diff --git a/.github/copilot-instructions.md b/.github/copilot-instructions.md
index cac0ca3344a..f90d31c99c2 100644
--- a/.github/copilot-instructions.md
+++ b/.github/copilot-instructions.md
@@ -92,7 +92,9 @@ platform, style, and regression workflows.
 `src/` and the corresponding `make fix-*`; build failures -> check for `-S cmake`,
 package dependencies, and VLA usage; unit tests -> rerun the single test with
 `ctest -V -R <name>`; regression tests -> verify the Python environment and whether
-example inputs were modified.
+example inputs were modified.  A unit-test failure on only ONE Linux CI job is
+usually the `LAMMPS_SIZES=bigbig` configuration (64-bit `tagint`) -- reproduce with
+a minimal bigbig build first (see the testing guide) before suspecting anything else.
 
 ## Repository Structure
 
@@ -244,6 +246,7 @@ automatically: read them before starting the corresponding kind of work.
 |---|---|
 | `src/KOKKOS/` styles (rules, policies) | `.github/instructions/kokkos.instructions.md` (auto) |
 | porting a style to KOKKOS | `.github/dev-docs/kokkos-porting-guide.md` + `kokkos-porting-backlog.md` |
+| porting/auditing `src/OPENMP/` (`/omp`) styles | `.github/dev-docs/openmp-porting.md` |
 | granular/DEM code or tests | `.github/instructions/granular-tests.instructions.md` (auto) |
 | documentation (`doc/`) | `.github/instructions/documentation.instructions.md` (auto) |
 | force-style YAML tests (`unittest/`) | `.github/instructions/force-style-tests.instructions.md` (auto) |
diff --git a/.github/dev-docs/kokkos-porting-backlog.md b/.github/dev-docs/kokkos-porting-backlog.md
index c0d75c9e818..67a2408bdc8 100644
--- a/.github/dev-docs/kokkos-porting-backlog.md
+++ b/.github/dev-docs/kokkos-porting-backlog.md
@@ -1,90 +1,399 @@
 # KOKKOS Porting Backlog
 
 **STATUS TABLES GO STALE.** Trust `ls src/KOKKOS/` and `git log` over this file.
-Last verified: 2026-07-06.
-
-History: pair Groups 1-4 (EXTRA-PAIR simple pairwise, Wolf/DSF/cut Coulomb, long-range
-Coulomb; ~30 styles) and fix Groups A-C (trivial force loops, wall styles, NH-sphere
-integrators, plus `compute temp/sphere`) were ported and merged onto `develop` in
-May-June 2026. Nine fake (sync-to-host) fix ports were committed and deleted in the same
-period ("remove fake KOKKOS ports" commit); see `git log` for details.
-
-Coverage snapshot at last verification: pair coverage essentially complete (~101 styles;
-all common ones done); kspace = plain `pppm` only; regions = `block` + `sphere` only.
-
-## Open pair-style groups
-
-- **Group 5 -- TIP4P** (high complexity: virtual M-site handling in the neighbor loop):
-  `tip4p/cut`, `tip4p/long`, `lj/cut/tip4p/cut`, `lj/cut/tip4p/long`, plus kspace
-  `pppm/tip4p`. **Ported on branch `kokkos-tip4p`** (pushed to the lammps/lammps remote):
-  shared header-only base `PairTIP4PKokkos<DeviceType,PairCPUBase>` plus
-  `PPPMTIP4PKokkos`. **PR not yet opened.** (Third-party TIP4P PRs #4971 and #4928 are
-  closed.)
-- **Group 6 -- granular/colloidal:** `gran/hooke` (no history arrays),
-  `gran/hertz/history` (needs shear-history Kokkos views).
-- **Group 7 -- MANYBODY three-body** (manual short-neighbor + three-body kernels; follow
-  `pair_sw_kokkos` / `pair_tersoff_kokkos`): `sw/mod`, `nb3b/harmonic`, `tersoff/mod/c`.
-- **Group 8 -- many-body / geometry-dependent** (custom kernels; the ASPHERE ones need
-  per-atom quaternions on device): `atm` (triple loop), `local/density` (two-pass loop),
-  `gayberne`, `resquared`, `line/lj`, `tri/lj`.
-- **Group 9 -- H-bond, dipole, per-atom sphere:** `hbond/dreiding/lj`,
-  `hbond/dreiding/morse`, `hbond/dreiding/lj/angleoffset`,
-  `hbond/dreiding/morse/angleoffset` (angle-dependent triple loops), `lj/sf/dipole/sf`,
-  `lj/expand/sphere`.
-
-## Fix/compute work in open PR #4989 (branch `more-kokkos-porting`, not yet merged)
-
-- Group D (per-atom stored state, KokkosBase): `fix spring/rg`, `ti/spring`,
-  `addtorque/group`.
-- Group E (thermostat/barostat coupling): `fix gjf`, `press/berendsen`,
-  `press/langevin`, `temp/csvr`, `temp/csld`.
-- Computes: `temp/partial`, `temp/profile`, `ke/atom`.
-
-## Group F triage
-
-- Real porting targets: `fix heat` (group-KE `parallel_reduce` + velocity-rescale
-  kernel), `fix indent` (per-atom force kernel; host-evaluate only the few variable
-  scalars per step and broadcast them into the kernel).
-- LEAVE UNPORTED (full-ports-only policy; no device work to offer): `fix move`
-  (`xoriginal` is a plain `double **` CPU array; a real port means converting it to a
-  DualView + KokkosBase first), `fix restrain` (`atom->map()` ghost lookups host-side),
-  `fix deform/pressure` (box-deformation logic is host-side scalar work).
-
-## Priority order (metric: device residency; NPT/barostatting first)
-
-1. Land the open work: PR #4989, and open a PR for branch `kokkos-tip4p` (NPT of TIP4P
-   water is a flagship GPU use case; the per-step host pair+kspace fallback -- not the
-   barostat -- is the real bottleneck).
-2. `fix heat/kk` and `fix indent/kk` (the Group F real targets).
-3. `compute temp/region/kk` -- gated on region coverage (only `block` and `sphere`
-   regions are ported; port the needed `region_*_kokkos` first).
-4. `fix box/relax/kk` (minimization-time barostat; lower frequency).
-5. Pair Groups 6-9, case by case.
-
-Deferred (not on any branch):
-
-- `ewald/kk`: Ewald is O(N^3/2); GPU pays off for large systems, where `pppm/kk` is what
-  is actually used. Ewald's real role is a CPU validation reference for small test
-  cases. The kspace GPU target is the PPPM family (e.g. `pppm/disp/kk`).
-- `compute stress/atom`, `pe/atom`, `centroid/stress/atom`: need framework work first
-  (see "per-atom virial/energy aggregation" in the porting guide); a host-aggregation
-  wrapper would be a fake port.
+Last verified: 2026-08-28 (end of the Tier 1 pass).
+
+Derived from an exhaustive scan: every style-registration macro (20 of them --
+`PairStyle`, `FixStyle`, `ComputeStyle`, `KSpaceStyle`, `RegionStyle`, ...) across
+all `src/**/*.h`, minus everything carrying a `/kk` registration, scored on three
+signals -- an existing `/gpu`/`/intel`/`/omp`/`/opt` variant (someone already found
+the style hot), occurrence count across `examples/` + `bench/`, and whether a
+`unittest/force-styles/tests/*.yaml` reference exists (96 unported pair styles and
+18 unported kspace styles have one, so a port is cheap to validate).
+
+## Coverage snapshot
+
+Counts are as of the end of the Tier 1 pass; the `/kk` column is
+`grep -l "^<Kind>Style(" src/KOKKOS/*_kokkos.h | wc -l`, which counts source
+files, not registrations.
+
+| Kind | base | `/kk` | real gap\* |
+|---|---|---|---|
+| Fix | 343 | 87 | ~213 |
+| Pair | 328 | 135 | ~181 |
+| Compute | 188 | 25 | ~149 |
+| KSpace | 27 | 2 | 23 |
+| AtomVec | 30 | 12 | 18 |
+| Bond / Angle / Dihedral / Improper | 97 | 71 | 18 |
+| Region | 10 | 7 | 2 |
+| Minimize | 10 | 4 | 4 |
+| NPair + NStencil + NBin | 103 | 19 | **1** (see "Neighbor" below) |
+| Command, Dump | 95 | 2 | 0 -- setup-time / host I/O |
+
+\* excludes `DEPRECATED` aliases, `zero` styles, upper-case internal styles, and
+external-library wrappers.
+
+History: pair Groups 1-4 (~30 styles), fix Groups A-C, the TIP4P family (`tip4p/cut`,
+`tip4p/long`, `lj/cut/tip4p/cut`, `lj/cut/tip4p/long`, `pppm/tip4p`), fix Groups D-E
+(`spring/rg`, `ti/spring`, `addtorque/group`, `gjf`, `press/berendsen`,
+`press/langevin`, `temp/csvr`, `temp/csld`), `fix heat`, and computes
+`temp/partial`, `temp/profile`, `temp/ramp`, `ke/atom` are all **merged**.  Nine fake
+(sync-to-host) fix ports were committed and deleted again; see the "remove fake
+KOKKOS ports" commit.
+
+## Framework facts worth knowing before you scope a port
+
+These are easy to get wrong from memory, and several older backlog entries were
+written before they were true:
+
+- **A device-callable atom map exists.** `AtomKokkos::map_kokkos<DeviceType>()`
+  (`src/KOKKOS/atom_kokkos.h:144`, `atom_map_kokkos.cpp`), already used by
+  `fix_shake_kokkos`, `fix_cmap_kokkos` and `fix_rigid_small_kokkos`.  "It calls
+  `atom->map()`" is a cost, not a blocker.
+- **Region + atom-style variables are solved** in `fix_setforce_kokkos.cpp`: it
+  errors out via `dynamic_cast<KokkosBase *>` on an unported region, calls
+  `regionKKBase->match_all_kokkos(groupbit, k_match)`, and host-evaluates atom-style
+  variables into a DualView the kernel reads.  Any `setforce`-shaped fix inherits
+  the recipe for free.
+- **Group reductions exist on device.** `src/KOKKOS/group_kokkos.h` provides
+  `mass_kk`, `xcm_kk`, `vcm_kk`, `angmom_kk`, `inertia_kk`, `gyration_kk` and
+  `gyration_tensor_kk`.
+- **Neighbor stencils are deliberately host-computed.**
+  `npair_kokkos.cpp::copy_stencil_info()` calls the base `NPair::copy_stencil_info()`
+  and memcpy's the result into device views.  A stencil is a handful of integer
+  offsets computed once per re-bin; there is nothing to parallelize.
+- **`PPPMKokkos` is ik-differentiation only** -- `pppm_kokkos.cpp:145` errors on
+  `kspace_modify diff ad`.  This shapes every PPPM-adjacent estimate.
+- **Missing framework pieces** that gate whole clusters: no uniform device accessor
+  for per-atom virial/energy across the seven force hierarchies; no device
+  reverse-comm for computes; no KOKKOS `fix STORE/ATOM`; no KOKKOS local-data
+  (`array_local`) framework; no `compute chunk/atom` on device.
+
+## Tier 0 -- framework work that unblocks the most
+
+1. **`NBinMulti` on device** + a `MULTI` template parameter on `NPairKokkos`.
+   `neighbor multi` is a hard error under KOKKOS (`neighbor_kokkos.cpp:125`), which
+   costs polydisperse granular and colloidal users the O(N) collection optimization
+   -- exactly the workloads where `gran/hooke/history/kk`, `colloid/kk`,
+   `yukawa/colloid/kk` and `wall/gran/kk` already run on device.  The stencil side
+   is free (see above): reuse the host `NStencilMulti` stencils via the existing
+   memcpy.  **Highest-value neighbor work by a wide margin.**
+2. **KOKKOS `fix STORE/ATOM`** (DualView `astore` + `KokkosBase::pack_exchange_kokkos`,
+   `fix_spring_self_kokkos` pattern).  Unblocks `compute displace/atom` and
+   `compute msd` -- that is the right unit of work, not the computes.
+3. **Device reverse-comm for computes** (`KokkosBase` + `CommKokkos`).  No compute
+   anywhere does `pack/unpack_reverse_comm_kokkos` today.  Unblocks
+   `compute contact/atom`, `snad/atom`, `snav/atom`.
+4. **Uniform device per-atom virial/energy accessor** (`k_vatom`/`k_eatom` live
+   privately inside each KOKKOS subclass).  Unblocks `compute stress/atom`,
+   `pe/atom`, `centroid/stress/atom`, `heat/flux`, and the meta-computes
+   (`reduce`, `slice`, `global/atom`, `fix pair`) that read other styles'
+   `vector_atom`/`array_atom` host pointers.
+5. **Lift the `kspace_modify diff ad` restriction** in `pppm_kokkos.cpp:145`.  Not a
+   new style, but `diff ad` is the memory-efficient recommendation for large PPPM
+   runs -- arguably higher value than any new kspace style.
+6. **Region dispatch refactor -- partly done.** The concrete-type list that
+   `fix wall/region/kk` templates its functor on now lives once, in
+   `region_kokkos_styles.h`, and drives both the dispatch and the error message, so
+   adding a region/kk style is a one-line change there.  The dispatch is still a
+   `dynamic_cast` chain with one template instantiation per region type times
+   device/host times precision; replacing it with a virtual device interface is
+   what is left.
+
+## Tier 1 -- mechanical, template already in tree
+
+**Complete** on branch `more-kokkos-porting`, except for the two items listed
+under "Not done" at the end.  Everything below was verified either against the
+existing `unittest/force-styles` YAML references (which exercise every `/kk`
+variant automatically) or, where no reference exists, against the CPU style on a
+hand-written deck run serial and under `mpirun -np 2`.
+
+### Done
+
+- **Minimizers:** `min sd`, `min quickmin`.  `MinKokkos`/`MinLineSearchKokkos`
+  supply the device machinery, so both are small; they reproduce the CPU
+  trajectory step for step.  Registering `min_fire_kokkos` in `Install.sh`, which
+  was missing, came along with them.
+- **Regions:** `plane`, `prism`, `cylinder`, `cone`, `ellipsoid`.  The concrete-type
+  list that `fix wall/region/kk` needs now lives once in `region_kokkos_styles.h`;
+  the six fixes that only need `match_all_kokkos` (`addforce`, `aveforce`, `efield`,
+  `electron/stopping`, `oneway`, `setforce`) test `dynamic_cast<KokkosBase *>`
+  instead of a hardcoded style list, so they accept every ported region
+  automatically.
+- **Fixes (13):** `flow/gauss`, `damping/cundall`, `viscous/nonlinear`,
+  `store/force`, `wall/harmonic/outside` (plus the `wall/harmonic/returned` alias),
+  `brownian`, `addtorque/atom`, `settorque/atom`, `nvk`, `baoab`, `wall/piston`,
+  `propel/self`, `nve/asphere/noforce`.  `propel/self` errors out on QUAT mode and
+  `nve/asphere/noforce` on `atom->superellipsoid_flag`, both because
+  `AtomVecEllipsoidKokkos` has no bonus data for them.  `baoab` and `brownian` carry
+  `skip_tests: kokkos_*` in their YAML references for the same reason `langevin` and
+  `gjf` do: the device RNG stream cannot reproduce the CPU Marsaglia stream.  At
+  T = 0, where the noise amplitude vanishes, `baoab/kk` is bit-identical to the CPU
+  style including the thermostat energy tally.
+- **Pair styles on the `pair_kokkos.h` template (23):**
+  - FEP soft-core (8): `lj/cut/soft`, `coul/cut/soft`, `lj/cut/coul/cut/soft`,
+    `lj/class2/soft`, `morse/soft`, `coul/long/soft`, `lj/cut/coul/long/soft`,
+    `lj/charmm/coul/long/soft`.  No `ncoultablebits` anywhere in `src/FEP/`, so the
+    long variants evaluate erfc directly and need no table specialisation.
+    `fix adapt/fep` needs no special handling: it calls `Pair::reinit()`, which runs
+    `init_one()` for every type pair, and each `/kk` style marks `k_params` modified
+    there.
+  - CORESHELL `/cs` (8): `coul/long/cs`, `born/coul/long/cs`, `buck/coul/long/cs`,
+    `lj/cut/coul/long/cs`, `lj/class2/coul/long/cs`, `coul/wolf/cs`,
+    `born/coul/wolf/cs`, `born/coul/dsf/cs`.  The six-term B0..B5 erfc series goes
+    with its **own** EWALD_P (9.95473818e-1), not `EwaldConst::EWALD_P`, which pairs
+    with the A1..A5 series -- using the wrong one is an O(1) error, not a rounding
+    one.  In the four styles that combine LJ with long-range Coulomb the CPU lets
+    the EPS_EWALD_SQR correction reach the LJ term through a shared `r2inv`;
+    `pair_kokkos.h` calls `compute_fpair` without `factor_coul`, so the `/kk`
+    variants apply it to the Coulomb term only.  The difference is bounded by
+    EPS_EWALD_SQR/rsq and only shows up for pairs with 0 < special_coul < 1 and
+    special_lj > 0 (measured 7.7e-12 relative); the eight affected YAML references
+    have their `epsilon` raised to about four times that.
+  - Singletons (7): `lj/smooth/linear` (and its `lj/sf` alias), `nm/cut/split`,
+    `coul/slater/cut`, `born/coul/dsf`, `lj/expand/sphere`, `lj/relres`,
+    `lj/charmmfsw/coul/charmmfsh`.
+- **Many-body derivations (4):** `sw/mod`, `tersoff/mod/c`, `gran/hooke`,
+  `gran/hertz/history`.  Following the package convention, each derives from its own
+  CPU class with the parent KOKKOS implementation copied and edited, as
+  `tersoff/mod` and `lj/charmm/coul/charmm/implicit` already do.  `tersoff/mod/c`
+  rejects the `shift` keyword like the other KOKKOS tersoff styles, so its shift
+  reference now skips the accelerator variants.
+- **Bonded table styles (4):** `bond table`, `angle table`, `dihedral table`,
+  `dihedral table/cut`.  The data `compute_table()` builds on the host goes into
+  device views indexed by table number, and `uf_lookup()` becomes a
+  `KOKKOS_INLINE_FUNCTION`.  The bond and angle arrays carry one padding element,
+  because their spline branch reads `itable+1` one past the end at the last bin,
+  where its weight is exactly zero; the dihedral tables are cyclic and wrap instead.
+  `dihedral table` carries a device `minimum_image()` and the box data it needs,
+  following `bond_harmonic_restrain/kk`.
+- **Computes (7):** `ke`, `com`, `inertia`, `gyration`, `entropy/atom`,
+  `centro/atom`, `hexorder/atom`.  `GroupKokkos` gains `gyration_kk()` and
+  `gyration_tensor_kk()` next to the existing five reductions.  `compute inertia`
+  skips the extended-particle term entirely when no ellipsoid/line/tri/body atom
+  style is defined, which is when it contributes nothing, and only then falls back
+  to the host loop.  `centro/atom` supports `axes yes`: that path needs only cross
+  and normalize, not the eigensolver an earlier version of this file assumed.
+
+### Not done, and why
+
+- **`bond special` is not portable.**  Its `compute()` calls `Pair::single()` on the
+  host for every bond, and there is no device `single()` in the KOKKOS pair styles
+  to call instead.  Porting it means giving every pair style a device `single()`
+  -- a framework item, not a style port.
+- **Atom styles** (`sph`, `peri`, `edpd`/`mdpd`/`tdpd`, `electron`, `smd`, `apip`,
+  `oxdna`) were deliberately deferred: every atom style the rest of Tier 1 needs
+  (`sphere`, `ellipsoid`, `dipole`, `charge`, `full`, `molecular`, `atomic`) is
+  already ported, and none of these packages has a ported pair/bond/fix style, so a
+  `/kk` atom vec would lift the `AtomKokkos::new_avec` hard error but leave the
+  physics on the host.  `AtomKokkos::new_avec` hard-erroring still makes them the
+  highest-leverage *gating* items in the scan; each needs new masks in
+  `atom_masks.h` (`RHO/DRHO/ESPH/DESPH/VEST`, `EDPD_*`, `CC`,
+  `ERADIUS/ERVEL/ERFORCE`), none of which exist today.  Do **not** port
+  `atom_style template`: `neighbor_kokkos.cpp:88` errors on molecule templates
+  because the KK neighbor build reads special bonds from the per-atom `special`
+  list only, so porting the vec without fixing the builder would make neighbor
+  lists silently wrong.
+
+### CPU bugs this pass turned up
+
+Two were fixed in place, because a `/kk` variant cannot reproduce them:
+
+- `pair lj/smooth/linear` (and its `/omp` clone, and the `lj/sf` alias) scaled
+  `fpair` by `factor_lj` but tallied the pair energy unscaled, so with any
+  `special_bonds` setting other than 1.0 the reported van der Waals energy did not
+  match the forces, nor what `single()` returns.  `pair_kokkos.h` always applies
+  `factor_lj` to `compute_evdwl()`.
+- `~PairLJCharmmfswCoulCharmmfsh()` restored the LAMMPS Coulomb conversion constant
+  before checking `copymode`, so every functor copy going out of scope reset
+  `force->qqr2e` and the next `Force::init()` rebuilt `qqrd2e` from the wrong value.
+  This is rule 1 of the KOKKOS instructions, and its
+  `lj/charmmfsw/coul/long` sibling already had the guard in the right place.
+
+Two more were left alone, and the `/kk` styles reproduce them:
+
+- `pair morse/soft`'s `compute()` does not subtract `offset[][]` from `evdwl`, while
+  its `single()` does.
+- `compute entropy/atom`'s first histogram bin has `rbinsq[0] = 0`, so an atom with
+  a neighbor inside `3*sigma` gets a division by zero and a NaN.
+
+## Tier 2 -- moderate effort, clear payoff
+
+- **QEQ family (6 fixes + `qeq/comb`).** All build a CSR sparse `H` over the neighbor
+  list then run CG with a forward comm per iteration -- exactly what the existing
+  1753-line `fix_qeq_reaxff_kokkos.cpp` does.  The shared `FixQEq` base means one
+  port of the base machinery covers all six.  **The largest block of genuine,
+  unblocked device work in the scan.**  `qeq/dynamic` and `qeq/fire` skip CG.
+- `fix indent` -- four per-atom force loops (sphere/cylinder/plane/cone).  Only the
+  `compute_equal` scalars need host evaluation + broadcast.  Note it has grown to
+  ~1140 lines with four geometry variants; this is no longer a small port.
+- `nvt`/`npt`/`nph/asphere` as `FixNHAsphereKokkos : FixNHKokkos<DeviceType>`
+  overriding `nve_v`/`nve_x`/`nh_v_temp` for angmom (the nh-sphere lesson), plus a
+  new `compute temp/asphere/kk`.
+- `pppm/stagger/kk` -- `PPPMStaggerKokkos : PPPMKokkos<DeviceType>`, run the existing
+  kernels twice with a shifted `shiftone`.  The most realistic KSPACE target.
+- `nb3b/harmonic` (copy `pair_sw_kokkos`, delete `twobody`), then `nb3b/screened`
+  rides along free.
+- `pair atm` -- clean triple loop over one neighbor list, no tables/comm/map; the
+  cleanest *new* many-body kernel available.  Needs `ev_tally3` on device.
+- `pair lj/sf/dipole/sf` -- pure cutoff dipole, no kspace dependency, so it is the
+  honest DIPOLE target (unlike `lj/cut/dipole/long`, which needs an unported kspace).
+- `pair lubricate` -- no bonus data; blockers are host-scalar (query `fix deform`/
+  `fix wall` each step, copy into the functor; template on `flaglog`/`flagfld`).
+- `pair kolmogorov/crespi/z` and `lebedeva/z` -- no normals at all (normal = z), so
+  no ILP machinery.  Small hand kernels; the force is anisotropic, so they do *not*
+  fit `compute_fpair`.
+- `fix msst`, `fix rattle` (subclass of the ported `FixShake`), `fix wall/table`,
+  `wall/ees`, `wall/reflect/stochastic`, `fix gld`, `fix ffl`.
+- `compute rdf` (neighbor-list histogram with `atomic_add` into a device bin array),
+  `compute sna/atom` (`sna_kokkos_impl.h` already puts the descriptor on device).
+- `pair vashishta/table`, `pair gw` (Tersoff-shaped; copy `pair_tersoff_kokkos`).
+- `pair coul/exclude` -- needs a hand kernel, not the template: the CPU loop
+  deliberately has no `rsq < cutsq` guard and skips `sbmask(j) == 0`.
+
+## Tier 3 -- hard, but the only things that move flagship workloads
+
+- **`pair granular`** (the modern unified granular style, 52 example decks).  Not a
+  port, a redesign: physics lives in a runtime-composed hierarchy of virtual
+  `GranSubMod` objects invoked per contact through `model->calculate_forces()`.
+  Device execution needs the whole sub-model set converted to compile-time tags or
+  an integer switch.
+- **`pppm/disp`** (8860 lines).  Second grid family plus up to seven dispersion
+  bricks for arithmetic mixing plus a ragged `density_brick_none` path.  Mitigations:
+  a0..a6 share `gc6`/`fft*_6`, and `poisson_ik`/`poisson_peratom` are already
+  parameterized on `FFT3d*`.  **Realistic scoping: `function[0]` (coulomb) +
+  `function[1]` (geometric mixing) only, hard-error on arithmetic/none.**  Even that
+  is ~2x the existing `pppm_kokkos.cpp`.
+- `pair lj/long/coul/long`, `buck/long/coul/long` -- runtime `ewald_order` bitmask
+  picks four-plus kernel variants, two table sets, and long-range dispersion changes
+  `special_lj` semantics.  Pointless before `pppm/disp/kk`.
+- `pair gayberne` then `resquared` -- `AtomVecEllipsoidKokkos` and
+  `MathExtraKokkos::quat_to_mat` exist, so the infrastructure is there; the cost is
+  per-pair 3x3 algebra and register pressure.  Do gayberne first.
+- **INTERLAYER ILP family** -- gated on one piece of machinery: `ILP_neigh()` (a
+  private 3-nearest-neighbor list built from the pair list) plus `calc_normal()`
+  (per-atom normals and full derivative tensors).  Once `ilp/graphene/hbn/kk` exists,
+  `saip/metal`, `ilp/tmd`, `kolmogorov/crespi/full`, `aip/water/2dm` and
+  `saip/metal/tmd` ride along nearly free.
+- `pair thole` + `lj/cut/thole/long` -- `atom->map(drudeid[i])` + `closest_image` per
+  atom; precompute partner indices into a device view once per reneighbor.
+- `pair hbond/dreiding/lj` (then `/morse` free) -- walks bond topology via
+  `atom->map(klist[kk] + tagprev)`, needs molecule-template `tagprev` offsets and a
+  3-body angular force.
+- `pair eam/cd`, `meam/spline`, `local/density`, `eim`, `dispersion/d3` -- all need
+  the same missing piece, **device pair forward+reverse comm** for a per-atom density
+  and its derivative.  Build that helper once and all five become moderate.
+- `fix ttm` and `ttm/grid`.
+- `ewald/kk` -- deferred as O(N^1.5), but technically the *easiest* kspace here (two
+  `parallel_reduce` over kmax x nlocal plus a force kernel), and it has `/gpu`+`/omp`.
+  Worth keeping on the list as a cheap device-residency win for small/medium systems.
 
 ## Do NOT port
 
-- **`fix npt/kk` and `nph/kk` are COMPLETE full ports.** `fix_npt_kokkos` /
-  `fix_nph_kokkos` create a `temp/kk` temperature and a `pressure` compute that *uses*
-  it; every integrator hook (`nh_v_press`, `nve_v`, `nve_x`, `nh_v_temp`) and `remap()`
-  (via `DomainKokkos::x2lamda`/`lamda2x`) runs as a device kernel, including the
-  triclinic path. Nothing remains to do on the Nose-Hoover barostat itself.
-- **Do NOT port `compute pressure`.** It has `datamask_read = datamask_modify =
-  EMPTY_MASK`: no per-atom loop at all -- the scalar/vector is the temperature scalar
-  (already from `temp/kk`) plus the global `virial[6]` arrays (already reduced on-device
-  by the force styles). The `if (!pressure->kokkosable) atomKK->sync(...)` guard in
-  `fix_nh_kokkos` therefore syncs **nothing**. A `pressure/kk` wrapper would eliminate a
-  no-op and add zero GPU work.
-- Any fix whose per-atom work cannot run on-device: `move`, `restrain`,
-  `deform/pressure` (see the Group F triage above), and anything coupling to an external
-  library (`colvars`). Leaving them unported is the correct outcome.
-- `fix ilves/omp` -- per-cluster OpenMP threading was benchmarked and rejected (net
-  slowdown); the same reasoning argues against a KOKKOS thread-parallel variant.
+**No device work to offer.** `compute pe` and `compute pressure` (both have
+`datamask_read = datamask_modify = EMPTY_MASK`: no per-atom loop at all -- the
+scalar is the temperature scalar plus the global `virial[6]`, already reduced
+on-device by the force styles) - `fix ave/time`, `fix vector`, `fix print`,
+`fix set`, `fix store/state`, `compute property/atom` - all `Command` and `Dump`
+styles (setup-time or host I/O).
+
+**Meta-styles over other styles' host pointers** -- a `/kk` would be a fake port:
+`compute reduce`, `reduce/region`, `slice`, `global/atom`, `fix pair`, `fix ave/atom`.
+These fall out of Tier 0 item 4, not out of individual ports.
+
+**Inherently host: atom count or topology changes.** `fix deposit`, `evaporate`,
+`pour`, `append/atoms`, and all of MC (`gcmc`, `widom`, `atom_swap`, `bond_break`,
+`bond_create`, `charge/regulation`).  `fix tfmc` additionally has an unbounded
+per-atom rejection while-loop.
+
+**Inherently serial algorithms.** `fix thermal/conductivity` and `fix viscosity`
+(Mueller-Plathe sorted insertion + `MPI_Allreduce(MAXLOC)`) - `compute born/matrix`,
+`stress/mop`, `fabric` (all need the host `pair->single()` virtual, which has no
+`pair_kokkos.h` counterpart) - `fix numdiff`, `numdiff/virial` (an `MPI_Allreduce`
+per atom per dimension) - `fix gle` (dense matrix product over packed velocities).
+
+**`fix move`, `fix deform/pressure`** -- box-deformation logic and `xoriginal` as a
+plain `double **`; host-side scalar work.  **`fix restrain`** -- portable now that a
+device map exists, but the restraint list is typically under 100 entries, so there is
+no GPU payoff.
+
+**Whole `TALLY` package** -- built on `Pair::add_tally_callback`, a host callback
+invoked per-pair inside the CPU pair loop.  `grep -rn "tally_callback" src/KOKKOS/`
+returns nothing.  Structurally incompatible.
+
+**The SPIN package -- all of it.**  `atom_vec_spin_kokkos` exists, which makes SPIN
+look like a ready target.  It is not.  `fix nve/spin`'s symplectic update is an
+explicitly *sequential* sweep: `ComputeInteractionsSpin(i)` recomputes atom i's
+neighbor sum, `AdvanceSingleSpin(i)` writes `sp[i]`, forward then backward, with
+`comm->forward_comm()` **inside** the loop and a red-black sectoring scheme for MPI,
+because each atom must see its neighbors' *updated* spins.  A device port needs a
+different algorithm (real graph coloring), not a kernel translation.
+`fix langevin/spin` has `setmask()` returning 0 and is called from inside that sweep,
+so it cannot be ported independently.  And all six `pair_spin_*` styles are unported,
+so even a perfect `precession/spin/kk` would still force a full `sp`/`fm` host
+round-trip every step.  All-or-nothing, and the "all" is an algorithm redesign.  The
+same reasoning rules out `min spin`, `min spin/cg` and `min spin/lbfgs`.
+
+**External libraries.** `pair lepton` and `bond`/`angle`/`dihedral lepton` (host JIT
+expression trees) - `hdnnp` (n2p2) - `quip` (QUIP/GAP) - `voronoi/atom` (voro++) -
+`ptm/atom` - `colvars`, `plumed`, `mdi`, `scafacos`, `kim`, `mbx`.
+
+**`kspace msm` and `msm/cg`** -- ragged `double ****` multigrid hierarchy with an
+`MPI_Comm` per level, and its niche (non-periodic) is not a GPU workload.  This also
+makes `pair coul/msm`, `lj/cut/coul/msm` etc. pointless despite their `/gpu` variants.
+
+**ELECTRODE** (`ewald/electrode`, `pppm/electrode`, `fix electrode/conp`) -- blocked
+on the interface, not the kspace: `ElectrodeKSpace::compute_matrix` builds a dense
+N_elec x N_elec capacitance matrix for host LAPACK inversion.  Even a perfect
+`pppm/electrode/kk` grid path leaves the fix host-bound.
+
+**`atom_style body`** (polymorphic `Body *bptr` plus ragged per-particle payloads) and
+**`atom_style template`** -- `neighbor_kokkos.cpp:88` errors on molecule templates
+because the KK neighbor build reads special bonds from the per-atom `special` list
+only.  Porting the vec without fixing the builder would make neighbor lists
+**silently wrong**.
+
+**`fix rigid` (big) and `rigid/nve|nvt|npt|nph`** -- bodies replicated on all procs
+with 14 `MPI_Allreduce` over `nbody` per step.  `rigid/small` is the recommended
+style and is already fully ported.
+
+**`fix npt/kk` and `nph/kk` are COMPLETE full ports** -- every integrator hook
+(`nh_v_press`, `nve_v`, `nve_x`, `nh_v_temp`) and `remap()` (via
+`DomainKokkos::x2lamda`/`lamda2x`) runs as a device kernel, including the triclinic
+path.  Nothing remains to do on the Nose-Hoover barostat itself.
+
+**`pair airebo`/`airebo/morse`/`airebo/bc`, `rebo`, `comb`, `comb3`** -- variable-depth
+bond-path search, torsion, bicubic spline patches, self-consistent QEq.  No
+accelerator package in LAMMPS has ever ported AIREBO (OPENMP/INTEL only).
+
+**`pair srp`** -- needs `fix SRP` pseudo bond-particles; `onetwoexclude()` mutates
+`firstneigh` in place on the host.
+
+**`fix ilves/omp`** -- per-cluster OpenMP threading was benchmarked and rejected (net
+slowdown); the same reasoning argues against a KOKKOS thread-parallel variant.
+
+**r-RESPA** -- four independent blockers: no `RespaKokkos`; every KOKKOS pair style
+sets `respa_enable = 0`, so there is nothing to accelerate; `FixRespa::f_level` is a
+private `double ***` needing DualView plus exchange packing; and there are no `/kk`
+respa neighbor lists.  The largest single item in this assessment -- recommend
+against without a concrete user driving it.
+
+## Neighbor: what the raw counts actually mean
+
+Do **not** track `NStencilStyle` or `NPairStyle` as a gap.
+
+- `NStencilStyle` is 16 base styles and 0 `/kk`, and always will be: KOKKOS reuses
+  the host-computed stencils (see "Framework facts" above).  A pure counting artifact.
+- Of the ~150 non-kk `NPairStyle` registrations: roughly half are `/omp` variants
+  (KOKKOS threads via Kokkos); many are `atomonly` micro-variants that
+  `NPairKokkos<DeviceType,HALF,NEWTON,GHOST,TRI,SIZE>` folds into one templated
+  kernel; every `nsq` variant is deliberately rejected (`neighbor_kokkos.cpp:125` --
+  N-squared build is never right on a GPU); `multi/old` was removed from LAMMPS
+  entirely; and the respa lists cannot be requested by anything (see r-RESPA above).
+- `NBinStyle` is three real base styles (`standard`, `multi`, `ssa`) plus `intel`,
+  with two ported (`kk`, `ssa/kk`).
+
+The honest gap list is **one item: `multi` binning** (Tier 0 item 1), plus
+`skip/size/off2on` and `skip/size/off2on/oneside` as a distant second (used by
+granular hybrid setups and by `fix wall/gran/region` / GRANSURF; `NPairSkipKokkos`
+has no OFF2ON or ONESIDE variant).
diff --git a/.github/dev-docs/kokkos-porting-guide.md b/.github/dev-docs/kokkos-porting-guide.md
index 88e17460446..372ed6e0516 100644
--- a/.github/dev-docs/kokkos-porting-guide.md
+++ b/.github/dev-docs/kokkos-porting-guide.md
@@ -609,6 +609,13 @@ capturer can exist at a time" failure -- the drivers echo each captured section
 completes, so the last echoed line pinpoints where the throw escaped. A style with no
 `/kk` variant that cannot run under VerletKokkos needs `skip_tests: kokkos_gpu` in YAML.
 
+Mixed precision is a separate validation target per backend: a style that passes the
+mixed-precision fixtures in a HOST-only KOKKOS build can still produce NaNs on a GPU
+build when intermediate float-range limits are hit (class example: `exp()` of a large
+positive argument overflows in `float` -- reaxff/kk).  Run the `kokkos_gpu_mixed`
+fixture on a real device before declaring mixed-precision support clean; if a style is
+numerically unfit for single/mixed, add the corresponding `skip_tests` entries instead.
+
 ## KOKKOS test build
 
 ```bash
diff --git a/.github/dev-docs/kokkos-tier1-verification/.gitignore b/.github/dev-docs/kokkos-tier1-verification/.gitignore
new file mode 100644
index 00000000000..89f9ac04aac
--- /dev/null
+++ b/.github/dev-docs/kokkos-tier1-verification/.gitignore
@@ -0,0 +1 @@
+out/
diff --git a/.github/dev-docs/kokkos-tier1-verification/README.md b/.github/dev-docs/kokkos-tier1-verification/README.md
new file mode 100644
index 00000000000..6009fa8c43e
--- /dev/null
+++ b/.github/dev-docs/kokkos-tier1-verification/README.md
@@ -0,0 +1,81 @@
+# KOKKOS Tier-1 verification decks
+
+Hand-written input decks that exercise every style ported to KOKKOS in the
+Tier-1 pass, for styles whose behavior the `unittest/force-styles` YAML
+fixtures do not cover (fixes, computes, regions, minimizers, granular pair
+styles) and, as a second opinion, for those they do.
+
+The point of running them is that the `package kokkos` defaults are not the
+settings a GPU run gets.  Without a GPU, LAMMPS defaults to `comm no`,
+`sort no`, `atom/map no`, `neigh half`, `newton on` and `gpu/aware off`,
+which routes around the device communication, sorting and atom-map paths.
+`run_checks.sh` therefore drives every KOKKOS run with
+
+    -pk kokkos neigh full newton off comm device sort device atom/map device gpu/aware on
+
+which is what a GPU build would pick, and falls back to `neigh half newton on`
+(third field of a `CASES` line) for the styles that require a half neighbor
+list.
+
+## Building
+
+`tier1-packages.cmake` turns on the packages these decks need and nothing
+else.  The two executables the passes below want, from the top of the
+repository:
+
+    cmake -S cmake -B build-sync -G Ninja \
+      -C .github/dev-docs/kokkos-tier1-verification/tier1-packages.cmake \
+      -D PKG_KOKKOS=on -D Kokkos_ENABLE_SERIAL=on -D BUILD_MPI=on \
+      -D CMAKE_BUILD_TYPE=Release -D KOKKOS_DEBUG_SYNC=on \
+      -D BUILD_SHARED_LIBS=on -D DOWNLOAD_POTENTIALS=off -D ENABLE_TESTING=on
+
+    cmake -S cmake -B build-poison -G Ninja \
+      -C .github/dev-docs/kokkos-tier1-verification/tier1-packages.cmake \
+      -D PKG_KOKKOS=on -D Kokkos_ENABLE_SERIAL=on -D BUILD_MPI=on \
+      -D CMAKE_BUILD_TYPE=RelWithDebInfo \
+      -D KOKKOS_DEBUG_SYNC=on -D KOKKOS_DEBUG_SYNC_ASAN=on \
+      -D BUILD_SHARED_LIBS=on -D DOWNLOAD_POTENTIALS=off
+
+`step0` and `mpi` only compare styles against each other and run in any
+build; the detector passes need `build-sync`, and `poison` needs
+`build-poison`.
+
+## Usage
+
+    ./run_checks.sh step0       # thermo: plain CPU styles vs KOKKOS styles, same binary
+    ./run_checks.sh detect      # LMP_KOKKOS_WATCH / LMP_KOKKOS_STALE detectors
+    ./run_checks.sh mpi         # step0 again under two MPI ranks
+    ./run_checks.sh detect_mpi  # detect again under two MPI ranks
+    ./run_checks.sh poison      # LMP_KOKKOS_POISON, needs the ASan build
+
+`step0` runs each deck twice from the same executable, once with the plain
+styles and once with `-sf kk`, and compares every thermo column with
+`cmp.py`.  A column is equal when `|a-b| <= 1e-8 + 1e-6*max(|a|,|b|)`; the
+reported number is the ratio to that tolerance, so anything above 1.0 fails.
+
+The `mpi` and `detect_mpi` passes repeat the same cases under
+`mpirun -np 2`, which is what exercises the exchange and border
+communication; `MPIRUN` can be overridden in the environment.
+
+`detect` needs an executable built with `-D KOKKOS_DEBUG_SYNC=on`; see
+`../kokkos-sync-debugging.md` for what the reports mean and for the
+poison-mode build that pinpoints a stale access.  `poison` runs that build
+(`build-poison/lmp`, or `POISON_LMP`) with `LMP_KOKKOS_POISON=1`, which
+makes the non-current side of every view unreadable so AddressSanitizer
+stops at the offending instruction; it is the only detector that sees a
+read through a plain pointer.  Judge its output by
+diffing the reported labels (array plus the routine that touched it)
+against a run of a style of the same shape that is known to be clean, not
+by their absolute number: the KOKKOS infrastructure reports a fixed set of
+labels for every input.  `LMP` and `OUT` can be set in the environment;
+`LMP` defaults to `build-sync/lmp` at the top of the repository.
+
+## Layout
+
+`common_lj.mod` (LJ melt), `common_sphere.mod` (sphere-style melt) and
+`mol_head.mod` (`data.fourmol`, read from `unittest/force-styles/tests`) are
+the shared setups; each `in.*` deck includes one of them and cycles through a
+family of styles with an index variable, so one deck covers a whole work
+package.  `common_lj.mod` leaves the boundary in an index variable `bnd` so a
+deck that needs a non-periodic or shrink-wrapped z can set it before the
+include.
diff --git a/.github/dev-docs/kokkos-tier1-verification/cmp.py b/.github/dev-docs/kokkos-tier1-verification/cmp.py
new file mode 100755
index 00000000000..d4c0f87868e
--- /dev/null
+++ b/.github/dev-docs/kokkos-tier1-verification/cmp.py
@@ -0,0 +1,40 @@
+#!/usr/bin/env python3
+"""Compare the thermo rows of two LAMMPS screen dumps.
+
+A column is considered equal when |a-b| <= ATOL + RTOL*max(|a|,|b|).  The
+absolute term matters: several decks print quantities that sit at round-off
+around zero (a constraint force that should cancel, the fmax of a converged
+minimization), where a pure relative test reports a huge difference for an
+absolute difference of 1e-16.  The reported number is the ratio to that
+tolerance, so 1.0 is exactly at the limit and anything above it fails.
+"""
+import sys, re, math
+
+ATOL = 1.0e-8
+RTOL = 1.0e-6
+
+num = re.compile(r'^\s*\d+((\s+-?(\d+\.?\d*|nan|inf)([eE][-+]?\d+)?){2,})\s*$')
+
+def rows(f):
+    out = []
+    try: lines = open(f, errors="replace")
+    except OSError: return out
+    for line in lines:
+        if "%" in line or "CPU" in line: continue
+        if num.match(line): out.append([float(x) for x in line.split()])
+    return out
+
+a, b, label = rows(sys.argv[1]), rows(sys.argv[2]), sys.argv[3]
+if not a or not b:
+    print("%-46s %-12s %s" % (label, "NO-OUTPUT", "cpu=%d kk=%d rows" % (len(a), len(b)))); sys.exit()
+if len(a) != len(b):
+    print("%-46s %-12s %s" % (label, "ROWMISMATCH", "cpu=%d kk=%d" % (len(a), len(b)))); sys.exit()
+m = 0.0; nan = 0
+for ra, rb in zip(a, b):
+    for u, v in zip(ra, rb):
+        if math.isnan(u) or math.isnan(v):
+            if not (math.isnan(u) and math.isnan(v)): nan += 1
+            continue
+        m = max(m, abs(u - v) / (ATOL + RTOL * max(abs(u), abs(v))))
+verdict = "OK" if (m <= 1.0 and nan == 0) else "DIVERGED"
+print("%-46s %-12s %.3e%s" % (label, verdict, m, "  nan-mismatch=%d" % nan if nan else ""))
diff --git a/.github/dev-docs/kokkos-tier1-verification/common_lj.mod b/.github/dev-docs/kokkos-tier1-verification/common_lj.mod
new file mode 100644
index 00000000000..b6245eda5a3
--- /dev/null
+++ b/.github/dev-docs/kokkos-tier1-verification/common_lj.mod
@@ -0,0 +1,17 @@
+# shared LJ melt setup used by the fix/compute/region decks
+units           lj
+atom_style      atomic
+atom_modify     map array
+variable        bnd index "p p p"
+boundary        ${bnd}
+lattice         fcc 0.8442
+region          box block 0 8 0 8 0 8
+create_box      2 box
+create_atoms    1 box
+mass            * 1.0
+set             group all type/fraction 2 0.35 5738
+velocity        all create 1.2 87287 loop geom
+pair_style      lj/cut 2.5
+pair_coeff      * * 1.0 1.0 2.5
+neighbor        0.3 bin
+neigh_modify    delay 0 every 1 check yes
diff --git a/.github/dev-docs/kokkos-tier1-verification/common_sphere.mod b/.github/dev-docs/kokkos-tier1-verification/common_sphere.mod
new file mode 100644
index 00000000000..da164524f3f
--- /dev/null
+++ b/.github/dev-docs/kokkos-tier1-verification/common_sphere.mod
@@ -0,0 +1,15 @@
+units           lj
+atom_style      sphere
+atom_modify     map array
+lattice         fcc 0.8442
+region          box block 0 8 0 8 0 8
+create_box      1 box
+create_atoms    1 box
+variable        dia index 1.0
+variable        den index 1.0
+set             group all diameter ${dia} density ${den}
+velocity        all create 1.2 87287 loop geom
+pair_style      lj/cut 2.5
+pair_coeff      * * 1.0 1.0 2.5
+neighbor        0.3 bin
+neigh_modify    delay 0 every 1 check yes
diff --git a/.github/dev-docs/kokkos-tier1-verification/in.asphere b/.github/dev-docs/kokkos-tier1-verification/in.asphere
new file mode 100644
index 00000000000..08b312a285f
--- /dev/null
+++ b/.github/dev-docs/kokkos-tier1-verification/in.asphere
@@ -0,0 +1,24 @@
+units           lj
+atom_style      hybrid ellipsoid dipole
+atom_modify     map array
+lattice         sc 0.4
+region          box block 0 6 0 6 0 6
+create_box      1 box
+create_atoms    1 box
+set             group all mass 1.0
+set             group all shape 1.0 0.7 0.5
+set             group all quat/random 18238
+set             group all dipole/random 98347 1.0
+velocity        all create 1.0 87287 loop geom
+pair_style      lj/cut 2.5
+pair_coeff      * * 1.0 1.0 2.5
+neighbor        0.3 bin
+neigh_modify    delay 0 every 1 check yes
+compute         q all property/atom quatw quati quatj quatk
+fix             1 all nve/asphere/noforce
+fix             at all addtorque/atom 0.01 0.02 0.03
+fix             st all settorque/atom 0.0 0.0 0.05
+fix             ps all propel/self dipole 0.05
+thermo_style    custom step temp pe ke etotal press
+thermo          5
+run             20 post no
diff --git a/.github/dev-docs/kokkos-tier1-verification/in.bonded b/.github/dev-docs/kokkos-tier1-verification/in.bonded
new file mode 100644
index 00000000000..9a51565bc4f
--- /dev/null
+++ b/.github/dev-docs/kokkos-tier1-verification/in.bonded
@@ -0,0 +1,36 @@
+variable        tdir index ../../../unittest/force-styles/tests
+units           real
+atom_style      full
+atom_modify     map array
+pair_style      zero 10.0
+bond_style      zero
+angle_style     zero
+dihedral_style  zero
+improper_style  zero
+read_data       ${tdir}/data.fourmol
+pair_style      lj/cut 8.0
+pair_coeff      * * 0.02 3.0
+variable        ts index linear
+bond_style      table ${ts} 1000
+bond_coeff      1 ${tdir}/bond_table.txt harmonic_1
+bond_coeff      2 ${tdir}/bond_table.txt harmonic_2
+bond_coeff      3 ${tdir}/bond_table.txt harmonic_3
+bond_coeff      4 ${tdir}/bond_table.txt harmonic_4
+bond_coeff      5 ${tdir}/bond_table.txt harmonic_5
+angle_style     table ${ts} 1000
+angle_coeff     1 ${tdir}/angle_table.txt harmonic_1
+angle_coeff     2 ${tdir}/angle_table.txt harmonic_2
+angle_coeff     3 ${tdir}/angle_table.txt harmonic_3
+angle_coeff     4 ${tdir}/angle_table.txt harmonic_4
+dihedral_style  table ${ts} 3600
+dihedral_coeff  1 ${tdir}/harmonic_dihedral.txt HARMONIC_1
+dihedral_coeff  2 ${tdir}/harmonic_dihedral.txt HARMONIC_2
+dihedral_coeff  3 ${tdir}/harmonic_dihedral.txt HARMONIC_3
+dihedral_coeff  4 ${tdir}/harmonic_dihedral.txt HARMONIC_4
+dihedral_coeff  5 ${tdir}/harmonic_dihedral.txt HARMONIC_5
+neighbor        2.0 bin
+neigh_modify    delay 0 every 1 check yes
+fix             1 all nve
+thermo_style    custom step temp pe ebond eangle edihed press
+thermo          5
+run             20 post no
diff --git a/.github/dev-docs/kokkos-tier1-verification/in.bonded_cut b/.github/dev-docs/kokkos-tier1-verification/in.bonded_cut
new file mode 100644
index 00000000000..6eaccdc605a
--- /dev/null
+++ b/.github/dev-docs/kokkos-tier1-verification/in.bonded_cut
@@ -0,0 +1,25 @@
+variable        tdir index ../../../unittest/force-styles/tests
+units           real
+atom_style      full
+atom_modify     map array
+pair_style      zero 10.0
+bond_style      zero
+angle_style     zero
+dihedral_style  zero
+improper_style  zero
+read_data       ${tdir}/data.fourmol
+pair_style      lj/cut 8.0
+pair_coeff      * * 0.02 3.0
+variable        ts index linear
+dihedral_style  table/cut ${ts} 3600
+dihedral_coeff  1 aat 1.00 170 180 ${tdir}/harmonic_dihedral.txt HARMONIC_1
+dihedral_coeff  2 aat 1.00 170 180 ${tdir}/harmonic_dihedral.txt HARMONIC_2
+dihedral_coeff  3 aat 0.50 175 180 ${tdir}/harmonic_dihedral.txt HARMONIC_3
+dihedral_coeff  4 aat 1.00 170 180 ${tdir}/harmonic_dihedral.txt HARMONIC_4
+dihedral_coeff  5 aat 0.25 170 175 ${tdir}/harmonic_dihedral.txt HARMONIC_5
+neighbor        2.0 bin
+neigh_modify    delay 0 every 1 check yes
+fix             1 all nve
+thermo_style    custom step temp pe edihed press
+thermo          5
+run             20 post no
diff --git a/.github/dev-docs/kokkos-tier1-verification/in.computes b/.github/dev-docs/kokkos-tier1-verification/in.computes
new file mode 100644
index 00000000000..7a149d36c5b
--- /dev/null
+++ b/.github/dev-docs/kokkos-tier1-verification/in.computes
@@ -0,0 +1,21 @@
+include         common_lj.mod
+fix             1 all nve
+group           half type 1
+compute         ke1 all ke
+compute         ke2 half ke
+compute         com1 all com
+compute         com2 half com
+compute         in1 all inertia
+compute         gy1 all gyration
+compute         gyt half gyration
+compute         ce1 all centro/atom fcc
+compute         ce2 all centro/atom fcc axes yes
+compute         hx1 all hexorder/atom
+compute         en1 all entropy/atom 0.1 2.0
+compute         sce all reduce sum c_ce1
+compute         shx all reduce sum c_hx1[1]
+compute         sen all reduce sum c_en1
+thermo_style    custom step c_ke1 c_ke2 c_com1[1] c_com2[3] c_in1[1] c_in1[4] &
+                c_gy1 c_gyt[1] c_sce c_shx c_sen
+thermo          5
+run             20 post no
diff --git a/.github/dev-docs/kokkos-tier1-verification/in.cs b/.github/dev-docs/kokkos-tier1-verification/in.cs
new file mode 100644
index 00000000000..0d02a9648ea
--- /dev/null
+++ b/.github/dev-docs/kokkos-tier1-verification/in.cs
@@ -0,0 +1,29 @@
+include         mol_head.mod
+variable        ps index coul/long/cs
+if "${ps} == coul/long/cs" then "pair_style ${ps} 9.0" &
+elif "${ps} == coul/wolf/cs" "pair_style ${ps} 0.2 9.0" &
+elif "${ps} == born/coul/wolf/cs" "pair_style ${ps} 0.2 9.0 9.0" &
+elif "${ps} == born/coul/dsf/cs" "pair_style ${ps} 0.1 9.0 9.0" &
+elif "${ps} == born/coul/dsf" "pair_style ${ps} 0.1 9.0 9.0" &
+elif "${ps} == born/coul/long/cs" "pair_style ${ps} 9.0 9.0" &
+elif "${ps} == buck/coul/long/cs" "pair_style ${ps} 9.0 9.0" &
+elif "${ps} == lj/cut/coul/long/cs" "pair_style ${ps} 9.0 9.0" &
+else "pair_style ${ps} 9.0 9.0"
+if "${ps} == coul/long/cs" then "pair_coeff * *" &
+elif "${ps} == coul/wolf/cs" "pair_coeff * *" &
+elif "${ps} == born/coul/wolf/cs" "pair_coeff * * 1.0 0.3 0.0 1.0 0.5" &
+elif "${ps} == born/coul/dsf/cs" "pair_coeff * * 1.0 0.3 0.0 1.0 0.5" &
+elif "${ps} == born/coul/dsf" "pair_coeff * * 1.0 0.3 0.0 1.0 0.5" &
+elif "${ps} == born/coul/long/cs" "pair_coeff * * 1.0 0.3 0.0 1.0 0.5" &
+elif "${ps} == buck/coul/long/cs" "pair_coeff * * 100.0 0.3 10.0" &
+elif "${ps} == lj/class2/coul/long/cs" "pair_coeff * * 0.02 3.0" &
+else "pair_coeff * * 0.02 3.0"
+if "${ps} == coul/long/cs" then "kspace_style ewald 1.0e-6" &
+elif "${ps} == born/coul/long/cs" "kspace_style ewald 1.0e-6" &
+elif "${ps} == buck/coul/long/cs" "kspace_style ewald 1.0e-6" &
+elif "${ps} == lj/cut/coul/long/cs" "kspace_style ewald 1.0e-6" &
+elif "${ps} == lj/class2/coul/long/cs" "kspace_style ewald 1.0e-6"
+fix             1 all nve
+thermo_style    custom step temp pe evdwl ecoul elong press
+thermo          5
+run             20 post no
diff --git a/.github/dev-docs/kokkos-tier1-verification/in.fep b/.github/dev-docs/kokkos-tier1-verification/in.fep
new file mode 100644
index 00000000000..81bff47ca44
--- /dev/null
+++ b/.github/dev-docs/kokkos-tier1-verification/in.fep
@@ -0,0 +1,21 @@
+include         mol_head.mod
+variable        ps index lj/cut/soft
+if "${ps} == coul/cut/soft"  then "pair_style ${ps} 1 10.0 9.0"     &
+elif "${ps} == coul/long/soft"  "pair_style ${ps} 1 10.0 9.0"       &
+elif "${ps} == morse/soft"      "pair_style ${ps} 4 0.9 10.0"       &
+elif "${ps} == lj/class2/soft"  "pair_style ${ps} 2 0.5 10.0"       &
+elif "${ps} == lj/cut/coul/cut/soft" "pair_style ${ps} 2 0.5 10.0 9.0 9.0" &
+elif "${ps} == lj/cut/coul/long/soft" "pair_style ${ps} 2 0.5 10.0 9.0"    &
+elif "${ps} == lj/charmm/coul/long/soft" "pair_style ${ps} 2 0.5 10.0 8.0 9.0" &
+else "pair_style ${ps} 2 0.5 10.0"
+if "${ps} == morse/soft" then "pair_coeff * * 0.2 2.0 3.0 0.9" &
+elif "${ps} == coul/cut/soft" "pair_coeff * * 0.9" &
+elif "${ps} == coul/long/soft" "pair_coeff * * 0.9" &
+else "pair_coeff * * 0.02 3.0 0.9"
+if "${ps} == coul/long/soft" then "kspace_style ewald 1.0e-6" &
+elif "${ps} == lj/cut/coul/long/soft" "kspace_style ewald 1.0e-6" &
+elif "${ps} == lj/charmm/coul/long/soft" "kspace_style ewald 1.0e-6"
+fix             1 all nve
+thermo_style    custom step temp pe evdwl ecoul elong press
+thermo          5
+run             20 post no
diff --git a/.github/dev-docs/kokkos-tier1-verification/in.fixes b/.github/dev-docs/kokkos-tier1-verification/in.fixes
new file mode 100644
index 00000000000..fe6a7bb5df3
--- /dev/null
+++ b/.github/dev-docs/kokkos-tier1-verification/in.fixes
@@ -0,0 +1,21 @@
+variable        bnd index "p p f"
+include         common_lj.mod
+fix             cnf all wall/reflect zlo EDGE zhi EDGE
+fix             1 all nve
+fix             sf  all store/force
+fix             fg  all flow/gauss 1 0 0
+fix             who all wall/harmonic/outside zlo 0.5 1.0 1.0 2.0 units box
+thermo_style    custom step temp pe ke etotal press f_fg[1]
+thermo          5
+run             20 post no
+unfix           sf
+unfix           fg
+unfix           who
+unfix           1
+fix             2 all nvk
+thermo_style    custom step temp pe ke etotal press
+run             10 post no
+unfix           2
+fix             3 all nve
+fix             pv all propel/self velocity 0.02
+run             10 post no
diff --git a/.github/dev-docs/kokkos-tier1-verification/in.fixes_sphere b/.github/dev-docs/kokkos-tier1-verification/in.fixes_sphere
new file mode 100644
index 00000000000..6a70de55bb1
--- /dev/null
+++ b/.github/dev-docs/kokkos-tier1-verification/in.fixes_sphere
@@ -0,0 +1,9 @@
+include         common_sphere.mod
+fix             1 all nve/sphere
+fix             dc  all damping/cundall 0.1 0.1
+fix             vn  all viscous/nonlinear 0.05 1.0
+fix             at  all addtorque/atom 0.01 0.02 0.03
+fix             st  all settorque/atom 0.0 0.0 0.05
+thermo_style    custom step temp pe ke etotal press
+thermo          5
+run             20 post no
diff --git a/.github/dev-docs/kokkos-tier1-verification/in.gran b/.github/dev-docs/kokkos-tier1-verification/in.gran
new file mode 100644
index 00000000000..78407e38f6b
--- /dev/null
+++ b/.github/dev-docs/kokkos-tier1-verification/in.gran
@@ -0,0 +1,26 @@
+variable        ps index gran/hooke
+atom_style      sphere
+atom_modify     map array
+boundary        f f f
+newton          off
+comm_modify     vel yes
+units           lj
+region          reg block -5 5 -5 5 -5 5 units box
+create_box      1 reg
+create_atoms    1 single -1.2  0.12 0.0 units box
+create_atoms    1 single  1.2 -0.12 0.0 units box
+create_atoms    1 single  0.0  2.00 0.10 units box
+create_atoms    1 single  0.0 -2.00 -0.10 units box
+set             group all diameter 1.0 density 1.0
+velocity        all set  2.0  0.1  0.05 units box
+group           right id 2 4
+velocity        right set -2.0 -0.1 -0.05 units box
+pair_style      ${ps} 2000.0 NULL 20.0 NULL 0.5 1
+pair_coeff      * *
+neighbor        0.5 bin
+neigh_modify    delay 0 every 1 check yes
+timestep        0.0005
+fix             1 all nve/sphere
+thermo_style    custom step ke pe press
+thermo          100
+run             1000 post no
diff --git a/.github/dev-docs/kokkos-tier1-verification/in.manybody b/.github/dev-docs/kokkos-tier1-verification/in.manybody
new file mode 100644
index 00000000000..b56e4c90523
--- /dev/null
+++ b/.github/dev-docs/kokkos-tier1-verification/in.manybody
@@ -0,0 +1,19 @@
+variable        ps index sw/mod
+units           metal
+atom_style      atomic
+atom_modify     map array
+lattice         diamond 5.431
+region          box block 0 4 0 4 0 4
+create_box      1 box
+create_atoms    1 box
+mass            * 28.06
+velocity        all create 600.0 376847 loop geom
+if "${ps} == sw/mod" then "pair_style sw/mod maxdelcs 0.25 0.35" "pair_coeff * * ${pot} Si" &
+else "pair_style tersoff/mod/c" "pair_coeff * * ${pot} Si"
+neighbor        1.0 bin
+neigh_modify    delay 0 every 1 check yes
+timestep        0.001
+fix             1 all nve
+thermo_style    custom step temp pe etotal press
+thermo          5
+run             20 post no
diff --git a/.github/dev-docs/kokkos-tier1-verification/in.min b/.github/dev-docs/kokkos-tier1-verification/in.min
new file mode 100644
index 00000000000..83adc9578a5
--- /dev/null
+++ b/.github/dev-docs/kokkos-tier1-verification/in.min
@@ -0,0 +1,20 @@
+variable        ms index sd
+units           lj
+atom_style      atomic
+atom_modify     map array
+lattice         fcc 0.8442
+region          box block 0 6 0 6 0 6
+create_box      1 box
+create_atoms    1 box
+mass            * 1.0
+displace_atoms  all random 0.12 0.12 0.12 45782 units box
+pair_style      lj/cut 2.5
+pair_coeff      * * 1.0 1.0 2.5
+neighbor        0.3 bin
+neigh_modify    delay 0 every 1 check yes
+min_style       ${ms}
+variable        nrm index yes
+if "${nrm} == no" then "thermo_style custom step temp pe press" &
+else "thermo_style custom step temp pe fnorm fmax press"
+thermo          10
+minimize        1.0e-8 1.0e-10 100 1000
diff --git a/.github/dev-docs/kokkos-tier1-verification/in.piston b/.github/dev-docs/kokkos-tier1-verification/in.piston
new file mode 100644
index 00000000000..6e373c7de77
--- /dev/null
+++ b/.github/dev-docs/kokkos-tier1-verification/in.piston
@@ -0,0 +1,7 @@
+variable        bnd index "p p s"
+include         common_lj.mod
+fix             1 all nve
+fix             wp all wall/piston zlo vel 0.1 pos 0.0
+thermo_style    custom step temp pe ke etotal press
+thermo          5
+run             20 post no
diff --git a/.github/dev-docs/kokkos-tier1-verification/in.regions b/.github/dev-docs/kokkos-tier1-verification/in.regions
new file mode 100644
index 00000000000..a5c0d01506b
--- /dev/null
+++ b/.github/dev-docs/kokkos-tier1-verification/in.regions
@@ -0,0 +1,15 @@
+include         common_lj.mod
+region          rp plane 4 4 4 0 0 1 units box
+region          rr prism 1 6 1 6 1 6 0.5 0.2 0.1 units box
+region          rc cylinder z 4 4 3 1 7 units box
+region          rk cone z 4 4 1 3 1 7 units box
+region          re ellipsoid 4 4 4 3 2 2 units box
+fix             1 all nve
+fix             f1 all setforce 0.0 NULL NULL region rp
+fix             f2 all addforce 0.01 0.0 0.0 region rr
+fix             f3 all aveforce 0.0 0.01 0.0 region rc
+fix             f4 all oneway 1 rk z
+fix             f5 all setforce NULL NULL 0.0 region re
+thermo_style    custom step temp pe ke etotal press
+thermo          5
+run             20 post no
diff --git a/.github/dev-docs/kokkos-tier1-verification/in.single b/.github/dev-docs/kokkos-tier1-verification/in.single
new file mode 100644
index 00000000000..b75c87eefaf
--- /dev/null
+++ b/.github/dev-docs/kokkos-tier1-verification/in.single
@@ -0,0 +1,12 @@
+include         mol_head.mod
+variable        ps index lj/smooth/linear
+if "${ps} == coul/slater/cut" then "pair_style ${ps} 1.0 9.0" "pair_coeff * *" &
+elif "${ps} == lj/relres" "pair_style ${ps} 4.0 5.0 8.0 9.0" "pair_coeff * * 0.02 3.0 0.02 3.0" &
+elif "${ps} == nm/cut/split" "pair_style ${ps} 9.0" "pair_coeff * * 0.02 3.0 9.0 6.0" &
+elif "${ps} == lj/charmmfsw/coul/charmmfsh" "pair_style ${ps} 7.0 9.0" "pair_coeff * * 0.02 3.0" &
+elif "${ps} == lj/sf" "pair_style ${ps} 9.0" "pair_coeff * * 0.02 3.0" &
+else "pair_style ${ps} 9.0" "pair_coeff * * 0.02 3.0"
+fix             1 all nve
+thermo_style    custom step temp pe evdwl ecoul press
+thermo          5
+run             20 post no
diff --git a/.github/dev-docs/kokkos-tier1-verification/in.sphere_pair b/.github/dev-docs/kokkos-tier1-verification/in.sphere_pair
new file mode 100644
index 00000000000..a092a00e650
--- /dev/null
+++ b/.github/dev-docs/kokkos-tier1-verification/in.sphere_pair
@@ -0,0 +1,10 @@
+variable        ps index lj/expand/sphere
+variable        dia index 0.2
+variable        den index 239.0
+include         common_sphere.mod
+pair_style      ${ps} 2.5
+pair_coeff      * * 1.0 1.0
+fix             1 all nve/sphere
+thermo_style    custom step temp pe evdwl press
+thermo          5
+run             20 post no
diff --git a/.github/dev-docs/kokkos-tier1-verification/mol_head.mod b/.github/dev-docs/kokkos-tier1-verification/mol_head.mod
new file mode 100644
index 00000000000..e897fe7a104
--- /dev/null
+++ b/.github/dev-docs/kokkos-tier1-verification/mol_head.mod
@@ -0,0 +1,12 @@
+variable        tdir index ../../../unittest/force-styles/tests
+units           real
+atom_style      full
+atom_modify     map array
+pair_style      zero 10.0
+bond_style      zero
+angle_style     zero
+dihedral_style  zero
+improper_style  zero
+read_data       ${tdir}/data.fourmol
+neighbor        2.0 bin
+neigh_modify    delay 0 every 1 check yes
diff --git a/.github/dev-docs/kokkos-tier1-verification/run_checks.sh b/.github/dev-docs/kokkos-tier1-verification/run_checks.sh
new file mode 100755
index 00000000000..8181a920e06
--- /dev/null
+++ b/.github/dev-docs/kokkos-tier1-verification/run_checks.sh
@@ -0,0 +1,145 @@
+#!/bin/bash
+# Drive the KOKKOS sync detectors over the Tier-1 styles.
+#   ./run_checks.sh step0     thermo: plain CPU styles vs KOKKOS styles, same binary
+#   ./run_checks.sh detect    watch/stale detectors on the KOKKOS runs
+# Every KOKKOS run uses the settings a GPU would pick, per
+# .github/dev-docs/kokkos-sync-debugging.md.
+set -u
+D=$(cd "$(dirname "$0")" && pwd)
+ROOT=$(cd "$D/../../.." && pwd)
+LMP=${LMP:-$ROOT/build-sync/lmp}
+export LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS:-$ROOT/potentials}
+DATA="-var tdir $ROOT/unittest/force-styles/tests"
+OUT=${OUT:-$D/out}
+MPIRUN=${MPIRUN:-"mpirun --allow-run-as-root --oversubscribe"}
+GPUPK="neigh full newton off comm device sort device atom/map device gpu/aware on"
+mkdir -p "$OUT"
+
+# deck|variable assignments (empty for none)|label
+CASES=$(cat <<'EOC'
+in.fep|ps lj/cut/soft
+in.fep|ps coul/cut/soft
+in.fep|ps lj/cut/coul/cut/soft
+in.fep|ps lj/class2/soft
+in.fep|ps morse/soft
+in.fep|ps coul/long/soft
+in.fep|ps lj/cut/coul/long/soft
+in.fep|ps lj/charmm/coul/long/soft
+in.cs|ps coul/long/cs
+in.cs|ps born/coul/long/cs
+in.cs|ps buck/coul/long/cs
+in.cs|ps lj/cut/coul/long/cs
+in.cs|ps lj/class2/coul/long/cs
+in.cs|ps coul/wolf/cs
+in.cs|ps born/coul/wolf/cs
+in.cs|ps born/coul/dsf
+in.cs|ps born/coul/dsf/cs
+in.single|ps lj/smooth/linear
+in.single|ps lj/sf
+in.single|ps nm/cut/split
+in.single|ps coul/slater/cut
+in.single|ps lj/relres
+in.single|ps lj/charmmfsw/coul/charmmfsh
+in.bonded|ts linear
+in.bonded|ts spline
+in.bonded_cut|ts linear
+in.bonded_cut|ts spline
+in.manybody|ps sw/mod pot Si.sw|neigh half newton on comm device sort device atom/map device gpu/aware on
+in.manybody|ps tersoff/mod/c pot Si.tersoff.modc|neigh half newton on comm device sort device atom/map device gpu/aware on
+in.sphere_pair|ps lj/expand/sphere
+in.gran|ps gran/hooke|neigh half newton on comm device sort device atom/map device gpu/aware on
+in.gran|ps gran/hertz/history|neigh half newton on comm device sort device atom/map device gpu/aware on
+in.fixes|
+in.fixes_sphere|
+in.piston|
+in.computes|
+in.regions|
+in.asphere|
+in.min|ms sd
+in.min|ms quickmin
+in.min|ms fire
+in.min|ms cg
+EOC
+)
+
+vargs() { local v=($1); local o=""; local i=0
+  while [ $i -lt ${#v[@]} ]; do o="$o -var ${v[$i]} ${v[$((i+1))]}"; i=$((i+2)); done
+  echo "$o"; }
+
+label() { echo "$1$(echo " $2" | tr ' /' '_-')"; }
+
+step0() {
+  printf '%-46s %-12s %s\n' STYLE VERDICT TOL_RATIO
+  echo "$CASES" | while IFS='|' read -r deck vars pkov; do
+    case "$deck" in ""|\#*) continue;; esac
+    L=$(label "$deck" "$vars"); VA=$(vargs "$vars"); PK=${pkov:-$GPUPK}
+    ( cd "$D" && $LMP -in "$deck" $DATA $VA -log none -screen "$OUT/$L.cpu" >/dev/null 2>&1 )
+    ( cd "$D" && $LMP -in "$deck" $DATA $VA -log none -screen "$OUT/$L.kk" \
+        -k on -sf kk -pk kokkos $PK >/dev/null 2>&1 )
+    python3 "$D/cmp.py" "$OUT/$L.cpu" "$OUT/$L.kk" "$L"
+  done
+}
+
+detect() {
+  echo "$CASES" | while IFS='|' read -r deck vars pkov; do
+    case "$deck" in ""|\#*) continue;; esac
+    L=$(label "$deck" "$vars"); VA=$(vargs "$vars"); PK=${pkov:-$GPUPK}
+    ( cd "$D" && LMP_KOKKOS_WATCH= LMP_KOKKOS_STALE= LMP_KOKKOS_STALE_STRICT=1 \
+        $LMP -in "$deck" $DATA $VA -log none -screen "$OUT/$L.det" \
+        -k on -sf kk -pk kokkos $PK > "$OUT/$L.det.err" 2>&1 )
+    n=$(grep -cE '^\[(stale|watch)\]' "$OUT/$L.det.err" 2>/dev/null)
+    fin=$(grep -c "Total wall time" "$OUT/$L.det" 2>/dev/null)
+    printf '%-46s reports=%-5s finished=%s\n' "$L" "$n" "$fin"
+  done
+}
+
+
+# same comparison under two MPI ranks, which exercises the exchange and border
+# communication the serial pass never reaches
+mpi() {
+  printf '%-46s %-12s %s\n' STYLE VERDICT TOL_RATIO
+  echo "$CASES" | while IFS='|' read -r deck vars pkov; do
+    case "$deck" in ""|\#*) continue;; esac
+    L=$(label "$deck" "$vars"); VA=$(vargs "$vars"); PK=${pkov:-$GPUPK}
+    ( cd "$D" && $MPIRUN -np 2 $LMP -in "$deck" $DATA $VA -log none -screen "$OUT/$L.mcpu" >/dev/null 2>&1 )
+    ( cd "$D" && $MPIRUN -np 2 $LMP -in "$deck" $DATA $VA -log none -screen "$OUT/$L.mkk" \
+        -k on -sf kk -pk kokkos $PK >/dev/null 2>&1 )
+    python3 "$D/cmp.py" "$OUT/$L.mcpu" "$OUT/$L.mkk" "$L"
+  done
+}
+
+# watch/stale detectors under two MPI ranks
+detect_mpi() {
+  echo "$CASES" | while IFS='|' read -r deck vars pkov; do
+    case "$deck" in ""|\#*) continue;; esac
+    L=$(label "$deck" "$vars"); VA=$(vargs "$vars"); PK=${pkov:-$GPUPK}
+    R=$(mktemp -d "${TMPDIR:-/tmp}/rcout.XXXXXX")
+    ( cd "$D" && LMP_KOKKOS_WATCH= LMP_KOKKOS_STALE= LMP_KOKKOS_STALE_STRICT=1 \
+        $MPIRUN -np 2 --output-filename "$R" $LMP -in "$deck" $DATA $VA -log none \
+        -screen "$OUT/$L.mdet" -k on -sf kk -pk kokkos $PK >/dev/null 2>&1 )
+    cat "$R"/1/rank.*/std* > "$OUT/$L.mdet.err" 2>/dev/null
+    rm -rf "$R"
+    n=$(grep -cE '^\[(stale|watch)\]' "$OUT/$L.mdet.err" 2>/dev/null)
+    fin=$(grep -c "Total wall time" "$OUT/$L.mdet" 2>/dev/null)
+    printf '%-46s reports=%-5s finished=%s\n' "$L" "$n" "$fin"
+  done
+}
+
+
+# poison mode: the only detector that sees a read through a plain pointer.
+# needs an executable built with -D KOKKOS_DEBUG_SYNC_ASAN=on, which LMP must
+# point at (build-poison/lmp at the top of the repository by default).
+poison() {
+  echo "$CASES" | while IFS='|' read -r deck vars pkov; do
+    case "$deck" in ""|\#*) continue;; esac
+    L=$(label "$deck" "$vars"); VA=$(vargs "$vars"); PK=${pkov:-$GPUPK}
+    ( cd "$D" && LMP_KOKKOS_POISON=1 ASAN_OPTIONS=detect_leaks=0 \
+        ${POISON_LMP:-$ROOT/build-poison/lmp} -in "$deck" $DATA $VA -log none \
+        -screen "$OUT/$L.psn" -k on -sf kk -pk kokkos $PK > "$OUT/$L.psn.err" 2>&1 )
+    n=$(grep -c "ERROR: AddressSanitizer" "$OUT/$L.psn.err" 2>/dev/null)
+    fin=$(grep -c "Total wall time" "$OUT/$L.psn" 2>/dev/null)
+    printf '%-46s asan=%-5s finished=%s\n' "$L" "$n" "$fin"
+  done
+}
+
+"$@"
diff --git a/.github/dev-docs/kokkos-tier1-verification/tier1-packages.cmake b/.github/dev-docs/kokkos-tier1-verification/tier1-packages.cmake
new file mode 100644
index 00000000000..f38b83aaad7
--- /dev/null
+++ b/.github/dev-docs/kokkos-tier1-verification/tier1-packages.cmake
@@ -0,0 +1,20 @@
+# The packages the Tier-1 KOKKOS porting touches, and only those: pass this with
+# -C to build the verification decks without paying for the full most.cmake set.
+set(ALL_PACKAGES
+  AMOEBA ASPHERE BOCS BODY BPM BROWNIAN CG-DNA CG-SPICA CLASS2 COLLOID COLVARS
+  COMPRESS CORESHELL DIELECTRIC DIFFRACTION DIPOLE DPD-BASIC DPD-MESO DPD-REACT
+  DPD-SMOOTH DRUDE EFF ELECTRODE EXTRA-COMMAND EXTRA-COMPUTE EXTRA-DUMP EXTRA-FIX
+  EXTRA-MOLECULE EXTRA-PAIR FEP GRAPHICS GRANULAR GRANSURF INTERLAYER KSPACE
+  LEPTON MACHDYN MANYBODY MC MEAM MESONT MISC ML-IAP ML-POD ML-SNAP ML-UF3 MOFFF
+  MOLECULE OPENMP OPT ORIENT PERI PHONON PLUGIN QEQ REACTION REAXFF REPLICA RHEO
+  RIGID SHOCK SPH SPIN SRD TALLY UEF VORONOI YAFF APIP)
+foreach(PKG ${ALL_PACKAGES})
+  set(PKG_${PKG} OFF CACHE BOOL "" FORCE)
+endforeach()
+
+set(TIER1_PACKAGES
+  ASPHERE BROWNIAN CLASS2 COMPRESS CORESHELL DIPOLE EXTRA-COMPUTE EXTRA-FIX
+  EXTRA-MOLECULE EXTRA-PAIR FEP GRANULAR KSPACE MANYBODY MISC MOLECULE RIGID SHOCK)
+foreach(PKG ${TIER1_PACKAGES})
+  set(PKG_${PKG} ON CACHE BOOL "" FORCE)
+endforeach()
diff --git a/.github/dev-docs/openmp-porting.md b/.github/dev-docs/openmp-porting.md
new file mode 100644
index 00000000000..8454b0ee963
--- /dev/null
+++ b/.github/dev-docs/openmp-porting.md
@@ -0,0 +1,153 @@
+# OpenMP (OPENMP package) Porting and Audit Guide
+
+How to add `/omp` accelerator variants to LAMMPS styles and how to keep the
+existing ones honest.  The OPENMP package (~330 files) threads force styles,
+neighbor builds, and a growing set of computes; a full-package audit (PR #5163,
+2026-08) produced the bug-class catalog at the end of this guide.  There are TWO
+distinct porting models: force styles use the ThrOMP machinery, computes
+deliberately do not.
+
+## Architecture: FixOMP, ThrData, ThrOMP
+
+- `-sf omp` (or `package omp N`) instantiates the internal fix `OMP` (`FixOMP`,
+  `src/OPENMP/fix_omp.cpp`).  It owns one `ThrData` object per thread (per-thread
+  force/torque/energy/virial accumulators) and calls `omp_set_num_threads()`, so
+  the OpenMP runtime thread count always equals `comm->nthreads` -- bare
+  `#pragma omp parallel` regions anywhere in LAMMPS get the right thread count
+  without any per-style setup.
+- Force styles derive DOUBLY: `class PairXOMP : public PairX, public ThrOMP`
+  (`ThrOMP(lmp, THR_PAIR)`; bond/angle/dihedral/improper/kspace use their `THR_*`
+  constant).  The constructor sets `suffix_flag |= Suffix::OMP;`.
+- Inside `compute()`, the canonical shape (see `pair_lj_cut_omp.cpp`) is:
+  a parallel region wrapped in `LMP_DEFAULT_NONE LMP_SHARED(...)` (compat macros
+  from `omp_compat.h` -- always use them, plain clauses break some compilers),
+  then per thread: `loop_setup_thr(ifrom, ito, tid, inum, nthreads)`,
+  `ThrData *thr = fix->get_thr(tid)`, `ev_setup_thr(...)`, a templated
+  `eval<EVFLAG,EFLAG,NEWTON_PAIR>(ifrom, ito, thr)` writing forces via
+  `thr->get_f()` and tallying via the `*_tally_thr()` helpers, and finally
+  `reduce_thr(this, eflag, vflag, thr)` to fold the per-thread arrays back.
+- The per-thread force reduction changes summation order: `-sf omp` TRAJECTORIES
+  are reproducible only at a FIXED thread count, never across thread counts.
+- Set `respa_enable = 0` in the ctor unless the respa path is actually ported.
+
+## Registration mechanics (all automatic -- do NOT edit build files)
+
+- CMake `RegisterStylesExt` (`StyleHeaderUtils.cmake`) scans `*_omp.h` style
+  headers; `src/OPENMP/Install.sh` step 1 auto-installs `*_omp.{h,cpp}` and
+  skips children of uninstalled parent packages; `src/.gitignore` already has
+  `/*_omp.h` `/*_omp.cpp` wildcards.  Just drop the files into `src/OPENMP/`
+  and RECONFIGURE (`cmake -S cmake -B <build>`) so the glob re-registers.
+- Docs for a new `/omp` variant: add the `o` letter in the matching
+  `Commands_*.rst` cell (no commas, e.g. `(ko)`), an `.. index:: <name>/omp`
+  entry, and append `, *<name>/omp*` to the style page's `Accelerator Variants:`
+  line.  Do NOT add `.. versionadded::` for an accelerator variant.
+
+## Porting a compute style: NO ThrOMP
+
+Computes write per-atom OUTPUT, never `atom->f`, so the ThrOMP force-reduction
+machinery is irrelevant.  Rules established with the 2026 compute-porting batch
+(a dozen `/omp` computes in-tree to copy from, e.g. `compute_coord_atom_omp`):
+
+- Subclass the base compute in `src/OPENMP/compute_<name>_omp.{h,cpp}`; thread
+  with bare `#pragma omp parallel for` -- no ThrOMP, no ThrData, no `fix omp`
+  interaction.  `Compute` has NO `suffix_flag` member (unlike `Pair`) -- do not
+  set one.  Suffix resolution happens in `Modify::add_compute`.
+- Most base headers need `private:` -> `protected:` for the subclass to reach
+  members and helpers.  File-static constants/enums in the base `.cpp` are
+  simply re-declared in the `/omp` `.cpp`.
+- LINKAGE GOTCHA: a base helper marked `inline` but DEFINED in the base `.cpp`
+  has internal linkage and is not callable from the subclass (undefined symbol
+  at load time).  Remove the `inline` (the compiler still inlines within the
+  base TU).
+- Per-thread scratch: prefer thread-local `new[]`/`delete[]` INSIDE the parallel
+  region, sized to the global-max neighbor count and clamped `>= 1`.  If the
+  base keeps member scratch, refactor it into function arguments so the worker
+  is reentrant (precedent: `ComputeOrientOrderAtom::calc_boop`).  `memory->grow`
+  calls inside the per-atom loop must become thread-local allocation.
+- Two-phase computes (build per-atom rows, then read neighbors' rows -- cna,
+  cnp, entropy): use TWO `#pragma omp for` loops; the implicit barrier between
+  them provides the ordering.  Per-thread error counters use
+  `reduction(+:nerror)`.  All MPI collectives stay OUTSIDE the parallel region.
+- Tallying to BOTH atoms of a pair (incl. ghosts, e.g. contact/atom) needs
+  atomic increments; it stays bit-identical when every tally is an integer-
+  valued `+= 1.0`.  Same for histogram computes (rdf): per-thread partial
+  histograms, reduced into the shared array before the `MPI_Allreduce`.
+- Known-hard cases, deferred deliberately: ML descriptor computes (sna/snad/
+  snav/pace/pod -- need one descriptor engine per thread, memory-heavy, no
+  template exists since SNAP has no /omp pair style; validate with a numeric
+  tolerance, not bit-identity), `adf` (many member scratch arrays grown inside
+  the loop), `fabric` (multi-pass floating-point tensor accumulation -- only
+  tolerance-level reproducible).  SKIP: cheap reductions (`temp*`, `pressure`,
+  `ke`, `pe`), delegating computes (`pe/atom`, `stress/atom`), external-library
+  computes (`voronoi/atom`, `ptm/atom`).
+
+## Validation recipes
+
+- Compute `/omp` variants must be BIT-IDENTICAL: compare per-atom/array output
+  at `-pk omp 1` vs `4`, at np=1 and np=2, and against the serial base style.
+  Confirm the `/omp` variant actually resolved with `info computes` (occasional
+  computes do not appear in the neighbor-list summary).
+- When a threaded PAIR style would sit in the deck, keep the pair style and
+  integrator UNTHREADED in all runs (identical trajectories) and vary only the
+  compute under test (base vs `/omp`, threads via `package omp N`); comparing
+  full `-sf omp` trajectories across thread counts is invalid (reduction order).
+- Force styles are covered by the force-style YAML tests: the drivers
+  automatically run `/omp` sub-tests off the base reference when the package is
+  compiled in -- no new YAML needed, but remove stale `omp` entries from
+  `skip_tests` lines when a port makes them runnable.
+- PERFORMANCE RULE: measure before keeping any threading "optimization".
+  OpenMP dispatch overhead makes fine-grained parallelism a net LOSS (per-cluster
+  threading for constraint solvers was implemented, benchmarked, and rejected
+  twice).  Benchmark or drop.
+
+## Maintenance: copy-adapt drift and the 2026-08 audit bug classes
+
+`/omp` files are copy-adapted snapshots of their base styles and DRIFT: base
+bugfixes, new keywords, and lifted restrictions do not propagate by themselves.
+Sync check method: side-by-side semantic diff of the `/omp` file against the
+CURRENT base, plus `git log --follow` on the base file since the `/omp` file's
+last real sync.  The full-package audit (PR #5163) found these recurring bug
+classes -- check for each of them when touching or reviewing an `/omp` file:
+
+1. **Group-mask drift**: per-atom output rows for atoms outside the compute
+   group must be zeroed/skipped exactly like the base does (stale values were
+   reported for non-group atoms).
+2. **Inherited base bugs**: the copy faithfully reproduces base bugs (a
+   division by zero shipped in both copies of one compute).  A bug found in
+   either file is rarely alone -- fix base, `/omp`, and all other accelerator
+   siblings together.
+3. **Argument-parsing drift**: parsing code duplicated into the `/omp`
+   constructor drifts worst (equal-style variables mis-bound, keywords
+   silently ignored).
+4. **Physics/feature drift**: `/omp` integrator fixes missed base fixes for
+   years (2d disc moment-of-inertia, point-dipole rotation silently skipped).
+5. **Orphaned OpenMP directives**: a `#pragma omp for` outside any ACTIVE
+   parallel region runs serially without warning (two solver loops did).  But
+   note the valid inverse pattern: `omp master`/`omp barrier` inside helpers
+   that are CALLED from a parallel region are dynamically enclosed and fine --
+   a textual scan for orphans produces false positives on those.
+6. **Missing terms/masking**: contributions present in the base (special-bond
+   masking in a matrix build) dropped from the threaded loop.
+7. **Stale per-thread scratch tallied**: when the code path that FILLS
+   per-thread scratch is conditional but the tally that READS it is not, stale
+   data from a previous iteration enters energy/virial (sub-particle force
+   buffers in line/tri pair styles).
+8. **Stale restrictions**: `/omp` variants still refusing what the base has
+   long supported (triclinic in one kspace style, ten years after the base
+   lifted the restriction).
+9. **`omp master` has NO implied barrier**: master-only sections that write
+   shared state (reverse_comm results, size counters) race with worker threads
+   unless followed by an explicit `#pragma omp barrier`; and thread-chunked
+   allocation loops must span the SAME index range as the base's serial loop --
+   chunking `[lfrom,lto)` over owned atoms only silently skips ghosts
+   (the FixNeighHistoryOMP newton-on segfault class).
+
+Related policy: a pair style that creates an internal fix (e.g. neighbor
+history) should request it with `trysuffix=1` only if its own `/omp` children
+actually work with the threaded fix variant; serial-only pair styles pass
+`trysuffix=0` so `-sf omp` does not attach a threaded internal fix behind a
+serial pair style.
+
+Runtime race detection (beyond code review): a ThreadSanitizer build of the
+OPENMP unit tests needs the OpenMP-aware tooling (libarcher / `OMP_TOOL`)
+to avoid drowning in false positives from the OpenMP runtime itself.
diff --git a/.github/dev-docs/respa-integration.md b/.github/dev-docs/respa-integration.md
index 7e750870106..db9ab471b37 100644
--- a/.github/dev-docs/respa-integration.md
+++ b/.github/dev-docs/respa-integration.md
@@ -4,6 +4,22 @@ Constraint fixes (`shake`, `rattle`, `ilves`) and forcing fixes that participate
 the inner-force update must support `run_style respa`.  The pattern is the same in all
 of them; `fix_shake.cpp` is the canonical reference.  Steps to add respa support:
 
+## If respa support is not feasible: refuse, never run silently wrong
+
+Respa invokes only the `*_RESPA` fix hooks; masks without a respa variant
+(`PRE_FORCE`, `PRE_REVERSE`, ...) are silently skipped, so a fix relying on them
+does NOTHING under `run_style respa` (the ELECTRODE fixes silently froze their
+electrode charges this way).  When implementing the hooks is out of scope, error
+out in `init()`:
+
+```cpp
+if (utils::strmatch(update->integrate_style, "^respa"))
+  error->all(FLERR, Error::NOLASTLINE, "Fix {} is not compatible with run_style respa", style);
+```
+
+Document the restriction in the fix's doc page, and if the fix has force-style YAML
+tests, add it to the respa exclusion regex in `test_fix_timestep.cpp`.
+
 ## Header changes
 
 - Forward-declare `class FixRespa;`.
diff --git a/.github/dev-docs/style-implementation-notes.md b/.github/dev-docs/style-implementation-notes.md
index 3bd83602b69..357b30b89ae 100644
--- a/.github/dev-docs/style-implementation-notes.md
+++ b/.github/dev-docs/style-implementation-notes.md
@@ -56,6 +56,22 @@ overflows the heap once a fix packs more than ~1024 doubles/atom.  Fixed upper b
 `maxexchange_dynamic = 1` and update `maxexchange` as it grows (canonical example:
 `fix_neigh_history` with `maxpartner`).
 
+## Array sizing and zeroing
+
+**Size copies of `tagint`/`bigint` arrays by the element type.** These types change
+width with `LAMMPS_SIZES`: under `bigbig` a `memcpy(dst, src, n*sizeof(int))` on a
+`tagint` array copies only HALF the data and leaves the rest zero -- silently wrong
+special-bond exclusions/forces that only the bigbig CI job catches (a bug of this
+shape hid in `rebuild_special_one()` for 12 years).  Always `n*sizeof(tagint)` (or
+`sizeof(*dst)`).
+
+**`memory->create(double**&, n, m)` arrays: the variable IS the row-pointer table.**
+The contiguous data block is `&array[0][0]`; `memset(array, 0, n*m*sizeof(double))`
+nulls the row pointers and overruns the heap past the table.  Also mind lifecycle:
+`init()` runs before EVERY `run`, so blanket zeroing there wipes values accumulated
+across consecutive runs -- when growing in an init path, zero only the newly grown
+region `[oldmax, newmax)`.
+
 ## Fix lifecycle ordering
 
 **A fix that reads dynamic-group membership must take its first snapshot in
@@ -65,6 +81,19 @@ a group referenced by a fix always precedes that fix in the fix list, so the
 membership is current by the time the fix's own `setup()` runs.  Reading it in
 `init()` sees stale membership.
 
+**Any data a fix publishes for step-0 output must be primed in `setup()`.**  Data
+filled only in `init()` or lazily in `post_integrate()`/`end_of_step()` is stale or
+absent on the very first frame -- dumps, graphics, and `run 0` output silently show
+zeros (three graphics fixes shipped with invisible first frames from exactly this).
+Prime in `setup(int)`, keep the per-step update where it is.
+
+**A fix whose hooks all lack `_RESPA` variants never runs under `run_style respa`.**
+Masks like `PRE_FORCE` and `PRE_REVERSE` are only invoked by verlet-family
+integrators; under respa such a fix is silently skipped entirely (the ELECTRODE fixes
+left charges frozen this way).  Either implement the respa hooks (see
+`.github/dev-docs/respa-integration.md`) or refuse in `init()`:
+`if (utils::strmatch(update->integrate_style, "^respa")) error->all(...)`.
+
 **A fix that creates its own group must guard the destructor's cleanup.**
 `LAMMPS::destroy()` deletes the `Group` class BEFORE `Modify`, so a fix destructor
 calling `group->assign("<name> delete")` must check `if (group)` and catch
diff --git a/.github/dev-docs/testing-and-verification.md b/.github/dev-docs/testing-and-verification.md
index eae20d3eeb3..d3cc456db86 100644
--- a/.github/dev-docs/testing-and-verification.md
+++ b/.github/dev-docs/testing-and-verification.md
@@ -34,6 +34,14 @@ from the pre-change commit.  Gotchas:
   established style's gpu-vs-cpu deviation as the reference scale.
 - A test program that segfaults AFTER `[ PASSED ]` is destroying globals in undefined
   order at exit (for Kokkos: `lammps_kokkos_finalize()` never called).
+- OPENMP pair trajectories are NOT thread-count invariant: the per-thread force-array
+  reduction changes the summation order, so `-sf omp` runs only byte-compare at a
+  FIXED thread count.  Never gate on matching across different `OMP_NUM_THREADS`.
+- A failure seen only against force-style references generated with the kspace
+  contribution suppressed (`pair_modify compute no` configs) can be a harness
+  artifact -- that setup leaves the pair style's energy/virial accumulators in an
+  undefined lifecycle.  Cross-check with a realistic full deck before root-causing
+  (an ELECTRODE/omp "garbage results" report evaporated this way, 2026-08).
 
 **Restart/settings I/O -> behavioral assertions, not just round-trips.**  A
 write/read/write byte-compare only proves the new code reads back what it writes; a
@@ -85,6 +93,25 @@ atom_modify     sort 0 0       # no atom sorting bins
 The same caution applies to anything else that multiplies out over the box volume:
 fine `fix ave/grid`/`dump grid` grids and kspace meshes.
 
+**Portability and silent-skip pitfalls in unit tests.**
+
+- gtest's `ContainsRegex`/`MatchesRegex` are NOT portable: on Windows gtest falls back
+  to its own regex engine with no character classes, groups, or alternation, while the
+  POSIX path lacks `\d`.  For content checks use `utils::strmatch()` (via the
+  `ASSERT_MATCH` idiom in `unittest/commands/test_info.cpp`); note the bundled
+  tiny-regex also has no `{n}` repetition.
+- CTest reports "Passed" even when EVERY gtest case in the binary skipped, and a
+  force-style YAML with a missing prerequisite or `input_coeffs` entry self-skips
+  silently (one shipped test never ran for weeks that way).  After adding a test,
+  verify from the gtest/junit output that its cases actually EXECUTED, not just that
+  ctest went green (see the note in `doc/src/Developer_unittest.rst`).
+- End states of iterative algorithms (minimizers, converged solvers) are not portable
+  reference data -- assert energies/box dimensions with tolerances, never per-atom
+  end-state positions.
+- A CI failure confined to one Linux job usually means `LAMMPS_SIZES=bigbig` (64-bit
+  `tagint`/`bigint`); a minimal bigbig build (`-D LAMMPS_SIZES=bigbig` plus only the
+  needed packages) reproduces it in a few minutes.
+
 **Test executables do not inherit the lammps target's PRIVATE compile definitions.**
 Feature macros like `LAMMPS_ZLIB` (from `WITH_ZLIB`) are PRIVATE to the library, so
 a unit test that must mirror the library configuration adds the define itself under
@@ -108,3 +135,8 @@ needs at least one concrete `fun:`/`obj:` frame (an all-`...` stack is a fatal s
 error).  Validate against an existing binary with `valgrind --suppressions=...` and
 confirm the finding moves into the "suppressed" count; the small masking risk is an
 accepted trade-off.
+
+`fun:` patterns match MANGLED C++ symbol names: `fun:amd::guessTlsSize*` never
+matches, `fun:_ZN3amd*guessTlsSizeEv*` does.  Do not hand-write patterns -- run the
+reproducer once with `valgrind --gen-suppressions=all` and generalize the emitted
+blocks.
diff --git a/.github/instructions/force-style-tests.instructions.md b/.github/instructions/force-style-tests.instructions.md
index 6004b5b2d96..894ec9ecda0 100644
--- a/.github/instructions/force-style-tests.instructions.md
+++ b/.github/instructions/force-style-tests.instructions.md
@@ -21,6 +21,23 @@ Unit tests are CTest-based; build with `-D ENABLE_TESTING=on`, run with
 - Regenerate or update reference data with the driver's command-line flags
   (`-g <file>` generate, `-u` update in place, `-s` print per-quantity error
   statistics for tuning `epsilon`).  Prefer `-u` so the file history stays clean.
+  Regeneration can reset the `tags:` line -- re-check it after every `-u`.
+- A YAML with a missing prerequisite or `input_coeffs` entry SKIPS silently while
+  ctest still reports "Passed".  After adding or editing a YAML, confirm from the
+  gtest output that its cases actually executed.
+
+## Torque coverage
+
+- Per-atom torque trajectories are recorded and compared ONLY by the
+  `test_fix_timestep` driver (`run_torque` blocks).  To lock in the torque behavior
+  of a pair style (e.g. dipole styles), add a fix-timestep fixture with
+  `fix ... nve/sphere update dipole` and that pair style in `post_commands`
+  (precedent: `fix-timestep-nve_sphere_dipole_ljlong.yaml`, which pins the
+  LJ-only cutoff shell where a torque bug once hid).
+- The `ellipsoid` entry on a `tags:` line makes `test_pair_style` ALSO assert
+  `pair->single()` extra output (`svector` forces+torques, `single_extra >= 6`).
+  Only tag styles that implement that interface (gayberne/resquared family) --
+  never dipole styles.
 
 ## rRESPA coverage in fix tests
 
diff --git a/.github/workflows/unittest-kokkos.yml b/.github/workflows/unittest-kokkos.yml
index 48b4c488358..edcc6436ff4 100644
--- a/.github/workflows/unittest-kokkos.yml
+++ b/.github/workflows/unittest-kokkos.yml
@@ -75,11 +75,13 @@ jobs:
         ccache -s
 
     # FFT3D also matches FFT3DKokkos, the unit tests for the KOKKOS FFT
-    # classes used by the KOKKOS KSpace styles
+    # classes used by the KOKKOS KSpace styles.  DumpKokkos matches the dump
+    # tests that only make sense with the KOKKOS package and are therefore
+    # not built by the workflows that run the full test suite.
     - name: Run Tests
       working-directory: build
       shell: bash
-      run: ctest --output-on-failure -R '^(MolPairStyle|AtomicPairStyle|ManybodyPairStyle|EllipsoidPairStyle|KSpaceStyle|BondStyle|AngleStyle|DihedralStyle|ImproperStyle|FixTimestep|Library|FFT3D)' --output-junit junit-kokkos-${{ matrix.backend }}-${{ matrix.precision }}.xml
+      run: ctest --output-on-failure -R '^(MolPairStyle|AtomicPairStyle|ManybodyPairStyle|EllipsoidPairStyle|KSpaceStyle|BondStyle|AngleStyle|DihedralStyle|ImproperStyle|FixTimestep|Library|FFT3D|DumpKokkos)' --output-junit junit-kokkos-${{ matrix.backend }}-${{ matrix.precision }}.xml
 
     # test results from pull request branches are only for the submitters,
     # only post-merge results are published for downstream reporting
diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index 73bd1feaafe..1bcb0d86779 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -21,13 +21,14 @@ endif()
 if(POLICY CMP0109)
   cmake_policy(SET CMP0109 OLD)
 endif()
-# set policy to silence warnings about timestamps of downloaded files. review occasionally if it may be set to NEW
+# set policy to use the time of extraction as timestamps of files unpacked from downloaded
+# archives, so that updating an archive version triggers rebuilding all dependent objects
 if(POLICY CMP0135)
-  cmake_policy(SET CMP0135 OLD)
+  cmake_policy(SET CMP0135 NEW)
 endif()
 
 ########################################
-
+# General project settings
 project(lammps
         DESCRIPTION "The LAMMPS Molecular Dynamics Simulator"
         HOMEPAGE_URL "https://www.lammps.org"
@@ -46,8 +47,9 @@ set(LAMMPS_SOURCE_DIR     ${LAMMPS_DIR}/src)
 set(LAMMPS_LIB_SOURCE_DIR ${LAMMPS_DIR}/lib)
 set(LAMMPS_DOC_DIR        ${LAMMPS_DIR}/doc)
 set(LAMMPS_TOOLS_DIR      ${LAMMPS_DIR}/tools)
-set(LAMMPS_PYTHON_DIR     ${LAMMPS_DIR}/python)
+set(LAMMPS_PACKAGING_DIR  ${LAMMPS_DIR}/cmake/packaging)
 set(LAMMPS_POTENTIALS_DIR ${LAMMPS_DIR}/potentials)
+set(LAMMPS_PYTHON_DIR     ${LAMMPS_DIR}/python)
 set(LAMMPS_THIRDPARTY_DIR ${LAMMPS_DIR}/third_party)
 
 set(LAMMPS_DOWNLOADS_URL "https://download.lammps.org" CACHE STRING "Base URL for LAMMPS downloads")
@@ -55,8 +57,6 @@ set(LAMMPS_POTENTIALS_URL "${LAMMPS_DOWNLOADS_URL}/potentials")
 set(LAMMPS_THIRDPARTY_URL "${LAMMPS_DOWNLOADS_URL}/thirdparty")
 mark_as_advanced(LAMMPS_DOWNLOADS_URL)
 
-find_package(Git)
-
 # by default, install into $HOME/.local (not /usr/local), so that no root access (and sudo!!) is needed
 if(CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT)
   if((CMAKE_SYSTEM_NAME STREQUAL "Windows") AND (NOT CMAKE_CROSSCOMPILING))
@@ -783,11 +783,12 @@ execute_process(COMMAND ${CMAKE_COMMAND} -E copy_if_different "${LAMMPS_STYLE_HE
 ######################################
 # Generate lmpgitversion.h
 ######################################
+find_package(Git)
 add_custom_target(gitversion COMMAND ${CMAKE_COMMAND}
-  -DLAMMPS_DIR="${LAMMPS_DIR}"
-  -DGIT_EXECUTABLE="${GIT_EXECUTABLE}"
-  -DGIT_FOUND="${GIT_FOUND}"
-  -DLAMMPS_STYLE_HEADERS_DIR="${LAMMPS_STYLE_HEADERS_DIR}"
+  -D LAMMPS_DIR="${LAMMPS_DIR}"
+  -D GIT_EXECUTABLE="${GIT_EXECUTABLE}"
+  -D GIT_FOUND="${GIT_FOUND}"
+  -D LAMMPS_STYLE_HEADERS_DIR="${LAMMPS_STYLE_HEADERS_DIR}"
   -P ${CMAKE_CURRENT_SOURCE_DIR}/Modules/generate_lmpgitversion.cmake)
 set_property(DIRECTORY APPEND PROPERTY ADDITIONAL_MAKE_CLEAN_FILES ${LAMMPS_STYLE_HEADERS_DIR}/gitversion.h)
 add_dependencies(lammps gitversion)
diff --git a/cmake/Modules/AutotoolsTouch.cmake b/cmake/Modules/AutotoolsTouch.cmake
new file mode 100644
index 00000000000..8c01881007b
--- /dev/null
+++ b/cmake/Modules/AutotoolsTouch.cmake
@@ -0,0 +1,42 @@
+# AutotoolsTouch.cmake -- restore the timestamp order that GNU autotools generated files require
+#
+# Usage: ${CMAKE_COMMAND} -D SOURCE_DIR=<path to extracted sources> -P AutotoolsTouch.cmake
+#
+# With policy CMP0135 set to NEW, files extracted from a downloaded archive get the time of
+# their extraction as timestamp (in the order they are stored in the archive) instead of the
+# timestamp recorded in the archive.  This is desirable, since it guarantees that all
+# dependent objects are rebuilt when the archive is updated.  But for source trees prepared
+# with GNU autotools (autoconf, autoheader, automake), the generated Makefiles contain rules
+# to re-run those tools whenever their inputs (configure.ac, Makefile.am, m4/*.m4) are newer
+# than their outputs (aclocal.m4, configure, config.h.in, Makefile.in).  Depending on the
+# order of the files in the archive this can happen after extraction.  It then fails on
+# systems without (the matching version of) the autotools installed and is not wanted anyway.
+#
+# This script is meant to be run as the PATCH_COMMAND of an ExternalProject_Add() call.
+# It touches the generated files in dependency order so that afterward
+#   configure.ac, Makefile.am, m4/*.m4  <  aclocal.m4  <  configure, config.h.in, Makefile.in
+# holds.  All lookups are recursive so that nested configure scripts (e.g. in ScaFaCoS) are
+# handled as well.  Source trees without automake (e.g. PLUMED) only get their configure
+# script touched, which is harmless.
+
+if(NOT SOURCE_DIR)
+  message(FATAL_ERROR "AutotoolsTouch.cmake requires -D SOURCE_DIR=<path to extracted sources>")
+endif()
+if(NOT IS_DIRECTORY "${SOURCE_DIR}")
+  message(FATAL_ERROR "AutotoolsTouch.cmake: SOURCE_DIR ${SOURCE_DIR} is not a directory")
+endif()
+
+message(STATUS "Restoring autotools timestamp order in ${SOURCE_DIR}")
+
+# step 1: output of aclocal, which is an input to the other tools
+file(GLOB_RECURSE _aclocal_outputs LIST_DIRECTORIES false "${SOURCE_DIR}/aclocal.m4")
+if(_aclocal_outputs)
+  file(TOUCH ${_aclocal_outputs})
+endif()
+
+# step 2: outputs of autoconf, autoheader, and automake
+file(GLOB_RECURSE _autotools_outputs LIST_DIRECTORIES false
+     "${SOURCE_DIR}/configure" "${SOURCE_DIR}/Makefile.in" "${SOURCE_DIR}/*.h.in")
+if(_autotools_outputs)
+  file(TOUCH ${_autotools_outputs})
+endif()
diff --git a/cmake/Modules/Documentation.cmake b/cmake/Modules/Documentation.cmake
index 4fbf44afa67..88dfc4b3b17 100644
--- a/cmake/Modules/Documentation.cmake
+++ b/cmake/Modules/Documentation.cmake
@@ -52,7 +52,6 @@ if(BUILD_DOC)
       DEPENDS docenv ${DOCENV_REQUIREMENTS_FILE}
       COMMAND ${CMAKE_COMMAND} -E copy ${DOCENV_REQUIREMENTS_FILE} ${DOC_BUILD_DIR}/requirements.txt
       COMMAND ${DOCENV_BINARY_DIR}/pip $ENV{PIP_OPTIONS} install --upgrade pip
-      COMMAND ${DOCENV_BINARY_DIR}/pip $ENV{PIP_OPTIONS} install --upgrade ${LAMMPS_DOC_DIR}/utils/converters
       COMMAND ${DOCENV_BINARY_DIR}/pip $ENV{PIP_OPTIONS} install -r ${DOC_BUILD_DIR}/requirements.txt --upgrade
     )
 
@@ -65,9 +64,9 @@ if(BUILD_DOC)
     find_package(Sphinx)
   endif()
 
-  set(MATHJAX_URL "https://github.com/mathjax/MathJax/archive/3.2.2.tar.gz" CACHE STRING "URL for MathJax tarball")
-  set(MATHJAX_SHA256 "4206b9645a97f431018d0b6c4021c98607d49ba4dc129f4f2ecce675e2fcba11" CACHE STRING "SHA256 checksum of MathJax tarball")
-  mark_as_advanced(MATHJAX_URL)
+  SetDownloadSettings(MATHJAX "MathJax"
+    "https://github.com/mathjax/MathJax/archive/3.2.2.tar.gz"
+    "4206b9645a97f431018d0b6c4021c98607d49ba4dc129f4f2ecce675e2fcba11")
   GetFallbackURL(MATHJAX_URL MATHJAX_FALLBACK)
 
   # download mathjax distribution and unpack to folder "mathjax"
diff --git a/cmake/Modules/ExternalCMakeProject.cmake b/cmake/Modules/ExternalCMakeProject.cmake
index 8c6e366a94c..d7a3daf267f 100644
--- a/cmake/Modules/ExternalCMakeProject.cmake
+++ b/cmake/Modules/ExternalCMakeProject.cmake
@@ -8,40 +8,52 @@ function(ExternalCMakeProject target url hash basedir cmakedir cmakefile)
   set(CMAKE_POSITION_INDEPENDENT_CODE ON)
 
   get_filename_component(archive ${url} NAME)
-  file(MAKE_DIRECTORY ${CMAKE_BINARY_DIR}/_deps/src)
-  if(EXISTS ${CMAKE_BINARY_DIR}/_deps/${archive})
-    file(SHA256 ${CMAKE_BINARY_DIR}/_deps/${archive} DL_SHA256)
-  endif()
-  if(NOT "${DL_SHA256}" STREQUAL "${hash}")
-    message(STATUS "Downloading ${url}")
-    file(DOWNLOAD ${url} ${CMAKE_BINARY_DIR}/_deps/${archive} STATUS DL_STATUS SHOW_PROGRESS)
-    file(SHA256 ${CMAKE_BINARY_DIR}/_deps/${archive} DL_SHA256)
-    if((NOT DL_STATUS EQUAL 0) OR (NOT "${DL_SHA256}" STREQUAL "${hash}"))
-      set(${target}_URL ${url})
-      GetFallbackURL(${target}_URL fallback)
-      message(WARNING "Download from primary URL ${url} failed\nTrying fallback URL ${fallback}")
-      file(DOWNLOAD ${fallback} ${CMAKE_BINARY_DIR}/_deps/${archive} EXPECTED_HASH SHA256=${hash} SHOW_PROGRESS)
+  set(source_dir ${CMAKE_BINARY_DIR}/_deps/${target}-src)
+  # download and unpack only if this exact archive version has not been unpacked before:
+  # the stamp file embeds the SHA256 checksum of the unpacked archive.  unpacking on
+  # every CMake run would reset the file timestamps and thus break incremental builds.
+  if(NOT EXISTS ${source_dir}/.extracted-${hash})
+    file(MAKE_DIRECTORY ${CMAKE_BINARY_DIR}/_deps/src)
+    if(EXISTS ${CMAKE_BINARY_DIR}/_deps/${archive})
+      file(SHA256 ${CMAKE_BINARY_DIR}/_deps/${archive} DL_SHA256)
     endif()
-  else()
-    message(STATUS "Using already downloaded archive ${CMAKE_BINARY_DIR}/_deps/${archive}")
-  endif()
-  message(STATUS "Unpacking and configuring ${archive}")
-  execute_process(COMMAND ${CMAKE_COMMAND} -E tar xzf ${CMAKE_BINARY_DIR}/_deps/${archive}
-    WORKING_DIRECTORY ${CMAKE_BINARY_DIR}/_deps/src)
-  file(GLOB TARGET_SOURCE "${CMAKE_BINARY_DIR}/_deps/src/${basedir}*")
-  list(LENGTH TARGET_SOURCE _num)
-  if(_num GREATER 1)
-    message(FATAL_ERROR "Inconsistent ${target} library sources. "
-      "Please delete ${CMAKE_BINARY_DIR}/_deps/src and re-run cmake")
+    if(NOT "${DL_SHA256}" STREQUAL "${hash}")
+      message(STATUS "Downloading ${url}")
+      file(DOWNLOAD ${url} ${CMAKE_BINARY_DIR}/_deps/${archive} STATUS DL_STATUS SHOW_PROGRESS)
+      file(SHA256 ${CMAKE_BINARY_DIR}/_deps/${archive} DL_SHA256)
+      if((NOT DL_STATUS EQUAL 0) OR (NOT "${DL_SHA256}" STREQUAL "${hash}"))
+        set(${target}_URL ${url})
+        GetFallbackURL(${target}_URL fallback)
+        message(WARNING "Download from primary URL ${url} failed\nTrying fallback URL ${fallback}")
+        file(DOWNLOAD ${fallback} ${CMAKE_BINARY_DIR}/_deps/${archive} EXPECTED_HASH SHA256=${hash} SHOW_PROGRESS)
+      endif()
+    else()
+      message(STATUS "Using already downloaded archive ${CMAKE_BINARY_DIR}/_deps/${archive}")
+    endif()
+    message(STATUS "Unpacking ${archive}")
+    # TOUCH sets the timestamps of the unpacked files to the current time instead of
+    # keeping the (older) timestamps stored in the archive.  otherwise, after updating
+    # to a new archive version, compiled objects in an existing build directory appear
+    # newer than the updated headers and are not recompiled, which leads to failed
+    # links or subtly inconsistent binaries.
+    file(ARCHIVE_EXTRACT INPUT ${CMAKE_BINARY_DIR}/_deps/${archive}
+      DESTINATION ${CMAKE_BINARY_DIR}/_deps/src TOUCH)
+    file(GLOB TARGET_SOURCE "${CMAKE_BINARY_DIR}/_deps/src/${basedir}*")
+    list(LENGTH TARGET_SOURCE _num)
+    if(_num GREATER 1)
+      message(FATAL_ERROR "Inconsistent ${target} library sources. "
+        "Please delete ${CMAKE_BINARY_DIR}/_deps/src and re-run cmake")
+    endif()
+    file(REMOVE_RECURSE ${source_dir})
+    file(RENAME ${TARGET_SOURCE} ${source_dir})
+    file(WRITE ${source_dir}/.extracted-${hash} "")
   endif()
-  file(REMOVE_RECURSE ${CMAKE_BINARY_DIR}/_deps/${target}-src)
-  file(RENAME ${TARGET_SOURCE} ${CMAKE_BINARY_DIR}/_deps/${target}-src)
   if(NOT (cmakefile STREQUAL ""))
-    file(COPY ${cmakefile} DESTINATION ${CMAKE_BINARY_DIR}/_deps/${target}-src/${cmakedir}/)
+    file(COPY ${cmakefile} DESTINATION ${source_dir}/${cmakedir}/)
     get_filename_component(_cmakefile ${cmakefile} NAME)
-    file(RENAME "${CMAKE_BINARY_DIR}/_deps/${target}-src/${cmakedir}/${_cmakefile}"
-      "${CMAKE_BINARY_DIR}/_deps/${target}-src/${cmakedir}/CMakeLists.txt")
+    file(RENAME "${source_dir}/${cmakedir}/${_cmakefile}"
+      "${source_dir}/${cmakedir}/CMakeLists.txt")
   endif()
-  add_subdirectory("${CMAKE_BINARY_DIR}/_deps/${target}-src/${cmakedir}"
+  add_subdirectory("${source_dir}/${cmakedir}"
     "${CMAKE_BINARY_DIR}/_deps/${target}-build" EXCLUDE_FROM_ALL)
 endfunction(ExternalCMakeProject)
diff --git a/cmake/Modules/LAMMPSInterfacePlugin.cmake b/cmake/Modules/LAMMPSInterfacePlugin.cmake
index 01998a5bc88..bc4dd7fde73 100644
--- a/cmake/Modules/LAMMPSInterfacePlugin.cmake
+++ b/cmake/Modules/LAMMPSInterfacePlugin.cmake
@@ -124,6 +124,42 @@ function(GetFallbackURL input output)
   endif()
 endfunction(GetFallbackURL)
 
+# Register the download URL and SHA256 checksum of an external library or tool as cache variables
+# <prefix>_URL and <prefix>_SHA256.  Caching them allows package developers and users to override
+# permanently for a build folder which archive is downloaded.  But this also means that the cached
+# settings are retained when LAMMPS is updated to a new version of the external library.  Thus the
+# default checksum is recorded and the cached settings are updated to the new defaults when they
+# still match the previous defaults.  Otherwise a warning is printed, i.e. when the settings were
+# customized, or when the build folder was last configured with an older LAMMPS version that did
+# not record the default.  Only the checksums are compared, since a customized URL may point to a
+# local copy of the same archive.
+function(SetDownloadSettings prefix name url sha256)
+  set(_url_var ${prefix}_URL)
+  set(_sha_var ${prefix}_SHA256)
+  set(_ref_var ${prefix}_SHA256_DEFAULT)
+  if((DEFINED CACHE{${_sha_var}}) AND (DEFINED CACHE{${_ref_var}}))
+    if(("${${_sha_var}}" STREQUAL "${${_ref_var}}") AND (NOT ("${${_sha_var}}" STREQUAL "${sha256}")))
+      message(STATUS "Updating cached download settings for ${name} to the current defaults")
+      set(${_url_var} "${url}" CACHE STRING "URL for ${name} tarball" FORCE)
+      set(${_sha_var} "${sha256}" CACHE STRING "SHA256 checksum of ${name} tarball" FORCE)
+    endif()
+  endif()
+  set(${_url_var} "${url}" CACHE STRING "URL for ${name} tarball")
+  set(${_sha_var} "${sha256}" CACHE STRING "SHA256 checksum of ${name} tarball")
+  set(${_ref_var} "${sha256}" CACHE INTERNAL "Default SHA256 checksum of ${name} tarball")
+  mark_as_advanced(${_url_var} ${_sha_var})
+  if(NOT ("${${_sha_var}}" STREQUAL "${sha256}"))
+    message(WARNING "Cached download settings for ${name} differ from the defaults:\n"
+      "  ${_url_var} = ${${_url_var}}\n"
+      "  ${_sha_var} = ${${_sha_var}}\n"
+      "The current default URL is:\n"
+      "  ${url}\n"
+      "If this is not intended, reset the cached settings with:\n"
+      "  cmake -U ${_url_var} -U ${_sha_var} <build folder>\n"
+      "For more information see https://docs.lammps.org/err0039")
+  endif()
+endfunction(SetDownloadSettings)
+
 #################################################################################
 # LAMMPS C++ interface. We only need the header related parts except on windows.
 add_library(lammps INTERFACE)
@@ -148,10 +184,9 @@ if(BUILD_MPI)
   # We use a non-standard procedure to cross-compile with MPI on Windows
   if((CMAKE_SYSTEM_NAME STREQUAL "Windows") AND CMAKE_CROSSCOMPILING)
     message(STATUS "Downloading and configuring MS-MPI 10.1 for Windows cross-compilation")
-    set(MPICH2_WIN64_DEVEL_URL "${LAMMPS_THIRDPARTY_URL}/msmpi-win64-devel.tar.gz" CACHE STRING "URL for MS-MPI (win64) tarball")
-    set(MPICH2_WIN64_DEVEL_SHA256 "939f5bad74311a84839196ca9140549189ef00785b0ef8e94ad6a180014ccb7f" CACHE STRING "SHA256 checksum of MS-MPI (win64) tarball")
-    mark_as_advanced(MPICH2_WIN64_DEVEL_URL)
-    mark_as_advanced(MPICH2_WIN64_DEVEL_SHA256)
+    SetDownloadSettings(MPICH2_WIN64_DEVEL "MS-MPI (win64)"
+      "${LAMMPS_THIRDPARTY_URL}/msmpi-win64-devel.tar.gz"
+      "939f5bad74311a84839196ca9140549189ef00785b0ef8e94ad6a180014ccb7f")
 
     include(ExternalProject)
     if(CMAKE_SYSTEM_PROCESSOR STREQUAL "x86_64")
diff --git a/cmake/Modules/LAMMPSUtils.cmake b/cmake/Modules/LAMMPSUtils.cmake
index 7b9ae9e5b73..8181ab4ef03 100644
--- a/cmake/Modules/LAMMPSUtils.cmake
+++ b/cmake/Modules/LAMMPSUtils.cmake
@@ -189,3 +189,39 @@ function(GetFallbackURL input output)
     set(${output} ${newurl} PARENT_SCOPE)
   endif()
 endfunction(GetFallbackURL)
+
+# Register the download URL and SHA256 checksum of an external library or tool as cache variables
+# <prefix>_URL and <prefix>_SHA256.  Caching them allows package developers and users to override
+# permanently for a build folder which archive is downloaded.  But this also means that the cached
+# settings are retained when LAMMPS is updated to a new version of the external library.  Thus the
+# default checksum is recorded and the cached settings are updated to the new defaults when they
+# still match the previous defaults.  Otherwise a warning is printed, i.e. when the settings were
+# customized, or when the build folder was last configured with an older LAMMPS version that did
+# not record the default.  Only the checksums are compared, since a customized URL may point to a
+# local copy of the same archive.
+function(SetDownloadSettings prefix name url sha256)
+  set(_url_var ${prefix}_URL)
+  set(_sha_var ${prefix}_SHA256)
+  set(_ref_var ${prefix}_SHA256_DEFAULT)
+  if((DEFINED CACHE{${_sha_var}}) AND (DEFINED CACHE{${_ref_var}}))
+    if(("${${_sha_var}}" STREQUAL "${${_ref_var}}") AND (NOT ("${${_sha_var}}" STREQUAL "${sha256}")))
+      message(STATUS "Updating cached download settings for ${name} to the current defaults")
+      set(${_url_var} "${url}" CACHE STRING "URL for ${name} tarball" FORCE)
+      set(${_sha_var} "${sha256}" CACHE STRING "SHA256 checksum of ${name} tarball" FORCE)
+    endif()
+  endif()
+  set(${_url_var} "${url}" CACHE STRING "URL for ${name} tarball")
+  set(${_sha_var} "${sha256}" CACHE STRING "SHA256 checksum of ${name} tarball")
+  set(${_ref_var} "${sha256}" CACHE INTERNAL "Default SHA256 checksum of ${name} tarball")
+  mark_as_advanced(${_url_var} ${_sha_var})
+  if(NOT ("${${_sha_var}}" STREQUAL "${sha256}"))
+    message(WARNING "Cached download settings for ${name} differ from the defaults:\n"
+      "  ${_url_var} = ${${_url_var}}\n"
+      "  ${_sha_var} = ${${_sha_var}}\n"
+      "The current default URL is:\n"
+      "  ${url}\n"
+      "If this is not intended, reset the cached settings with:\n"
+      "  cmake -U ${_url_var} -U ${_sha_var} <build folder>\n"
+      "For more information see https://docs.lammps.org/err0039")
+  endif()
+endfunction(SetDownloadSettings)
diff --git a/cmake/Modules/MPI4WIN.cmake b/cmake/Modules/MPI4WIN.cmake
index dd9be9425ec..3710191d02d 100644
--- a/cmake/Modules/MPI4WIN.cmake
+++ b/cmake/Modules/MPI4WIN.cmake
@@ -1,9 +1,8 @@
 # set-up MS-MPI library for Windows with MinGW compatibility
 message(STATUS "Downloading and configuring MS-MPI 10.1 for Windows cross-compilation")
-set(MPICH2_WIN64_DEVEL_URL "${LAMMPS_THIRDPARTY_URL}/msmpi-win64-devel.tar.gz" CACHE STRING "URL for MS-MPI (win64) tarball")
-set(MPICH2_WIN64_DEVEL_SHA256 "939f5bad74311a84839196ca9140549189ef00785b0ef8e94ad6a180014ccb7f" CACHE STRING "SHA256 checksum of MS-MPI (win64) tarball")
-mark_as_advanced(MPICH2_WIN64_DEVEL_URL)
-mark_as_advanced(MPICH2_WIN64_DEVEL_SHA256)
+SetDownloadSettings(MPICH2_WIN64_DEVEL "MS-MPI (win64)"
+  "${LAMMPS_THIRDPARTY_URL}/msmpi-win64-devel.tar.gz"
+  "939f5bad74311a84839196ca9140549189ef00785b0ef8e94ad6a180014ccb7f")
 
 include(ExternalProject)
 if(CMAKE_SYSTEM_PROCESSOR STREQUAL "x86_64")
diff --git a/cmake/Modules/OpenCLLoader.cmake b/cmake/Modules/OpenCLLoader.cmake
index 2b779dd2be7..fe9c8b46cb1 100644
--- a/cmake/Modules/OpenCLLoader.cmake
+++ b/cmake/Modules/OpenCLLoader.cmake
@@ -1,8 +1,7 @@
 message(STATUS "Downloading and building OpenCL loader library")
-set(OPENCL_LOADER_URL "${LAMMPS_THIRDPARTY_URL}/opencl-loader-2024.05.09.tar.gz" CACHE STRING "URL for OpenCL loader tarball")
-set(OPENCL_LOADER_SHA256 "e33f78a92bbacc2c8639cb2f00b347b4715c8b57aaac2c14dc2cd86e836cfd34" CACHE STRING "SHA256 checksum of OpenCL loader tarball")
-mark_as_advanced(OPENCL_LOADER_URL)
-mark_as_advanced(OPENCL_LOADER_SHA256)
+SetDownloadSettings(OPENCL_LOADER "OpenCL loader"
+  "${LAMMPS_THIRDPARTY_URL}/opencl-loader-2024.05.09.tar.gz"
+  "e33f78a92bbacc2c8639cb2f00b347b4715c8b57aaac2c14dc2cd86e836cfd34")
 
 set(INSTALL_LIBOPENCL OFF CACHE BOOL "" FORCE)
 include(ExternalCMakeProject)
diff --git a/cmake/Modules/Packages/GPU.cmake b/cmake/Modules/Packages/GPU.cmake
index 3c0d6686f35..26ae0b0b9a2 100644
--- a/cmake/Modules/Packages/GPU.cmake
+++ b/cmake/Modules/Packages/GPU.cmake
@@ -1,4 +1,10 @@
 
+# set policy to use the time of extraction as timestamps of files unpacked from downloaded
+# archives, so that updating an archive version triggers rebuilding all dependent objects
+ if(POLICY CMP0135)
+  cmake_policy(SET CMP0135 NEW)
+endif()
+
 # Silence CMake warnings about FindCUDA being obsolete.
 # We may need to eventually rewrite this section to use enable_language(CUDA)
 if(POLICY CMP0146)
@@ -456,10 +462,9 @@ elseif(GPU_API STREQUAL "HIP")
       if(DOWNLOAD_CUB)
         message(STATUS "CUB download requested")
         # TODO: test update to current version 1.17.2
-        set(CUB_URL "https://github.com/nvidia/cub/archive/1.12.0.tar.gz" CACHE STRING "URL for CUB tarball")
-        set(CUB_SHA256 "3b03d0cbc9549606fbeda69a920562eb563836346b39014c79dfd024165ee549" CACHE STRING "SHA256 checksum of CUB tarball")
-        mark_as_advanced(CUB_URL)
-        mark_as_advanced(CUB_SHA256)
+        SetDownloadSettings(CUB "CUB"
+          "https://github.com/nvidia/cub/archive/1.12.0.tar.gz"
+          "3b03d0cbc9549606fbeda69a920562eb563836346b39014c79dfd024165ee549")
         GetFallbackURL(CUB_URL CUB_FALLBACK)
 
         include(ExternalProject)
diff --git a/cmake/Modules/Packages/KIM.cmake b/cmake/Modules/Packages/KIM.cmake
index 2d8645f5ec8..034d04f4ec7 100644
--- a/cmake/Modules/Packages/KIM.cmake
+++ b/cmake/Modules/Packages/KIM.cmake
@@ -1,3 +1,10 @@
+
+# set policy to use the time of extraction as timestamps of files unpacked from downloaded
+# archives, so that updating an archive version triggers rebuilding all dependent objects
+ if(POLICY CMP0135)
+  cmake_policy(SET CMP0135 NEW)
+endif()
+
 set(KIM-API_MIN_VERSION 2.1.3)
 find_package(CURL)
 if(CURL_FOUND)
@@ -42,10 +49,9 @@ if(DOWNLOAD_KIM)
   include(ExternalProject)
   enable_language(C)
   enable_language(Fortran)
-  set(KIM_URL "https://s3.openkim.org/kim-api/kim-api-2.4.2.txz" CACHE STRING "URL for KIM tarball")
-  set(KIM_SHA256 "1710bd6ceaea093062e000d2308719c51cc0a2d2def1bdcb0a03df8ed867b11f" CACHE STRING "SHA256 checksum of KIM tarball")
-  mark_as_advanced(KIM_URL)
-  mark_as_advanced(KIM_SHA256)
+  SetDownloadSettings(KIM "KIM"
+    "https://s3.openkim.org/kim-api/kim-api-2.4.2.txz"
+    "1710bd6ceaea093062e000d2308719c51cc0a2d2def1bdcb0a03df8ed867b11f")
   ExternalProject_Add(kim_build
     URL     ${KIM_URL}
     URL_HASH SHA256=${KIM_SHA256}
diff --git a/cmake/Modules/Packages/KOKKOS.cmake b/cmake/Modules/Packages/KOKKOS.cmake
index 3a319b55cda..aa657845ecc 100644
--- a/cmake/Modules/Packages/KOKKOS.cmake
+++ b/cmake/Modules/Packages/KOKKOS.cmake
@@ -5,6 +5,12 @@ if(CMAKE_CXX_STANDARD LESS 20)
 be set to at least C++20")
 endif()
 
+# set policy to use the time of extraction as timestamps of files unpacked from downloaded
+# archives, so that updating an archive version triggers rebuilding all dependent objects
+ if(POLICY CMP0135)
+  cmake_policy(SET CMP0135 NEW)
+endif()
+
 # Set Kokkos Precision
 set(KOKKOS_PREC "double" CACHE STRING "LAMMPS KOKKOS precision")
 set(KOKKOS_PREC_VALUES double mixed single)
@@ -39,9 +45,22 @@ message(STATUS "Using " ${KOKKOS_LAYOUT_LOWER} " view layout for KOKKOS package"
 ########################################################################
 # consistency checks and Kokkos options/settings required by LAMMPS
 
-# temporarily enable Kokkos legacy view implementation to prevent integer overflows when indexing neighborlist views
-option(Kokkos_ENABLE_IMPL_VIEW_LEGACY "Enable legacy Kokkos view implementation" ON)
-mark_as_advanced(Kokkos_ENABLE_IMPL_VIEW_LEGACY)
+# Kokkos 5.2 still provides the legacy view implementation, which computes
+# view offsets in 64-bit arithmetic; the newer one does not, and can index a
+# view of more than 2^31 entries incorrectly, e.g. a neighbor list.  Keep the
+# legacy views until the KOKKOS package is ready for the newer ones (Kokkos 5.3
+# removes them), and do not let the build be talked out of it.  The legacy
+# implementation is deprecated in 5.2, so silence the warnings about it.
+set(Kokkos_ENABLE_IMPL_VIEW_LEGACY ON CACHE BOOL "" FORCE)
+set(Kokkos_ENABLE_DEPRECATION_WARNINGS OFF CACHE BOOL "" FORCE)
+mark_as_advanced(Kokkos_ENABLE_IMPL_VIEW_LEGACY Kokkos_ENABLE_DEPRECATION_WARNINGS)
+
+# Kokkos removed Kokkos_ENABLE_CUDA_UVM in 5.2 (deprecated since 4.0); CMake
+# would otherwise accept the stale setting and silently do nothing with it
+if(Kokkos_ENABLE_CUDA_UVM)
+  message(FATAL_ERROR "The option Kokkos_ENABLE_CUDA_UVM is no longer supported by Kokkos. "
+    "Use -D Kokkos_ENABLE_IMPL_CUDA_UNIFIED_MEMORY=on instead, which requires CUDA 12.2 or later")
+endif()
 
 if(Kokkos_ENABLE_HIP)
   option(Kokkos_ENABLE_HIP_MULTIPLE_KERNEL_INSTANTIATIONS "Enable multiple kernel instantiations with HIP" ON)
@@ -93,10 +112,9 @@ if(DOWNLOAD_KOKKOS)
   list(APPEND KOKKOS_LIB_BUILD_ARGS "-DCMAKE_CXX_EXTENSIONS=${CMAKE_CXX_EXTENSIONS}")
   list(APPEND KOKKOS_LIB_BUILD_ARGS "-DCMAKE_TOOLCHAIN_FILE=${CMAKE_TOOLCHAIN_FILE}")
   include(ExternalProject)
-  set(KOKKOS_URL "https://github.com/kokkos/kokkos/archive/5.1.0.tar.gz" CACHE STRING "URL for KOKKOS tarball")
-  set(KOKKOS_SHA256 "66b2526569a70a21b2aeaed8dbb1cbe8b475f3c33719eac13bc7eed02e8c6590" CACHE STRING "SHA256 checksum of KOKKOS tarball")
-  mark_as_advanced(KOKKOS_URL)
-  mark_as_advanced(KOKKOS_SHA256)
+  SetDownloadSettings(KOKKOS "KOKKOS"
+    "https://github.com/kokkos/kokkos/archive/5.2.1.tar.gz"
+    "2b94b8db0ab093f0a3cacc282c737e4ba590542b783e6785a9209004ba9842a3")
   GetFallbackURL(KOKKOS_URL KOKKOS_FALLBACK)
 
   ExternalProject_Add(kokkos_build
@@ -119,7 +137,7 @@ if(DOWNLOAD_KOKKOS)
   add_dependencies(LAMMPS::KOKKOSCORE kokkos_build)
   add_dependencies(LAMMPS::KOKKOSCONTAINERS kokkos_build)
 elseif(EXTERNAL_KOKKOS)
-  find_package(Kokkos 5.1.0 REQUIRED CONFIG)
+  find_package(Kokkos 5.2.1 REQUIRED CONFIG)
   target_link_libraries(lammps PRIVATE Kokkos::kokkos)
 else()
   set(LAMMPS_LIB_KOKKOS_SRC_DIR ${LAMMPS_LIB_SOURCE_DIR}/kokkos)
diff --git a/cmake/Modules/Packages/LEPTON.cmake b/cmake/Modules/Packages/LEPTON.cmake
index 44e0aa4bdf8..884c7b8db5e 100644
--- a/cmake/Modules/Packages/LEPTON.cmake
+++ b/cmake/Modules/Packages/LEPTON.cmake
@@ -15,7 +15,9 @@ else()
 endif()
 
 if(LEPTON_ENABLE_JIT)
-  file(GLOB ASMJIT_SOURCES CONFIGURE_DEPENDS ${LEPTON_SOURCE_DIR}/asmjit/*/[^.]*.cpp)
+  # Lepton only uses the x86 JIT back-end, so skip compiling the (unused) ARM back-end
+  file(GLOB ASMJIT_SOURCES CONFIGURE_DEPENDS ${LEPTON_SOURCE_DIR}/asmjit/core/[^.]*.cpp
+                                             ${LEPTON_SOURCE_DIR}/asmjit/x86/[^.]*.cpp)
 endif()
 
 add_library(lepton STATIC ${LEPTON_SOURCES} ${ASMJIT_SOURCES})
@@ -31,7 +33,7 @@ if(CMAKE_SYSTEM_NAME STREQUAL "Linux")
 endif()
 
 if(LEPTON_ENABLE_JIT)
-  target_compile_definitions(lepton PUBLIC "LEPTON_USE_JIT=1;ASMJIT_BUILD_X86=1;ASMJIT_STATIC=1;ASMJIT_BUILD_RELEASE=1")
+  target_compile_definitions(lepton PUBLIC "LEPTON_USE_JIT=1;ASMJIT_BUILD_X86=1;ASMJIT_NO_AARCH64=1;ASMJIT_STATIC=1;ASMJIT_BUILD_RELEASE=1")
   target_include_directories(lepton PUBLIC ${LEPTON_SOURCE_DIR})
 endif()
 
diff --git a/cmake/Modules/Packages/MACHDYN.cmake b/cmake/Modules/Packages/MACHDYN.cmake
index cbaef91cdc8..9ea76247a75 100644
--- a/cmake/Modules/Packages/MACHDYN.cmake
+++ b/cmake/Modules/Packages/MACHDYN.cmake
@@ -1,3 +1,10 @@
+
+# set policy to use the time of extraction as timestamps of files unpacked from downloaded
+# archives, so that updating an archive version triggers rebuilding all dependent objects
+ if(POLICY CMP0135)
+  cmake_policy(SET CMP0135 NEW)
+endif()
+
 find_package(Eigen3 NO_MODULE)
 if(EIGEN3_FOUND)
   set(DOWNLOAD_EIGEN3_DEFAULT OFF)
@@ -8,10 +15,9 @@ option(DOWNLOAD_EIGEN3 "Download Eigen3 instead of using an already installed on
 if(DOWNLOAD_EIGEN3)
   message(STATUS "Eigen3 download requested - we will build our own")
 
-  set(EIGEN3_URL "${LAMMPS_THIRDPARTY_URL}/eigen-3.4.0.tar.gz" CACHE STRING "URL for Eigen3 tarball")
-  set(EIGEN3_SHA256 "8586084f71f9bde545ee7fa6d00288b264a2b7ac3607b974e54d13e7162c1c72" CACHE STRING "SHA256 checksum of Eigen3 tarball")
-  mark_as_advanced(EIGEN3_URL)
-  mark_as_advanced(EIGEN3_SHA256)
+  SetDownloadSettings(EIGEN3 "Eigen3"
+    "${LAMMPS_THIRDPARTY_URL}/eigen-3.4.0.tar.gz"
+    "8586084f71f9bde545ee7fa6d00288b264a2b7ac3607b974e54d13e7162c1c72")
   include(ExternalProject)
   ExternalProject_Add(Eigen3_build
     URL     ${EIGEN3_URL}
diff --git a/cmake/Modules/Packages/MBX.cmake b/cmake/Modules/Packages/MBX.cmake
index 7fad4334609..c7aa1563dbf 100644
--- a/cmake/Modules/Packages/MBX.cmake
+++ b/cmake/Modules/Packages/MBX.cmake
@@ -1,9 +1,10 @@
 # MBX v1.3.0+ support for MBX package
 # Based off of PLUMED.cmake
 
-# set policy to silence warnings about timestamps of downloaded files. review occasionally if it may be set to NEW
+# set policy to use the time of extraction as timestamps of files unpacked from downloaded
+# archives, so that updating an archive version triggers rebuilding all dependent objects
 if(POLICY CMP0135)
-  cmake_policy(SET CMP0135 OLD)
+  cmake_policy(SET CMP0135 NEW)
 endif()
 
 if((CMAKE_SYSTEM_NAME STREQUAL "Windows") AND (NOT CMAKE_CROSSCOMPILING))
@@ -34,12 +35,6 @@ if(CONFIGURE_REQUEST_PIC)
   list(APPEND MBX_CONFIG_FLAGS ${CONFIGURE_REQUEST_PIC})
 endif()
 
-set(MBXLIB_URL "https://github.com/paesanilab/MBX/releases/download/v1.4.0/mbx-1.4.0.tar.gz" CACHE STRING "URL for MBX tarball")
-set(MBXLIB_SHA256 "219de5af7cd81bdf8c3394c3aeee923cf4de7dd322769441a35c7cf4950bf912" CACHE STRING "SHA256 checksum of MBX tarball")
-
-mark_as_advanced(MBXLIB_URL)
-mark_as_advanced(MBXLIB_SHA256)
-
 set(MBX_LINK_LIBS)
 find_package(FFTW3 REQUIRED)
 if(FFTW3_FOUND)
@@ -58,6 +53,22 @@ endif()
 option(DOWNLOAD_MBX "Download MBX package instead of using an already installed one" ${DOWNLOAD_MBX_DEFAULT})
 if(DOWNLOAD_MBX)
   message(STATUS "MBX download requested - we will build our own")
+  SetDownloadSettings(MBXLIB "MBX"
+    "https://github.com/paesanilab/MBX/releases/download/v1.4.0/mbx-1.4.0.tar.gz"
+    "219de5af7cd81bdf8c3394c3aeee923cf4de7dd322769441a35c7cf4950bf912")
+
+  # apply patches to the MBX sources of known versions (e.g. so that they compile without OpenMP)
+  get_filename_component(_mbx_archive "${MBXLIB_URL}" NAME)
+  string(REGEX REPLACE "\\.(tar\\.gz|tgz|tar\\.xz|txz|zip)$" "" _mbx_version "${_mbx_archive}")
+  set(MBX_PATCH_FILE ${LAMMPS_DIR}/cmake/patches/${_mbx_version}-openmp.patch)
+  set(MBX_PATCH_COMMAND)
+  if(EXISTS ${MBX_PATCH_FILE})
+    find_package(Patch REQUIRED)
+    message(STATUS "Patching MBX sources with ${MBX_PATCH_FILE}")
+    set(MBX_PATCH_COMMAND COMMAND ${Patch_EXECUTABLE} -p1 -i ${MBX_PATCH_FILE})
+  else()
+    message(STATUS "No patch file ${MBX_PATCH_FILE} found for MBX archive ${_mbx_archive}")
+  endif()
   set(MBX_BUILD_BYPRODUCTS "<INSTALL_DIR>/lib/${CMAKE_STATIC_LIBRARY_PREFIX}mbx${CMAKE_STATIC_LIBRARY_SUFFIX}")
 
   message(STATUS "MBX_CONFIG_CC: ${MBX_CONFIG_CC}")
@@ -72,6 +83,9 @@ if(DOWNLOAD_MBX)
       URL     ${MBXLIB_URL}
       URL_HASH SHA256=${MBXLIB_SHA256}
       BUILD_IN_SOURCE TRUE
+      # restore the timestamp order that autotools generated files require (see AutotoolsTouch.cmake)
+      PATCH_COMMAND ${CMAKE_COMMAND} -D SOURCE_DIR=<SOURCE_DIR> -P ${LAMMPS_DIR}/cmake/Modules/AutotoolsTouch.cmake
+                    ${MBX_PATCH_COMMAND}
       CONFIGURE_COMMAND mingw64-configure
                         --prefix=<INSTALL_DIR>
                         --disable-i-pi-plugin
@@ -87,6 +101,9 @@ if(DOWNLOAD_MBX)
     ExternalProject_Add(mbx_build
       URL     ${MBXLIB_URL}
       URL_HASH SHA256=${MBXLIB_SHA256}
+      # restore the timestamp order that autotools generated files require (see AutotoolsTouch.cmake)
+      PATCH_COMMAND ${CMAKE_COMMAND} -D SOURCE_DIR=<SOURCE_DIR> -P ${LAMMPS_DIR}/cmake/Modules/AutotoolsTouch.cmake
+                    ${MBX_PATCH_COMMAND}
       CONFIGURE_COMMAND <SOURCE_DIR>/configure
                         --prefix=<INSTALL_DIR>
                         --disable-i-pi-plugin
diff --git a/cmake/Modules/Packages/MDI.cmake b/cmake/Modules/Packages/MDI.cmake
index 87a9f42ed2d..aa70df1f3fd 100644
--- a/cmake/Modules/Packages/MDI.cmake
+++ b/cmake/Modules/Packages/MDI.cmake
@@ -1,4 +1,11 @@
 find_package(mdi QUIET)
+
+# set policy to use the time of extraction as timestamps of files unpacked from downloaded
+# archives, so that updating an archive version triggers rebuilding all dependent objects
+ if(POLICY CMP0135)
+  cmake_policy(SET CMP0135 NEW)
+endif()
+
 if(${mdi_FOUND})
   set(DOWNLOAD_MDI_DEFAULT OFF)
 else()
@@ -8,10 +15,9 @@ option(DOWNLOAD_MDI "Download and compile the MDI library instead of using an al
 
 if(DOWNLOAD_MDI)
   message(STATUS "MDI download requested - we will build our own")
-  set(MDI_URL "https://github.com/MolSSI-MDI/MDI_Library/archive/v1.4.26.tar.gz" CACHE STRING "URL for MDI tarball")
-  set(MDI_SHA256 "8cbd80ae9adf44394b693fe812b8e4e8ca506173b3ca1f31002adbe7eaf61362" CACHE STRING "SHA256 checksum for MDI tarball")
-  mark_as_advanced(MDI_URL)
-  mark_as_advanced(MDI_SHA256)
+  SetDownloadSettings(MDI "MDI"
+    "https://github.com/MolSSI-MDI/MDI_Library/archive/v1.4.26.tar.gz"
+    "8cbd80ae9adf44394b693fe812b8e4e8ca506173b3ca1f31002adbe7eaf61362")
   GetFallbackURL(MDI_URL MDI_FALLBACK)
   enable_language(C)
 
diff --git a/cmake/Modules/Packages/ML-HDNNP.cmake b/cmake/Modules/Packages/ML-HDNNP.cmake
index dd89926e833..9d342276a11 100644
--- a/cmake/Modules/Packages/ML-HDNNP.cmake
+++ b/cmake/Modules/Packages/ML-HDNNP.cmake
@@ -1,4 +1,11 @@
 find_package(N2P2 QUIET)
+
+# set policy to use the time of extraction as timestamps of files unpacked from downloaded
+# archives, so that updating an archive version triggers rebuilding all dependent objects
+ if(POLICY CMP0135)
+  cmake_policy(SET CMP0135 NEW)
+endif()
+
 if(N2P2_FOUND)
   set(DOWNLOAD_N2P2_DEFAULT OFF)
 else()
@@ -6,10 +13,9 @@ else()
 endif()
 option(DOWNLOAD_N2P2 "Download n2p2 library instead of using an already installed one)" ${DOWNLOAD_N2P2_DEFAULT})
 if(DOWNLOAD_N2P2)
-  set(N2P2_URL "https://github.com/CompPhysVienna/n2p2/archive/v2.2.0.tar.gz" CACHE STRING "URL for n2p2 tarball")
-  set(N2P2_SHA256 "4acaa255632a7b9811d7530fd52ac7dd0bb3a8e3a3cf8512beadd29b62c1bfef" CACHE STRING "SHA256 checksum of N2P2 tarball")
-  mark_as_advanced(N2P2_URL)
-  mark_as_advanced(N2P2_SHA256)
+  SetDownloadSettings(N2P2 "n2p2"
+    "https://github.com/CompPhysVienna/n2p2/archive/v2.2.0.tar.gz"
+    "4acaa255632a7b9811d7530fd52ac7dd0bb3a8e3a3cf8512beadd29b62c1bfef")
   GetFallbackURL(N2P2_URL N2P2_FALLBACK)
 
   # adjust settings from detected compiler to compiler platform in n2p2 library
diff --git a/cmake/Modules/Packages/ML-PACE.cmake b/cmake/Modules/Packages/ML-PACE.cmake
index 560966ede80..5163b5850e4 100644
--- a/cmake/Modules/Packages/ML-PACE.cmake
+++ b/cmake/Modules/Packages/ML-PACE.cmake
@@ -5,15 +5,15 @@ if(pace_FOUND)
     find_package(pace)
     target_link_libraries(lammps PRIVATE pace::pace)
 else()
-    # set policy to silence warnings about timestamps of downloaded files. review occasionally if it may be set to NEW
+    # set policy to use the time of extraction as timestamps of files unpacked from downloaded
+    # archives, so that updating an archive version triggers rebuilding all dependent objects
     if(POLICY CMP0135)
-      cmake_policy(SET CMP0135 OLD)
+      cmake_policy(SET CMP0135 NEW)
     endif()
 
-    set(PACELIB_URL "https://github.com/ICAMS/lammps-user-pace/archive/refs/tags/v.2023.11.25.fix2.tar.gz" CACHE STRING "URL for PACE evaluator library sources")
-    set(PACELIB_SHA256 "e0885351a8a730f5576dace2374fa470523a4526383c6a64af571e1344a40686" CACHE STRING "SHA256 checksum of PACE evaluator library tarball")
-    mark_as_advanced(PACELIB_URL)
-    mark_as_advanced(PACELIB_SHA256)
+    SetDownloadSettings(PACELIB "PACE evaluator library"
+      "https://github.com/ICAMS/lammps-user-pace/archive/refs/tags/v.2025.12.4.p1.tar.gz"
+      "21e9d7ad2094eef0f19958d154866fc725fc6ccfa82ec3681ef2b006545ced96")
     GetFallbackURL(PACELIB_URL PACELIB_FALLBACK)
 
     # LOCAL_ML-PACE points to top-level dir with local lammps-user-pace repo,
diff --git a/cmake/Modules/Packages/ML-QUIP.cmake b/cmake/Modules/Packages/ML-QUIP.cmake
index 2f1379abb89..bf0db14d689 100644
--- a/cmake/Modules/Packages/ML-QUIP.cmake
+++ b/cmake/Modules/Packages/ML-QUIP.cmake
@@ -49,8 +49,7 @@ if(DOWNLOAD_QUIP)
 
   message(STATUS "QUIP download via git requested - we will build our own")
   set(CMAKE_EP_GIT_REMOTE_UPDATE_STRATEGY CHECKOUT)
-  # QUIP has no releases. We use a tested specific commit from the "public" branch.
-  # This needs to be updated occasionally
+  # QUIP has no releases. We use a tested specific commit from the "public" branch. This needs to be updated occasionally
   # The LAMMPS interface wrapper has a compatibility constant that is being checked at runtime.
   include(ExternalProject)
   ExternalProject_Add(quip_build
diff --git a/cmake/Modules/Packages/ML-RUNNER.cmake b/cmake/Modules/Packages/ML-RUNNER.cmake
index 1eabbbd9718..16b8bf7c756 100644
--- a/cmake/Modules/Packages/ML-RUNNER.cmake
+++ b/cmake/Modules/Packages/ML-RUNNER.cmake
@@ -70,7 +70,7 @@ if(DOWNLOAD_RUNNER)
 
   ExternalProject_Add(runner_build
     GIT_REPOSITORY "https://gitlab.com/runner-suite/runner2.git"
-    GIT_TAG "2.0.4_20260610"
+    GIT_TAG "2.0.5_20260820"
     GIT_SHALLOW YES
     GIT_PROGRESS YES
 
diff --git a/cmake/Modules/Packages/PLUMED.cmake b/cmake/Modules/Packages/PLUMED.cmake
index 311ea1da1d3..09fcccb3140 100644
--- a/cmake/Modules/Packages/PLUMED.cmake
+++ b/cmake/Modules/Packages/PLUMED.cmake
@@ -1,8 +1,9 @@
 # Plumed2 support for PLUMED package
 
-# set policy to silence warnings about timestamps of downloaded files. review occasionally if it may be set to NEW
+# set policy to use the time of extraction as timestamps of files unpacked from downloaded
+# archives, so that updating an archive version triggers rebuilding all dependent objects
 if(POLICY CMP0135)
-  cmake_policy(SET CMP0135 OLD)
+  cmake_policy(SET CMP0135 NEW)
 endif()
 
 # for supporting multiple concurrent plumed2 installations for debugging and testing
@@ -32,11 +33,9 @@ endif()
 
 # Note: must also adjust check for supported API versions in
 # fix_plumed.cpp when version changes from v2.n.x to v2.n+1.y
-set(PLUMED_URL "https://github.com/plumed/plumed2/releases/download/v2.9.5/plumed-src-2.9.5.tgz" CACHE STRING "URL for PLUMED tarball")
-set(PLUMED_SHA256 "d2fe917ec594d0c036eded0a94ebca90d76f56efa1764fa6c79e76b3167ce2c9" CACHE STRING "SHA256 checksum of PLUMED tarball")
-
-mark_as_advanced(PLUMED_URL)
-mark_as_advanced(PLUMED_SHA256)
+SetDownloadSettings(PLUMED "PLUMED"
+  "https://github.com/plumed/plumed2/releases/download/v2.9.5/plumed-src-2.9.5.tgz"
+  "d2fe917ec594d0c036eded0a94ebca90d76f56efa1764fa6c79e76b3167ce2c9")
 GetFallbackURL(PLUMED_URL PLUMED_FALLBACK)
 
 # adjust C++ standard support for self-compiled Plumed2
@@ -60,6 +59,8 @@ if((CMAKE_SYSTEM_NAME STREQUAL "Windows") AND (CMAKE_CROSSCOMPILING))
     URL     ${PLUMED_URL} ${PLUMED_FALLBACK}
     URL_HASH SHA256=${PLUMED_SHA256}
     BUILD_IN_SOURCE 1
+    # restore the timestamp order that autotools generated files require (see AutotoolsTouch.cmake)
+    PATCH_COMMAND ${CMAKE_COMMAND} -D SOURCE_DIR=<SOURCE_DIR> -P ${LAMMPS_DIR}/cmake/Modules/AutotoolsTouch.cmake
     CONFIGURE_COMMAND ${CROSS_CONFIGURE} --disable-shared --disable-bsymbolic --disable-dlopen
                                          --disable-python --enable-cxx=${PLUMED_CXX_STANDARD}
                                          --enable-modules=-adjmat:+crystallization:-dimred:+drr:+eds:-fisst:+funnel:+logmfd:+manyrestraints:+maze:+opes:+multicolvar:-pamm:-piv:+s2cm:-sasa:-ves
@@ -145,6 +146,8 @@ else()
       URL     ${PLUMED_URL} ${PLUMED_FALLBACK}
       URL_HASH SHA256=${PLUMED_SHA256}
       BUILD_IN_SOURCE 1
+      # restore the timestamp order that autotools generated files require (see AutotoolsTouch.cmake)
+      PATCH_COMMAND ${CMAKE_COMMAND} -D SOURCE_DIR=<SOURCE_DIR> -P ${LAMMPS_DIR}/cmake/Modules/AutotoolsTouch.cmake
       CONFIGURE_COMMAND <SOURCE_DIR>/configure --prefix=<INSTALL_DIR>
                                              ${CONFIGURE_REQUEST_PIC}
                                              --enable-modules=all
diff --git a/cmake/Modules/Packages/SCAFACOS.cmake b/cmake/Modules/Packages/SCAFACOS.cmake
index d0f493fdc0a..90ca4252328 100644
--- a/cmake/Modules/Packages/SCAFACOS.cmake
+++ b/cmake/Modules/Packages/SCAFACOS.cmake
@@ -1,6 +1,12 @@
 enable_language(Fortran)
 enable_language(C)
 
+# set policy to use the time of extraction as timestamps of files unpacked from downloaded
+# archives, so that updating an archive version triggers rebuilding all dependent objects
+ if(POLICY CMP0135)
+  cmake_policy(SET CMP0135 NEW)
+endif()
+
 find_package(GSL REQUIRED)
 find_package(PkgConfig QUIET)
 find_package(MPI REQUIRED COMPONENTS C MPICXX CXX Fortran)
@@ -14,10 +20,9 @@ endif()
 option(DOWNLOAD_SCAFACOS "Download ScaFaCoS library instead of using an already installed one" ${DOWNLOAD_SCAFACOS_DEFAULT})
 if(DOWNLOAD_SCAFACOS)
   message(STATUS "ScaFaCoS download requested - we will build our own")
-  set(SCAFACOS_URL "https://github.com/scafacos/scafacos/releases/download/v1.0.4/scafacos-1.0.4.tar.gz" CACHE STRING "URL for SCAFACOS tarball")
-  set(SCAFACOS_SHA256 "6634c4202e825e771d1dd75bbe9cac5cee41136c87653fde98fbd634681c1be6" CACHE STRING "SHA256 checksum of SCAFACOS tarball")
-  mark_as_advanced(SCAFACOS_URL)
-  mark_as_advanced(SCAFACOS_SHA256)
+  SetDownloadSettings(SCAFACOS "SCAFACOS"
+    "https://github.com/scafacos/scafacos/releases/download/v1.0.4/scafacos-1.0.4.tar.gz"
+    "6634c4202e825e771d1dd75bbe9cac5cee41136c87653fde98fbd634681c1be6")
   GetFallbackURL(SCAFACOS_URL SCAFACOS_FALLBACK)
   set(SCAFACOS_CXX_FLAGS "${CMAKE_CXX_FLAGS_${CMAKE_BUILD_TYPE}} ${CMAKE_CXX_FLAGS}")
   set(SCAFACOS_C_FLAGS "${CMAKE_C_FLAGS_${CMAKE_BUILD_TYPE}} ${CMAKE_C_FLAGS}")
@@ -26,6 +31,8 @@ if(DOWNLOAD_SCAFACOS)
   ExternalProject_Add(scafacos_build
     URL     ${SCAFACOS_URL} ${SCAFACOS_FALLBACK}
     URL_HASH SHA256=${SCAFACOS_SHA256}
+    # restore the timestamp order that autotools generated files require (see AutotoolsTouch.cmake)
+    PATCH_COMMAND ${CMAKE_COMMAND} -D SOURCE_DIR=<SOURCE_DIR> -P ${LAMMPS_DIR}/cmake/Modules/AutotoolsTouch.cmake
     CONFIGURE_COMMAND <SOURCE_DIR>/configure --prefix=<INSTALL_DIR> --disable-doc
                                              --enable-fcs-solvers=fmm,p2nfft,direct,ewald,p3m
                                              --with-internal-fftw --with-internal-pfft
diff --git a/cmake/Modules/Packages/VORONOI.cmake b/cmake/Modules/Packages/VORONOI.cmake
index 0b8c547bbfe..e3532c15131 100644
--- a/cmake/Modules/Packages/VORONOI.cmake
+++ b/cmake/Modules/Packages/VORONOI.cmake
@@ -1,4 +1,11 @@
 find_package(VORO)
+
+# set policy to use the time of extraction as timestamps of files unpacked from downloaded
+# archives, so that updating an archive version triggers rebuilding all dependent objects
+ if(POLICY CMP0135)
+  cmake_policy(SET CMP0135 NEW)
+endif()
+
 if(VORO_FOUND)
   set(DOWNLOAD_VORO_DEFAULT OFF)
 else()
@@ -7,10 +14,9 @@ endif()
 option(DOWNLOAD_VORO "Download and compile the Voro++ library instead of using an already installed one" ${DOWNLOAD_VORO_DEFAULT})
 if(DOWNLOAD_VORO)
   message(STATUS "Voro++ download requested - we will build our own")
-  set(VORO_URL "${LAMMPS_THIRDPARTY_URL}/voro++-0.4.6.tar.gz" CACHE STRING "URL for Voro++ tarball")
-  set(VORO_SHA256 "ef7970071ee2ce3800daa8723649ca069dc4c71cc25f0f7d22552387f3ea437e" CACHE STRING "SHA256 checksum for Voro++ tarball")
-  mark_as_advanced(VORO_URL)
-  mark_as_advanced(VORO_SHA256)
+  SetDownloadSettings(VORO "Voro++"
+    "${LAMMPS_THIRDPARTY_URL}/voro++-0.4.6.tar.gz"
+    "ef7970071ee2ce3800daa8723649ca069dc4c71cc25f0f7d22552387f3ea437e")
 
   include(ExternalProject)
 
diff --git a/cmake/Modules/Tools.cmake b/cmake/Modules/Tools.cmake
index 250d8d93422..6a20c0ba928 100644
--- a/cmake/Modules/Tools.cmake
+++ b/cmake/Modules/Tools.cmake
@@ -78,10 +78,9 @@ if(BUILD_LAMMPS_GUI)
   # packaging support for LAMMPS-GUI when compiled with LAMMPS
   option(BUILD_WHAM "Download and compile WHAM executable from Grossfield Lab" YES)
   if(BUILD_WHAM)
-    set(WHAM_URL "https://download.lammps.org/thirdparty/wham-release-2.1.1.tar.gz" CACHE STRING "URL for WHAM tarball")
-    set(WHAM_SHA256 "3c02fb854bf17f6d4bd2aafedcf3e1996cd3384d998e368be03a59b06d39f8d4" CACHE STRING "SHA256 checksum of WHAM tarball")
-    mark_as_advanced(WHAM_URL)
-    mark_as_advanced(WHAM_SHA256)
+    SetDownloadSettings(WHAM "WHAM"
+      "https://download.lammps.org/thirdparty/wham-release-2.1.1.tar.gz"
+      "3c02fb854bf17f6d4bd2aafedcf3e1996cd3384d998e368be03a59b06d39f8d4")
 
     get_filename_component(archive ${WHAM_URL} NAME)
     file(MAKE_DIRECTORY ${CMAKE_BINARY_DIR}/_deps/src)
@@ -93,7 +92,7 @@ if(BUILD_LAMMPS_GUI)
       file(DOWNLOAD ${WHAM_URL} ${CMAKE_BINARY_DIR}/_deps/${archive} STATUS DL_STATUS SHOW_PROGRESS)
       file(SHA256 ${CMAKE_BINARY_DIR}/_deps/${archive} DL_SHA256)
       if((NOT DL_STATUS EQUAL 0) OR (NOT "${DL_SHA256}" STREQUAL "${WHAM_SHA256}"))
-        message(ERROR "Download of WHAM sources from ${WHAM_URL} failed")
+        message(ERROR ": Download of WHAM sources from ${WHAM_URL} failed")
       endif()
     else()
       message(STATUS "Using already downloaded archive ${CMAKE_BINARY_DIR}/_deps/${archive}")
@@ -106,7 +105,7 @@ if(BUILD_LAMMPS_GUI)
     if(PATCH_FOUND)
       message(STATUS "Apply patch to customize WHAM using ${Patch_EXECUTABLE}")
       execute_process(
-        COMMAND ${Patch_EXECUTABLE} -p1 -i ${CMAKE_SOURCE_DIR}/cmake/packaging/update-wham-2.1.0.patch
+        COMMAND ${Patch_EXECUTABLE} -p1 -i ${LAMMPS_PACKAGING_DIR}/update-wham-2.1.0.patch
         WORKING_DIRECTORY ${CMAKE_BINARY_DIR}/_deps/src/wham/
       )
     endif()
@@ -132,7 +131,7 @@ if(BUILD_LAMMPS_GUI)
       COMMAND ${FLATPAK_BUILDER} --force-clean --verbose --repo=${CMAKE_CURRENT_BINARY_DIR}/flatpak-repo
                                --install-deps-from=flathub --state-dir=${CMAKE_CURRENT_BINARY_DIR}
                                --user --ccache --default-branch=${LAMMPS_RELEASE}
-                               flatpak-build ${LAMMPS_DIR}/cmake/packaging/org.lammps.lammps-gui.yml
+                               flatpak-build ${LAMMPS_PACKAGING_DIR}/org.lammps.lammps-gui.yml
       COMMAND ${FLATPAK_COMMAND} build-bundle --runtime-repo=https://flathub.org/repo/flathub.flatpakrepo --verbose
                                ${CMAKE_CURRENT_BINARY_DIR}/flatpak-repo
                                ${FLATPAK_BUNDLE} org.lammps.lammps-gui ${LAMMPS_RELEASE}
@@ -166,10 +165,10 @@ if(BUILD_LAMMPS_GUI)
         COMMAND ${CMAKE_COMMAND} -E copy_if_different ${CMAKE_BINARY_DIR}/phana ${APP_CONTENTS}/bin/
         COMMAND ${CMAKE_COMMAND} -E create_symlink ../MacOS/lammps-gui ${APP_CONTENTS}/bin/lammps-gui
         COMMAND ${CMAKE_COMMAND} -E make_directory ${APP_CONTENTS}/Resources
-        COMMAND ${CMAKE_COMMAND} -E copy_if_different ${LAMMPS_DIR}/cmake/packaging/README.macos ${APP_CONTENTS}/Resources/README.txt
-        COMMAND ${CMAKE_COMMAND} -E copy_if_different ${LAMMPS_DIR}/cmake/packaging/lammps.icns ${APP_CONTENTS}/Resources
-        COMMAND ${CMAKE_COMMAND} -E copy_if_different ${LAMMPS_DIR}/cmake/packaging/lammps-gui.icns ${APP_CONTENTS}/Resources
-        COMMAND ${CMAKE_COMMAND} -E copy_if_different ${LAMMPS_DIR}/cmake/packaging/LAMMPS_DMG_Background.png ${APP_CONTENTS}/Resources
+        COMMAND ${CMAKE_COMMAND} -E copy_if_different ${LAMMPS_PACKAGING_DIR}/README.macos ${APP_CONTENTS}/Resources/README.txt
+        COMMAND ${CMAKE_COMMAND} -E copy_if_different ${LAMMPS_PACKAGING_DIR}/lammps.icns ${APP_CONTENTS}/Resources
+        COMMAND ${CMAKE_COMMAND} -E copy_if_different ${LAMMPS_PACKAGING_DIR}/lammps-gui.icns ${APP_CONTENTS}/Resources
+        COMMAND ${CMAKE_COMMAND} -E copy_if_different ${LAMMPS_PACKAGING_DIR}/LAMMPS_DMG_Background.png ${APP_CONTENTS}/Resources
         COMMAND ${CMAKE_COMMAND} -E make_directory ${APP_CONTENTS}/share/lammps
         COMMAND ${CMAKE_COMMAND} -E make_directory ${APP_CONTENTS}/share/lammps/man/man1
         COMMAND ${CMAKE_COMMAND} -E copy_directory ${LAMMPS_DIR}/potentials ${APP_CONTENTS}/share/lammps/potentials
@@ -203,7 +202,7 @@ if(BUILD_LAMMPS_GUI)
       set(FFMPEG_TARGET copy-ffmpeg)
     endif()
     add_custom_target(dmg
-      COMMAND ${LAMMPS_DIR}/cmake/packaging/build_macos_dmg.sh ${LAMMPS_RELEASE} ${CMAKE_BINARY_DIR}/lammps-gui_build-prefix/bin/lammps-gui.app
+      COMMAND ${LAMMPS_PACKAGING_DIR}/build_macos_dmg.sh ${LAMMPS_RELEASE} ${CMAKE_BINARY_DIR}/lammps-gui_build-prefix/bin/lammps-gui.app
       DEPENDS complete-bundle ${WHAM_TARGET} ${FFMPEG_TARGET}
       COMMENT "Create Drag-n-Drop installer disk image from app bundle"
       BYPRODUCT LAMMPS-macOS-multiarch-GUI-${LAMMPS_RELEASE}.dmg
@@ -235,7 +234,7 @@ if(BUILD_LAMMPS_GUI)
     endif()
     install(FILES $<TARGET_RUNTIME_DLLS:lmp> TYPE BIN)
     add_custom_target(zip
-      COMMAND sh -vx ${LAMMPS_DIR}/cmake/packaging/build_windows_cross_zip.sh ${CMAKE_INSTALL_PREFIX} ${LAMMPS_RELEASE}
+      COMMAND sh -vx ${LAMMPS_PACKAGING_DIR}/build_windows_cross_zip.sh ${CMAKE_INSTALL_PREFIX} ${LAMMPS_RELEASE}
       DEPENDS lmp lammps-gui_build ${WHAM_EXE}
       COMMENT "Create zip file with windows binaries"
       BYPRODUCT LAMMPS-Win10-amd64-${LAMMPS_VERSION}.zip
@@ -275,7 +274,7 @@ if(BUILD_LAMMPS_GUI)
 
     if(USE_INTERNAL_LINALG AND (NOT DOWNLOAD_POTENTIALS))
       add_custom_target(tgz
-        COMMAND ${LAMMPS_DIR}/cmake/packaging/build_linux_tgz.sh ${LAMMPS_RELEASE}
+        COMMAND ${LAMMPS_PACKAGING_DIR}/build_linux_tgz.sh ${LAMMPS_RELEASE}
         DEPENDS lmp tools lammps-gui_build ${WHAM_EXE}
         COMMENT "Create compressed tar file of LAMMPS-GUI with dependent libraries and wrapper"
         BYPRODUCT LAMMPS-Linux-x86_64-GUI-${LAMMPS_RELEASE}.tar.gz
diff --git a/cmake/packaging/build_linux_tgz.sh b/cmake/packaging/build_linux_tgz.sh
index f79ceaa35fb..d9f992956cf 100755
--- a/cmake/packaging/build_linux_tgz.sh
+++ b/cmake/packaging/build_linux_tgz.sh
@@ -30,7 +30,8 @@ do \
     chmod +x ${DESTDIR}/lib/${dep}
 done
 
-echo "Remove libc, gcc, and X11 related shared libs"
+echo "Remove libc, gcc, and X11 related shared libs, also lib64 folder, if it exists"
+rm -rf ${DESTDIR}/lib64
 rm -f ${DESTDIR}/lib/ld*.so ${DESTDIR}/lib/ld*.so.[0-9]
 rm -f ${DESTDIR}/lib/lib{c,dl,rt,m,pthread}.so.?
 rm -f ${DESTDIR}/lib/lib{c,dl,rt,m,pthread}-[0-9].[0-9]*.so
diff --git a/cmake/patches/mbx-1.4.0-openmp.patch b/cmake/patches/mbx-1.4.0-openmp.patch
new file mode 100644
index 00000000000..207dda89ce7
--- /dev/null
+++ b/cmake/patches/mbx-1.4.0-openmp.patch
@@ -0,0 +1,87 @@
+diff -ru a/src/bblock/system.cpp b/src/bblock/system.cpp
+--- a/src/bblock/system.cpp	2026-09-02 19:10:06.811071029 -0400
++++ b/src/bblock/system.cpp	2026-09-02 20:15:10.624198316 -0400
+@@ -2304,6 +2304,8 @@
+ #pragma omp parallel shared(monomers_pool_index) reduction(+: e1b)
+         {
+             size_t rank = omp_get_thread_num();
++#else
++            size_t rank = 0;
+ #endif  // _OPENMP
+ 
+             // while (istart < mon_type_count_[k].second) {
+diff -ru a/src/potential/electrostatics/electrostatics.cpp b/src/potential/electrostatics/electrostatics.cpp
+--- a/src/potential/electrostatics/electrostatics.cpp	2026-09-02 19:10:06.876073484 -0400
++++ b/src/potential/electrostatics/electrostatics.cpp	2026-09-02 20:15:10.647648472 -0400
+@@ -1634,7 +1634,11 @@
+                     if (!use_ghost) include_monomer = true;
+                     if (use_ghost && islocal_all_[fi_mon + m]) include_monomer = true;
+ 
++#ifdef _OPENMP
+                     int rank = omp_get_thread_num();
++#else
++                    int rank = 0;
++#endif
+ 
+                     if (include_monomer) {
+                         field_pool[rank]->CalcPermanentElecField(
+@@ -2204,7 +2208,11 @@
+                     double ez = 0.0;
+                     double phi1 = 0.0;
+ 
++#ifdef _OPENMP
+                     int rank = omp_get_thread_num();
++#else
++                    int rank = 0;
++#endif
+                     
+                     field_pool[rank]->CalcPermanentElecField(
+                         xyz_all_.data() + fi_crd, xyz_all_.data() + fi_crd, chg_all_.data() + fi_sites,
+@@ -5906,7 +5914,11 @@
+                         double ey = 0.0;
+                         double ez = 0.0;
+ 
++#ifdef _OPENMP
+                         int rank = omp_get_thread_num();
++#else
++                        int rank = 0;
++#endif
+ 
+                         field_pool[rank]->CalcDipoleElecField(xyz_.data() + fi_crd, xyz_.data() + fi_crd, in_ptr + fi_crd,
+                                                     in_ptr + fi_crd, m, m, m + 1, nmon, nmon, i, j, Asqsqi, thread_aDD,
+@@ -7433,7 +7445,11 @@
+                     double ey = 0.0;
+                     double ez = 0.0;
+ 
++#ifdef _OPENMP
+                     int rank = omp_get_thread_num();
++#else
++                    int rank = 0;
++#endif
+                     
+                     field_pool[rank]->CalcDipoleElecField(xyz_.data() + fi_crd, xyz_.data() + fi_crd, in_ptr + fi_crd,
+                                                 in_ptr + fi_crd, m, m, m + 1, nmon, nmon, i, j, Asqsqi, thread_aDD,
+@@ -8230,7 +8246,11 @@
+                     if (!use_ghost) include_monomer = true;
+                     if (use_ghost && islocal_all_[fi_mon + m]) include_monomer = true;
+ 
++#ifdef _OPENMP
+                     int rank = omp_get_thread_num();
++#else
++                    int rank = 0;
++#endif
+ 
+                     if (include_monomer) {
+                         field_pool[rank]->CalcElecFieldGrads(
+@@ -9136,7 +9156,11 @@
+                     double ez = 0.0;
+                     double phi1 = 0.0;
+ 
++#ifdef _OPENMP
+                     int rank = omp_get_thread_num();
++#else
++                    int rank = 0;
++#endif
+ 
+                     field_pool[rank]->CalcElecFieldGrads(
+                         xyz_all_.data() + fi_crd, xyz_all_.data() + fi_crd, chg_all_.data() + fi_sites,
diff --git a/cmake/presets/kokkos-packages.cmake b/cmake/presets/kokkos-packages.cmake
index e70218423fa..9804b414371 100644
--- a/cmake/presets/kokkos-packages.cmake
+++ b/cmake/presets/kokkos-packages.cmake
@@ -15,10 +15,12 @@
 
 set(ALL_PACKAGES
   ASPHERE
+  BROWNIAN
   CG-SPICA
   CLASS2
   COLLOID
   COLVARS
+  CORESHELL
   DIPOLE
   DPD-BASIC
   DPD-REACT
@@ -26,6 +28,7 @@ set(ALL_PACKAGES
   EXTRA-FIX
   EXTRA-MOLECULE
   EXTRA-PAIR
+  FEP
   GRANULAR
   INTERLAYER
   KSPACE
@@ -40,6 +43,7 @@ set(ALL_PACKAGES
   PHONON
   REAXFF
   RIGID
+  SHOCK
   SPIN
   YAFF)
 
diff --git a/doc/Makefile b/doc/Makefile
index 3dc8be25ae3..99eea351ebb 100644
--- a/doc/Makefile
+++ b/doc/Makefile
@@ -10,7 +10,6 @@ endif
 BUILDDIR       = ${CURDIR}
 RSTDIR         = $(BUILDDIR)/src
 VENV           = $(BUILDDIR)/docenv
-ANCHORCHECK    = $(VENV)/bin/rst_anchor_check
 SPHINXCONFIG   = $(BUILDDIR)/utils/sphinx-config
 MATHJAX        = $(SPHINXCONFIG)/_static/mathjax
 MATHJAXTAG     = 4.1.3
@@ -102,7 +101,7 @@ $(SPHINXCONFIG)/conf.py: $(SPHINXCONFIG)/conf.py.in
 globbed-tocs:
 	$(PYTHON) $(BUILDDIR)/utils/make-globbed-tocs.py -d $(RSTDIR)
 
-html: xmlgen globbed-tocs $(VENV) $(SPHINXCONFIG)/conf.py $(ANCHORCHECK) $(MATHJAX)
+html: xmlgen globbed-tocs $(VENV) $(SPHINXCONFIG)/conf.py $(MATHJAX)
 	@if [ "$(HAS_BASH)" == "NO" ] ; then echo "bash was not found at $(OSHELL)! Please use: $(MAKE) SHELL=/path/to/bash" 1>&2; exit 1; fi
 	@if [ "$(WEB_SEARCH)" == "YES" ] ; then \
 		cp -v utils/sphinx-config/_themes/lammps_theme/google_search.html \
@@ -118,7 +117,7 @@ html: xmlgen globbed-tocs $(VENV) $(SPHINXCONFIG)/conf.py $(ANCHORCHECK) $(MATHJ
 		ln -sf Manual.html html/index.html;\
 		rm -f $(BUILDDIR)/doxygen/xml/run.stamp;\
 		echo "############################################" ; env PYTHONWARNINGS= PYTHONDONTWRITEBYTECODE=1 \
-		rst_anchor_check src/*.rst ;\
+		$(PYTHON) $(BUILDDIR)/utils/rst_anchor_check.py src/*.rst ;\
 		$(PYTHON) $(BUILDDIR)/utils/check-packages.py -s ../src -d src ;\
 		env LC_ALL=C grep -n '[^ -~]' $(RSTDIR)/*.rst ;\
 		env LC_ALL=C grep -n ' :[a-z]\+`' $(RSTDIR)/*.rst ;\
@@ -160,12 +159,16 @@ fasthtml/%.html: $(RSTDIR)/%.rst
 # discard it) and produce different doctrees (e.g. from the sphinx-tabs hack
 # for non-html builders), so sharing $(BUILDDIR)/doctrees would re-read all
 # sources on every run instead of only changed files.
+# the GIT_CONFIG_* override disables log.showsignature for the contributor name
+# scan of sphinxcontrib-spelling, which runs "git log" over the full history:
+# verifying the signature of every signed commit would take minutes.
 spelling: xmlgen globbed-tocs $(SPHINXCONFIG)/conf.py $(VENV) $(SPHINXCONFIG)/false_positives.txt
 	@if [ "$(HAS_BASH)" == "NO" ] ; then echo "bash was not found at $(OSHELL)! Please use: $(MAKE) SHELL=/path/to/bash" 1>&2; exit 1; fi
 	@rm -rf $(BUILDDIR)/spelling
 	@(\
 		. $(VENV)/bin/activate ; \
 		cp $(SPHINXCONFIG)/false_positives.txt $(RSTDIR)/;  env PYTHONWARNINGS= PYTHONDONTWRITEBYTECODE=1 \
+		GIT_CONFIG_COUNT=1 GIT_CONFIG_KEY_0=log.showsignature GIT_CONFIG_VALUE_0=false \
 		sphinx-build $(SPHINXEXTRA) -b spelling -c $(SPHINXCONFIG) -d $(BUILDDIR)/doctrees-spelling $(RSTDIR) spelling ;\
 		rm -f $(BUILDDIR)/doxygen/xml/run.stamp;\
 		deactivate ;\
@@ -183,7 +186,7 @@ link_check: xmlgen globbed-tocs $(SPHINXCONFIG)/conf.py $(VENV) $(SPHINXCONFIG)/
 	)
 	@echo "Link check finished."
 
-epub: xmlgen globbed-tocs $(VENV) $(SPHINXCONFIG)/conf.py $(ANCHORCHECK)
+epub: xmlgen globbed-tocs $(VENV) $(SPHINXCONFIG)/conf.py
 	@if [ "$(HAS_BASH)" == "NO" ] ; then echo "bash was not found at $(OSHELL)! Please use: $(MAKE) SHELL=/path/to/bash" 1>&2; exit 1; fi
 	@$(MAKE) $(MFLAGS) -C graphviz all
 	@mkdir -p epub/JPG
@@ -204,7 +207,7 @@ mobi: epub
 	@ebook-convert LAMMPS.epub LAMMPS.mobi
 	@echo "Conversion finished. The MOBI manual file is created."
 
-pdf: xmlgen globbed-tocs $(VENV) $(SPHINXCONFIG)/conf.py $(ANCHORCHECK)
+pdf: xmlgen globbed-tocs $(VENV) $(SPHINXCONFIG)/conf.py
 	@if [ "$(HAS_BASH)" == "NO" ] ; then echo "bash was not found at $(OSHELL)! Please use: $(MAKE) SHELL=/path/to/bash" 1>&2; exit 1; fi
 	@$(MAKE) $(MFLAGS) -C graphviz all
 	@if [ "$(HAS_PDFLATEX)" == "NO" ] ; then echo "PDFLaTeX or latexmk were not found! Please check README for further instructions" 1>&2; exit 1; fi
@@ -213,7 +216,7 @@ pdf: xmlgen globbed-tocs $(VENV) $(SPHINXCONFIG)/conf.py $(ANCHORCHECK)
 		sphinx-build -E $(SPHINXEXTRA) -b latex -c $(SPHINXCONFIG) -d $(BUILDDIR)/doctrees $(RSTDIR) latex ;\
 		rm -f $(BUILDDIR)/doxygen/xml/run.stamp;\
 		echo "############################################" ; env PYTHONWARNINGS= PYTHONDONTWRITEBYTECODE=1 \
-		rst_anchor_check src/*.rst ;\
+		$(PYTHON) utils/rst_anchor_check.py src/*.rst ;\
 		$(PYTHON) utils/check-packages.py -s ../src -d src ;\
 		env LC_ALL=C grep -n '[^ -~]' $(RSTDIR)/*.rst ;\
 		env LC_ALL=C grep -n ' :[a-z]\+`' $(RSTDIR)/*.rst ;\
@@ -245,12 +248,9 @@ pdf: xmlgen globbed-tocs $(VENV) $(SPHINXCONFIG)/conf.py $(ANCHORCHECK)
 
 check : anchor_check style_check package_check char_check role_check
 
-anchor_check : $(ANCHORCHECK)
-	@(\
-		. $(VENV)/bin/activate ; env PYTHONWARNINGS= PYTHONDONTWRITEBYTECODE=1 \
-		rst_anchor_check src/*.rst ;\
-		deactivate ;\
-	)
+anchor_check :
+	@( env PYTHONWARNINGS= PYTHONDONTWRITEBYTECODE=1 \
+		$(PYTHON) utils/rst_anchor_check.py src/*.rst )
 
 style_check : $(VENV)
 	@(\
@@ -318,10 +318,3 @@ $(VENV):
 $(MATHJAX):
 	@git clone -b $(MATHJAXTAG) -c advice.detachedHead=0 --depth 1 https://github.com/mathjax/MathJax.git $@
 	@test -e es5 || ln -sf . es5
-
-$(ANCHORCHECK): $(VENV)
-	@( \
-		. $(VENV)/bin/activate; env PYTHONWARNINGS= PYTHONDONTWRITEBYTECODE=1 \
-		pip $(PIP_OPTIONS) install -e utils/converters;\
-		deactivate;\
-	)
diff --git a/doc/documentation_conventions.md b/doc/documentation_conventions.md
index e02b0c77a33..64f56ae44cc 100644
--- a/doc/documentation_conventions.md
+++ b/doc/documentation_conventions.md
@@ -1,10 +1,10 @@
 # Outline of LAMMPS documentation file conventions
 
-This purpose of this document is to provide a point of reference
+The purpose of this document is to provide a point of reference
 for LAMMPS developers and contributors as to what conventions
 should be used to structure and format files in the LAMMPS manual.
 
-Last change: 2022-12-30
+Last change: 2026-08-29
 
 ## File format and tools
 
@@ -12,9 +12,9 @@ In fall 2019, the LAMMPS documentation file format has changed from a
 home grown markup designed to generate HTML format files only, to
 [reStructuredText](https://docutils.sourceforge.io/rst.html>).  For a
 transition period all files in the old .txt format were transparently
-converted to .rst and then processed.  The `txt2rst tool` is still
-included in the distribution to obtain an initial .rst file for legacy
-integration into the manual.  Since that transition to reStructured
+converted to .rst with the `txt2rst` tool and then processed; that
+converter code has since been removed from the distribution.  Since
+that transition to reStructured
 text, many of the artifacts of the translation have been removed though,
 and parts of the documentation refactored and expanded to take advantage
 of the capabilities reStructuredText and associated tools.  The
diff --git a/doc/lammps.1 b/doc/lammps.1
index 7a1e091bbe1..8730967f92d 100644
--- a/doc/lammps.1
+++ b/doc/lammps.1
@@ -1,7 +1,7 @@
-.TH LAMMPS "1" "4 July 2026" "2026-07-04"
+.TH LAMMPS "1" "2 September 2026" "2026-09-02"
 .SH NAME
 .B LAMMPS
-\- Molecular Dynamics Simulator.  Version 4 July 2026
+\- Molecular Dynamics Simulator.  Version 2 September 2026
 
 .SH SYNOPSIS
 .B lmp
@@ -311,7 +311,7 @@ the chapter on errors in the
 manual gives some additional information about error messages, if possible.
 
 .SH COPYRIGHT
-© 2003--2025 Sandia Corporation
+© 2003--2026 Sandia Corporation
 
 This package is free software; you can redistribute it and/or modify
 it under the terms of the GNU General Public License version 2 as
diff --git a/doc/src/Bibliography.rst b/doc/src/Bibliography.rst
index 4aa5f70273a..8893940720a 100644
--- a/doc/src/Bibliography.rst
+++ b/doc/src/Bibliography.rst
@@ -1498,9 +1498,6 @@ Bibliography
 **(Sanyal2)**
    Sanyal and Shell, Journal of Physical Chemistry B, 122 (21), 5678-5693.
 
-**(Saomoto et al., 2023)**
-   H. Saomoto, N. Kikkawa, S. Moriguchi, Y. Nakata, et al., Round robin test on angle of repose: DEM simulation results collected from 16 groups around the world, Soils and Foundations, 63, 101272 (2023), https://doi.org/10.1016/j.sandf.2023.101272
-
 **(Scalfi)**
    Scalfi *et al.*, J. Chem. Phys., 153, 174704 (2020).
 
@@ -1849,12 +1846,12 @@ Bibliography
 **(Wang4)**
    Wang, Van Hove, Ross, Baskes, J. Chem. Phys., 121, 5410 (2004).
 
-**(Wang5)**
-   J.\  Wang, and A. Rockett, Phys. Rev. B, 43, 12571 (1991).
-
 **(Wang2020)**
    X. Wang, S. Ramirez-Hinestrosa, J. Dobnikar, and D. Frenkel, Phys. Chem. Chem. Phys. 22, 10624 (2020).
 
+**(Wang5)**
+   J.\  Wang, and A. Rockett, Phys. Rev. B, 43, 12571 (1991).
+
 **(Wang and Mora)**
    Wang and Mora, Advances in Geocomputing, 119, p 183-228 (2009).
 
@@ -1882,6 +1879,12 @@ Bibliography
 **(Wennberg)**
    Wennberg, Murtola, Hess, Lindahl, J Chem Theory Comput, 9, 3527 (2013).
 
+**(Whitlock2022)**
+   Whitlock, Morales, Bosilca, Bouteiller, Nicolae, Teranishi, Giem, and Sarkar, Proceedings of the IEEE International Conference on Cluster Computing (CLUSTER), (2022). https://doi.org/10.1109/CLUSTER51413.2022.00052
+
+**(Whitlock2024)**
+   Whitlock, PhD dissertation, Georgia Institute of Technology (2024). https://hdl.handle.net/1853/77831
+
 **(Wicaksono1)**
    Wicaksono, Sinclair, Militzer, Computational Materials Science, 117, 397-405 (2016).
 
diff --git a/doc/src/Build_extras.rst b/doc/src/Build_extras.rst
index 75d90596cd1..0804dd80cc9 100644
--- a/doc/src/Build_extras.rst
+++ b/doc/src/Build_extras.rst
@@ -118,7 +118,7 @@ versions use an incompatible API and thus LAMMPS will fail to compile.
 FENIX package
 -------------
 
-.. versionadded:: TBD
+.. versionadded:: 2Sep2026
 
 To build with this package you must have the `Fenix library
 <https://github.com/sandialabs/fenix>` available on your system. The Fenix
@@ -695,18 +695,6 @@ They must be specified in uppercase.
    *  - RISCV_U74MC
       - HOST
       - U74MC (RISC-V) CPUs
-   *  - KEPLER30
-      - GPU
-      - NVIDIA Kepler generation CC 3.0
-   *  - KEPLER32
-      - GPU
-      - NVIDIA Kepler generation CC 3.2
-   *  - KEPLER35
-      - GPU
-      - NVIDIA Kepler generation CC 3.5
-   *  - KEPLER37
-      - GPU
-      - NVIDIA Kepler generation CC 3.7
    *  - MAXWELL50
       - GPU
       - NVIDIA Maxwell generation CC 5.0
@@ -785,9 +773,21 @@ They must be specified in uppercase.
    *  - AMD_GFX1100
       - GPU
       - AMD GPU RX7900XTX
+   *  - AMD_GFX1101
+      - GPU
+      - AMD GPU RX7800XT/RX7700XT
    *  - AMD_GFX1103
       - GPU
       - AMD APU Phoenix
+   *  - AMD_GFX1151
+      - GPU
+      - AMD APU Strix Halo
+   *  - AMD_GFX1152
+      - GPU
+      - AMD GPU Radeon 860M
+   *  - AMD_GFX1201
+      - GPU
+      - AMD GPU RX9070XT
    *  - INTEL_GEN
       - GPU
       - SPIR64-based devices, e.g. Intel GPUs, using JIT
@@ -813,7 +813,7 @@ They must be specified in uppercase.
       - GPU
       - Intel GPU DG2
 
-This list was last updated for version 5.1.0 of the Kokkos library.
+This list was last updated for version 5.2.1 of the Kokkos library.
 
 .. tabs::
 
@@ -936,11 +936,21 @@ runtime bounds checking on Kokkos data structures.  As to be expected,
 enabling this option will negatively impact the performance and thus is
 only recommended when developing a Kokkos-enabled style in LAMMPS.
 
-The CMake option ``-DKokkos_ENABLE_CUDA_UVM=on`` enables the use of CUDA
-"Unified Virtual Memory" (UVM) in Kokkos.  UVM allows to transparently
-use RAM on the host to supplement the memory used on the GPU (with some
-performance penalty) and thus enables running larger problems that would
-otherwise not fit into the RAM on the GPU.
+.. versionchanged:: 2Sep2026
+
+The CMake option ``-D Kokkos_ENABLE_IMPL_CUDA_UNIFIED_MEMORY=on`` makes
+Kokkos allocate all GPU memory as CUDA managed memory, which the host can
+read and write directly.  This allows a simulation to use RAM on the host
+to supplement the memory on the GPU (with some performance penalty), so
+that larger problems can be run than would otherwise fit on the GPU, and
+it allows host code to access GPU data directly, which is useful when
+developing or debugging a Kokkos-enabled style.  It requires CUDA 12.2 or
+later and a GPU with support for concurrent managed access, which is any
+NVIDIA GPU since the Pascal generation running under Linux.  Kokkos
+classifies this as an internal option that may change in a future
+release.  It replaces the option ``-D Kokkos_ENABLE_CUDA_UVM=on``, which
+Kokkos no longer supports; configuring with that option now stops with
+an error.
 
 .. versionadded:: 10Sep2025
 
@@ -1265,8 +1275,8 @@ module included in the LAMMPS source distribution.
       .. code-block:: bash
 
          -D PKG_COLVARS=yes          # enable the package itself
-         -D COLVARS_LEPTON=yes       # use the Lepton library for custom expression (on by defaul)
-         -D COLVARS_DEBUG=no         # eneable debugging message (verbose, off by default)
+         -D COLVARS_LEPTON=yes       # use the Lepton library for custom expression (on by default)
+         -D COLVARS_DEBUG=no         # enable debugging message (verbose, off by default)
 
    .. tab:: Traditional make
 
@@ -1348,6 +1358,8 @@ then load this plugin at runtime with the :doc:`plugin command
       ``MBXLIB_SHA256`` variable to the corresponding checksum
       (e.g. computed with ``sha256sum``) if you provide a different
       library version than what is downloaded automatically.
+      Both settings are cached and thus retained in the build folder
+      (see :ref:`this explanation <err0039>` for details).
 
 
    .. tab:: Traditional make
@@ -1390,6 +1402,8 @@ folder and then load this plugin at runtime with the :doc:`plugin command <plugi
       ``PACELIB_SHA256`` variable to the corresponding checksum
       (e.g. computed with ``sha256sum``) if you provide a different
       library version than what is downloaded automatically.
+      Both settings are cached and thus retained in the build folder
+      (see :ref:`this explanation <err0039>` for details).
 
    .. tab:: Traditional make
 
diff --git a/doc/src/Commands_bond.rst b/doc/src/Commands_bond.rst
index 3811d906bca..13662ba66a3 100644
--- a/doc/src/Commands_bond.rst
+++ b/doc/src/Commands_bond.rst
@@ -50,7 +50,7 @@ parenthesis: g = GPU, i = INTEL, k = KOKKOS, o = OPENMP, t = OPT.
    * :doc:`quartic/exp (k) <bond_quartic_exp>`
    * :doc:`rheo/shell <bond_rheo_shell>`
    * :doc:`special <bond_special>`
-   * :doc:`table (o) <bond_table>`
+   * :doc:`table (ko) <bond_table>`
 
 .. _angle:
 
@@ -100,7 +100,7 @@ OPT.
    * :doc:`mwlc (ko) <angle_mwlc>`
    * :doc:`quartic (ko) <angle_quartic>`
    * :doc:`spica (ko) <angle_spica>`
-   * :doc:`table (o) <angle_table>`
+   * :doc:`table (ko) <angle_table>`
 
 .. _dihedral:
 
@@ -140,8 +140,8 @@ OPT.
    * :doc:`opls (iko) <dihedral_opls>`
    * :doc:`quadratic (ko) <dihedral_quadratic>`
    * :doc:`spherical (ko) <dihedral_spherical>`
-   * :doc:`table (o) <dihedral_table>`
-   * :doc:`table/cut (o) <dihedral_table>`
+   * :doc:`table (ko) <dihedral_table>`
+   * :doc:`table/cut (ko) <dihedral_table>`
 
 .. _improper:
 
diff --git a/doc/src/Commands_compute.rst b/doc/src/Commands_compute.rst
index 196ce1c3e2f..b693ca91499 100644
--- a/doc/src/Commands_compute.rst
+++ b/doc/src/Commands_compute.rst
@@ -23,17 +23,17 @@ OPT.
    * :doc:`bond <compute_bond>`
    * :doc:`bond/local <compute_bond_local>`
    * :doc:`born/matrix <compute_born_matrix>`
-   * :doc:`centro/atom (o) <compute_centro_atom>`
+   * :doc:`centro/atom (ko) <compute_centro_atom>`
    * :doc:`centroid/stress/atom <compute_stress_atom>`
    * :doc:`chunk/atom <compute_chunk_atom>`
    * :doc:`chunk/spread/atom <compute_chunk_spread_atom>`
    * :doc:`cluster/atom <compute_cluster_atom>`
    * :doc:`cna/atom (o) <compute_cna_atom>`
    * :doc:`cnp/atom (o) <compute_cnp_atom>`
-   * :doc:`com <compute_com>`
+   * :doc:`com (k) <compute_com>`
    * :doc:`com/chunk <compute_com_chunk>`
-   * :doc:`composition/atom (k) <compute_composition_atom>`
-   * :doc:`contact/atom <compute_contact_atom>`
+   * :doc:`composition/atom (ko) <compute_composition_atom>`
+   * :doc:`contact/atom (o) <compute_contact_atom>`
    * :doc:`coord/atom (ko) <compute_coord_atom>`
    * :doc:`count/type <compute_count_type>`
    * :doc:`damage/atom <compute_damage_atom>`
@@ -50,21 +50,22 @@ OPT.
    * :doc:`edpd/temp/atom <compute_edpd_temp_atom>`
    * :doc:`efield/atom <compute_efield_atom>`
    * :doc:`efield/wolf/atom <compute_efield_wolf_atom>`
-   * :doc:`entropy/atom (o) <compute_entropy_atom>`
+   * :doc:`entropy/atom (ko) <compute_entropy_atom>`
    * :doc:`erotate/asphere (k) <compute_erotate_asphere>`
    * :doc:`erotate/rigid <compute_erotate_rigid>`
    * :doc:`erotate/sphere (k) <compute_erotate_sphere>`
-   * :doc:`erotate/sphere/atom (o) <compute_erotate_sphere_atom>`
+   * :doc:`erotate/sphere/atom (ko) <compute_erotate_sphere_atom>`
    * :doc:`event/displace <compute_event_displace>`
    * :doc:`fabric <compute_fabric>`
    * :doc:`fep <compute_fep>`
    * :doc:`fep/ta <compute_fep_ta>`
    * :doc:`force/tally <compute_tally>`
    * :doc:`fragment/atom <compute_cluster_atom>`
+   * :doc:`frenkel <compute_frenkel>`
    * :doc:`gaussian/grid/local (k) <compute_gaussian_grid_local>`
    * :doc:`global/atom <compute_global_atom>`
    * :doc:`group/group <compute_group_group>`
-   * :doc:`gyration <compute_gyration>`
+   * :doc:`gyration (k) <compute_gyration>`
    * :doc:`gyration/chunk <compute_gyration_chunk>`
    * :doc:`gyration/shape <compute_gyration_shape>`
    * :doc:`gyration/shape/chunk <compute_gyration_shape_chunk>`
@@ -72,14 +73,14 @@ OPT.
    * :doc:`heat/flux <compute_heat_flux>`
    * :doc:`heat/flux/tally <compute_tally>`
    * :doc:`heat/flux/virial/tally <compute_tally>`
-   * :doc:`hexorder/atom (o) <compute_hexorder_atom>`
+   * :doc:`hexorder/atom (ko) <compute_hexorder_atom>`
    * :doc:`hma <compute_hma>`
    * :doc:`improper <compute_improper>`
    * :doc:`improper/local <compute_improper_local>`
-   * :doc:`inertia <compute_inertia>`
+   * :doc:`inertia (k) <compute_inertia>`
    * :doc:`inertia/chunk <compute_inertia_chunk>`
-   * :doc:`ke <compute_ke>`
-   * :doc:`ke/atom (o) <compute_ke_atom>`
+   * :doc:`ke (k) <compute_ke>`
+   * :doc:`ke/atom (ko) <compute_ke_atom>`
    * :doc:`ke/atom/eff <compute_ke_atom_eff>`
    * :doc:`ke/eff <compute_ke_eff>`
    * :doc:`ke/rigid <compute_ke_rigid>`
@@ -171,10 +172,10 @@ OPT.
    * :doc:`temp/deform/eff <compute_temp_deform_eff>`
    * :doc:`temp/drude <compute_temp_drude>`
    * :doc:`temp/eff <compute_temp_eff>`
-   * :doc:`temp/partial <compute_temp_partial>`
-   * :doc:`temp/profile <compute_temp_profile>`
-   * :doc:`temp/ramp <compute_temp_ramp>`
-   * :doc:`temp/region <compute_temp_region>`
+   * :doc:`temp/partial (k) <compute_temp_partial>`
+   * :doc:`temp/profile (k) <compute_temp_profile>`
+   * :doc:`temp/ramp (k) <compute_temp_ramp>`
+   * :doc:`temp/region (k) <compute_temp_region>`
    * :doc:`temp/region/eff <compute_temp_region_eff>`
    * :doc:`temp/rotate <compute_temp_rotate>`
    * :doc:`temp/sphere (k) <compute_temp_sphere>`
diff --git a/doc/src/Commands_fix.rst b/doc/src/Commands_fix.rst
index dd4c18b7af6..b8621acde37 100644
--- a/doc/src/Commands_fix.rst
+++ b/doc/src/Commands_fix.rst
@@ -16,8 +16,8 @@ parenthesis: g = GPU, i = INTEL, k = KOKKOS, o = OPENMP, t = OPT.
    * :doc:`adapt/fep <fix_adapt_fep>`
    * :doc:`addforce (k) <fix_addforce>`
    * :doc:`add/heat <fix_add_heat>`
-   * :doc:`addtorque/atom <fix_addtorque_atom>`
-   * :doc:`addtorque/group <fix_addtorque_group>`
+   * :doc:`addtorque/atom (k) <fix_addtorque_atom>`
+   * :doc:`addtorque/group (k) <fix_addtorque_group>`
    * :doc:`alchemy <fix_alchemy>`
    * :doc:`align/self <fix_align_self>`
    * :doc:`amoeba/bitorsion <fix_amoeba_bitorsion>`
@@ -36,7 +36,7 @@ parenthesis: g = GPU, i = INTEL, k = KOKKOS, o = OPENMP, t = OPT.
    * :doc:`ave/time <fix_ave_time>`
    * :doc:`aveforce (k) <fix_aveforce>`
    * :doc:`balance <fix_balance>`
-   * :doc:`baoab <fix_baoab>`
+   * :doc:`baoab (k) <fix_baoab>`
    * :doc:`bocs <fix_bocs>`
    * :doc:`bond/break <fix_bond_break>`
    * :doc:`bond/create <fix_bond_create>`
@@ -44,14 +44,14 @@ parenthesis: g = GPU, i = INTEL, k = KOKKOS, o = OPENMP, t = OPT.
    * :doc:`bond/react <fix_bond_react>`
    * :doc:`bond/swap <fix_bond_swap>`
    * :doc:`box/relax <fix_box_relax>`
-   * :doc:`brownian <fix_brownian>`
+   * :doc:`brownian (k) <fix_brownian>`
    * :doc:`brownian/asphere <fix_brownian>`
    * :doc:`brownian/sphere <fix_brownian>`
    * :doc:`charge/regulation <fix_charge_regulation>`
    * :doc:`cmap (k) <fix_cmap>`
    * :doc:`colvars <fix_colvars>`
    * :doc:`controller <fix_controller>`
-   * :doc:`damping/cundall <fix_damping_cundall>`
+   * :doc:`damping/cundall (k) <fix_damping_cundall>`
    * :doc:`deform (k) <fix_deform>`
    * :doc:`deform/pressure <fix_deform_pressure>`
    * :doc:`deposit <fix_deposit>`
@@ -79,11 +79,11 @@ parenthesis: g = GPU, i = INTEL, k = KOKKOS, o = OPENMP, t = OPT.
    * :doc:`external (k) <fix_external>`
    * :doc:`ffl <fix_ffl>`
    * :doc:`filter/corotate <fix_filter_corotate>`
-   * :doc:`flow/gauss <fix_flow_gauss>`
+   * :doc:`flow/gauss (k) <fix_flow_gauss>`
    * :doc:`freeze (k) <fix_freeze>`
    * :doc:`gcmc <fix_gcmc>`
    * :doc:`gemc <fix_gemc>`
-   * :doc:`gjf <fix_gjf>`
+   * :doc:`gjf (k) <fix_gjf>`
    * :doc:`gld <fix_gld>`
    * :doc:`gle <fix_gle>`
    * :doc:`graphics/arrows <fix_graphics_arrows>`
@@ -96,8 +96,8 @@ parenthesis: g = GPU, i = INTEL, k = KOKKOS, o = OPENMP, t = OPT.
    * :doc:`graphics/replica <fix_graphics_replica>`
    * :doc:`gravity (ko) <fix_gravity>`
    * :doc:`grem <fix_grem>`
-   * :doc:`halt <fix_halt>`
-   * :doc:`heat <fix_heat>`
+   * :doc:`halt (k) <fix_halt>`
+   * :doc:`heat (k) <fix_heat>`
    * :doc:`heat/flow <fix_heat_flow>`
    * :doc:`hmc <fix_hmc>`
    * :doc:`hyper/global <fix_hyper_global>`
@@ -150,7 +150,7 @@ parenthesis: g = GPU, i = INTEL, k = KOKKOS, o = OPENMP, t = OPT.
    * :doc:`numdiff/virial <fix_numdiff_virial>`
    * :doc:`nve (giko) <fix_nve>`
    * :doc:`nve/asphere (gik) <fix_nve_asphere>`
-   * :doc:`nve/asphere/noforce <fix_nve_asphere_noforce>`
+   * :doc:`nve/asphere/noforce (k) <fix_nve_asphere_noforce>`
    * :doc:`nve/body <fix_nve_body>`
    * :doc:`nve/dot <fix_nve_dot>`
    * :doc:`nve/dotc/langevin <fix_nve_dotc_langevin>`
@@ -163,7 +163,7 @@ parenthesis: g = GPU, i = INTEL, k = KOKKOS, o = OPENMP, t = OPT.
    * :doc:`nve/bpm/sphere <fix_nve_bpm_sphere>`
    * :doc:`nve/spin <fix_nve_spin>`
    * :doc:`nve/tri <fix_nve_tri>`
-   * :doc:`nvk <fix_nvk>`
+   * :doc:`nvk (k) <fix_nvk>`
    * :doc:`nvt (giko) <fix_nh>`
    * :doc:`nvt/asphere (o) <fix_nvt_asphere>`
    * :doc:`nvt/body <fix_nvt_body>`
@@ -191,10 +191,10 @@ parenthesis: g = GPU, i = INTEL, k = KOKKOS, o = OPENMP, t = OPT.
    * :doc:`polarize/functional <fix_polarize>`
    * :doc:`pour <fix_pour>`
    * :doc:`precession/spin <fix_precession_spin>`
-   * :doc:`press/berendsen <fix_press_berendsen>`
-   * :doc:`press/langevin <fix_press_langevin>`
+   * :doc:`press/berendsen (k) <fix_press_berendsen>`
+   * :doc:`press/langevin (k) <fix_press_langevin>`
    * :doc:`print <fix_print>`
-   * :doc:`propel/self <fix_propel_self>`
+   * :doc:`propel/self (k) <fix_propel_self>`
    * :doc:`property/atom (k) <fix_property_atom>`
    * :doc:`python/invoke <fix_python_invoke>`
    * :doc:`python/move <fix_python_move>`
@@ -238,7 +238,7 @@ parenthesis: g = GPU, i = INTEL, k = KOKKOS, o = OPENMP, t = OPT.
    * :doc:`saed/vtk <fix_saed_vtk>`
    * :doc:`set <fix_set>`
    * :doc:`setforce (k) <fix_setforce>`
-   * :doc:`settorque/atom <fix_settorque_atom>`
+   * :doc:`settorque/atom (k) <fix_settorque_atom>`
    * :doc:`setforce/spin <fix_setforce>`
    * :doc:`sgcmc <fix_sgcmc>`
    * :doc:`shake (k) <fix_shake>`
@@ -254,24 +254,24 @@ parenthesis: g = GPU, i = INTEL, k = KOKKOS, o = OPENMP, t = OPT.
    * :doc:`sph/stationary <fix_sph_stationary>`
    * :doc:`spring (k) <fix_spring>`
    * :doc:`spring/chunk <fix_spring_chunk>`
-   * :doc:`spring/rg <fix_spring_rg>`
+   * :doc:`spring/rg (k) <fix_spring_rg>`
    * :doc:`spring/self (k) <fix_spring_self>`
    * :doc:`srd <fix_srd>`
-   * :doc:`store/force <fix_store_force>`
+   * :doc:`store/force (k) <fix_store_force>`
    * :doc:`store/state <fix_store_state>`
    * :doc:`surface/global <fix_surface_global>`
    * :doc:`surface/local <fix_surface_local>`
    * :doc:`tdpd/source <fix_dpd_source>`
    * :doc:`temp/berendsen (k) <fix_temp_berendsen>`
-   * :doc:`temp/csld <fix_temp_csvr>`
-   * :doc:`temp/csvr <fix_temp_csvr>`
+   * :doc:`temp/csld (k) <fix_temp_csvr>`
+   * :doc:`temp/csvr (k) <fix_temp_csvr>`
    * :doc:`temp/rescale (k) <fix_temp_rescale>`
    * :doc:`temp/rescale/eff <fix_temp_rescale_eff>`
    * :doc:`tfmc <fix_tfmc>`
    * :doc:`tgnpt/drude <fix_tgnh_drude>`
    * :doc:`tgnvt/drude <fix_tgnh_drude>`
    * :doc:`thermal/conductivity <fix_thermal_conductivity>`
-   * :doc:`ti/spring <fix_ti_spring>`
+   * :doc:`ti/spring (k) <fix_ti_spring>`
    * :doc:`tmd <fix_tmd>`
    * :doc:`ttm <fix_ttm>`
    * :doc:`ttm/cascade <fix_ttm>`
@@ -282,7 +282,7 @@ parenthesis: g = GPU, i = INTEL, k = KOKKOS, o = OPENMP, t = OPT.
    * :doc:`vector <fix_vector>`
    * :doc:`viscosity <fix_viscosity>`
    * :doc:`viscous (k) <fix_viscous>`
-   * :doc:`viscous/nonlinear <fix_viscous_nonlinear>`
+   * :doc:`viscous/nonlinear (k) <fix_viscous_nonlinear>`
    * :doc:`viscous/sphere (k) <fix_viscous_sphere>`
    * :doc:`wall/body/polygon <fix_wall_body_polygon>`
    * :doc:`wall/body/polyhedron <fix_wall_body_polyhedron>`
@@ -292,13 +292,13 @@ parenthesis: g = GPU, i = INTEL, k = KOKKOS, o = OPENMP, t = OPT.
    * :doc:`wall/gran (k) <fix_wall_gran>`
    * :doc:`wall/gran/region <fix_wall_gran_region>`
    * :doc:`wall/harmonic (k) <fix_wall>`
-   * :doc:`wall/harmonic/outside <fix_wall>`
+   * :doc:`wall/harmonic/outside (k) <fix_wall>`
    * :doc:`wall/lj1043 (k) <fix_wall>`
    * :doc:`wall/lj126 (k) <fix_wall>`
    * :doc:`wall/lj93 (k) <fix_wall>`
    * :doc:`wall/lepton <fix_wall>`
    * :doc:`wall/morse (k) <fix_wall>`
-   * :doc:`wall/piston <fix_wall_piston>`
+   * :doc:`wall/piston (k) <fix_wall_piston>`
    * :doc:`wall/reflect (k) <fix_wall_reflect>`
    * :doc:`wall/reflect/stochastic <fix_wall_reflect_stochastic>`
    * :doc:`wall/region (k) <fix_wall_region>`
diff --git a/doc/src/Commands_pair.rst b/doc/src/Commands_pair.rst
index f0067891184..379c9dea81e 100644
--- a/doc/src/Commands_pair.rst
+++ b/doc/src/Commands_pair.rst
@@ -12,12 +12,18 @@ parenthesis: g = GPU, i = INTEL, k = KOKKOS, o = OPENMP, t = OPT.
 
    * :doc:`none <pair_none>`
    * :doc:`zero <pair_zero>`
+   * :doc:`zero/coul <pair_zero>`
    * :doc:`hybrid (ko) <pair_hybrid>`
    * :doc:`hybrid/molecular (o) <pair_hybrid>`
    * :doc:`hybrid/overlay (ko) <pair_hybrid>`
    * :doc:`hybrid/scaled (ko) <pair_hybrid>`
    * :doc:`kim <pair_kim>`
+   * :doc:`lepton (o) <pair_lepton>`
+   * :doc:`lepton/coul (o) <pair_lepton>`
+   * :doc:`lepton/sphere (o) <pair_lepton>`
    * :doc:`list <pair_list>`
+   * :doc:`python <pair_python>`
+   * :doc:`table (gko) <pair_table>`
    * :doc:`tracker <pair_tracker>`
    *
    *
@@ -37,13 +43,13 @@ parenthesis: g = GPU, i = INTEL, k = KOKKOS, o = OPENMP, t = OPT.
    * :doc:`bondval/vec (k) <pair_bondval>`
    * :doc:`bop <pair_bop>`
    * :doc:`born (gko) <pair_born>`
-   * :doc:`born/coul/dsf (o) <pair_born>`
-   * :doc:`born/coul/dsf/cs (o) <pair_cs>`
+   * :doc:`born/coul/dsf (ko) <pair_born>`
+   * :doc:`born/coul/dsf/cs (ko) <pair_cs>`
    * :doc:`born/coul/long (gko) <pair_born>`
-   * :doc:`born/coul/long/cs (go) <pair_cs>`
+   * :doc:`born/coul/long/cs (gko) <pair_cs>`
    * :doc:`born/coul/msm (o) <pair_born>`
    * :doc:`born/coul/wolf (gko) <pair_born>`
-   * :doc:`born/coul/wolf/cs (go) <pair_cs>`
+   * :doc:`born/coul/wolf/cs (gko) <pair_cs>`
    * :doc:`born/gauss (ko) <pair_born_gauss>`
    * :doc:`bpm/peri <pair_bpm_peri>`
    * :doc:`bpm/spring <pair_bpm_spring>`
@@ -52,7 +58,7 @@ parenthesis: g = GPU, i = INTEL, k = KOKKOS, o = OPENMP, t = OPT.
    * :doc:`buck (giko) <pair_buck>`
    * :doc:`buck/coul/cut (giko) <pair_buck>`
    * :doc:`buck/coul/long (giko) <pair_buck>`
-   * :doc:`buck/coul/long/cs (o) <pair_cs>`
+   * :doc:`buck/coul/long/cs (ko) <pair_cs>`
    * :doc:`buck/coul/msm (o) <pair_buck>`
    * :doc:`buck/long/coul/long (o) <pair_buck_long>`
    * :doc:`buck/mdf (ko) <pair_mdf>`
@@ -66,7 +72,7 @@ parenthesis: g = GPU, i = INTEL, k = KOKKOS, o = OPENMP, t = OPT.
    * :doc:`coul/cut (gko) <pair_coul>`
    * :doc:`coul/cut/dielectric <pair_dielectric>`
    * :doc:`coul/cut/global (ko) <pair_coul>`
-   * :doc:`coul/cut/soft (o) <pair_fep_soft>`
+   * :doc:`coul/cut/soft (ko) <pair_fep_soft>`
    * :doc:`coul/cut/soft/gapsys (o) <pair_fep_soft>`
    * :doc:`coul/debye (gko) <pair_coul>`
    * :doc:`coul/diel (ko) <pair_coul_diel>`
@@ -74,17 +80,17 @@ parenthesis: g = GPU, i = INTEL, k = KOKKOS, o = OPENMP, t = OPT.
    * :doc:`coul/esp <pair_coul>`
    * :doc:`coul/exclude (o) <pair_coul>`
    * :doc:`coul/long (gko) <pair_coul>`
-   * :doc:`coul/long/cs (go) <pair_cs>`
+   * :doc:`coul/long/cs (gko) <pair_cs>`
    * :doc:`coul/long/dielectric <pair_dielectric>`
-   * :doc:`coul/long/soft (o) <pair_fep_soft>`
+   * :doc:`coul/long/soft (ko) <pair_fep_soft>`
    * :doc:`coul/msm (o) <pair_coul>`
-   * :doc:`coul/slater/cut (o) <pair_coul_slater>`
+   * :doc:`coul/slater/cut (ko) <pair_coul_slater>`
    * :doc:`coul/slater/long (gko) <pair_coul_slater>`
    * :doc:`coul/shield (ko) <pair_coul_shield>`
    * :doc:`coul/streitz (o) <pair_coul>`
    * :doc:`coul/tt <pair_coul_tt>`
    * :doc:`coul/wolf (ko) <pair_coul>`
-   * :doc:`coul/wolf/cs (o) <pair_cs>`
+   * :doc:`coul/wolf/cs (ko) <pair_cs>`
    * :doc:`dispersion/d3 <pair_dispersion_d3>`
    * :doc:`dpd (giko) <pair_dpd>`
    * :doc:`dpd/coul/slater/long (g) <pair_dpd_coul_slater_long>`
@@ -114,8 +120,8 @@ parenthesis: g = GPU, i = INTEL, k = KOKKOS, o = OPENMP, t = OPT.
    * :doc:`gauss (gko) <pair_gauss>`
    * :doc:`gauss/cut (ko) <pair_gauss>`
    * :doc:`gayberne (gio) <pair_gayberne>`
-   * :doc:`gran/hertz/history (o) <pair_gran>`
-   * :doc:`gran/hooke (o) <pair_gran>`
+   * :doc:`gran/hertz/history (ko) <pair_gran>`
+   * :doc:`gran/hooke (ko) <pair_gran>`
    * :doc:`gran/hooke/history (ko) <pair_gran>`
    * :doc:`granular <pair_granular>`
    * :doc:`granular/superellipsoid <pair_granular_superellipsoid>`
@@ -139,44 +145,41 @@ parenthesis: g = GPU, i = INTEL, k = KOKKOS, o = OPENMP, t = OPT.
    * :doc:`ldd <pair_ldd>`
    * :doc:`lebedeva/z <pair_lebedeva_z>`
    * :doc:`lennard/mdf (ko) <pair_mdf>`
-   * :doc:`lepton (o) <pair_lepton>`
-   * :doc:`lepton/coul (o) <pair_lepton>`
-   * :doc:`lepton/sphere (o) <pair_lepton>`
    * :doc:`line/lj (o) <pair_line_lj>`
    * :doc:`lj/charmm/coul/charmm (giko) <pair_charmm>`
    * :doc:`lj/charmm/coul/charmm/implicit (ko) <pair_charmm>`
    * :doc:`lj/charmm/coul/long (gikot) <pair_charmm>`
-   * :doc:`lj/charmm/coul/long/soft (o) <pair_fep_soft>`
+   * :doc:`lj/charmm/coul/long/soft (ko) <pair_fep_soft>`
    * :doc:`lj/charmm/coul/msm (o) <pair_charmm>`
-   * :doc:`lj/charmmfsw/coul/charmmfsh (o) <pair_charmm>`
+   * :doc:`lj/charmmfsw/coul/charmmfsh (ko) <pair_charmm>`
    * :doc:`lj/charmmfsw/coul/long (ko) <pair_charmm>`
    * :doc:`lj/class2 (gko) <pair_class2>`
    * :doc:`lj/class2/coul/cut (ko) <pair_class2>`
    * :doc:`lj/class2/coul/cut/soft (o) <pair_fep_soft>`
    * :doc:`lj/class2/coul/long (gko) <pair_class2>`
-   * :doc:`lj/class2/coul/long/cs (o) <pair_cs>`
+   * :doc:`lj/class2/coul/long/cs (ko) <pair_cs>`
    * :doc:`lj/class2/coul/long/soft (o) <pair_fep_soft>`
-   * :doc:`lj/class2/soft (o) <pair_fep_soft>`
+   * :doc:`lj/class2/soft (ko) <pair_fep_soft>`
    * :doc:`lj/cubic (gko) <pair_lj_cubic>`
    * :doc:`lj/cut (gikot) <pair_lj>`
    * :doc:`lj/cut/coul/cut (gko) <pair_lj_cut_coul>`
    * :doc:`lj/cut/coul/cut/dielectric (o) <pair_dielectric>`
-   * :doc:`lj/cut/coul/cut/soft (go) <pair_fep_soft>`
+   * :doc:`lj/cut/coul/cut/soft (gko) <pair_fep_soft>`
    * :doc:`lj/cut/coul/debye (gko) <pair_lj_cut_coul>`
    * :doc:`lj/cut/coul/debye/dielectric (o) <pair_dielectric>`
    * :doc:`lj/cut/coul/dsf (gko) <pair_lj_cut_coul>`
    * :doc:`lj/cut/coul/esp <pair_lj_cut_coul>`
    * :doc:`lj/cut/coul/long (gikot) <pair_lj_cut_coul>`
-   * :doc:`lj/cut/coul/long/cs (o) <pair_cs>`
+   * :doc:`lj/cut/coul/long/cs (ko) <pair_cs>`
    * :doc:`lj/cut/coul/long/dielectric (o) <pair_dielectric>`
-   * :doc:`lj/cut/coul/long/soft (go) <pair_fep_soft>`
+   * :doc:`lj/cut/coul/long/soft (gko) <pair_fep_soft>`
    * :doc:`lj/cut/coul/msm (go) <pair_lj_cut_coul>`
    * :doc:`lj/cut/coul/msm/dielectric <pair_dielectric>`
    * :doc:`lj/cut/coul/wolf (ko) <pair_lj_cut_coul>`
    * :doc:`lj/cut/dipole/cut (gko) <pair_dipole>`
    * :doc:`lj/cut/dipole/long (go) <pair_dipole>`
    * :doc:`lj/cut/dipole/sf (go) <pair_dipole>`
-   * :doc:`lj/cut/soft (o) <pair_fep_soft>`
+   * :doc:`lj/cut/soft (ko) <pair_fep_soft>`
    * :doc:`lj/cut/soft/gapsys <pair_fep_soft>`
    * :doc:`lj/cut/sphere (ko) <pair_lj_cut_sphere>`
    * :doc:`lj/cut/thole/long (o) <pair_thole>`
@@ -185,7 +188,7 @@ parenthesis: g = GPU, i = INTEL, k = KOKKOS, o = OPENMP, t = OPT.
    * :doc:`lj/cut/tip4p/long/soft (o) <pair_fep_soft>`
    * :doc:`lj/expand (gko) <pair_lj_expand>`
    * :doc:`lj/expand/coul/long (gko) <pair_lj_expand>`
-   * :doc:`lj/expand/sphere (o) <pair_lj_expand_sphere>`
+   * :doc:`lj/expand/sphere (ko) <pair_lj_expand_sphere>`
    * :doc:`lj/gromacs (gko) <pair_gromacs>`
    * :doc:`lj/gromacs/coul/gromacs (ko) <pair_gromacs>`
    * :doc:`lj/long/coul/long (iot) <pair_lj_long>`
@@ -194,13 +197,13 @@ parenthesis: g = GPU, i = INTEL, k = KOKKOS, o = OPENMP, t = OPT.
    * :doc:`lj/long/tip4p/long (o) <pair_lj_long>`
    * :doc:`lj/mdf (ko) <pair_mdf>`
    * :doc:`lj/pirani (ko) <pair_lj_pirani>`
-   * :doc:`lj/relres (o) <pair_lj_relres>`
+   * :doc:`lj/relres (ko) <pair_lj_relres>`
    * :doc:`lj/spica (gko) <pair_spica>`
    * :doc:`lj/spica/coul/long (gko) <pair_spica>`
    * :doc:`lj/spica/coul/msm (o) <pair_spica>`
    * :doc:`lj/sf/dipole/sf (go) <pair_dipole>`
    * :doc:`lj/smooth (gko) <pair_lj_smooth>`
-   * :doc:`lj/smooth/linear (o) <pair_lj_smooth_linear>`
+   * :doc:`lj/smooth/linear (ko) <pair_lj_smooth_linear>`
    * :doc:`lj/switch3/coulgauss/long (ko) <pair_lj_switch3_coulgauss_long>`
    * :doc:`lj96/cut (gko) <pair_lj96>`
    * :doc:`local/density (o) <pair_local_density>`
@@ -224,7 +227,7 @@ parenthesis: g = GPU, i = INTEL, k = KOKKOS, o = OPENMP, t = OPT.
    * :doc:`momb (ko) <pair_momb>`
    * :doc:`morse (gkot) <pair_morse>`
    * :doc:`morse/smooth/linear (ko) <pair_morse>`
-   * :doc:`morse/soft (o) <pair_fep_soft>`
+   * :doc:`morse/soft (ko) <pair_fep_soft>`
    * :doc:`multi/lucy <pair_multi_lucy>`
    * :doc:`multi/lucy/rx (k) <pair_multi_lucy_rx>`
    * :doc:`nb3b/harmonic (o) <pair_nb3b>`
@@ -232,7 +235,7 @@ parenthesis: g = GPU, i = INTEL, k = KOKKOS, o = OPENMP, t = OPT.
    * :doc:`nm/cut (ko) <pair_nm>`
    * :doc:`nm/cut/coul/cut (ko) <pair_nm>`
    * :doc:`nm/cut/coul/long (ko) <pair_nm>`
-   * :doc:`nm/cut/split (o) <pair_nm>`
+   * :doc:`nm/cut/split (ko) <pair_nm>`
    * :doc:`oxdna/coaxstk <pair_oxdna>`
    * :doc:`oxdna/excv <pair_oxdna>`
    * :doc:`oxdna/hbond <pair_oxdna>`
@@ -268,7 +271,6 @@ parenthesis: g = GPU, i = INTEL, k = KOKKOS, o = OPENMP, t = OPT.
    * :doc:`peri/pmb (o) <pair_peri>`
    * :doc:`peri/ves <pair_peri>`
    * :doc:`polymorphic <pair_polymorphic>`
-   * :doc:`python <pair_python>`
    * :doc:`quip <pair_quip>`
    * :doc:`reaxff (ko) <pair_reaxff>`
    * :doc:`rebo (io) <pair_airebo>`
@@ -307,13 +309,12 @@ parenthesis: g = GPU, i = INTEL, k = KOKKOS, o = OPENMP, t = OPT.
    * :doc:`surf/granular <pair_surf_granular>`
    * :doc:`sw (giko) <pair_sw>`
    * :doc:`sw/angle/table <pair_sw_angle_table>`
-   * :doc:`sw/mod (o) <pair_sw>`
-   * :doc:`table (gko) <pair_table>`
+   * :doc:`sw/mod (ko) <pair_sw>`
    * :doc:`table/rx (k) <pair_table_rx>`
    * :doc:`tdpd <pair_mesodpd>`
    * :doc:`tersoff (giko) <pair_tersoff>`
    * :doc:`tersoff/mod (gko) <pair_tersoff_mod>`
-   * :doc:`tersoff/mod/c (o) <pair_tersoff_mod>`
+   * :doc:`tersoff/mod/c (ko) <pair_tersoff_mod>`
    * :doc:`tersoff/table (o) <pair_tersoff>`
    * :doc:`tersoff/zbl (gko) <pair_tersoff_zbl>`
    * :doc:`thole <pair_thole>`
diff --git a/doc/src/Commands_parse.rst b/doc/src/Commands_parse.rst
index 5a6971ab0e1..89b8fb5a46d 100644
--- a/doc/src/Commands_parse.rst
+++ b/doc/src/Commands_parse.rst
@@ -85,6 +85,12 @@ LAMMPS:
    format string is not specified, a high-precision ``%.20g`` is used as
    the default format.
 
+   .. versionchanged:: 2Sep2026
+
+   A conversion in the format string must match a floating-point value.
+   Format strings with a second conversion, such as ``:%.3f%d``, were
+   previously accepted and produced bogus output.
+
    This can be useful for formatting print output to a desired precision:
 
    .. code-block:: LAMMPS
diff --git a/doc/src/Commands_removed.rst b/doc/src/Commands_removed.rst
index 9223775694b..c8809296310 100644
--- a/doc/src/Commands_removed.rst
+++ b/doc/src/Commands_removed.rst
@@ -20,7 +20,7 @@ with the direct alternative (if available) and print a warning.
 VTK package
 -----------
 
-.. versionremoved:: TBD
+.. versionremoved:: 2Sep2026
 
 The VTK package has been removed since :doc:`dump style vtk <dump_vtk>`
 no longer requires the VTK libraries and has thus been moved to the
@@ -29,7 +29,7 @@ no longer requires the VTK libraries and has thus been moved to the
 ML-RANN package
 ---------------
 
-.. deprecated:: TBD
+.. deprecated:: 2Sep2026
 
 .. index:: pair_style rann
 
@@ -44,7 +44,7 @@ to use this package.
 Pair style agni
 ---------------
 
-.. deprecated:: TBD
+.. deprecated:: 2Sep2026
 
 .. index:: pair_style agni
 .. index:: pair_style agni/omp
diff --git a/doc/src/Developer_code_design.rst b/doc/src/Developer_code_design.rst
index f35ba53b15f..3282dd4d53c 100644
--- a/doc/src/Developer_code_design.rst
+++ b/doc/src/Developer_code_design.rst
@@ -290,12 +290,11 @@ I/O and output formatting
 C-style stdio versus C++ style iostreams
 ========================================
 
-LAMMPS uses the `stdio <https://cppreference.com/cpp/io/c>`
-library of the standard C library for reading from and writing to files
-and console instead of C++ `iostreams
-<https://cppreference.com/cpp/io.html>`_.  This is mainly motivated
-by better performance, better control over formatting, and less effort
-to achieve specific formatting.
+LAMMPS uses the `stdio <https://en.cppreference.com/cpp/io/c>`_ library
+of the standard C library for reading from and writing to files and
+console instead of C++ `iostreams <https://cppreference.com/cpp/io>`_.
+This is mainly motivated by better performance, better control over
+formatting, and less effort to achieve specific formatting.
 
 Since mixing "stdio" and "iostreams" can lead to unexpected behavior,
 use of the latter is strongly discouraged.  Output to the screen should
@@ -307,12 +306,12 @@ Furthermore, output should generally only be done by MPI rank 0
 function <LAMMPS_NS::utils::logmesg>`.
 
 We strongly discourage the use of `stringstreams
-<https://cppreference.com/cpp/io/basic_stringstream>`_ because
-the bundled `{fmt} library <https://fmt.dev>`_ or the `C++ format
-library <https://cppreference.com/cpp/utility/format>`_ (for
-C++20 and later) and the customized tokenizer classes provide the same
-functionality in a cleaner way with better performance.  This also helps
-maintain a consistent programming syntax with code from many different
+<https://cppreference.com/cpp/header/sstream>`_ because the bundled
+`{fmt} library <https://fmt.dev>`_ or the `C++ format library
+<https://cppreference.com/cpp/utility/format>`_ (for C++20 and later)
+and the customized tokenizer classes provide the same functionality in a
+cleaner way with better performance.  This also helps maintain a
+consistent programming syntax with code from many different
 contributors.
 
 Formatting with the {fmt} library and std::format
diff --git a/doc/src/Developer_grid.rst b/doc/src/Developer_grid.rst
index 1661524f90c..0fca7f26c1f 100644
--- a/doc/src/Developer_grid.rst
+++ b/doc/src/Developer_grid.rst
@@ -447,7 +447,7 @@ The *nper* argument is the number of values per grid cell to be
 communicated.  The *nbyte* argument is the number of bytes per value,
 e.g. 8 for double-precision values.  The *buf1* and *buf2* arguments
 are the two allocated buffers described above.  So long as they are
-allocated for the maximum size communication, they can be re-used for
+allocated for the maximum size communication, they can be reused for
 any *forward_comm()/reverse_comm()* call.  The *datatype* argument is
 the MPI_Datatype setting, which should match the buffer allocation and
 the *nbyte* argument.  E.g. MPI_DOUBLE for buffers storing double
diff --git a/doc/src/Developer_notes.rst b/doc/src/Developer_notes.rst
index cff792bc930..80e98147495 100644
--- a/doc/src/Developer_notes.rst
+++ b/doc/src/Developer_notes.rst
@@ -562,7 +562,7 @@ each processor owns a brick and the union of all the bricks is the
 global grid.  Tiled decompositions are produced by load balancing with
 the RCB algorithm; see the :doc:`balance rcb <balance>` command.
 
-For the ``FFT decompostion`` of the grid, each processor owns a brick
+For the ``FFT decomposition`` of the grid, each processor owns a brick
 that spans the entire x dimension of the grid while the y and z
 dimensions are partitioned as a regular 2d array (P1 by P2), where P =
 P1 * P2.
diff --git a/doc/src/Developer_plugins.rst b/doc/src/Developer_plugins.rst
index af7dc9cc117..03ba2697731 100644
--- a/doc/src/Developer_plugins.rst
+++ b/doc/src/Developer_plugins.rst
@@ -268,7 +268,7 @@ having to re-compile or re-install all of LAMMPS.
 
 When using the :doc:`clear <clear>` command, plugins are not unloaded.
 
-.. versionchanged:: TBD
+.. versionchanged:: 2Sep2026
 
 Style factory functions are stored in a process-global registry instead of in
 per-instance style maps.  As a result, a loaded plugin persists across the
diff --git a/doc/src/Developer_unittest.rst b/doc/src/Developer_unittest.rst
index edc4538a2fc..ea0b7e84ecf 100644
--- a/doc/src/Developer_unittest.rst
+++ b/doc/src/Developer_unittest.rst
@@ -946,7 +946,7 @@ of the potentials and differences in compilers.
 Tests for minimizer styles
 """"""""""""""""""""""""""
 
-.. versionadded:: TBD
+.. versionadded:: 2Sep2026
 
 The ``test_min_style`` program tests the :doc:`min_style <min_style>`
 minimizers and :doc:`min_modify <min_modify>` settings.  The YAML files
@@ -982,7 +982,7 @@ as for the other testers.
 Tests for compute and fix output data
 """""""""""""""""""""""""""""""""""""
 
-.. versionadded:: TBD
+.. versionadded:: 2Sep2026
 
 The ``test_output_style`` program tests the *output data* of computes
 and fixes: global scalars, global vectors, global arrays (including
@@ -1019,7 +1019,7 @@ testers.
 Tests for granular (DEM) models
 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
 
-.. versionadded:: TBD
+.. versionadded:: 2Sep2026
 
 The ``unittest/granular`` folder contains a YAML-driven test suite for
 discrete element method (DEM) / granular contact models, built in the
@@ -1342,7 +1342,7 @@ https://doi.org/10.1007/s10035-011-0277-0
 Tests for dump image and GRAPHICS package rendering
 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
 
-.. versionadded:: TBD
+.. versionadded:: 2Sep2026
 
 The ``unittest/graphics`` folder contains a YAML-driven test suite for
 the image rendering of the :doc:`dump image <dump_image>` command and
diff --git a/doc/src/Developer_utils.rst b/doc/src/Developer_utils.rst
index 1604cc7b75f..3d9045235a9 100644
--- a/doc/src/Developer_utils.rst
+++ b/doc/src/Developer_utils.rst
@@ -262,6 +262,21 @@ Convenience functions
 .. doxygenfunction:: sprintf(const std::string &format, Args&&... args)
    :project: progguide
 
+.. doxygenfunction:: check_format(const std::string &format, const std::vector<FmtArg> &expect)
+   :project: progguide
+
+.. doxygenfunction:: check_format(const std::string &format, FmtArg expect)
+   :project: progguide
+
+.. doxygenfunction:: adjust_format(const std::string &format, const std::vector<FmtArg> &expect)
+   :project: progguide
+
+.. doxygenfunction:: adjust_format(const std::string &format, FmtArg expect)
+   :project: progguide
+
+.. doxygenenum:: FmtArg
+   :project: progguide
+
 .. doxygenfunction:: errorurl
    :project: progguide
 
diff --git a/doc/src/Errors_details.rst b/doc/src/Errors_details.rst
index a8fc83ecd57..8e5fab3f580 100644
--- a/doc/src/Errors_details.rst
+++ b/doc/src/Errors_details.rst
@@ -1136,3 +1136,39 @@ desired and changes are made and commands renamed or removed.  In that
 case an error message is printed describing why the command cannot be
 executed.  More details can be found on the manual page
 :doc:`Commands_removed`.
+
+.. _err0039:
+
+Cached download settings differ from the current defaults
+---------------------------------------------------------
+
+Several optional packages and tools in LAMMPS depend on external
+libraries that CMake can download and compile automatically, for example
+when configuring with ``-D PKG_MBX=yes`` or ``-D DOWNLOAD_KOKKOS=yes``.
+The URL of the archive to download and its SHA-256 checksum are stored
+in the CMake cache of the build folder as variables ``<NAME>_URL`` and
+``<NAME>_SHA256`` (e.g. ``KOKKOS_URL`` and ``KOKKOS_SHA256``).  This
+makes it possible to permanently override the defaults for a build
+folder, e.g. to use a local copy of the archive on machines without
+internet access, or to test a different version of the library.
+
+The downside of this is that CMake keeps the cached settings when the
+LAMMPS sources used with a build folder are updated to a newer version
+that requires a different version of the external library.  LAMMPS thus
+also records the default checksum in the cache and updates the cached
+settings automatically when they are unchanged from the previous
+defaults.  When that is not possible, because the settings have been
+customized or because the build folder was last configured with an older
+LAMMPS version that did not record the default, this warning is printed
+instead.  It shows the cached settings and the current default URL.
+
+If the different settings are intentional, the warning can be ignored.
+Otherwise the cached settings should be reset to the current defaults by
+removing them from the CMake cache when re-running CMake, e.g. with:
+
+.. code-block:: bash
+
+   cmake -U KOKKOS_URL -U KOKKOS_SHA256 build
+
+Alternatively, the variables can be set explicitly with ``-D`` to the
+desired values, or a new build folder can be used.
diff --git a/doc/src/Errors_messages.rst b/doc/src/Errors_messages.rst
index 273001f0519..6b9f7ef3778 100644
--- a/doc/src/Errors_messages.rst
+++ b/doc/src/Errors_messages.rst
@@ -1018,7 +1018,7 @@ Please also see the page with :doc:`Warning messages <Errors_warnings>`.
    Fix setforce cannot be used in this manner.  Use fix addforce
    instead.
 
-*Cannot use non-periodic boundares with fix ttm*
+*Cannot use non-periodic boundaries with fix ttm*
    This fix requires a fully periodic simulation box.
 
 *Cannot use non-periodic boundaries with Ewald*
@@ -1115,7 +1115,7 @@ Please also see the page with :doc:`Warning messages <Errors_warnings>`.
    Internal error check in comm_style tiled which should not occur.
    Contact the developers.
 
-*Comm tiled mis-match in box drop brick*
+*Comm tiled mismatch in box drop brick*
    Internal error check in comm_style tiled which should not occur.
    Contact the developers.
 
@@ -2496,11 +2496,6 @@ Please also see the page with :doc:`Warning messages <Errors_warnings>`.
    Must have periodic x,y dimensions and non-periodic z dimension to use
    2d slab option with pppm/disp.
 
-*Incorrect conversion in format string*
-   A format style variable was not using either a %f, a %g, or a %e conversion.
-   Or an immediate variable with format suffix was not using either
-   a %f, a %g or a %e conversion in the format suffix.
-
 *Incorrect element names in ADP potential file*
    The element names in the ADP file do not match those requested.
 
@@ -2590,7 +2585,7 @@ Please also see the page with :doc:`Warning messages <Errors_warnings>`.
    Molecule ID must be a non-zero positive integer.
 
 *Invalid REAX atom type*
-   There is a mis-match between LAMMPS atom types and the elements
+   There is a mismatch between LAMMPS atom types and the elements
    listed in the ReaxFF force field file.
 
 *Invalid angle table length*
@@ -4207,7 +4202,7 @@ Please also see the page with :doc:`Warning messages <Errors_warnings>`.
 *Replacing a fix, but new style != old style*
    A fix ID can be used a second time, but only if the style matches the
    previous fix.  In this case it is assumed you want to reset a fix's
-   parameters.  This error may mean you are mistakenly re-using a fix ID
+   parameters.  This error may mean you are mistakenly reusing a fix ID
    when you do not intend to.
 
 *Replicate command before simulation box is defined*
diff --git a/doc/src/Examples.rst b/doc/src/Examples.rst
index 697d20e6793..2201c0fc9f3 100644
--- a/doc/src/Examples.rst
+++ b/doc/src/Examples.rst
@@ -56,6 +56,8 @@ Lowercase directories
 +-------------+------------------------------------------------------------------+
 | bpm         | simulations of solid elastic/plastic deformation and fracture    |
 +-------------+------------------------------------------------------------------+
+| charmmfsw   | solvated protein with CHARMM force field and force switching     |
++-------------+------------------------------------------------------------------+
 | cmap        | CMAP 5-body contributions to CHARMM force field                  |
 +-------------+------------------------------------------------------------------+
 | colloid     | big colloid particles in a small particle solvent, 2d system     |
@@ -84,13 +86,13 @@ Lowercase directories
 +-------------+------------------------------------------------------------------+
 | friction    | frictional contact of spherical asperities between 2d surfaces   |
 +-------------+------------------------------------------------------------------+
-| gjf         | examples for Gronbech-Jensen thermostats with large time step    |
-+-------------+------------------------------------------------------------------+
 | granregion  | use of fix wall/region/gran as boundary on granular particles    |
 +-------------+------------------------------------------------------------------+
-| grid        | use of commands which overlay grids on the simulation domain     |
+| gransurf    | granular particles interacting with line or triangle surfaces    |
 +-------------+------------------------------------------------------------------+
-| hugoniostat | Hugoniostat shock dynamics                                       |
+| granular    | granular models using the pair style granular variants           |
++-------------+------------------------------------------------------------------+
+| grid        | use of commands which overlay grids on the simulation domain     |
 +-------------+------------------------------------------------------------------+
 | hyper       | global and local hyperdynamics of diffusion on Pt surface        |
 +-------------+------------------------------------------------------------------+
@@ -114,8 +116,6 @@ Lowercase directories
 +-------------+------------------------------------------------------------------+
 | mliap       | examples for using several bundled ML-IAP potentials             |
 +-------------+------------------------------------------------------------------+
-| msst        | MSST shock dynamics                                              |
-+-------------+------------------------------------------------------------------+
 | multi       | multi neighboring for systems with large interaction disparities |
 +-------------+------------------------------------------------------------------+
 | nb3b        | use of non-bonded 3-body harmonic pair style                     |
@@ -132,6 +132,8 @@ Lowercase directories
 +-------------+------------------------------------------------------------------+
 | peri        | Peridynamic model of cylinder impacted by indenter               |
 +-------------+------------------------------------------------------------------+
+| plugins     | example plugins loading LAMMPS styles from shared object files   |
++-------------+------------------------------------------------------------------+
 | pour        | pouring of granular particles into a 3d box, then chute flow     |
 +-------------+------------------------------------------------------------------+
 | prd         | parallel replica dynamics of vacancy diffusion in bulk Si        |
@@ -166,19 +168,19 @@ Lowercase directories
 +-------------+------------------------------------------------------------------+
 | tad         | temperature-accelerated dynamics of vacancy diffusion in bulk Si |
 +-------------+------------------------------------------------------------------+
+| template    | use of atom_style template compared to atom style molecular      |
++-------------+------------------------------------------------------------------+
 | tersoff     | regression test input for Tersoff potential variants             |
 +-------------+------------------------------------------------------------------+
 | threebody   | regression test input for a variety of manybody potentials       |
 +-------------+------------------------------------------------------------------+
-| tracker     | track interactions in LJ melt                                    |
-+-------------+------------------------------------------------------------------+
 | triclinic   | general triclinic simulation boxes versus orthogonal boxes       |
 +-------------+------------------------------------------------------------------+
 | ttm         | two-temperature model examples                                   |
 +-------------+------------------------------------------------------------------+
 | vashishta   | use of the Vashishta potential                                   |
 +-------------+------------------------------------------------------------------+
-| voronoi     | Voronoi tesselation via compute voronoi/atom command             |
+| voronoi     | Voronoi tessellation via compute voronoi/atom command            |
 +-------------+------------------------------------------------------------------+
 | wall        | use of reflective walls with different stochastic models         |
 +-------------+------------------------------------------------------------------+
@@ -190,8 +192,8 @@ Here is how you can run and visualize one of the sample problems:
 .. code-block:: bash
 
    cd indent
-   cp ../../src/lmp_linux .           # copy LAMMPS executable to this dir
-   lmp_linux -in in.indent            # run the problem
+   cp ../../src/lmp_mpi .           # copy LAMMPS executable to this dir
+   lmp_mpi -in in.indent            # run the problem
 
 Running the simulation produces the files *dump.indent* and
 *log.lammps*\ .  You can visualize the dump file of snapshots with a
@@ -229,6 +231,8 @@ Uppercase directories
 +------------+--------------------------------------------------------------------------------------------------+
 | ELASTIC_T  | compute elastic constants at finite temperature                                                  |
 +------------+--------------------------------------------------------------------------------------------------+
+| GRAPHICS   | advanced visualizations and animations using the GRAPHICS package                                |
++------------+--------------------------------------------------------------------------------------------------+
 | HEAT       | compute thermal conductivity for LJ and water via fix ehex                                       |
 +------------+--------------------------------------------------------------------------------------------------+
 | KAPPA      | compute thermal conductivity via several methods                                                 |
diff --git a/doc/src/Howto_bioFF.rst b/doc/src/Howto_bioFF.rst
index 3ea52bb17f0..4689a7aef04 100644
--- a/doc/src/Howto_bioFF.rst
+++ b/doc/src/Howto_bioFF.rst
@@ -326,7 +326,7 @@ OPLS
 OPLS (Optimized Potentials for Liquid Simulations) is a general force
 field for atomistic simulation of organic molecules in solvent.  It was
 developed by the `Jorgensen group
-<https://traken.chem.yale.edu/oplsaam.html>`_ at Purdue University and
+<https://zarbi.chem.yale.edu/oplsaam.html>`_ at Purdue University and
 later at Yale University.  Multiple versions of the OPLS parameters
 exist for united atom representations (OPLS-UA) and for all-atom
 representations (OPLS-AA).
diff --git a/doc/src/Howto_couple.rst b/doc/src/Howto_couple.rst
index a07840d7852..fe5a9fe71c7 100644
--- a/doc/src/Howto_couple.rst
+++ b/doc/src/Howto_couple.rst
@@ -17,7 +17,7 @@ the context of your application.
    code.  During timestepping, the fix or compute is invoked, and can
    make library calls to the other code, which has been linked to LAMMPS
    as a library.  This is the way the :ref:`VORONOI <PKG-VORONOI>`
-   package, which computes Voronoi tesselations using the `Voro++
+   package, which computes Voronoi tessellations using the `Voro++
    library <https://math.lbl.gov/voro++/>`_, is interfaced to LAMMPS.  See
    the :doc:`compute voronoi <compute_voronoi_atom>` command for more
    details.  Also see the :doc:`Modify <Modify>` pages for information
diff --git a/doc/src/Howto_fenix.rst b/doc/src/Howto_fenix.rst
index 5b84dc26676..35b6c286463 100644
--- a/doc/src/Howto_fenix.rst
+++ b/doc/src/Howto_fenix.rst
@@ -1,29 +1,33 @@
 Fenix online recovery
 =====================
 
-The :ref:`Fenix package <PKG-FENIX>` enables the use of new and emerging User
-Level Failure Mitigation (ULFM) MPI functionality described at the `ULFM
-research hub <https://fault-tolerance.org>`_, in the `Open MPI ULFM
-documentation <https://docs.open-mpi.org/en/v5.0.x/features/ulfm.html>`_, and in
+The :ref:`Fenix package <PKG-FENIX>` enables the use of new and emerging
+User Level Failure Mitigation (ULFM) MPI functionality described at the
+`ULFM research hub <https://fault-tolerance.org>`_, in the `Open MPI
+ULFM documentation
+<https://docs.open-mpi.org/en/v5.0.x/features/ulfm.html>`_, and in
 :ref:`(Bland2013) <Bland2013>`. The `Fenix library
-<https://github.com/sandialabs/fenix>`_ uses the low-level ULFM functionality to
-enable high-level online recovery of MPI applications. The benefits of Fenix
-are described in :ref:`(Whitlock2022) <Whitlock2022>` and :ref:`(Whitlock2024)
+<https://github.com/sandialabs/fenix>`_ uses the low-level ULFM
+functionality to enable high-level online recovery of MPI
+applications. The benefits of Fenix are described in
+:ref:`(Whitlock2022) <Whitlock2022>` and :ref:`(Whitlock2024)
 <Whitlock2024>`.
 
-As of writing this text, Fenix requires Open MPI (v5+) for the fault tolerance
-features it uses. Newer versions of Open MPI may have significant fault
-tolerance performance improvements for some systems. To run Open MPI with fault
-tolerance enabled, users must include the :code:`--with-ft=ulfm` flag to the
-:code:`mpirun` command.
-
-At a high level, Fenix provides LAMMPS with a resilient communicator that is
-repaired after a process is lost. Processes may be lost due to hardware failure,
-application bugs, memory starvation, network issues, or any number of other
-root causes, all of which are handled in the same manner using Fenix. Fenix
-repairs the MPI communicator without requiring a full relaunch of MPI, which
-allows applications to avoid the expensive startup costs of MPI (often minutes
-per restart on large scale runs). By default, Fenix performs a "shrinking" repair
+As of writing this text, Fenix requires `Open MPI (v5+)
+<https://www.open-mpi.org/>`_ for the fault tolerance features it uses.
+Newer versions of Open MPI may have significant fault tolerance
+performance improvements for some systems.  To run Open MPI with fault
+tolerance enabled, users must include the ``--with-ft=ulfm`` flag to the
+``mpirun`` command.
+
+At a high level, Fenix provides LAMMPS with a resilient communicator
+that is repaired after a process is lost.  Processes may be lost due to
+hardware failure, application bugs, memory starvation, network issues,
+or any number of other root causes, all of which are handled in the same
+manner using Fenix.  Fenix repairs the MPI communicator without
+requiring a full relaunch of MPI, which allows applications to avoid the
+expensive startup costs of MPI (often minutes per restart on large scale
+runs).  By default, Fenix performs a "shrinking" repair
 - meaning the repaired communicator simply excludes the lost process(es) and is
 therefore smaller than the pre-failure communicator.
 
diff --git a/doc/src/Howto_granular_surfaces.rst b/doc/src/Howto_granular_surfaces.rst
index c26073bc4e3..70a2b47ed12 100644
--- a/doc/src/Howto_granular_surfaces.rst
+++ b/doc/src/Howto_granular_surfaces.rst
@@ -100,7 +100,7 @@ along with any particles the data file includes, assuming an appropriate
 .. image:: img/mixer-drum.jpg
    :width: 50%
 
-.. admonition:: Re-using STL files for 3d-printing
+.. admonition:: Reusing STL files created for 3d-printing
 
    There are a large number of STL files published and available for
    download that were generated for 3d-printing (see the cement mixer
diff --git a/doc/src/Howto_peri.rst b/doc/src/Howto_peri.rst
index 386979fd2d8..85dd8cf3951 100644
--- a/doc/src/Howto_peri.rst
+++ b/doc/src/Howto_peri.rst
@@ -91,7 +91,7 @@ Some notes on this input example:
 BPM-based peridynamics
 """"""""""""""""""""""
 
-.. versionadded:: TBD
+.. versionadded:: 2Sep2026
 
 The same four constitutive models are also available through the
 :doc:`bond_style bpm/peri <bond_bpm_peri>` command, which recasts
diff --git a/doc/src/Howto_python.rst b/doc/src/Howto_python.rst
index ce97a2d5290..befd8c488eb 100644
--- a/doc/src/Howto_python.rst
+++ b/doc/src/Howto_python.rst
@@ -138,7 +138,7 @@ Creating a virtualenv with lammps installed
 
 .. code-block:: bash
 
-   # create virtual envrionment named 'testing'
+   # create virtual environment named 'testing'
    python3 -m venv $HOME/python/testing
 
    # activate 'testing' environment
diff --git a/doc/src/Howto_viz.rst b/doc/src/Howto_viz.rst
index ca6615ac6e1..b09be01c00a 100644
--- a/doc/src/Howto_viz.rst
+++ b/doc/src/Howto_viz.rst
@@ -941,6 +941,7 @@ and fix styles:
    :columns: 4
 
    * :doc:`compute chunk/atom <compute_chunk_atom>`
+   * :doc:`compute frenkel <compute_frenkel>`
    * :doc:`compute hbond/local <compute_hbond_local>`
    * :doc:`fix graphics/arrows <fix_graphics_arrows>`
    * :doc:`fix graphics/chunk <fix_graphics_chunk>`
diff --git a/doc/src/JPG/frenkel-diagram.png b/doc/src/JPG/frenkel-diagram.png
new file mode 100644
index 00000000000..adde487f6ac
Binary files /dev/null and b/doc/src/JPG/frenkel-diagram.png differ
diff --git a/doc/src/JPG/frenkel-sim-0.2.png b/doc/src/JPG/frenkel-sim-0.2.png
new file mode 100644
index 00000000000..208ced909dd
Binary files /dev/null and b/doc/src/JPG/frenkel-sim-0.2.png differ
diff --git a/doc/src/JPG/frenkel-sim-1.0.png b/doc/src/JPG/frenkel-sim-1.0.png
new file mode 100644
index 00000000000..d465c844ccf
Binary files /dev/null and b/doc/src/JPG/frenkel-sim-1.0.png differ
diff --git a/doc/src/JPG/frenkel-sim-2.5.png b/doc/src/JPG/frenkel-sim-2.5.png
new file mode 100644
index 00000000000..102e699b0e9
Binary files /dev/null and b/doc/src/JPG/frenkel-sim-2.5.png differ
diff --git a/doc/src/JPG/frenkel-ws-2d.png b/doc/src/JPG/frenkel-ws-2d.png
new file mode 100644
index 00000000000..3d096ae9615
Binary files /dev/null and b/doc/src/JPG/frenkel-ws-2d.png differ
diff --git a/doc/src/JPG/frenkel-ws-3d.png b/doc/src/JPG/frenkel-ws-3d.png
new file mode 100644
index 00000000000..18d43dd9f7c
Binary files /dev/null and b/doc/src/JPG/frenkel-ws-3d.png differ
diff --git a/doc/src/Modify_atom.rst b/doc/src/Modify_atom.rst
index 69695b69c54..a410893e51c 100644
--- a/doc/src/Modify_atom.rst
+++ b/doc/src/Modify_atom.rst
@@ -67,7 +67,7 @@ other lists.
 
 In these lists you can list variable names which LAMMPS already defines
 (in some other atom style), or you can create new variable names.  You
-should not re-use a LAMMPS variable in your atom style that is used for
+should not reuse a LAMMPS variable in your atom style that is used for
 something with a different meaning in another atom style.  If the
 meaning is related, but interpreted differently by your atom style, then
 using the same variable name means a user must not use your style and
diff --git a/doc/src/Modify_requirements.rst b/doc/src/Modify_requirements.rst
index b14eaf83a1c..2fb5c2e818a 100644
--- a/doc/src/Modify_requirements.rst
+++ b/doc/src/Modify_requirements.rst
@@ -296,7 +296,7 @@ input scripts include:
 - the total file size of all the inputs and outputs should be small
 
 - where possible, potential files from the "potentials" folder or data
-  file from other folders should be re-used through symbolic links
+  file from other folders should be reused through symbolic links
 
 .. _ReqErrorMessages:
 
diff --git a/doc/src/Packages.rst b/doc/src/Packages.rst
index e0d88e7c741..7a376954fc3 100644
--- a/doc/src/Packages.rst
+++ b/doc/src/Packages.rst
@@ -529,7 +529,7 @@ whether an extra library is needed to build and use the package:
      - ``PACKAGES/uef``
      - no
    * - :ref:`VORONOI <PKG-VORONOI>`
-     - Voronoi tesselation
+     - Voronoi tessellation
      - :doc:`compute voronoi/atom <compute_voronoi_atom>`
      - n/a
      - ext
diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst
index 9c81f51eca2..e23a029853e 100644
--- a/doc/src/Packages_details.rst
+++ b/doc/src/Packages_details.rst
@@ -986,7 +986,7 @@ Additional dump styles that are less commonly used.  This includes the
 `VTK format <vtk_>`_ for visualization by `ParaView <paraview_>`_ or
 other tools that read it.
 
-.. versionchanged:: TBD
+.. versionchanged:: 2Sep2026
 
 The *vtk* dump style used to be a package of its own and required the
 VTK library to be installed.  It now writes the files itself and does
@@ -1074,7 +1074,7 @@ This is accomplished with the :doc:`fenix <fenix>` command.
 
 **Author:** Matthew Whitlock (Sandia)
 
-.. versionadded:: TBD
+.. versionadded:: 2Sep2026
 
 **Install:**
 
@@ -3129,7 +3129,7 @@ VORONOI package
 
 **Contents:**
 
-A compute command which calculates the Voronoi tesselation of a
+A compute command which calculates the Voronoi tessellation of a
 collection of atoms by wrapping the `Voro++ library
 <https://math.lbl.gov/voro++/>`_.  This can be used to calculate the
 local volume of atoms or their near neighbors.
diff --git a/doc/src/SVG/frenkel-diagram.svg b/doc/src/SVG/frenkel-diagram.svg
new file mode 100644
index 00000000000..1807714f56a
--- /dev/null
+++ b/doc/src/SVG/frenkel-diagram.svg
@@ -0,0 +1,197 @@
+<svg xmlns="http://www.w3.org/2000/svg"
+     width="1000" height="810" viewBox="0 0 1000 810">
+<!--
+  Schematic for the compute frenkel doc page: Wigner-Seitz analysis of a
+  Frenkel pair in a metal lattice.  Generated by
+  plans/frenkel-figure/gen_frenkel_diagram.py (regenerate + edit there).
+  Rasterize from doc/src/SVG/ with:
+    inkscape &#45;&#45;export-type=png &#45;&#45;export-area-drawing
+      &#45;&#45;export-margin=10 &#45;&#45;export-width=1600
+      &#45;&#45;export-background-opacity=0
+      -o ../JPG/frenkel-diagram.png frenkel-diagram.svg
+-->
+<defs>
+  <radialGradient id="atom" cx="0.35" cy="0.30" r="0.75">
+    <stop offset="0" stop-color="#dfe5ec"/>
+    <stop offset="0.45" stop-color="#7f8c9b"/>
+    <stop offset="1" stop-color="#3a4350"/>
+  </radialGradient>
+  <filter id="softshadow" x="-30%" y="-30%" width="170%" height="170%">
+    <feGaussianBlur in="SourceAlpha" stdDeviation="4"/>
+    <feOffset dx="5" dy="6" result="off"/>
+    <feFlood flood-color="#000000" flood-opacity="0.30"/>
+    <feComposite in2="off" operator="in" result="shadow"/>
+    <feMerge>
+      <feMergeNode in="shadow"/>
+      <feMergeNode in="SourceGraphic"/>
+    </feMerge>
+  </filter>
+  <filter id="chipshadow" x="-20%" y="-20%" width="140%" height="140%">
+    <feGaussianBlur in="SourceAlpha" stdDeviation="3"/>
+    <feOffset dx="2" dy="3" result="off"/>
+    <feFlood flood-color="#000000" flood-opacity="0.25"/>
+    <feComposite in2="off" operator="in" result="shadow"/>
+    <feMerge>
+      <feMergeNode in="shadow"/>
+      <feMergeNode in="SourceGraphic"/>
+    </feMerge>
+  </filter>
+  <marker id="grayhead" viewBox="0 0 10 10" refX="8.5" refY="5"
+          markerWidth="4.2" markerHeight="4.2" orient="auto-start-reverse">
+    <path d="M 0 0 L 10 5 L 0 10 z" fill="#666666"/>
+  </marker>
+</defs>
+<style>
+  text { font-family: 'DejaVu Sans', 'Helvetica', sans-serif; }
+  .lbl  { font-size: 26px; font-weight: bold; }
+  .sub  { font-size: 17px; font-weight: normal; fill: #555555; }
+  .note { font-size: 24px; fill: #333333; }
+</style>
+
+<g stroke="#9aa2ab" stroke-width="1.6" stroke-dasharray="7,6" fill="none" opacity="0.8">
+  <line x1="125.0" y1="150.0" x2="125.0" y2="750.0"/>
+  <line x1="275.0" y1="150.0" x2="275.0" y2="750.0"/>
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+<rect x="275.0" y="300.0" width="150.0" height="150.0" fill="#2b5fbe" fill-opacity="0.14" stroke="#2b5fbe" stroke-width="3.5" stroke-dasharray="10,7"/>
+<g fill="#555e68">
+  <circle cx="200.0" cy="225.0" r="4.5"/>
+  <circle cx="200.0" cy="375.0" r="4.5"/>
+  <circle cx="200.0" cy="525.0" r="4.5"/>
+  <circle cx="200.0" cy="675.0" r="4.5"/>
+  <circle cx="350.0" cy="225.0" r="4.5"/>
+  <circle cx="350.0" cy="375.0" r="4.5"/>
+  <circle cx="350.0" cy="525.0" r="4.5"/>
+  <circle cx="350.0" cy="675.0" r="4.5"/>
+  <circle cx="500.0" cy="225.0" r="4.5"/>
+  <circle cx="500.0" cy="375.0" r="4.5"/>
+  <circle cx="500.0" cy="525.0" r="4.5"/>
+  <circle cx="500.0" cy="675.0" r="4.5"/>
+  <circle cx="650.0" cy="225.0" r="4.5"/>
+  <circle cx="650.0" cy="375.0" r="4.5"/>
+  <circle cx="650.0" cy="525.0" r="4.5"/>
+  <circle cx="650.0" cy="675.0" r="4.5"/>
+  <circle cx="800.0" cy="225.0" r="4.5"/>
+  <circle cx="800.0" cy="375.0" r="4.5"/>
+  <circle cx="800.0" cy="525.0" r="4.5"/>
+  <circle cx="800.0" cy="675.0" r="4.5"/>
+</g>
+<circle cx="350.0" cy="375.0" r="40.0" fill="none" stroke="#2b5fbe" stroke-width="2.5" stroke-dasharray="6,6" opacity="0.85"/>
+<linearGradient id="shaft" gradientUnits="userSpaceOnUse"
+    x1="440.7" y1="421.0"
+    x2="450.2" y2="392.6">
+  <stop offset="0" stop-color="#0f4552"/>
+  <stop offset="0.35" stop-color="#2a8ba1"/>
+  <stop offset="0.65" stop-color="#66bcce"/>
+  <stop offset="1" stop-color="#2a8ba1"/>
+</linearGradient>
+<g filter="url(#softshadow)">
+  <circle cx="363.3" cy="379.4" r="4.5" fill="url(#shaft)"/>
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+</g>
+<line x1="447.4" y1="348.5" x2="423.0" y2="339.6" stroke="#666666" stroke-width="3.5" marker-end="url(#grayhead)"/>
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+<g filter="url(#softshadow)">
+  <circle cx="200.0" cy="225.0" r="40.0" fill="url(#atom)"/>
+  <ellipse cx="188.0" cy="209.8" rx="13.600000000000001" ry="8.8" fill="#ffffff" opacity="0.55"/>
+</g>
+<g filter="url(#softshadow)">
+  <circle cx="200.0" cy="375.0" r="40.0" fill="url(#atom)"/>
+  <ellipse cx="188.0" cy="359.8" rx="13.600000000000001" ry="8.8" fill="#ffffff" opacity="0.55"/>
+</g>
+<g filter="url(#softshadow)">
+  <circle cx="200.0" cy="525.0" r="40.0" fill="url(#atom)"/>
+  <ellipse cx="188.0" cy="509.8" rx="13.600000000000001" ry="8.8" fill="#ffffff" opacity="0.55"/>
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diff --git a/doc/src/SVG/frenkel-ws-2d.svg b/doc/src/SVG/frenkel-ws-2d.svg
new file mode 100644
index 00000000000..6adc8826322
--- /dev/null
+++ b/doc/src/SVG/frenkel-ws-2d.svg
@@ -0,0 +1,409 @@
+<svg xmlns="http://www.w3.org/2000/svg"
+     width="1200" height="720" viewBox="0 0 1200 720">
+<!--
+  Wigner-Seitz cells of a 2d lattice, untilted and sheared by half a cell,
+  Generated by plans/frenkel-figure/gen_ws_figures.py (regenerate + edit there).
+  Rasterize from doc/src/SVG/ with:
+    inkscape &#45;&#45;export-type=png &#45;&#45;export-area-drawing
+      &#45;&#45;export-margin=10 &#45;&#45;export-width=1600
+      &#45;&#45;export-background-opacity=0
+      -o ../JPG/frenkel-ws-2d.png frenkel-ws-2d.svg
+-->
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+    <feComposite in2="off" operator="in" result="shadow"/>
+    <feMerge>
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+  <circle cx="1649.00" cy="-280.00" r="7.5" fill="url(#site)"/>
+  <circle cx="1765.00" cy="-280.00" r="7.5" fill="url(#site)"/>
+</g>
+  <rect x="657.0" y="62.0" width="476.0" height="476.0" fill="none" stroke="#b9bfc7" stroke-width="1.6"/>
+  <text x="895.0" y="586.0" font-family="DejaVu Sans, Helvetica, sans-serif" font-size="31" font-weight="600" fill="#1f2933" text-anchor="middle">half a cell of tilt</text>
+  <text x="895.0" y="624.0" font-family="DejaVu Sans, Helvetica, sans-serif" font-size="26" fill="#5b6672" text-anchor="middle">hexagonal cell</text>
+  <line x1="100" y1="674" x2="150" y2="674" stroke="#0b7d9d" stroke-width="3.6"/>
+  <text x="164" y="683" font-family="DejaVu Sans, Helvetica, sans-serif" font-size="25" fill="#5b6672">Wigner-Seitz cell</text>
+  <line x1="460" y1="674" x2="510" y2="674" stroke="#b02525" stroke-width="3.6" stroke-dasharray="9 6"/>
+  <text x="524" y="683" font-family="DejaVu Sans, Helvetica, sans-serif" font-size="25" fill="#5b6672">primitive unit cell</text>
+  <line x1="820" y1="674" x2="870" y2="674" stroke="#b9bfc7" stroke-width="3.6"/>
+  <text x="884" y="683" font-family="DejaVu Sans, Helvetica, sans-serif" font-size="25" fill="#5b6672">neighboring cells</text>
+</svg>
diff --git a/doc/src/SVG/frenkel-ws-3d.svg b/doc/src/SVG/frenkel-ws-3d.svg
new file mode 100644
index 00000000000..b29e547e328
--- /dev/null
+++ b/doc/src/SVG/frenkel-ws-3d.svg
@@ -0,0 +1,57 @@
+<svg xmlns="http://www.w3.org/2000/svg"
+     width="1320" height="640" viewBox="0 0 1320 640">
+<!--
+  Wigner-Seitz cells of the simple cubic, bcc and fcc lattices,
+  Generated by plans/frenkel-figure/gen_ws_figures.py (regenerate + edit there).
+  Rasterize from doc/src/SVG/ with:
+    inkscape &#45;&#45;export-type=png &#45;&#45;export-area-drawing
+      &#45;&#45;export-margin=10 &#45;&#45;export-width=1600
+      &#45;&#45;export-background-opacity=0
+      -o ../JPG/frenkel-ws-3d.png frenkel-ws-3d.svg
+-->
+<defs>
+  <filter id="softshadow" x="-30%" y="-30%" width="170%" height="170%">
+    <feGaussianBlur in="SourceAlpha" stdDeviation="3"/>
+    <feOffset dx="3" dy="4" result="off"/>
+    <feFlood flood-color="#000000" flood-opacity="0.22"/>
+    <feComposite in2="off" operator="in" result="shadow"/>
+    <feMerge>
+      <feMergeNode in="shadow"/>
+      <feMergeNode in="SourceGraphic"/>
+    </feMerge>
+  </filter>
+  <radialGradient id="site" cx="0.35" cy="0.30" r="0.75">
+    <stop offset="0" stop-color="#6b7885"/>
+    <stop offset="0.55" stop-color="#2c3540"/>
+    <stop offset="1" stop-color="#161c23"/>
+  </radialGradient>
+</defs>
+<g filter="url(#softshadow)">
+  <polygon points="360.59,399.98 360.59,293.49 273.97,125.00 273.97,231.49" fill="#074e61" stroke="#1f2933" stroke-width="2.0" stroke-linejoin="round"/>
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+  <text x="220.0" y="553.0" font-family="DejaVu Sans, Helvetica, sans-serif" font-size="30" font-weight="600" fill="#1f2933" text-anchor="middle">simple cubic</text>
+  <text x="220.0" y="589.0" font-family="DejaVu Sans, Helvetica, sans-serif" font-size="25" fill="#5b6672" text-anchor="middle">cube</text>
+<g filter="url(#softshadow)">
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+</g>
+  <text x="660.0" y="553.0" font-family="DejaVu Sans, Helvetica, sans-serif" font-size="30" font-weight="600" fill="#1f2933" text-anchor="middle">body-centered cubic</text>
+  <text x="660.0" y="589.0" font-family="DejaVu Sans, Helvetica, sans-serif" font-size="25" fill="#5b6672" text-anchor="middle">truncated octahedron</text>
+<g filter="url(#softshadow)">
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+</g>
+  <text x="1100.0" y="553.0" font-family="DejaVu Sans, Helvetica, sans-serif" font-size="30" font-weight="600" fill="#1f2933" text-anchor="middle">face-centered cubic</text>
+  <text x="1100.0" y="589.0" font-family="DejaVu Sans, Helvetica, sans-serif" font-size="25" fill="#5b6672" text-anchor="middle">rhombic dodecahedron</text>
+</svg>
diff --git a/doc/src/Speed_kokkos.rst b/doc/src/Speed_kokkos.rst
index 3818243dbf1..fe982ad9f9c 100644
--- a/doc/src/Speed_kokkos.rst
+++ b/doc/src/Speed_kokkos.rst
@@ -435,8 +435,14 @@ between CPU and GPU as needed.  The resulting LAMMPS performance depends
 on `memory access pattern, data residency, and GPU memory
 oversubscription
 <https://developer.nvidia.com/blog/improving-gpu-memory-oversubscription-performance/>`_
-. The CMake option ``-DKokkos_ENABLE_CUDA_UVM=on`` enables using
-:ref:`UVM with Kokkos <kokkos>` when compiling LAMMPS.
+. The CMake option ``-D Kokkos_ENABLE_IMPL_CUDA_UNIFIED_MEMORY=on``
+enables using :ref:`unified memory with Kokkos <kokkos>` when compiling
+LAMMPS; it requires CUDA 12.2 or later.
+
+.. versionchanged:: 2Sep2026
+
+This option replaces ``-D Kokkos_ENABLE_CUDA_UVM=on``, which Kokkos no
+longer supports.
 
 Run with the KOKKOS package by editing an input script
 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
diff --git a/doc/src/angle_table.rst b/doc/src/angle_table.rst
index fba41db0452..16d023e7f9d 100644
--- a/doc/src/angle_table.rst
+++ b/doc/src/angle_table.rst
@@ -1,10 +1,11 @@
 .. index:: angle_style table
+.. index:: angle_style table/kk
 .. index:: angle_style table/omp
 
 angle_style table command
 =========================
 
-Accelerator Variants: *table/omp*
+Accelerator Variants: *table/kk*, *table/omp*
 
 Syntax
 """"""
diff --git a/doc/src/balance.rst b/doc/src/balance.rst
index 6a6f339708e..15098d8db46 100644
--- a/doc/src/balance.rst
+++ b/doc/src/balance.rst
@@ -207,7 +207,7 @@ methods can only be used with :doc:`comm_style tiled <comm_style>`.
 Note that it can be useful to use a "grid" method with
 :doc:`comm_style tiled <comm_style>` to return the domain partitioning
 to a logical 3d grid of processors so that "comm_style brick" can
-afterwords be specified for subsequent :doc:`run <run>` commands.
+afterwards be specified for subsequent :doc:`run <run>` commands.
 
 When a "grid" method is specified, the current domain partitioning can
 be either a logical 3d grid or a tiled partitioning.  In the former
@@ -448,7 +448,7 @@ on the *time* weights.  As a rule of thumb, effective values to use
 are typically between 0.5 and 1.2.  Note that the timer quantities
 mentioned above can be affected by communication which occurs in the
 middle of the operations, e.g. pair styles with intermediate exchange
-of data witin the force computation, and likewise for KSpace solves.
+of data within the force computation, and likewise for KSpace solves.
 
 When using the *time* weight style with the *balance* command, the
 timing data is taken from the preceding run command, i.e. the timings
diff --git a/doc/src/bond_bpm_peri.rst b/doc/src/bond_bpm_peri.rst
index 3ed7a481b7e..2b442dc22a7 100644
--- a/doc/src/bond_bpm_peri.rst
+++ b/doc/src/bond_bpm_peri.rst
@@ -39,7 +39,7 @@ Examples
 Description
 """""""""""
 
-.. versionadded:: TBD
+.. versionadded:: 2Sep2026
 
 The *bpm/peri* bond style implements the four peridynamic constitutive
 models of the :doc:`PERI package <pair_peri>` --- bond-based prototype
diff --git a/doc/src/bond_bpm_zero.rst b/doc/src/bond_bpm_zero.rst
index b46ad45ad3b..2b6cc9625b1 100644
--- a/doc/src/bond_bpm_zero.rst
+++ b/doc/src/bond_bpm_zero.rst
@@ -41,7 +41,7 @@ Examples
 Description
 """""""""""
 
-.. versionadded:: TBD
+.. versionadded:: 2Sep2026
 
 The *bpm/zero* bond style is the :doc:`BPM package <Howto_bpm>` analogue of
 :doc:`bond_style zero <bond_zero>`: it stores the initial reference state
diff --git a/doc/src/bond_table.rst b/doc/src/bond_table.rst
index 1924774693d..3e0cdb22fc0 100644
--- a/doc/src/bond_table.rst
+++ b/doc/src/bond_table.rst
@@ -1,10 +1,11 @@
 .. index:: bond_style table
+.. index:: bond_style table/kk
 .. index:: bond_style table/omp
 
 bond_style table command
 ========================
 
-Accelerator Variants: *table/omp*
+Accelerator Variants: *table/kk*, *table/omp*
 
 Syntax
 """"""
diff --git a/doc/src/compute.rst b/doc/src/compute.rst
index 4c2db5dc972..ab38098ad09 100644
--- a/doc/src/compute.rst
+++ b/doc/src/compute.rst
@@ -235,6 +235,7 @@ The individual style names on the :doc:`Commands compute <Commands_compute>` pag
 * :doc:`fabric <compute_fabric>` - calculates fabric tensors from pair interactions
 * :doc:`fep <compute_fep>` - compute free energies for alchemical transformation from perturbation theory
 * :doc:`fep/ta <compute_fep_ta>` - compute free energies for a test area perturbation
+* :doc:`frenkel <compute_frenkel>` - identify point defects by Wigner-Seitz analysis
 * :doc:`force/tally <compute_tally>` - force between two groups of atoms via the tally callback mechanism
 * :doc:`fragment/atom <compute_cluster_atom>` - fragment ID for each atom
 * :doc:`gaussian/grid/local <compute_gaussian_grid_local>` - local array of Gaussian atomic contributions on a regular grid
diff --git a/doc/src/compute_angmom_chunk.rst b/doc/src/compute_angmom_chunk.rst
index 3c998d7e7ff..362a685e5b0 100644
--- a/doc/src/compute_angmom_chunk.rst
+++ b/doc/src/compute_angmom_chunk.rst
@@ -42,7 +42,7 @@ atoms in the chunk around the center-of-mass of the chunk.  The
 calculation includes all effects due to atoms passing through periodic
 boundaries.
 
-.. versionchanged:: TBD
+.. versionchanged:: 2Sep2026
 
 For :doc:`finite-size particles <Howto_spherical>` the intrinsic (spin)
 angular momentum of each particle is now added: sphere and line
diff --git a/doc/src/compute_centro_atom.rst b/doc/src/compute_centro_atom.rst
index 5601969c3be..498a4d26bb0 100644
--- a/doc/src/compute_centro_atom.rst
+++ b/doc/src/compute_centro_atom.rst
@@ -1,10 +1,11 @@
 .. index:: compute centro/atom
+.. index:: compute centro/atom/kk
 .. index:: compute centro/atom/omp
 
 compute centro/atom command
 ===========================
 
-Accelerator Variants: *centro/atom/omp*
+Accelerator Variants: *centro/atom/kk*, *centro/atom/omp*
 
 Syntax
 """"""
diff --git a/doc/src/compute_com.rst b/doc/src/compute_com.rst
index 4645135cacc..f17e59e18c7 100644
--- a/doc/src/compute_com.rst
+++ b/doc/src/compute_com.rst
@@ -1,8 +1,11 @@
 .. index:: compute com
+.. index:: compute com/kk
 
 compute com command
 ===================
 
+Accelerator Variants: *com/kk*
+
 Syntax
 """"""
 
@@ -52,6 +55,8 @@ page for an overview of LAMMPS output options.
 The vector values are "intensive".  The vector values will be in
 distance :doc:`units <units>`.
 
+.. include:: accel_styles.rst
+
 Restrictions
 """"""""""""
 none
diff --git a/doc/src/compute_composition_atom.rst b/doc/src/compute_composition_atom.rst
index 4b68e7c79e6..8028869277a 100644
--- a/doc/src/compute_composition_atom.rst
+++ b/doc/src/compute_composition_atom.rst
@@ -1,10 +1,11 @@
 .. index:: compute composition/atom
 .. index:: compute composition/atom/kk
+.. index:: compute composition/atom/omp
 
 compute composition/atom command
 ================================
 
-Accelerator Variants: *composition/atom/kk*
+Accelerator Variants: *composition/atom/kk*, *composition/atom/omp*
 
 Syntax
 """"""
diff --git a/doc/src/compute_contact_atom.rst b/doc/src/compute_contact_atom.rst
index b7ed062ff67..1f5e16ebd96 100644
--- a/doc/src/compute_contact_atom.rst
+++ b/doc/src/compute_contact_atom.rst
@@ -1,8 +1,11 @@
 .. index:: compute contact/atom
+.. index:: compute contact/atom/omp
 
 compute contact/atom command
 ============================
 
+Accelerator Variants: *contact/atom/omp*
+
 Syntax
 """"""
 
@@ -50,6 +53,10 @@ overview of LAMMPS output options.
 The per-atom vector values will be a number :math:`\ge 0.0`, as explained
 above.
 
+----------
+
+.. include:: accel_styles.rst
+
 Restrictions
 """"""""""""
 
diff --git a/doc/src/compute_entropy_atom.rst b/doc/src/compute_entropy_atom.rst
index d133e893053..b6e7b8a50be 100644
--- a/doc/src/compute_entropy_atom.rst
+++ b/doc/src/compute_entropy_atom.rst
@@ -1,10 +1,11 @@
 .. index:: compute entropy/atom
+.. index:: compute entropy/atom/kk
 .. index:: compute entropy/atom/omp
 
 compute entropy/atom command
 ============================
 
-Accelerator Variants: *entropy/atom/omp*
+Accelerator Variants: *entropy/atom/kk*, *entropy/atom/omp*
 
 Syntax
 """"""
diff --git a/doc/src/compute_erotate_sphere_atom.rst b/doc/src/compute_erotate_sphere_atom.rst
index 4249df33c31..ec88ee4a606 100644
--- a/doc/src/compute_erotate_sphere_atom.rst
+++ b/doc/src/compute_erotate_sphere_atom.rst
@@ -1,10 +1,11 @@
 .. index:: compute erotate/sphere/atom
+.. index:: compute erotate/sphere/atom/kk
 .. index:: compute erotate/sphere/atom/omp
 
 compute erotate/sphere/atom command
 ===================================
 
-Accelerator Variants: *erotate/sphere/atom/omp*
+Accelerator Variants: *erotate/sphere/atom/kk*, *erotate/sphere/atom/omp*
 
 Syntax
 """"""
diff --git a/doc/src/compute_frenkel.rst b/doc/src/compute_frenkel.rst
new file mode 100644
index 00000000000..0230e3e03ae
--- /dev/null
+++ b/doc/src/compute_frenkel.rst
@@ -0,0 +1,427 @@
+.. index:: compute frenkel
+
+compute frenkel command
+=======================
+
+Syntax
+""""""
+
+.. code-block:: LAMMPS
+
+   compute ID group-ID frenkel keyword value ...
+
+* ID, group-ID are documented in :doc:`compute <compute>` command
+* frenkel = style name of this compute command
+* zero or more keyword/value pairs may be appended
+* keyword = *drvac* or *drint* or *region* or *rescale* or *site_file*
+
+  .. parsed-literal::
+
+       *drvac* value = distance for including vacancies in a cluster (unitless multiple of nearest neighbor distance)
+       *drint* value = distance for including interstitials in a cluster (unitless multiple of nearest neighbor distance)
+       *region* value = ID of a region (or *none*) to restrict the reference sites to
+       *rescale* value = *yes* or *no* to co-scale the reference sites with the box
+       *site_file* value = name of a file with explicit "x y z" site coordinates (or *none*)
+
+Examples
+""""""""
+
+.. code-block:: LAMMPS
+
+   compute 1 all frenkel
+
+   compute def all frenkel drvac 1.6 drint 1.9 rescale yes
+   compute sub all frenkel region inner site_file sites.txt
+
+Description
+"""""""""""
+
+.. versionadded:: 2Sep2026
+
+Define a computation that identifies point defects in a crystal by
+Wigner-Seitz analysis and counts the number of vacancies and
+interstitials (i.e.\ the number of Frenkel pairs) on the fly, without
+post-processing.  This is useful for following radiation-damage cascades,
+thermal defect formation, or any process that creates or annihilates
+point defects.
+
+The reference lattice is taken from the most recently defined
+:doc:`lattice <lattice>` command: the compute generates one lattice site
+at every basis point of every unit cell that lies inside the simulation
+box (exactly as :doc:`create_atoms <create_atoms>` would, but without
+adding any atoms to the system).  Each atom in the compute group is then
+assigned to the nearest lattice site.  Atoms that are not in the compute
+group are ignored and never count as occupants of a lattice site; this
+can be used, for example, to exclude gas atoms such as helium in
+tungsten from the analysis.  A site with no atoms is a *vacancy*; a site
+with two atoms holds an *interstitial*; a site with more than two atoms
+is counted as an interstitial and additionally flagged as *irregular*.
+
+.. figure:: JPG/frenkel-diagram.png
+   :figwidth: 50%
+   :align: center
+
+   Schematic depiction of a Frenkel pair: an atom is displaced
+   from its lattice site leaving a vacancy and gets squeezed in
+   between the atoms of neighboring occupied lattice sites
+
+The Wigner-Seitz cell of a lattice site is the region of space that is
+closer to that site than to any other site.  Assigning every atom to its
+nearest reference site is therefore the same as assigning it to the
+Wigner-Seitz cell it falls into, and the occupancy of a site is the
+number of atoms that end up in its cell.  Since the cells fill space
+without gaps or overlaps, every atom is assigned to exactly one of them.
+This construction is also known as a `Voronoi tessellation
+<https://en.wikipedia.org/wiki/Voronoi_diagram>`_ of the lattice sites,
+and is the same one that :doc:`compute voronoi/atom
+<compute_voronoi_atom>` applies to the atoms themselves.  A more detailed
+description can be found on the corresponding `Wikipedia page
+<https://en.wikipedia.org/wiki/Wigner%E2%80%93Seitz_cell>`_.
+
+.. figure:: JPG/frenkel-ws-2d.png
+   :figwidth: 60%
+   :align: center
+
+   Wigner-Seitz cells of a two-dimensional lattice.  Each cell is bounded
+   by the planes that cut the connections to the neighboring sites
+   (dashed) in half at a right angle, so the shape of the cell follows
+   from the lattice alone: shearing the lattice by half a cell turns the
+   square cell into a hexagonal one.  A Wigner-Seitz cell covers the same
+   area (in three dimensions, the same volume) as a primitive unit cell,
+   but it is centered on a lattice site and has the full symmetry of the
+   lattice.
+
+.. figure:: JPG/frenkel-ws-3d.png
+   :figwidth: 60%
+   :align: center
+
+   Wigner-Seitz cells of the three cubic lattices.  The three cells are
+   drawn at a common size and are not to scale relative to each other.
+
+To find the nearest reference site of an atom quickly, the sites of each
+processor are sorted into a regular grid of bins, in the same way a
+neighbor list is built.  An atom is mapped to its bin, the closest site
+in that bin is picked, and the list of neighboring sites of that site,
+which is built from the same bins, is followed until no closer site is
+found.  Whether the atom is really inside the Wigner-Seitz cell of that
+site is then confirmed with the bisecting planes described above.  The
+bins and the lists of neighboring sites are set up once at the beginning
+of a run and rebuilt only when the simulation box changes.
+
+Nearby defective sites (0 or 2+ atoms) are further grouped into
+clusters.  Two defective sites are connected when they are closer to
+each other than *drvac* if the second site is empty, or closer than
+*drint* if it holds more than one atom.  A cluster is a group of
+defective sites that are connected in this way, either directly or
+through other defective sites of the same cluster.  Every defective site
+therefore belongs to exactly one cluster and the clusters do not
+overlap.  A cluster is identified by the smallest atom ID among its
+sites, and its position is the average of the positions of its sites.
+
+The size of a cluster is the number of its interstitials minus the number
+of its vacancies, so the sign of the size distinguishes interstitial-type
+from vacancy-type clusters, and a cluster with as many vacancies as
+interstitials has a size of zero.  A site holding more than two atoms
+counts as one interstitial, not as one per extra atom.  Note that the
+identification and counting of the vacancies and interstitials themselves
+depends only on the number of atoms at each site, not on this clustering
+or the two distances.
+
+The optional keywords listed above adjust the settings of the analysis.
+
+The *drvac* and *drint* distances are specified as unitless multiples of
+the nearest neighbor distance of the reference lattice, not in distance
+units, so that the same setting has the same meaning for different
+lattices and different lattice constants.  They default to 1.5 and 1.82,
+respectively.  With those values a vacancy is connected to defects in
+the first two neighbor shells and a multiply occupied site to defects in
+the first three, and this is the case for simple cubic, bcc, and fcc
+lattices alike; the larger value for interstitials accounts for their
+spatially more extended configurations such as dumbbells.  The nearest
+neighbor distance and the resulting two distances are printed at the
+beginning of each run.  With *rescale yes* they follow the box, so that
+they remain the same multiples of the nearest neighbor distance of the
+rescaled reference lattice.
+
+Use the *region* keyword to exclude reference sites where no atoms are
+expected.  This is strongly recommended when parts of the simulation box
+are empty, for example the vacuum above a free surface in a non-periodic
+dimension, since otherwise every site in the empty space is counted as a
+vacancy.  Such a mistake is not detected as such, but a warning is
+printed when more than 20 percent of the reference sites are found to be
+empty, which also catches a reference lattice that does not match the
+crystalline structure of the atoms.
+
+Use *rescale yes* when the box changes size during the run (for example
+under :doc:`fix npt <fix_nh>` or while heating), so that the reference
+sites expand and contract with the box and thermal expansion is not
+mistaken for defect formation.  A warning is printed when the size of the
+box changes during a run while *rescale* is not enabled.
+
+The reference sites never follow a change of the box *shape*, so shearing
+the box is not supported.  A warning is printed when the box shape will
+change during a run, and combining a shearing box with *rescale yes* is
+an error.
+
+With the *site_file* keyword the reference sites are not generated from
+the lattice but read from the given text file, which must contain one
+site per line as three coordinates "x y z" (anything following a "#"
+character is ignored).  Blank lines and comment-only lines are skipped.
+This allows using a reference structure that is not a perfect lattice,
+for example the relaxed atom positions from the beginning of a
+simulation.  A :doc:`lattice <lattice>` command is still required, since
+the shape of the Wigner-Seitz cells and the nearest neighbor distance
+that *drvac* and *drint* refer to are derived from it.
+
+.. note::
+
+   The lattice must match the crystal that the atoms actually occupy.
+   If the lattice spacing or orientation is wrong, essentially every
+   atom will be flagged as a defect.  For a crystal at finite
+   temperature it is usually best to use the thermally expanded lattice
+   constant (or *rescale yes*), and to analyze the inherent structure (a
+   quenched or minimized snapshot) when the thermal displacements are
+   large.
+
+In a restarted simulation this compute behaves like any other compute:
+the :doc:`lattice <lattice>` and compute commands must be repeated in
+the input script and the reference sites are then regenerated at the
+beginning of the run.  With *rescale yes* the lattice constant must be
+chosen to match the size of the box stored in the restart file.
+
+This compute is described in :ref:`(Hammond) <compute-frenkel-Hammond>`.
+
+Output info
+"""""""""""
+
+This compute calculates a global vector of length 3, a global array, a
+per-atom vector, and a local array.
+
+The **global vector** holds, in order, the number of vacancies, the
+number of interstitials, and the number of irregular sites (sites with
+more than two atoms), each summed over all MPI processes.  Thus
+``c_ID[1]`` is the number of Frenkel pairs, provided the crystal has no
+sources or sinks for defects such as free surfaces or pre-existing
+vacancies, since only then is the number of vacancies equal to the number
+of interstitials.
+
+The **global array** has 2 rows and 20 columns and is a histogram of the
+defect cluster sizes: row 1 counts vacancy clusters and row 2 counts
+interstitial clusters, with column *k* holding the number of clusters
+with a net content of *k* defects (clusters larger than 20 are added to
+the last column).  Clusters containing as many vacancies as
+interstitials, i.e. Frenkel pairs that are about to recombine, have a
+net size of zero and are not included in the histogram.
+
+The **per-atom vector** is the distance of each atom from its nearest
+lattice site, which can be used to color atoms in a :doc:`dump image
+<dump_image>` or to select displaced atoms.  For atoms outside the
+compute group the value is 0.0.
+
+The **local array** has 5 columns and one row per defect cluster owned by
+the MPI process: the cluster ID, the cluster size (negative for vacancy
+clusters, positive for interstitial clusters), and the *x*, *y*, *z*
+coordinates of the cluster center, i.e. the average position of the
+defective sites that make up the cluster.  To avoid double counting, a cluster
+is stored only on the process whose subdomain contains its center.  The
+array can be written with the :doc:`dump local <dump>` command.
+
+The following excerpt from a displacement-cascade simulation in bcc iron
+started by giving a 2 keV recoil to a primary knock-on atom (PKA) uses
+compute frenkel to count and visualize the created Frenkel pairs.
+
+.. code-block:: LAMMPS
+
+   lattice      bcc 2.8553                     # reference lattice for the WS analysis
+   compute      ke all ke/atom
+   compute      fr all frenkel
+   variable     vizstep index 100
+   variable     hot atom c_ke>0.5
+   variable     acol atom log(c_ke)
+   group        hot dynamic all var hot every ${vizstep}
+
+   fix          spheres all graphics/objects ${vizstep} &
+                   sphere 1 32.0 10.0 0.0 2.0 &
+                   sphere 2 50.0 20.0 0.0 2.0
+   fix          label   all graphics/labels  ${vizstep} &
+                   text "Frenkel pairs: $(c_fr[1]:% 4.0f)    Simulation time: $(time:% 5.1f) ps" &
+                   400 50 0 size 30 &
+                colorscale viz "log(kinetic energy / eV)" 700 400 0 vertical length 600 tics 10 &
+                text "Vacancy" 280 185 0 size 30  &
+                text "Interstitial" 300 115 0 size 30
+   variable     acol atom log(c_ke)*v_hot
+
+   dump         viz hot image 100 frenkel-*.png v_acol type size 800 800 &
+                    zoom 2.0 view 70 30 center s 0.5 0.5 0.4 &
+                    shiny 0.2 fsaa yes box no 0.0 axes yes 0.5 0.05 &
+                    compute fr type 0 2 fix label type 1 0 fix spheres type 0 0
+
+   dump_modify  viz pad 6 backcolor black backcolor2 white element Fe Fe Fe O &
+                adiam * 2.5  color map2 0.342 0.062 0.429 color map3 0.736 0.216 0.330 &
+                amap -0.5 1 cf 0.0 3 min map2 0.5 map3 max pink &
+                acolor 1 steelblue acolor 2 darkgoldenrod
+
+.. |frenkel1| image:: JPG/frenkel-sim-0.2.png
+   :width: 33%
+
+.. |frenkel2| image:: JPG/frenkel-sim-1.0.png
+   :width: 33%
+
+.. |frenkel3| image:: JPG/frenkel-sim-2.5.png
+   :width: 33%
+
+
+|frenkel1|  |frenkel2|  |frenkel3|
+
+The images above are three snapshot images created by the LAMMPS input
+from above.  Shown are atoms with elevated kinetic energy (smaller
+spheres, colored by their kinetic energy on a logarithmic scale) and the
+Frenkel pairs (larger spheres, blue: vacancies, yellow: interstitials).
+The cascade of collisions spreads and briefly "melts" a small region
+(0.2 ps) whose kinetic energy then quickly dissipates into the
+surrounding crystal (1.0 ps) and the system relaxes and the lattice
+reconstructs so that only a small number of Frenkel pairs survive.
+
+Dump image info
+"""""""""""""""
+
+Compute *frenkel* can be used with the *compute* keyword of :doc:`dump
+image <dump_image>`.  It adds one sphere at the center of every defect
+cluster to the rendered image, so the spatial distribution of the damage
+is shown directly without an external visualization tool.
+
+Each sphere carries a color index of 1 for a vacancy cluster and 2 for an
+interstitial cluster.  With color style *type* or *element* these indices
+are mapped to the corresponding atom-type (or element) colors; with color
+style *const* all spheres use one color, which defaults to white and can
+be changed with :doc:`dump_modify ccolor <dump_image>`.  The opacity
+defaults to fully opaque and can be changed with *dump_modify ctrans*.
+
+To draw vacancies and interstitials in two distinct colors that are
+independent of the real atoms, define one or two extra atom types that no
+atoms actually use (give them a mass and a :doc:`pair_coeff <pair_coeff>`
+so the input is valid; since no atoms have those types they have no effect
+on the simulation) and color them with :doc:`dump_modify acolor
+<dump_image>`.  For example, with the metal atoms on type 3 and types 1
+and 2 reserved for the defect colors:
+
+.. code-block:: LAMMPS
+
+   compute fr all frenkel
+   dump    d all image 1000 defect.*.jpg type type adiam 0.5 compute fr type 0 0
+   dump_modify d acolor 1 blue acolor 2 red acolor 3 gray atrans 3 0.1
+
+Each cluster sphere is drawn with a diameter of 0.6 lattice spacings.
+The *cflag2* setting is added to that diameter, which allows to enlarge
+the markers; the *cflag1* setting is not used for spheres.
+
+
+Changes to compute frenkel since its publication
+""""""""""""""""""""""""""""""""""""""""""""""""
+
+This compute is derived from the implementation published in
+:ref:`(Hammond) <compute-frenkel-Hammond>`.  The Wigner-Seitz analysis
+itself is unchanged, but the command has been adapted to current LAMMPS
+conventions and its interface, one of its defaults, and its behavior in
+parallel differ from the published version.  Input scripts written for
+the published version therefore need to be adjusted.
+
+*Output instead of extra particles.*  The published version came with a
+companion *dump* style that wrote out the identified defects as if they
+were particles, which required setting aside an atom type and a group
+for them.  This version adds no particles and no dump style.  Instead the
+defect clusters are available as a local array that can be written with
+the :doc:`dump local <dump>` command, and they can be drawn directly with
+the *compute* keyword of :doc:`dump image <dump_image>`, as described
+above.  The *frenkelgroup* setting, which selected the group used for
+those particles, no longer exists.
+
+*The compute group is used.*  The published version analyzed all atoms.
+Here atoms outside the group of the compute are ignored and never count
+as occupants of a lattice site, which allows restricting the analysis to
+one species of a multi-component system, for example to the tungsten
+atoms of a tungsten crystal containing helium.
+
+*Settings are keywords of the compute command.*  The published version
+set *drvac*, *drint*, and the other options with the
+:doc:`compute_modify <compute_modify>` command.  They are now optional
+keywords of the compute command itself, as is customary for LAMMPS
+commands, and *compute_modify* no longer accepts them.
+
+*drvac and drint are unitless.*  The published version interpreted these
+two settings as distances and derived their defaults from the largest
+:doc:`lattice <lattice>` spacing.  For a lattice whose unit cell contains
+more than one site, however, the lattice spacing is not the distance
+between neighboring sites, and for a non-cubic unit cell there is no
+single lattice spacing at all.  They are therefore now multiples of the
+nearest neighbor distance of the reference lattice, with the defaults
+described above.  For a bcc lattice the defaults connect exactly the same
+neighbor shells as the published defaults did.  For an fcc lattice the
+published default for *drint* also reached the fourth neighbor shell,
+which the new default no longer does, and for a simple cubic lattice the
+published default for *drvac* only reached the first neighbor shell,
+while the new default reaches the second one as documented.
+
+*Corrections.*  Several defects were found and fixed while adapting the
+code: the exchange of information between processors could stall for a
+defect cluster spanning several processor subdomains; the analysis could
+report defects that are not there after the simulation box had changed
+its size; and large settings of *drvac* or *drint* could crash the
+calculation.
+
+*Error checks.*  Combinations that the analysis cannot handle, namely
+:doc:`comm_style tiled <comm_style>`, :doc:`fix balance <fix_balance>`,
+and *rescale yes* for a triclinic box, are now rejected with an error
+message.  A warning is printed when the simulation box changes during a
+run while *rescale* is not enabled, and when the communication cutoff is
+smaller than the distance this compute needs to search.
+
+Restrictions
+""""""""""""
+
+This compute is part of the EXTRA-COMPUTE package.  It is only enabled if
+LAMMPS was built with that package.  See the :doc:`Build package
+<Build_package>` page for more info.
+
+All atoms must have IDs and an :doc:`atom map <atom_modify>` must be
+defined (for example with ``atom_modify map array``).  A :doc:`lattice
+<lattice>` must be defined to provide the reference sites; a general
+triclinic lattice is not supported.
+
+The shape of the Wigner-Seitz cell is determined from the surroundings of
+the first site of the unit cell and then used for all sites.  This is
+exact when all sites of the lattice have the same surroundings, as for
+the simple cubic, body-centered cubic, and face-centered cubic lattices,
+and an approximation for a lattice whose unit cell contains sites with
+differently oriented surroundings, such as the diamond lattice.
+
+This compute cannot be used together with :doc:`comm_style tiled
+<comm_style>` or :doc:`fix balance <fix_balance>`, and the *rescale*
+option does not support triclinic simulation boxes.  Each of these is
+rejected with an error message.  A simulation box that changes its size
+or shape while *rescale* is not enabled, and a communication cutoff that
+is smaller than the distance this compute has to search, produce a
+warning.
+
+Related commands
+""""""""""""""""
+
+:doc:`dump local <dump>`, :doc:`dump image <dump_image>`,
+:doc:`compute cluster/atom <compute_cluster_atom>`,
+:doc:`compute voronoi/atom <compute_voronoi_atom>`,
+:doc:`lattice <lattice>`
+
+Default
+"""""""
+
+The *drvac* and *drint* distances default to 1.5 and 1.82 nearest
+neighbor distances, respectively; *region* = none, *rescale* = no,
+*site_file* = none.
+
+----------
+
+.. _compute-frenkel-Hammond:
+
+**(Hammond)** Hammond, "Parallel point defect identification in molecular
+dynamics simulations without post-processing: A compute and dump style for
+LAMMPS", Comput. Phys. Commun. 247, 106862 (2020).
diff --git a/doc/src/compute_group_group.rst b/doc/src/compute_group_group.rst
index facc8fecd33..c2991d36dc3 100644
--- a/doc/src/compute_group_group.rst
+++ b/doc/src/compute_group_group.rst
@@ -150,7 +150,7 @@ Not all pair styles can be evaluated in a pairwise mode as required by
 this compute.  For example, three-body and other many-body potentials,
 such as :doc:`Tersoff <pair_tersoff>` and
 :doc:`Stillinger-Weber <pair_sw>` cannot be used.  :doc:`EAM <pair_eam>`
-potentials will re-use previously computed embedding term contributions,
+potentials will reuse previously computed embedding term contributions,
 so the computed pairwise forces and energies are based on the whole
 system and not valid if particles have been moved since.
 
diff --git a/doc/src/compute_gyration.rst b/doc/src/compute_gyration.rst
index 7178857a97c..24a9a09199f 100644
--- a/doc/src/compute_gyration.rst
+++ b/doc/src/compute_gyration.rst
@@ -1,8 +1,11 @@
 .. index:: compute gyration
+.. index:: compute gyration/kk
 
 compute gyration command
 ========================
 
+Accelerator Variants: *gyration/kk*
+
 Syntax
 """"""
 
@@ -72,6 +75,8 @@ The scalar and vector values calculated by this compute are
 "intensive".  The scalar and vector values will be in distance and
 distance\ :math:`^2` :doc:`units <units>`, respectively.
 
+.. include:: accel_styles.rst
+
 Restrictions
 """"""""""""
 none
diff --git a/doc/src/compute_hexorder_atom.rst b/doc/src/compute_hexorder_atom.rst
index 4e91c2da782..2b096e5c316 100644
--- a/doc/src/compute_hexorder_atom.rst
+++ b/doc/src/compute_hexorder_atom.rst
@@ -1,10 +1,11 @@
 .. index:: compute hexorder/atom
+.. index:: compute hexorder/atom/kk
 .. index:: compute hexorder/atom/omp
 
 compute hexorder/atom command
 =============================
 
-Accelerator Variants: *hexorder/atom/omp*
+Accelerator Variants: *hexorder/atom/kk*, *hexorder/atom/omp*
 
 Syntax
 """"""
diff --git a/doc/src/compute_inertia.rst b/doc/src/compute_inertia.rst
index 7dcaa409e68..fcbd18b6b95 100644
--- a/doc/src/compute_inertia.rst
+++ b/doc/src/compute_inertia.rst
@@ -1,8 +1,11 @@
 .. index:: compute inertia
+.. index:: compute inertia/kk
 
 compute inertia command
 =======================
 
+Accelerator Variants: *inertia/kk*
+
 Syntax
 """"""
 
@@ -23,7 +26,7 @@ Examples
 Description
 """""""""""
 
-.. versionadded:: TBD
+.. versionadded:: 2Sep2026
 
 Define a computation that calculates the symmetric moment of inertia
 tensor of the group of atoms around its center of mass, including all
@@ -74,6 +77,8 @@ LAMMPS output options.
 The vector values calculated by this compute are "intensive".  The vector
 values will be in mass\*distance\ :math:`^2` :doc:`units <units>`.
 
+.. include:: accel_styles.rst
+
 Restrictions
 """"""""""""
 
diff --git a/doc/src/compute_inertia_chunk.rst b/doc/src/compute_inertia_chunk.rst
index 8350f1b146e..8715fbe406c 100644
--- a/doc/src/compute_inertia_chunk.rst
+++ b/doc/src/compute_inertia_chunk.rst
@@ -41,7 +41,7 @@ tensor for each chunk, ordered
 :math:`I_{xx},I_{yy},I_{zz},I_{xy},I_{yz},I_{xz}`.  The calculation
 includes all effects due to atoms passing through periodic boundaries.
 
-.. versionchanged:: TBD
+.. versionchanged:: 2Sep2026
 
 For :doc:`finite-size particles <Howto_spherical>` (finite-size spheres,
 ellipsoids, superellipsoids, line segments, triangles, and body
diff --git a/doc/src/compute_ke.rst b/doc/src/compute_ke.rst
index 1e96488ca24..fd4dff4b29f 100644
--- a/doc/src/compute_ke.rst
+++ b/doc/src/compute_ke.rst
@@ -1,8 +1,11 @@
 .. index:: compute ke
+.. index:: compute ke/kk
 
 compute ke command
 ==================
 
+Accelerator Variants: *ke/kk*
+
 Syntax
 """"""
 
@@ -55,6 +58,8 @@ for an overview of LAMMPS output options.
 The scalar value calculated by this compute is "extensive".  The
 scalar value will be in energy :doc:`units <units>`.
 
+.. include:: accel_styles.rst
+
 Restrictions
 """"""""""""
 none
diff --git a/doc/src/compute_ke_atom.rst b/doc/src/compute_ke_atom.rst
index 085fc365f0d..cc3da1b31d3 100644
--- a/doc/src/compute_ke_atom.rst
+++ b/doc/src/compute_ke_atom.rst
@@ -1,10 +1,11 @@
 .. index:: compute ke/atom
+.. index:: compute ke/atom/kk
 .. index:: compute ke/atom/omp
 
 compute ke/atom command
 =======================
 
-Accelerator Variants: *ke/atom/omp*
+Accelerator Variants: *ke/atom/kk*, *ke/atom/omp*
 
 Syntax
 """"""
diff --git a/doc/src/compute_rheo_property_atom.rst b/doc/src/compute_rheo_property_atom.rst
index a4c55ebf3b8..109c40db70a 100644
--- a/doc/src/compute_rheo_property_atom.rst
+++ b/doc/src/compute_rheo_property_atom.rst
@@ -136,7 +136,7 @@ Related commands
 :doc:`fix rheo/viscosity <fix_rheo_viscosity>`,
 :doc:`fix rheo/pressure <fix_rheo_pressure>`,
 :doc:`fix rheo/thermal <fix_rheo_thermal>`,
-:doc:`fix rheo/oxdiation <fix_rheo_oxidation>`,
+:doc:`fix rheo/oxdation <fix_rheo_oxidation>`,
 :doc:`fix rheo <fix_rheo>`
 
 Default
diff --git a/doc/src/compute_stress_atom.rst b/doc/src/compute_stress_atom.rst
index 6c4e0b690c7..15e5fe4539a 100644
--- a/doc/src/compute_stress_atom.rst
+++ b/doc/src/compute_stress_atom.rst
@@ -276,6 +276,8 @@ i.e. the kspace_style command in LAMMPS.  It also does not implement the
 following fixes which add rigid-body constraints:
 :doc:`fix rigid/* <fix_rigid>` and the OpenMP accelerated version of :doc:`fix rigid/small <fix_rigid>`,
 while all other :doc:`fix rigid/*/small <fix_rigid>` are implemented.
+The KOKKOS version of :doc:`fix shake <fix_shake>` is not implemented
+either, while the non-accelerated version is.
 
 LAMMPS will generate an error if one of these options is included in
 your model.  Extension of centroid stress calculations to these force
diff --git a/doc/src/compute_temp.rst b/doc/src/compute_temp.rst
index f0655d693d7..59c513ca152 100644
--- a/doc/src/compute_temp.rst
+++ b/doc/src/compute_temp.rst
@@ -50,7 +50,7 @@ Boltzmann constant, and :math:`T` is the resulting computed temperature.
 
 A symmetric tensor, stored as a six-element vector, is also calculated
 by this compute for use in the computation of a pressure tensor by the
-:doc:`compute pressue <compute_pressure>` command.  The formula for
+:doc:`compute pressure <compute_pressure>` command.  The formula for
 the components of the tensor is the same as the above expression for
 :math:`E_\mathrm{kin}`, except that the 1/2 factor is NOT included and
 the :math:`v_i^2` is replaced by :math:`v_{i,x} v_{i,y}` for the
diff --git a/doc/src/compute_temp_asphere.rst b/doc/src/compute_temp_asphere.rst
index d2af4278ad3..6ef67f4e2bf 100644
--- a/doc/src/compute_temp_asphere.rst
+++ b/doc/src/compute_temp_asphere.rst
@@ -93,7 +93,7 @@ are ordered :math:`xx`, :math:`yy`, :math:`zz`, :math:`xy`, :math:`xz`,
 
 A symmetric tensor, stored as a six-element vector, is also calculated
 by this compute for use in the computation of a pressure tensor by the
-:doc:`compute pressue <compute_pressure>` command.  The formula for the
+:doc:`compute pressure <compute_pressure>` command.  The formula for the
 components of the tensor is the same as the above expression for
 :math:`E_\mathrm{kin}`, except that the 1/2 factor is NOT included and
 the :math:`v_i^2` and :math:`\omega^2` are replaced by :math:`v_x v_y`
diff --git a/doc/src/compute_temp_body.rst b/doc/src/compute_temp_body.rst
index ef536c1af7c..2df83482c7e 100644
--- a/doc/src/compute_temp_body.rst
+++ b/doc/src/compute_temp_body.rst
@@ -64,7 +64,7 @@ is its angular velocity, which is computed from its angular momentum.
 
 A symmetric tensor, stored as a six-element vector, is also calculated
 by this compute for use in the computation of a pressure tensor by the
-:doc:`compute pressue <compute_pressure>` command.  The formula for
+:doc:`compute pressure <compute_pressure>` command.  The formula for
 the components of the tensor is the same as the above expression for
 :math:`E_\mathrm{kin}`, except that the 1/2 factor is NOT included and
 the :math:`v_i^2` and :math:`\omega^2` are replaced by :math:`v_x v_y`
diff --git a/doc/src/compute_temp_chunk.rst b/doc/src/compute_temp_chunk.rst
index 3d97ad1699f..4d757aab2a1 100644
--- a/doc/src/compute_temp_chunk.rst
+++ b/doc/src/compute_temp_chunk.rst
@@ -129,7 +129,7 @@ all its atoms were moving with the velocity of the center-of-mass of
 the chunk.
 
 The *internal* value calculates the internal kinetic energy of each
-chunk.  The interal KE is summed over the atoms in the chunk using an
+chunk.  The internal KE is summed over the atoms in the chunk using an
 internal "thermal" velocity for each atom, which is its velocity minus
 the center-of-mass velocity of the chunk.
 
diff --git a/doc/src/compute_temp_com.rst b/doc/src/compute_temp_com.rst
index d941b159db0..60360b9bdbc 100644
--- a/doc/src/compute_temp_com.rst
+++ b/doc/src/compute_temp_com.rst
@@ -49,7 +49,7 @@ the Boltzmann constant, and :math:`T` is the absolute temperature.
 
 A symmetric tensor, stored as a six-element vector, is also calculated
 by this compute for use in the computation of a pressure tensor by the
-:doc:`compute pressue <compute_pressure>` command.  The formula for
+:doc:`compute pressure <compute_pressure>` command.  The formula for
 the components of the tensor is the same as the above expression for
 :math:`E_\mathrm{kin}`, except that the 1/2 factor is NOT included and
 the :math:`v_i^2` is replaced by :math:`v_{i,x} v_{i,y}` for the
diff --git a/doc/src/compute_temp_cs.rst b/doc/src/compute_temp_cs.rst
index 4908b127970..2b6409d5c2a 100644
--- a/doc/src/compute_temp_cs.rst
+++ b/doc/src/compute_temp_cs.rst
@@ -69,7 +69,7 @@ core/shell pair the atom is part of.
 
 A symmetric tensor, stored as a six-element vector, is also calculated
 by this compute for use in the computation of a pressure tensor by the
-:doc:`compute pressue <compute_pressure>` command.  The formula for the
+:doc:`compute pressure <compute_pressure>` command.  The formula for the
 components of the tensor is the same as the above expression for
 :math:`E_\mathrm{kin}`, except that the 1/2 factor is NOT included and
 the :math:`v_i^2` is replaced by :math:`v_{i,x} v_{i,y}` for the
diff --git a/doc/src/compute_temp_deform.rst b/doc/src/compute_temp_deform.rst
index 04619e16e39..32af910e4f9 100644
--- a/doc/src/compute_temp_deform.rst
+++ b/doc/src/compute_temp_deform.rst
@@ -115,7 +115,7 @@ streaming component removed.
 
 A symmetric tensor, stored as a six-element vector, is also calculated
 by this compute for use in the computation of a pressure tensor by the
-:doc:`compute pressue <compute_pressure>` command.  The formula for
+:doc:`compute pressure <compute_pressure>` command.  The formula for
 the components of the tensor is also dictated by the internal temperature
 compute. With :doc:`compute temp <compute_temp>` it is the same as the
 above expression for :math:`E_\mathrm{kin}`, except that the 1/2 factor
diff --git a/doc/src/compute_temp_partial.rst b/doc/src/compute_temp_partial.rst
index ac24539f1f3..620020af44b 100644
--- a/doc/src/compute_temp_partial.rst
+++ b/doc/src/compute_temp_partial.rst
@@ -1,8 +1,11 @@
 .. index:: compute temp/partial
+.. index:: compute temp/partial/kk
 
 compute temp/partial command
 ============================
 
+Accelerator Variants: *temp/partial/kk*
+
 Syntax
 """"""
 
@@ -98,6 +101,10 @@ vector values are "extensive".
 The scalar value is in temperature :doc:`units <units>`.  The vector
 values are in energy :doc:`units <units>`.
 
+----------
+
+.. include:: accel_styles.rst
+
 Restrictions
 """"""""""""
 none
diff --git a/doc/src/compute_temp_profile.rst b/doc/src/compute_temp_profile.rst
index 9f6bbfc89cb..cf4ef1807d3 100644
--- a/doc/src/compute_temp_profile.rst
+++ b/doc/src/compute_temp_profile.rst
@@ -1,8 +1,11 @@
 .. index:: compute temp/profile
+.. index:: compute temp/profile/kk
 
 compute temp/profile command
 ============================
 
+Accelerator Variants: *temp/profile/kk*
+
 Syntax
 """"""
 
@@ -100,7 +103,7 @@ is *not* subtracted. This can be altered using the *extra* option of the
 If the *out* keyword is used with a *tensor* value, which is the
 default, then a symmetric tensor, stored as a six-element vector, is
 also calculated by this compute for use in the computation of a
-pressure tensor by the :doc:`compute pressue <compute_pressure>`
+pressure tensor by the :doc:`compute pressure <compute_pressure>`
 command.  The formula for the components of the tensor is the same as
 the above expression for :math:`E_\mathrm{kin}`, except that the 1/2
 factor is NOT included and the :math:`v_i^2` is replaced by
@@ -198,6 +201,10 @@ values are in energy :doc:`units <units>`.  The first column of array
 values are counts; the values in the second column will be in
 temperature :doc:`units <units>`.
 
+----------
+
+.. include:: accel_styles.rst
+
 Restrictions
 """"""""""""
 
diff --git a/doc/src/compute_temp_ramp.rst b/doc/src/compute_temp_ramp.rst
index 073d7fabe64..93f33d55690 100644
--- a/doc/src/compute_temp_ramp.rst
+++ b/doc/src/compute_temp_ramp.rst
@@ -1,8 +1,11 @@
 .. index:: compute temp/ramp
+.. index:: compute temp/ramp/kk
 
 compute temp/ramp command
 =========================
 
+Accelerator Variant: *temp/ramp/kk*
+
 Syntax
 """"""
 
@@ -65,7 +68,7 @@ command must have been previously used to define the lattice spacing.
 
 A symmetric tensor, stored as a six-element vector, is also calculated
 by this compute for use in the computation of a pressure tensor by the
-:doc:`compute pressue <compute_pressure>` command.  The formula for
+:doc:`compute pressure <compute_pressure>` command.  The formula for
 the components of the tensor is the same as the above expression for
 :math:`E_\mathrm{kin}`, except that the 1/2 factor is NOT included and
 the :math:`v_i^2` is replaced by :math:`v_{i,x} v_{i,y}` for the
@@ -117,6 +120,10 @@ vector values are "extensive".
 The scalar value is in temperature :doc:`units <units>`.  The vector
 values are in energy :doc:`units <units>`.
 
+----------
+
+.. include:: accel_styles.rst
+
 Restrictions
 """"""""""""
 none
diff --git a/doc/src/compute_temp_region.rst b/doc/src/compute_temp_region.rst
index c1a0962b468..58b12fd13da 100644
--- a/doc/src/compute_temp_region.rst
+++ b/doc/src/compute_temp_region.rst
@@ -1,8 +1,11 @@
 .. index:: compute temp/region
+.. index:: compute temp/region/kk
 
 compute temp/region command
 ===========================
 
+Accelerator Variant: *temp/region/kk*
+
 Syntax
 """"""
 
@@ -51,7 +54,7 @@ the Boltzmann constant, and :math:`T` temperature.
 
 A symmetric tensor, stored as a six-element vector, is also calculated
 by this compute for use in the computation of a pressure tensor by the
-:doc:`compute pressue <compute_pressure>` command.  The formula for
+:doc:`compute pressure <compute_pressure>` command.  The formula for
 the components of the tensor is the same as the above expression for
 :math:`E_\mathrm{kin}`, except that the 1/2 factor is NOT included and
 the :math:`v_i^2` is replaced by :math:`v_{i,x} v_{i,y}` for the
@@ -111,9 +114,15 @@ vector values are "extensive".
 The scalar value is in temperature :doc:`units <units>`.  The vector
 values are in energy :doc:`units <units>`.
 
+----------
+
+.. include:: accel_styles.rst
+
 Restrictions
 """"""""""""
-none
+
+The *temp/region/kk* accelerator variant requires a KOKKOS-enabled
+region style (see the :doc:`region <region>` command).
 
 Related commands
 """"""""""""""""
diff --git a/doc/src/compute_temp_rotate.rst b/doc/src/compute_temp_rotate.rst
index 7fab9a13259..379c8cf1a5a 100644
--- a/doc/src/compute_temp_rotate.rst
+++ b/doc/src/compute_temp_rotate.rst
@@ -45,7 +45,7 @@ constant, and :math:`T` is the absolute temperature.
 
 A symmetric tensor, stored as a six-element vector, is also calculated
 by this compute for use in the computation of a pressure tensor by the
-:doc:`compute pressue <compute_pressure>` command.  The formula for
+:doc:`compute pressure <compute_pressure>` command.  The formula for
 the components of the tensor is the same as the above expression for
 :math:`E_\mathrm{kin}`, except that the 1/2 factor is NOT included and
 the :math:`v_i^2` is replaced by :math:`v_{i,x} v_{i,y}` for the
diff --git a/doc/src/compute_temp_sphere.rst b/doc/src/compute_temp_sphere.rst
index 747bcdb1d3c..3c5cff93f69 100644
--- a/doc/src/compute_temp_sphere.rst
+++ b/doc/src/compute_temp_sphere.rst
@@ -82,7 +82,7 @@ vector are ordered :math:`xx`, :math:`yy`, :math:`zz`, :math:`xy`,
 
 A symmetric tensor, stored as a six-element vector, is also calculated
 by this compute for use in the computation of a pressure tensor by the
-:doc:`compute pressue <compute_pressure>` command.  The formula for
+:doc:`compute pressure <compute_pressure>` command.  The formula for
 the components of the tensor is the same as the above expression for
 :math:`E_\mathrm{kin}`, except that the 1/2 factor is NOT included and
 the :math:`v_i^2` and :math:`\omega^2` are replaced by :math:`v_x v_y`
diff --git a/doc/src/compute_viscosity_cos.rst b/doc/src/compute_viscosity_cos.rst
index 38900cf39be..a8bde401864 100644
--- a/doc/src/compute_viscosity_cos.rst
+++ b/doc/src/compute_viscosity_cos.rst
@@ -88,7 +88,7 @@ constant, and :math:`T` is the absolute temperature.
 
 A symmetric tensor, stored as a six-element vector, is also calculated
 by this compute for use in the computation of a pressure tensor by the
-:doc:`compute pressue <compute_pressure>` command.  The formula for
+:doc:`compute pressure <compute_pressure>` command.  The formula for
 the components of the tensor is the same as the above expression for
 :math:`E_\mathrm{kin}`, except that the 1/2 factor is NOT included and
 the :math:`v_i^2` is replaced by :math:`v_{i,x} v_{i,y}` for the
diff --git a/doc/src/dihedral_table.rst b/doc/src/dihedral_table.rst
index 188f8fb820c..e4a98432529 100644
--- a/doc/src/dihedral_table.rst
+++ b/doc/src/dihedral_table.rst
@@ -1,17 +1,19 @@
 .. index:: dihedral_style table
+.. index:: dihedral_style table/kk
 .. index:: dihedral_style table/omp
 .. index:: dihedral_style table/cut
+.. index:: dihedral_style table/cut/kk
 .. index:: dihedral_style table/cut/omp
 
 dihedral_style table command
 ============================
 
-Accelerator Variants: *table/omp*
+Accelerator Variants: *table/kk*, *table/omp*
 
 dihedral_style table/cut command
 ================================
 
-Accelerator Variants: *table/cut/omp*
+Accelerator Variants: *table/cut/kk*, *table/cut/omp*
 
 Syntax
 """"""
diff --git a/doc/src/dump.rst b/doc/src/dump.rst
index 7b74c32d5f8..d6606bf7a97 100644
--- a/doc/src/dump.rst
+++ b/doc/src/dump.rst
@@ -509,7 +509,7 @@ specified it is encoded in the VTK file as a vector quantity (for each
 grid cell).  The filename for this style must include a "\*" wildcard
 character to produce one file per snapshot; see details below.
 
-.. versionchanged:: TBD
+.. versionchanged:: 2Sep2026
 
 The files are now written through the built-in VTK file writer that is
 shared with the :doc:`dump vtk <dump_vtk>` and :doc:`fix saed/vtk
@@ -518,7 +518,7 @@ byte order as the format requires, no longer sets grid origin and
 spacing properties that have no meaning for a rectilinear grid, and the
 grid data is no longer truncated to about 6 digits.
 
-.. versionadded:: TBD
+.. versionadded:: 2Sep2026
 
 The extension of the dump file name selects which of the VTK file
 formats is written.  A name ending in *.vtr* selects the XML rectilinear
diff --git a/doc/src/dump_h5md.rst b/doc/src/dump_h5md.rst
index f6faa1181f0..680ed73d4db 100644
--- a/doc/src/dump_h5md.rst
+++ b/doc/src/dump_h5md.rst
@@ -24,7 +24,7 @@ Syntax
      *velocity* options
      *force* options
      *species* options
-     *file_from* ID = do not open a new file, re-use the already opened file from dump ID
+     *file_from* ID = do not open a new file, reuse the already opened file from dump ID
      *box* value = *yes* or *no*
      *create_group* value = *yes* or *no*
      *author* value = quoted string
diff --git a/doc/src/dump_image.rst b/doc/src/dump_image.rst
index 2f3f3a2d859..10b56a784d1 100644
--- a/doc/src/dump_image.rst
+++ b/doc/src/dump_image.rst
@@ -884,7 +884,7 @@ shading is particularly large.  In case LAMMPS has been :doc:`compiled
 with OpenMP support <Build_basics>`, the SSAO processing is distributed
 across multiple threads.
 
-.. versionchanged:: TBD
+.. versionchanged:: 2Sep2026
 
 The randomization of the SSAO shading is now computed from a
 deterministic noise pattern derived from the pixel position and the
@@ -893,7 +893,7 @@ ranks or OpenMP threads, and images of an unchanged scene are exactly
 reproducible, which avoids flickering shading in movies.  Different
 *seed* values shift the noise pattern.
 
-.. versionadded:: TBD
+.. versionadded:: 2Sep2026
 
 The *depthcue* keyword turns on/off depth cueing.  If *yes* is set,
 rendered objects fade toward the fog color the more distant from the
@@ -919,7 +919,7 @@ large depth range.  The fading always ends at the most distant rendered
 object.  Unlike the *ssao* keyword, depth cueing adds no significant
 computational cost, and both can be combined.
 
-.. versionadded:: TBD
+.. versionadded:: 2Sep2026
 
 The *defocus* keyword turns on/off defocusing of distant objects.  If
 *yes* is set, objects are blurred the more distant from the viewer they
@@ -952,7 +952,7 @@ As with the *ssao* keyword, the result does not depend on the number of
 MPI ranks or OpenMP threads, so images of an unchanged scene are exactly
 reproducible.
 
-.. versionadded:: TBD
+.. versionadded:: 2Sep2026
 
 The *outline* keyword turns on/off drawing outlines where the distance
 from the viewer jumps, i.e. along the visible edges of atoms and other
@@ -1292,7 +1292,7 @@ equivalent.
 
 .. versionadded:: 11Feb2026
 
-.. versionchanged:: TBD
+.. versionchanged:: 2Sep2026
 
 Various graphical objects in *dump image* output can be rendered in a
 transparent fashion using the so-called screen-door transparency method.
@@ -1383,7 +1383,7 @@ the main highlights. The *fill* light is a secondary light source that
 softens shadows created by the key light. The *back* light illuminates
 the scene from behind the camera to provide depth.
 
-.. versionadded:: TBD
+.. versionadded:: 2Sep2026
 
 The *gamma* keyword adjusts the gamma value of the rendered objects:
 the summed up light contributions of each pixel are raised to the power
@@ -1399,7 +1399,7 @@ applying a required display correction.  The adjustment applies only to
 rendered objects; the background colors are used exactly as
 specified.
 
-.. versionadded:: TBD
+.. versionadded:: 2Sep2026
 
 The *specular* keyword adjusts the specular highlights independently
 from the *shiny* keyword of the dump image command.  The *none*
@@ -1412,7 +1412,7 @@ plastic-like appearance.  The *sfactor* value of the *shiny* keyword
 scales the brightness of the highlights; without the *specular*
 keyword it also sets their width.
 
-.. versionadded:: TBD
+.. versionadded:: 2Sep2026
 
 The *metal* keyword makes objects look like they are made of metal
 rather than of colored plastic.  Painted surfaces scatter light in all
@@ -1443,7 +1443,7 @@ example, defining a color with the *color* keyword using the values
    with a ray tracing program will always give better results than any
    combination of these settings.
 
-.. versionadded:: TBD
+.. versionadded:: 2Sep2026
 
 The *metalfinish* keyword selects the surface finish used when the
 *metal* keyword is enabled.  A *satin* finish has a broad soft sheen
@@ -1454,7 +1454,7 @@ spheres look like polished ball bearings, with a darker lower half than
 the other two settings.  This keyword has no effect unless the *metal*
 keyword is set to a value larger than 0.0.
 
-.. versionadded:: TBD
+.. versionadded:: 2Sep2026
 
 The *ssaosamples* keyword sets the number of directions that the SSAO
 depth shading enabled by the *ssao* keyword examines around each
@@ -1636,7 +1636,7 @@ Default color sequence: |color_red|  |color_forestgreen|  |color_blue|
 These are the standard 109 element names that LAMMPS pre-defines for
 use with the dump image and dump_modify commands.
 
-.. versionchanged:: TBD
+.. versionchanged:: 2Sep2026
 
 The pre-defined colors of the metals magnesium, aluminum, zinc,
 mercury, silver, titanium, chromium, manganese, iron, cobalt, nickel,
diff --git a/doc/src/dump_modify.rst b/doc/src/dump_modify.rst
index 868797f07a3..9370971145a 100644
--- a/doc/src/dump_modify.rst
+++ b/doc/src/dump_modify.rst
@@ -176,7 +176,7 @@ is the default, then each processor writes its output into an internal
 text buffer, which is then sent to the processor(s) which perform file
 writes, and written by those processors(s) as one large chunk of text.
 If specified as *no*, each processor sends its per-atom data in binary
-format to the processor(s) which perform file wirtes, and those
+format to the processor(s) which perform file writes, and those
 processor(s) format and write it line by line into the output file.
 
 The buffering mode is typically faster since each processor does the
@@ -455,17 +455,29 @@ else the *line* setting (if specified) for that value is used, else
 the default setting is used.  A setting of *none* clears all previous
 settings, reverting all values to their default format.
 
+.. versionchanged:: 2Sep2026
+
+Format strings are checked when they are set and LAMMPS will stop with an
+error if a format string does not match the kind of value it is applied
+to, for example when a "%d" conversion is used for a floating-point value.
+Previously such a mismatch was not detected and silently produced
+incorrect output.  A format string may still contain arbitrary literal
+text, and may leave trailing values unformatted.
+
 .. note::
 
    Atom and molecule IDs are stored internally as 4-byte or 8-byte
-   signed integers, depending on how LAMMPS was compiled.  When
-   specifying the *format int* option you can use a "%d"-style format
-   identifier in the format string and LAMMPS will convert this to the
-   corresponding 8-byte form if it is needed when outputting those
-   values.  However, when specifying the *line* option or *format M
-   string* option for those values, you should specify a format string
-   appropriate for an 8-byte signed integer (e.g., one with "%ld") if
-   LAMMPS was compiled with the -DLAMMPS_BIGBIG option for 8-byte IDs.
+   signed integers, depending on how LAMMPS was compiled.  You can use a
+   "%d"-style format identifier for them in all variants of the *format*
+   keyword and LAMMPS will convert it to the corresponding 8-byte form
+   where needed.
+
+   .. versionchanged:: 2Sep2026
+
+   This conversion is now also applied to the *line* option and the
+   *format M string* option.  Previously those required a format string
+   for an 8-byte signed integer (e.g., one with "%ld") if LAMMPS was
+   compiled with the -DLAMMPS_BIGBIG option for 8-byte IDs.
 
 .. note::
 
@@ -960,7 +972,7 @@ default and it can be disabled with the :code:`checksum` keyword.
 
 ----------
 
-.. versionadded:: TBD
+.. versionadded:: 2Sep2026
 
 The :ref:`EXTRA-DUMP package <PKG-EXTRA-DUMP>` offers writing dump files
 in `VTK file formats <https://vtk.org/>`_ that can be read by a variety
diff --git a/doc/src/dump_vtk.rst b/doc/src/dump_vtk.rst
index 872e78cdcb4..218b2475a18 100644
--- a/doc/src/dump_vtk.rst
+++ b/doc/src/dump_vtk.rst
@@ -35,7 +35,7 @@ as `ParaView <https://www.paraview.org>`_.  The time steps on which dump
 output is written can also be controlled by a variable; see the
 :doc:`dump_modify every <dump_modify>` command for details.
 
-.. versionchanged:: TBD
+.. versionchanged:: 2Sep2026
 
 This dump style no longer uses the VTK library.  The files are written
 by a built-in VTK file writer that is shared with the :doc:`dump
diff --git a/doc/src/fenix.rst b/doc/src/fenix.rst
index dd9f9b051f1..8d23bc1cd47 100644
--- a/doc/src/fenix.rst
+++ b/doc/src/fenix.rst
@@ -37,7 +37,7 @@ Examples
 Description
 """""""""""
 
-.. versionadded:: TBD
+.. versionadded:: 2Sep2026
 
 This command initializes `Fenix <https://github.com/sandialabs/fenix>`_
 for online process recovery.  From this point on, Fenix claims a number
diff --git a/doc/src/fix_adapt_fep.rst b/doc/src/fix_adapt_fep.rst
index 136e597e67e..892f386f567 100644
--- a/doc/src/fix_adapt_fep.rst
+++ b/doc/src/fix_adapt_fep.rst
@@ -265,10 +265,13 @@ all types from 1 to :math:`N`.  A leading asterisk means all types from 1 to n
 :math:`I \le J` are considered; if asterisks imply type pairs where
 :math:`J < I`, they are ignored.
 
-IMPROTANT NOTE: If :doc:`pair_style hybrid or hybrid/overlay <pair_hybrid>` is
-being used, then the *pstyle* will be a sub-style name.  You must specify
-:math:`I,J` arguments that correspond to type pair values defined (via the
-:doc:`pair_coeff <pair_coeff>` command) for that sub-style.
+.. admonition:: IMPORTANT NOTE
+   :class: note
+
+   If :doc:`pair_style hybrid or hybrid/overlay <pair_hybrid>` is being
+   used, then the *pstyle* will be a sub-style name.  You must specify
+   :math:`I,J` arguments that correspond to type pair values defined
+   (via the :doc:`pair_coeff <pair_coeff>` command) for that sub-style.
 
 The *v_name* argument for keyword *pair* is the name of an
 :doc:`equal-style variable <variable>` which will be evaluated each time
diff --git a/doc/src/fix_addtorque_atom.rst b/doc/src/fix_addtorque_atom.rst
index 282be917210..3e96363dedd 100644
--- a/doc/src/fix_addtorque_atom.rst
+++ b/doc/src/fix_addtorque_atom.rst
@@ -1,8 +1,11 @@
 .. index:: fix addtorque/atom
+.. index:: fix addtorque/atom/kk
 
 fix addtorque/atom command
 ==========================
 
+Accelerator Variants: *addtorque/atom/kk*
+
 Syntax
 """"""
 
@@ -74,6 +77,10 @@ to it.
 
 ----------
 
+.. include:: accel_styles.rst
+
+----------
+
 Restart, fix_modify, output, run start/stop, minimize info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
diff --git a/doc/src/fix_addtorque_group.rst b/doc/src/fix_addtorque_group.rst
index 30e971842f4..f3303dd9ea7 100644
--- a/doc/src/fix_addtorque_group.rst
+++ b/doc/src/fix_addtorque_group.rst
@@ -1,8 +1,11 @@
 .. index:: fix addtorque/group
+.. index:: fix addtorque/group/kk
 
 fix addtorque/group command
 ===========================
 
+Accelerator Variant: *addtorque/group/kk*
+
 Syntax
 """"""
 
@@ -108,9 +111,18 @@ invoked by the :doc:`minimize <minimize>` command.
    increments the timestep as the iteration count during the
    minimization.
 
+----------
+
+.. include:: accel_styles.rst
+
+----------
+
 Restrictions
 """"""""""""
 
+The *addtorque/group/kk* accelerator variant cannot (yet) be used with
+:doc:`run_style respa <run_style>` and stops with an error in that case.
+
 This fix is part of the EXTRA-FIX package.  It is only enabled if LAMMPS was
 built with that package.  See the :doc:`Build package <Build_package>` page for
 more info.
diff --git a/doc/src/fix_ave_chunk.rst b/doc/src/fix_ave_chunk.rst
index 71d9a68cc6c..08f2854e7c4 100644
--- a/doc/src/fix_ave_chunk.rst
+++ b/doc/src/fix_ave_chunk.rst
@@ -462,6 +462,13 @@ printed to a file via the *file* keyword.  Note that all values are
 floating point quantities.  The default format is " %g".  You can specify
 a higher precision if desired (e.g., " %20.16g").
 
+.. versionchanged:: 2Sep2026
+
+The format string is checked when it is set and LAMMPS will stop with an
+error if its conversion does not match a floating-point value.  Previously
+a mismatched format string was not detected and silently produced
+incorrect output.  Literal text without a conversion remains valid.
+
 The *title1* and *title2* and *title3* keywords allow specification of
 the strings that will be printed as the first three lines of the output
 file, assuming the *file* keyword was used.  LAMMPS uses default
diff --git a/doc/src/fix_ave_time.rst b/doc/src/fix_ave_time.rst
index ef66c2fb4b4..5a219f7ef94 100644
--- a/doc/src/fix_ave_time.rst
+++ b/doc/src/fix_ave_time.rst
@@ -307,6 +307,13 @@ printed to a file via the *file* keyword.  Note that all values are
 floating point quantities.  The default format is " %g".  You can specify
 a higher precision if desired (e.g., " %20.16g").
 
+.. versionchanged:: 2Sep2026
+
+The format string is checked when it is set and LAMMPS will stop with an
+error if its conversion does not match a floating-point value.  Previously
+a mismatched format string was not detected and silently produced
+incorrect output.  Literal text without a conversion remains valid.
+
 The *title1* and *title2* and *title3* keywords allow specification of
 the strings that will be printed as the first 2 or 3 lines of the
 output file, assuming the *file* keyword was used.  LAMMPS uses
diff --git a/doc/src/fix_baoab.rst b/doc/src/fix_baoab.rst
index 2cab7d3ca2f..aca04d40eaa 100644
--- a/doc/src/fix_baoab.rst
+++ b/doc/src/fix_baoab.rst
@@ -1,8 +1,11 @@
 .. index:: fix baoab
+.. index:: fix baoab/kk
 
 fix baoab command
 =================
 
+Accelerator Variants: *baoab/kk*
+
 Syntax
 """"""
 
@@ -113,6 +116,12 @@ masses (atom styles such as ``sphere``).
 
 This fix can be used with dynamic atom groups.
 
+----------
+
+.. include:: accel_styles.rst
+
+----------
+
 Restart, fix_modify, output, run start/stop, minimize info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
diff --git a/doc/src/fix_brownian.rst b/doc/src/fix_brownian.rst
index 07f4cb0ab76..142720148c1 100644
--- a/doc/src/fix_brownian.rst
+++ b/doc/src/fix_brownian.rst
@@ -1,10 +1,13 @@
 .. index:: fix brownian
+.. index:: fix brownian/kk
 .. index:: fix brownian/sphere
 .. index:: fix brownian/asphere
 
 fix brownian command
 ===========================
 
+Accelerator Variants: *brownian/kk*
+
 fix brownian/sphere command
 ===========================
 
@@ -240,6 +243,10 @@ to the *x*\ -- *y* plane in a 3D simulation. Only compatible with
 
 ----------
 
+.. include:: accel_styles.rst
+
+----------
+
 Restart, fix_modify, output, run start/stop, minimize info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
diff --git a/doc/src/fix_damping_cundall.rst b/doc/src/fix_damping_cundall.rst
index 565273a57fc..1205ea09368 100644
--- a/doc/src/fix_damping_cundall.rst
+++ b/doc/src/fix_damping_cundall.rst
@@ -1,8 +1,11 @@
 .. index:: fix damping/cundall
+.. index:: fix damping/cundall/kk
 
 fix damping/cundall command
 ===========================
 
+Accelerator Variants: *damping/cundall/kk*
+
 Syntax
 """"""
 
@@ -95,6 +98,10 @@ This non-viscous damping presents the following advantages:
 
 ----------
 
+.. include:: accel_styles.rst
+
+----------
+
 Restart, fix_modify, output, run start/stop, minimize info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
diff --git a/doc/src/fix_electrode.rst b/doc/src/fix_electrode.rst
index fad2b190220..aa071abb518 100644
--- a/doc/src/fix_electrode.rst
+++ b/doc/src/fix_electrode.rst
@@ -371,6 +371,11 @@ of the CPM with PPPM if you use *pppm/electrode* :ref:`(Ahrens-Iwers)
 Restrictions
 """"""""""""
 
+These fixes are not compatible with :doc:`run_style respa <run_style>`
+and will generate an error in that case.  The electrode charge updates
+are not executed with r-RESPA time integration, which would silently
+produce incorrect results.
+
 For algorithms that use a matrix for the electrode-electrode
 interactions, positions of electrode particles have to be immobilized at
 all times.
diff --git a/doc/src/fix_flow_gauss.rst b/doc/src/fix_flow_gauss.rst
index 471b7ba37a8..4e543e1fbfe 100644
--- a/doc/src/fix_flow_gauss.rst
+++ b/doc/src/fix_flow_gauss.rst
@@ -1,8 +1,11 @@
 .. index:: fix flow/gauss
+.. index:: fix flow/gauss/kk
 
 fix flow/gauss command
 ======================
 
+Accelerator Variants: *flow/gauss/kk*
+
 Syntax
 """"""
 
@@ -120,6 +123,10 @@ flow/gauss fixes, one that specifies *fix_modify respa 3* and one with
 
 ----------
 
+.. include:: accel_styles.rst
+
+----------
+
 Restart, fix_modify, output, run start/stop, minimize info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
diff --git a/doc/src/fix_gjf.rst b/doc/src/fix_gjf.rst
index 5c2afe85eab..64b3d5df3a8 100644
--- a/doc/src/fix_gjf.rst
+++ b/doc/src/fix_gjf.rst
@@ -1,8 +1,11 @@
 .. index:: fix gjf
+.. index:: fix gjf/kk
 
 fix gjf command
 ========================
 
+Accelerator Variants: *gjf/kk*
+
 Syntax
 """"""
 
@@ -140,6 +143,15 @@ The keyword *method* selects one of the eight GJ-methods implemented in LAMMPS.
 
 ----------
 
+Example input scripts using this fix can be found in the
+``examples/PACKAGES/gjf`` folder.
+
+----------
+
+.. include:: accel_styles.rst
+
+----------
+
 Restart, fix_modify, output, run start/stop, minimize info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
@@ -168,8 +180,12 @@ This fix is not invoked during :doc:`energy minimization <minimize>`.
 Restrictions
 """"""""""""
 
-This fix is not compatible with run_style respa. It is not compatible with
-accelerated packages such as KOKKOS.
+This fix is not compatible with run_style respa.
+
+The *gjf/kk* accelerator variant does not support removing the velocity bias
+of a temperature compute (set via the *temp* option of
+:doc:`fix_modify <fix_modify>`) and does not support a per-atom temperature
+from an atom-style variable.  It stops with an error in either case.
 
 Related commands
 """"""""""""""""
diff --git a/doc/src/fix_graphics_labels.rst b/doc/src/fix_graphics_labels.rst
index 76087431bc1..83a506394a7 100644
--- a/doc/src/fix_graphics_labels.rst
+++ b/doc/src/fix_graphics_labels.rst
@@ -28,7 +28,7 @@ Syntax
           *transcolor* arg = select color for transparency: *auto* or *none* or *r/g/b*
              *auto* = uses the color in the lower left corner of the image for transparency
              *none* = disables transparency
-             *r/g/b* = provide three integers in the range 0 to 255 to select transparancy color in RGB color space
+             *r/g/b* = provide three integers in the range 0 to 255 to select transparency color in RGB color space
 
      *text* labeltext x y z keyword args = display text in visualization
         labeltext = text for the label, must be quoted if it contains whitespace
diff --git a/doc/src/fix_halt.rst b/doc/src/fix_halt.rst
index 327a76ab6e3..211a06f93d7 100644
--- a/doc/src/fix_halt.rst
+++ b/doc/src/fix_halt.rst
@@ -1,8 +1,11 @@
 .. index:: fix halt
+.. index:: fix halt/kk
 
 fix halt command
 ================
 
+Accelerator Variants: *halt/kk*
+
 Syntax
 """"""
 
@@ -235,6 +238,10 @@ this fix for access by various :doc:`output commands <Howto_output>`.
 No parameter of this fix can be used with the *start/stop* keywords of
 the :doc:`run <run>` command.
 
+----------
+
+.. include:: accel_styles.rst
+
 Restrictions
 """"""""""""
 The *diskfree* attribute is currently only supported on Linux, macOS, and \*BSD.
diff --git a/doc/src/fix_heat.rst b/doc/src/fix_heat.rst
index ddd3bcf02e7..24bca110fcc 100644
--- a/doc/src/fix_heat.rst
+++ b/doc/src/fix_heat.rst
@@ -1,8 +1,11 @@
 .. index:: fix heat
+.. index:: fix heat/kk
 
 fix heat command
 ================
 
+Accelerator Variant: *heat/kk*
+
 Syntax
 """"""
 
@@ -124,9 +127,17 @@ were scaled for all of the atoms that had their velocities scaled.
 No parameter of this fix can be used with the *start/stop* keywords of
 the :doc:`run <run>` command.  This fix is not invoked during :doc:`energy minimization <minimize>`.
 
+----------
+
+.. include:: accel_styles.rst
+
 Restrictions
 """"""""""""
-none
+
+The *heat/kk* accelerator variant does not support an atom-style
+variable as the *eflux* argument and stops with an error in that case.
+When used with the *region* keyword, it requires a KOKKOS-enabled
+region style (see the :doc:`region <region>` command).
 
 Related commands
 """"""""""""""""
diff --git a/doc/src/fix_heat_flow.rst b/doc/src/fix_heat_flow.rst
index aa7954d1e2a..dcb51e9a048 100644
--- a/doc/src/fix_heat_flow.rst
+++ b/doc/src/fix_heat_flow.rst
@@ -18,9 +18,9 @@ Syntax
 
      style = *constant* or *type*
        *constant* = cp
-         cp = value of specifc heat (energy/(mass * temperature) units)
+         cp = value of specific heat (energy/(mass * temperature) units)
        *type* = cp1 ... cpN
-         cpN = value of specifc heat for type N (energy/(mass * temperature) units)
+         cpN = value of specific heat for type N (energy/(mass * temperature) units)
 
 Examples
 """"""""
diff --git a/doc/src/fix_imd.rst b/doc/src/fix_imd.rst
index 5bf5a62d6cf..a3e632b6011 100644
--- a/doc/src/fix_imd.rst
+++ b/doc/src/fix_imd.rst
@@ -146,15 +146,17 @@ VMD are the following:
 
 In the Mouse menu of the VMD Main window, select "Mouse -> Force ->
 Atom".  You may alternately select "Residue", or "Fragment" to apply
-forces to whole residues or fragments. Your mouse can now be used to
-apply forces to your simulation. Click on an atom, residue, or fragment
-and drag to apply a force. Click quickly without moving the mouse to
-turn the force off. You can also use a variety of 3D position trackers
-to apply forces to your simulation. Game controllers or haptic devices
-with force-feedback such as the Novint Falcon or Sensable PHANTOM allow
-you to feel the resistance due to inertia or interactions with neighbors
-that the atoms experience you are trying to move, as if they were real
-objects. See the `VMD IMD Homepage <imdvmd_>`_ for more details.
+forces to whole residues or fragments.  Your mouse can now be used to
+apply forces to your simulation.  Click on an atom, residue, or fragment
+and drag to apply a force.  Click quickly without moving the mouse to
+turn the force off.  You can also use a variety of 3D position trackers
+to apply forces to your simulation.  Game controllers or haptic devices
+with force-feedback such as the `Novint Falcon
+<https://en.wikipedia.org/wiki/Novint_Technologies>`_ or `3d Systems
+PHANTOM <https://www.3dsystems.com/haptics>`_ allow you to feel the
+resistance due to inertia or interactions with neighbors that the atoms
+experience you are trying to move, as if they were real objects.  See
+the `VMD IMD Homepage <imdvmd_>`_ for more details.
 
 If IMD control messages are received, a line of text describing the
 message and its effect will be printed to the LAMMPS output screen, if
diff --git a/doc/src/fix_neighbor_swap.rst b/doc/src/fix_neighbor_swap.rst
index 3fc2d42069b..ad7da2b2094 100644
--- a/doc/src/fix_neighbor_swap.rst
+++ b/doc/src/fix_neighbor_swap.rst
@@ -55,7 +55,7 @@ atom/swap <fix_atom_swap>` command which swaps pairs of atoms anywhere
 in the simulation domain, the restriction of the MC swapping to
 neighbors enables a hybrid MD/kMC-like simulation.
 
-Neighboring atoms are defined by using a Voronoi tesselation performed
+Neighboring atoms are defined by using a Voronoi tessellation performed
 by the :doc:`compute voronoi/atom <compute_voronoi_atom>` command.
 Two atoms are neighbors if their Voronoi cells share a common face
 (3d) or edge (2d).
@@ -84,7 +84,7 @@ and the atomic hopping (kMC event) timescale.
 The algorithm implemented by this fix is as follows:
 
    - The MD simulation is paused every *N* steps
-   - A Voronoi tesselation is performed for the current atom configuration.
+   - A Voronoi tessellation is performed for the current atom configuration.
    - Then *X* atom swaps are attempted, one after the other.
    - For each swap, an atom *I* is selected randomly from the list of
      atom types specified by either the *types* or *diff* keywords.
@@ -127,7 +127,7 @@ algorithm.
 
 Limitations are imposed on selection of *I,J* atom pairs to avoid
 swapping of atoms which are outside of a reasonable cutoff (e.g. due to
-a Voronoi tesselation near free surfaces) though the use of a
+a Voronoi tessellation near free surfaces) though the use of a
 distance-weighted probability scaling.
 
 ----------
diff --git a/doc/src/fix_nve_asphere_noforce.rst b/doc/src/fix_nve_asphere_noforce.rst
index 9e6f35b56ba..c3ec675059b 100644
--- a/doc/src/fix_nve_asphere_noforce.rst
+++ b/doc/src/fix_nve_asphere_noforce.rst
@@ -1,8 +1,11 @@
 .. index:: fix nve/asphere/noforce
+.. index:: fix nve/asphere/noforce/kk
 
 fix nve/asphere/noforce command
 ===============================
 
+Accelerator Variants: *nve/asphere/noforce/kk*
+
 Syntax
 """"""
 
@@ -35,6 +38,10 @@ Dynamics, since the velocity and angular momentum are updated by the
 
 ----------
 
+.. include:: accel_styles.rst
+
+----------
+
 Restart, fix_modify, output, run start/stop, minimize info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
diff --git a/doc/src/fix_nve_spin.rst b/doc/src/fix_nve_spin.rst
index 6edc9da09a3..a953a7f354f 100644
--- a/doc/src/fix_nve_spin.rst
+++ b/doc/src/fix_nve_spin.rst
@@ -17,7 +17,7 @@ Syntax
   .. parsed-literal::
 
        *lattice* value = *moving* or *frozen*
-         moving = integrate both spin and atomic degress of freedom
+         moving = integrate both spin and atomic degrees of freedom
          frozen = integrate spins on a fixed lattice
 
 Examples
diff --git a/doc/src/fix_nvk.rst b/doc/src/fix_nvk.rst
index d74ec1639ca..34b13292a97 100644
--- a/doc/src/fix_nvk.rst
+++ b/doc/src/fix_nvk.rst
@@ -1,8 +1,11 @@
 .. index:: fix nvk
+.. index:: fix nvk/kk
 
 fix nvk command
 ===============
 
+Accelerator Variants: *nvk/kk*
+
 Syntax
 """"""
 
@@ -39,6 +42,10 @@ energy prior to this fix.
 
 ----------
 
+.. include:: accel_styles.rst
+
+----------
+
 Restart, fix_modify, output, run start/stop, minimize info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
diff --git a/doc/src/fix_phonon.rst b/doc/src/fix_phonon.rst
index 6fc4c5cd265..d139d006d04 100644
--- a/doc/src/fix_phonon.rst
+++ b/doc/src/fix_phonon.rst
@@ -23,7 +23,7 @@ Syntax
 
   .. parsed-literal::
 
-       *GAMMA* flags to treate the whole simulation box as a unit cell, so that the mapping
+       *GAMMA* flags to treat the whole simulation box as a unit cell, so that the mapping
        info can be generated internally. In this case, dynamical matrix at only the gamma-point
        will/can be evaluated.
 
@@ -142,7 +142,7 @@ box is treated as a unit cell, one can set *map_file* as *GAMMA*, so
 that the mapping info will be generated internally and a file is not
 needed. In this case, the dynamical matrix at only the gamma-point
 will/can be evaluated. Please keep in mind that fix-phonon is designed
-for cyrstals, it will be inefficient and even degrade the performance
+for crystals, it will be inefficient and even degrade the performance
 of LAMMPS in case the unit cell is too large.
 
 The calculated dynamical matrix elements are written out in
diff --git a/doc/src/fix_pour.rst b/doc/src/fix_pour.rst
index 7986929745d..7f723b9349d 100644
--- a/doc/src/fix_pour.rst
+++ b/doc/src/fix_pour.rst
@@ -198,7 +198,7 @@ current atom and molecule ID of any existing particle.  Newly inserted
 particles and molecules are assigned IDs that increment those max
 values.  For the *max* setting, which is the default, this check is
 done at every insertion step, which allows for particles to leave the
-system, and their IDs to potentially be re-used.  For the *next*
+system, and their IDs to potentially be reused.  For the *next*
 setting this check is done only once when the fix is specified, which
 can be more efficient if you are sure particles will not be added in
 some other way.
diff --git a/doc/src/fix_press_berendsen.rst b/doc/src/fix_press_berendsen.rst
index 09ec44e673e..159eb318467 100644
--- a/doc/src/fix_press_berendsen.rst
+++ b/doc/src/fix_press_berendsen.rst
@@ -1,8 +1,11 @@
 .. index:: fix press/berendsen
+.. index:: fix press/berendsen/kk
 
 fix press/berendsen command
 ===========================
 
+Accelerator Variants: *press/berendsen/kk*
+
 Syntax
 """"""
 
@@ -213,6 +216,10 @@ This fix can ramp its target pressure over multiple runs, using the
 
 This fix is not invoked during :doc:`energy minimization <minimize>`.
 
+----------
+
+.. include:: accel_styles.rst
+
 Restrictions
 """"""""""""
 
diff --git a/doc/src/fix_press_langevin.rst b/doc/src/fix_press_langevin.rst
index 74b0c780356..9d4da3d599f 100644
--- a/doc/src/fix_press_langevin.rst
+++ b/doc/src/fix_press_langevin.rst
@@ -1,8 +1,11 @@
 .. index:: fix press/langevin
+.. index:: fix press/langevin/kk
 
 fix press/langevin command
 ===========================
 
+Accelerator Variants: *press/langevin/kk*
+
 Syntax
 """"""
 
@@ -277,6 +280,10 @@ commands, it is recommended to do the same with this pressure control.
 
 This fix is not invoked during :doc:`energy minimization <minimize>`.
 
+----------
+
+.. include:: accel_styles.rst
+
 Restrictions
 """"""""""""
 
diff --git a/doc/src/fix_propel_self.rst b/doc/src/fix_propel_self.rst
index 09117fe97b8..6fa89bbeb88 100644
--- a/doc/src/fix_propel_self.rst
+++ b/doc/src/fix_propel_self.rst
@@ -1,8 +1,11 @@
 .. index:: fix propel/self
+.. index:: fix propel/self/kk
 
 fix propel/self command
 =======================
 
+Accelerator Variants: *propel/self/kk*
+
 Syntax
 """"""
 
@@ -126,6 +129,10 @@ in pressure computations.
 
 ----------
 
+.. include:: accel_styles.rst
+
+----------
+
 Restart, fix_modify, output, run start/stop, minimize info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
diff --git a/doc/src/fix_qmmm_xtb.rst b/doc/src/fix_qmmm_xtb.rst
index 6088a41b04f..dd5d4d6189d 100644
--- a/doc/src/fix_qmmm_xtb.rst
+++ b/doc/src/fix_qmmm_xtb.rst
@@ -45,7 +45,7 @@ Examples
 Description
 """""""""""
 
-.. versionadded:: TBD
+.. versionadded:: 2Sep2026
 
 This fix performs a non-covalent, electrostatically embedded GFN1-xTB or
 GFN2-xTB QM/MM calculation in a three-dimensional periodic cell.  The
diff --git a/doc/src/fix_saed_vtk.rst b/doc/src/fix_saed_vtk.rst
index 1a750778fcc..4544ffc9fc5 100644
--- a/doc/src/fix_saed_vtk.rst
+++ b/doc/src/fix_saed_vtk.rst
@@ -103,7 +103,7 @@ uniform grid of reciprocal space points.  The filename assigned by the
 *file* keyword is appended with .N.vtk where N is an index (0,1,2...) to
 account for multiple diffraction intensity outputs.
 
-.. versionadded:: TBD
+.. versionadded:: 2Sep2026
 
 The *format* and *binary* keywords select how that data is stored.  With
 *format* set to *legacy*, the default, the simple legacy VTK format is
@@ -135,7 +135,7 @@ By default the header contains the following information (with example data):
    LOOKUP_TABLE default
    ...data
 
-.. versionchanged:: TBD
+.. versionchanged:: 2Sep2026
 
 The files are now written through the built-in VTK file writer that is
 shared with the :doc:`dump vtk and dump grid/vtk <dump>` styles.  The
diff --git a/doc/src/fix_settorque_atom.rst b/doc/src/fix_settorque_atom.rst
index 9553e1a01ef..50992b02a7c 100644
--- a/doc/src/fix_settorque_atom.rst
+++ b/doc/src/fix_settorque_atom.rst
@@ -1,8 +1,11 @@
 .. index:: fix settorque/atom
+.. index:: fix settorque/atom/kk
 
 fix settorque/atom command
 ==========================
 
+Accelerator Variants: *settorque/atom/kk*
+
 Syntax
 """"""
 
@@ -87,6 +90,10 @@ to it.
 
 ----------
 
+.. include:: accel_styles.rst
+
+----------
+
 Restart, fix_modify, output, run start/stop, minimize info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
diff --git a/doc/src/fix_shake.rst b/doc/src/fix_shake.rst
index 268135d945a..89b38896fed 100644
--- a/doc/src/fix_shake.rst
+++ b/doc/src/fix_shake.rst
@@ -304,6 +304,14 @@ can make minimization very inefficient and also cause stability problems
 with some minimization algorithms.  Sometimes those can be avoided by
 reducing the :doc:`timestep <timestep>`.
 
+.. versionchanged:: 2Sep2026
+
+The *shake/kk* style does not compute the centroid virial of the
+constraint forces, so it cannot be used with :doc:`compute
+centroid/stress/atom <compute_stress_atom>`.  Use the non-accelerated
+*shake* style for that.  Previously this combination was accepted but
+silently contributed zero.
+
 Related commands
 """"""""""""""""
 
diff --git a/doc/src/fix_spring_rg.rst b/doc/src/fix_spring_rg.rst
index e615771d2a4..72a656532bd 100644
--- a/doc/src/fix_spring_rg.rst
+++ b/doc/src/fix_spring_rg.rst
@@ -1,8 +1,11 @@
 .. index:: fix spring/rg
+.. index:: fix spring/rg/kk
 
 fix spring/rg command
 =====================
 
+Accelerator Variant: *spring/rg/kk*
+
 Syntax
 """"""
 
@@ -81,9 +84,18 @@ The :doc:`fix_modify <fix_modify>` *respa* option is supported by this
 fix. This allows to set at which level of the :doc:`r-RESPA <run_style>`
 integrator the fix is adding its forces. Default is the outermost level.
 
+----------
+
+.. include:: accel_styles.rst
+
+----------
+
 Restrictions
 """"""""""""
 
+The *spring/rg/kk* accelerator variant cannot (yet) be used with
+:doc:`run_style respa <run_style>` and stops with an error in that case.
+
 This fix is part of the EXTRA-FIX package.  It is only enabled if LAMMPS
 was built with that package.  See the :doc:`Build package <Build_package>` page for more info.
 
diff --git a/doc/src/fix_store_force.rst b/doc/src/fix_store_force.rst
index 1043581734c..54946113d37 100644
--- a/doc/src/fix_store_force.rst
+++ b/doc/src/fix_store_force.rst
@@ -1,8 +1,11 @@
 .. index:: fix store/force
+.. index:: fix store/force/kk
 
 fix store/force command
 =======================
 
+Accelerator Variants: *store/force/kk*
+
 Syntax
 """"""
 
@@ -51,6 +54,12 @@ indent <fix_indent>`.
    to include certain constraints (e.g. fix shake) in the stored force,
    then it could be specified after some fixes and before others.
 
+----------
+
+.. include:: accel_styles.rst
+
+----------
+
 Restart, fix_modify, output, run start/stop, minimize info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
diff --git a/doc/src/fix_surface_global.rst b/doc/src/fix_surface_global.rst
index 130ee3fb1f8..d82daa734f1 100644
--- a/doc/src/fix_surface_global.rst
+++ b/doc/src/fix_surface_global.rst
@@ -125,7 +125,7 @@ format; this command auto-detects the format.  One global triangle is
 created for each triangle in the STL file(s).  Note that STL files
 cannot be used for 2d simulations since they only define triangles.
 
-.. versionchanged:: TBD
+.. versionchanged:: 2Sep2026
 
 STL files exported by engineering design software may contain
 degenerate triangles, i.e. triangles with duplicate or collinear
diff --git a/doc/src/fix_surface_local.rst b/doc/src/fix_surface_local.rst
index 75104d48a24..6ae9c12bbe5 100644
--- a/doc/src/fix_surface_local.rst
+++ b/doc/src/fix_surface_local.rst
@@ -122,7 +122,7 @@ format; this command auto-detects the format. One triangle particle
 is created for each triangle in the STL file(s).  Note that STL files
 cannot be used for 2d simulations since they only define triangles.
 
-.. versionchanged:: TBD
+.. versionchanged:: 2Sep2026
 
 STL files exported by engineering design software may contain
 degenerate triangles, i.e. triangles with duplicate or collinear
diff --git a/doc/src/fix_temp_csvr.rst b/doc/src/fix_temp_csvr.rst
index 534eb16119b..e0eba6c8ff9 100644
--- a/doc/src/fix_temp_csvr.rst
+++ b/doc/src/fix_temp_csvr.rst
@@ -1,12 +1,18 @@
 .. index:: fix temp/csvr
+.. index:: fix temp/csvr/kk
 .. index:: fix temp/csld
+.. index:: fix temp/csld/kk
 
 fix temp/csvr command
 =====================
 
+Accelerator Variants: *temp/csvr/kk*
+
 fix temp/csld command
 =====================
 
+Accelerator Variants: *temp/csld/kk*
+
 Syntax
 """"""
 
@@ -174,11 +180,19 @@ See the :doc:`run <run>` command for details of how to do this.
 
 These fixes are not invoked during :doc:`energy minimization <minimize>`.
 
+----------
+
+.. include:: accel_styles.rst
+
 Restrictions
 """"""""""""
 
 Fix *temp/csld* is not compatible with :doc:`fix shake <fix_shake>`.
 
+The *temp/csld/kk* accelerator variant cannot be used with a temperature
+compute that removes a velocity bias (e.g. one set with the *temp* option
+of :doc:`fix_modify <fix_modify>`) and stops with an error in that case.
+
 These fixes are part of the EXTRA-FIX package.  They are only enabled if LAMMPS
 was built with that package.  See the :doc:`Build package <Build_package>` page for more info.
 
diff --git a/doc/src/fix_ti_spring.rst b/doc/src/fix_ti_spring.rst
index 6273164d523..ae26f687f25 100644
--- a/doc/src/fix_ti_spring.rst
+++ b/doc/src/fix_ti_spring.rst
@@ -1,8 +1,11 @@
 .. index:: fix ti/spring
+.. index:: fix ti/spring/kk
 
 fix ti/spring command
 =====================
 
+Accelerator Variant: *ti/spring/kk*
+
 Syntax
 """"""
 
@@ -167,9 +170,18 @@ Related commands
 
 :doc:`fix spring <fix_spring>`, :doc:`fix adapt <fix_adapt>`
 
+----------
+
+.. include:: accel_styles.rst
+
+----------
+
 Restrictions
 """"""""""""
 
+The *ti/spring/kk* accelerator variant cannot (yet) be used with
+:doc:`run_style respa <run_style>` and stops with an error in that case.
+
 This fix is part of the EXTRA-FIX package. It is only enabled if
 LAMMPS was built with that package. See the
 :doc:`Build package <Build_package>` page for more info.
diff --git a/doc/src/fix_ttm.rst b/doc/src/fix_ttm.rst
index 4410744ea5b..859618a57ec 100644
--- a/doc/src/fix_ttm.rst
+++ b/doc/src/fix_ttm.rst
@@ -144,7 +144,7 @@ independently to each TTM grid point and supports external heat sources
 to the electronic subsystem.  More details on fix *ttm/thermal* are
 given below.
 
-.. versionadded:: TBD
+.. versionadded:: 2Sep2026
 
 Fix *ttm/cascade* allows for two additional schemes for the treatment of
 electron-ion interactions during the early stages of radiation damage
diff --git a/doc/src/fix_viscous_nonlinear.rst b/doc/src/fix_viscous_nonlinear.rst
index 691c361983c..3e9782ef85e 100644
--- a/doc/src/fix_viscous_nonlinear.rst
+++ b/doc/src/fix_viscous_nonlinear.rst
@@ -1,8 +1,11 @@
 .. index:: fix viscous/nonlinear
+.. index:: fix viscous/nonlinear/kk
 
 fix viscous/nonlinear command
 =============================
 
+Accelerator Variants: *viscous/nonlinear/kk*
+
 Syntax
 """"""
 
@@ -73,6 +76,12 @@ from the particle velocity relative to the moving fluid.  This fix only
 applies a drag force; buoyancy and gravity (if desired) must be added
 separately, e.g. with :doc:`fix gravity <fix_gravity>`.
 
+----------
+
+.. include:: accel_styles.rst
+
+----------
+
 Restrictions
 """"""""""""
 
diff --git a/doc/src/fix_wall.rst b/doc/src/fix_wall.rst
index 7390ccf6925..cd304f0eee6 100644
--- a/doc/src/fix_wall.rst
+++ b/doc/src/fix_wall.rst
@@ -8,6 +8,7 @@
 .. index:: fix wall/harmonic
 .. index:: fix wall/harmonic/kk
 .. index:: fix wall/harmonic/outside
+.. index:: fix wall/harmonic/outside/kk
 .. index:: fix wall/lepton
 .. index:: fix wall/morse
 .. index:: fix wall/morse/kk
@@ -39,6 +40,8 @@ Accelerator Variants: *wall/harmonic/kk*
 fix wall/harmonic/outside command
 =================================
 
+Accelerator Variants: *wall/harmonic/outside/kk*
+
 fix wall/lepton command
 =========================
 
@@ -370,19 +373,19 @@ easy to specify a time-dependent wall interaction.
 
 .. note::
 
-   For all of the styles (except wall/harmonic/outside), you must ensure that r is always > 0 for
-   all particles in the group, or LAMMPS will generate an error.  This
-   means you cannot start your simulation with particles at the wall
-   position *coord* (r = 0) or with particles on the wrong side of the
-   wall (r < 0).  For the *wall/lj93* and *wall/lj126* styles, the energy
-   of the wall/particle interaction (and hence the force on the particle)
-   blows up as r -> 0.  The *wall/colloid* style is even more
-   restrictive, since the energy blows up as D = r-R -> 0.  This means
-   the finite-size particles of radius R must be a distance larger than R
-   from the wall position *coord*\ .  The *harmonic* style is a softer
-   potential and does not blow up as r -> 0, but you must use a large
-   enough :math:`\epsilon` that particles always reamin on the correct side of
-   the wall (r > 0).
+   For all of the styles (except wall/harmonic/outside), you must ensure
+   that r is always > 0 for all particles in the group, or LAMMPS will
+   generate an error.  This means you cannot start your simulation with
+   particles at the wall position *coord* (r = 0) or with particles on
+   the wrong side of the wall (r < 0).  For the *wall/lj93* and
+   *wall/lj126* styles, the energy of the wall/particle interaction (and
+   hence the force on the particle) blows up as r -> 0.  The
+   *wall/colloid* style is even more restrictive, since the energy blows
+   up as D = r-R -> 0.  This means the finite-size particles of radius R
+   must be a distance larger than R from the wall position *coord*\ .
+   The *harmonic* style is a softer potential and does not blow up as r
+   -> 0, but you must use a large enough :math:`\epsilon` that particles
+   always remain on the correct side of the wall (r > 0).
 
 The *units* keyword determines the meaning of the distance units used
 to define a wall position, but only when a numeric constant or
diff --git a/doc/src/fix_wall_gran.rst b/doc/src/fix_wall_gran.rst
index f6803751f97..cdb76d7fe65 100644
--- a/doc/src/fix_wall_gran.rst
+++ b/doc/src/fix_wall_gran.rst
@@ -173,7 +173,7 @@ is desired.
 The *zcylinder* wallstyle has been removed.  Please use :doc:`fix
 wall/gran/region <fix_wall_gran_region>` instead.
 
-.. versionadded:: TBD
+.. versionadded:: 2Sep2026
 
 The *lo* and *hi* wall positions can also be set by an equal-style
 :doc:`variable <variable>`, specified as v_name, where "name" is the
diff --git a/doc/src/fix_wall_gran_region.rst b/doc/src/fix_wall_gran_region.rst
index bb52e1431d1..c4ea8ad9292 100644
--- a/doc/src/fix_wall_gran_region.rst
+++ b/doc/src/fix_wall_gran_region.rst
@@ -144,7 +144,7 @@ corresponding manner.
    they now "see" the wall.  In a worst-case scenario, this can blow
    particles out of the simulation box.  Thus, as a general rule you
    should not use the fix wall/gran/region command with *union* or
-   *interesect* regions that have convex points or edges resulting from
+   *intersect* regions that have convex points or edges resulting from
    the union/intersection (convex points/edges in the union/intersection
    due to a single sub-region are still OK).
 
diff --git a/doc/src/fix_wall_piston.rst b/doc/src/fix_wall_piston.rst
index 9102cc579eb..b22b0792a87 100644
--- a/doc/src/fix_wall_piston.rst
+++ b/doc/src/fix_wall_piston.rst
@@ -1,8 +1,11 @@
 .. index:: fix wall/piston
+.. index:: fix wall/piston/kk
 
 fix wall/piston command
 =======================
 
+Accelerator Variants: *wall/piston/kk*
+
 Syntax
 """"""
 
@@ -94,6 +97,10 @@ define the lattice spacings.
 
 ----------
 
+.. include:: accel_styles.rst
+
+----------
+
 Restart, fix_modify, output, run start/stop, minimize info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
diff --git a/doc/src/fix_wall_region.rst b/doc/src/fix_wall_region.rst
index d53d336f75e..f28b0153bbe 100644
--- a/doc/src/fix_wall_region.rst
+++ b/doc/src/fix_wall_region.rst
@@ -110,7 +110,7 @@ region surface will move over time in the corresponding manner.
    they now "see" the wall.  In a worst-case scenario, this can blow
    particles out of the simulation box.  Thus, as a general rule you
    should not use the fix wall/gran/region command with *union* or
-   *interesect* regions that have convex points or edges resulting from
+   *intersect* regions that have convex points or edges resulting from
    the union/intersection (convex points/edges in the union/intersection
    due to a single sub-region are still OK).
 
diff --git a/doc/src/geturl.rst b/doc/src/geturl.rst
index 6cae3b08e27..7e1de886547 100644
--- a/doc/src/geturl.rst
+++ b/doc/src/geturl.rst
@@ -40,7 +40,7 @@ the `libcurl library <https://curl.se/libcurl/>`_ which supports a
 large variety of protocols including "http", "https", "ftp", "scp",
 "sftp", "file".  The transfer will only be performed on MPI rank 0.
 
-.. versionchanged:: TBD
+.. versionchanged:: 2Sep2026
 
 The *output* keyword can be used to set the filename.  By default, the string
 after the last '/' is used or 'index.html'.
diff --git a/doc/src/if.rst b/doc/src/if.rst
index 1f3696df66b..63063a6b0c2 100644
--- a/doc/src/if.rst
+++ b/doc/src/if.rst
@@ -90,7 +90,7 @@ to halt.
 
 Note that by jumping to a label in the same input script, the if
 command can be used to break out of a loop.  See the :doc:`variable delete <variable>` command for info on how to delete the associated
-loop variable, so that it can be re-used later in the input script.
+loop variable, so that it can be reused later in the input script.
 
 Here is an example of a loop which checks every 1000 steps if the
 system temperature has reached a certain value, and if so, breaks out
diff --git a/doc/src/info.rst b/doc/src/info.rst
index c79a20f6e7b..68ac5c1a2d3 100644
--- a/doc/src/info.rst
+++ b/doc/src/info.rst
@@ -125,7 +125,7 @@ categories:
 * pair
 * region
 
-.. versionchanged:: TBD
+.. versionchanged:: 2Sep2026
 
 A style that is currently provided by a loaded :doc:`plugin <plugin>` is marked
 with a trailing asterisk (``*``) in the listing.
diff --git a/doc/src/kspace_style.rst b/doc/src/kspace_style.rst
index 9a7b2f92308..26dacb50328 100644
--- a/doc/src/kspace_style.rst
+++ b/doc/src/kspace_style.rst
@@ -285,7 +285,7 @@ adds a charge at the massless fourth site in each TIP4P water molecule.
 It should be used with :doc:`pair styles <pair_style>` with a
 *tip4p/long* in their style name.
 
-.. versionadded:: TBD
+.. versionadded:: 2Sep2026
 
 The *pppm/xtb* and *pppm/tip4p/xtb* styles provide the corresponding
 PPPM electrostatics together with the source-to-sensor potential projection
@@ -603,6 +603,11 @@ versions of these styles.
 The *pppm/xtb* and *pppm/tip4p/xtb* styles currently require an orthorhombic
 simulation box, as does :doc:`fix qmmm/xtb <fix_qmmm_xtb>`.
 
+.. versionchanged:: 2Sep2026
+
+The *pppm/cg/omp* style now supports triclinic simulation boxes in the
+same way as the *pppm/cg* and *pppm/omp* styles.
+
 .. versionchanged:: 4Jul2026
 
 Triclinic (non-orthogonal) box support was added to the *pppm/disp*
diff --git a/doc/src/mdi.rst b/doc/src/mdi.rst
index aba5f5d9eeb..639fe56266b 100644
--- a/doc/src/mdi.rst
+++ b/doc/src/mdi.rst
@@ -24,7 +24,7 @@ Syntax
        keywords = *mdi* or *infile* or *extra* or *command*
          *mdi* value = args passed to MDI for driver to operate with plugins (required)
          *infile* value = filename the engine will read at start-up (optional)
-         *extra* value = aditional command-line args to pass to engine library when loaded (optional)
+         *extra* value = additional command-line args to pass to engine library when loaded (optional)
          *command* value = a LAMMPS input script command to execute (required)
      *connect* args = none
      *exit* args = none
diff --git a/doc/src/min_style.rst b/doc/src/min_style.rst
index 271400ef5a4..95a54aba80d 100644
--- a/doc/src/min_style.rst
+++ b/doc/src/min_style.rst
@@ -11,9 +11,13 @@ min_style hftn command
 min_style sd command
 ====================
 
+Accelerator Variant: *sd/kk*
+
 min_style quickmin command
 ==========================
 
+Accelerator Variant: *quickmin/kk*
+
 min_style fire command
 ======================
 
@@ -131,10 +135,10 @@ the :doc:`neb/spin <neb_spin>` command.
 
 .. note::
 
-   The *quickmin*, *fire*, *hftn*, and *cg/kk* styles do not yet
-   support the use of the :doc:`fix box/relax <fix_box_relax>` command
-   or minimizations involving the electron radius in :doc:`eFF
-   <pair_eff>` models.
+   The *quickmin*, *fire*, *hftn*, *cg/kk*, *quickmin/kk*, and *sd/kk*
+   styles do not yet support the use of the :doc:`fix box/relax
+   <fix_box_relax>` command or minimizations involving the electron
+   radius in :doc:`eFF <pair_eff>` models.
 
 ----------
 
diff --git a/doc/src/package.rst b/doc/src/package.rst
index ef455ac8189..9e1e6696fa4 100644
--- a/doc/src/package.rst
+++ b/doc/src/package.rst
@@ -247,7 +247,7 @@ is left unchanged, that is it keeps the value selected by the
 *off* causes more computation but less communication.  Note that the
 newton setting for bonded interactions is not affected by this keyword.
 
-.. versionchanged:: TBD
+.. versionchanged:: 2Sep2026
 
 A pairwise Newton setting of *on* is no longer restricted.  Previously,
 combining it with a *split* value of less than 1.0 was an error, because
@@ -279,7 +279,7 @@ computations (:doc:`bond <bond_style>`, :doc:`angle <angle_style>`,
 the GPU pair force calculation, which is the primary source of GPU/CPU
 overlap performance.
 
-.. versionchanged:: TBD
+.. versionchanged:: 2Sep2026
 
    The *split* keyword is deprecated; its value is ignored.
 
diff --git a/doc/src/pair_bop.rst b/doc/src/pair_bop.rst
index 013dcbc46bf..907dfac427d 100644
--- a/doc/src/pair_bop.rst
+++ b/doc/src/pair_bop.rst
@@ -380,17 +380,18 @@ Restrictions
 """"""""""""
 
 These pair styles are part of the MANYBODY package.  They are only
-enabled if LAMMPS was built with that package.  See the :doc:`Build package <Build_package>` page for more info.
+enabled if LAMMPS was built with that package.  See the :doc:`Build
+package <Build_package>` page for more info.
 
 These pair potentials require the :doc:`newtion <newton>` setting to be
 "on" for pair interactions.
 
 Pair style bop is not compatible with being used as a sub-style with
-doc:`hybrid pair styles <pair_hybrid>`. Pair style bop is also not
+doc:`hybrid pair styles <pair_hybrid>`.  Pair style bop is also not
 compatible with :doc:`multi-cutoff neighbor lists <neighbor>` or
-:doc:`multi-cutoff communitcation <comm_modify>`.
+:doc:`multi-cutoff communication <comm_modify>`.
 
-The .bop.table potential files provided with LAMMPS (see the
+The ``.bop.table`` potential files provided with LAMMPS (see the
 potentials directory) are parameterized for metal :doc:`units <units>`.
 You can use the BOP potential with any LAMMPS units, but you would need
 to create your own BOP potential file with coefficients listed in the
diff --git a/doc/src/pair_born.rst b/doc/src/pair_born.rst
index 28b91bc4cc6..752b722c3ad 100644
--- a/doc/src/pair_born.rst
+++ b/doc/src/pair_born.rst
@@ -13,6 +13,7 @@
 .. index:: pair_style born/coul/wolf/kk
 .. index:: pair_style born/coul/wolf/omp
 .. index:: pair_style born/coul/dsf
+.. index:: pair_style born/coul/dsf/kk
 .. index:: pair_style born/coul/dsf/omp
 
 pair_style born command
@@ -38,7 +39,7 @@ Accelerator Variants: *born/coul/wolf/gpu*, *born/coul/wolf/kk*, *born/coul/wolf
 pair_style born/coul/dsf command
 ================================
 
-Accelerator Variants: *born/coul/dsf/omp*
+Accelerator Variants: *born/coul/dsf/kk*, *born/coul/dsf/omp*
 
 Syntax
 """"""
diff --git a/doc/src/pair_bpm_peri.rst b/doc/src/pair_bpm_peri.rst
index 01e1544d3e5..115731f8d5d 100644
--- a/doc/src/pair_bpm_peri.rst
+++ b/doc/src/pair_bpm_peri.rst
@@ -21,7 +21,7 @@ Examples
 Description
 """""""""""
 
-.. versionadded:: TBD
+.. versionadded:: 2Sep2026
 
 Style *bpm/peri* supplies the short-range repulsive contact force
 between non-bonded peridynamic nodes for the :doc:`bond_style bpm/peri
diff --git a/doc/src/pair_charmm.rst b/doc/src/pair_charmm.rst
index 000e93b06ed..bc7455b3d36 100644
--- a/doc/src/pair_charmm.rst
+++ b/doc/src/pair_charmm.rst
@@ -15,6 +15,7 @@
 .. index:: pair_style lj/charmm/coul/msm
 .. index:: pair_style lj/charmm/coul/msm/omp
 .. index:: pair_style lj/charmmfsw/coul/charmmfsh
+.. index:: pair_style lj/charmmfsw/coul/charmmfsh/kk
 .. index:: pair_style lj/charmmfsw/coul/charmmfsh/omp
 .. index:: pair_style lj/charmmfsw/coul/long
 .. index:: pair_style lj/charmmfsw/coul/long/omp
@@ -43,7 +44,7 @@ Accelerator Variants: *lj/charmm/coul/msm/omp*
 pair_style lj/charmmfsw/coul/charmmfsh command
 ==============================================
 
-Accelerator Variants: *lj/charmmfsw/coul/charmmfsh/omp*
+Accelerator Variants: *lj/charmmfsw/coul/charmmfsh/kk*, *lj/charmmfsw/coul/charmmfsh/omp*
 
 pair_style lj/charmmfsw/coul/long command
 =========================================
diff --git a/doc/src/pair_coul_slater.rst b/doc/src/pair_coul_slater.rst
index 829ce8ae5d0..8533013fc80 100644
--- a/doc/src/pair_coul_slater.rst
+++ b/doc/src/pair_coul_slater.rst
@@ -1,5 +1,6 @@
 .. index:: pair_style coul/slater
 .. index:: pair_style coul/slater/cut
+.. index:: pair_style coul/slater/cut/kk
 .. index:: pair_style coul/slater/cut/omp
 .. index:: pair_style coul/slater/long
 .. index:: pair_style coul/slater/long/gpu
@@ -12,7 +13,7 @@ pair_style coul/slater command
 pair_style coul/slater/cut command
 ==================================
 
-Accelerator Variants: *coul/slater/cut/omp*
+Accelerator Variants: *coul/slater/cut/kk*, *coul/slater/cut/omp*
 
 pair_style coul/slater/long command
 ===================================
diff --git a/doc/src/pair_cs.rst b/doc/src/pair_cs.rst
index 297f4b738d8..6cf7b32f725 100644
--- a/doc/src/pair_cs.rst
+++ b/doc/src/pair_cs.rst
@@ -1,62 +1,70 @@
 .. index:: pair_style born/coul/dsf/cs
+.. index:: pair_style born/coul/dsf/cs/kk
 .. index:: pair_style born/coul/dsf/cs/omp
 .. index:: pair_style born/coul/long/cs
+.. index:: pair_style born/coul/long/cs/kk
 .. index:: pair_style born/coul/long/cs/gpu
 .. index:: pair_style born/coul/long/cs/omp
 .. index:: pair_style born/coul/wolf/cs
+.. index:: pair_style born/coul/wolf/cs/kk
 .. index:: pair_style born/coul/wolf/cs/gpu
 .. index:: pair_style born/coul/wolf/cs/omp
 .. index:: pair_style buck/coul/long/cs
+.. index:: pair_style buck/coul/long/cs/kk
 .. index:: pair_style buck/coul/long/cs/omp
 .. index:: pair_style coul/long/cs
+.. index:: pair_style coul/long/cs/kk
 .. index:: pair_style coul/long/cs/gpu
 .. index:: pair_style coul/long/cs/omp
 .. index:: pair_style coul/wolf/cs
+.. index:: pair_style coul/wolf/cs/kk
 .. index:: pair_style coul/wolf/cs/omp
 .. index:: pair_style lj/cut/coul/long/cs
+.. index:: pair_style lj/cut/coul/long/cs/kk
 .. index:: pair_style lj/cut/coul/long/cs/omp
 .. index:: pair_style lj/class2/coul/long/cs
+.. index:: pair_style lj/class2/coul/long/cs/kk
 .. index:: pair_style lj/class2/coul/long/cs/omp
 
 pair_style born/coul/dsf/cs command
 ===================================
 
-Accelerator Variants: *born/coul/dsf/cs/omp*
+Accelerator Variants: *born/coul/dsf/cs/kk*, *born/coul/dsf/cs/omp*
 
 pair_style born/coul/long/cs command
 ====================================
 
-Accelerator Variants: *born/coul/long/cs/gpu*, *born/coul/long/cs/omp*
+Accelerator Variants: *born/coul/long/cs/gpu*, *born/coul/long/cs/kk*, *born/coul/long/cs/omp*
 
 pair_style born/coul/wolf/cs command
 ====================================
 
-Accelerator Variants: *born/coul/wolf/cs/gpu*, *born/coul/wolf/cs/omp*
+Accelerator Variants: *born/coul/wolf/cs/gpu*, *born/coul/wolf/cs/kk*, *born/coul/wolf/cs/omp*
 
 pair_style buck/coul/long/cs command
 ====================================
 
-Accelerator Variants: *buck/coul/long/cs/omp*
+Accelerator Variants: *buck/coul/long/cs/kk*, *buck/coul/long/cs/omp*
 
 pair_style coul/long/cs command
 ===============================
 
-Accelerator Variants: *coul/long/cs/gpu*, *coul/long/cs/omp*
+Accelerator Variants: *coul/long/cs/gpu*, *coul/long/cs/kk*, *coul/long/cs/omp*
 
 pair_style coul/wolf/cs command
 ===============================
 
-Accelerator Variants: *coul/wolf/cs/omp*
+Accelerator Variants: *coul/wolf/cs/kk*, *coul/wolf/cs/omp*
 
 pair_style lj/cut/coul/long/cs command
 ======================================
 
-Accelerator Variants: *lj/cut/coul/long/cs/omp*
+Accelerator Variants: *lj/cut/coul/long/cs/kk*, *lj/cut/coul/long/cs/omp*
 
 pair_style lj/class2/coul/long/cs command
 =========================================
 
-Accelerator Variants: *lj/class2/coul/long/cs/omp*
+Accelerator Variants: *lj/class2/coul/long/cs/kk*, *lj/class2/coul/long/cs/omp*
 
 Syntax
 """"""
@@ -191,7 +199,7 @@ Mixing, shift, table, tail correction, restart, rRESPA info
 
 See the corresponding doc pages for pair styles without the "cs"
 suffix to see how mixing, shifting, tabulation, tail correction,
-restarting, and rRESPA are handled by theses pair styles.
+restarting, and rRESPA are handled by these pair styles.
 
 ----------
 
diff --git a/doc/src/pair_drip.rst b/doc/src/pair_drip.rst
index cb33fa7f1fd..7025c5fa60b 100644
--- a/doc/src/pair_drip.rst
+++ b/doc/src/pair_drip.rst
@@ -13,7 +13,7 @@ Syntax
 
    pair_style hybrid/overlay drip [styles ...]
 
-* styles = other styles to be overlayed with drip (optional)
+* styles = other pair styles to be added to drip (optional)
 
 Examples
 """"""""
diff --git a/doc/src/pair_dsmc.rst b/doc/src/pair_dsmc.rst
index 09bb5d90af1..217eb1cd7b4 100644
--- a/doc/src/pair_dsmc.rst
+++ b/doc/src/pair_dsmc.rst
@@ -53,11 +53,11 @@ commands:
 
 * sigma (area units, i.e. distance-squared)
 
-The global DSMC *max_cell_size* determines the maximum cell length
-used in the DSMC calculation.  A structured mesh is overlayed on the
-simulation box such that an integer number of cells are created in
-each direction for each processor's subdomain.  Cell lengths are
-adjusted up to the user-specified maximum cell size.
+The global DSMC *max_cell_size* determines the maximum cell length used
+in the DSMC calculation.  A structured mesh is applied to the simulation
+box such that an integer number of cells are created in each direction
+for each processor's subdomain.  Cell lengths are adjusted up to the
+user-specified maximum cell size.
 
 ----------
 
diff --git a/doc/src/pair_fep_soft.rst b/doc/src/pair_fep_soft.rst
index 2d717c7ac74..0b3525a9738 100644
--- a/doc/src/pair_fep_soft.rst
+++ b/doc/src/pair_fep_soft.rst
@@ -1,37 +1,45 @@
 .. index:: pair_style lj/cut/soft
+.. index:: pair_style lj/cut/soft/kk
 .. index:: pair_style lj/cut/soft/omp
 .. index:: pair_style lj/cut/soft/gapsys
 .. index:: pair_style lj/cut/coul/cut/soft
+.. index:: pair_style lj/cut/coul/cut/soft/kk
 .. index:: pair_style lj/cut/coul/cut/soft/gpu
 .. index:: pair_style lj/cut/coul/cut/soft/omp
 .. index:: pair_style lj/cut/coul/long/soft
+.. index:: pair_style lj/cut/coul/long/soft/kk
 .. index:: pair_style lj/cut/coul/long/soft/gpu
 .. index:: pair_style lj/cut/coul/long/soft/omp
 .. index:: pair_style lj/cut/tip4p/long/soft
 .. index:: pair_style lj/cut/tip4p/long/soft/omp
 .. index:: pair_style lj/charmm/coul/long/soft
+.. index:: pair_style lj/charmm/coul/long/soft/kk
 .. index:: pair_style lj/charmm/coul/long/soft/omp
 .. index:: pair_style lj/class2/soft
+.. index:: pair_style lj/class2/soft/kk
 .. index:: pair_style lj/class2/soft/omp
 .. index:: pair_style lj/class2/coul/cut/soft
 .. index:: pair_style lj/class2/coul/cut/soft/omp
 .. index:: pair_style lj/class2/coul/long/soft
 .. index:: pair_style lj/class2/coul/long/soft/omp
 .. index:: pair_style coul/cut/soft
+.. index:: pair_style coul/cut/soft/kk
 .. index:: pair_style coul/cut/soft/omp
 .. index:: pair_style coul/cut/soft/gapsys
 .. index:: pair_style coul/cut/soft/gapsys/omp
 .. index:: pair_style coul/long/soft
+.. index:: pair_style coul/long/soft/kk
 .. index:: pair_style coul/long/soft/omp
 .. index:: pair_style tip4p/long/soft
 .. index:: pair_style tip4p/long/soft/omp
 .. index:: pair_style morse/soft
+.. index:: pair_style morse/soft/kk
 .. index:: pair_style morse/soft/omp
 
 pair_style lj/cut/soft command
 ==============================
 
-Accelerator Variants: *lj/cut/soft/omp*
+Accelerator Variants: *lj/cut/soft/kk*, *lj/cut/soft/omp*
 
 pair_style lj/cut/soft/gapsys command
 =====================================
@@ -39,12 +47,12 @@ pair_style lj/cut/soft/gapsys command
 pair_style lj/cut/coul/cut/soft command
 =======================================
 
-Accelerator Variants: *lj/cut/coul/cut/soft/gpu*, *lj/cut/coul/cut/soft/omp*
+Accelerator Variants: *lj/cut/coul/cut/soft/gpu*, *lj/cut/coul/cut/soft/kk*, *lj/cut/coul/cut/soft/omp*
 
 pair_style lj/cut/coul/long/soft command
 ========================================
 
-Accelerator Variants: *lj/cut/coul/long/soft/gpu*, *lj/cut/coul/long/soft/omp*
+Accelerator Variants: *lj/cut/coul/long/soft/gpu*, *lj/cut/coul/long/soft/kk*, *lj/cut/coul/long/soft/omp*
 
 pair_style lj/cut/tip4p/long/soft command
 =========================================
@@ -54,12 +62,12 @@ Accelerator Variants: *lj/cut/tip4p/long/soft/omp*
 pair_style lj/charmm/coul/long/soft command
 ===========================================
 
-Accelerator Variants: *lj/charmm/coul/long/soft/omp*
+Accelerator Variants: *lj/charmm/coul/long/soft/kk*, *lj/charmm/coul/long/soft/omp*
 
 pair_style lj/class2/soft command
 =================================
 
-Accelerator Variants: *lj/class2/soft/omp*
+Accelerator Variants: *lj/class2/soft/kk*, *lj/class2/soft/omp*
 
 pair_style lj/class2/coul/cut/soft command
 ==========================================
@@ -74,7 +82,7 @@ Accelerator Variants: *lj/class2/coul/long/soft/omp*
 pair_style coul/cut/soft command
 ================================
 
-Accelerator Variants: *coul/cut/soft/omp*
+Accelerator Variants: *coul/cut/soft/kk*, *coul/cut/soft/omp*
 
 pair_style coul/cut/soft/gapsys command
 =======================================
@@ -84,7 +92,7 @@ Accelerator Variants: *coul/cut/soft/gapsys/omp*
 pair_style coul/long/soft command
 =================================
 
-Accelerator Variants: *coul/long/soft/omp*
+Accelerator Variants: *coul/long/soft/kk*, *coul/long/soft/omp*
 
 pair_style tip4p/long/soft command
 ==================================
@@ -94,7 +102,7 @@ Accelerator Variants: *tip4p/long/soft/omp*
 pair_style morse/soft command
 =============================
 
-Accelerator Variants: *morse/soft/omp*
+Accelerator Variants: *morse/soft/kk*, *morse/soft/omp*
 
 Syntax
 """"""
diff --git a/doc/src/pair_gran.rst b/doc/src/pair_gran.rst
index 10d3b3cb91f..99f79daee03 100644
--- a/doc/src/pair_gran.rst
+++ b/doc/src/pair_gran.rst
@@ -1,15 +1,17 @@
 .. index:: pair_style gran/hooke
+.. index:: pair_style gran/hooke/kk
 .. index:: pair_style gran/hooke/omp
 .. index:: pair_style gran/hooke/history
 .. index:: pair_style gran/hooke/history/omp
 .. index:: pair_style gran/hooke/history/kk
 .. index:: pair_style gran/hertz/history
+.. index:: pair_style gran/hertz/history/kk
 .. index:: pair_style gran/hertz/history/omp
 
 pair_style gran/hooke command
 =============================
 
-Accelerator Variants: *gran/hooke/omp*
+Accelerator Variants: *gran/hooke/kk*, *gran/hooke/omp*
 
 pair_style gran/hooke/history command
 =====================================
@@ -19,7 +21,7 @@ Accelerator Variants: *gran/hooke/history/omp*, *gran/hooke/history/kk*
 pair_style gran/hertz/history command
 =====================================
 
-Accelerator Variants: *gran/hertz/history/omp*
+Accelerator Variants: *gran/hertz/history/kk*, *gran/hertz/history/omp*
 
 Syntax
 """"""
diff --git a/doc/src/pair_granular.rst b/doc/src/pair_granular.rst
index 3f9460b00dc..681553f8c0a 100644
--- a/doc/src/pair_granular.rst
+++ b/doc/src/pair_granular.rst
@@ -220,7 +220,7 @@ The model requires the following inputs:
    when the bulk elastic response is triggered.  Lower values of
    :math:`\psi_b` delay the onset of the bulk elastic response.
 
-   6. *Damping coefficent* :math:`\eta_{n0} \ge 0` : The damping
+   6. *Damping coefficient* :math:`\eta_{n0} \ge 0` : The damping
    coefficient is a tunable parameter that controls damping in the
    normal direction.
 
@@ -416,7 +416,7 @@ The dimensionless coefficient of restitution :math:`e` specified as part
 of the normal contact model parameters should be between 0 and 1, but no
 error check is performed on this.
 
-.. versionchanged:: TBD
+.. versionchanged:: 2Sep2026
 
 This numerical solution is from :ref:`(Marshall, 2009) <Marshall2009_1>`
 where the factor of :math:`\sqrt{2}` arises from a difference in convention
diff --git a/doc/src/pair_hbond_dreiding.rst b/doc/src/pair_hbond_dreiding.rst
index af191619509..26ae2e6c394 100644
--- a/doc/src/pair_hbond_dreiding.rst
+++ b/doc/src/pair_hbond_dreiding.rst
@@ -174,11 +174,11 @@ in the examples above.
    A :doc:`pair_coeff <pair_coeff>` command can be specified multiple
    times for the same donor/acceptor type pair.  This enables multiple
    hydrogen types to be assigned to the same donor/acceptor type pair.
-   For other pair_styles, if the pair_coeff command is re-used for the
+   For other pair_styles, if the pair_coeff command is reused for the
    same I.J type pair, the settings for that type pair are overwritten.
    For the hydrogen bond potentials this is not the case; the settings
    are cumulative.  This means the only way to turn off a previous
-   setting, is to re-use the pair_style command and start over.
+   setting, is to reuse the pair_style command and start over.
 
 For the *hbond/dreiding/lj* style the list of coefficients is as
 follows:
diff --git a/doc/src/pair_lj_expand_sphere.rst b/doc/src/pair_lj_expand_sphere.rst
index ad37f676dc1..5f3f7fd8b5e 100644
--- a/doc/src/pair_lj_expand_sphere.rst
+++ b/doc/src/pair_lj_expand_sphere.rst
@@ -1,10 +1,11 @@
 .. index:: pair_style lj/expand/sphere
+.. index:: pair_style lj/expand/sphere/kk
 .. index:: pair_style lj/expand/sphere/omp
 
 pair_style lj/expand/sphere command
 ===================================
 
-Accelerator Variants: *lj/expand/sphere/omp*
+Accelerator Variants: *lj/expand/sphere/kk*, *lj/expand/sphere/omp*
 
 Syntax
 """"""
diff --git a/doc/src/pair_lj_relres.rst b/doc/src/pair_lj_relres.rst
index df5227ebbb4..3677bae632d 100644
--- a/doc/src/pair_lj_relres.rst
+++ b/doc/src/pair_lj_relres.rst
@@ -1,10 +1,11 @@
 .. index:: pair_style lj/relres
+.. index:: pair_style lj/relres/kk
 .. index:: pair_style lj/relres/omp
 
 pair_style lj/relres command
 ============================
 
-Accelerator Variants: *lj/relres/omp*
+Accelerator Variants: *lj/relres/kk*, *lj/relres/omp*
 
 Syntax
 """"""
@@ -219,7 +220,7 @@ Notice that the CG parameters are mixed only for interactions between atom
 types associated with hybrid sites, and that the cutoffs are
 mixed on the cluster basis.
 
-More examples can be found in the *examples/relres* folder.
+More examples can be found in the *examples/PACKAGES/relres* folder.
 
 ----------
 
diff --git a/doc/src/pair_lj_smooth_linear.rst b/doc/src/pair_lj_smooth_linear.rst
index 20b5e6cbda3..5cdcbb14405 100644
--- a/doc/src/pair_lj_smooth_linear.rst
+++ b/doc/src/pair_lj_smooth_linear.rst
@@ -1,10 +1,11 @@
 .. index:: pair_style lj/smooth/linear
+.. index:: pair_style lj/smooth/linear/kk
 .. index:: pair_style lj/smooth/linear/omp
 
 pair_style lj/smooth/linear command
 ===================================
 
-Accelerator Variants: *lj/smooth/linear/omp*
+Accelerator Variants: *lj/smooth/linear/kk*, *lj/smooth/linear/omp*
 
 Syntax
 """"""
diff --git a/doc/src/pair_lj_switch3_coulgauss_long.rst b/doc/src/pair_lj_switch3_coulgauss_long.rst
index 78019c6cb05..4b73d9f450a 100644
--- a/doc/src/pair_lj_switch3_coulgauss_long.rst
+++ b/doc/src/pair_lj_switch3_coulgauss_long.rst
@@ -133,7 +133,7 @@ These pair styles support the :doc:`pair_modify <pair_modify>` table and
 options since they can tabulate the short-range portion of the
 long-range Coulombic interactions.
 
-Thes pair styles do not support the :doc:`pair_modify <pair_modify>`
+These pair styles do not support the :doc:`pair_modify <pair_modify>`
 tail option for adding a long-range tail correction to the
 Lennard-Jones portion of the energy and pressure.
 
diff --git a/doc/src/pair_nm.rst b/doc/src/pair_nm.rst
index 9ac717f4f5b..5948e4d3695 100644
--- a/doc/src/pair_nm.rst
+++ b/doc/src/pair_nm.rst
@@ -1,6 +1,7 @@
 .. index:: pair_style nm/cut
 .. index:: pair_style nm/cut/kk
 .. index:: pair_style nm/cut/split
+.. index:: pair_style nm/cut/split/kk
 .. index:: pair_style nm/cut/coul/cut
 .. index:: pair_style nm/cut/coul/cut/kk
 .. index:: pair_style nm/cut/coul/long
@@ -18,7 +19,7 @@ Accelerator Variants: *nm/cut/kk*, *nm/cut/omp*
 pair_style nm/cut/split command
 ===============================
 
-Accelerator Variants: *nm/cut/split/omp*
+Accelerator Variants: *nm/cut/split/kk*, *nm/cut/split/omp*
 
 pair_style nm/cut/coul/cut command
 ==================================
diff --git a/doc/src/pair_pace.rst b/doc/src/pair_pace.rst
index 04060afbb2d..3e0167a4b0d 100644
--- a/doc/src/pair_pace.rst
+++ b/doc/src/pair_pace.rst
@@ -24,10 +24,14 @@ Syntax
 
   .. parsed-literal::
 
-     keyword = *product* or *recursive* or *chunksize*
+     keyword = *product* or *recursive* or *chunksize* or *neigh*
        *product* = use product algorithm for basis functions
        *recursive* = use recursive algorithm for basis functions
        *chunksize* value = number of atoms in each pass
+       *neigh* value = *auto* or *shared* or *global*
+         *auto* = select the team scratch memory level automatically (default)
+         *shared* = force on-chip (level 0) shared memory scratch
+         *global* = force global (level 1) memory scratch
 
 .. code-block:: LAMMPS
 
@@ -90,6 +94,41 @@ For example if there are 8192 atoms in the simulation and the
 *chunksize* is set to 4096, the ACE calculation will be broken up into
 two passes (running on a single GPU).
 
+.. versionadded:: 2Sep2026
+
+The keyword *neigh* is only applicable when using the pair styles *pace*
+and *pace/extrapolation* with the KOKKOS package on GPUs and is ignored
+otherwise, so that the same input file can be used with and without the
+KOKKOS package.  This keyword controls which level of Kokkos team scratch
+memory is used to build the short neighbor list.  Level 0 is fast on-chip
+shared memory, but it is a limited resource that can be exceeded when
+atoms have many neighbors and/or when there are many atomic species, which
+would otherwise abort the run with an error such as "Requested too much
+scratch memory on level 0".  Level 1 is (much larger) global memory,
+which avoids the limit at the cost of slower access.
+
+With the default value *auto*, the pair style queries the amount of
+shared memory available on the device (rather than assuming a fixed
+value such as 48 KiB, so that larger limits available in newer versions
+of the Kokkos library are used automatically) and transparently falls
+back to level 1 when the request does not fit into level 0, printing a
+warning the first time this happens.  The value *shared* forces the use
+of level 0 (on-chip) scratch memory, and *global* forces the use of
+level 1 (global) scratch memory; the latter can be used to silence the
+fallback warning or to force global memory when the automatic heuristic
+is too conservative.
+
+.. versionchanged:: 2Sep2026
+
+When *pace/kk* is used with the *product* keyword on a CPU back end
+(KOKKOS built with the OpenMP or Serial back end), the calculation now
+runs in the KOKKOS kernels and uses all available threads.  Previously
+*pace/kk* stopped with an error when more than one thread was used on a
+CPU.  With the *recursive* keyword, or for potentials whose correlation
+order exceeds what the CPU kernels support, *pace/kk* prints a warning
+and falls back to the non-accelerated evaluator, which is single
+threaded; use the *product* keyword to get the threaded calculation.
+
 Extrapolation grade
 """""""""""""""""""
 
diff --git a/doc/src/pair_style.rst b/doc/src/pair_style.rst
index 70b9eef3b7c..78bed83cce2 100644
--- a/doc/src/pair_style.rst
+++ b/doc/src/pair_style.rst
@@ -112,6 +112,7 @@ accelerated styles exist.
 * :doc:`hybrid/overlay <pair_hybrid>` - multiple styles of superposed pairwise interactions
 * :doc:`hybrid/scaled <pair_hybrid>` - multiple styles of scaled superposed pairwise interactions
 * :doc:`zero <pair_zero>` - neighbor list but no interactions
+* :doc:`zero/coul <pair_zero>` - like *zero*, but presents itself as a Coulombic pair style
 
 * :doc:`adp <pair_adp>` - angular dependent potential (ADP) of Mishin
 * :doc:`aip/water/2dm <pair_aip_water_2dm>` - anisotropic interfacial potential for water in 2d geometries
diff --git a/doc/src/pair_sw.rst b/doc/src/pair_sw.rst
index 7b4e52c3d9e..544c904f111 100644
--- a/doc/src/pair_sw.rst
+++ b/doc/src/pair_sw.rst
@@ -4,6 +4,7 @@
 .. index:: pair_style sw/kk
 .. index:: pair_style sw/omp
 .. index:: pair_style sw/mod
+.. index:: pair_style sw/mod/kk
 .. index:: pair_style sw/mod/omp
 
 pair_style sw command
@@ -14,7 +15,7 @@ Accelerator Variants: *sw/gpu*, *sw/intel*, *sw/kk*, *sw/omp*
 pair_style sw/mod command
 =========================
 
-Accelerator Variants: *sw/mod/omp*
+Accelerator Variants: *sw/mod/kk*, *sw/mod/omp*
 
 Syntax
 """"""
diff --git a/doc/src/pair_tersoff_mod.rst b/doc/src/pair_tersoff_mod.rst
index a667ae66059..1d6f443ef03 100644
--- a/doc/src/pair_tersoff_mod.rst
+++ b/doc/src/pair_tersoff_mod.rst
@@ -1,5 +1,6 @@
 .. index:: pair_style tersoff/mod
 .. index:: pair_style tersoff/mod/c
+.. index:: pair_style tersoff/mod/c/kk
 .. index:: pair_style tersoff/mod/gpu
 .. index:: pair_style tersoff/mod/kk
 .. index:: pair_style tersoff/mod/omp
@@ -13,7 +14,7 @@ Accelerator Variants: *tersoff/mod/gpu*, *tersoff/mod/kk*, *tersoff/mod/omp*
 pair_style tersoff/mod/c command
 ================================
 
-Accelerator Variants: *tersoff/mod/c/omp*
+Accelerator Variants: *tersoff/mod/c/kk*, *tersoff/mod/c/omp*
 
 Syntax
 """"""
diff --git a/doc/src/pair_tracker.rst b/doc/src/pair_tracker.rst
index dfe18a891dd..60b829481e7 100644
--- a/doc/src/pair_tracker.rst
+++ b/doc/src/pair_tracker.rst
@@ -137,6 +137,9 @@ means all types from 1 to M.  A leading asterisk means all types from
 (inclusive).  Note that the *type/include* keyword can be specified
 multiple times.
 
+An example input script using this pair style can be found in the
+``examples/PACKAGES/tracker`` folder.
+
 Mixing, shift, table, tail correction, restart, rRESPA info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
diff --git a/doc/src/pair_zero.rst b/doc/src/pair_zero.rst
index f9b552c48b1..d4ba96b1f67 100644
--- a/doc/src/pair_zero.rst
+++ b/doc/src/pair_zero.rst
@@ -1,16 +1,20 @@
 .. index:: pair_style zero
+.. index:: pair_style zero/coul
 
 pair_style zero command
 =======================
 
+pair_style zero/coul command
+============================
+
 Syntax
 """"""
 
 .. code-block:: LAMMPS
 
-   pair_style zero cutoff [nocoeff] [full]
+   pair_style style cutoff [nocoeff] [full]
 
-* zero = style name of this pair style
+* style = *zero* or *zero/coul*
 * cutoff = global cutoff (distance units)
 * nocoeff = ignore all pair_coeff parameters (optional)
 * full = build full neighbor list (optional)
@@ -24,6 +28,7 @@ Examples
    pair_style zero 5.0 nocoeff
    pair_coeff * *
    pair_coeff 1 2*4 3.0
+   pair_style zero/coul 12.0
 
 Description
 """""""""""
@@ -51,6 +56,23 @@ In this case, only the global cutoff will be used.
 The optional *full* flag builds a full neighbor list instead of the default
 half neighbor list.
 
+.. versionadded:: 2Sep2026
+
+Pair style *zero/coul* behaves exactly like pair style *zero*, but
+additionally presents itself as a Coulombic pair style: it declares
+compatibility with :doc:`kspace styles <kspace_style>` and provides its
+cutoff as the real-space Coulomb cutoff, while still computing no
+pairwise interactions.  This allows computing only the k-space
+contribution to forces and energies, or satisfying commands that require
+the presence of a Coulombic pair style, for example for testing and
+debugging purposes.  Note that the k-space calculation then misses the
+compensating real-space contribution, so the resulting forces and
+energies do not correspond to a complete Coulomb interaction.  Since the
+compatibility checks between kspace and pair styles are applied in both
+directions, pair style *zero/coul* cannot be used with kspace styles
+that require a pair style providing dispersion or TIP4P support (e.g.
+*pppm/disp* or *pppm/tip4p*).
+
 The following coefficients must be defined for each pair of atoms
 types via the :doc:`pair_coeff <pair_coeff>` command as in the examples
 above, or in the data file or restart files read by the
diff --git a/doc/src/plugin.rst b/doc/src/plugin.rst
index 3317ebad701..2daa9cee646 100644
--- a/doc/src/plugin.rst
+++ b/doc/src/plugin.rst
@@ -79,7 +79,7 @@ The *clear* command will unload all currently loaded plugins.
 
 .. versionadded:: 12Jun2025
 
-.. versionchanged:: TBD
+.. versionchanged:: 2Sep2026
 
 The *restore* command is no longer required and does nothing: loaded plugins
 are now kept in a process-global style registry that persists across the
diff --git a/doc/src/read_restart.rst b/doc/src/read_restart.rst
index 4ab9079625c..5a0de6ac526 100644
--- a/doc/src/read_restart.rst
+++ b/doc/src/read_restart.rst
@@ -231,7 +231,7 @@ Some pair styles, like the :doc:`granular pair styles <pair_gran>`, also
 use a fix to store "state" information that persists from timestep to
 timestep.  In the case of granular potentials, it is contact
 information between pairs of touching particles.  This info will also
-be re-enabled in the restart script, assuming you re-use the same
+be re-enabled in the restart script, assuming you reuse the same
 granular pair style.
 
 LAMMPS allows bond interactions (angle, etc) to be turned off or
diff --git a/doc/src/region.rst b/doc/src/region.rst
index 90df8e87547..3b531c59a93 100644
--- a/doc/src/region.rst
+++ b/doc/src/region.rst
@@ -3,7 +3,7 @@
 region command
 ==============
 
-Accelerator Variants: *block/kk*, *sphere/kk*
+Accelerator Variants: *block/kk*, *cone/kk*, *cylinder/kk*, *ellipsoid/kk*, *plane/kk*, *prism/kk*, *sphere/kk*
 
 Syntax
 """"""
@@ -72,12 +72,12 @@ Syntax
        *move* args = v_x v_y v_z
          v_x,v_y,v_z = equal-style variables for x,y,z displacement of region over time (distance units)
        *rotate* args = v_theta Px Py Pz Rx Ry Rz
-         v_theta = equal-style variable for rotaton of region over time (in radians)
+         v_theta = equal-style variable for rotation of region over time (in radians)
          Px,Py,Pz = origin for axis of rotation (distance units)
          Rx,Ry,Rz = axis of rotation vector
        *open* value = integer from 1-6 corresponding to face index (see below)
 
-* accelerated styles (with same args) = *block/kk, sphere/kk*
+* accelerated styles (with same args) = *block/kk, cone/kk, cylinder/kk, ellipsoid/kk, plane/kk, prism/kk, sphere/kk*
 
 Examples
 """"""""
diff --git a/doc/src/rerun.rst b/doc/src/rerun.rst
index 1c1b4fb5702..391ac1c05ba 100644
--- a/doc/src/rerun.rst
+++ b/doc/src/rerun.rst
@@ -49,7 +49,7 @@ Description
 
 Perform a pseudo simulation run where atom information is read one
 snapshot at a time from a dump file(s), and energies and forces are
-computed on the shapshot to produce thermodynamic or other output.
+computed on the snapshot to produce thermodynamic or other output.
 
 This can be useful in the following kinds of scenarios, after an
 initial simulation produced the dump file:
diff --git a/doc/src/restart.rst b/doc/src/restart.rst
index 1dfb711e9f9..430f08c0cd3 100644
--- a/doc/src/restart.rst
+++ b/doc/src/restart.rst
@@ -152,7 +152,7 @@ another machine.  In this case, you can use the :doc:`-r command-line switch <Ru
    new input script must specify any fixes you want to use.  Even when
    restart information is stored in the file, as it is for some fixes,
    commands may need to be re-specified in the new input script, in order
-   to re-use that information.  See the :doc:`read_restart <read_restart>`
+   to reuse that information.  See the :doc:`read_restart <read_restart>`
    command for information about what is stored in a restart file.
 
 ----------
diff --git a/doc/src/run_style.rst b/doc/src/run_style.rst
index af43a9b244d..f2aa5b863fb 100644
--- a/doc/src/run_style.rst
+++ b/doc/src/run_style.rst
@@ -375,6 +375,19 @@ REPLICA package.  Correspondingly the *respa/omp* style is available
 only if the OPENMP package was included. See the :doc:`Build package
 <Build_package>` page for more info.
 
+The *respa* style cannot be used with the KOKKOS package when any style
+runs on a GPU or other device, or when the package's atom communication,
+sorting, or atom map run on the device (the defaults of the :doc:`package
+kokkos <package>` command on a GPU).  It keeps a copy of the forces of each
+level and clears and sums those through the plain LAMMPS arrays, and it
+calls the force computations without the transfers between the host and
+the device that the *verlet* style performs for KOKKOS.  On a device this
+gives wrong forces with no indication that anything is amiss, so the
+combination is refused.  It can be used when everything stays on the host:
+a KOKKOS build without a device back end, or a device build with the
+*/kk/host* suffix on every style and *comm host*, *sort no*, and
+*atom/map no* package settings.
+
 Run style *verlet/split* is not compatible with kspace styles from
 the INTEL package and it is not compatible with any tip4p, dipole,
 or spin kspace styles.
diff --git a/doc/src/thermo_modify.rst b/doc/src/thermo_modify.rst
index 48c2515e515..bb41a4c2fb2 100644
--- a/doc/src/thermo_modify.rst
+++ b/doc/src/thermo_modify.rst
@@ -216,17 +216,29 @@ else the *line* setting (if specified) for that value is used, else
 the default setting is used.  A setting of *none* clears all previous
 settings, reverting all values to their default format.
 
+.. versionchanged:: 2Sep2026
+
+Format strings are checked when the thermo output is set up and LAMMPS
+will stop with an error if a format string does not match the kind of
+value it is applied to, for example when a "%d" conversion is used for a
+floating-point value.  Previously such a mismatch was not detected and
+silently produced incorrect output.  A format string may still contain
+arbitrary literal text, and may leave trailing values unformatted.
+
 .. note::
 
    The thermo output values *step* and *atoms* are stored internally as
    8-byte signed integers, rather than the usual 4-byte signed integers.
-   When specifying the *format int* option you can use a "%d"-style
-   format identifier in the format string and LAMMPS will convert this
-   to the corresponding 8-byte form when it is applied to those
-   keywords.  However, when specifying the *line* option or *format ID
-   string* option for *step* and *natoms*, you should specify a format
-   string appropriate for an 8-byte signed integer (i.e., one with "%ld"
-   or "%lld", depending on the platform).
+   You can use a "%d"-style format identifier for them in all variants of
+   the *format* keyword and LAMMPS will convert it to the corresponding
+   8-byte form when it is applied to those keywords.
+
+   .. versionchanged:: 2Sep2026
+
+   This conversion is now also applied to the *line* option and the
+   *format ID string* option.  Previously those required a format string
+   appropriate for an 8-byte signed integer (i.e., one with "%ld" or
+   "%lld", depending on the platform).
 
 The *temp* keyword is used to determine how thermodynamic temperature is
 calculated, which is used by all thermo quantities that require a
diff --git a/doc/src/variable.rst b/doc/src/variable.rst
index 57fe274041a..a610ef8329c 100644
--- a/doc/src/variable.rst
+++ b/doc/src/variable.rst
@@ -65,7 +65,7 @@ Syntax
                            inertia(group,dimdim), omega(group,dim)
          region functions = count(group,region), mass(group,region), charge(group,region),
                            xcm(group,dim,region), vcm(group,dim,region), fcm(group,dim,region),
-                           bound(group,dir,region), gyration(group,region), ke(group,reigon),
+                           bound(group,dir,region), gyration(group,region), ke(group,region),
                            angmom(group,dim,region), torque(group,dim,region),
                            inertia(group,dimdim,region), omega(group,dim,region)
          special functions = sum(x), min(x), max(x), ave(x), trap(x), slope(x), sort(x), rsort(x),
@@ -264,7 +264,7 @@ causes the next :doc:`jump <jump>` command encountered in the input
 script to be skipped.  This enables the construction of simple loops
 in the input script that are iterated over and then exited from.
 
-As explained above, an exhausted variable can be re-used in an input
+As explained above, an exhausted variable can be reused in an input
 script.  The *delete* style also removes the variable, the same as if
 it were exhausted, allowing it to be redefined later in the input
 script or when the input script is looped over.  This can be useful
@@ -376,9 +376,16 @@ to the variable.
 For the *format* style, an equal-style or compatible variable is
 specified along with a C-style format string, e.g. "%f" or "%.10g",
 which must be appropriate for formatting a double-precision
-floating-point value and may not have extra characters.  The default
-format is "%.15g".  This variable style allows an equal-style variable
-to be formatted precisely when it is evaluated.
+floating-point value.  The default format is "%.15g".  This variable
+style allows an equal-style variable to be formatted precisely when it
+is evaluated.
+
+.. versionchanged:: 2Sep2026
+
+A conversion in the format string must match a floating-point value.  The
+string may now also contain additional text and use all flags and
+modifiers supported by the C library, e.g. "%+12.6e" or "<%.4f>", which
+were previously rejected.
 
 Note that if you simply wish to print a variable value with desired
 precision to the screen or logfile via the :doc:`print <print>` or
@@ -467,7 +474,7 @@ specified before the Python function is invoked for the first time.
 Each time the variable is evaluated, the associated Python function is
 invoked, and the value it returns is also returned by the variable.
 Since the Python function can use other LAMMPS variables as input, or
-query interal LAMMPS quantities to perform its computation, this means
+query internal LAMMPS quantities to perform its computation, this means
 the variable can return a different value each time it is evaluated.
 
 The type of value stored in the variable is determined by the *format*
@@ -967,7 +974,7 @@ around its center of mass, ordered as Ixx,Iyy,Izz,Ixy,Iyz,Ixz.
 Omega() returns components of the angular velocity of the group of
 atoms around its center of mass.
 
-.. versionchanged:: TBD
+.. versionchanged:: 2Sep2026
 
 The inertia() and angmom() functions now include the contributions of
 :doc:`finite-size particles <Howto_spherical>`; previously all atoms
diff --git a/doc/src/write_restart.rst b/doc/src/write_restart.rst
index 837a557723e..0fc5a434ad2 100644
--- a/doc/src/write_restart.rst
+++ b/doc/src/write_restart.rst
@@ -67,7 +67,7 @@ switch <Run_options>` to convert a restart file to a data file.
    means the new input script must specify any fixes you want to use.
    Even when restart information is stored in the file, as it is for
    some fixes, commands may need to be re-specified in the new input
-   script, in order to re-use that information. Details are usually
+   script, in order to reuse that information. Details are usually
    given in the documentation of the respective command. Also, see the
    :doc:`read_restart <read_restart>` command for general information
    about what is stored in a restart file.
diff --git a/doc/utils/check-fix-adapt-tables.py b/doc/utils/check-fix-adapt-tables.py
index 6cc74d110c0..406f73e1234 100755
--- a/doc/utils/check-fix-adapt-tables.py
+++ b/doc/utils/check-fix-adapt-tables.py
@@ -304,7 +304,7 @@ def suggest(word, candidates):
 
 def main():
     argp = argparse.ArgumentParser(description=__doc__)
-    argp.add_argument('--root', help='LAMMPS repository root (default: script location)')
+    argp.add_argument('--root', help='LAMMPS repository root (default: script location)', required=True)
     argp.add_argument('--no-missing', action='store_true',
                       help='skip the code -> doc missing-entry report')
     argp.add_argument('--skip', action='append', default=[], metavar='PATTERN',
diff --git a/doc/utils/converters/.gitignore b/doc/utils/converters/.gitignore
deleted file mode 100644
index cd3cd53819a..00000000000
--- a/doc/utils/converters/.gitignore
+++ /dev/null
@@ -1,2 +0,0 @@
-*.egg-info
-/build
diff --git a/doc/utils/converters/.travis.yml b/doc/utils/converters/.travis.yml
deleted file mode 100644
index e2f7950a0e2..00000000000
--- a/doc/utils/converters/.travis.yml
+++ /dev/null
@@ -1,14 +0,0 @@
-language: python
-python:
-  - "3.2"
-  - "3.3"
-  - "3.4"
-
-install:
-  - if [[ $TRAVIS_PYTHON_VERSION == '3.2' ]]; then pip install 'coverage<4.0.0'; fi
-  - pip install coveralls
-
-script: coverage run --source lammpsdoc setup.py test
-
-after_success:
-    coveralls
diff --git a/doc/utils/converters/LICENSE b/doc/utils/converters/LICENSE
deleted file mode 100644
index 94a9ed024d3..00000000000
--- a/doc/utils/converters/LICENSE
+++ /dev/null
@@ -1,674 +0,0 @@
-                    GNU GENERAL PUBLIC LICENSE
-                       Version 3, 29 June 2007
-
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- Everyone is permitted to copy and distribute verbatim copies
- of this license document, but changing it is not allowed.
-
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-    it under the terms of the GNU General Public License as published by
-    the Free Software Foundation, either version 3 of the License, or
-    (at your option) any later version.
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-    This program is distributed in the hope that it will be useful,
-    but WITHOUT ANY WARRANTY; without even the implied warranty of
-    MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
-    GNU General Public License for more details.
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-    along with this program.  If not, see <http://www.gnu.org/licenses/>.
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-if any, to sign a "copyright disclaimer" for the program, if necessary.
-For more information on this, and how to apply and follow the GNU GPL, see
-<http://www.gnu.org/licenses/>.
-
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-into proprietary programs.  If your program is a subroutine library, you
-may consider it more useful to permit linking proprietary applications with
-the library.  If this is what you want to do, use the GNU Lesser General
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diff --git a/doc/utils/converters/README.md b/doc/utils/converters/README.md
deleted file mode 100644
index 6e33a7a7f3e..00000000000
--- a/doc/utils/converters/README.md
+++ /dev/null
@@ -1,104 +0,0 @@
-# LAMMPS Documentation Utilities
-
-[![Build Status](https://travis-ci.org/rbberger/lammps-doc-utils.svg?branch=master)](https://travis-ci.org/rbberger/lammps-doc-utils)
-
-[![Coverage Status](https://coveralls.io/repos/github/rbberger/lammps-doc-utils/badge.svg?branch=master)](https://coveralls.io/github/rbberger/lammps-doc-utils?branch=master)
-
-This repository contains a set of utilities to convert existing LAMMPS
-documentation text files into ReStructured Text. These files can then be used
-to generate documentation using Sphinx (www.sphinx-doc.org).
-
-The goal of these tools is to simplify the transition to this new format by
-automatically transforming existing formatting and adding some semantic
-replacements.
-
-## Contents
-
-* A Python port of txt2html
-* A new txt2rst utility which transforms txt files directly into ReStructured
-  Text for Sphinx
-* Unit tests
-
-## Prerequisites
-
-* Currently these tools only run on Python 3
-
-## Sphinx requirements
-
-The generated ReStructured Text assumes you've installed both `sphinx` and
-`sphinxcontrib-images`. Both can be installed through pip:
-
-```
-pip3 install sphinx
-pip3 install sphinxcontrib-images
-```
-
-Once Sphinx is set up adjust your configuration `conf.py` to use the
-`sphinxcontrib-images` extension:
-
-```python
-extensions = [
-              ...
-              'sphinxcontrib.images',
-              ...
-]
-```
-
-## Installation
-
-1. Clone this repository
-2. Install using setup.py
-
-   ```bash
-   python setup.py install
-   ```
-
-## Usage
-
-Convert .txt files using `txt2rst`:
-
-```bash
-# single files
-txt2rst Manual.txt > Manual.rst
-
-# multiple files
-txt2rst *.txt
-```
-
-## Backwards compatibility with txt2html
-
-### RST portions
-
-Since the original txt2html passes through HTML tags the following syntax can
-be used to invalidate RST code:
-
-```html
-<!-- RST
-
-.. toctree::
-   :maxdepth: 2
-   :numbered:
-   
-   Section_intro
-   Section_start
-   Section_commands
-
-END_RST -->
-```
-
-### HTML_ONLY portions
-
-At the same time, some contents of the original txt files might no longer be
-needed when compiling the RST files using Sphinx. These regions can be marked
-using a HTML_ONLY region:
-
-```html
-<!-- HTML_ONLY -->
-<HEAD>
-<TITLE>LAMMPS Users Manual</TITLE>
-...
-</HEAD>
-
-<BODY>
-<!-- END_HTML_ONLY -->
-```
diff --git a/doc/utils/converters/lammpsdoc/__init__.py b/doc/utils/converters/lammpsdoc/__init__.py
deleted file mode 100644
index e69de29bb2d..00000000000
diff --git a/doc/utils/converters/lammpsdoc/doc_anchor_check.py b/doc/utils/converters/lammpsdoc/doc_anchor_check.py
deleted file mode 100644
index a072ab1a68c..00000000000
--- a/doc/utils/converters/lammpsdoc/doc_anchor_check.py
+++ /dev/null
@@ -1,60 +0,0 @@
-#! /usr/bin/env python3
-# LAMMPS Documentation Utilities
-#
-# Scan for duplicate anchor labels in documentation files
-#
-# Copyright (C) 2017 Richard Berger
-#
-# This program is free software: you can redistribute it and/or modify
-# it under the terms of the GNU General Public License as published by
-# the Free Software Foundation, either version 3 of the License, or
-# (at your option) any later version.
-#
-# This program is distributed in the hope that it will be useful,
-# but WITHOUT ANY WARRANTY; without even the implied warranty of
-# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
-# GNU General Public License for more details.
-#
-# You should have received a copy of the GNU General Public License
-# along with this program.  If not, see <http://www.gnu.org/licenses/>.
-import re
-import sys
-import argparse
-
-def main():
-    parser = argparse.ArgumentParser(description='scan for duplicate anchor labels in documentation files')
-    parser.add_argument('files',  metavar='file', nargs='+', help='one or more files to scan')
-    parsed_args = parser.parse_args()
-
-    anchor_pattern = re.compile(r'^:link\(([^,\)]*)\)')
-    anchors = {}
-
-    for filename in parsed_args.files:
-        with open(filename, 'rt') as f:
-            for line_number, line in enumerate(f):
-                m = anchor_pattern.match(line)
-                if m:
-                    label = m.group(1)
-                    if label in anchors:
-                        anchors[label].append((filename, line_number+1))
-                    else:
-                        anchors[label] = [(filename, line_number+1)]
-
-    count = 0
-
-    for label in sorted(anchors.keys()):
-        if len(anchors[label]) > 1:
-            print(label)
-            count += 1
-            for filename, line_number in anchors[label]:
-                print(" - %s:%d" % (filename, line_number))
-
-
-    if count > 0:
-        print("Found %d anchor label errors." % count)
-        sys.exit(1)
-    else:
-        print("No anchor label errors.")
-
-if __name__ == "__main__":
-    main()
diff --git a/doc/utils/converters/lammpsdoc/lammps_filters.py b/doc/utils/converters/lammpsdoc/lammps_filters.py
deleted file mode 100644
index 7b1481ceb9b..00000000000
--- a/doc/utils/converters/lammpsdoc/lammps_filters.py
+++ /dev/null
@@ -1,113 +0,0 @@
-# LAMMPS Documentation Utilities
-#
-# Copyright (C) 2015 Richard Berger
-#
-# This program is free software: you can redistribute it and/or modify
-# it under the terms of the GNU General Public License as published by
-# the Free Software Foundation, either version 3 of the License, or
-# (at your option) any later version.
-#
-# This program is distributed in the hope that it will be useful,
-# but WITHOUT ANY WARRANTY; without even the implied warranty of
-# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
-# GNU General Public License for more details.
-#
-# You should have received a copy of the GNU General Public License
-# along with this program.  If not, see <http://www.gnu.org/licenses/>.
-
-import re
-
-def detect_local_toc(paragraph):
-    local_toc_pattern = re.compile(r"[0-9]+\.[0-9]*\s+.+<BR>", re.MULTILINE)
-
-    m = local_toc_pattern.match(paragraph)
-
-    if m:
-        return ""
-
-    return paragraph
-
-def indent(content):
-    indented = ""
-    for line in content.splitlines():
-        indented += "   %s\n" % line
-    return indented
-
-def detect_and_format_notes(paragraph):
-    note_pattern = re.compile(r"(?P<type>(IMPORTANT )?NOTE):\s+(?P<content>.+)", re.MULTILINE | re.DOTALL)
-
-    if note_pattern.match(paragraph):
-        m = note_pattern.match(paragraph)
-        content = m.group('content')
-        content = indent(content.strip())
-
-        if m.group('type') == 'IMPORTANT NOTE':
-            paragraph = '.. warning::\n\n' + content + '\n'
-        else:
-            paragraph = '.. note::\n\n' + content + '\n'
-    return paragraph
-
-def detect_and_add_command_to_index(content):
-    command_pattern = re.compile(r"^(?P<command>.+) command\s*\n")
-    m = command_pattern.match(content)
-
-    if m:
-        cmd = m.group('command')
-        index = ".. index:: %s\n\n" % cmd
-        return index + content
-
-    return content
-
-def filter_file_header_until_first_horizontal_line(content):
-    hr = '----------\n\n'
-    first_hr = content.find(hr)
-
-    common_links = "\n.. _lws: http://lammps.sandia.gov\n" \
-                   ".. _ld: Manual.html\n" \
-                   ".. _lc: Commands_all.html\n"
-
-    if first_hr >= 0:
-        return content[first_hr+len(hr):].lstrip() + common_links
-    return content
-
-def promote_doc_keywords(content):
-    content = content.replace('**Syntax:**\n', 'Syntax\n'
-                                               '""""""\n')
-    content = content.replace('**Examples:**\n', 'Examples\n'
-                                                 '""""""""\n')
-    content = content.replace('**Description:**\n', 'Description\n'
-                                                    '"""""""""""\n')
-    content = content.replace('**Restart, fix_modify, output, run start/stop, minimize info:**\n',
-                              'Restart, fix_modify, output, run start/stop, minimize info\n'
-                              '""""""""""""""""""""""""""""""""""""""""""""""""""""""""""\n')
-    content = content.replace('**Restrictions:**', 'Restrictions\n'
-                                                   '""""""""""""\n')
-    content = content.replace('**Related commands:**\n', 'Related commands\n'
-                                                         '""""""""""""""""\n')
-    content = content.replace('**Default:**\n', 'Default\n'
-                                                '"""""""\n')
-    return content
-
-def filter_multiple_horizontal_rules(content):
-    return re.sub(r"----------[\s\n]+----------", '', content)
-
-
-def merge_preformatted_sections(content):
-    mergable_section_pattern = re.compile(r"\.\. parsed-literal::\n"
-                                          r"\n"
-                                          r"(?P<listingA>((   [^\n]+\n)|(^\n))+)\n\s*"
-                                          r"^\.\. parsed-literal::\n"
-                                          r"\n"
-                                          r"(?P<listingB>((   [^\n]+\n)|(^\n))+)\n", re.MULTILINE | re.DOTALL)
-
-    m = mergable_section_pattern.search(content)
-
-    while m:
-        content = mergable_section_pattern.sub(r".. parsed-literal::\n"
-                                            r"\n"
-                                            r"\g<listingA>"
-                                            r"\g<listingB>"
-                                            r"\n", content)
-        m = mergable_section_pattern.search(content)
-
-    return content
diff --git a/doc/utils/converters/lammpsdoc/txt2html.py b/doc/utils/converters/lammpsdoc/txt2html.py
deleted file mode 100644
index 93f1b257a59..00000000000
--- a/doc/utils/converters/lammpsdoc/txt2html.py
+++ /dev/null
@@ -1,728 +0,0 @@
-#! /usr/bin/env python3
-# LAMMPS Documentation Utilities
-#
-# Python rewrite of txt2html
-# The original txt2html was written in C by Steve Plimpton
-# (https://sjplimp.github.io/)
-#
-# Copyright (C) 2015 Richard Berger
-#
-# This program is free software: you can redistribute it and/or modify
-# it under the terms of the GNU General Public License as published by
-# the Free Software Foundation, either version 3 of the License, or
-# (at your option) any later version.
-#
-# This program is distributed in the hope that it will be useful,
-# but WITHOUT ANY WARRANTY; without even the implied warranty of
-# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
-# GNU General Public License for more details.
-#
-# You should have received a copy of the GNU General Public License
-# along with this program.  If not, see <http://www.gnu.org/licenses/>.
-
-import os
-import re
-import sys
-import argparse
-
-
-class Markup(object):
-    BOLD_START = "["
-    BOLD_END = "]"
-    ITALIC_START = "{"
-    ITALIC_END = "}"
-    START_PLACEHOLDER = "<<PLACEHOLDER>>"
-    END_PLACEHOLDER = "<</PLACEHOLDER>>"
-    PUNCTUATION_CHARACTERS = '.,;:?!()'
-
-    def __init__(self):
-        link_regex = r"(?P<text>[^\"]+)\"_(?P<link>[^\s\t\n]+)"
-        self.link_pattern = re.compile(link_regex)
-        self.aliases = {}
-        self.references = set()
-
-    def convert(self, text):
-        text = self.bold(text)
-        text = self.italic(text)
-        text = self.link(text)
-        return text
-
-    def add_link_alias(self, name, href):
-        self.aliases[name] = href
-
-    def add_internal_reference(self, name):
-        self.references.add(name)
-
-    def bold(self, text):
-        text = text.replace("\\" + Markup.BOLD_START, Markup.START_PLACEHOLDER)
-        text = text.replace("\\" + Markup.BOLD_END, Markup.END_PLACEHOLDER)
-        text = text.replace(Markup.BOLD_START, self.bold_start())
-        text = text.replace(Markup.BOLD_END, self.bold_end())
-        text = text.replace(Markup.START_PLACEHOLDER, Markup.BOLD_START)
-        text = text.replace(Markup.END_PLACEHOLDER, Markup.BOLD_END)
-        return text
-
-    def italic(self, text):
-        text = text.replace("\\" + Markup.ITALIC_START, Markup.START_PLACEHOLDER)
-        text = text.replace("\\" + Markup.ITALIC_END, Markup.END_PLACEHOLDER)
-        text = text.replace(Markup.ITALIC_START, self.italic_start())
-        text = text.replace(Markup.ITALIC_END, self.italic_end())
-        text = text.replace(Markup.START_PLACEHOLDER, Markup.ITALIC_START)
-        text = text.replace(Markup.END_PLACEHOLDER, Markup.ITALIC_END)
-        return text
-
-    def link(self, text):
-        for name, link in self.link_pattern.findall(text):
-            link = link.rstrip(Markup.PUNCTUATION_CHARACTERS)
-            href = self.create_link(name, link)
-            text = text.replace('\"%s\"_%s' % (name, link), href, 1)
-        return text
-
-
-class HTMLMarkup(Markup):
-    def __init__(self):
-        super().__init__()
-
-    def bold_start(self):
-        return "<B>"
-
-    def bold_end(self):
-        return "</B>"
-
-    def italic_start(self):
-        return "<I>"
-
-    def italic_end(self):
-        return "</I>"
-
-    def create_link(self, content, link):
-        if link in self.aliases:
-            href = self.aliases[link]
-        else:
-            href = link
-
-        return "<A HREF = \"" + href + "\">" + content + "</A>"
-
-
-class Formatting(object):
-    UNORDERED_LIST_MODE = "unordered-list"
-    ORDERED_LIST_MODE = "ordered-list"
-
-    def __init__(self, markup):
-        image_regex = r"^image\((?P<file>[^\,]+)(,(?P<link>[^\,]+))?\)"
-        named_link_regex = r"^link\((?P<name>[^\,]+)\)"
-        define_link_alias_regex = r"^link\((?P<alias>[^\,]+),(?P<value>[^\,]+)\)"
-        self.image_pattern = re.compile(image_regex)
-        self.named_link_pattern = re.compile(named_link_regex)
-        self.define_link_alias_pattern = re.compile(define_link_alias_regex)
-        self.markup = markup
-        self.first_header = ""
-        self.current_list_mode = Formatting.UNORDERED_LIST_MODE
-        self.current_command_list = []
-
-    def convert(self, command, paragraph, commands):
-        self.current_command_list = commands
-        if command == "p":
-            return self.paragraph(paragraph)
-        elif command == "b":
-            return self.linebreak(paragraph)
-        elif command == "pre":
-            return self.preformat(paragraph)
-        elif command == "c":
-            return self.center(paragraph)
-        elif command == "h1" or command == "h2" or command == "h3" or \
-                        command == "h4" or command == "h5" or command == "h6":
-            level = int(command[1])
-            return self.header(paragraph, level)
-        elif command == "ul":
-            return self.unordered_list(paragraph)
-        elif command == "ol":
-            return self.ordered_list(paragraph)
-        elif command == "dl":
-            return self.definition_list(paragraph)
-        elif command == "l":
-            if "olb" in commands:
-              self.current_list_mode = Formatting.ORDERED_LIST_MODE
-            elif "ulb" in commands:
-              self.current_list_mode = Formatting.UNORDERED_LIST_MODE
-
-            return self.list_item(paragraph)
-        elif command == "dt":
-            return self.definition_term(paragraph)
-        elif command == "dd":
-            return self.definition_description(paragraph)
-        elif command == "ulb":
-            self.current_list_mode = Formatting.UNORDERED_LIST_MODE
-            return self.unordered_list_begin(paragraph)
-        elif command == "ule":
-            return self.unordered_list_end(paragraph)
-        elif command == "olb":
-            self.current_list_mode = Formatting.ORDERED_LIST_MODE
-            return self.ordered_list_begin(paragraph)
-        elif command == "ole":
-            self.current_list_mode = Formatting.UNORDERED_LIST_MODE
-            return self.ordered_list_end(paragraph)
-        elif command == "dlb":
-            return self.definition_list_begin(paragraph)
-        elif command == "dle":
-            return self.definition_list_end(paragraph)
-        elif command == "all(p)":
-            return self.all_paragraphs(paragraph)
-        elif command == "all(c)":
-            return self.all_centered(paragraph)
-        elif command == "all(b)":
-            return self.all_breaks(paragraph)
-        elif command == "all(l)":
-            return self.all_list_items(paragraph)
-        elif command == "line":
-            return self.horizontal_rule(paragraph)
-        elif command.startswith("image"):
-            m = self.image_pattern.match(command)
-            return self.image(paragraph, file=m.group('file'), link=m.group('link'))
-        elif command.startswith("link"):
-            m = self.named_link_pattern.match(command)
-            if m:
-                return self.named_link(paragraph, name=m.group('name'))
-            m2 = self.define_link_alias_pattern.match(command)
-            if m2:
-                return self.define_link_alias(paragraph, alias=m2.group('alias'), value=m2.group('value'))
-        elif command.startswith("tb"):
-            configuration = self.get_table_configuration(command)
-            return self.table(paragraph, configuration)
-        return ""
-
-    def math(self, paragraph):
-        return self.paragraph(paragraph) + "\n"
-
-    def paragraph(self, paragraph):
-        return "<P>" + paragraph + "</P>"
-
-    def linebreak(self, paragraph):
-        return paragraph + "<BR>"
-
-    def preformat(self, paragraph):
-        return "<PRE>" + paragraph + "</PRE>"
-
-    def center(self, paragraph):
-        return "<CENTER>" + paragraph + "</CENTER>"
-
-    def header(self, paragraph, level):
-        if self.first_header == "":
-            self.first_header = paragraph.strip()
-        return "<H%d>%s</H%d>" % (level, paragraph, level)
-
-    def unordered_list(self, paragraph):
-        converted = self.unordered_list_begin("")
-        for line in paragraph.splitlines():
-            converted += self.unordered_list_item(line) + "\n"
-        return self.unordered_list_end(converted)
-
-    def ordered_list(self, paragraph):
-        converted = self.ordered_list_begin("")
-        for index, line in enumerate(paragraph.splitlines()):
-            converted += self.ordered_list_item(line, index+1) + "\n"
-        return self.ordered_list_end(converted)
-
-    def definition_list(self, paragraph):
-        converted = self.definition_list_begin("")
-        is_title = True
-        for line in paragraph.splitlines():
-            if is_title:
-                converted += self.definition_term(line) + "\n"
-            else:
-                converted += self.definition_description(line) + "\n"
-
-            is_title = not is_title
-
-        return self.definition_list_end(converted)
-
-    def list_item(self, paragraph, index=None):
-        if self.current_list_mode == Formatting.ORDERED_LIST_MODE:
-            return self.ordered_list_item(paragraph, index)
-        return self.unordered_list_item(paragraph)
-
-    def unordered_list_item(self, paragraph):
-        return "<LI>" + paragraph
-
-    def ordered_list_item(self, paragraph, index):
-        return self.unordered_list_item(paragraph)
-
-    def definition_term(self, paragraph):
-        return "<DT>" + paragraph
-
-    def definition_description(self, paragraph):
-        return "<DD>" + paragraph
-
-    def unordered_list_begin(self, paragraph):
-        return "<UL>" + paragraph
-
-    def unordered_list_end(self, paragraph):
-        return paragraph + "</UL>"
-
-    def ordered_list_begin(self, paragraph):
-        return "<OL>" + paragraph
-
-    def ordered_list_end(self, paragraph):
-        return paragraph + "</OL>"
-
-    def definition_list_begin(self, paragraph):
-        return "<DL>" + paragraph
-
-    def definition_list_end(self, paragraph):
-        return paragraph + "</DL>"
-
-    def all_paragraphs(self, paragraph):
-        converted = ""
-        for line in paragraph.splitlines():
-            converted += self.paragraph(line) + "\n"
-        return converted
-
-    def all_centered(self, paragraph):
-        converted = ""
-        for line in paragraph.splitlines():
-            converted += self.center(line) + "\n"
-        return converted
-
-    def all_breaks(self, paragraph):
-        return paragraph.replace("\n", "<BR>\n")
-
-    def all_list_items(self, paragraph):
-        converted = ""
-        for line in paragraph.splitlines():
-            converted += self.list_item(line) + "\n"
-        return converted
-
-    def horizontal_rule(self, paragraph):
-        return "<HR>" + paragraph
-
-    def image(self, paragraph, file, link=None):
-        converted = "<IMG SRC = \"" + file + "\">"
-        if link:
-            converted = "<A HREF = \"" + link + "\">" + converted + "</A>"
-        return converted + paragraph
-
-    def named_link(self, paragraph, name):
-        return "<A NAME = \"" + name + "\"></A>" + paragraph
-
-    def define_link_alias(self, paragraph, alias, value):
-        self.markup.add_link_alias(alias, value)
-        return paragraph
-
-    def get_table_configuration(self, command):
-        config = {
-            'separator': ',',
-            'num_columns': 0,
-            'border_width': 1,
-            'table_alignment': 'center'
-        }
-
-        table_regex = r"^tb\((?P<configuration>.+)\)"
-        table_pattern = re.compile(table_regex)
-
-        m = table_pattern.match(command)
-        if m:
-            entries = m.groups('configuration')[0].split(',')
-            alignments = {'l': 'left', 'c': 'center', 'r' : 'right'}
-            vertical_alignments = {'t': 'top', 'm': 'middle', 'ba' : 'baseline', 'bo': 'bottom'}
-
-            for entry in entries:
-                lhs, rhs = entry.split('=')
-
-                if lhs == 'c':
-                    config['num_columns'] = int(rhs)
-                elif lhs == 's':
-                    config['separator'] = rhs
-                elif lhs == 'b':
-                    config['border_width'] = int(rhs)
-                elif lhs == 'w':
-                    if rhs.endswith("%"):
-                        config['table_width'] = rhs
-                    else:
-                        config['cell_width'] = rhs
-                elif lhs == "a":
-                    config['table_alignment'] = alignments[rhs]
-                elif lhs == "ea":
-                    config['cell_alignment'] = alignments[rhs]
-                elif lhs == "eva":
-                    config['cell_vertical_alignment'] = vertical_alignments[rhs]
-                elif lhs.startswith("cw") and len(lhs) >= 3:
-                    column = int(lhs[2:]) - 1
-                    if 'custom_cell_width' not in config:
-                        config['custom_cell_width'] = {}
-                    config['custom_cell_width'][column] = rhs
-                elif lhs.startswith("ca") and len(lhs) >= 3:
-                    column = int(lhs[2:]) - 1
-                    if 'custom_cell_alignment' not in config:
-                        config['custom_cell_alignment'] = {}
-                    config['custom_cell_alignment'][column] = alignments[rhs]
-
-        return config
-
-    def table(self, paragraph, configuration):
-        if configuration['num_columns'] == 0:
-            rows = self.create_table_with_columns_based_on_newlines(paragraph, configuration['separator'])
-        else:
-            rows = self.create_table_with_fixed_number_of_columns(paragraph, configuration['separator'],
-                                                                  configuration['num_columns'])
-
-        tbl = "<DIV ALIGN=%s>" % configuration['table_alignment']
-        tbl += "<TABLE  "
-
-        if 'table_width' in configuration:
-            tbl += "WIDTH=\"%s\" " % configuration['table_width']
-
-        tbl += "BORDER=%d >\n" % configuration['border_width']
-
-        for row_idx in range(len(rows)):
-            columns = rows[row_idx]
-            tbl += "<TR"
-
-            if 'cell_alignment' in configuration:
-                tbl += " ALIGN=\"%s\"" % configuration['cell_alignment']
-
-            if 'cell_vertical_alignment' in configuration:
-                tbl += " VALIGN =\"%s\"" % configuration['cell_vertical_alignment']
-
-            tbl += ">"
-
-            for col_idx in range(len(columns)):
-                col = columns[col_idx]
-                tbl += "<TD "
-
-                if 'custom_cell_width' in configuration:
-                    if col_idx in configuration['custom_cell_width']:
-                        tbl += "WIDTH=\"%s\"" % configuration['custom_cell_width'][col_idx]
-                else:
-                    if 'cell_width' in configuration:
-                        tbl += "WIDTH=\"%s\"" % configuration['cell_width']
-
-                if 'custom_cell_alignment' in configuration:
-                    if col_idx in configuration['custom_cell_alignment']:
-                        tbl += " ALIGN =\"%s\"" % configuration['custom_cell_alignment'][col_idx]
-
-                tbl += ">"
-                tbl += col
-
-                if row_idx < len(rows) and col_idx < len(columns) - 1:
-                    tbl += "</TD>"
-
-            if row_idx < len(rows) - 1:
-                tbl += "</TD></TR>\n"
-
-        tbl += "\n"
-        tbl += "</TD></TR>"
-        tbl += "</TABLE></DIV>\n"
-        return tbl
-
-    def create_table_with_columns_based_on_newlines(self, paragraph, separator):
-        rows = []
-        lines = paragraph.splitlines()
-        for line in lines:
-            rows.append(line.split(separator))
-        return rows
-
-    def create_table_with_fixed_number_of_columns(self, paragraph, separator, num_columns):
-        cells = paragraph.split(separator)
-        current_row = []
-        rows = []
-
-        for cell in cells:
-            current_row.append(cell.strip('\n'))
-
-            if len(current_row) == num_columns:
-                rows.append(current_row)
-                current_row = []
-
-        if len(current_row) > 0:
-            rows.append(current_row)
-
-        return rows
-
-
-class HTMLFormatting(Formatting):
-    def __init__(self, markup):
-        super().__init__(markup)
-
-    def begin_document(self):
-        return "<HTML>\n"
-
-    def end_document(self):
-        return "</HTML>\n"
-
-    def raw_html(self, content):
-        return content
-
-
-class TxtParser(object):
-    def __init__(self):
-        self.markup = HTMLMarkup()
-        self.format = HTMLFormatting(self.markup)
-        self.append_page_break = False
-        self.create_title = False
-        self.page_title = ""
-        self.paragraph_filters = []
-        self.document_filters = []
-
-    def convert(self, content):
-        converted = self.format.begin_document()
-
-        if len(content) > 0:
-            self.parse_link_aliases_and_find_title(content)
-
-            if self.create_title and self.page_title != "":
-                converted += "<HEAD>\n"
-                converted += "<TITLE>%s</TITLE>\n" % self.page_title
-                converted += "</HEAD>\n"
-
-            converted += self.transform_paragraphs(content)
-
-        if self.append_page_break:
-            converted += "<!-- PAGE BREAK -->\n"
-
-        converted += self.format.end_document()
-
-        for doc_filter in self.document_filters:
-            converted = doc_filter(converted)
-
-        return converted
-
-    def parse_link_aliases_and_find_title(self, content):
-        for paragraph, is_raw in self.paragraphs(content):
-            if not is_raw:
-                self.convert_paragraph(paragraph)
-        self.page_title = self.format.first_header
-
-    def transform_paragraphs(self, content):
-        converted = ""
-        for paragraph, is_raw in self.paragraphs(content):
-            if is_raw:
-                converted += paragraph
-            else:
-                converted_paragraph = self.convert_paragraph(paragraph)
-                for paragraph_filter in self.paragraph_filters:
-                    converted_paragraph = paragraph_filter(converted_paragraph)
-                converted += converted_paragraph
-        return converted
-
-    def convert_paragraph(self, paragraph):
-        if self.is_raw_html_paragraph(paragraph):
-            return self.format.raw_html(paragraph) + '\n'
-
-        if self.is_math_paragraph(paragraph):
-            return self.format.math(self.do_markup(paragraph))
-
-        if self.has_formatting(paragraph):
-            paragraph = self.do_markup(paragraph)
-            return self.do_formatting(paragraph)
-
-        return self.format.paragraph(self.do_markup(paragraph)) + "\n"
-
-    def has_formatting(self, paragraph):
-        return self.last_word(paragraph).startswith(":")
-
-    def last_word(self, text):
-        return text.split()[-1]
-
-    def order_commands(self, commands):
-        return list(reversed(commands))
-
-    def do_formatting(self, paragraph):
-        last_word = self.last_word(paragraph)
-        format_str = paragraph[paragraph.rfind(last_word):]
-        format_str = format_str.strip('\n')
-        paragraph = paragraph.replace(format_str, "")
-        commands = format_str[1:].strip()
-        command_regex = r"(?P<command>[^\(,]+(\([^\)]+\))?),?"
-        command_pattern = re.compile(command_regex)
-
-        commands = [x[0] for x in command_pattern.findall(commands)]
-
-        for command in self.order_commands(commands):
-            paragraph = self.format.convert(command, paragraph, commands)
-
-        return paragraph + '\n'
-
-    def do_markup(self, paragraph):
-        return self.markup.convert(paragraph)
-
-    def paragraphs(self, content):
-        paragraph = []
-        last_line_had_format = False
-        ignore_lines = False
-        raw_lines = False
-
-        for line in self.lines(content):
-            if self.is_ignored_textblock_begin(line):
-                if len(paragraph) > 0:
-                    yield ('\n'.join(paragraph) + '\n', False)
-                paragraph = []
-                last_line_had_format = False
-                ignore_lines = True
-            elif self.is_ignored_textblock_end(line):
-                ignore_lines = False
-                continue
-            elif self.is_raw_textblock_begin(line):
-                if len(paragraph) > 0:
-                    yield ('\n'.join(paragraph) + '\n', False)
-                paragraph = []
-                last_line_had_format = False
-                raw_lines = True
-                continue
-            elif self.is_raw_textblock_end(line):
-                if len(paragraph) > 0:
-                    yield ('\n'.join(paragraph) + '\n', True)
-                paragraph = []
-                raw_lines = False
-                continue
-
-            if ignore_lines:
-                continue
-            elif raw_lines:
-                paragraph.append(line)
-                continue
-
-            if self.is_paragraph_separator(line) or last_line_had_format:
-                if len(paragraph) > 0:
-                    yield ('\n'.join(paragraph) + '\n', False)
-
-                if self.is_paragraph_separator(line):
-                    paragraph = []
-                    last_line_had_format = False
-                else:
-                    paragraph = [line]
-                    last_line_had_format = self.has_formatting(line)
-            else:
-                paragraph.append(line)
-                last_line_had_format = self.has_formatting(line)
-
-        if len(paragraph) > 0:
-            yield ('\n'.join(paragraph) + '\n', False)
-
-    def is_ignored_textblock_begin(self, line):
-        return line.startswith('<!-- RST')
-
-    def is_ignored_textblock_end(self, line):
-        return line.startswith('END_RST -->')
-
-    def is_raw_textblock_begin(self, line):
-        return False
-
-    def is_raw_textblock_end(self, line):
-        return False
-
-    def is_raw_html_paragraph(self, paragraph):
-        return paragraph.startswith('<') and paragraph.endswith('>\n')
-
-    def is_math_paragraph(self, paragraph):
-        return ('\\begin\{equation\}' in paragraph) and ('\\end\{equation\}' in paragraph)
-
-    def is_paragraph_separator(self, line):
-        return len(line) == 0 or line.isspace()
-
-    def lines(self, content):
-        lines = content.splitlines()
-        current_line = ""
-        i = 0
-
-        while i < len(lines):
-            current_line += lines[i]
-
-            if current_line.endswith("\\"):
-                current_line = current_line[0:-1]
-            else:
-                yield current_line
-                current_line = ""
-
-            i += 1
-
-
-class Txt2Html(TxtParser):
-    def __init__(self):
-        super().__init__()
-        self.markup = HTMLMarkup()
-        self.format = HTMLFormatting(self.markup)
-
-    def is_paragraph_separator(self, line):
-        return line.startswith(".. HTML_ONLY") or \
-               line.startswith(".. END_HTML_ONLY") or \
-               super().is_paragraph_separator(line)
-
-
-class TxtConverter:
-    def get_argument_parser(self):
-        return None
-
-    def get_output_filename(self, path):
-        return ""
-
-    def create_converter(self, args):
-        return None
-
-    def run(self, args=sys.argv[1:], out=sys.stdout, err=sys.stderr):
-        parser = self.get_argument_parser()
-        parsed_args = parser.parse_args(args)
-
-        write_to_files = parsed_args.output_dir or (len(parsed_args.files) > 1)
-
-        for filename in parsed_args.files:
-            if parsed_args.skip_files and filename in parsed_args.skip_files:
-                continue
-
-            with open(filename, 'r') as f:
-                if parsed_args.verbose:
-                    print("Converting", filename, "...", file=err)
-                content = f.read()
-                converter = self.create_converter(parsed_args)
-
-                try:
-                    result = converter.convert(content)
-                except Exception as e:
-                    msg = "###########################################################################\n" \
-                          " ERROR: " + e.args[0] + "\n" \
-                          "###########################################################################\n"
-                    print(msg, file=err)
-                    result = msg
-
-                if write_to_files:
-                    if parsed_args.output_dir:
-                        output_filename = os.path.join(parsed_args.output_dir, os.path.basename(self.get_output_filename(filename)))
-                    else:
-                        output_filename = self.get_output_filename(filename)
-                    with open(output_filename, "w+t") as outfile:
-                        outfile.write(result)
-                else:
-                    print(result, end='', file=out)
-
-
-class Txt2HtmlConverter(TxtConverter):
-    def get_argument_parser(self):
-        parser = argparse.ArgumentParser(description='converts a text file with simple formatting & markup into HTML.\n'
-                                                     'formatting & markup specification is given in README')
-        parser.add_argument('-b', dest='breakflag', action='store_true', help='add a page-break comment to end of each'
-                                                                              'HTML file. useful when set of HTML files'
-                                                                              ' will be converted to PDF')
-        parser.add_argument('-x', metavar='file-to-skip', dest='skip_files', action='append')
-        parser.add_argument('--verbose', '-v', dest='verbose', action='store_true')
-        parser.add_argument('--output-directory', '-o', dest='output_dir')
-        parser.add_argument('--generate-title', dest='create_title', action='store_true', help='add HTML head page'
-                                                                                               'title based on first '
-                                                                                               'h1,h2,h3,h4... element')
-        parser.add_argument('files',  metavar='file', nargs='+', help='one or more files to convert')
-        return parser
-
-    def create_converter(self, args):
-        converter = Txt2Html()
-        converter.append_page_break = args.breakflag
-        converter.create_title = args.create_title
-        return converter
-
-    def get_output_filename(self, path):
-        filename, ext = os.path.splitext(path)
-        return filename + ".html"
-
-def main():
-    app = Txt2HtmlConverter()
-    app.run()
-
-if __name__ == "__main__":
-    main()
diff --git a/doc/utils/converters/lammpsdoc/txt2rst.py b/doc/utils/converters/lammpsdoc/txt2rst.py
deleted file mode 100644
index 8119ad3a786..00000000000
--- a/doc/utils/converters/lammpsdoc/txt2rst.py
+++ /dev/null
@@ -1,416 +0,0 @@
-#! /usr/bin/env python3
-# LAMMPS Documentation Utilities
-#
-# Converter of LAMMPS documentation format to Sphinx ReStructured Text
-#
-# Copyright (C) 2015 Richard Berger
-#
-# This program is free software: you can redistribute it and/or modify
-# it under the terms of the GNU General Public License as published by
-# the Free Software Foundation, either version 3 of the License, or
-# (at your option) any later version.
-#
-# This program is distributed in the hope that it will be useful,
-# but WITHOUT ANY WARRANTY; without even the implied warranty of
-# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
-# GNU General Public License for more details.
-#
-# You should have received a copy of the GNU General Public License
-# along with this program.  If not, see <http://www.gnu.org/licenses/>.
-
-import os
-import re
-import argparse
-from lammpsdoc import lammps_filters
-from lammpsdoc.txt2html import Markup, Formatting, TxtParser, TxtConverter
-
-
-class RSTMarkup(Markup):
-    def __init__(self):
-        super().__init__()
-
-    def bold_start(self):
-        return "**"
-
-    def bold_end(self):
-        return "**"
-
-    def italic_start(self):
-        return "*"
-
-    def italic_end(self):
-        return "*"
-
-    def bold(self, text):
-        """ RST requires a space after inline formats.
-        For words which only partially apply a format add a backslash and whitespace to create valid RST"""
-        text = re.sub(r'([^\s\\])\[([^\]\\]+)\]', r'\1\\ [\2]', text)
-        text = re.sub(r'([^\\]?)\[([^\]\\]+)\]([^\s])', r'\1[\2]\\ \3', text)
-        text = super().bold(text)
-        return text
-
-    def italic(self, text):
-        """ RST requires a space after inline formats.
-        For words which only partially apply a format add a backslash and whitespace to create valid RST"""
-        text = re.sub(r'([^\s\\])\{([^\}\\]+)\}', r'\1\\ {\2}', text)
-        text = re.sub(r'([^\\]?)\{([^\}\\]+)\}([^\s])', r'\1{\2}\\ \3', text)
-        text = super().italic(text)
-        return text
-
-    def convert(self, text):
-        text = self.escape_rst_chars(text)
-        text = super().convert(text)
-        text = self.inline_math(text)
-        return text
-
-    def escape_rst_chars(self, text):
-        text = text.replace('*', '\\*')
-        text = text.replace('^', '\\^')
-        text = text.replace('|', '\\|')
-        text = re.sub(r'([^"])_([ \t\n\r\f])', r'\1\\\\_\2', text)
-        text = re.sub(r'([^"])_([^ \t\n\r\f])', r'\1\\_\2', text)
-        return text
-
-    def unescape_rst_chars(self, text):
-        text = text.replace('\\*', '*')
-        text = text.replace('\\^', '^')
-        text = self.unescape_underscore(text)
-        text = text.replace('\\|', '|')
-        return text
-
-    def unescape_underscore(self, text):
-        return text.replace('\\_', '_')
-
-    def inline_math(self, text):
-        start_pos = text.find("\\(")
-        end_pos = text.find("\\)")
-
-        while start_pos >= 0 and end_pos >= 0:
-            original = text[start_pos:end_pos+2]
-            formula = original[2:-2]
-            formula = self.unescape_rst_chars(formula)
-            replacement = ":math:`" + formula.replace('\n', ' ').strip() + "`"
-            text = text.replace(original, replacement)
-
-            start_pos = text.find("\\(")
-            end_pos = text.find("\\)")
-
-        return text
-
-    def create_link(self, content, href):
-        content = content.strip()
-        content = content.replace('\n', ' ')
-
-        href = self.unescape_rst_chars(href)
-
-        anchor_pos = href.find('#')
-
-        if anchor_pos >= 0 and not href.startswith('http'):
-            href = href[anchor_pos+1:]
-            return ":ref:`%s <%s>`" % (content, href)
-
-        if href in self.references:
-            return ":ref:`%s <%s>`" % (content, href)
-        elif href in self.aliases:
-            href = "%s_" % href
-        elif href.endswith('.html') and not href.startswith('http') and 'USER/atc' not in href:
-            href = href[0:-5]
-            return ":doc:`%s <%s>`" % (content, href)
-
-        return "`%s <%s>`_" % (content, href)
-
-
-class RSTFormatting(Formatting):
-    RST_HEADER_TYPES = '#*=-^"'
-
-    def __init__(self, markup):
-        super().__init__(markup)
-        self.indent_level = 0
-
-    def paragraph(self, content):
-        if self.indent_level > 0:
-            return '\n' + self.list_indent(content.strip(), self.indent_level)
-
-        return content.strip() + "\n"
-
-    def center(self, content):
-        return content
-
-    def linebreak(self, content):
-        return content.strip()
-
-    def preformat(self, content):
-        content = self.markup.unescape_underscore(content)
-        if self.indent_level > 0:
-            return self.list_indent("\n.. parsed-literal::\n\n" + self.indent(content.rstrip()), self.indent_level)
-        return "\n.. parsed-literal::\n\n" + self.indent(content.rstrip())
-
-    def horizontal_rule(self, content):
-        return "\n----------\n\n" + content.strip()
-
-    def image(self, content, file, link=None):
-        # 2017-12-07: commented out to disable thumbnail processing due to dropping
-        #             support for obsolete sphinxcontrib.images extension
-        #
-        #if link and (link.lower().endswith('.jpg') or
-        #                 link.lower().endswith('.jpeg') or
-        #                 link.lower().endswith('.png') or
-        #                 link.lower().endswith('.gif')):
-        #    converted = ".. thumbnail:: " + self.markup.unescape_rst_chars(link) + "\n"
-        #else:
-        converted = ".. image:: " + self.markup.unescape_rst_chars(file) + "\n"
-        if link:
-            converted += "   :target: " + self.markup.unescape_rst_chars(link) + "\n"
-
-        if "c" in self.current_command_list:
-            converted += "   :align: center\n"
-
-        return converted + content.strip()
-
-    def named_link(self, paragraph, name):
-        self.markup.add_internal_reference(name)
-        return (".. _%s:\n\n" % name) + paragraph
-
-    def define_link_alias(self, paragraph, alias, value):
-        self.markup.add_link_alias(alias, value)
-        return (".. _%s: %s\n\n" % (alias, value)) + paragraph
-
-    def header(self, content, level):
-        header_content = content.strip()
-        header_content = re.sub(r'[0-9]+\.([0-9]*\.?)*\s+', '', header_content)
-        header_underline = RSTFormatting.RST_HEADER_TYPES[level-1] * len(header_content)
-        return header_content + "\n" + header_underline + "\n"
-
-    def unordered_list_item(self, paragraph):
-        return "* " + paragraph.strip().replace('\n', '\n  ')
-
-    def ordered_list_item(self, paragraph, index):
-        if index is None:
-            index = "#"
-        return str(index) + ". " + paragraph.strip().replace('\n', '\n   ')
-
-    def definition_term(self, paragraph):
-        return paragraph.strip()
-
-    def definition_description(self, paragraph):
-        return self.indent(paragraph.strip())
-
-    def unordered_list_begin(self, paragraph):
-        self.indent_level += 1
-        return paragraph
-
-    def unordered_list_end(self, paragraph):
-        self.indent_level -= 1
-        return paragraph.rstrip() + '\n'
-
-    def ordered_list_begin(self, paragraph):
-        if paragraph.startswith('* '):
-            paragraph = '#. ' + paragraph[2:]
-        self.indent_level += 1
-        return paragraph
-
-    def definition_list_begin(self, paragraph):
-        return paragraph
-
-    def definition_list_end(self, paragraph):
-        return paragraph
-
-    def ordered_list_end(self, paragraph):
-        self.indent_level -= 1
-        return paragraph.rstrip() + '\n'
-
-    def ordered_list(self, paragraph):
-        paragraph = super().ordered_list(paragraph)
-        return paragraph.rstrip() + '\n'
-
-    def unordered_list(self, paragraph):
-        paragraph = super().unordered_list(paragraph)
-        return paragraph.rstrip() + '\n'
-
-    def all_breaks(self, paragraph):
-        indented = ""
-        for line in paragraph.splitlines():
-            indented += "| %s\n" % line
-        indented += "| \n"
-        return indented
-
-    def begin_document(self):
-        return ""
-
-    def end_document(self):
-        return ""
-
-    def raw_html(self, content):
-        raw_directive = ".. raw:: html\n\n"
-        return raw_directive + self.indent(content)
-
-    def indent(self, content):
-        indented = ""
-        for line in content.splitlines():
-            indented += "   %s\n" % line
-        return indented
-
-    def list_indent(self, content, level=1):
-        indented = ""
-        for line in content.splitlines():
-            indented += "  " * level + ("%s\n" % line)
-        return indented
-
-    def get_max_column_widths(self, rows):
-        num_columns = max([len(row) for row in rows])
-        max_widths = [0] * num_columns
-
-        for columns in rows:
-            for col_idx, column in enumerate(columns):
-                max_widths[col_idx] = max(max_widths[col_idx], len(column.strip())+2)
-
-        return max_widths
-
-    def create_table_horizontal_line(self, max_widths):
-        cell_borders = ['-' * width for width in max_widths]
-        return '+' + '+'.join(cell_borders) + "+"
-
-    def table(self, paragraph, configuration):
-        paragraph = self.protect_rst_directives(paragraph)
-
-        if configuration['num_columns'] == 0:
-            rows = self.create_table_with_columns_based_on_newlines(paragraph, configuration['separator'])
-        else:
-            rows = self.create_table_with_fixed_number_of_columns(paragraph, configuration['separator'],
-                                                                  configuration['num_columns'])
-
-        column_widths = self.get_max_column_widths(rows)
-        max_columns = len(column_widths)
-        horizontal_line = self.create_table_horizontal_line(column_widths) + "\n"
-
-        tbl = horizontal_line
-
-        for row_idx in range(len(rows)):
-            columns = rows[row_idx]
-
-            tbl += "| "
-            for col_idx in range(max_columns):
-                if col_idx < len(columns):
-                    col = columns[col_idx].strip()
-                else:
-                    col = ""
-
-                tbl += col.ljust(column_widths[col_idx]-2, ' ')
-                tbl += " |"
-
-                if col_idx < max_columns - 1:
-                    tbl += " "
-            tbl += "\n"
-            tbl += horizontal_line
-
-        tbl = self.restore_rst_directives(tbl)
-        return tbl
-
-    def protect_rst_directives(self, content):
-        content = content.replace(":doc:", "0DOC0")
-        content = content.replace(":ref:", "0REF0")
-        return content
-
-    def restore_rst_directives(self, content):
-        content = content.replace("0DOC0", ":doc:")
-        content = content.replace("0REF0", ":ref:")
-        return content
-
-    def math(self, content):
-        eqs = content.split(r'\end{equation}')
-
-        text = ""
-
-        if len(eqs) > 1:
-            post = eqs[-1].strip()
-            eqs = eqs[0:-1]
-        else:
-            post = ""
-
-        for eq in eqs:
-            if len(eq.strip()) == 0:
-                continue
-            parts = eq.split(r'\begin{equation}')
-            assert(len(parts) == 1 or len(parts) == 2)
-            if len(parts) == 2:
-                start = parts[0].strip()
-                body = parts[1]
-            else:
-                start = ""
-                body = parts[0]
-
-            body = self.markup.unescape_rst_chars(body)
-
-            if len(start) > 0:
-                text += start + "\n"
-            text += "\n.. math::\n\n"
-            text += self.indent(r'\begin{equation}' + body.strip('\n') + r'\end{equation}')
-            text += "\n"
-
-        return text + post
-
-
-class Txt2Rst(TxtParser):
-    def __init__(self):
-        super().__init__()
-        self.markup = RSTMarkup()
-        self.format = RSTFormatting(self.markup)
-        self.register_filters()
-
-    def register_filters(self):
-        self.paragraph_filters.append(lammps_filters.detect_and_format_notes)
-        self.document_filters.append(lammps_filters.filter_file_header_until_first_horizontal_line)
-        self.document_filters.append(lammps_filters.detect_and_add_command_to_index)
-        self.document_filters.append(lammps_filters.filter_multiple_horizontal_rules)
-        self.document_filters.append(lammps_filters.promote_doc_keywords)
-        self.document_filters.append(lammps_filters.merge_preformatted_sections)
-
-    def is_ignored_textblock_begin(self, line):
-        return line.startswith('<!-- HTML_ONLY -->')
-
-    def is_ignored_textblock_end(self, line):
-        return line.startswith('<!-- END_HTML_ONLY -->')
-
-    def is_raw_textblock_begin(self, line):
-        return line.startswith('<!-- RST')
-
-    def is_raw_textblock_end(self, line):
-        return line.startswith('END_RST -->')
-
-    def order_commands(self, commands):
-        if 'ule' in commands and 'l' in commands and commands.index('ule') >  commands.index('l'):
-            return commands
-        elif 'ole' in commands and 'l' in commands and commands.index('ole') > commands.index('l'):
-            return commands
-        return super().order_commands(commands)
-
-    def transform_paragraphs(self, content):
-        if self.format.indent_level > 0:
-            raise Exception("unbalanced number of ulb,ule or olb,ole pairs!")
-        return super().transform_paragraphs(content)
-
-
-class Txt2RstConverter(TxtConverter):
-    def get_argument_parser(self):
-        parser = argparse.ArgumentParser(description='converts a text file with simple formatting & markup into '
-                                                     'Restructured Text for Sphinx.')
-        parser.add_argument('-x', metavar='file-to-skip', dest='skip_files', action='append')
-        parser.add_argument('--verbose', '-v', dest='verbose', action='store_true')
-        parser.add_argument('--output-directory', '-o', dest='output_dir')
-        parser.add_argument('files',  metavar='file', nargs='+', help='one or more files to convert')
-        return parser
-
-    def create_converter(self, args):
-        return Txt2Rst()
-
-    def get_output_filename(self, path):
-        filename, ext = os.path.splitext(path)
-        return filename + ".rst"
-
-
-def main():
-    app = Txt2RstConverter()
-    app.run()
-
-if __name__ == "__main__":
-    main()
diff --git a/doc/utils/converters/setup.py b/doc/utils/converters/setup.py
deleted file mode 100644
index 275c9b0c0be..00000000000
--- a/doc/utils/converters/setup.py
+++ /dev/null
@@ -1,16 +0,0 @@
-from setuptools import setup
-
-setup(name='LAMMPS Documentation Utilities',
-      version='2.0.1',
-      description='Utilities to convert existing LAMMPS documentation text files into ReStructured Text',
-      url='https://github.com/rbberger/lammps-doc-utils',
-      author='Richard Berger',
-      author_email='richard.berger@outlook.com',
-      license='GPL',
-      packages=['lammpsdoc'],
-      test_suite='nose.collector',
-      tests_require=['nose'],
-      entry_points = {
-          "console_scripts": ['rst_anchor_check = lammpsdoc.rst_anchor_check:main ']
-      },
-)
diff --git a/doc/utils/converters/tests/test_lammps_filters.py b/doc/utils/converters/tests/test_lammps_filters.py
deleted file mode 100644
index 8d2fa2e5776..00000000000
--- a/doc/utils/converters/tests/test_lammps_filters.py
+++ /dev/null
@@ -1,56 +0,0 @@
-# LAMMPS Documentation Utilities
-#
-# Copyright (C) 2015 Richard Berger
-#
-# This program is free software: you can redistribute it and/or modify
-# it under the terms of the GNU General Public License as published by
-# the Free Software Foundation, either version 3 of the License, or
-# (at your option) any later version.
-#
-# This program is distributed in the hope that it will be useful,
-# but WITHOUT ANY WARRANTY; without even the implied warranty of
-# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
-# GNU General Public License for more details.
-#
-# You should have received a copy of the GNU General Public License
-# along with this program.  If not, see <http://www.gnu.org/licenses/>.
-
-import unittest
-from lammpsdoc import txt2rst
-
-class TestStructuralFilters(unittest.TestCase):
-    def setUp(self):
-        self.txt2rst = txt2rst.Txt2Rst()
-
-    def test_detect_and_replace_warnings(self):
-        s = self.txt2rst.convert("IMPORTANT NOTE: Content\n")
-        self.assertEqual(".. warning::\n\n"
-                         "   Content\n"
-                         "\n", s)
-
-    def test_detect_and_replace_note(self):
-        s = self.txt2rst.convert("NOTE: Content\n")
-        self.assertEqual(".. note::\n\n"
-                         "   Content\n"
-                         "\n", s)
-
-    def test_detect_command_and_add_to_index(self):
-        s = self.txt2rst.convert("some command\n")
-        self.assertEqual(".. index:: some\n\n"
-                         "some command\n\n", s)
-
-    def test_filter_file_header_and_append_common_links(self):
-        s = self.txt2rst.convert("some random text\n"
-                                 "which should be ignored\n"
-                                 "----------\n\n"
-                                 "Title\n")
-        self.assertEqual("Title\n\n"
-                         "\n.. _lws: http://lammps.sandia.gov\n"
-                         ".. _ld: Manual.html\n"
-                         ".. _lc: Commands_all.html\n", s)
-
-    def test_filter_multiple_horizontal_rules(self):
-        s = self.txt2rst.convert(":hline\n"
-                                 "   \n\n"
-                                 ":hline\n")
-        self.assertEqual("\n\n", s)
diff --git a/doc/utils/converters/tests/test_txt2html.py b/doc/utils/converters/tests/test_txt2html.py
deleted file mode 100644
index d806a2973dc..00000000000
--- a/doc/utils/converters/tests/test_txt2html.py
+++ /dev/null
@@ -1,674 +0,0 @@
-# LAMMPS Documentation Utilities
-#
-# Copyright (C) 2015 Richard Berger
-#
-# This program is free software: you can redistribute it and/or modify
-# it under the terms of the GNU General Public License as published by
-# the Free Software Foundation, either version 3 of the License, or
-# (at your option) any later version.
-#
-# This program is distributed in the hope that it will be useful,
-# but WITHOUT ANY WARRANTY; without even the implied warranty of
-# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
-# GNU General Public License for more details.
-#
-# You should have received a copy of the GNU General Public License
-# along with this program.  If not, see <http://www.gnu.org/licenses/>.
-
-import unittest
-import tempfile
-import io
-import os
-from lammpsdoc import txt2html
-
-class TestBasicFormatting(unittest.TestCase):
-    def setUp(self):
-        self.txt2html = txt2html.Txt2Html()
-
-    def test_empty_string(self):
-        self.assertEqual(self.txt2html.convert(""), "<HTML>\n"
-                                                     "</HTML>\n")
-
-    def test_single_paragraph(self):
-        self.assertEqual(self.txt2html.convert("Hello World!\n"), "<HTML>\n"
-                                                                   "<P>Hello World!\n"
-                                                                   "</P>\n"
-                                                                   "</HTML>\n")
-
-    def test_two_paragraphs(self):
-        s = self.txt2html.convert("Hello World!\n\nBye World!\n")
-        self.assertEqual(s, "<HTML>\n"
-                             "<P>Hello World!\n"
-                             "</P>\n"
-                             "<P>Bye World!\n"
-                             "</P>\n"
-                             "</HTML>\n")
-
-    def test_line_concat(self):
-        s = self.txt2html.convert("Hello World!\\\nBye World!\n")
-        self.assertEqual(s, "<HTML>\n"
-                             "<P>Hello World!Bye World!\n"
-                             "</P>\n"
-                             "</HTML>\n")
-
-    def test_html_pass_through(self):
-        s = self.txt2html.convert("<div>Raw HTML</div>\n")
-        self.assertEqual(s, "<HTML>\n"
-                             "<div>Raw HTML</div>\n\n"
-                             "</HTML>\n")
-
-    def test_ignore_rst(self):
-        s = self.txt2html.convert("<!-- RST\n\n"
-                                  ".. toctree::\n"
-                                  "   :maxdepth: 2\n"
-                                  "   :numbered:\n"
-                                  "\n"
-                                  "   Introduction\n"
-                                  "END_RST -->\n")
-        self.assertEqual("<HTML>\n"
-                         "</HTML>\n", s)
-
-    def test_ignore_html_only_markup(self):
-        s = self.txt2html.convert("<!-- HTML_ONLY -->\n"
-                                  "Hello World!\n"
-                                  "<!-- END_HTML_ONLY -->\n")
-        self.assertEqual("<HTML>\n"
-                         "<!-- HTML_ONLY -->\n"
-                         "Hello World!\n"
-                         "<!-- END_HTML_ONLY -->\n\n"
-                         "</HTML>\n", s)
-
-
-class TestMarkup(unittest.TestCase):
-    def setUp(self):
-        self.markup = txt2html.HTMLMarkup()
-        self.txt2html = txt2html.Txt2Html()
-
-    def test_bold(self):
-        self.assertEqual("<B>bold</B>", self.markup.convert("[bold]"))
-
-    def test_italic(self):
-        self.assertEqual("<I>italic</I>", self.markup.convert("{italic}"))
-
-    def test_escape_markup(self):
-        s = self.markup.convert("[bold] = \\[bold\\]\n"
-                                "{italic} = \\{italic\\}\n")
-        self.assertEqual("<B>bold</B> = [bold]\n"
-                          "<I>italic</I> = {italic}\n", s)
-
-    def test_link_markup(self):
-        self.assertEqual("<A HREF = \"link\">Text</A>", self.markup.convert('"Text"_link'))
-
-    def test_multiline_link_markup(self):
-        s = self.txt2html.convert('"Te\n'
-                                  'xt"_link')
-        self.assertEqual("<HTML>\n"
-                          "<P><A HREF = \"link\">Te\n"
-                          "xt</A>\n"
-                          "</P>\n"
-                          "</HTML>\n", s)
-
-    def test_ignore_punctuation_in_link(self):
-        self.assertEqual("<A HREF = \"link\">Text</A>.", self.markup.convert('"Text"_link.'))
-        self.assertEqual("<A HREF = \"link\">Text</A>,", self.markup.convert('"Text"_link,'))
-        self.assertEqual("<A HREF = \"link\">Text</A>;", self.markup.convert('"Text"_link;'))
-        self.assertEqual("<A HREF = \"link\">Text</A>:", self.markup.convert('"Text"_link:'))
-        self.assertEqual("<A HREF = \"link\">Text</A>?", self.markup.convert('"Text"_link?'))
-        self.assertEqual("<A HREF = \"link\">Text</A>!", self.markup.convert('"Text"_link!'))
-        self.assertEqual("<A HREF = \"link\">Text</A>(", self.markup.convert('"Text"_link('))
-        self.assertEqual("<A HREF = \"link\">Text</A>)", self.markup.convert('"Text"_link)'))
-
-    def test_replace_alias_link(self):
-        self.markup.add_link_alias("link", "replacement")
-        self.assertEqual("<A HREF = \"replacement\">Text</A>", self.markup.convert('"Text"_link'))
-
-class TestFormatting(unittest.TestCase):
-    def setUp(self):
-        self.txt2html = txt2html.Txt2Html()
-
-    def test_paragraph_formatting(self):
-        s = self.txt2html.convert("Hello :p\n")
-        self.assertEqual(s, "<HTML>\n"
-                             "<P>Hello \n"
-                             "</P>\n"
-                             "</HTML>\n")
-
-    def test_two_paragraphs_through_formatting(self):
-        text = "Hello :p\nBye :p\n"
-        p = list(self.txt2html.paragraphs(text))
-        s = self.txt2html.convert(text)
-        self.assertEqual(len(p), 2)
-        self.assertEqual(s, "<HTML>\n"
-                             "<P>Hello \n"
-                             "</P>\n"
-                             "<P>Bye \n"
-                             "</P>\n"
-                             "</HTML>\n")
-
-    def test_break_formatting(self):
-        s = self.txt2html.convert("Hello :b\n")
-        self.assertEqual(s, "<HTML>\n"
-                             "Hello \n"
-                             "<BR>\n"
-                             "</HTML>\n")
-
-    def test_preformat_formatting(self):
-        s = self.txt2html.convert("Hello :pre\n")
-        self.assertEqual(s, "<HTML>\n"
-                             "<PRE>Hello \n"
-                             "</PRE>\n"
-                             "</HTML>\n")
-
-    def test_center_formatting(self):
-        s = self.txt2html.convert("Hello :c\n")
-        self.assertEqual(s, "<HTML>\n"
-                             "<CENTER>Hello \n"
-                             "</CENTER>\n"
-                             "</HTML>\n")
-
-    def test_header_formatting(self):
-        s = self.txt2html.convert("Level 1 :h1\n"
-                                  "Level 2 :h2\n"
-                                  "Level 3 :h3\n"
-                                  "Level 4 :h4\n"
-                                  "Level 5 :h5\n"
-                                  "Level 6 :h6\n")
-        self.assertEqual(s, "<HTML>\n"
-                             "<H1>Level 1 \n"
-                             "</H1>\n"
-                             "<H2>Level 2 \n"
-                             "</H2>\n"
-                             "<H3>Level 3 \n"
-                             "</H3>\n"
-                             "<H4>Level 4 \n"
-                             "</H4>\n"
-                             "<H5>Level 5 \n"
-                             "</H5>\n"
-                             "<H6>Level 6 \n"
-                             "</H6>\n"
-                             "</HTML>\n")
-
-    def test_all_paragraphs(self):
-        s = self.txt2html.convert("one\n"
-                                  "two\n"
-                                  "three :all(p)\n")
-        self.assertEqual("<HTML>\n"
-                          "<P>one</P>\n"
-                          "<P>two</P>\n"
-                          "<P>three </P>\n"
-                          "\n"
-                          "</HTML>\n", s)
-
-    def test_all_centered(self):
-        s = self.txt2html.convert("one\n"
-                                  "two\n"
-                                  "three :all(c)\n")
-        self.assertEqual("<HTML>\n"
-                          "<CENTER>one</CENTER>\n"
-                          "<CENTER>two</CENTER>\n"
-                          "<CENTER>three </CENTER>\n"
-                          "\n"
-                          "</HTML>\n", s)
-
-    def test_all_breaks(self):
-        s = self.txt2html.convert("one\n"
-                                  "two\n"
-                                  "three :all(b)\n")
-        self.assertEqual("<HTML>\n"
-                          "one<BR>\n"
-                          "two<BR>\n"
-                          "three <BR>\n"
-                          "\n"
-                          "</HTML>\n", s)
-
-    def test_links_with_all_breaks(self):
-        s = self.txt2html.convert("\"one\"_link\n"
-                                  "\"two\"_link\n"
-                                  "\"three\"_link :all(b)\n")
-        self.assertEqual("<HTML>\n"
-                          "<A HREF = \"link\">one</A><BR>\n"
-                          "<A HREF = \"link\">two</A><BR>\n"
-                          "<A HREF = \"link\">three</A> <BR>\n"
-                          "\n"
-                          "</HTML>\n", s)
-
-    def test_two_similar_links(self):
-        s = self.txt2html.convert("\"one\"_linkA and \"one\"_linkAB\n")
-        self.assertEqual("<HTML>\n"
-                          "<P><A HREF = \"linkA\">one</A> and <A HREF = \"linkAB\">one</A>\n"
-                          "</P>\n"
-                          "</HTML>\n", s)
-
-    def test_all_breaks_in_paragraph(self):
-        s = self.txt2html.convert("one\n"
-                                  "two\n"
-                                  "three :all(b),p\n")
-        self.assertEqual("<HTML>\n"
-                          "<P>one<BR>\n"
-                          "two<BR>\n"
-                          "three <BR>\n"
-                          "</P>\n"
-                          "</HTML>\n", s)
-
-    def test_all_list_items(self):
-        s = self.txt2html.convert("one\n"
-                                  "two\n"
-                                  "three :all(l)\n")
-        self.assertEqual("<HTML>\n"
-                          "<LI>one\n"
-                          "<LI>two\n"
-                          "<LI>three \n"
-                          "\n"
-                          "</HTML>\n", s)
-
-    def test_two_commands(self):
-        s = self.txt2html.convert("one :ulb,l\n")
-        self.assertEqual("<HTML>\n"
-                          "<UL><LI>one \n"
-                          "\n"
-                          "</HTML>\n", s)
-
-class TestListFormatting(unittest.TestCase):
-    def setUp(self):
-        self.txt2html = txt2html.Txt2Html()
-
-    def test_unordered_list(self):
-        s = self.txt2html.convert("one\n"
-                                  "two\n"
-                                  "three :ul\n")
-        self.assertEqual(s, "<HTML>\n"
-                             "<UL><LI>one\n"
-                             "<LI>two\n"
-                             "<LI>three \n"
-                             "</UL>\n"
-                             "</HTML>\n")
-
-    def test_ordered_list(self):
-        s = self.txt2html.convert("one\n"
-                                  "two\n"
-                                  "three :ol\n")
-        self.assertEqual(s, "<HTML>\n"
-                             "<OL><LI>one\n"
-                             "<LI>two\n"
-                             "<LI>three \n"
-                             "</OL>\n"
-                             "</HTML>\n")
-
-    def test_elementwise_ordered_list(self):
-        s = self.txt2html.convert("one :olb,l\n"
-                                 "two :l\n"
-                                 "three :ole,l\n")
-        self.assertEqual("<HTML>\n"
-                         "<OL><LI>one \n"
-                         "\n"
-                         "<LI>two \n"
-                         "\n"
-                         "<LI>three \n"
-                         "</OL>\n"
-                         "</HTML>\n", s)
-
-    def test_definition_list(self):
-        s = self.txt2html.convert("A\n"
-                                  "first\n"
-                                  "B\n"
-                                  "second :dl\n")
-        self.assertEqual(s, "<HTML>\n"
-                             "<DL><DT>A\n"
-                             "<DD>first\n"
-                             "<DT>B\n"
-                             "<DD>second \n"
-                             "</DL>\n"
-                             "</HTML>\n")
-
-    def test_list_item(self):
-        s = self.txt2html.convert("one :l\n")
-        self.assertEqual(s, "<HTML>\n"
-                             "<LI>one \n"
-                             "\n"
-                             "</HTML>\n")
-
-    def test_definition_term(self):
-        s = self.txt2html.convert("one :dt\n")
-        self.assertEqual(s, "<HTML>\n"
-                             "<DT>one \n"
-                             "\n"
-                             "</HTML>\n")
-
-    def test_definition_description(self):
-        s = self.txt2html.convert("one :dd\n")
-        self.assertEqual(s, "<HTML>\n"
-                             "<DD>one \n"
-                             "\n"
-                             "</HTML>\n")
-
-    def test_unordered_list_begin(self):
-        s = self.txt2html.convert("one :ulb\n")
-        self.assertEqual(s, "<HTML>\n"
-                             "<UL>one \n"
-                             "\n"
-                             "</HTML>\n")
-
-    def test_unordered_list_end(self):
-        s = self.txt2html.convert("one :ule\n")
-        self.assertEqual(s, "<HTML>\n"
-                             "one \n"
-                             "</UL>\n"
-                             "</HTML>\n")
-
-    def test_ordered_list_begin(self):
-        s = self.txt2html.convert("one :olb\n")
-        self.assertEqual(s, "<HTML>\n"
-                             "<OL>one \n"
-                             "\n"
-                             "</HTML>\n")
-
-    def test_ordered_list_end(self):
-        s = self.txt2html.convert("one :ole\n")
-        self.assertEqual(s, "<HTML>\n"
-                             "one \n"
-                             "</OL>\n"
-                             "</HTML>\n")
-
-    def test_definition_list_begin(self):
-        s = self.txt2html.convert("one :dlb\n")
-        self.assertEqual(s, "<HTML>\n"
-                             "<DL>one \n"
-                             "\n"
-                             "</HTML>\n")
-
-    def test_definition_list_end(self):
-        s = self.txt2html.convert("one :dle\n")
-        self.assertEqual(s, "<HTML>\n"
-                             "one \n"
-                             "</DL>\n"
-                             "</HTML>\n")
-
-class TestSpecialCommands(unittest.TestCase):
-    def setUp(self):
-        self.txt2html = txt2html.Txt2Html()
-
-    def test_line(self):
-        s = self.txt2html.convert("one :line\n")
-        self.assertEqual(s, "<HTML>\n"
-                             "<HR>one \n"
-                             "\n"
-                             "</HTML>\n")
-
-    def test_image(self):
-        s = self.txt2html.convert("one :image(file)\n")
-        self.assertEqual(s, "<HTML>\n"
-                             "<IMG SRC = \"file\">one \n"
-                             "\n"
-                             "</HTML>\n")
-
-    def test_image_with_link(self):
-        s = self.txt2html.convert("one :image(file,link)\n")
-        self.assertEqual(s, "<HTML>\n"
-                             "<A HREF = \"link\"><IMG SRC = \"file\"></A>one \n"
-                             "\n"
-                             "</HTML>\n")
-
-    def test_named_link(self):
-        s = self.txt2html.convert("one :link(name)\n")
-        self.assertEqual(s, "<HTML>\n"
-                             "<A NAME = \"name\"></A>one \n"
-                             "\n"
-                             "</HTML>\n")
-
-    def test_define_link_alias(self):
-        s = self.txt2html.convert("one :link(alias,value)\n"
-                                  "\"test\"_alias")
-        self.assertEqual(s, "<HTML>\n"
-                             "one \n"
-                             "\n"
-                             "<P><A HREF = \"value\">test</A>\n"
-                             "</P>\n"
-                             "</HTML>\n")
-
-    def test_define_link_alias_later(self):
-        s = self.txt2html.convert("\"test\"_alias\n\n"
-                                  "one :link(alias,value)\n")
-        self.assertEqual(s, "<HTML>\n"
-                             "<P><A HREF = \"value\">test</A>\n"
-                             "</P>\n"
-                             "one \n"
-                             "\n"
-                             "</HTML>\n")
-
-class TestTableCommand(unittest.TestCase):
-    def setUp(self):
-        self.txt2html = txt2html.Txt2Html()
-
-    def test_single_table_row(self):
-        s = self.txt2html.convert("a,b,c :tb")
-        self.assertEqual("<HTML>\n"
-                          "<DIV ALIGN=center><TABLE  BORDER=1 >\n"
-                          "<TR><TD >a</TD><TD >b</TD><TD >c \n"
-                          "</TD></TR></TABLE></DIV>\n\n"
-                          "</HTML>\n", s)
-
-    def test_multiple_table_rows(self):
-        s = self.txt2html.convert("a,b,c,\nd,e,f,\ng,h,i :tb")
-        self.assertEqual("<HTML>\n"
-                          "<DIV ALIGN=center><TABLE  BORDER=1 >\n"
-                          "<TR><TD >a</TD><TD >b</TD><TD >c</TD><TD ></TD></TR>\n"
-                          "<TR><TD >d</TD><TD >e</TD><TD >f</TD><TD ></TD></TR>\n"
-                          "<TR><TD >g</TD><TD >h</TD><TD >i \n"
-                          "</TD></TR></TABLE></DIV>\n\n"
-                          "</HTML>\n", s)
-
-    def test_fixed_table_columns(self):
-        s = self.txt2html.convert("a,b,c,d,\ne,f,g,h :tb(c=3)\n")
-        self.assertEqual("<HTML>\n"
-                          "<DIV ALIGN=center><TABLE  BORDER=1 >\n"
-                          "<TR><TD >a</TD><TD >b</TD><TD >c</TD></TR>\n"
-                          "<TR><TD >d</TD><TD >e</TD><TD >f</TD></TR>\n"
-                          "<TR><TD >g</TD><TD >h \n"
-                          "</TD></TR></TABLE></DIV>\n\n"
-                          "</HTML>\n", s)
-
-    def test_change_cell_separator(self):
-        s = self.txt2html.convert("a:b:c :tb(s=:)\n")
-        self.assertEqual("<HTML>\n"
-                          "<DIV ALIGN=center><TABLE  BORDER=1 >\n"
-                          "<TR><TD >a</TD><TD >b</TD><TD >c \n"
-                          "</TD></TR></TABLE></DIV>\n\n"
-                          "</HTML>\n", s)
-
-    def test_change_table_border(self):
-        s = self.txt2html.convert("a,b,c :tb(b=0)")
-        self.assertEqual("<HTML>\n"
-                          "<DIV ALIGN=center><TABLE  BORDER=0 >\n"
-                          "<TR><TD >a</TD><TD >b</TD><TD >c \n"
-                          "</TD></TR></TABLE></DIV>\n\n"
-                          "</HTML>\n", s)
-
-    def test_change_cell_width(self):
-        s = self.txt2html.convert("a,b,c :tb(w=10)")
-        self.assertEqual("<HTML>\n"
-                          "<DIV ALIGN=center><TABLE  BORDER=1 >\n"
-                          "<TR><TD WIDTH=\"10\">a</TD><TD WIDTH=\"10\">b</TD><TD WIDTH=\"10\">c \n"
-                          "</TD></TR></TABLE></DIV>\n\n"
-                          "</HTML>\n", s)
-
-    def test_change_table_width(self):
-        s = self.txt2html.convert("a,b,c :tb(w=10%)")
-        self.assertEqual("<HTML>\n"
-                          "<DIV ALIGN=center><TABLE  WIDTH=\"10%\" BORDER=1 >\n"
-                          "<TR><TD >a</TD><TD >b</TD><TD >c \n"
-                          "</TD></TR></TABLE></DIV>\n\n"
-                          "</HTML>\n", s)
-
-    def test_change_table_alignment(self):
-        s = self.txt2html.convert("a :tb(a=l)\n"
-                                  "b :tb(a=c)\n"
-                                  "c :tb(a=r)\n")
-        self.assertEqual("<HTML>\n"
-                          "<DIV ALIGN=left><TABLE  BORDER=1 >\n"
-                          "<TR><TD >a \n"
-                          "</TD></TR></TABLE></DIV>\n\n"
-                          "<DIV ALIGN=center><TABLE  BORDER=1 >\n"
-                          "<TR><TD >b \n"
-                          "</TD></TR></TABLE></DIV>\n\n"
-                          "<DIV ALIGN=right><TABLE  BORDER=1 >\n"
-                          "<TR><TD >c \n"
-                          "</TD></TR></TABLE></DIV>\n\n"
-                          "</HTML>\n", s)
-
-    def test_change_cell_alignment(self):
-        s = self.txt2html.convert("a :tb(ea=l)\n"
-                                  "b :tb(ea=c)\n"
-                                  "c :tb(ea=r)\n")
-        self.assertEqual("<HTML>\n"
-                          "<DIV ALIGN=center><TABLE  BORDER=1 >\n"
-                          "<TR ALIGN=\"left\"><TD >a \n"
-                          "</TD></TR></TABLE></DIV>\n\n"
-                          "<DIV ALIGN=center><TABLE  BORDER=1 >\n"
-                          "<TR ALIGN=\"center\"><TD >b \n"
-                          "</TD></TR></TABLE></DIV>\n\n"
-                          "<DIV ALIGN=center><TABLE  BORDER=1 >\n"
-                          "<TR ALIGN=\"right\"><TD >c \n"
-                          "</TD></TR></TABLE></DIV>\n\n"
-                          "</HTML>\n", s)
-
-    def test_change_cell_vertical_alignment(self):
-        s = self.txt2html.convert("a :tb(eva=t,ea=l)\n"
-                                  "b :tb(eva=m)\n"
-                                  "c :tb(eva=ba)\n"
-                                  "d :tb(eva=bo)\n")
-        self.assertEqual("<HTML>\n"
-                          "<DIV ALIGN=center><TABLE  BORDER=1 >\n"
-                          "<TR ALIGN=\"left\" VALIGN =\"top\"><TD >a \n"
-                          "</TD></TR></TABLE></DIV>\n\n"
-                          "<DIV ALIGN=center><TABLE  BORDER=1 >\n"
-                          "<TR VALIGN =\"middle\"><TD >b \n"
-                          "</TD></TR></TABLE></DIV>\n\n"
-                          "<DIV ALIGN=center><TABLE  BORDER=1 >\n"
-                          "<TR VALIGN =\"baseline\"><TD >c \n"
-                          "</TD></TR></TABLE></DIV>\n\n"
-                          "<DIV ALIGN=center><TABLE  BORDER=1 >\n"
-                          "<TR VALIGN =\"bottom\"><TD >d \n"
-                          "</TD></TR></TABLE></DIV>\n\n"
-                          "</HTML>\n", s)
-
-    def test_custom_column_width(self):
-        s = self.txt2html.convert("a,b,c :tb(cw1=30)\n"
-                                  "a,b,c :tb(cw2=30%)\n")
-        self.assertEqual("<HTML>\n"
-                          "<DIV ALIGN=center><TABLE  BORDER=1 >\n"
-                          "<TR><TD WIDTH=\"30\">a</TD><TD >b</TD><TD >c \n"
-                          "</TD></TR></TABLE></DIV>\n\n"
-                          "<DIV ALIGN=center><TABLE  BORDER=1 >\n"
-                          "<TR><TD >a</TD><TD WIDTH=\"30%\">b</TD><TD >c \n"
-                          "</TD></TR></TABLE></DIV>\n\n"
-                          "</HTML>\n", s)
-
-    def test_custom_column_alignment(self):
-        s = self.txt2html.convert("a,b,c :tb(w=30,ca1=l)\n"
-                                  "a,b,c :tb(ca2=c)\n"
-                                  "a,b,c :tb(ca3=r)\n")
-        self.assertEqual("<HTML>\n"
-                          "<DIV ALIGN=center><TABLE  BORDER=1 >\n"
-                          "<TR><TD WIDTH=\"30\" ALIGN =\"left\">a</TD><TD WIDTH=\"30\">b</TD><TD WIDTH=\"30\">c \n"
-                          "</TD></TR></TABLE></DIV>\n\n"
-                          "<DIV ALIGN=center><TABLE  BORDER=1 >\n"
-                          "<TR><TD >a</TD><TD  ALIGN =\"center\">b</TD><TD >c \n"
-                          "</TD></TR></TABLE></DIV>\n\n"
-                          "<DIV ALIGN=center><TABLE  BORDER=1 >\n"
-                          "<TR><TD >a</TD><TD >b</TD><TD  ALIGN =\"right\">c \n"
-                          "</TD></TR></TABLE></DIV>\n\n"
-                          "</HTML>\n", s)
-
-class TestTxt2HtmlCLI(unittest.TestCase):
-    def setUp(self):
-        self.out = io.StringIO()
-        self.err = io.StringIO()
-        self.app = txt2html.Txt2HtmlConverter()
-
-    def test_convert_single_file(self):
-        with tempfile.NamedTemporaryFile(mode='w+t') as f:
-            f.write('Hello World!\n')
-            f.flush()
-            args = [f.name]
-            self.app.run(args=args, out=self.out, err=self.err)
-            self.assertEqual("<HTML>\n"
-                              "<P>Hello World!\n"
-                              "</P>\n"
-                              "</HTML>\n", self.out.getvalue())
-            self.assertEqual("Converting " + f.name + " ...\n", self.err.getvalue())
-
-    def test_convert_multiple_files(self):
-        with tempfile.NamedTemporaryFile(mode='w+t') as f:
-            with tempfile.NamedTemporaryFile(mode='w+t') as g:
-                f.write('Hello World!\n')
-                f.flush()
-                g.write('Hello World!\n')
-                g.flush()
-                args = [f.name, g.name]
-                self.app.run(args=args, out=self.out, err=self.err)
-                self.assertEqual("", self.out.getvalue())
-                self.assertEqual("Converting " + f.name + " ...\n"
-                                  "Converting " + g.name + " ...\n", self.err.getvalue())
-                self.assertTrue(os.path.exists(f.name + ".html"))
-                self.assertTrue(os.path.exists(g.name + ".html"))
-                os.remove(f.name + ".html")
-                os.remove(g.name + ".html")
-
-    def test_break_flag(self):
-        with tempfile.NamedTemporaryFile(mode='w+t') as f:
-            f.write('Hello World!\n')
-            f.flush()
-            args = ["-b", f.name]
-            self.app.run(args=args, out=self.out, err=self.err)
-            self.assertEqual("<HTML>\n"
-                              "<P>Hello World!\n"
-                              "</P>\n"
-                              "<!-- PAGE BREAK -->\n"
-                              "</HTML>\n", self.out.getvalue())
-
-    def test_skip_files(self):
-        with tempfile.NamedTemporaryFile(mode='w+t') as f:
-            with tempfile.NamedTemporaryFile(mode='w+t') as g:
-                f.write('Hello World!\n')
-                f.flush()
-                g.write('Hello World!\n')
-                g.flush()
-                args = ["-x", g.name, f.name, g.name]
-                self.app.run(args=args, out=self.out, err=self.err)
-                self.assertEqual("", self.out.getvalue())
-                self.assertEqual("Converting " + f.name + " ...\n", self.err.getvalue())
-                self.assertTrue(os.path.exists(f.name + ".html"))
-                self.assertFalse(os.path.exists(g.name + ".html"))
-                os.remove(f.name + ".html")
-
-    def test_create_title_option(self):
-        with tempfile.NamedTemporaryFile(mode='w+t') as f:
-            f.write('Hello World! :h1\n')
-            f.flush()
-            args = ["--generate-title", f.name]
-            self.app.run(args=args, out=self.out, err=self.err)
-            self.assertEqual("<HTML>\n"
-                              "<HEAD>\n"
-                              "<TITLE>Hello World!</TITLE>\n"
-                              "</HEAD>\n"
-                              "<H1>Hello World! \n"
-                              "</H1>\n"
-                              "</HTML>\n", self.out.getvalue())
-
-class TestMathMarkup(unittest.TestCase):
-    def setUp(self):
-        self.txt2html = txt2html.Txt2Html()
-
-    def test_detect_latex_equation(self):
-        s = self.txt2html.convert("\\begin\\{equation\\} T_\\{ij\\}(r_\\{ij\\}) = 1 - \\left( 1 +\n"
-                                  "\\frac\{s_\\{ij\} r_\\{ij\} \\}\\{2\\} \\right)\n"
-                                  "\\exp \\left( - s_\\{ij\\} r_\\{ij\\} \\right) \\end\\{equation\\}\n")
-        self.assertEqual("<HTML>\n"
-                         "<P>\\begin{equation} T_{ij}(r_{ij}) = 1 - \\left( 1 +\n"
-                         "\\frac{s_{ij} r_{ij} }{2} \\right)\n"
-                         "\\exp \\left( - s_{ij} r_{ij} \\right) \\end{equation}\n"
-                         "</P>\n"
-                         "</HTML>\n", s)
-
-if __name__ == '__main__':
-    unittest.main()
diff --git a/doc/utils/converters/tests/test_txt2rst.py b/doc/utils/converters/tests/test_txt2rst.py
deleted file mode 100644
index 9bdb5b2e486..00000000000
--- a/doc/utils/converters/tests/test_txt2rst.py
+++ /dev/null
@@ -1,527 +0,0 @@
-# LAMMPS Documentation Utilities
-#
-# Copyright (C) 2015 Richard Berger
-#
-# This program is free software: you can redistribute it and/or modify
-# it under the terms of the GNU General Public License as published by
-# the Free Software Foundation, either version 3 of the License, or
-# (at your option) any later version.
-#
-# This program is distributed in the hope that it will be useful,
-# but WITHOUT ANY WARRANTY; without even the implied warranty of
-# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
-# GNU General Public License for more details.
-#
-# You should have received a copy of the GNU General Public License
-# along with this program.  If not, see <http://www.gnu.org/licenses/>.
-
-import io
-import tempfile
-import unittest
-from lammpsdoc import txt2rst
-
-class TestBasicFormatting(unittest.TestCase):
-    def setUp(self):
-        self.txt2rst = txt2rst.Txt2Rst()
-
-    def test_empty_string(self):
-        self.assertEqual(self.txt2rst.convert(""), "")
-
-    def test_single_paragraph(self):
-        self.assertEqual("Hello World!\n\n", self.txt2rst.convert("Hello World!\n"))
-
-    def test_two_paragraphs(self):
-        s = self.txt2rst.convert("Hello World!\n\nBye World!\n")
-        self.assertEqual("Hello World!\n\n"
-                         "Bye World!\n\n", s)
-
-    def test_line_concat(self):
-        s = self.txt2rst.convert("Hello World!\\\nBye World!\n")
-        self.assertEqual(s, "Hello World!Bye World!\n\n")
-
-    def test_html_pass_through(self):
-        s = self.txt2rst.convert("<div>Raw HTML</div>\n")
-        self.assertEqual(s, ".. raw:: html\n\n"
-                            "   <div>Raw HTML</div>\n\n")
-
-    def test_ignore_html_only_block(self):
-        s = self.txt2rst.convert("<!-- HTML_ONLY -->\n"
-                                  "content :p\n"
-                                  "<!-- END_HTML_ONLY -->\n")
-        self.assertEqual("", s)
-
-    def test_pass_through_raw_rst(self):
-        raw_rst = ".. toctree::\n" \
-                  "   :maxdepth: 2\n" \
-                  "   :numbered:\n" \
-                  "\n" \
-                  "   Introduction\n"
-
-        s = self.txt2rst.convert("<!-- RST\n" + raw_rst + "END_RST -->\n")
-        self.assertEqual(raw_rst, s)
-
-class TestMarkup(unittest.TestCase):
-    def setUp(self):
-        self.markup = txt2rst.RSTMarkup()
-        self.txt2rst = txt2rst.Txt2Rst()
-
-    def test_bold(self):
-        self.assertEqual("**bold**", self.markup.convert("[bold]"))
-
-    def test_italic(self):
-        self.assertEqual("*italic*", self.markup.convert("{italic}"))
-
-    def test_escape_markup(self):
-        s = self.markup.convert("[bold] = \\[bold\\]\n"
-                                "{italic} = \\{italic\\}\n")
-        self.assertEqual("**bold** = [bold]\n"
-                         "*italic* = {italic}\n", s)
-
-    def test_escape_rst_characters(self):
-        s = self.markup.convert("[*bold] and {italic*}")
-        self.assertEqual("**\*bold** and *italic\**", s)
-
-    def test_escape_rst_characters(self):
-      s = self.markup.convert("[|bold|] and {|italic|}")
-      self.assertEqual("**\|bold\|** and *\|italic\|*", s)
-
-    def test_escape_hat_character(self):
-        s = self.markup.convert("x^2")
-        self.assertEqual("x\^2", s)
-
-    def test_escape_underscore(self):
-        s = self.markup.convert("x_")
-        self.assertEqual("x\_", s)
-
-    def test_paragraph_with_italic(self):
-        self.assertEqual("A sentence with a *italic* word", self.markup.convert("A sentence with a {italic} word"))
-
-    def test_paragraph_with_partial_italic(self):
-        self.assertEqual("A sentence with a partial *italic*\ normal word",
-                         self.markup.convert("A sentence with a partial {italic}normal word"))
-
-    def test_paragraph_with_partial_bold(self):
-        self.assertEqual("A sentence with a partial **bold**\ normal word",
-                         self.markup.convert("A sentence with a partial [bold]normal word"))
-
-    def test_paragraph_with_mixed_formats(self):
-        self.assertEqual("A sentence with a partial normal\ **bold**\ *italic*\ normal word",
-                         self.markup.convert("A sentence with a partial normal[bold]{italic}normal word"))
-
-    def test_link_markup(self):
-        self.assertEqual("`Text <link>`_", self.markup.convert('"Text"_link'))
-
-    def test_document_cross_reference_link(self):
-        self.assertEqual(":doc:`Text <link>`", self.markup.convert('"Text"_link.html'))
-
-    def test_user_atc_link(self):
-        self.assertEqual("`Text <USER/atc/link.html>`_", self.markup.convert('"Text"_USER/atc/link.html'))
-
-    def test_external_link(self):
-        self.assertEqual("`Text <http://site/index.html>`_", self.markup.convert('"Text"_http://site/index.html'))
-
-    def test_multiline_link_markup(self):
-        s = self.txt2rst.convert('"Te\n'
-                                  'xt"_link\n')
-        self.assertEqual("`Te xt <link>`_\n\n", s)
-
-    def test_ignore_punctuation_in_link(self):
-        self.assertEqual("`Text <link>`_.", self.markup.convert('"Text"_link.'))
-        self.assertEqual("`Text <link>`_,", self.markup.convert('"Text"_link,'))
-        self.assertEqual("`Text <link>`_;", self.markup.convert('"Text"_link;'))
-        self.assertEqual("`Text <link>`_:", self.markup.convert('"Text"_link:'))
-        self.assertEqual("`Text <link>`_?", self.markup.convert('"Text"_link?'))
-        self.assertEqual("`Text <link>`_!", self.markup.convert('"Text"_link!'))
-        self.assertEqual("`Text <link>`_(", self.markup.convert('"Text"_link('))
-        self.assertEqual("`Text <link>`_)", self.markup.convert('"Text"_link)'))
-
-class TestFormatting(unittest.TestCase):
-    def setUp(self):
-        self.txt2rst = txt2rst.Txt2Rst()
-
-    def test_paragraph_formatting(self):
-        s = self.txt2rst.convert("Hello :p\n")
-        self.assertEqual("Hello\n\n", s)
-
-    def test_two_paragraphs_through_formatting(self):
-        text = "Hello :p\nBye :p\n"
-        p = list(self.txt2rst.paragraphs(text))
-        s = self.txt2rst.convert(text)
-        self.assertEqual(len(p), 2)
-        self.assertEqual(s, "Hello\n"
-                            "\n"
-                            "Bye\n"
-                            "\n")
-
-    def test_break_formatting(self):
-        s = self.txt2rst.convert("Hello :b\n")
-        self.assertEqual("Hello\n", s)
-
-    def test_preformat_formatting(self):
-        s = self.txt2rst.convert("Hello :pre\n")
-        self.assertEqual("\n.. parsed-literal::\n\n"
-                         "   Hello\n\n", s)
-
-    def test_preformat_formatting_with_indentation(self):
-        s = self.txt2rst.convert("    Hello\n"
-                                 "    World :pre\n")
-        self.assertEqual("\n.. parsed-literal::\n\n"
-                         "       Hello\n"
-                         "       World\n\n", s)
-
-    def test_preformat_formatting_with_underscore(self):
-        s = self.txt2rst.convert("if MPI.COMM_WORLD.rank == 0:\n"
-                                 "    print(\"Potential energy: \", L.eval(\"pe\")) :pre\n")
-        self.assertEqual("\n.. parsed-literal::\n\n"
-                         "   if MPI.COMM_WORLD.rank == 0:\n"
-                         "       print(\"Potential energy: \", L.eval(\"pe\"))\n\n", s)
-
-    def test_header_formatting(self):
-        s = self.txt2rst.convert("Level 1 :h1\n"
-                                 "Level 2 :h2\n"
-                                 "Level 3 :h3\n"
-                                 "Level 4 :h4\n"
-                                 "Level 5 :h5\n"
-                                 "Level 6 :h6\n")
-        self.assertEqual("Level 1\n"
-                         "#######\n"
-                         "\n"
-                         "Level 2\n"
-                         "*******\n"
-                         "\n"
-                         "Level 3\n"
-                         "=======\n"
-                         "\n"
-                         "Level 4\n"
-                         "-------\n"
-                         "\n"
-                         "Level 5\n"
-                         "^^^^^^^\n"
-                         "\n"
-                         "Level 6\n"
-                         '"""""""\n'
-                         '\n', s)
-
-    def test_filter_header_numbers(self):
-        s = self.txt2rst.convert("1.1 Level :h1\n")
-        self.assertEqual("Level\n"
-                         "#####\n\n", s)
-
-    def test_filter_header_numbers_deep(self):
-        s = self.txt2rst.convert("1.1.1.1.1 Level :h1\n")
-        self.assertEqual("Level\n"
-                         "#####\n\n", s)
-
-    def test_no_filter_date(self):
-        s = self.txt2rst.convert("9 Sept 2016 version :h1\n")
-        self.assertEqual("9 Sept 2016 version\n"
-                         "###################\n\n", s)
-
-    def test_all_breaks(self):
-        s = self.txt2rst.convert("one\n"
-                                  "two\n"
-                                  "three :all(b)\n")
-        self.assertEqual("| one\n"
-                         "| two\n"
-                         "| three \n"
-                         "| \n"
-                         "\n", s)
-
-    def test_links_with_all_breaks(self):
-        s = self.txt2rst.convert("\"one\"_link\n"
-                                  "\"two\"_link\n"
-                                  "\"three\"_link :all(b)\n")
-        self.assertEqual("| `one <link>`_\n"
-                         "| `two <link>`_\n"
-                         "| `three <link>`_ \n"
-                         "| \n"
-                         "\n", s)
-
-class TestListFormatting(unittest.TestCase):
-    def setUp(self):
-        self.txt2rst = txt2rst.Txt2Rst()
-
-    def test_unordered_list(self):
-        s = self.txt2rst.convert("one\n"
-                                  "two\n"
-                                  "three :ul\n")
-        self.assertEqual("* one\n"
-                         "* two\n"
-                         "* three\n\n", s)
-
-    def test_elementwise_unordered_list(self):
-        s = self.txt2rst.convert("one :ulb,l\n"
-                                 "two :l\n"
-                                 "three :ule,l\n")
-        self.assertEqual("* one\n"
-                         "* two\n"
-                         "* three\n\n", s)
-
-    def test_elementwise_unordered_list_reverse(self):
-        s = self.txt2rst.convert("one :ulb,l\n"
-                                 "two :l\n"
-                                 "three :l,ule\n")
-        self.assertEqual("* one\n"
-                         "* two\n"
-                         "* three\n\n", s)
-
-    def test_multi_line_unordered_list_elements(self):
-        s = self.txt2rst.convert("one :ulb,l\n"
-                                 "two\n"
-                                 "words :l\n"
-                                 "three :ule,l\n")
-        self.assertEqual("* one\n"
-                         "* two\n"
-                         "  words\n"
-                         "* three\n\n", s)
-
-    def test_ordered_list(self):
-        s = self.txt2rst.convert("one\n"
-                                  "two\n"
-                                  "three :ol\n")
-        self.assertEqual("1. one\n"
-                         "2. two\n"
-                         "3. three\n\n", s)
-
-    def test_elementwise_ordered_list(self):
-        s = self.txt2rst.convert("one :olb,l\n"
-                                 "two :l\n"
-                                 "three :ole,l\n")
-        self.assertEqual("#. one\n"
-                         "#. two\n"
-                         "#. three\n\n", s)
-
-    def test_multi_line_ordered_list_elements(self):
-        s = self.txt2rst.convert("one :olb,l\n"
-                                 "two\n"
-                                 "words :l\n"
-                                 "three :ole,l\n")
-        self.assertEqual("#. one\n"
-                         "#. two\n"
-                         "   words\n"
-                         "#. three\n\n", s)
-
-    def test_paragraphs_ordered_list(self):
-        s = self.txt2rst.convert("first\n"
-                                 "paragraph :olb,l\n"
-                                 "second\n"
-                                 "paragraph :l\n"
-                                 "third\n"
-                                 "paragraph :ole,l\n")
-        self.assertEqual("#. first\n"
-                         "   paragraph\n"
-                         "#. second\n"
-                         "   paragraph\n"
-                         "#. third\n"
-                         "   paragraph\n\n", s)
-
-    def test_paragraphs_unordered_list(self):
-        s = self.txt2rst.convert("first\n"
-                                 "paragraph :ulb,l\n"
-                                 "second\n"
-                                 "paragraph :l\n"
-                                 "third\n"
-                                 "paragraph :ule,l\n")
-        self.assertEqual("* first\n"
-                         "  paragraph\n"
-                         "* second\n"
-                         "  paragraph\n"
-                         "* third\n"
-                         "  paragraph\n\n", s)
-
-    def test_definition_list(self):
-        s = self.txt2rst.convert("A\n"
-                                  "first\n"
-                                  "B\n"
-                                  "second :dl\n")
-        self.assertEqual("A\n"
-                         "   first\n"
-                         "\n"
-                         "B\n"
-                         "   second\n"
-                         "\n\n", s)
-
-    def test_multi_paragraph_lists(self):
-        s = self.txt2rst.convert("first\n"
-                                 "paragraph of first bullet :ulb,l\n\n"
-                                 "second paragraph of first bullet\n\n"
-                                 "first paragraph of second bullet :l\n\n"
-                                 ":ule\n")
-        self.assertEqual("* first\n"
-                         "  paragraph of first bullet\n"
-                         "\n"
-                         "  second paragraph of first bullet\n"
-                         "\n"
-                         "* first paragraph of second bullet\n\n\n", s)
-
-    def test_multi_paragraph_lists_with_listing(self):
-        s = self.txt2rst.convert("first\n"
-                                 "paragraph of first bullet :ulb,l\n\n"
-                                 "code1 :pre\n"
-                                 "or\n"
-                                 "\n"
-                                 "first paragraph of second bullet :l\n\n"
-                                 ":ule\n")
-        self.assertEqual("* first\n"
-                         "  paragraph of first bullet\n"
-                         "  \n"
-                         "  .. parsed-literal::\n"
-                         "  \n"
-                         "     code1\n"
-                         "\n\n"
-                         "  or\n"
-                         "\n"
-                         "* first paragraph of second bullet\n\n\n", s)
-
-
-class TestSpecialCommands(unittest.TestCase):
-    def setUp(self):
-        self.txt2rst = txt2rst.Txt2Rst()
-
-    def test_line(self):
-        self.txt2rst.document_filters = []
-        s = self.txt2rst.convert("one :line\n")
-        self.assertEqual("\n"
-                         "----------\n"
-                         "\n"
-                         "one\n", s)
-
-    def test_image(self):
-        s = self.txt2rst.convert("one :image(file)\n")
-        self.assertEqual(".. image:: file\n"
-                         "one\n", s)
-
-    def test_centered_image(self):
-        s = self.txt2rst.convert(":image(file),c\n")
-        self.assertEqual(".. image:: file\n"
-                         "   :align: center\n\n", s)
-
-    def test_image_with_link(self):
-        s = self.txt2rst.convert("one :image(file,link)\n")
-        self.assertEqual(s, ".. image:: file\n"
-                            "   :target: link\n"
-                            "one\n")
-
-    def test_thumbnail_image(self):
-        # requires sphinxcontrib-images extension
-        s = self.txt2rst.convert("one :image(file,large_file.jpg)\n")
-        self.assertEqual(s, ".. thumbnail:: large_file.jpg\n"
-                            "one\n")
-
-    def test_internal_reference_link(self):
-        s = self.txt2rst.convert("one :link(name)\n"
-                                  "a \"link\"_name to above\n")
-        self.assertEqual(".. _name:\n"
-                         "\n"
-                         "one \n\n"
-                         "a :ref:`link <name>` to above\n\n", s)
-
-    def test_local_anchor_link(self):
-        s = self.txt2rst.convert("one :link(name)\n"
-                                  "a \"link\"_#name to above\n")
-        self.assertEqual(".. _name:\n"
-                         "\n"
-                         "one \n\n"
-                         "a :ref:`link <name>` to above\n\n", s)
-
-    def test_external_anchor_link(self):
-        s = self.txt2rst.convert('some text "containing a\n'
-                                 'link"_http://lammps.sandia.gov/movies.html#granregion with an anchor')
-        self.assertEqual('some text `containing a link <http://lammps.sandia.gov/movies.html#granregion>`_ with an anchor\n\n', s)
-
-    def test_define_link_alias(self):
-        s = self.txt2rst.convert("one :link(alias,value)\n"
-                                 "\"test\"_alias\n")
-        self.assertEqual(".. _alias: value\n\n"
-                         "one \n"
-                         "\n"
-                         "`test <alias_>`_\n\n", s)
-
-class TestTableCommand(unittest.TestCase):
-    def setUp(self):
-        self.txt2rst = txt2rst.Txt2Rst()
-
-    def test_convert_table_to_grid_table(self):
-        s = self.txt2rst.convert("a,b,c :tb")
-        table = "+---+---+---+\n" \
-                "| a | b | c |\n" \
-                "+---+---+---+\n\n"
-        self.assertEqual(table, s)
-
-    def test_avoid_rst_syntax_conflicts_with_table_separator(self):
-        s = self.txt2rst.convert("\"a\"_test.html: b: c :tb(s=:)")
-        table = "+-----------------+---+---+\n" \
-                "| :doc:`a <test>` | b | c |\n" \
-                "+-----------------+---+---+\n\n"
-        self.assertEqual(table, s)
-
-class TestTxt2RstCLI(unittest.TestCase):
-    def setUp(self):
-        self.out = io.StringIO()
-        self.err = io.StringIO()
-        self.app = txt2rst.Txt2RstConverter()
-
-    def test_convert_single_file(self):
-        with tempfile.NamedTemporaryFile(mode='w+t') as f:
-            f.write('Hello World!\n')
-            f.flush()
-            args = [f.name]
-            self.app.run(args=args, out=self.out, err=self.err)
-            self.assertEqual("Hello World!\n\n", self.out.getvalue())
-            self.assertEqual("Converting " + f.name + " ...\n", self.err.getvalue())
-
-class TestMathMarkup(unittest.TestCase):
-    def setUp(self):
-        self.markup = txt2rst.RSTMarkup()
-        self.txt2rst = txt2rst.Txt2Rst()
-
-    def test_detect_latex_equation(self):
-        s = self.txt2rst.convert("\\begin\\{equation\\} T_\\{ij\\}(r_\\{ij\\}) = 1 - \\left( 1 +\n"
-                                 "\\frac\{s_\\{ij\} r_\\{ij\} \\}\\{2\\} \\right)\n"
-                                 "\\exp \\left( - s_\\{ij\\} r_\\{ij\\} \\right) \\end\\{equation\\}\n")
-        self.assertEqual("\n.. math::\n\n"
-                         "   \\begin{equation} T_{ij}(r_{ij}) = 1 - \\left( 1 +\n"
-                         "   \\frac{s_{ij} r_{ij} }{2} \\right)\n"
-                         "   \\exp \\left( - s_{ij} r_{ij} \\right) \\end{equation}\n\n", s)
-
-    def test_detect_latex_equation_with_mult(self):
-        s = self.txt2rst.convert("\\begin\\{equation\\} a = b * c \\end\\{equation\\}\n")
-        self.assertEqual("\n.. math::\n\n"
-                         "   \\begin{equation} a = b * c \\end{equation}\n\n", s)
-
-    def test_detect_latex_equation_with_pow(self):
-        s = self.txt2rst.convert("\\begin\\{equation\\} a = b^c \\end\\{equation\\}\n")
-        self.assertEqual("\n.. math::\n\n"
-                         "   \\begin{equation} a = b^c \\end{equation}\n\n", s)
-
-    def test_detect_inline_latex_equation(self):
-        s = self.txt2rst.convert("Masses: \\begin\\{equation\\} M' = M + m \\end\\{equation\\}\n"
-                                 "\\begin\\{equation\\} m' = \\frac \\{M\\, m \\} \\{M'\\} \\end\\{equation\\}\n")
-        self.assertEqual("Masses:\n"
-                         "\n.. math::\n\n"
-                         "   \\begin{equation} M' = M + m \end{equation}\n"
-                         "\n"
-                         "\n.. math::\n"
-                         "\n"
-                         "   \\begin{equation} m' = \\frac {M\\, m } {M'} \\end{equation}\n"
-                         "\n", s)
-
-    def test_detect_inline_math(self):
-        self.assertEqual(":math:`x^2`", self.markup.convert("\\( x^2 \\)"))
-
-    def test_detect_inline_math_mult(self):
-        self.assertEqual(":math:`x * 2`", self.markup.convert("\\( x * 2 \\)"))
-
-    def test_detect_multiline_inline_math(self):
-        line = "\\(\\sqrt \\{ \\frac \\{2\, k_B \\mathtt\\{Tcom\\}\, m'\\}\n" \
-               "\\{\\mathrm dt\\, \\mathtt\\{damp\\_com\\} \\}\n" \
-               "\\} \\). :b\n" \
-               "\(f_r'\) is a random force proportional to\n"
-        expected = ":math:`\\sqrt { \\frac {2\\, k_B \\mathtt{Tcom}\, m'} " \
-                   "{\\mathrm dt\\, \\mathtt{damp\\_com} } " \
-                   "}`.\n" \
-                   ":math:`f_r'` is a random force proportional to\n\n"
-        self.assertEqual(expected, self.txt2rst.convert(line))
-
-if __name__ == '__main__':
-    unittest.main()
diff --git a/doc/utils/converters/lammpsdoc/rst_anchor_check.py b/doc/utils/rst_anchor_check.py
old mode 100644
new mode 100755
similarity index 95%
rename from doc/utils/converters/lammpsdoc/rst_anchor_check.py
rename to doc/utils/rst_anchor_check.py
index 5d4ee428e29..64071a5dbb8
--- a/doc/utils/converters/lammpsdoc/rst_anchor_check.py
+++ b/doc/utils/rst_anchor_check.py
@@ -30,13 +30,11 @@ def main():
     anchors = {}
 
     for filename in parsed_args.files:
-        #print("filename: %s" % filename)
         with open(filename, 'rt') as f:
             for line_number, line in enumerate(f):
                 m = anchor_pattern.match(line)
                 if m:
                     label = m.group(1)
-                    #print("found label: %s" % label)
                     if label in anchors:
                         anchors[label].append((filename, line_number+1))
                     else:
diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/__init__.py b/doc/utils/sphinx-config/_themes/lammps_theme/__init__.py
index 8aa0fd8ad70..15a3d223226 100644
--- a/doc/utils/sphinx-config/_themes/lammps_theme/__init__.py
+++ b/doc/utils/sphinx-config/_themes/lammps_theme/__init__.py
@@ -13,7 +13,7 @@
 from sphinx.util.logging import getLogger
 
 
-__version__ = '3.0.2'
+__version__ = '3.1.0'
 __version_full__ = __version__
 
 logger = getLogger(__name__)
diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/static/css/theme.css b/doc/utils/sphinx-config/_themes/lammps_theme/static/css/theme.css
index 0f14f106460..a88467c1b32 100644
--- a/doc/utils/sphinx-config/_themes/lammps_theme/static/css/theme.css
+++ b/doc/utils/sphinx-config/_themes/lammps_theme/static/css/theme.css
@@ -1,4 +1,4 @@
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diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt
index d898b9d1b0d..fe63f4b1b54 100644
--- a/doc/utils/sphinx-config/false_positives.txt
+++ b/doc/utils/sphinx-config/false_positives.txt
@@ -765,7 +765,6 @@ cygwin
 Cygwin
 cylindrically
 Cyrot
-cyrstals
 cython
 cz
 Daivis
@@ -1134,7 +1133,6 @@ enobonds
 EnSight
 enthalpy
 enums
-envoke
 eos
 epair
 epcc
@@ -1380,6 +1378,7 @@ Fraunhofer
 frcmod
 fread
 freefall
+frenkel
 Freitas
 Frenkel
 frictionless
@@ -1806,7 +1805,6 @@ integrators
 Integrators
 intel
 intelmpi
-interal
 interatomic
 Interatomic
 interconvert
@@ -2903,7 +2901,6 @@ normz
 Noskov
 noslip
 notational
-noticable
 Nout
 noutcol
 Noutput
@@ -3088,7 +3085,6 @@ outmost
 outputss
 Ouyang
 overdamped
-overlayed
 oversubscription
 Ovito
 oxdna
@@ -3324,6 +3320,7 @@ Pre
 prec
 precession
 precond
+precisions
 prefactor
 prefactors
 prepend
@@ -3779,6 +3776,7 @@ Seeliger
 segmental
 Seibold
 Seifert
+Seitz
 Seleson
 selfalign
 sellerio
@@ -3813,7 +3811,6 @@ Shapeev
 shapex
 shapey
 shapez
-shapshot
 shardlow
 Shardlow
 shawn
@@ -3997,6 +3994,7 @@ streitz
 Streitz
 strerror
 strided
+Strix
 stringstreams
 strmatch
 strncmp
@@ -4117,8 +4115,6 @@ Terentyev
 ters
 tersoff
 Tersoff
-tesselation
-tesselations
 Tetot
 tex
 textrm
@@ -4162,7 +4158,6 @@ Thirumalai
 thr
 Threadripper
 threebody
-thrid
 ThunderX
 thylakoid
 THz
@@ -4336,6 +4331,7 @@ uncompute
 underdamped
 underprediction
 undump
+unformatted
 uniaxial
 uniaxially
 unicaen
@@ -4561,8 +4557,6 @@ Winkler
 wireframe
 wireframes
 Wirnsberger
-wirtes
-witin
 Wittmaack
 wn
 Wolde
diff --git a/examples/DIFFUSE/in.msd.2d b/examples/DIFFUSE/in.msd.2d
index 3228ad5c6a5..16579eca6a2 100644
--- a/examples/DIFFUSE/in.msd.2d
+++ b/examples/DIFFUSE/in.msd.2d
@@ -2,9 +2,14 @@
 # mean-squared displacement via compute msd
 
 # settings
+# (index-style variables can be overridden from the command line or a wrapper
+# input for abbreviated runs, e.g. by the tests in the unittest tree)
 
-variable        x equal 40
-variable        y equal 40
+variable        x index 40
+variable        y index 40
+
+variable        nequil index 5000
+variable        nprod index 100000
 
 variable        rho equal 0.6
 variable        t equal 1.0
@@ -35,7 +40,7 @@ fix             3 all enforce2d
 # equilibration run
 
 thermo          1000
-run             5000
+run             ${nequil}
 
 unfix           2
 
@@ -59,4 +64,4 @@ thermo_style    custom step temp c_msd[4] v_twopoint v_fitslope
 #dump           2 all image 100 image.*.jpg type type zoom 1.6 adiam 1.2
 
 thermo          1000
-run             100000
+run             ${nprod}
diff --git a/examples/DIFFUSE/in.vacf.2d b/examples/DIFFUSE/in.vacf.2d
index 6b4ffc31133..1c74d41a22f 100644
--- a/examples/DIFFUSE/in.vacf.2d
+++ b/examples/DIFFUSE/in.vacf.2d
@@ -2,9 +2,14 @@
 # mean-squared displacement via compute msd
 
 # settings
+# (index-style variables can be overridden from the command line or a wrapper
+# input for abbreviated runs, e.g. by the tests in the unittest tree)
 
-variable        x equal 40
-variable        y equal 40
+variable        x index 40
+variable        y index 40
+
+variable        nequil index 5000
+variable        nprod index 100000
 
 variable        rho equal 0.6
 variable        t equal 1.0
@@ -35,7 +40,7 @@ fix             3 all enforce2d
 # equilibration run
 
 thermo          1000
-run             5000
+run             ${nequil}
 
 unfix           2
 
@@ -60,4 +65,4 @@ thermo_style    custom step temp c_vacf[4] v_vacf
 #dump           2 all image 100 image.*.jpg type type zoom 1.6 adiam 1.2
 
 thermo          1000
-run             100000
+run             ${nprod}
diff --git a/examples/ELASTIC_T/BORN_MATRIX/Argon/Analytical/in.ljcov b/examples/ELASTIC_T/BORN_MATRIX/Argon/Analytical/in.ljcov
index 61888910443..4a256314e35 100644
--- a/examples/ELASTIC_T/BORN_MATRIX/Argon/Analytical/in.ljcov
+++ b/examples/ELASTIC_T/BORN_MATRIX/Argon/Analytical/in.ljcov
@@ -11,7 +11,8 @@
 
 units           real
 variable        nsteps index 10000     # length of run
-variable        nthermo index  1000    # thermo output interval 
+variable        nthermo index  1000    # thermo output interval
+variable        nequil  index  2000    # length of equilibration run 
 variable        nlat equal 5           # size of box
 variable        T    equal 60.         # Temperature in K
 variable        rho  equal 5.405       # Lattice spacing in A
@@ -39,7 +40,7 @@ thermo 100
 fix aL all ave/time 1 1 1 v_vol ave running
 fix NPT all npt temp $T $T 100 aniso 1. 1. 1000 fixedpoint 0. 0. 0.
 
-run 2000
+run ${nequil}
 
 unfix NPT
 
diff --git a/examples/ELASTIC_T/BORN_MATRIX/Argon/Numdiff/in.ljcov b/examples/ELASTIC_T/BORN_MATRIX/Argon/Numdiff/in.ljcov
index 7b28215fe10..7eea41614cd 100644
--- a/examples/ELASTIC_T/BORN_MATRIX/Argon/Numdiff/in.ljcov
+++ b/examples/ELASTIC_T/BORN_MATRIX/Argon/Numdiff/in.ljcov
@@ -11,7 +11,8 @@
 
 units           real
 variable        nsteps index 10000    # length of run
-variable        nthermo index  1000    # thermo output interval 
+variable        nthermo index  1000    # thermo output interval
+variable        nequil  index  2000    # length of equilibration run 
 variable        nlat equal 5           # size of box
 variable        T    equal 60.         # Temperature in K
 variable        rho  equal 5.405       # Lattice spacing in A
@@ -39,7 +40,7 @@ thermo 100
 fix aL all ave/time 1 1 1 v_vol ave running
 fix NPT all npt temp $T $T 100 aniso 1. 1. 1000 fixedpoint 0. 0. 0.
 
-run 2000
+run ${nequil}
 
 unfix NPT
 
diff --git a/examples/ELASTIC_T/DEFORMATION/Silicon/init.mod b/examples/ELASTIC_T/DEFORMATION/Silicon/init.mod
index 743b6b17d37..e4c6ddbfc17 100644
--- a/examples/ELASTIC_T/DEFORMATION/Silicon/init.mod
+++ b/examples/ELASTIC_T/DEFORMATION/Silicon/init.mod
@@ -12,8 +12,9 @@ variable cfac equal 1.0e-4
 variable cunits string GPa
 
 # Define MD parameters
-variable nevery equal 10                  # sampling interval
-variable nrepeat equal 10                 # number of samples
+# (index-style, can be overridden for abbreviated test runs)
+variable nevery index 10                  # sampling interval
+variable nrepeat index 10                 # number of samples
 variable nfreq equal ${nevery}*${nrepeat} # length of one average
 variable nthermo equal ${nfreq}           # interval for thermo output
 variable nequil equal 10*${nthermo}       # length of equilibration run
diff --git a/examples/HEAT/in.lj.ehex b/examples/HEAT/in.lj.ehex
index a391a6d8417..2e9b134b781 100644
--- a/examples/HEAT/in.lj.ehex
+++ b/examples/HEAT/in.lj.ehex
@@ -33,7 +33,8 @@ variable dt         equal 0.007
 variable rc         equal 3.0
 
 # simulation time for the production run
-variable tprod      equal 5000
+# (index-style, can be overridden for abbreviated test runs)
+variable tprod      index 5000
 
 # total number of timesteps
 variable Nprod      equal floor(${tprod}/${dt})
diff --git a/examples/HEAT/in.lj.hex b/examples/HEAT/in.lj.hex
index 73eedd20b16..c2e6f78cf3a 100644
--- a/examples/HEAT/in.lj.hex
+++ b/examples/HEAT/in.lj.hex
@@ -33,7 +33,8 @@ variable dt         equal 0.007
 variable rc         equal 3.0
 
 # simulation time for the production run
-variable tprod      equal 5000
+# (index-style, can be overridden for abbreviated test runs)
+variable tprod      index 5000
 
 # total number of timesteps
 variable Nprod      equal floor(${tprod}/${dt})
diff --git a/examples/HEAT/in.spce.ehex b/examples/HEAT/in.spce.ehex
index 1beef18e315..e3d2ae1fc0d 100644
--- a/examples/HEAT/in.spce.ehex
+++ b/examples/HEAT/in.spce.ehex
@@ -30,7 +30,8 @@ log                 log.spce_ehex
  variable dt             equal 3.0  
 
 # simulation time for the production run (1 ns)
- variable tprod      	equal 1000000
+# (index-style, can be overridden for abbreviated test runs)
+ variable tprod      	index 1000000
 
 # total number of timesteps
  variable Nprod      	equal floor(${tprod}/${dt})
diff --git a/examples/HEAT/in.spce.hex b/examples/HEAT/in.spce.hex
index e80cdb3a817..73f27bb1f90 100644
--- a/examples/HEAT/in.spce.hex
+++ b/examples/HEAT/in.spce.hex
@@ -30,7 +30,8 @@ log                 log.spce_hex
  variable dt             equal 3.0  
 
 # simulation time for the production run (1 ns)
- variable tprod      	equal 1000000
+# (index-style, can be overridden for abbreviated test runs)
+ variable tprod      	index 1000000
 
 # total number of timesteps
  variable Nprod      	equal floor(${tprod}/${dt})
diff --git a/examples/KAPPA/in.ehex b/examples/KAPPA/in.ehex
index 3edcc6f77be..45bd423ab66 100644
--- a/examples/KAPPA/in.ehex
+++ b/examples/KAPPA/in.ehex
@@ -2,15 +2,21 @@
 # use fix ehex to add/subtract energy from 2 regions
 
 # settings
+# (index-style variables can be overridden from the command line or a wrapper
+# input for abbreviated runs, e.g. by the tests in the unittest tree)
 
-variable        x equal 10
-variable        y equal 10
+variable        x index 10
+variable        y index 10
 variable        z equal 20
 
 variable        rho equal 0.6
 variable        t equal 1.35
 variable        rc equal 2.5
 
+variable        nequil index 1000
+variable        nsteady index 10000
+variable        nprod index 20000
+
 #variable       rho equal 0.85
 #variable        t equal 0.7
 #variable       rc equal 3.0
@@ -45,7 +51,7 @@ compute         Tcold all temp/region cold
 
 fix             1 all nvt temp $t $t 0.5
 thermo          100
-run             1000
+run             ${nequil}
 
 velocity        all scale $t
 
@@ -60,7 +66,7 @@ fix             cold all ehex 1 -100.0 region cold
 thermo_style    custom step temp c_Thot c_Tcold
 thermo_modify   colname c_Thot Temp_hot colname c_Tcold Temp_cold
 thermo          1000
-run             10000
+run             ${nsteady}
 
 # thermal conductivity calculation
 
@@ -71,7 +77,7 @@ compute         layers all chunk/atom bin/1d z lower 0.05 units reduced
 fix             2 all ave/chunk 10 100 1000 layers v_temp file profile.ehex
 
 variable        tdiff equal f_2[1][3]-f_2[11][3]
-fix             ave all ave/time 1 1 1000 v_tdiff ave running start 13000
+fix             ave all ave/time 1 1 1000 v_tdiff ave running start $(v_nequil+v_nsteady+v_nprod/10)
 
 variable kappa equal (100/(lx*ly)/2.0)*(lz/2.0)/f_ave
 
@@ -79,5 +85,5 @@ thermo_style    custom step temp c_Thot c_Tcold v_tdiff f_ave
 thermo_modify   colname c_Thot Temp_hot colname c_Tcold Temp_cold &
                 colname v_tdiff dTemp_step colname f_ave dTemp
 
-run             20000
+run             ${nprod}
 print           "Running average thermal conductivity: $(v_kappa:%.2f)"
diff --git a/examples/KAPPA/in.heat b/examples/KAPPA/in.heat
index b09b425d8b7..4d6c1b4c7ae 100644
--- a/examples/KAPPA/in.heat
+++ b/examples/KAPPA/in.heat
@@ -2,15 +2,21 @@
 # use fix heat to add/subtract energy from 2 regions
 
 # settings
+# (index-style variables can be overridden from the command line or a wrapper
+# input for abbreviated runs, e.g. by the tests in the unittest tree)
 
-variable        x equal 10
-variable        y equal 10
+variable        x index 10
+variable        y index 10
 variable        z equal 20
 
 variable        rho equal 0.6
 variable        t equal 1.35
 variable        rc equal 2.5
 
+variable        nequil index 1000
+variable        nsteady index 10000
+variable        nprod index 20000
+
 #variable       rho equal 0.85
 #variable        t equal 0.7
 #variable       rc equal 3.0
@@ -45,7 +51,7 @@ compute         Tcold all temp/region cold
 
 fix             1 all nvt temp $t $t 0.5
 thermo          100
-run             1000
+run             ${nequil}
 
 velocity        all scale $t
 
@@ -60,7 +66,7 @@ fix             cold all heat 1 -100.0 region cold
 thermo_style    custom step temp c_Thot c_Tcold
 thermo_modify   colname c_Thot Temp_hot colname c_Tcold Temp_cold
 thermo          1000
-run             10000
+run             ${nsteady}
 
 # thermal conductivity calculation
 
@@ -71,12 +77,12 @@ compute         layers all chunk/atom bin/1d z lower 0.05 units reduced
 fix             2 all ave/chunk 10 100 1000 layers v_temp file profile.heat
 
 variable        tdiff equal f_2[1][3]-f_2[11][3]
-fix             ave all ave/time 1 1 1000 v_tdiff ave running start 13000
+fix             ave all ave/time 1 1 1000 v_tdiff ave running start $(v_nequil+v_nsteady+v_nprod/10)
 
 variable kappa equal (100/(lx*ly)/2.0)*(lz/2.0)/f_ave
 thermo_style    custom step temp c_Thot c_Tcold v_tdiff f_ave
 thermo_modify   colname c_Thot Temp_hot colname c_Tcold Temp_cold &
                 colname v_tdiff  dTemp_step colname f_ave dTemp
 
-run             20000
+run             ${nprod}
 print           "Running average thermal conductivity: $(v_kappa:%.2f)"
diff --git a/examples/KAPPA/in.heatflux b/examples/KAPPA/in.heatflux
index 6fc85cc3f9a..1bc3f5e4231 100644
--- a/examples/KAPPA/in.heatflux
+++ b/examples/KAPPA/in.heatflux
@@ -2,21 +2,26 @@
 # Green-Kubo method via compute heat/flux and fix ave/correlate
 
 # settings
+# (index-style variables can be overridden from the command line or a wrapper
+# input for abbreviated runs, e.g. by the tests in the unittest tree)
 
-variable        x equal 10
-variable        y equal 10
+variable        x index 10
+variable        y index 10
 variable        z equal 10
 
 variable        rho equal 0.6
 variable        t equal 1.35
 variable        rc equal 2.5
 
+variable        nequil index 1000
+variable        nprod index 100000
+
 #variable       rho equal 0.85
 #variable        t equal 0.7
 #variable       rc equal 3.0
 
-variable    p equal 200     # correlation length
-variable    s equal 10      # sample interval
+variable    p index 200     # correlation length
+variable    s index 10      # sample interval
 variable    d equal $p*$s   # dump interval
 
 # setup problem
@@ -42,7 +47,7 @@ neigh_modify    delay 0 every 1
 
 fix             1 all nvt temp $t $t 0.5
 thermo          100
-run             1000
+run             ${nequil}
 
 velocity        all scale $t
 
@@ -77,6 +82,6 @@ thermo_modify   colname v_Jx Jx colname v_Jy Jy colname v_Jz Jz &
                 colname v_k11 kappa_11 colname v_k22 kappa_22 &
                 colname v_k33 kappa_33 colname v_kappa kappa
 
-run             100000
+run             ${nprod}
 
 print           "Running average thermal conductivity: $(v_kappa:%.2f)"
diff --git a/examples/KAPPA/in.langevin b/examples/KAPPA/in.langevin
index 53bc2f6c66d..11fb2cd8aa2 100644
--- a/examples/KAPPA/in.langevin
+++ b/examples/KAPPA/in.langevin
@@ -2,14 +2,20 @@
 # thermostatting 2 regions via fix langevin
 
 # settings
+# (index-style variables can be overridden from the command line or a wrapper
+# input for abbreviated runs, e.g. by the tests in the unittest tree)
 
-variable        x equal 10
-variable        y equal 10
+variable        x index 10
+variable        y index 10
 variable        z equal 20
 
 variable        rho equal 0.6
 variable        t equal 1.35
 variable        rc equal 2.5
+
+variable        nequil index 1000
+variable        nsteady index 10000
+variable        nprod index 20000
 variable        tlo equal 1.0
 variable        thi equal 1.70
 
@@ -49,7 +55,7 @@ compute         Tcold all temp/region cold
 
 fix             1 all nvt temp $t $t 0.5
 thermo          100
-run             1000
+run             ${nequil}
 
 velocity        all scale $t
 
@@ -69,7 +75,7 @@ thermo_modify   colname c_Thot Temp_hot colname c_Tcold Temp_cold &
                 colname f_hot E_hot colname f_cold E_cold &
                 colname v_tdiff dTemp_step
 thermo          1000
-run             10000
+run             ${nsteady}
 
 # thermal conductivity calculation
 # reset langevin thermostats to zero energy accumulation
@@ -94,5 +100,5 @@ fix             2 all ave/chunk 10 100 1000 layers v_temp file profile.langevin
 variable start_time equal time
 variable kappa equal (0.5*(abs(f_hot)+abs(f_cold))/(time-${start_time})/(lx*ly)/2.0)*(lz/2.0)/f_ave
 
-run             20000
+run             ${nprod}
 print           "Running average thermal conductivity: $(v_kappa:%.2f)"
diff --git a/examples/KAPPA/in.mp b/examples/KAPPA/in.mp
index 6c3a9a73b72..bdbb9490da2 100644
--- a/examples/KAPPA/in.mp
+++ b/examples/KAPPA/in.mp
@@ -2,15 +2,21 @@
 # Muller-Plathe method via fix thermal_conductivity
 
 # settings
+# (index-style variables can be overridden from the command line or a wrapper
+# input for abbreviated runs, e.g. by the tests in the unittest tree)
 
-variable        x equal 10
-variable        y equal 10
+variable        x index 10
+variable        y index 10
 variable        z equal 20
 
 variable        rho equal 0.6
 variable        t equal 1.35
 variable        rc equal 2.5
 
+variable        nequil index 1000
+variable        nsteady index 20000
+variable        nprod index 20000
+
 #variable       rho equal 0.85
 #variable        t equal 0.7
 #variable       rc equal 3.0
@@ -38,7 +44,7 @@ neigh_modify    delay 0 every 1
 
 fix             1 all nvt temp $t $t 0.5
 thermo          100
-run             1000
+run             ${nequil}
 
 velocity        all scale $t
 
@@ -60,7 +66,7 @@ thermo_style    custom step temp epair etotal f_3 v_tdiff
 thermo_modify   colname f_3 E_delta colname v_tdiff dTemp_step
 
 thermo          1000
-run             20000
+run             ${nsteady}
 
 # thermal conductivity calculation
 # reset fix thermal/conductivity to zero energy accumulation
@@ -73,5 +79,5 @@ fix             ave all ave/time 1 1 1000 v_tdiff ave running
 thermo_style    custom step temp epair etotal f_3 v_tdiff f_ave
 thermo_modify   colname f_3 E_delta colname v_tdiff dTemp_step colname f_ave dTemp
 
-run             20000
+run             ${nprod}
 print           "Running average thermal conductivity: $(v_kappa:%.2f)"
diff --git a/examples/PACKAGES/cgdna/examples/lj_units/oxDNA3/unique_bp/in.dsring2 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA3/unique_bp/in.dsring2
index 602e9fff76c..0335d449ba8 100644
--- a/examples/PACKAGES/cgdna/examples/lj_units/oxDNA3/unique_bp/in.dsring2
+++ b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA3/unique_bp/in.dsring2
@@ -1,9 +1,9 @@
-variable number equal 6
-variable ofreq  equal 1000
-variable efreq  equal 100
+variable number	equal 6
+variable ofreq	equal 1000
+variable efreq	equal 100
 variable T      equal 0.1
 variable rhos   equal 0.2
-variable nsteps equal 50000
+variable nsteps equal 500000
 
 units lj
 
@@ -83,9 +83,9 @@ variable edh equal c_edh
 
 fix 5 all print ${efreq} "$(step)  ekin = ${ekin} |  erot = ${erot} | edyn = ${edyn} | ebond = ${ebond} | eexcv = ${eexcv} | estk = ${estk} | ehbond = ${ehbond} | exstk = ${exstk} | ecoaxstk = ${ecoaxstk} | edh = ${edh} | epot = ${epot} | etot = ${etot}" screen yes
 
-# dump out all custom ${ofreq} out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz
-# dump_modify out sort id
-# dump_modify out format line "%d %d %d  %22.15le %22.15le %22.15le  %d %d %d  %22.15le %22.15le %22.15le  %22.15le %22.15le %22.15le %22.15le  %22.15le %22.15le %22.15le"
+dump out all custom ${ofreq} out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz
+dump_modify out sort id
+dump_modify out format line "%d %d %d  %22.15le %22.15le %22.15le  %d %d %d  %22.15le %22.15le %22.15le  %22.15le %22.15le %22.15le %22.15le  %22.15le %22.15le %22.15le"
 
 run ${nsteps}
 
diff --git a/examples/PACKAGES/cgdna/examples/lj_units/oxDNA3/unique_bp/log.27Aug2026.dsring2.g++.1 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA3/unique_bp/log.27Aug2026.dsring2.g++.1
deleted file mode 100644
index 3b8bad128d3..00000000000
--- a/examples/PACKAGES/cgdna/examples/lj_units/oxDNA3/unique_bp/log.27Aug2026.dsring2.g++.1
+++ /dev/null
@@ -1,714 +0,0 @@
-LAMMPS (4 Jul 2026 - Development - patch_4Jul2026-1067-g777d22319c-modified)
-  using 1 OpenMP thread(s) per MPI task
-variable number equal 6
-variable ofreq  equal 1000
-variable efreq  equal 100
-variable T      equal 0.1
-variable rhos   equal 0.2
-variable nsteps equal 50000
-
-units lj
-
-dimension 3
-
-newton on
-
-boundary  p p p
-
-atom_style hybrid bond ellipsoid oxdna
-WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:134)
-atom_modify sort 0 1.0
-
-# Pair interactions require lists of neighbours to be calculated
-neighbor 2.0 bin
-neigh_modify every 1 delay 0 check yes
-
-fix Basepairs all property/atom i_idc ghost yes
-read_data data.dsring2 fix Basepairs NULL Basepairs
-Reading data file ...
-  orthogonal box = (0 0 0) to (100 100 100)
-  1 by 1 by 1 MPI processor grid
-  reading atoms ...
-  148 atoms
-  reading velocities ...
-  148 velocities
-  scanning bonds ...
-  1 = max bonds/atom
-  148 ellipsoids
-  orthogonal box = (0 0 0) to (100 100 100)
-  1 by 1 by 1 MPI processor grid
-  reading bonds ...
-  148 bonds
-Finding 1-2 1-3 1-4 neighbors ...
-  special bond factors lj:    0        0        0       
-  special bond factors coul:  0        0        0       
-     2 = max # of 1-2 neighbors
-     2 = max # of 1-3 neighbors
-     4 = max # of 1-4 neighbors
-     6 = max # of special neighbors
-  special bonds CPU = 0.000 seconds
-  read_data CPU = 0.005 seconds
-
-set atom * mass 3.1575
-Setting atom values ...
-  148 settings made for mass
-
-group all type 1 4
-148 atoms in group all
-
-# oxDNA3 bond interactions - FENE backbone
-bond_style hybrid oxdna3/fene
-bond_coeff * oxdna3/fene oxdna3_lj.cgdna
-Reading oxdna3 potential (fene) file oxdna3_lj.cgdna with DATE: 2026-03-26
-special_bonds lj 0 1 1
-Finding 1-2 1-3 1-4 neighbors ...
-  special bond factors lj:    0        1        1       
-  special bond factors coul:  0        0        0       
-     2 = max # of 1-2 neighbors
-     2 = max # of 1-3 neighbors
-     4 = max # of 1-4 neighbors
-     6 = max # of special neighbors
-  special bonds CPU = 0.000 seconds
-
-# oxDNA3 pair interactions
-pair_style hybrid/overlay oxdna3/excv oxdna3/stk oxdna3/hbond oxdna3/xstk oxdna3/coaxstk oxdna3/dh
-pair_coeff * * oxdna3/excv     oxdna3_lj.cgdna
-Reading oxdna3 potential (excv) file oxdna3_lj.cgdna with DATE: 2026-03-26
-pair_coeff * * oxdna3/stk      ${T} oxdna3_lj.cgdna
-pair_coeff * * oxdna3/stk      0.1 oxdna3_lj.cgdna
-Reading oxdna3 potential (stk) file oxdna3_lj.cgdna with DATE: 2026-03-26
-pair_coeff * * oxdna3/hbond    oxdna3_lj.cgdna
-Reading oxdna3 potential (hbond) file oxdna3_lj.cgdna with DATE: 2026-03-26
-pair_coeff 1 4 oxdna3/hbond    oxdna3_lj.cgdna
-Reading oxdna3 potential (hbond) file oxdna3_lj.cgdna with DATE: 2026-03-26
-pair_coeff 2 3 oxdna3/hbond    oxdna3_lj.cgdna
-Reading oxdna3 potential (hbond) file oxdna3_lj.cgdna with DATE: 2026-03-26
-pair_coeff * * oxdna3/xstk     oxdna3_lj.cgdna
-Reading oxdna3 potential (xstk) file oxdna3_lj.cgdna with DATE: 2026-03-26
-pair_coeff * * oxdna3/coaxstk  oxdna3_lj.cgdna
-Reading oxdna potential (coaxstk) file oxdna3_lj.cgdna with DATE: 2026-03-26
-pair_coeff * * oxdna3/dh       ${T} ${rhos} oxdna3_lj.cgdna
-pair_coeff * * oxdna3/dh       0.1 ${rhos} oxdna3_lj.cgdna
-pair_coeff * * oxdna3/dh       0.1 0.2 oxdna3_lj.cgdna
-Reading oxdna potential (dh) file oxdna3_lj.cgdna with DATE: 2026-03-26
-
-# NVE ensemble
-fix 1 all nve/asphere
-fix 2 all langevin ${T} ${T} 2.5 457145 angmom 10
-fix 2 all langevin 0.1 ${T} 2.5 457145 angmom 10
-fix 2 all langevin 0.1 0.1 2.5 457145 angmom 10
-
-timestep 5e-3
-
-#comm_style tiled
-fix 3 all balance 1000 1.03 shift xyz 10 1.03
-comm_modify cutoff 5.8
-
-compute quat all property/atom quatw quati quatj quatk
-
-compute erot all erotate/asphere
-compute ekin all ke
-compute epot all pe
-
-compute ebond all bond
-compute eexcv all pair oxdna3/excv
-compute estk  all pair oxdna3/stk
-compute ehbond all pair oxdna3/hbond
-compute exstk all pair oxdna3/xstk
-compute ecoaxstk all pair oxdna3/coaxstk
-compute edh all pair oxdna3/dh
-
-variable erot equal c_erot
-variable ekin equal c_ekin
-variable edyn equal c_erot+c_ekin
-variable epot equal c_epot
-variable etot equal c_erot+c_ekin+c_epot
-
-variable ebond equal c_ebond[1]
-variable eexcv equal c_eexcv
-variable estk equal c_estk
-variable ehbond equal c_ehbond
-variable exstk equal c_exstk
-variable ecoaxstk equal c_ecoaxstk
-variable edh equal c_edh
-
-fix 5 all print ${efreq} "$(step)  ekin = ${ekin} |  erot = ${erot} | edyn = ${edyn} | ebond = ${ebond} | eexcv = ${eexcv} | estk = ${estk} | ehbond = ${ehbond} | exstk = ${exstk} | ecoaxstk = ${ecoaxstk} | edh = ${edh} | epot = ${epot} | etot = ${etot}" screen yes
-fix 5 all print 100 "$(step)  ekin = ${ekin} |  erot = ${erot} | edyn = ${edyn} | ebond = ${ebond} | eexcv = ${eexcv} | estk = ${estk} | ehbond = ${ehbond} | exstk = ${exstk} | ecoaxstk = ${ecoaxstk} | edh = ${edh} | epot = ${epot} | etot = ${etot}" screen yes
-
-# dump out all custom ${ofreq} out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz
-# dump_modify out sort id
-# dump_modify out format line "%d %d %d  %22.15le %22.15le %22.15le  %d %d %d  %22.15le %22.15le %22.15le  %22.15le %22.15le %22.15le %22.15le  %22.15le %22.15le %22.15le"
-
-run ${nsteps}
-run 50000
-Parsing unique base pairing
-Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule
-Neighbor list info ...
-  update: every = 1 steps, delay = 0 steps, check = yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 5.6389877
-  ghost atom cutoff = 5.8
-  binsize = 2.8194939, bins = 36 36 36
-  5 neighbor lists, perpetual/occasional/extra = 5 0 0
-  (1) pair oxdna3/excv, perpetual
-      attributes: half, newton on
-      pair build: half/bin/newton
-      stencil: half/bin/3d
-      bin: standard
-  (2) pair oxdna3/hbond, perpetual, copy from (1)
-      attributes: half, newton on
-      pair build: copy
-      stencil: none
-      bin: none
-  (3) pair oxdna3/xstk, perpetual, copy from (1)
-      attributes: half, newton on
-      pair build: copy
-      stencil: none
-      bin: none
-  (4) pair oxdna3/coaxstk, perpetual, copy from (1)
-      attributes: half, newton on
-      pair build: copy
-      stencil: none
-      bin: none
-  (5) pair oxdna3/dh, perpetual, copy from (1)
-      attributes: half, newton on
-      pair build: copy
-      stencil: none
-      bin: none
-0  ekin = 19.744659331895 |  erot = 21.3988532109634 | edyn = 41.1435125428584 | ebond = 16.2817524512881 | eexcv = 0 | estk = -141.703048413232 | ehbond = 0 | exstk = -18.8354225862015 | ecoaxstk = 0 | edh = 4.93216542191502 | epot = -139.324553126231 | etot = -98.1810405833721
-Per MPI rank memory allocation (min/avg/max) = 9.234 | 9.234 | 9.234 Mbytes
-   Step          Temp          E_pair         E_mol          TotEng         Press          Volume    
-         0   0.08954494    -1.051394       0.11001184    -0.80797226     1.7233418e-05  1000000      
-100  ekin = 21.1464994412115 |  erot = 21.2367921160304 | edyn = 42.3832915572419 | ebond = 7.78248160717521 | eexcv = 0 | estk = -136.031615518559 | ehbond = -0.140609303986214 | exstk = -22.1533739209977 | ecoaxstk = 0 | edh = 4.93573056537774 | epot = -145.60738657099 | etot = -103.224095013748
-200  ekin = 21.7269961828683 |  erot = 23.2631103309969 | edyn = 44.9901065138652 | ebond = 6.59800336288505 | eexcv = 0 | estk = -136.159601178672 | ehbond = -0.490900189521556 | exstk = -20.4047515316017 | ecoaxstk = 0 | edh = 5.15003794490407 | epot = -145.307211592006 | etot = -100.317105078141
-300  ekin = 22.8325936687616 |  erot = 22.0193821470026 | edyn = 44.8519758157643 | ebond = 7.03643583093309 | eexcv = 0.00633525925574213 | estk = -136.228063641832 | ehbond = -1.45748831975659 | exstk = -20.5009727510285 | ecoaxstk = 0 | edh = 5.23815444756002 | epot = -145.905599174868 | etot = -101.053623359104
-400  ekin = 22.0404272872854 |  erot = 21.0440333828267 | edyn = 43.084460670112 | ebond = 7.78335445462567 | eexcv = 0.0648590037169446 | estk = -135.945560302802 | ehbond = -3.05309487460607 | exstk = -21.7221567197938 | ecoaxstk = 0 | edh = 5.26071348528296 | epot = -147.611884953576 | etot = -104.527424283464
-500  ekin = 21.3744924432041 |  erot = 23.7414903969729 | edyn = 45.115982840177 | ebond = 7.23774004479766 | eexcv = 0.0509481506216728 | estk = -135.657250961987 | ehbond = -4.19791300211776 | exstk = -23.0877494917444 | ecoaxstk = 0 | edh = 5.24561433373021 | epot = -150.4086109267 | etot = -105.292628086523
-600  ekin = 23.102742900477 |  erot = 24.0447427043814 | edyn = 47.1474856048584 | ebond = 7.91640059129841 | eexcv = 0.237218010472396 | estk = -137.61861381536 | ehbond = -5.31153027693595 | exstk = -20.0594478643841 | ecoaxstk = 0 | edh = 5.31289897892749 | epot = -149.523074375982 | etot = -102.375588771123
-700  ekin = 20.9244150054217 |  erot = 20.4355941889294 | edyn = 41.3600091943511 | ebond = 6.87714583318961 | eexcv = 0 | estk = -138.826139548235 | ehbond = -5.55362048848953 | exstk = -21.4066699512514 | ecoaxstk = 0 | edh = 5.39735885964896 | epot = -153.511925295138 | etot = -112.151916100787
-800  ekin = 22.0341663406575 |  erot = 21.9472361842587 | edyn = 43.9814025249161 | ebond = 6.59170956654955 | eexcv = 0.150505501489571 | estk = -139.493860560964 | ehbond = -6.29318727247813 | exstk = -21.2067418574832 | ecoaxstk = 0 | edh = 5.45131423916686 | epot = -154.80026038372 | etot = -110.818857858803
-900  ekin = 22.5462511013218 |  erot = 25.6493546767162 | edyn = 48.1956057780381 | ebond = 6.61005635345284 | eexcv = 0.0909262434786386 | estk = -141.116362538512 | ehbond = -7.62013836069295 | exstk = -21.0507952317374 | ecoaxstk = 0 | edh = 5.56808250989063 | epot = -157.51823102412 | etot = -109.322625246082
-1000  ekin = 23.9293260377186 |  erot = 24.0299501165735 | edyn = 47.9592761542921 | ebond = 6.63213724363391 | eexcv = 0 | estk = -141.63194879564 | ehbond = -8.87653676039658 | exstk = -20.4264169469343 | ecoaxstk = 0 | edh = 5.59496817550028 | epot = -158.707797083837 | etot = -110.748520929544
-1100  ekin = 24.9190603175517 |  erot = 20.7096533158236 | edyn = 45.6287136333753 | ebond = 6.27487651000156 | eexcv = 0.0298541897722152 | estk = -142.195943221013 | ehbond = -9.81157180939905 | exstk = -20.7606040679681 | ecoaxstk = 0 | edh = 5.6018442760924 | epot = -160.861544122514 | etot = -115.232830489138
-1200  ekin = 23.7826703366354 |  erot = 22.9319270030668 | edyn = 46.7145973397022 | ebond = 8.22831510649064 | eexcv = 0.0427530310261886 | estk = -140.120987395832 | ehbond = -10.5778838960117 | exstk = -19.788206045935 | ecoaxstk = 0 | edh = 5.59140671386654 | epot = -156.624602486395 | etot = -109.910005146693
-1300  ekin = 21.1410801350689 |  erot = 21.944913180685 | edyn = 43.085993315754 | ebond = 6.31663938186016 | eexcv = 0.330142647052404 | estk = -142.431604492898 | ehbond = -11.6993175412369 | exstk = -19.0524506913452 | ecoaxstk = 0 | edh = 5.58634942012296 | epot = -160.950241276445 | etot = -117.864247960691
-1400  ekin = 22.0059901165275 |  erot = 21.762174312067 | edyn = 43.7681644285945 | ebond = 6.49413710468072 | eexcv = 0.00343630250179022 | estk = -143.651776774363 | ehbond = -13.2944294812476 | exstk = -18.4780667313428 | ecoaxstk = 0 | edh = 5.56254181595857 | epot = -163.364157763813 | etot = -119.595993335218
-1500  ekin = 21.960455461024 |  erot = 24.7330849847474 | edyn = 46.6935404457714 | ebond = 7.24895225027366 | eexcv = 0 | estk = -140.553244960497 | ehbond = -15.668445256231 | exstk = -19.1457310140258 | ecoaxstk = 0 | edh = 5.52422278580665 | epot = -162.594246194674 | etot = -115.900705748902
-1600  ekin = 21.2888244298196 |  erot = 21.6550354856648 | edyn = 42.9438599154844 | ebond = 6.59277011127263 | eexcv = 0.00426311460063119 | estk = -142.039126932623 | ehbond = -14.3289196077404 | exstk = -19.4889900330551 | ecoaxstk = 0 | edh = 5.59199322845801 | epot = -163.668010119088 | etot = -120.724150203603
-1700  ekin = 20.1894239473346 |  erot = 23.8494072802109 | edyn = 44.0388312275455 | ebond = 9.31839045410245 | eexcv = 0 | estk = -141.343495925028 | ehbond = -15.8557597023956 | exstk = -18.8743345775068 | ecoaxstk = 0 | edh = 5.65359624133432 | epot = -161.101603509494 | etot = -117.062772281948
-1800  ekin = 24.4773608603032 |  erot = 23.5932166498598 | edyn = 48.070577510163 | ebond = 6.27131631452455 | eexcv = 0 | estk = -144.507640018337 | ehbond = -14.8473460136099 | exstk = -20.4372433888611 | ecoaxstk = 0 | edh = 5.60498297543252 | epot = -167.915930130851 | etot = -119.845352620688
-1900  ekin = 22.3558377472426 |  erot = 23.0246636467155 | edyn = 45.3805013939581 | ebond = 7.72599871514104 | eexcv = 0.000552470173201258 | estk = -143.490906865735 | ehbond = -15.8304507604979 | exstk = -19.0187121334531 | ecoaxstk = 0 | edh = 5.63892690178564 | epot = -164.974591672587 | etot = -119.594090278629
-2000  ekin = 20.465365117453 |  erot = 22.1341004165447 | edyn = 42.5994655339977 | ebond = 7.27076966530709 | eexcv = 0.137143400546071 | estk = -145.800961768379 | ehbond = -14.7884867087607 | exstk = -19.349084006526 | ecoaxstk = 0 | edh = 5.70382641870524 | epot = -166.826792999107 | etot = -124.227327465109
-2100  ekin = 23.1004729425172 |  erot = 24.4751973489604 | edyn = 47.5756702914776 | ebond = 6.95933209956333 | eexcv = 0.00940610287721903 | estk = -145.247028252605 | ehbond = -16.1512956697255 | exstk = -19.227509763537 | ecoaxstk = 0 | edh = 5.58291957878663 | epot = -168.074175904641 | etot = -120.498505613163
-2200  ekin = 20.7669451285709 |  erot = 24.0933971053425 | edyn = 44.8603422339134 | ebond = 6.71426215210138 | eexcv = 0 | estk = -145.577493222638 | ehbond = -15.254662885934 | exstk = -20.2932459741317 | ecoaxstk = 0 | edh = 5.53964171024178 | epot = -168.87149822036 | etot = -124.011155986447
-2300  ekin = 22.9267689627339 |  erot = 24.1772126609331 | edyn = 47.1039816236669 | ebond = 6.2246337350652 | eexcv = 0 | estk = -145.791636106004 | ehbond = -16.0341276538626 | exstk = -19.8248801019308 | ecoaxstk = 0 | edh = 5.52307574731147 | epot = -169.90293437942 | etot = -122.798952755753
-2400  ekin = 21.5223243257661 |  erot = 22.1211096545693 | edyn = 43.6434339803354 | ebond = 6.37039754559299 | eexcv = 0.0108506070640412 | estk = -143.180704888526 | ehbond = -16.2721147136556 | exstk = -19.465681209383 | ecoaxstk = 0 | edh = 5.49194608922422 | epot = -167.045306569683 | etot = -123.401872589348
-2500  ekin = 22.3066818659066 |  erot = 22.0019879074249 | edyn = 44.3086697733315 | ebond = 5.48039075917221 | eexcv = 0 | estk = -142.278686759669 | ehbond = -16.4537412874816 | exstk = -20.6408459806224 | ecoaxstk = 0 | edh = 5.39053934285449 | epot = -168.502343925746 | etot = -124.193674152414
-2600  ekin = 22.9639047156269 |  erot = 18.1699647694077 | edyn = 41.1338694850346 | ebond = 7.19080410402198 | eexcv = 0.063644622518953 | estk = -143.757926204325 | ehbond = -16.5456237383691 | exstk = -19.9212766249717 | ecoaxstk = 0 | edh = 5.36975778648725 | epot = -167.600620054638 | etot = -126.466750569603
-2700  ekin = 18.6294428727229 |  erot = 21.5871264180646 | edyn = 40.2165692907875 | ebond = 6.72704485195359 | eexcv = 0 | estk = -140.059133456133 | ehbond = -15.0352799431601 | exstk = -19.084636538941 | ecoaxstk = 0 | edh = 5.32635291465692 | epot = -162.125652171623 | etot = -121.909082880836
-2800  ekin = 21.4960292852455 |  erot = 23.136307615804 | edyn = 44.6323369010495 | ebond = 5.85232502889056 | eexcv = 0.00680448715749432 | estk = -139.368524027344 | ehbond = -16.3218787399134 | exstk = -19.7954907550971 | ecoaxstk = 0 | edh = 5.42301087109339 | epot = -164.203753135213 | etot = -119.571416234163
-2900  ekin = 22.4649062745124 |  erot = 25.6850214885182 | edyn = 48.1499277630306 | ebond = 5.30093641784223 | eexcv = 0 | estk = -136.919358900028 | ehbond = -17.0730170875177 | exstk = -20.4080351306102 | ecoaxstk = 0 | edh = 5.3635790121448 | epot = -163.735895688169 | etot = -115.585967925138
-3000  ekin = 22.7165415133349 |  erot = 23.6272416148649 | edyn = 46.3437831281999 | ebond = 5.95021791178149 | eexcv = 0 | estk = -137.233195404496 | ehbond = -17.6526367452665 | exstk = -16.5397203554787 | ecoaxstk = 0 | edh = 5.55398682745681 | epot = -159.921347766003 | etot = -113.577564637803
-3100  ekin = 21.9596494831395 |  erot = 22.6712193489641 | edyn = 44.6308688321036 | ebond = 7.76628605977865 | eexcv = 0.154448919134163 | estk = -137.159260180801 | ehbond = -19.2649008163418 | exstk = -18.4901180005832 | ecoaxstk = 0 | edh = 5.51509855434981 | epot = -161.478445464464 | etot = -116.84757663236
-3200  ekin = 23.6796732290394 |  erot = 22.5590790345164 | edyn = 46.2387522635558 | ebond = 8.29955170978064 | eexcv = 0 | estk = -137.460549256038 | ehbond = -17.9908681416042 | exstk = -20.342722427451 | ecoaxstk = 0 | edh = 5.45832448259056 | epot = -162.036263632722 | etot = -115.797511369166
-3300  ekin = 23.7011118092777 |  erot = 22.9949171274594 | edyn = 46.6960289367371 | ebond = 7.17383587258233 | eexcv = 0 | estk = -139.822292146943 | ehbond = -19.2795438834369 | exstk = -18.7027065215256 | ecoaxstk = 0 | edh = 5.36210812566183 | epot = -165.268598553661 | etot = -118.572569616924
-3400  ekin = 22.5312382459682 |  erot = 23.99509446411 | edyn = 46.5263327100782 | ebond = 5.87951403447723 | eexcv = 0 | estk = -141.272469798449 | ehbond = -19.495211056867 | exstk = -19.223222804899 | ecoaxstk = 0 | edh = 5.31327823746582 | epot = -168.798111388272 | etot = -122.271778678194
-3500  ekin = 24.764090801652 |  erot = 22.2294102527763 | edyn = 46.9935010544282 | ebond = 6.01405765971451 | eexcv = 0 | estk = -142.248347032572 | ehbond = -17.6927129923171 | exstk = -19.2265236509253 | ecoaxstk = 0 | edh = 5.43117489724728 | epot = -167.722351118852 | etot = -120.728850064424
-3600  ekin = 22.9772395893276 |  erot = 22.1827319543678 | edyn = 45.1599715436954 | ebond = 7.02345655028033 | eexcv = 0.0853264825415948 | estk = -143.087294060348 | ehbond = -17.6393310619408 | exstk = -18.4083414615027 | ecoaxstk = 0 | edh = 5.41477626484633 | epot = -166.611407286123 | etot = -121.451435742427
-3700  ekin = 23.4789165407651 |  erot = 24.0285066926172 | edyn = 47.5074232333823 | ebond = 8.530736343753 | eexcv = 0 | estk = -142.170835935395 | ehbond = -18.7020549667232 | exstk = -18.9186963020692 | ecoaxstk = 0 | edh = 5.41233731786203 | epot = -165.848513542572 | etot = -118.34109030919
-3800  ekin = 24.1147616508333 |  erot = 22.9763552781829 | edyn = 47.0911169290162 | ebond = 7.66796409160859 | eexcv = 5.06680891838491e-05 | estk = -141.53461986203 | ehbond = -18.4521770901641 | exstk = -19.8580758903567 | ecoaxstk = 0 | edh = 5.33927483796403 | epot = -166.837583244889 | etot = -119.746466315873
-3900  ekin = 23.3789313019888 |  erot = 21.1144066238272 | edyn = 44.493337925816 | ebond = 6.51036904500224 | eexcv = 0 | estk = -139.529488114346 | ehbond = -18.8339187613887 | exstk = -21.4656191811584 | ecoaxstk = 0 | edh = 5.43255787955122 | epot = -167.88609913234 | etot = -123.392761206524
-4000  ekin = 21.8613366496607 |  erot = 20.7351496596534 | edyn = 42.5964863093141 | ebond = 6.34779712844378 | eexcv = 0 | estk = -141.15256587937 | ehbond = -19.04850640747 | exstk = -21.3651139292222 | ecoaxstk = 0 | edh = 5.57417272248439 | epot = -169.644216365134 | etot = -127.04773005582
-4100  ekin = 21.9512756752273 |  erot = 22.5078708808514 | edyn = 44.4591465560788 | ebond = 7.28707191299091 | eexcv = 0.0405363821105834 | estk = -144.374356107697 | ehbond = -18.7128339520103 | exstk = -21.2991532273187 | ecoaxstk = 0 | edh = 5.61089503303975 | epot = -171.447839958885 | etot = -126.988693402806
-4200  ekin = 20.9983108695927 |  erot = 19.4455898419529 | edyn = 40.4439007115457 | ebond = 6.97094547956017 | eexcv = 0.0323724951125211 | estk = -143.258871009531 | ehbond = -17.9292553183489 | exstk = -19.9437559918906 | ecoaxstk = 0 | edh = 5.56595960929282 | epot = -168.562604735805 | etot = -128.11870402426
-4300  ekin = 21.3305071673617 |  erot = 21.5662804855427 | edyn = 42.8967876529045 | ebond = 7.6743498254825 | eexcv = 0.0404824703591254 | estk = -139.860106268973 | ehbond = -17.814477888218 | exstk = -22.1628547613392 | ecoaxstk = 0 | edh = 5.40089864082688 | epot = -166.721707981862 | etot = -123.824920328958
-4400  ekin = 22.5494261426768 |  erot = 23.1742516725683 | edyn = 45.7236778152451 | ebond = 8.02489435960439 | eexcv = 0 | estk = -139.927030472033 | ehbond = -16.5227639384493 | exstk = -22.0942278538117 | ecoaxstk = 0 | edh = 5.41809586373704 | epot = -165.101032040952 | etot = -119.377354225707
-4500  ekin = 22.7171867751649 |  erot = 23.1959352787243 | edyn = 45.9131220538891 | ebond = 7.32315567489288 | eexcv = 2.11135073768712e-05 | estk = -140.495955858136 | ehbond = -19.2104294459468 | exstk = -22.288929653438 | ecoaxstk = 0 | edh = 5.33432835617821 | epot = -169.337809812943 | etot = -123.424687759053
-4600  ekin = 22.7349509949501 |  erot = 25.4377813189806 | edyn = 48.1727323139306 | ebond = 6.53779650810035 | eexcv = 0 | estk = -141.531124806939 | ehbond = -19.5974161749071 | exstk = -21.3464842322669 | ecoaxstk = 0 | edh = 5.39752430299718 | epot = -170.539704403016 | etot = -122.366972089085
-4700  ekin = 22.6739362244334 |  erot = 20.4890073548846 | edyn = 43.162943579318 | ebond = 7.39016436544152 | eexcv = 0 | estk = -139.893369618645 | ehbond = -18.2897548690497 | exstk = -21.2833240433613 | ecoaxstk = 0 | edh = 5.41167815800351 | epot = -166.664606007611 | etot = -123.501662428293
-4800  ekin = 20.9848469883766 |  erot = 23.5441860272147 | edyn = 44.5290330155913 | ebond = 7.22990797481345 | eexcv = 0 | estk = -141.90393975815 | ehbond = -19.5003930849061 | exstk = -20.0000552589944 | ecoaxstk = 0 | edh = 5.47646733298715 | epot = -168.69801279425 | etot = -124.168979778659
-4900  ekin = 20.818748061399 |  erot = 24.0338452175273 | edyn = 44.8525932789263 | ebond = 7.97916257170798 | eexcv = 0 | estk = -142.256669067684 | ehbond = -19.0137887334369 | exstk = -20.6937792405127 | ecoaxstk = 0 | edh = 5.50756594446488 | epot = -168.47750852546 | etot = -123.624915246534
-5000  ekin = 23.1707666859791 |  erot = 22.0863825591227 | edyn = 45.2571492451018 | ebond = 7.51659437294411 | eexcv = 0 | estk = -140.818404538676 | ehbond = -18.6644758265821 | exstk = -21.3872916193883 | ecoaxstk = 0 | edh = 5.54528221072489 | epot = -167.808295400978 | etot = -122.551146155876
-5100  ekin = 20.9029571549655 |  erot = 21.0092746931278 | edyn = 41.9122318480933 | ebond = 6.41629336818231 | eexcv = 0 | estk = -142.373159022311 | ehbond = -18.6489035981578 | exstk = -19.6725805793275 | ecoaxstk = 0 | edh = 5.56627464323944 | epot = -168.712075188374 | etot = -126.799843340281
-5200  ekin = 23.0528305076417 |  erot = 23.5914213013533 | edyn = 46.644251808995 | ebond = 6.86374591365137 | eexcv = 0 | estk = -143.012097276416 | ehbond = -17.7797044024481 | exstk = -21.3653088513987 | ecoaxstk = 0 | edh = 5.52716689734456 | epot = -169.766197719266 | etot = -123.121945910271
-5300  ekin = 22.2787603731153 |  erot = 20.2389820448718 | edyn = 42.5177424179871 | ebond = 5.76233766364409 | eexcv = 0.00123155707461739 | estk = -141.198763268056 | ehbond = -18.4435298527056 | exstk = -20.1039581339659 | ecoaxstk = 0 | edh = 5.51062463075022 | epot = -168.472057403258 | etot = -125.954314985271
-5400  ekin = 23.0477663719801 |  erot = 22.950210711359 | edyn = 45.9979770833392 | ebond = 8.610099171197 | eexcv = 0 | estk = -144.706292775392 | ehbond = -17.4603726208902 | exstk = -21.1913480868472 | ecoaxstk = 0 | edh = 5.54515432689774 | epot = -169.202759985034 | etot = -123.204782901695
-5500  ekin = 24.1050992298938 |  erot = 21.3156595922158 | edyn = 45.4207588221097 | ebond = 7.67768786782456 | eexcv = 0 | estk = -142.163887004483 | ehbond = -17.2764919240931 | exstk = -21.780286131094 | ecoaxstk = 0 | edh = 5.4187466226793 | epot = -168.124230569166 | etot = -122.703471747056
-5600  ekin = 23.3286445309554 |  erot = 23.2813915600269 | edyn = 46.6100360909823 | ebond = 8.75137623412878 | eexcv = 0.130409354567218 | estk = -139.707337999058 | ehbond = -19.1596344334735 | exstk = -21.8128206698934 | ecoaxstk = 0 | edh = 5.49304757082208 | epot = -166.304959942907 | etot = -119.694923851925
-5700  ekin = 21.9593358090729 |  erot = 20.4311113045556 | edyn = 42.3904471136286 | ebond = 6.98628916707037 | eexcv = 0.16888259337539 | estk = -142.432945223716 | ehbond = -17.4137327552396 | exstk = -21.8794385898893 | ecoaxstk = 0 | edh = 5.52998402603178 | epot = -169.040960782368 | etot = -126.650513668739
-5800  ekin = 23.8127230594155 |  erot = 22.9221255786135 | edyn = 46.734848638029 | ebond = 5.87219617143583 | eexcv = 0 | estk = -142.50459933869 | ehbond = -18.3680404079587 | exstk = -21.233206680876 | ecoaxstk = 0 | edh = 5.51807795037271 | epot = -170.715572305716 | etot = -123.980723667687
-5900  ekin = 21.4209634738979 |  erot = 20.0803473934023 | edyn = 41.5013108673002 | ebond = 6.5025214068117 | eexcv = 2.41199304122206e-05 | estk = -140.165153918392 | ehbond = -18.2188064348131 | exstk = -20.7530025409894 | ecoaxstk = 0 | edh = 5.60097586885328 | epot = -167.033441498599 | etot = -125.532130631299
-6000  ekin = 22.962813880644 |  erot = 22.1844526214184 | edyn = 45.1472665020625 | ebond = 6.76999571621879 | eexcv = 0 | estk = -142.979823080135 | ehbond = -18.2572405928816 | exstk = -21.1134486122981 | ecoaxstk = 0 | edh = 5.8061264134538 | epot = -169.774390155642 | etot = -124.62712365358
-6100  ekin = 23.8371671943824 |  erot = 21.1269361779993 | edyn = 44.9641033723818 | ebond = 7.40084186700395 | eexcv = 0 | estk = -139.762318141203 | ehbond = -17.7099116202192 | exstk = -22.0507530534984 | ecoaxstk = 0 | edh = 5.83110783781159 | epot = -166.291033110105 | etot = -121.326929737723
-6200  ekin = 22.5891090190051 |  erot = 19.9531855778924 | edyn = 42.5422945968975 | ebond = 7.65829882924502 | eexcv = 0 | estk = -142.017690626557 | ehbond = -18.2201602979313 | exstk = -19.2488823650684 | ecoaxstk = 0 | edh = 5.68645677664251 | epot = -166.141977683669 | etot = -123.599683086771
-6300  ekin = 21.5953078931539 |  erot = 20.1090848417344 | edyn = 41.7043927348883 | ebond = 6.22581378579667 | eexcv = 0 | estk = -143.091634874986 | ehbond = -16.6669626670645 | exstk = -21.5254927595741 | ecoaxstk = 0 | edh = 5.71295329819361 | epot = -169.345323217634 | etot = -127.640930482746
-6400  ekin = 22.1396667665164 |  erot = 22.4858869015997 | edyn = 44.6255536681162 | ebond = 7.34767791016986 | eexcv = 0 | estk = -143.782337331443 | ehbond = -15.9531549339125 | exstk = -21.1859603756841 | ecoaxstk = 0 | edh = 5.72086243884347 | epot = -167.852912292026 | etot = -123.22735862391
-6500  ekin = 21.0879711910931 |  erot = 23.8090492156832 | edyn = 44.8970204067763 | ebond = 6.92842224173095 | eexcv = 0 | estk = -147.811169044694 | ehbond = -19.7574606563596 | exstk = -19.7390490096027 | ecoaxstk = 0 | edh = 5.78633366188464 | epot = -174.592922807041 | etot = -129.695902400264
-6600  ekin = 19.0060288744219 |  erot = 23.6893159027138 | edyn = 42.6953447771357 | ebond = 7.39986793068884 | eexcv = 0.106505073184147 | estk = -143.910756192788 | ehbond = -20.389728092779 | exstk = -20.8916741049805 | ecoaxstk = 0 | edh = 5.77153907897428 | epot = -171.9142463077 | etot = -129.218901530565
-6700  ekin = 21.2004394171829 |  erot = 19.1899077292432 | edyn = 40.3903471464261 | ebond = 5.12841777598524 | eexcv = 0.066760813262822 | estk = -139.757228419181 | ehbond = -22.4231984335683 | exstk = -21.5134405291477 | ecoaxstk = 0 | edh = 5.7010588936717 | epot = -172.797629898977 | etot = -132.407282752551
-6800  ekin = 21.6824143802192 |  erot = 21.0539905117829 | edyn = 42.7364048920021 | ebond = 6.66536938547933 | eexcv = 0 | estk = -139.912882740305 | ehbond = -24.7872049801883 | exstk = -21.4834405314534 | ecoaxstk = 0 | edh = 5.5289399786855 | epot = -173.989218887782 | etot = -131.25281399578
-6900  ekin = 21.6330149889679 |  erot = 22.6024748229109 | edyn = 44.2354898118788 | ebond = 6.41943130156599 | eexcv = 0 | estk = -142.081892289061 | ehbond = -21.6992734555717 | exstk = -22.5481850751732 | ecoaxstk = 0 | edh = 5.41720302033661 | epot = -174.492716497904 | etot = -130.257226686025
-7000  ekin = 21.1853328496601 |  erot = 23.1926961209952 | edyn = 44.3780289706553 | ebond = 7.14791886394212 | eexcv = 0.0692269597376692 | estk = -138.46825919154 | ehbond = -22.2096505121275 | exstk = -22.1754162822958 | ecoaxstk = 0 | edh = 5.43050628620879 | epot = -170.205673876074 | etot = -125.827644905419
-7100  ekin = 22.3056151708857 |  erot = 22.2475420676173 | edyn = 44.553157238503 | ebond = 5.30911607360599 | eexcv = 0 | estk = -142.202808977573 | ehbond = -20.3441950888192 | exstk = -21.8248157985058 | ecoaxstk = 0 | edh = 5.43517100745473 | epot = -173.627532783837 | etot = -129.074375545334
-7200  ekin = 20.3754209158297 |  erot = 18.6657914266985 | edyn = 39.0412123425282 | ebond = 7.4880043362323 | eexcv = 0 | estk = -138.284962976512 | ehbond = -22.9006329397473 | exstk = -19.7899663516298 | ecoaxstk = 0 | edh = 5.44983552074018 | epot = -168.037722410917 | etot = -128.996510068389
-7300  ekin = 21.1831893288456 |  erot = 21.1026064118268 | edyn = 42.2857957406724 | ebond = 8.84075012619435 | eexcv = 0 | estk = -142.16517440577 | ehbond = -22.6450356276596 | exstk = -21.1388635212487 | ecoaxstk = 0 | edh = 5.55223446672268 | epot = -171.556088961761 | etot = -129.270293221088
-7400  ekin = 24.0989043775049 |  erot = 22.5553744029753 | edyn = 46.6542787804802 | ebond = 7.63876006617155 | eexcv = 0.183451326020345 | estk = -141.921172512009 | ehbond = -22.9229239840204 | exstk = -22.6790895566459 | ecoaxstk = 0 | edh = 5.46000009416276 | epot = -174.24097456632 | etot = -127.58669578584
-7500  ekin = 23.5972083317013 |  erot = 22.8498511976725 | edyn = 46.4470595293738 | ebond = 6.77003465131447 | eexcv = 0 | estk = -140.73597604376 | ehbond = -21.2550334607557 | exstk = -21.1342732331308 | ecoaxstk = 0 | edh = 5.50589383828777 | epot = -170.849354248044 | etot = -124.40229471867
-7600  ekin = 24.0325961802249 |  erot = 24.1546469572323 | edyn = 48.1872431374572 | ebond = 6.96127836119916 | eexcv = 0 | estk = -142.817676778942 | ehbond = -22.9425534371978 | exstk = -20.2136204959093 | ecoaxstk = 0 | edh = 5.66362705371478 | epot = -173.348945297135 | etot = -125.161702159677
-7700  ekin = 23.0557760473192 |  erot = 22.7896518051597 | edyn = 45.8454278524789 | ebond = 7.21118690143007 | eexcv = 0.217340739626209 | estk = -143.282709109483 | ehbond = -23.299348663138 | exstk = -22.2105512887589 | ecoaxstk = 0 | edh = 5.66440070232612 | epot = -175.699680717998 | etot = -129.854252865519
-7800  ekin = 21.2018686323376 |  erot = 23.1378331735625 | edyn = 44.3397018059001 | ebond = 6.76633418924514 | eexcv = 0.000109024037483343 | estk = -138.62042750244 | ehbond = -25.3700551514905 | exstk = -20.9755304607759 | ecoaxstk = 0 | edh = 5.64393190474732 | epot = -172.555637996677 | etot = -128.215936190777
-7900  ekin = 21.9275311561806 |  erot = 21.9494071073061 | edyn = 43.8769382634867 | ebond = 6.98750627831835 | eexcv = 0.234374587847883 | estk = -137.023525441861 | ehbond = -25.4407971126139 | exstk = -21.5017935331836 | ecoaxstk = 0 | edh = 5.58382818550153 | epot = -171.160407035991 | etot = -127.283468772504
-8000  ekin = 20.1523623907341 |  erot = 23.1410853431743 | edyn = 43.2934477339084 | ebond = 7.12077126521021 | eexcv = 0 | estk = -137.664136028951 | ehbond = -23.7459986616313 | exstk = -22.8775392107673 | ecoaxstk = 0 | edh = 5.58417558150759 | epot = -171.582727054632 | etot = -128.289279320724
-8100  ekin = 21.6560260600591 |  erot = 23.2484473490625 | edyn = 44.9044734091216 | ebond = 6.78703927390309 | eexcv = 0 | estk = -140.196953332274 | ehbond = -22.3084705944195 | exstk = -23.0605604131513 | ecoaxstk = 0 | edh = 5.58902391719886 | epot = -173.189921148742 | etot = -128.285447739621
-8200  ekin = 22.59647222903 |  erot = 22.4396991151974 | edyn = 45.0361713442274 | ebond = 8.44233215065674 | eexcv = 0.0310636085804895 | estk = -144.283284844375 | ehbond = -21.8909018400003 | exstk = -20.7764767306254 | ecoaxstk = 0 | edh = 5.65134519670837 | epot = -172.825922459055 | etot = -127.789751114827
-8300  ekin = 22.6936532967533 |  erot = 24.0436622766453 | edyn = 46.7373155733986 | ebond = 6.56814026476972 | eexcv = 0 | estk = -143.577704201287 | ehbond = -23.3051172869532 | exstk = -21.6512032213469 | ecoaxstk = 0 | edh = 5.59575114330816 | epot = -176.370133301509 | etot = -129.632817728111
-8400  ekin = 20.5054566147512 |  erot = 20.4233736867879 | edyn = 40.9288303015391 | ebond = 6.24736252485746 | eexcv = 0 | estk = -139.423317552888 | ehbond = -24.0884330310492 | exstk = -21.9509546917345 | ecoaxstk = 0 | edh = 5.48111343758717 | epot = -173.734229313227 | etot = -132.805399011688
-8500  ekin = 18.7576395041596 |  erot = 23.256028924217 | edyn = 42.0136684283766 | ebond = 6.63012098779179 | eexcv = 0 | estk = -141.982667006354 | ehbond = -23.3236794471454 | exstk = -21.6503647957936 | ecoaxstk = 0 | edh = 5.47122838954601 | epot = -174.855361871955 | etot = -132.841693443579
-8600  ekin = 21.5379103154103 |  erot = 21.7437936204489 | edyn = 43.2817039358591 | ebond = 7.03271820029204 | eexcv = 0.0927937871602173 | estk = -139.518207129869 | ehbond = -22.4430646138695 | exstk = -21.923481057007 | ecoaxstk = 0 | edh = 5.52498561401746 | epot = -171.234255199275 | etot = -127.952551263416
-8700  ekin = 20.0364987061193 |  erot = 22.7540335951319 | edyn = 42.7905323012511 | ebond = 6.30060084152423 | eexcv = 0 | estk = -140.799589476736 | ehbond = -23.7059950266769 | exstk = -20.3051672419612 | ecoaxstk = 0 | edh = 5.46920192304527 | epot = -173.040948980805 | etot = -130.250416679553
-8800  ekin = 20.2124617093296 |  erot = 20.7255156436758 | edyn = 40.9379773530054 | ebond = 7.33189360422768 | eexcv = 0 | estk = -141.195503285786 | ehbond = -24.682088343952 | exstk = -20.3291767841792 | ecoaxstk = 0 | edh = 5.49612675227797 | epot = -173.378748057411 | etot = -132.440770704406
-8900  ekin = 21.2977334825951 |  erot = 22.5414407715672 | edyn = 43.8391742541623 | ebond = 6.58822235412254 | eexcv = 0.000995084521091209 | estk = -140.096156430255 | ehbond = -23.9469233052543 | exstk = -20.7011562587103 | ecoaxstk = 0 | edh = 5.51679358679486 | epot = -172.638224968781 | etot = -128.799050714619
-9000  ekin = 20.793245915637 |  erot = 22.7411214092041 | edyn = 43.5343673248411 | ebond = 6.10052362273211 | eexcv = 0.132007833776117 | estk = -138.470064936008 | ehbond = -24.165338795037 | exstk = -20.3712984848031 | ecoaxstk = 0 | edh = 5.47443866829763 | epot = -171.299732091042 | etot = -127.765364766201
-9100  ekin = 24.6661226307127 |  erot = 24.525827792544 | edyn = 49.1919504232567 | ebond = 7.69726604946344 | eexcv = 0.00453944377450101 | estk = -140.704888997504 | ehbond = -24.4083737724239 | exstk = -20.3986404263329 | ecoaxstk = 0 | edh = 5.42265553294353 | epot = -172.387442170079 | etot = -123.195491746822
-9200  ekin = 22.2073437411011 |  erot = 22.1092934336259 | edyn = 44.316637174727 | ebond = 6.80215531039856 | eexcv = 0.000790183060433442 | estk = -142.027048580127 | ehbond = -22.4775773873943 | exstk = -20.3717544081414 | ecoaxstk = 0 | edh = 5.52060157637818 | epot = -172.552833305825 | etot = -128.236196131098
-9300  ekin = 23.6332195960647 |  erot = 23.2157296797573 | edyn = 46.8489492758221 | ebond = 7.00759763104513 | eexcv = 0.0205049738294275 | estk = -138.753258433347 | ehbond = -22.875217737491 | exstk = -22.7126446013458 | ecoaxstk = 0 | edh = 5.61677475807055 | epot = -171.696243409239 | etot = -124.847294133416
-9400  ekin = 22.5735199165552 |  erot = 23.9999268511843 | edyn = 46.5734467677395 | ebond = 7.0771215984806 | eexcv = 0.0407225626549474 | estk = -137.386838241168 | ehbond = -25.0002617265462 | exstk = -20.6869471918585 | ecoaxstk = 0 | edh = 5.73318022724397 | epot = -170.223022771193 | etot = -123.649576003454
-9500  ekin = 26.3548328444829 |  erot = 23.6511621598198 | edyn = 50.0059950043027 | ebond = 6.16252614212753 | eexcv = 0 | estk = -140.848948582257 | ehbond = -23.656008285529 | exstk = -21.8490262122525 | ecoaxstk = 0 | edh = 5.67730824206828 | epot = -174.514148695843 | etot = -124.50815369154
-9600  ekin = 23.9912308166036 |  erot = 22.7220496596208 | edyn = 46.7132804762244 | ebond = 8.07971978309896 | eexcv = 0.209087069079652 | estk = -140.62464522346 | ehbond = -26.4969853176036 | exstk = -20.9324242783094 | ecoaxstk = 0 | edh = 5.61203087904976 | epot = -174.153217088144 | etot = -127.43993661192
-9700  ekin = 23.6953160122081 |  erot = 21.7122944525458 | edyn = 45.407610464754 | ebond = 7.20228182113987 | eexcv = 0 | estk = -140.869685875232 | ehbond = -25.2980382215835 | exstk = -19.3045247619749 | ecoaxstk = 0 | edh = 5.67260176815642 | epot = -172.597365269494 | etot = -127.189754804741
-9800  ekin = 20.5275936802718 |  erot = 22.8749220481669 | edyn = 43.4025157284388 | ebond = 7.43428179476666 | eexcv = 0 | estk = -140.578639385885 | ehbond = -24.4337118040062 | exstk = -21.9282119301876 | ecoaxstk = 0 | edh = 5.66181144012648 | epot = -173.844469885186 | etot = -130.441954156747
-9900  ekin = 22.643133483645 |  erot = 21.9221300934766 | edyn = 44.5652635771216 | ebond = 7.02704672007217 | eexcv = 0 | estk = -141.51204198556 | ehbond = -25.9572509095434 | exstk = -21.016016257828 | ecoaxstk = 0 | edh = 5.68434261521986 | epot = -175.773919817639 | etot = -131.208656240517
-10000  ekin = 22.7837839598229 |  erot = 20.1636483765256 | edyn = 42.9474323363485 | ebond = 5.83965973392203 | eexcv = 0 | estk = -141.760316619156 | ehbond = -26.4983038239945 | exstk = -19.9707745689935 | ecoaxstk = 0 | edh = 5.67829557552804 | epot = -176.711439702694 | etot = -133.764007366345
-10100  ekin = 22.7354823762359 |  erot = 21.7364827637228 | edyn = 44.4719651399587 | ebond = 6.83025201748784 | eexcv = 0 | estk = -141.895212837536 | ehbond = -26.0820740784809 | exstk = -21.2798792079641 | ecoaxstk = 0 | edh = 5.6607696790501 | epot = -176.766144427443 | etot = -132.294179287484
-10200  ekin = 22.0165438290788 |  erot = 21.6150266870879 | edyn = 43.6315705161667 | ebond = 6.69945336137041 | eexcv = 0.0149768042116364 | estk = -141.538520327098 | ehbond = -26.3107207087244 | exstk = -20.1868173142747 | ecoaxstk = 0 | edh = 5.76190726314938 | epot = -175.559720921366 | etot = -131.928150405199
-10300  ekin = 22.7422939395324 |  erot = 23.6383502920965 | edyn = 46.3806442316289 | ebond = 7.05672208169743 | eexcv = 0 | estk = -141.084300604534 | ehbond = -27.7818513518913 | exstk = -20.6195515241518 | ecoaxstk = 0 | edh = 5.6986565230114 | epot = -176.730324875868 | etot = -130.349680644239
-10400  ekin = 21.4337931600893 |  erot = 20.9467071998925 | edyn = 42.3805003599818 | ebond = 7.03778249029138 | eexcv = 0 | estk = -140.327691681901 | ehbond = -26.4508730656762 | exstk = -18.7915171241154 | ecoaxstk = 0 | edh = 5.69114608053664 | epot = -172.841153300865 | etot = -130.460652940883
-10500  ekin = 22.9651503604482 |  erot = 23.9393013557519 | edyn = 46.9044517162 | ebond = 7.13534263212737 | eexcv = 0 | estk = -143.029416162166 | ehbond = -27.9648486776515 | exstk = -18.6077389833742 | ecoaxstk = 0 | edh = 5.58253147618511 | epot = -176.884129714879 | etot = -129.979677998679
-10600  ekin = 23.5939839775847 |  erot = 22.9367374613126 | edyn = 46.5307214388974 | ebond = 6.79466100387298 | eexcv = 0.270721704433129 | estk = -139.593552693875 | ehbond = -26.606030750358 | exstk = -20.6811369488931 | ecoaxstk = 0 | edh = 5.58625440395573 | epot = -174.229083280864 | etot = -127.698361841967
-10700  ekin = 24.368622412089 |  erot = 21.0750153312476 | edyn = 45.4436377433367 | ebond = 5.84622824492834 | eexcv = 0.00286497140075007 | estk = -138.965393952804 | ehbond = -27.4371747486296 | exstk = -19.7496960048819 | ecoaxstk = 0 | edh = 5.55154018021399 | epot = -174.751631309773 | etot = -129.307993566436
-10800  ekin = 24.1195432368037 |  erot = 24.92844231571 | edyn = 49.0479855525136 | ebond = 6.25250435906146 | eexcv = 0 | estk = -139.320968083594 | ehbond = -27.077833277056 | exstk = -20.9529503406501 | ecoaxstk = 0 | edh = 5.45337923450472 | epot = -175.645868107734 | etot = -126.59788255522
-10900  ekin = 24.5056063552574 |  erot = 26.4570413705928 | edyn = 50.9626477258502 | ebond = 6.5992510251569 | eexcv = 0.00271943933660844 | estk = -138.805377205535 | ehbond = -24.5235884173133 | exstk = -20.8316148825795 | ecoaxstk = 0 | edh = 5.54791281854171 | epot = -172.010697222392 | etot = -121.048049496542
-11000  ekin = 22.9001168150686 |  erot = 19.6731503962191 | edyn = 42.5732672112877 | ebond = 6.73781541879721 | eexcv = 0.135158728919047 | estk = -140.314501159353 | ehbond = -24.4300535705863 | exstk = -21.8533686943552 | ecoaxstk = 0 | edh = 5.51566293215943 | epot = -174.209286344419 | etot = -131.636019133131
-11100  ekin = 22.7132232170551 |  erot = 20.0546197066261 | edyn = 42.7678429236812 | ebond = 5.13410740357834 | eexcv = 0 | estk = -140.752288527447 | ehbond = -23.83070040511 | exstk = -19.7210279267143 | ecoaxstk = 0 | edh = 5.42618766665934 | epot = -173.743721789033 | etot = -130.975878865352
-11200  ekin = 20.4714519501655 |  erot = 21.8868322080113 | edyn = 42.3582841581768 | ebond = 6.20467648765098 | eexcv = 0 | estk = -140.042953655451 | ehbond = -26.300265975375 | exstk = -20.2487074072152 | ecoaxstk = 0 | edh = 5.39918501441385 | epot = -174.988065535977 | etot = -132.6297813778
-11300  ekin = 20.8676974479257 |  erot = 21.0265682367458 | edyn = 41.8942656846715 | ebond = 6.52986487257831 | eexcv = 0 | estk = -141.000292350584 | ehbond = -24.7565429912847 | exstk = -20.6099269120327 | ecoaxstk = 0 | edh = 5.4227295014306 | epot = -174.414167879892 | etot = -132.519902195221
-11400  ekin = 20.2784694709334 |  erot = 20.341561772822 | edyn = 40.6200312437554 | ebond = 6.98018612471031 | eexcv = 0.229787744296817 | estk = -139.519100070227 | ehbond = -26.0027138907473 | exstk = -19.5959374282324 | ecoaxstk = 0 | edh = 5.47230085508953 | epot = -172.43547666511 | etot = -131.815445421355
-11500  ekin = 21.5960368192419 |  erot = 23.7290407041203 | edyn = 45.3250775233623 | ebond = 7.84694210728818 | eexcv = 0 | estk = -141.123243752223 | ehbond = -26.2161117932127 | exstk = -20.2522253249169 | ecoaxstk = 0 | edh = 5.40354423590393 | epot = -174.34109452716 | etot = -129.016017003798
-11600  ekin = 20.0496249511551 |  erot = 21.3773121626573 | edyn = 41.4269371138124 | ebond = 6.87167385064017 | eexcv = 0 | estk = -142.257977466589 | ehbond = -24.2457398648497 | exstk = -19.9629208080336 | ecoaxstk = 0 | edh = 5.54262702161149 | epot = -174.052337267221 | etot = -132.625400153408
-11700  ekin = 23.0544299877692 |  erot = 25.0034028860755 | edyn = 48.0578328738447 | ebond = 5.74279408943331 | eexcv = 0 | estk = -142.490960008043 | ehbond = -24.4571518529634 | exstk = -21.3469999138458 | ecoaxstk = 0 | edh = 5.58110617638441 | epot = -176.971211509035 | etot = -128.91337863519
-11800  ekin = 20.6300657663437 |  erot = 22.0688177834067 | edyn = 42.6988835497504 | ebond = 8.05984347423558 | eexcv = 0.064806821234861 | estk = -140.513936875053 | ehbond = -24.5941503759237 | exstk = -20.2429501280349 | ecoaxstk = 0 | edh = 5.79125870252423 | epot = -171.435128381017 | etot = -128.736244831266
-11900  ekin = 21.7981800104707 |  erot = 22.8757931415904 | edyn = 44.6739731520612 | ebond = 6.93468336142517 | eexcv = 0 | estk = -140.123899078564 | ehbond = -27.0198851870792 | exstk = -19.1223774848302 | ecoaxstk = 0 | edh = 5.71539084400081 | epot = -173.616087545048 | etot = -128.942114392986
-12000  ekin = 22.6775423675962 |  erot = 20.9748483266159 | edyn = 43.6523906942122 | ebond = 6.72023820353682 | eexcv = 0 | estk = -141.377734333667 | ehbond = -25.8728493701949 | exstk = -19.9792722276822 | ecoaxstk = 0 | edh = 5.59214109297846 | epot = -174.917476635029 | etot = -131.265085940817
-12100  ekin = 21.529309380644 |  erot = 23.5794562354217 | edyn = 45.1087656160657 | ebond = 5.72354365096258 | eexcv = 0 | estk = -139.176650785951 | ehbond = -28.3284940403126 | exstk = -20.9847438393742 | ecoaxstk = 0 | edh = 5.48015865918462 | epot = -177.28618635549 | etot = -132.177420739425
-12200  ekin = 21.8852990852759 |  erot = 23.2735384839098 | edyn = 45.1588375691857 | ebond = 6.93704056144697 | eexcv = 0 | estk = -138.475917316821 | ehbond = -29.2265326028434 | exstk = -21.0502087364475 | ecoaxstk = 0 | edh = 5.56115238133766 | epot = -176.254465713328 | etot = -131.095628144142
-12300  ekin = 21.3047108529701 |  erot = 23.0400545177648 | edyn = 44.3447653707349 | ebond = 6.71392081505302 | eexcv = 0.0704920040802052 | estk = -140.385168506002 | ehbond = -26.7945889940385 | exstk = -21.8859921998755 | ecoaxstk = 0 | edh = 5.68508988723982 | epot = -176.596246993543 | etot = -132.251481622808
-12400  ekin = 22.8701073151087 |  erot = 22.9228897152085 | edyn = 45.7929970303173 | ebond = 7.46971797052356 | eexcv = 0 | estk = -138.387314492334 | ehbond = -27.7799809962956 | exstk = -20.3326000043617 | ecoaxstk = 0 | edh = 5.73234848726942 | epot = -173.297829035198 | etot = -127.504832004881
-12500  ekin = 22.575027067405 |  erot = 23.8013996820121 | edyn = 46.3764267494171 | ebond = 5.34067897214998 | eexcv = 0.000203845404683782 | estk = -139.382851521167 | ehbond = -24.7063831843622 | exstk = -21.7158843481387 | ecoaxstk = 0 | edh = 5.71970885974129 | epot = -174.744527376372 | etot = -128.368100626955
-12600  ekin = 20.7015789375627 |  erot = 20.6243213771236 | edyn = 41.3259003146863 | ebond = 6.250361772536 | eexcv = 0.00283549193605699 | estk = -139.506714734619 | ehbond = -24.997838548724 | exstk = -20.2889156166746 | ecoaxstk = 0 | edh = 5.68391743849889 | epot = -172.856354197046 | etot = -131.53045388236
-12700  ekin = 22.551860026682 |  erot = 22.8991507168738 | edyn = 45.4510107435558 | ebond = 6.93780233594457 | eexcv = 0 | estk = -143.354884511768 | ehbond = -24.3881261129117 | exstk = -19.622807888691 | ecoaxstk = 0 | edh = 5.70184690436026 | epot = -174.726169273066 | etot = -129.27515852951
-12800  ekin = 22.5457291404695 |  erot = 22.085472606821 | edyn = 44.6312017472904 | ebond = 8.05745946061342 | eexcv = 0 | estk = -141.094032878578 | ehbond = -27.1049792698819 | exstk = -19.5427193179082 | ecoaxstk = 0 | edh = 5.66927810008452 | epot = -174.01499390567 | etot = -129.38379215838
-12900  ekin = 21.618136620232 |  erot = 24.5829609605827 | edyn = 46.2010975808147 | ebond = 8.49309706247119 | eexcv = 0.0119206361882098 | estk = -142.400010668122 | ehbond = -26.7447369687948 | exstk = -22.1267299398521 | ecoaxstk = 0 | edh = 5.53994554831357 | epot = -177.226514329796 | etot = -131.025416748982
-13000  ekin = 24.3266836836645 |  erot = 21.7862692438623 | edyn = 46.1129529275268 | ebond = 5.99969687341249 | eexcv = 0.0263296529597952 | estk = -143.122924145759 | ehbond = -26.4569726299087 | exstk = -21.735669281202 | ecoaxstk = 0 | edh = 5.50277916976417 | epot = -179.786760360733 | etot = -133.673807433206
-13100  ekin = 23.3644442674008 |  erot = 22.655279783123 | edyn = 46.0197240505237 | ebond = 7.64406806509762 | eexcv = 0 | estk = -145.040203752043 | ehbond = -24.4772105354408 | exstk = -20.8861338237466 | ecoaxstk = 0 | edh = 5.66161777285299 | epot = -177.09786227328 | etot = -131.078138222757
-13200  ekin = 21.2352678887143 |  erot = 22.416775803594 | edyn = 43.6520436923083 | ebond = 8.59329540012314 | eexcv = 0 | estk = -141.038625386253 | ehbond = -26.1861300040966 | exstk = -19.9998560725564 | ecoaxstk = 0 | edh = 5.70094571598433 | epot = -172.930370346798 | etot = -129.27832665449
-13300  ekin = 21.2798364299772 |  erot = 20.1190035635457 | edyn = 41.398839993523 | ebond = 6.595401053292 | eexcv = 0 | estk = -140.092848844272 | ehbond = -25.2050573139854 | exstk = -20.5813268440029 | ecoaxstk = 0 | edh = 5.67587025498676 | epot = -173.607961693982 | etot = -132.209121700459
-13400  ekin = 22.2448314637354 |  erot = 21.1944265329223 | edyn = 43.4392579966576 | ebond = 6.89609724704591 | eexcv = 0 | estk = -139.649352377984 | ehbond = -25.9203780247233 | exstk = -22.1924466116371 | ecoaxstk = 0 | edh = 5.65720074394971 | epot = -175.208879023349 | etot = -131.769621026691
-13500  ekin = 21.5785991925327 |  erot = 22.8406854775718 | edyn = 44.4192846701045 | ebond = 6.80935973357696 | eexcv = 0 | estk = -141.898319068877 | ehbond = -26.1747696397427 | exstk = -20.2228769935647 | ecoaxstk = 0 | edh = 5.65267852285646 | epot = -175.833927445751 | etot = -131.414642775647
-13600  ekin = 20.9237558865836 |  erot = 23.189172757737 | edyn = 44.1129286443207 | ebond = 6.08314864766094 | eexcv = 0.0634754418150888 | estk = -141.040115327805 | ehbond = -27.9613337480158 | exstk = -19.3349207698517 | ecoaxstk = 0 | edh = 5.62153413767378 | epot = -176.568211618522 | etot = -132.455282974202
-13700  ekin = 21.0687659149441 |  erot = 21.403734210303 | edyn = 42.4725001252471 | ebond = 7.0476931168828 | eexcv = 0.0378077533986217 | estk = -143.583158572749 | ehbond = -26.2674353620325 | exstk = -21.2344002482809 | ecoaxstk = 0 | edh = 5.59843615896246 | epot = -178.401057153818 | etot = -135.928557028571
-13800  ekin = 20.9006005472396 |  erot = 19.9466448092248 | edyn = 40.8472453564644 | ebond = 7.41589447997271 | eexcv = 0.00478449614823352 | estk = -142.956601716069 | ehbond = -23.538055896066 | exstk = -21.3610217033002 | ecoaxstk = 0 | edh = 5.63400434086359 | epot = -174.800995998451 | etot = -133.953750641987
-13900  ekin = 20.4785898712747 |  erot = 23.4261208418174 | edyn = 43.9047107130921 | ebond = 6.86359063368217 | eexcv = 0 | estk = -144.142103845699 | ehbond = -25.3198910835137 | exstk = -21.170400915293 | ecoaxstk = 0 | edh = 5.72630221800627 | epot = -178.042502992817 | etot = -134.137792279725
-14000  ekin = 22.0293874017209 |  erot = 21.7012963687171 | edyn = 43.7306837704379 | ebond = 6.8846326674987 | eexcv = 0.123285209209316 | estk = -138.244909324202 | ehbond = -26.2088686469779 | exstk = -20.8600184191771 | ecoaxstk = 0 | edh = 5.76194519906566 | epot = -172.543933314584 | etot = -128.813249544146
-14100  ekin = 21.7304058357732 |  erot = 22.0642942916516 | edyn = 43.7947001274247 | ebond = 7.08547925411801 | eexcv = 0 | estk = -142.809586519135 | ehbond = -24.8575958463296 | exstk = -21.0152012975785 | ecoaxstk = 0 | edh = 5.61181786971901 | epot = -175.985086539206 | etot = -132.190386411781
-14200  ekin = 22.7372513202551 |  erot = 23.8982591975056 | edyn = 46.6355105177607 | ebond = 7.3658395857827 | eexcv = 0.175349252495027 | estk = -141.936278312314 | ehbond = -26.6087014724845 | exstk = -22.5430004402904 | ecoaxstk = 0 | edh = 5.58377232904985 | epot = -177.963019057762 | etot = -131.327508540001
-14300  ekin = 22.6192861710629 |  erot = 25.3336882421345 | edyn = 47.9529744131974 | ebond = 6.94521678085092 | eexcv = 0.000702638603700604 | estk = -144.010005166089 | ehbond = -26.4726233710867 | exstk = -19.8905089209148 | ecoaxstk = 0 | edh = 5.56184238276733 | epot = -177.865375655868 | etot = -129.912401242671
-14400  ekin = 21.2739202165508 |  erot = 22.032626857338 | edyn = 43.3065470738887 | ebond = 8.71082186272768 | eexcv = 0.0253610576169222 | estk = -139.375178114016 | ehbond = -26.4571507587781 | exstk = -20.2199994320416 | ecoaxstk = 0 | edh = 5.5448179483473 | epot = -171.771327436144 | etot = -128.464780362255
-14500  ekin = 22.9299584070195 |  erot = 24.0159205710398 | edyn = 46.9458789780592 | ebond = 7.29547321463484 | eexcv = 0 | estk = -141.00850135836 | ehbond = -26.7708540288117 | exstk = -18.9748620659283 | ecoaxstk = 0 | edh = 5.61260575654675 | epot = -173.846138481919 | etot = -126.90025950386
-14600  ekin = 22.3948554677137 |  erot = 22.2891845067249 | edyn = 44.6840399744386 | ebond = 5.39537970241862 | eexcv = 0.0593593471562784 | estk = -140.34537871163 | ehbond = -27.7254730223563 | exstk = -20.5332642694388 | ecoaxstk = 0 | edh = 5.52319552703564 | epot = -177.626181426815 | etot = -132.942141452376
-14700  ekin = 23.9170855345504 |  erot = 20.8281653418683 | edyn = 44.7452508764187 | ebond = 6.78380504685856 | eexcv = 0 | estk = -138.700819731873 | ehbond = -27.7987830378381 | exstk = -21.8790341816697 | ecoaxstk = 0 | edh = 5.49472205960005 | epot = -176.100109844923 | etot = -131.354858968504
-14800  ekin = 21.7172003236846 |  erot = 20.419593578609 | edyn = 42.1367939022936 | ebond = 5.21433063870299 | eexcv = 0.0996511849746739 | estk = -139.178525624433 | ehbond = -26.3709473829745 | exstk = -22.2683509802528 | ecoaxstk = 0 | edh = 5.61533472589951 | epot = -176.888507438083 | etot = -134.751713535789
-14900  ekin = 22.3243800156238 |  erot = 24.5800818126606 | edyn = 46.9044618282844 | ebond = 7.06688617249286 | eexcv = 0 | estk = -139.000034456256 | ehbond = -30.9804347790373 | exstk = -22.7952217338568 | ecoaxstk = 0 | edh = 5.57905142527949 | epot = -180.129753371377 | etot = -133.225291543093
-15000  ekin = 21.9897217723721 |  erot = 24.4206191818467 | edyn = 46.4103409542188 | ebond = 6.65523262297273 | eexcv = 0.00108906343942822 | estk = -138.088228696684 | ehbond = -30.0504137447346 | exstk = -22.7145031710131 | ecoaxstk = 0 | edh = 5.5935574198103 | epot = -178.60326650621 | etot = -132.192925551991
-15100  ekin = 23.123319086486 |  erot = 22.903835692222 | edyn = 46.027154778708 | ebond = 6.34941836968113 | eexcv = 0 | estk = -138.626802664937 | ehbond = -33.0494946632092 | exstk = -20.4472147931122 | ecoaxstk = 0 | edh = 5.48644446160729 | epot = -180.28764928997 | etot = -134.260494511262
-15200  ekin = 20.8511784773162 |  erot = 23.9083666987176 | edyn = 44.7595451760338 | ebond = 6.423885082276 | eexcv = 0.00991092026984561 | estk = -138.213740314034 | ehbond = -30.8660533725055 | exstk = -22.2614616367316 | ecoaxstk = 0 | edh = 5.33338231874513 | epot = -179.57407700198 | etot = -134.814531825947
-15300  ekin = 23.0067635048645 |  erot = 22.8904965395871 | edyn = 45.8972600444517 | ebond = 7.48254460840049 | eexcv = 0 | estk = -144.619767856137 | ehbond = -30.2818158235187 | exstk = -21.3518321001636 | ecoaxstk = 0 | edh = 5.42477271605158 | epot = -183.346098455367 | etot = -137.448838410915
-15400  ekin = 22.5551772909576 |  erot = 20.109955380909 | edyn = 42.6651326718667 | ebond = 7.30461727268636 | eexcv = 0 | estk = -138.84486311111 | ehbond = -29.6180595762192 | exstk = -22.8387870539274 | ecoaxstk = 0 | edh = 5.43666343910241 | epot = -178.560429029468 | etot = -135.895296357602
-15500  ekin = 23.0223499636085 |  erot = 22.1688003861813 | edyn = 45.1911503497897 | ebond = 6.64121273771972 | eexcv = 0 | estk = -137.227063586904 | ehbond = -29.5221554141263 | exstk = -23.2425672945666 | ecoaxstk = 0 | edh = 5.45717661712124 | epot = -177.893396940756 | etot = -132.702246590966
-15600  ekin = 24.3323484224818 |  erot = 22.547878442201 | edyn = 46.8802268646828 | ebond = 6.78013240779689 | eexcv = 0.000921004918772764 | estk = -138.512566120319 | ehbond = -32.3777244877286 | exstk = -20.4600314202361 | ecoaxstk = 0 | edh = 5.49097468715967 | epot = -179.078293928408 | etot = -132.198067063725
-15700  ekin = 19.5114449989353 |  erot = 23.1637253141979 | edyn = 42.6751703131331 | ebond = 9.07686337370739 | eexcv = 0 | estk = -138.325939444668 | ehbond = -29.5670174234168 | exstk = -22.7238787165158 | ecoaxstk = 0 | edh = 5.46623516106675 | epot = -176.073737049826 | etot = -133.398566736693
-15800  ekin = 21.2523545280052 |  erot = 23.6228866817283 | edyn = 44.8752412097335 | ebond = 6.39834003726086 | eexcv = 0.120051375118527 | estk = -137.067498563146 | ehbond = -30.6368026897764 | exstk = -23.9908572164032 | ecoaxstk = 0 | edh = 5.55575506856673 | epot = -179.621011988379 | etot = -134.745770778646
-15900  ekin = 20.6241246249485 |  erot = 21.7958887536411 | edyn = 42.4200133785895 | ebond = 4.8355524757797 | eexcv = 0 | estk = -135.682275200645 | ehbond = -31.8656979787102 | exstk = -23.1758594909897 | ecoaxstk = 0 | edh = 5.51760363818862 | epot = -180.370676556376 | etot = -137.950663177787
-16000  ekin = 19.860071153954 |  erot = 22.8111398302542 | edyn = 42.6712109842082 | ebond = 8.23908083329131 | eexcv = 0 | estk = -140.058199657787 | ehbond = -30.0193932349781 | exstk = -23.1524767808431 | ecoaxstk = 0 | edh = 5.39766090902096 | epot = -179.593327931296 | etot = -136.922116947088
-16100  ekin = 22.9712516218653 |  erot = 22.4645907483265 | edyn = 45.4358423701919 | ebond = 8.14793539167442 | eexcv = 0 | estk = -138.424243691747 | ehbond = -32.4540467921972 | exstk = -21.5957293606782 | ecoaxstk = 0 | edh = 5.25383470690473 | epot = -179.072249746044 | etot = -133.636407375852
-16200  ekin = 21.0470163808586 |  erot = 23.1550337184901 | edyn = 44.2020500993487 | ebond = 7.9155345536624 | eexcv = 0.015279286311971 | estk = -135.268078541331 | ehbond = -33.687464785501 | exstk = -22.3461415718912 | ecoaxstk = 0 | edh = 5.20012787730871 | epot = -178.170743181441 | etot = -133.968693082092
-16300  ekin = 21.0251493282344 |  erot = 22.3871778605122 | edyn = 43.4123271887466 | ebond = 6.24357362959748 | eexcv = 0 | estk = -136.471962301462 | ehbond = -31.0224269065025 | exstk = -20.8761269251099 | ecoaxstk = 0 | edh = 5.28044190241313 | epot = -176.846500601064 | etot = -133.434173412318
-16400  ekin = 24.7146893441975 |  erot = 22.3569910589964 | edyn = 47.0716804031939 | ebond = 8.37313767768522 | eexcv = 0 | estk = -137.072430836991 | ehbond = -31.9001723855907 | exstk = -21.4461983437251 | ecoaxstk = 0 | edh = 5.37313831498971 | epot = -176.672525573632 | etot = -129.600845170438
-16500  ekin = 23.0184186349736 |  erot = 22.1073686061987 | edyn = 45.1257872411723 | ebond = 8.87769501175701 | eexcv = 0 | estk = -136.848144976603 | ehbond = -32.1067462802738 | exstk = -20.3024480534997 | ecoaxstk = 0 | edh = 5.2980418571951 | epot = -175.081602441425 | etot = -129.955815200253
-16600  ekin = 20.7457587676261 |  erot = 25.9656280917275 | edyn = 46.7113868593537 | ebond = 6.32757032989665 | eexcv = 0.00989838330737688 | estk = -139.730278404025 | ehbond = -31.2853102117814 | exstk = -20.897945798888 | ecoaxstk = 0 | edh = 5.2019269873518 | epot = -180.374138714138 | etot = -133.662751854785
-16700  ekin = 23.2553604960296 |  erot = 21.4796856284543 | edyn = 44.735046124484 | ebond = 6.86098640368295 | eexcv = 0 | estk = -139.666509972824 | ehbond = -35.0159379003162 | exstk = -21.8307958241119 | ecoaxstk = 0 | edh = 5.26473376726922 | epot = -184.3875235263 | etot = -139.652477401816
-16800  ekin = 21.4724924063553 |  erot = 22.3465175057286 | edyn = 43.8190099120839 | ebond = 6.93787836051511 | eexcv = 0.097385966171264 | estk = -137.852403657191 | ehbond = -33.0956411276928 | exstk = -21.3961797891085 | ecoaxstk = 0 | edh = 5.23610813389321 | epot = -180.072852113413 | etot = -136.253842201329
-16900  ekin = 20.6922752185903 |  erot = 20.794738143557 | edyn = 41.4870133621473 | ebond = 5.58476185640578 | eexcv = 0 | estk = -137.238593155133 | ehbond = -32.4689957068207 | exstk = -22.0016483497642 | ecoaxstk = 0 | edh = 5.29736983373791 | epot = -180.827105521574 | etot = -139.340092159427
-17000  ekin = 22.1147592438029 |  erot = 23.3326248480355 | edyn = 45.4473840918384 | ebond = 7.50018146001012 | eexcv = 0 | estk = -137.023750895888 | ehbond = -38.1707364986764 | exstk = -23.2268150606571 | ecoaxstk = 0 | edh = 5.36895137546305 | epot = -185.552169619748 | etot = -140.10478552791
-17100  ekin = 22.1359062055202 |  erot = 20.2944022546326 | edyn = 42.4303084601528 | ebond = 6.68190121293813 | eexcv = 0.008457032549152 | estk = -136.707839886932 | ehbond = -36.74977918201 | exstk = -21.4461301695291 | ecoaxstk = 0 | edh = 5.47555469005054 | epot = -182.737836302933 | etot = -140.30752784278
-17200  ekin = 22.9962115488021 |  erot = 21.5526597916229 | edyn = 44.548871340425 | ebond = 5.38724107664141 | eexcv = 0 | estk = -138.497316881429 | ehbond = -34.6049922039183 | exstk = -21.8890005943933 | ecoaxstk = 0 | edh = 5.4188090762088 | epot = -184.185259526891 | etot = -139.636388186466
-17300  ekin = 23.4529308937298 |  erot = 21.7318004675881 | edyn = 45.1847313613179 | ebond = 6.52052318478618 | eexcv = 0 | estk = -140.209662893246 | ehbond = -34.4560072527756 | exstk = -22.9912211926923 | ecoaxstk = 0 | edh = 5.44118858173009 | epot = -185.695179572198 | etot = -140.51044821088
-17400  ekin = 22.4531966027054 |  erot = 23.9869547716938 | edyn = 46.4401513743992 | ebond = 6.4869331193799 | eexcv = 0.00679012279764144 | estk = -135.977115244579 | ehbond = -36.8778955646018 | exstk = -21.3837458749461 | ecoaxstk = 0 | edh = 5.38687329003615 | epot = -182.358160151913 | etot = -135.918008777514
-17500  ekin = 21.2920757268132 |  erot = 23.0409257042817 | edyn = 44.3330014310949 | ebond = 6.02110011018925 | eexcv = 0.00156680502281939 | estk = -135.177054062608 | ehbond = -36.3381132874571 | exstk = -21.4008737625759 | ecoaxstk = 0 | edh = 5.4644637496852 | epot = -181.428910447743 | etot = -137.095909016648
-17600  ekin = 21.8409407210811 |  erot = 22.6011639336616 | edyn = 44.4421046547427 | ebond = 7.14852319576853 | eexcv = 0 | estk = -137.334486849904 | ehbond = -37.9003649202037 | exstk = -22.2650693765948 | ecoaxstk = 0 | edh = 5.37806288229935 | epot = -184.973335068635 | etot = -140.531230413892
-17700  ekin = 23.3585102563499 |  erot = 20.81872488786 | edyn = 44.1772351442099 | ebond = 7.02199801099953 | eexcv = 0 | estk = -135.240104113992 | ehbond = -35.9353284328356 | exstk = -21.4200552600071 | ecoaxstk = 0 | edh = 5.33038558015725 | epot = -180.243104215678 | etot = -136.065869071468
-17800  ekin = 20.3644253906077 |  erot = 23.1880042079107 | edyn = 43.5524295985184 | ebond = 6.88446249543134 | eexcv = 0 | estk = -137.575202683211 | ehbond = -36.3743787953154 | exstk = -21.2431586828135 | ecoaxstk = 0 | edh = 5.36232561379521 | epot = -182.945952052114 | etot = -139.393522453595
-17900  ekin = 22.0576903157169 |  erot = 21.1863524710776 | edyn = 43.2440427867945 | ebond = 6.01260764463074 | eexcv = 0 | estk = -137.331887384569 | ehbond = -38.8826781693611 | exstk = -22.5880199523007 | ecoaxstk = 0 | edh = 5.2894689092065 | epot = -187.500508952394 | etot = -144.256466165599
-18000  ekin = 22.1997393340946 |  erot = 22.2298456566469 | edyn = 44.4295849907414 | ebond = 6.88718969990547 | eexcv = 0 | estk = -139.152189551591 | ehbond = -38.1038695145177 | exstk = -22.7747427710342 | ecoaxstk = 0 | edh = 5.21626809379198 | epot = -187.927344043445 | etot = -143.497759052704
-18100  ekin = 22.0555516852487 |  erot = 23.757371893847 | edyn = 45.8129235790958 | ebond = 7.12188850247776 | eexcv = 0 | estk = -138.900066414625 | ehbond = -37.5811646068915 | exstk = -23.7823504730584 | ecoaxstk = 0 | edh = 5.2230474190852 | epot = -187.918645573012 | etot = -142.105721993916
-18200  ekin = 23.3662104556001 |  erot = 20.7892997300745 | edyn = 44.1555101856746 | ebond = 6.10319021903184 | eexcv = 0 | estk = -137.731941866065 | ehbond = -39.7822733698609 | exstk = -22.4209555824327 | ecoaxstk = 0 | edh = 5.25054227711222 | epot = -188.581438322214 | etot = -144.42592813654
-18300  ekin = 21.8376440404088 |  erot = 21.7253604337257 | edyn = 43.5630044741345 | ebond = 7.31020979318025 | eexcv = 0 | estk = -135.86829943376 | ehbond = -36.4799528571279 | exstk = -22.7852848075508 | ecoaxstk = 0 | edh = 5.21466534527947 | epot = -182.608661959979 | etot = -139.045657485845
-18400  ekin = 22.7042978955683 |  erot = 21.5509251203475 | edyn = 44.2552230159158 | ebond = 5.96046049256276 | eexcv = 0 | estk = -135.362504879353 | ehbond = -39.4672861355908 | exstk = -22.7645709387862 | ecoaxstk = 0 | edh = 5.24591339795239 | epot = -186.387988063215 | etot = -142.132765047299
-18500  ekin = 21.2218641149727 |  erot = 22.0432619671967 | edyn = 43.2651260821693 | ebond = 7.96981536990251 | eexcv = 0 | estk = -137.085800262837 | ehbond = -42.2089241901158 | exstk = -22.5911676908421 | ecoaxstk = 0 | edh = 5.11542842634096 | epot = -188.800648347551 | etot = -145.535522265382
-18600  ekin = 20.9476379391742 |  erot = 25.6210104172395 | edyn = 46.5686483564137 | ebond = 7.29492730012623 | eexcv = 0 | estk = -142.188562799807 | ehbond = -38.1226446866365 | exstk = -23.3349185999693 | ecoaxstk = 0 | edh = 5.10830169127829 | epot = -191.242897095008 | etot = -144.674248738595
-18700  ekin = 21.6114288039666 |  erot = 21.4305366227971 | edyn = 43.0419654267636 | ebond = 6.22702814315403 | eexcv = 0 | estk = -137.928388233821 | ehbond = -39.511324433844 | exstk = -24.1971303781202 | ecoaxstk = 0 | edh = 4.99403023994884 | epot = -190.415784662683 | etot = -147.373819235919
-18800  ekin = 21.7008647198 |  erot = 19.7981809197867 | edyn = 41.4990456395867 | ebond = 7.54339187739723 | eexcv = 0 | estk = -137.403176013163 | ehbond = -40.389131859311 | exstk = -23.813607444238 | ecoaxstk = 0 | edh = 4.90640306217647 | epot = -189.156120377139 | etot = -147.657074737552
-18900  ekin = 19.7295363146991 |  erot = 24.1640158243819 | edyn = 43.893552139081 | ebond = 6.9501545735993 | eexcv = 0 | estk = -135.588005599045 | ehbond = -39.0951266376445 | exstk = -23.4425868409604 | ecoaxstk = 0 | edh = 4.95199387927775 | epot = -186.223570624773 | etot = -142.330018485692
-19000  ekin = 22.8054519422979 |  erot = 22.2630798410078 | edyn = 45.0685317833057 | ebond = 6.82187276036451 | eexcv = 0 | estk = -135.402308671416 | ehbond = -40.0918824555664 | exstk = -24.2933249444754 | ecoaxstk = 0 | edh = 5.00774784322124 | epot = -187.957895467872 | etot = -142.889363684567
-19100  ekin = 22.7844483688117 |  erot = 23.9825877407213 | edyn = 46.767036109533 | ebond = 7.75214137656271 | eexcv = 0 | estk = -136.006874450897 | ehbond = -39.5031585530346 | exstk = -22.7716414318229 | ecoaxstk = 0 | edh = 5.07569176278091 | epot = -185.453841296411 | etot = -138.686805186878
-19200  ekin = 24.8206287142115 |  erot = 24.2063750241108 | edyn = 49.0270037383224 | ebond = 6.84108111400725 | eexcv = 0 | estk = -138.490398619949 | ehbond = -38.1635406157943 | exstk = -22.7819759552017 | ecoaxstk = 0 | edh = 5.08343423405861 | epot = -187.511399842879 | etot = -138.484396104557
-19300  ekin = 22.2125348706276 |  erot = 23.1559734664817 | edyn = 45.3685083371092 | ebond = 6.67530069154562 | eexcv = 0.210366881630278 | estk = -134.426728397842 | ehbond = -39.1091170097075 | exstk = -23.9943337341236 | ecoaxstk = 0 | edh = 5.03164725137547 | epot = -185.612864317121 | etot = -140.244355980012
-19400  ekin = 22.479818372083 |  erot = 23.0526585145195 | edyn = 45.5324768866025 | ebond = 7.0113800734254 | eexcv = 0 | estk = -134.387430511046 | ehbond = -38.3193276941375 | exstk = -23.272513782584 | ecoaxstk = 0 | edh = 5.02170764611038 | epot = -183.946184268232 | etot = -138.413707381629
-19500  ekin = 20.6773601942664 |  erot = 24.019708054599 | edyn = 44.6970682488653 | ebond = 7.12656128189608 | eexcv = 0.00586916199913195 | estk = -136.368540272038 | ehbond = -39.9460297364391 | exstk = -21.6223594664264 | ecoaxstk = 0 | edh = 5.075122378104 | epot = -185.729376652904 | etot = -141.032308404039
-19600  ekin = 23.6979714005051 |  erot = 22.2985598582557 | edyn = 45.9965312587608 | ebond = 7.20421963063811 | eexcv = 0 | estk = -136.133968157682 | ehbond = -41.8431488058056 | exstk = -22.428713249816 | ecoaxstk = 0 | edh = 5.13810361874915 | epot = -188.063506963917 | etot = -142.066975705156
-19700  ekin = 24.389988056311 |  erot = 20.6940393605975 | edyn = 45.0840274169084 | ebond = 6.29427667728403 | eexcv = 0 | estk = -138.423524348804 | ehbond = -40.2807057087186 | exstk = -23.4648532837284 | ecoaxstk = 0 | edh = 5.19342777302888 | epot = -190.681378890938 | etot = -145.597351474029
-19800  ekin = 20.54947984358 |  erot = 23.0476964251526 | edyn = 43.5971762687327 | ebond = 6.57920877046165 | eexcv = 0 | estk = -137.86730157717 | ehbond = -42.9507341874852 | exstk = -22.9410667107076 | ecoaxstk = 0 | edh = 5.15151694451534 | epot = -192.028376760385 | etot = -148.431200491653
-19900  ekin = 21.6889681420775 |  erot = 21.9160581680697 | edyn = 43.6050263101473 | ebond = 6.71344038128623 | eexcv = 0.0329573286422242 | estk = -138.881340617186 | ehbond = -40.2115975756921 | exstk = -22.0295223182206 | ecoaxstk = 0 | edh = 5.18563026647018 | epot = -189.1904325347 | etot = -145.585406224553
-20000  ekin = 21.6453739595538 |  erot = 18.590033223671 | edyn = 40.2354071832248 | ebond = 7.03916607981258 | eexcv = 0 | estk = -135.477562730358 | ehbond = -41.3243817644179 | exstk = -22.9192979707713 | ecoaxstk = 0 | edh = 5.14194776008231 | epot = -187.540128625652 | etot = -147.304721442428
-20100  ekin = 22.6264211948347 |  erot = 21.731992908409 | edyn = 44.3584141032437 | ebond = 8.59778335157869 | eexcv = 0 | estk = -136.718918314705 | ehbond = -42.6034384362801 | exstk = -23.0024045195953 | ecoaxstk = 0 | edh = 5.16766639664653 | epot = -188.559311522355 | etot = -144.200897419112
-20200  ekin = 23.0684761854936 |  erot = 22.6435260476928 | edyn = 45.7120022331864 | ebond = 6.64841178269265 | eexcv = 0 | estk = -135.982070730633 | ehbond = -41.9661146548844 | exstk = -23.2269701361592 | ecoaxstk = 0 | edh = 5.21520901674517 | epot = -189.311534722239 | etot = -143.599532489052
-20300  ekin = 21.2047792787817 |  erot = 21.958333406172 | edyn = 43.1631126849536 | ebond = 6.38328237690989 | eexcv = 0 | estk = -134.422565203708 | ehbond = -45.013440599787 | exstk = -23.840630861095 | ecoaxstk = 0 | edh = 5.11125564986249 | epot = -191.782098637818 | etot = -148.618985952864
-20400  ekin = 20.0213120172081 |  erot = 22.935790691501 | edyn = 42.9571027087091 | ebond = 6.22503393166622 | eexcv = 0 | estk = -134.037830009647 | ehbond = -43.2868869514799 | exstk = -25.4554573467084 | ecoaxstk = 0 | edh = 5.14571186037816 | epot = -191.409428515791 | etot = -148.452325807082
-20500  ekin = 22.5279080114685 |  erot = 22.1691237805843 | edyn = 44.6970317920529 | ebond = 6.12892734109789 | eexcv = 0 | estk = -136.193749101864 | ehbond = -40.0474294128187 | exstk = -23.9844998996439 | ecoaxstk = 0 | edh = 5.28449949588201 | epot = -188.812251577346 | etot = -144.115219785294
-20600  ekin = 23.5457803326017 |  erot = 21.9933450905148 | edyn = 45.5391254231165 | ebond = 7.60272650434012 | eexcv = 0 | estk = -138.553911049205 | ehbond = -38.00669838935 | exstk = -24.445199040416 | ecoaxstk = 0 | edh = 5.21129733591125 | epot = -188.19178463872 | etot = -142.652659215603
-20700  ekin = 22.9059299880776 |  erot = 23.0486722862244 | edyn = 45.954602274302 | ebond = 6.63068256456816 | eexcv = 0 | estk = -133.420599029389 | ehbond = -42.7104849493361 | exstk = -23.4898617729636 | ecoaxstk = 0 | edh = 5.11969504967055 | epot = -187.87056813745 | etot = -141.915965863148
-20800  ekin = 20.7294803739207 |  erot = 23.850206106633 | edyn = 44.5796864805538 | ebond = 7.11027973742365 | eexcv = 0 | estk = -136.015658663932 | ehbond = -41.109955259244 | exstk = -23.3613466776098 | ecoaxstk = 0 | edh = 5.16191673904255 | epot = -188.214764124319 | etot = -143.635077643765
-20900  ekin = 21.9869624025181 |  erot = 23.8120522936929 | edyn = 45.7990146962109 | ebond = 7.26665903875323 | eexcv = 0.101725570495591 | estk = -137.981291038381 | ehbond = -42.8135929259556 | exstk = -21.4126553518853 | ecoaxstk = 0 | edh = 5.32062591270141 | epot = -189.518528794271 | etot = -143.71951409806
-21000  ekin = 21.337028939762 |  erot = 23.8877376668729 | edyn = 45.2247666066348 | ebond = 6.70633479270061 | eexcv = 0.0624188283026919 | estk = -135.458879626988 | ehbond = -39.375535187954 | exstk = -23.092450766253 | ecoaxstk = 0 | edh = 5.27895096769186 | epot = -185.8791609925 | etot = -140.654394385865
-21100  ekin = 21.5743806766378 |  erot = 23.1900861736362 | edyn = 44.764466850274 | ebond = 6.27832095873443 | eexcv = 0 | estk = -139.850045024305 | ehbond = -41.1146480073431 | exstk = -21.9967563053459 | ecoaxstk = 0 | edh = 5.27879457064209 | epot = -191.404333807617 | etot = -146.639866957343
-21200  ekin = 21.7412000849849 |  erot = 22.8452809418381 | edyn = 44.586481026823 | ebond = 5.00623412590739 | eexcv = 0 | estk = -138.106073722771 | ehbond = -41.9535820920813 | exstk = -22.6099901931329 | ecoaxstk = 0 | edh = 5.30766350047167 | epot = -192.355748381606 | etot = -147.769267354783
-21300  ekin = 22.0213060140187 |  erot = 23.3040458383254 | edyn = 45.3253518523441 | ebond = 5.74502954990135 | eexcv = 0 | estk = -138.119637308463 | ehbond = -42.9130749650383 | exstk = -23.8784942164894 | ecoaxstk = 0 | edh = 5.15435507689639 | epot = -194.011821863193 | etot = -148.686470010849
-21400  ekin = 21.1256554890092 |  erot = 22.9378359855497 | edyn = 44.0634914745589 | ebond = 6.66154984858011 | eexcv = 0.00304899965691475 | estk = -138.461417153848 | ehbond = -39.2608993999689 | exstk = -23.1040706181398 | ecoaxstk = 0 | edh = 5.21722138310466 | epot = -188.944566940615 | etot = -144.881075466056
-21500  ekin = 21.3232088302304 |  erot = 24.4340160217783 | edyn = 45.7572248520087 | ebond = 6.06636315827169 | eexcv = 0 | estk = -139.868083889846 | ehbond = -40.8351121253811 | exstk = -24.5834168948982 | ecoaxstk = 0 | edh = 5.05416237050508 | epot = -194.166087381349 | etot = -148.40886252934
-21600  ekin = 20.5668165954344 |  erot = 24.2215267852278 | edyn = 44.7883433806621 | ebond = 6.09806561341039 | eexcv = 0 | estk = -140.00674224734 | ehbond = -42.6292123837266 | exstk = -23.0298367906081 | ecoaxstk = 0 | edh = 5.21948261748408 | epot = -194.34824319078 | etot = -149.559899810118
-21700  ekin = 19.1026889703939 |  erot = 22.0839657463627 | edyn = 41.1866547167566 | ebond = 6.29604903690293 | eexcv = 0 | estk = -136.242224468909 | ehbond = -42.8184727411838 | exstk = -24.1006987597632 | ecoaxstk = 0 | edh = 5.31102040470751 | epot = -191.554326528246 | etot = -150.367671811489
-21800  ekin = 19.481259514748 |  erot = 21.9060650683769 | edyn = 41.3873245831248 | ebond = 5.78622311058707 | eexcv = 0.0942818865584471 | estk = -139.31966593857 | ehbond = -40.5987558827938 | exstk = -23.839636138945 | ecoaxstk = 0 | edh = 5.30322764221096 | epot = -192.574325320952 | etot = -151.187000737828
-21900  ekin = 19.7842563282882 |  erot = 23.5661361377079 | edyn = 43.3503924659961 | ebond = 7.0030751253902 | eexcv = 0 | estk = -140.755200144351 | ehbond = -42.5113379775403 | exstk = -24.2017479539772 | ecoaxstk = 0 | edh = 5.17279917654985 | epot = -195.292411773929 | etot = -151.942019307933
-22000  ekin = 19.2371303526884 |  erot = 21.277071131173 | edyn = 40.5142014838615 | ebond = 6.31559947004639 | eexcv = 0.0950109659652012 | estk = -139.355839413587 | ehbond = -39.9058754758959 | exstk = -24.1880729975409 | ecoaxstk = 0 | edh = 5.23080186588203 | epot = -191.80837558513 | etot = -151.294174101268
-22100  ekin = 20.3358820816435 |  erot = 20.6321261574828 | edyn = 40.9680082391263 | ebond = 6.90959575728132 | eexcv = 0 | estk = -138.720231884001 | ehbond = -40.637792127772 | exstk = -23.5280900975772 | ecoaxstk = 0 | edh = 5.28766191427045 | epot = -190.688856437799 | etot = -149.720848198672
-22200  ekin = 22.1337032508196 |  erot = 20.1411823397344 | edyn = 42.274885590554 | ebond = 7.15202862766185 | eexcv = 0 | estk = -136.667297818257 | ehbond = -41.1001283979477 | exstk = -25.0137128535259 | ecoaxstk = 0 | edh = 5.07875842975314 | epot = -190.550352012315 | etot = -148.275466421762
-22300  ekin = 21.5841179993734 |  erot = 24.6698339220116 | edyn = 46.2539519213849 | ebond = 4.90866333944127 | eexcv = 0 | estk = -134.555963282181 | ehbond = -43.5689299109896 | exstk = -23.5242907792844 | ecoaxstk = 0 | edh = 5.16048901616479 | epot = -191.580031616849 | etot = -145.326079695464
-22400  ekin = 21.7033626667573 |  erot = 21.5470702698211 | edyn = 43.2504329365784 | ebond = 6.37684620406787 | eexcv = 0.00552645819585954 | estk = -133.111437501409 | ehbond = -38.4020837826274 | exstk = -23.3761466731074 | ecoaxstk = 0 | edh = 5.11982236616242 | epot = -183.387472928718 | etot = -140.137039992139
-22500  ekin = 21.8575757206939 |  erot = 21.7654326223848 | edyn = 43.6230083430787 | ebond = 8.37257569952691 | eexcv = 0 | estk = -136.071505160592 | ehbond = -38.1521539551153 | exstk = -24.5189383488486 | ecoaxstk = 0 | edh = 5.25224791117668 | epot = -185.117773853853 | etot = -141.494765510774
-22600  ekin = 21.7742310941552 |  erot = 21.8829085950799 | edyn = 43.6571396892351 | ebond = 7.07072003011711 | eexcv = 0 | estk = -136.209121406951 | ehbond = -38.8688001303138 | exstk = -24.1885112938871 | ecoaxstk = 0 | edh = 5.271123303189 | epot = -186.924589497846 | etot = -143.267449808611
-22700  ekin = 22.3867695455918 |  erot = 21.5207789274118 | edyn = 43.9075484730036 | ebond = 5.65279253439407 | eexcv = 0.000939129207227565 | estk = -136.309705244984 | ehbond = -40.8819649633265 | exstk = -25.7900564992132 | ecoaxstk = 0 | edh = 5.16950277115867 | epot = -192.158492272764 | etot = -148.25094379976
-22800  ekin = 22.460640771703 |  erot = 20.4209850407908 | edyn = 42.8816258124938 | ebond = 6.17979948261347 | eexcv = 0 | estk = -136.037728760607 | ehbond = -43.604084487837 | exstk = -22.9980238259812 | ecoaxstk = 0 | edh = 5.1873143482222 | epot = -191.27272324359 | etot = -148.391097431096
-22900  ekin = 21.119622012105 |  erot = 21.0686966613611 | edyn = 42.1883186734661 | ebond = 6.72789798091683 | eexcv = 0 | estk = -136.885890718292 | ehbond = -42.5765730999932 | exstk = -23.3556370459978 | ecoaxstk = 0 | edh = 5.16641571495398 | epot = -190.923787168412 | etot = -148.735468494946
-23000  ekin = 22.9112061714321 |  erot = 20.5361947592782 | edyn = 43.4474009307103 | ebond = 6.73307355989691 | eexcv = 0 | estk = -137.007343978179 | ehbond = -42.3957204765483 | exstk = -24.5697857666024 | ecoaxstk = 0 | edh = 5.15825589291643 | epot = -192.081520768516 | etot = -148.634119837806
-23100  ekin = 23.8867879495913 |  erot = 23.0040989238987 | edyn = 46.8908868734899 | ebond = 5.99009960984674 | eexcv = 0.0690643797007743 | estk = -138.120453108407 | ehbond = -44.3834550814544 | exstk = -23.3868133737411 | ecoaxstk = 0 | edh = 5.21634076303572 | epot = -194.615216811019 | etot = -147.724329937529
-23200  ekin = 21.0365169451575 |  erot = 21.4936241033752 | edyn = 42.5301410485327 | ebond = 6.95562089585601 | eexcv = 0 | estk = -135.74968385946 | ehbond = -44.1317746642894 | exstk = -23.6939301796133 | ecoaxstk = 0 | edh = 5.24911935471679 | epot = -191.37064845279 | etot = -148.840507404257
-23300  ekin = 23.6935459731107 |  erot = 25.6136617129082 | edyn = 49.3072076860189 | ebond = 6.98376024043029 | eexcv = 0 | estk = -134.446367989492 | ehbond = -42.6434026949104 | exstk = -23.6649766333137 | ecoaxstk = 0 | edh = 5.17050827616259 | epot = -188.600478801123 | etot = -139.293271115104
-23400  ekin = 22.7001260004174 |  erot = 23.0020043993577 | edyn = 45.702130399775 | ebond = 8.29111108121526 | eexcv = 0 | estk = -131.361166337236 | ehbond = -44.4336580804813 | exstk = -25.0473120223853 | ecoaxstk = 0 | edh = 5.09580646977974 | epot = -187.455218889107 | etot = -141.753088489332
-23500  ekin = 20.9292598943269 |  erot = 24.1176970983073 | edyn = 45.0469569926342 | ebond = 5.9632120069332 | eexcv = 0 | estk = -134.421419870678 | ehbond = -44.6575435500727 | exstk = -24.3682100337933 | ecoaxstk = 0 | edh = 5.15322715700039 | epot = -192.330734290611 | etot = -147.283777297977
-23600  ekin = 22.2174174089729 |  erot = 21.6907692005364 | edyn = 43.9081866095093 | ebond = 5.71992922667364 | eexcv = 0 | estk = -134.594158315681 | ehbond = -43.8531512984169 | exstk = -23.4094555975917 | ecoaxstk = 0 | edh = 5.16233762359381 | epot = -190.974498361422 | etot = -147.066311751913
-23700  ekin = 21.5130801556258 |  erot = 22.7890784453329 | edyn = 44.3021586009587 | ebond = 7.19569537443129 | eexcv = 0 | estk = -136.053619865456 | ehbond = -40.6703863275812 | exstk = -22.3099291755533 | ecoaxstk = 0 | edh = 5.19577998595209 | epot = -186.642460008207 | etot = -142.340301407248
-23800  ekin = 24.0838074353001 |  erot = 23.012458557684 | edyn = 47.0962659929842 | ebond = 6.75364961535904 | eexcv = 0 | estk = -137.680020226311 | ehbond = -42.349980592429 | exstk = -24.5291526482837 | ecoaxstk = 0 | edh = 5.16620118359068 | epot = -192.639302668074 | etot = -145.54303667509
-23900  ekin = 21.6404354047692 |  erot = 19.9240846698348 | edyn = 41.5645200746041 | ebond = 7.34616631062612 | eexcv = 0 | estk = -135.309609329683 | ehbond = -40.7527541575475 | exstk = -22.6072556008478 | ecoaxstk = 0 | edh = 5.12324293418607 | epot = -186.200209843266 | etot = -144.635689768662
-24000  ekin = 24.7373005849929 |  erot = 21.4649926664062 | edyn = 46.202293251399 | ebond = 7.60016824774765 | eexcv = 0 | estk = -139.024342553119 | ehbond = -43.842546827283 | exstk = -22.6446067201284 | ecoaxstk = 0 | edh = 5.21995379497911 | epot = -192.691374057803 | etot = -146.489080806404
-24100  ekin = 23.4362076718856 |  erot = 24.4594349174265 | edyn = 47.895642589312 | ebond = 6.5263046590614 | eexcv = 0 | estk = -138.783509917231 | ehbond = -40.4243543510769 | exstk = -24.5524873529398 | ecoaxstk = 0 | edh = 5.25467507997877 | epot = -191.979371882207 | etot = -144.083729292895
-24200  ekin = 21.9626135298698 |  erot = 20.5747928905954 | edyn = 42.5374064204652 | ebond = 6.19852913463761 | eexcv = 0 | estk = -139.243628812165 | ehbond = -37.6719474535497 | exstk = -22.0774712008993 | ecoaxstk = 0 | edh = 5.21510041236909 | epot = -187.579417919607 | etot = -145.042011499142
-24300  ekin = 19.4290198594918 |  erot = 23.6645666786717 | edyn = 43.0935865381635 | ebond = 7.18608052551809 | eexcv = 0 | estk = -138.027594255453 | ehbond = -41.99193133673 | exstk = -23.2883829281405 | ecoaxstk = 0 | edh = 5.16326963377884 | epot = -190.958558361027 | etot = -147.864971822863
-24400  ekin = 24.2420948046148 |  erot = 23.4214551457677 | edyn = 47.6635499503825 | ebond = 6.60561872352589 | eexcv = 0 | estk = -137.686002712569 | ehbond = -39.6559713795784 | exstk = -24.8759780205551 | ecoaxstk = 0 | edh = 5.28903766608205 | epot = -190.323295723095 | etot = -142.659745772712
-24500  ekin = 24.9989062529021 |  erot = 22.9681517693649 | edyn = 47.967058022267 | ebond = 7.66093486427479 | eexcv = 4.43116581022707e-06 | estk = -135.571508607897 | ehbond = -43.1105412822855 | exstk = -23.5957544131452 | ecoaxstk = 0 | edh = 5.34712697447033 | epot = -189.269738033416 | etot = -141.302680011149
-24600  ekin = 23.9889987886238 |  erot = 23.3492750254697 | edyn = 47.3382738140935 | ebond = 5.78411613827687 | eexcv = 0 | estk = -136.520661662429 | ehbond = -43.1173957228728 | exstk = -23.8678525336577 | ecoaxstk = 0 | edh = 5.39476945766809 | epot = -192.327024323014 | etot = -144.988750508921
-24700  ekin = 23.3875245901915 |  erot = 22.1698338000896 | edyn = 45.5573583902812 | ebond = 8.10843115312365 | eexcv = 0 | estk = -135.835441461314 | ehbond = -39.3576457591769 | exstk = -24.9728392361893 | ecoaxstk = 0 | edh = 5.37886193939743 | epot = -186.678633364159 | etot = -141.121274973878
-24800  ekin = 21.6627633874531 |  erot = 22.97025338391 | edyn = 44.6330167713631 | ebond = 8.99656729802411 | eexcv = 0 | estk = -137.726563153271 | ehbond = -42.5197888982873 | exstk = -23.9871929091154 | ecoaxstk = 0 | edh = 5.29694697908242 | epot = -189.940030683567 | etot = -145.307013912204
-24900  ekin = 22.1837954150086 |  erot = 22.1967464450017 | edyn = 44.3805418600103 | ebond = 6.53243384219743 | eexcv = 0 | estk = -135.184153831373 | ehbond = -39.9913210669089 | exstk = -23.556925280676 | ecoaxstk = 0 | edh = 5.35376037707399 | epot = -186.846205959686 | etot = -142.465664099676
-25000  ekin = 25.3759603944219 |  erot = 23.2048345694807 | edyn = 48.5807949639026 | ebond = 7.57743652528946 | eexcv = 0 | estk = -135.942353192701 | ehbond = -44.2545581526922 | exstk = -23.2222917981072 | ecoaxstk = 0 | edh = 5.28546443073407 | epot = -190.556302187477 | etot = -141.975507223574
-25100  ekin = 24.8339939075771 |  erot = 23.1460671405321 | edyn = 47.9800610481092 | ebond = 7.83137793987028 | eexcv = 0 | estk = -132.575298479201 | ehbond = -46.9370996520019 | exstk = -24.7633387288584 | ecoaxstk = 0 | edh = 5.16984174641798 | epot = -191.274517173773 | etot = -143.294456125664
-25200  ekin = 23.9426479541052 |  erot = 22.9276100289922 | edyn = 46.8702579830975 | ebond = 6.68564687442615 | eexcv = 0 | estk = -135.994848432003 | ehbond = -42.1567371948625 | exstk = -23.207035884279 | ecoaxstk = 0 | edh = 5.11961960515775 | epot = -189.55335503156 | etot = -142.683097048463
-25300  ekin = 24.170731137225 |  erot = 22.2834834645209 | edyn = 46.4542146017459 | ebond = 6.97358049832053 | eexcv = 0 | estk = -135.533915956502 | ehbond = -42.6125172705359 | exstk = -23.4623835936561 | ecoaxstk = 0 | edh = 5.17663664566069 | epot = -189.458599676712 | etot = -143.004385074967
-25400  ekin = 23.1237684018934 |  erot = 19.653771309258 | edyn = 42.7775397111515 | ebond = 7.01207438082993 | eexcv = 0 | estk = -133.262005184014 | ehbond = -42.9615376730872 | exstk = -25.2308087868649 | ecoaxstk = 0 | edh = 5.11466959643896 | epot = -189.327607666697 | etot = -146.550067955545
-25500  ekin = 23.0113558958686 |  erot = 21.1420070814422 | edyn = 44.1533629773108 | ebond = 5.94730077093103 | eexcv = 0 | estk = -135.440791391026 | ehbond = -43.3969433423763 | exstk = -23.626822214619 | ecoaxstk = 0 | edh = 5.13242854116281 | epot = -191.384827635928 | etot = -147.231464658617
-25600  ekin = 24.182327062024 |  erot = 22.7240322692661 | edyn = 46.9063593312901 | ebond = 6.99177564883757 | eexcv = 0 | estk = -137.411265673801 | ehbond = -44.4568601115838 | exstk = -23.941105136353 | ecoaxstk = 0 | edh = 5.10508978179463 | epot = -193.712365491106 | etot = -146.806006159816
-25700  ekin = 22.5011264022985 |  erot = 22.104346727369 | edyn = 44.6054731296675 | ebond = 6.47247919141871 | eexcv = 0 | estk = -138.674836923732 | ehbond = -42.2464846410296 | exstk = -23.9285731168916 | ecoaxstk = 0 | edh = 5.23962195160621 | epot = -193.137793538628 | etot = -148.53232040896
-25800  ekin = 22.4909544484273 |  erot = 21.8067702956618 | edyn = 44.2977247440891 | ebond = 7.06772856589208 | eexcv = 0.00744452068610012 | estk = -138.348501211358 | ehbond = -43.6542593329448 | exstk = -24.6929493125551 | ecoaxstk = 0 | edh = 5.18469289081631 | epot = -194.435843879464 | etot = -150.138119135374
-25900  ekin = 21.0381634007728 |  erot = 20.7509147747984 | edyn = 41.7890781755713 | ebond = 6.82494401817011 | eexcv = 0 | estk = -136.693449762325 | ehbond = -42.0147798199457 | exstk = -24.7050946655769 | ecoaxstk = 0 | edh = 5.06678646281425 | epot = -191.521593766863 | etot = -149.732515591292
-26000  ekin = 24.0809270551388 |  erot = 22.5783395161491 | edyn = 46.6592665712879 | ebond = 7.51130518916492 | eexcv = 0.0561684355502919 | estk = -139.766480591391 | ehbond = -42.1279208987376 | exstk = -23.6744065196985 | ecoaxstk = 0 | edh = 5.12914218774556 | epot = -192.872192197366 | etot = -146.212925626078
-26100  ekin = 20.5835375820566 |  erot = 20.9084933679812 | edyn = 41.4920309500378 | ebond = 8.26299546837211 | eexcv = 0 | estk = -135.469577430809 | ehbond = -42.1058036330987 | exstk = -23.9461012059318 | ecoaxstk = 0 | edh = 5.14385086875129 | epot = -188.114635932716 | etot = -146.622604982678
-26200  ekin = 21.9119070680844 |  erot = 22.0387159984841 | edyn = 43.9506230665685 | ebond = 8.67185813171471 | eexcv = 0 | estk = -136.918746078087 | ehbond = -45.607552827707 | exstk = -23.8539086679369 | ecoaxstk = 0 | edh = 5.14413453902537 | epot = -192.564214902991 | etot = -148.613591836422
-26300  ekin = 20.8961799859149 |  erot = 22.1923413013151 | edyn = 43.08852128723 | ebond = 6.88661832684973 | eexcv = 0 | estk = -137.615656335271 | ehbond = -44.3388602778637 | exstk = -23.0032930563633 | ecoaxstk = 0 | edh = 5.18815895655066 | epot = -192.883032386098 | etot = -149.794511098868
-26400  ekin = 19.1465871959544 |  erot = 24.680218796953 | edyn = 43.8268059929074 | ebond = 6.70225792555734 | eexcv = 0.05460760921493 | estk = -136.072880772666 | ehbond = -44.1344256499932 | exstk = -23.5100679866827 | ecoaxstk = 0 | edh = 5.31668568696584 | epot = -191.643823187603 | etot = -147.817017194696
-26500  ekin = 26.2031451711004 |  erot = 22.8595782923474 | edyn = 49.0627234634478 | ebond = 6.58724407920368 | eexcv = 0 | estk = -135.539976492652 | ehbond = -46.1181497516893 | exstk = -24.6520746304679 | ecoaxstk = 0 | edh = 5.29635684310038 | epot = -194.426599952505 | etot = -145.363876489057
-26600  ekin = 22.382623423748 |  erot = 20.3679080632611 | edyn = 42.7505314870091 | ebond = 6.88026932893859 | eexcv = 0 | estk = -137.498517596448 | ehbond = -43.6065669442732 | exstk = -22.574781382444 | ecoaxstk = 0 | edh = 5.2890771845353 | epot = -191.510519409692 | etot = -148.759987922682
-26700  ekin = 21.9399097089695 |  erot = 22.1809241864747 | edyn = 44.1208338954442 | ebond = 7.29741581340784 | eexcv = 0 | estk = -136.429469995932 | ehbond = -46.9798842041278 | exstk = -23.5464031196719 | ecoaxstk = 0 | edh = 5.23943589501073 | epot = -194.418905611314 | etot = -150.298071715869
-26800  ekin = 20.7895665002507 |  erot = 22.6241656490752 | edyn = 43.4137321493259 | ebond = 6.70180954623662 | eexcv = 0 | estk = -135.553788023252 | ehbond = -42.0988981936931 | exstk = -22.7199718832081 | ecoaxstk = 0 | edh = 5.31836347409089 | epot = -188.352485079826 | etot = -144.9387529305
-26900  ekin = 20.9975461670185 |  erot = 22.4055783277884 | edyn = 43.4031244948068 | ebond = 8.10772425330561 | eexcv = 0 | estk = -139.730829343501 | ehbond = -41.2637184727351 | exstk = -23.4143579031033 | ecoaxstk = 0 | edh = 5.32795721689491 | epot = -190.973224249139 | etot = -147.570099754332
-27000  ekin = 20.3258116818301 |  erot = 20.7785418449704 | edyn = 41.1043535268005 | ebond = 7.0522675082243 | eexcv = 0 | estk = -135.815299681536 | ehbond = -43.6506950707392 | exstk = -24.7244120539753 | ecoaxstk = 0 | edh = 5.4161928632442 | epot = -191.721946434782 | etot = -150.617592907982
-27100  ekin = 23.0141402060073 |  erot = 19.6250618395827 | edyn = 42.63920204559 | ebond = 6.67036730303775 | eexcv = 0 | estk = -138.793801654084 | ehbond = -43.2589908571186 | exstk = -24.727125259185 | ecoaxstk = 0 | edh = 5.29825512013421 | epot = -194.811295347215 | etot = -152.172093301625
-27200  ekin = 21.4500420015313 |  erot = 21.3052276366539 | edyn = 42.7552696381852 | ebond = 6.22077045200035 | eexcv = 0 | estk = -134.538862702383 | ehbond = -44.0067839445286 | exstk = -24.5413146177505 | ecoaxstk = 0 | edh = 5.26002544528531 | epot = -191.606165367376 | etot = -148.850895729191
-27300  ekin = 20.773960145132 |  erot = 21.9707851488802 | edyn = 42.7447452940121 | ebond = 7.40549911334013 | eexcv = 0 | estk = -134.956312578581 | ehbond = -45.0353113335371 | exstk = -23.9263220837827 | ecoaxstk = 0 | edh = 5.07650908329963 | epot = -191.435937799261 | etot = -148.691192505249
-27400  ekin = 22.0091939786773 |  erot = 20.0733391776826 | edyn = 42.08253315636 | ebond = 6.46629943462771 | eexcv = 0 | estk = -134.44224549398 | ehbond = -44.2340346581848 | exstk = -23.3548476635002 | ecoaxstk = 0 | edh = 5.11594559934744 | epot = -190.44888278169 | etot = -148.36634962533
-27500  ekin = 23.3823244641308 |  erot = 22.8912440409039 | edyn = 46.2735685050347 | ebond = 6.66522365047573 | eexcv = 0 | estk = -136.368308687974 | ehbond = -45.1405967541401 | exstk = -24.3759214246389 | ecoaxstk = 0 | edh = 5.03380025484901 | epot = -194.185802961428 | etot = -147.912234456393
-27600  ekin = 21.902490053477 |  erot = 21.5847322279795 | edyn = 43.4872222814565 | ebond = 6.54526331029139 | eexcv = 0 | estk = -133.878481506582 | ehbond = -43.7177956807399 | exstk = -24.283609221107 | ecoaxstk = 0 | edh = 5.11446142584892 | epot = -190.220161672288 | etot = -146.732939390832
-27700  ekin = 22.9439582845876 |  erot = 20.4586170639317 | edyn = 43.4025753485192 | ebond = 7.69945450308 | eexcv = 0 | estk = -134.138999397121 | ehbond = -45.0741687979298 | exstk = -24.1736967605398 | ecoaxstk = 0 | edh = 5.10368737828071 | epot = -190.58372307423 | etot = -147.181147725711
-27800  ekin = 20.6654553382867 |  erot = 20.816158091479 | edyn = 41.4816134297657 | ebond = 7.21187400368157 | eexcv = 0 | estk = -135.563077331504 | ehbond = -42.1635388994269 | exstk = -24.0530758553012 | ecoaxstk = 0 | edh = 5.16766902058038 | epot = -189.40014906197 | etot = -147.918535632204
-27900  ekin = 21.6894947918077 |  erot = 21.3646836017637 | edyn = 43.0541783935714 | ebond = 8.17094052894746 | eexcv = 0 | estk = -137.191567380059 | ehbond = -45.0315834036648 | exstk = -25.0479828789497 | ecoaxstk = 0 | edh = 5.00763196884958 | epot = -194.092561164877 | etot = -151.038382771305
-28000  ekin = 22.8366225593221 |  erot = 22.8796670811207 | edyn = 45.7162896404429 | ebond = 6.09451968208261 | eexcv = 0 | estk = -134.459873901594 | ehbond = -44.8342704334123 | exstk = -24.5147393235328 | ecoaxstk = 0 | edh = 5.06640648785903 | epot = -192.647957488597 | etot = -146.931667848154
-28100  ekin = 22.5369732116822 |  erot = 22.2282457355116 | edyn = 44.7652189471938 | ebond = 6.46694285492942 | eexcv = 0 | estk = -135.333433670197 | ehbond = -45.4540958863298 | exstk = -21.4416359126403 | ecoaxstk = 0 | edh = 5.23841810430657 | epot = -190.523804509931 | etot = -145.758585562737
-28200  ekin = 21.8861527582032 |  erot = 21.0719820559496 | edyn = 42.9581348141528 | ebond = 7.046454011882 | eexcv = 0 | estk = -136.055369328327 | ehbond = -43.1496728588975 | exstk = -23.4833834469996 | ecoaxstk = 0 | edh = 5.2467555282149 | epot = -190.395216094127 | etot = -147.437081279974
-28300  ekin = 18.4151742217302 |  erot = 22.6200979241305 | edyn = 41.0352721458607 | ebond = 6.78866758639408 | eexcv = 0.0930849503581658 | estk = -135.370756855165 | ehbond = -40.2828270547743 | exstk = -23.7548755030271 | ecoaxstk = 0 | edh = 5.22298850611939 | epot = -187.303718370095 | etot = -146.268446224234
-28400  ekin = 23.33520541361 |  erot = 20.4083395974147 | edyn = 43.7435450110247 | ebond = 6.50684705425291 | eexcv = 0 | estk = -135.586128489044 | ehbond = -43.2235430620374 | exstk = -22.3292964443926 | ecoaxstk = 0 | edh = 5.19026691584346 | epot = -189.441854025377 | etot = -145.698309014353
-28500  ekin = 22.7526163037927 |  erot = 24.1377033440408 | edyn = 46.8903196478335 | ebond = 6.49517285451703 | eexcv = 0 | estk = -137.258018475303 | ehbond = -43.2538101367473 | exstk = -22.4720440730502 | ecoaxstk = 0 | edh = 5.14353903723266 | epot = -191.345160793351 | etot = -144.454841145517
-28600  ekin = 23.3087495664109 |  erot = 21.3445690186508 | edyn = 44.6533185850617 | ebond = 6.72701340933811 | eexcv = 0 | estk = -138.616155501828 | ehbond = -41.6764889119297 | exstk = -23.2372772521438 | ecoaxstk = 0 | edh = 5.16133544117191 | epot = -191.641572815391 | etot = -146.98825423033
-28700  ekin = 22.3934126144008 |  erot = 20.8728880501128 | edyn = 43.2663006645137 | ebond = 7.79886643968508 | eexcv = 0 | estk = -137.362273209586 | ehbond = -42.1852735379429 | exstk = -22.7121613945344 | ecoaxstk = 0 | edh = 5.16204405070501 | epot = -189.298797651674 | etot = -146.03249698716
-28800  ekin = 22.2189397621651 |  erot = 22.069775080543 | edyn = 44.288714842708 | ebond = 7.16697680509557 | eexcv = 0 | estk = -132.46219522437 | ehbond = -43.3057184287821 | exstk = -24.0692072707345 | ecoaxstk = 0 | edh = 5.19232115523242 | epot = -187.477822963559 | etot = -143.189108120851
-28900  ekin = 24.2001160326998 |  erot = 20.7146636971962 | edyn = 44.9147797298959 | ebond = 5.75179459342756 | eexcv = 0.122236866792943 | estk = -133.036771124604 | ehbond = -43.1547822963299 | exstk = -23.822406255828 | ecoaxstk = 0 | edh = 5.16851666867115 | epot = -188.97141154787 | etot = -144.056631817974
-29000  ekin = 23.7698816740621 |  erot = 24.9365627909311 | edyn = 48.7064444649932 | ebond = 7.93969851392284 | eexcv = 0 | estk = -135.35043847431 | ehbond = -45.2084801734745 | exstk = -23.5453699661713 | ecoaxstk = 0 | edh = 5.18170155744268 | epot = -190.98288854259 | etot = -142.276444077597
-29100  ekin = 24.0669385889305 |  erot = 21.8280066783463 | edyn = 45.8949452672768 | ebond = 5.75758983406685 | eexcv = 0 | estk = -136.449576372619 | ehbond = -43.151191375541 | exstk = -22.3853499518962 | ecoaxstk = 0 | edh = 5.20374205725592 | epot = -191.024785808734 | etot = -145.129840541457
-29200  ekin = 21.1736004573411 |  erot = 20.5730623116449 | edyn = 41.7466627689859 | ebond = 7.63718017680115 | eexcv = 0 | estk = -138.232739699596 | ehbond = -41.6084792117643 | exstk = -21.5363346427223 | ecoaxstk = 0 | edh = 5.17831926189415 | epot = -188.562054115387 | etot = -146.815391346401
-29300  ekin = 24.5659115018465 |  erot = 22.3270766417829 | edyn = 46.8929881436294 | ebond = 7.35961582398261 | eexcv = 0 | estk = -138.059789572402 | ehbond = -42.2859453239537 | exstk = -23.8153517266284 | ecoaxstk = 0 | edh = 5.19953776522789 | epot = -191.601933033774 | etot = -144.708944890145
-29400  ekin = 23.4213084994581 |  erot = 23.7551616050005 | edyn = 47.1764701044586 | ebond = 7.18441102605148 | eexcv = 0 | estk = -136.722905774352 | ehbond = -44.8201302692796 | exstk = -22.5864609303171 | ecoaxstk = 0 | edh = 5.12155709416694 | epot = -191.82352885373 | etot = -144.647058749272
-29500  ekin = 23.208916287312 |  erot = 21.5111184112014 | edyn = 44.7200346985134 | ebond = 8.1181315071301 | eexcv = 0 | estk = -136.79883357775 | ehbond = -43.6398383596653 | exstk = -23.3352406504876 | ecoaxstk = 0 | edh = 5.12098101850227 | epot = -190.534800062271 | etot = -145.814765363757
-29600  ekin = 21.7720844441439 |  erot = 22.816981610326 | edyn = 44.5890660544699 | ebond = 6.48812883549652 | eexcv = 0 | estk = -135.707537452631 | ehbond = -41.8715155301808 | exstk = -24.6812791755299 | ecoaxstk = 0 | edh = 5.13229583499406 | epot = -190.639907487851 | etot = -146.050841433381
-29700  ekin = 20.6661103678436 |  erot = 19.3678371332555 | edyn = 40.0339475010991 | ebond = 6.63198520188988 | eexcv = 0 | estk = -134.455785040354 | ehbond = -44.9212482990141 | exstk = -22.0706054273755 | ecoaxstk = 0 | edh = 5.25375302353336 | epot = -189.561900541321 | etot = -149.527953040222
-29800  ekin = 23.2925846796665 |  erot = 21.4394113702757 | edyn = 44.7319960499422 | ebond = 5.82178451065409 | eexcv = 0.00779495859753626 | estk = -135.459568487137 | ehbond = -41.4392919550875 | exstk = -24.5811726657097 | ecoaxstk = 0 | edh = 5.20356537580501 | epot = -190.446888262878 | etot = -145.714892212936
-29900  ekin = 23.6509442176902 |  erot = 22.6073857533488 | edyn = 46.258329971039 | ebond = 6.57764858661684 | eexcv = 0 | estk = -135.542056943136 | ehbond = -41.7833225744187 | exstk = -23.2137429605425 | ecoaxstk = 0 | edh = 5.3414158512993 | epot = -188.620058040181 | etot = -142.361728069142
-30000  ekin = 23.9710254366078 |  erot = 23.9940492413106 | edyn = 47.9650746779184 | ebond = 7.61046108088424 | eexcv = 0.0216873415627063 | estk = -136.784825761519 | ehbond = -41.2348649148357 | exstk = -23.1175804681125 | ecoaxstk = 0 | edh = 5.37641217638839 | epot = -188.128710545632 | etot = -140.163635867713
-30100  ekin = 21.6672850841387 |  erot = 20.1305010672126 | edyn = 41.7977861513513 | ebond = 8.45997731410968 | eexcv = 0 | estk = -134.79207733452 | ehbond = -42.2511607920597 | exstk = -22.8051329782936 | ecoaxstk = 0 | edh = 5.30787167193672 | epot = -186.080522118827 | etot = -144.282735967476
-30200  ekin = 25.4348247514622 |  erot = 21.8787479224658 | edyn = 47.313572673928 | ebond = 7.08209734566974 | eexcv = 0 | estk = -135.175520608035 | ehbond = -45.432493536446 | exstk = -22.4640789663346 | ecoaxstk = 0 | edh = 5.25314617049229 | epot = -190.736849594653 | etot = -143.423276920725
-30300  ekin = 25.5581620908353 |  erot = 21.8366060968347 | edyn = 47.39476818767 | ebond = 6.75215719425363 | eexcv = 0 | estk = -136.977183043056 | ehbond = -46.2926662645874 | exstk = -23.2008348729608 | ecoaxstk = 0 | edh = 5.18516267029969 | epot = -194.533364316051 | etot = -147.138596128381
-30400  ekin = 25.0093100164089 |  erot = 22.1755167396315 | edyn = 47.1848267560404 | ebond = 6.50453343490618 | eexcv = 0.00737249507058936 | estk = -135.75731466333 | ehbond = -42.9420082340713 | exstk = -25.1672678727028 | ecoaxstk = 0 | edh = 5.16343307188543 | epot = -192.191251768242 | etot = -145.006425012201
-30500  ekin = 25.2299645916519 |  erot = 19.4801212730499 | edyn = 44.7100858647018 | ebond = 6.31929070990068 | eexcv = 0 | estk = -136.30544593371 | ehbond = -42.3431857828431 | exstk = -23.8337306467115 | ecoaxstk = 0 | edh = 5.2423033871429 | epot = -190.920768266221 | etot = -146.210682401519
-30600  ekin = 21.1122137647721 |  erot = 24.3932089565627 | edyn = 45.5054227213348 | ebond = 6.12749524106235 | eexcv = 0 | estk = -135.343600605009 | ehbond = -42.2740147186789 | exstk = -22.7993261421949 | ecoaxstk = 0 | edh = 5.33658403836513 | epot = -188.952862186456 | etot = -143.447439465121
-30700  ekin = 25.5080978242674 |  erot = 22.9130829306144 | edyn = 48.4211807548818 | ebond = 7.23714133109122 | eexcv = 0 | estk = -138.561399179546 | ehbond = -40.8507212301448 | exstk = -23.7599366584872 | ecoaxstk = 0 | edh = 5.2701852085103 | epot = -190.664730528576 | etot = -142.243549773694
-30800  ekin = 20.574701700259 |  erot = 22.7359626498244 | edyn = 43.3106643500834 | ebond = 6.86331413341883 | eexcv = 0 | estk = -134.808367410803 | ehbond = -41.2473621635044 | exstk = -22.8518875664678 | ecoaxstk = 0 | edh = 5.27822505560887 | epot = -186.766077951747 | etot = -143.455413601664
-30900  ekin = 25.6588249833513 |  erot = 23.9599780648369 | edyn = 49.6188030481881 | ebond = 6.69014976933394 | eexcv = 0 | estk = -134.514461802956 | ehbond = -44.4683869213352 | exstk = -23.2644528173229 | ecoaxstk = 0 | edh = 5.26188316800723 | epot = -190.295268604273 | etot = -140.676465556085
-31000  ekin = 23.4700453978687 |  erot = 22.844341935341 | edyn = 46.3143873332097 | ebond = 6.36833583347079 | eexcv = 0 | estk = -134.134990271154 | ehbond = -42.8848035194904 | exstk = -22.787650698948 | ecoaxstk = 0 | edh = 5.20966291589567 | epot = -188.229445740226 | etot = -141.915058407017
-31100  ekin = 25.1303639515998 |  erot = 22.5248717639767 | edyn = 47.6552357155765 | ebond = 5.94515312947995 | eexcv = 0 | estk = -133.873519817555 | ehbond = -43.0553535064381 | exstk = -24.9451420746427 | ecoaxstk = 0 | edh = 5.17685659176627 | epot = -190.752005677389 | etot = -143.096769961813
-31200  ekin = 22.468262149533 |  erot = 22.848341503785 | edyn = 45.316603653318 | ebond = 7.13841054025103 | eexcv = 0 | estk = -135.172120189774 | ehbond = -41.3040089486235 | exstk = -24.853908623075 | ecoaxstk = 0 | edh = 5.25139447376967 | epot = -188.940232747452 | etot = -143.623629094134
-31300  ekin = 21.7174525811542 |  erot = 22.5281475083893 | edyn = 44.2456000895435 | ebond = 6.48119470749644 | eexcv = 0.0524233422294028 | estk = -136.265761265241 | ehbond = -43.4065867646693 | exstk = -23.2421653325384 | ecoaxstk = 0 | edh = 5.31370132208881 | epot = -191.067193990634 | etot = -146.82159390109
-31400  ekin = 23.2622912257387 |  erot = 23.9459909572761 | edyn = 47.2082821830148 | ebond = 6.23926146300298 | eexcv = 0.00831325247286066 | estk = -136.469056971529 | ehbond = -45.0212531846918 | exstk = -23.2501928421588 | ecoaxstk = 0 | edh = 5.26601595514641 | epot = -193.226912327758 | etot = -146.018630144743
-31500  ekin = 24.682156786324 |  erot = 22.8392296242517 | edyn = 47.5213864105757 | ebond = 6.84913987014202 | eexcv = 0 | estk = -135.834518432245 | ehbond = -44.8332757356515 | exstk = -22.7820123327854 | ecoaxstk = 0 | edh = 5.31956250888159 | epot = -191.281104121658 | etot = -143.759717711082
-31600  ekin = 24.2998951541417 |  erot = 22.8456743285199 | edyn = 47.1455694826616 | ebond = 7.21698607904653 | eexcv = 0 | estk = -136.221169058983 | ehbond = -45.3606736893475 | exstk = -22.6987341482034 | ecoaxstk = 0 | edh = 5.31001327673767 | epot = -191.753577540749 | etot = -144.608008058088
-31700  ekin = 21.7646519960743 |  erot = 21.6616268643426 | edyn = 43.4262788604169 | ebond = 6.41703373159837 | eexcv = 0 | estk = -133.898854350314 | ehbond = -42.5479572493068 | exstk = -23.5347545311692 | ecoaxstk = 0 | edh = 5.33125208773834 | epot = -188.233280311453 | etot = -144.807001451037
-31800  ekin = 20.8741969925497 |  erot = 21.5469137860199 | edyn = 42.4211107785696 | ebond = 7.57776239768537 | eexcv = 0 | estk = -135.118053166886 | ehbond = -44.7547750704486 | exstk = -24.3052720653587 | ecoaxstk = 0 | edh = 5.22234566820464 | epot = -191.377992236803 | etot = -148.956881458234
-31900  ekin = 22.7727646120239 |  erot = 24.0012682517057 | edyn = 46.7740328637296 | ebond = 7.45284245044417 | eexcv = 0 | estk = -137.92857936584 | ehbond = -44.8329439563503 | exstk = -24.1408950687161 | ecoaxstk = 0 | edh = 5.27266158249902 | epot = -194.176914357963 | etot = -147.402881494233
-32000  ekin = 22.6372230844221 |  erot = 23.1734450299064 | edyn = 45.8106681143285 | ebond = 7.01430010317362 | eexcv = 0 | estk = -138.886494594459 | ehbond = -45.9821167874141 | exstk = -23.4295148325918 | ecoaxstk = 0 | edh = 5.34298373175198 | epot = -195.94084237954 | etot = -150.130174265211
-32100  ekin = 22.326411962973 |  erot = 20.0049394619314 | edyn = 42.3313514249044 | ebond = 6.74941588722287 | eexcv = 0 | estk = -138.154714588565 | ehbond = -45.7670118107564 | exstk = -23.5629571262048 | ecoaxstk = 0 | edh = 5.31553031298354 | epot = -195.41973732532 | etot = -153.088385900415
-32200  ekin = 21.1438752436392 |  erot = 22.0868092815907 | edyn = 43.2306845252299 | ebond = 6.06656107204056 | eexcv = 0 | estk = -133.059081777054 | ehbond = -45.9825709730861 | exstk = -22.877720292423 | ecoaxstk = 0 | edh = 5.31038610705664 | epot = -190.542425863466 | etot = -147.311741338237
-32300  ekin = 24.5365123964213 |  erot = 21.3887743230276 | edyn = 45.9252867194489 | ebond = 6.50856382697176 | eexcv = 0 | estk = -135.638737127445 | ehbond = -45.0161144224505 | exstk = -22.9240493781237 | ecoaxstk = 0 | edh = 5.18867440783492 | epot = -191.881662693213 | etot = -145.956375973764
-32400  ekin = 22.202263854782 |  erot = 21.1673706761266 | edyn = 43.3696345309086 | ebond = 7.5663446601451 | eexcv = 0.0098282862852653 | estk = -140.169392219616 | ehbond = -42.7187004953064 | exstk = -23.5066873012818 | ecoaxstk = 0 | edh = 5.20849184435343 | epot = -193.61011522542 | etot = -150.240480694512
-32500  ekin = 24.9409447600097 |  erot = 21.8254171520019 | edyn = 46.7663619120116 | ebond = 7.48331459945924 | eexcv = 0 | estk = -140.114066832227 | ehbond = -45.0085915713664 | exstk = -23.5837046607488 | ecoaxstk = 0 | edh = 5.12769616093547 | epot = -196.095352303947 | etot = -149.328990391936
-32600  ekin = 21.1506359124235 |  erot = 21.6921659784841 | edyn = 42.8428018909076 | ebond = 6.97432216692772 | eexcv = 0 | estk = -133.559752654671 | ehbond = -43.6387179930968 | exstk = -23.6949267824523 | ecoaxstk = 0 | edh = 5.18499771218414 | epot = -188.734077551108 | etot = -145.891275660201
-32700  ekin = 22.2990274299283 |  erot = 20.694054933218 | edyn = 42.9930823631463 | ebond = 7.46945826345487 | eexcv = 0 | estk = -138.880505868951 | ehbond = -41.8367483801234 | exstk = -24.9793331744794 | ecoaxstk = 0 | edh = 5.1612745423225 | epot = -193.065854617776 | etot = -150.07277225463
-32800  ekin = 22.303493298979 |  erot = 21.0172118500425 | edyn = 43.3207051490215 | ebond = 7.04753803014234 | eexcv = 0 | estk = -138.524075079443 | ehbond = -45.2129843081576 | exstk = -23.0127520158021 | ecoaxstk = 0 | edh = 5.13854389260884 | epot = -194.563729480652 | etot = -151.24302433163
-32900  ekin = 21.0215262856794 |  erot = 23.398040945012 | edyn = 44.4195672306914 | ebond = 7.71355591983492 | eexcv = 0 | estk = -135.094030546071 | ehbond = -44.9737547872715 | exstk = -25.3285557641002 | ecoaxstk = 0 | edh = 5.1438041170109 | epot = -192.538981060597 | etot = -148.119413829906
-33000  ekin = 21.4879191036092 |  erot = 22.4428928253948 | edyn = 43.930811929004 | ebond = 6.45798316135063 | eexcv = 0 | estk = -135.289527305343 | ehbond = -44.2688035715274 | exstk = -24.584332235728 | ecoaxstk = 0 | edh = 5.13495388398571 | epot = -192.549726067262 | etot = -148.618914138258
-33100  ekin = 23.0146504030115 |  erot = 19.8299132553549 | edyn = 42.8445636583665 | ebond = 6.08361650089233 | eexcv = 0.045177978249725 | estk = -138.491682436445 | ehbond = -44.2782993578815 | exstk = -24.6096526759503 | ecoaxstk = 0 | edh = 5.22476815916063 | epot = -196.026071831974 | etot = -153.181508173608
-33200  ekin = 20.34929883892 |  erot = 19.9465406465285 | edyn = 40.2958394854485 | ebond = 6.42535465120624 | eexcv = 0.0252867061349685 | estk = -136.097586459816 | ehbond = -46.6988136306744 | exstk = -23.545652486599 | ecoaxstk = 0 | edh = 5.22300990970395 | epot = -194.668401310044 | etot = -154.372561824596
-33300  ekin = 21.8264829166948 |  erot = 21.9375908728669 | edyn = 43.7640737895617 | ebond = 8.21416104261403 | eexcv = 0 | estk = -137.213701056252 | ehbond = -45.4146247132588 | exstk = -25.0988861071373 | ecoaxstk = 0 | edh = 5.21967066996911 | epot = -194.293380164065 | etot = -150.529306374503
-33400  ekin = 23.2248871459272 |  erot = 20.5847769383531 | edyn = 43.8096640842803 | ebond = 5.84202550859153 | eexcv = 0 | estk = -136.530772654303 | ehbond = -44.2893871528399 | exstk = -24.0716393758494 | ecoaxstk = 0 | edh = 5.26114870596156 | epot = -193.788624968439 | etot = -149.978960884159
-33500  ekin = 19.814732779062 |  erot = 19.852380940741 | edyn = 39.6671137198029 | ebond = 7.80587480819539 | eexcv = 0 | estk = -134.107556347609 | ehbond = -48.0553978950102 | exstk = -22.5291070561679 | ecoaxstk = 0 | edh = 5.23155553369968 | epot = -191.654630956892 | etot = -151.987517237089
-33600  ekin = 19.6368626363341 |  erot = 20.8460411777644 | edyn = 40.4829038140985 | ebond = 7.34412533804612 | eexcv = 0 | estk = -134.487613731745 | ehbond = -45.432461421564 | exstk = -23.56308949726 | ecoaxstk = 0 | edh = 5.29383087842422 | epot = -190.845208434099 | etot = -150.36230462
-33700  ekin = 21.8825878109786 |  erot = 22.558720644947 | edyn = 44.4413084559256 | ebond = 6.00269425284311 | eexcv = 0 | estk = -133.658295076064 | ehbond = -46.4034208895893 | exstk = -23.1732121100003 | ecoaxstk = 0 | edh = 5.27730932973237 | epot = -191.954924493078 | etot = -147.513616037152
-33800  ekin = 21.5137759896864 |  erot = 22.9773484166847 | edyn = 44.4911244063711 | ebond = 6.21241698679037 | eexcv = 0 | estk = -132.296883585667 | ehbond = -44.4835092650016 | exstk = -23.4994839549564 | ecoaxstk = 0 | edh = 5.27585323120707 | epot = -188.791606587628 | etot = -144.300482181256
-33900  ekin = 24.8548360618552 |  erot = 23.2850609755891 | edyn = 48.1398970374443 | ebond = 6.80567267015461 | eexcv = 0 | estk = -133.348642800644 | ehbond = -45.9415792711721 | exstk = -24.3531500710825 | ecoaxstk = 0 | edh = 5.14526219979133 | epot = -191.692437272953 | etot = -143.552540235508
-34000  ekin = 22.7721560719083 |  erot = 22.2170389603847 | edyn = 44.989195032293 | ebond = 6.37953259178876 | eexcv = 0 | estk = -131.410007686892 | ehbond = -48.0039485853193 | exstk = -22.3530680004122 | ecoaxstk = 0 | edh = 5.1099658391689 | epot = -190.277525841666 | etot = -145.288330809373
-34100  ekin = 23.1163289600649 |  erot = 23.5980203916847 | edyn = 46.7143493517496 | ebond = 7.99365056752718 | eexcv = 0.163260353719241 | estk = -135.102290686034 | ehbond = -48.0822167423583 | exstk = -22.689253249869 | ecoaxstk = 0 | edh = 5.09036616101704 | epot = -192.626483595998 | etot = -145.912134244249
-34200  ekin = 21.721107375363 |  erot = 21.7502648057214 | edyn = 43.4713721810843 | ebond = 8.02633344399945 | eexcv = 0 | estk = -137.244435632174 | ehbond = -45.1468520490075 | exstk = -21.9695747976825 | ecoaxstk = 0 | edh = 5.14943450463714 | epot = -191.185094530227 | etot = -147.713722349143
-34300  ekin = 22.7826426278644 |  erot = 24.4474467832994 | edyn = 47.2300894111637 | ebond = 6.08012614570063 | eexcv = 0 | estk = -133.989595054174 | ehbond = -45.963751531361 | exstk = -24.0091033599356 | ecoaxstk = 0 | edh = 5.09626061744044 | epot = -192.786063182329 | etot = -145.555973771165
-34400  ekin = 23.6431488125469 |  erot = 21.3491508497893 | edyn = 44.9922996623361 | ebond = 7.010027172891 | eexcv = 0 | estk = -137.934927909099 | ehbond = -45.0071177618452 | exstk = -23.3683764690578 | ecoaxstk = 0 | edh = 5.16566135707747 | epot = -194.134733610034 | etot = -149.142433947698
-34500  ekin = 24.2396436591518 |  erot = 20.9902891050203 | edyn = 45.2299327641721 | ebond = 9.72451807364873 | eexcv = 0 | estk = -138.491477686898 | ehbond = -48.5472568354868 | exstk = -24.195704981316 | ecoaxstk = 0 | edh = 5.04975599243042 | epot = -196.460165437621 | etot = -151.230232673449
-34600  ekin = 20.9919523730938 |  erot = 20.5118287015921 | edyn = 41.5037810746859 | ebond = 7.50094549988953 | eexcv = 0 | estk = -135.322279285745 | ehbond = -46.8198239453825 | exstk = -23.3948223012953 | ecoaxstk = 0 | edh = 5.06185405982437 | epot = -192.974125972709 | etot = -151.470344898024
-34700  ekin = 20.6325867478513 |  erot = 23.0794134248426 | edyn = 43.7120001726939 | ebond = 7.33896368961532 | eexcv = 0 | estk = -137.01958459437 | ehbond = -48.4484293032032 | exstk = -24.5185683753623 | ecoaxstk = 0 | edh = 5.0353962900956 | epot = -197.612222293224 | etot = -153.90022212053
-34800  ekin = 20.8840701892875 |  erot = 21.9407587167561 | edyn = 42.8248289060436 | ebond = 7.012089764151 | eexcv = 0.0194410866002528 | estk = -137.777234170321 | ehbond = -47.466592518639 | exstk = -23.1794058730512 | ecoaxstk = 0 | edh = 5.04864875461282 | epot = -196.343052956647 | etot = -153.518224050604
-34900  ekin = 20.2197293075483 |  erot = 21.8117065395689 | edyn = 42.0314358471172 | ebond = 5.95229077286256 | eexcv = 0.0245456454572813 | estk = -138.123451497491 | ehbond = -44.2420609274227 | exstk = -24.3991203641262 | ecoaxstk = 0 | edh = 5.07427668705607 | epot = -195.713519683664 | etot = -153.682083836546
-35000  ekin = 22.7731067205939 |  erot = 22.2993543612334 | edyn = 45.0724610818273 | ebond = 6.27607188319169 | eexcv = 0.268613675826617 | estk = -134.584718583641 | ehbond = -48.1721087454811 | exstk = -23.2101681621768 | ecoaxstk = 0 | edh = 4.96756151800747 | epot = -194.454748414273 | etot = -149.382287332445
-35100  ekin = 23.6787910285154 |  erot = 20.6749457151443 | edyn = 44.3537367436597 | ebond = 7.24785673050506 | eexcv = 0.0609799749069605 | estk = -133.405951009876 | ehbond = -48.2309854887611 | exstk = -22.8389775917642 | ecoaxstk = 0 | edh = 5.01677415510415 | epot = -192.150303229885 | etot = -147.796566486226
-35200  ekin = 20.7009505535029 |  erot = 22.0364688339525 | edyn = 42.7374193874554 | ebond = 6.52704325481683 | eexcv = 0 | estk = -136.529540007303 | ehbond = -43.5164329596428 | exstk = -23.4950842514377 | ecoaxstk = 0 | edh = 4.98357888689341 | epot = -192.030435076673 | etot = -149.293015689218
-35300  ekin = 23.4337989910006 |  erot = 22.018521948728 | edyn = 45.4523209397285 | ebond = 7.22233124362654 | eexcv = 0.0420470950369197 | estk = -133.229862318648 | ehbond = -48.6465840403001 | exstk = -22.7010713211608 | ecoaxstk = 0 | edh = 5.09566757527366 | epot = -192.217471766172 | etot = -146.765150826443
-35400  ekin = 22.3971984484678 |  erot = 21.4156292693215 | edyn = 43.8128277177893 | ebond = 7.18368552264062 | eexcv = 0 | estk = -133.509686131082 | ehbond = -49.5000807202382 | exstk = -23.3381136896259 | ecoaxstk = 0 | edh = 5.13820837115401 | epot = -194.025986647151 | etot = -150.213158929362
-35500  ekin = 21.2303349337379 |  erot = 23.1107514500159 | edyn = 44.3410863837539 | ebond = 5.92724169580903 | eexcv = 0 | estk = -132.846616780117 | ehbond = -47.9566502371366 | exstk = -24.4033547699241 | ecoaxstk = 0 | edh = 5.12787404699891 | epot = -194.15150604437 | etot = -149.810419660616
-35600  ekin = 22.1038923929156 |  erot = 24.987291762236 | edyn = 47.0911841551516 | ebond = 7.25701600019843 | eexcv = 0 | estk = -133.784118220731 | ehbond = -49.1569106870062 | exstk = -24.2163226779361 | ecoaxstk = 0 | edh = 5.10692606960958 | epot = -194.793409515865 | etot = -147.702225360714
-35700  ekin = 21.5815162306059 |  erot = 24.0157046282764 | edyn = 45.5972208588822 | ebond = 7.42322639612406 | eexcv = 0 | estk = -134.788756735491 | ehbond = -49.8715830597335 | exstk = -22.7690857171629 | ecoaxstk = 0 | edh = 5.18634627293316 | epot = -194.81985284333 | etot = -149.222631984448
-35800  ekin = 23.794414322048 |  erot = 20.8282749384932 | edyn = 44.6226892605412 | ebond = 8.05440655946129 | eexcv = 0.125745991492469 | estk = -135.418506938487 | ehbond = -49.3537359074417 | exstk = -23.3473823870925 | ecoaxstk = 0 | edh = 5.25218524790755 | epot = -194.68728743416 | etot = -150.064598173619
-35900  ekin = 23.7435415345699 |  erot = 21.1345501565217 | edyn = 44.8780916910916 | ebond = 6.76340963927542 | eexcv = 0 | estk = -137.569816498409 | ehbond = -46.8397638675671 | exstk = -23.0512843757183 | ecoaxstk = 0 | edh = 5.17321942453556 | epot = -195.524235677884 | etot = -150.646143986792
-36000  ekin = 23.5333351292695 |  erot = 21.3808432077032 | edyn = 44.9141783369728 | ebond = 7.18344515014633 | eexcv = 6.02653630822124e-05 | estk = -138.393998423989 | ehbond = -44.9326400693136 | exstk = -24.6366965339048 | ecoaxstk = 0 | edh = 5.11715705473173 | epot = -195.662672556966 | etot = -150.748494219994
-36100  ekin = 21.9415504480772 |  erot = 23.244151853764 | edyn = 45.1857023018412 | ebond = 6.96083109551746 | eexcv = 0 | estk = -135.683549098044 | ehbond = -47.3631284193832 | exstk = -24.3942177359452 | ecoaxstk = 0 | edh = 5.15195295610645 | epot = -195.328111201749 | etot = -150.142408899907
-36200  ekin = 19.2081091047235 |  erot = 20.9280090709419 | edyn = 40.1361181756653 | ebond = 6.30281979487059 | eexcv = 0 | estk = -135.59093265746 | ehbond = -46.7961076122403 | exstk = -24.2660803450577 | ecoaxstk = 0 | edh = 5.08477248422334 | epot = -195.265528335664 | etot = -155.129410159999
-36300  ekin = 18.8484250943531 |  erot = 21.6898683601827 | edyn = 40.5382934545358 | ebond = 5.03120891027747 | eexcv = 0.022973081341909 | estk = -135.7893457227 | ehbond = -51.1489606995125 | exstk = -23.253656249326 | ecoaxstk = 0 | edh = 5.04317384471008 | epot = -200.094606835209 | etot = -159.556313380674
-36400  ekin = 20.0843313374103 |  erot = 20.3804361167976 | edyn = 40.464767454208 | ebond = 6.34972165584166 | eexcv = 0 | estk = -136.98406178907 | ehbond = -46.6702551390179 | exstk = -25.1460022693587 | ecoaxstk = 0 | edh = 4.96948928818366 | epot = -197.481108253421 | etot = -157.016340799213
-36500  ekin = 19.4236944314698 |  erot = 20.9513401180577 | edyn = 40.3750345495275 | ebond = 7.42994715096845 | eexcv = 0 | estk = -135.063660364913 | ehbond = -49.690120013619 | exstk = -24.632909539441 | ecoaxstk = 0 | edh = 5.06346038671675 | epot = -196.893282380288 | etot = -156.518247830761
-36600  ekin = 19.7126886432087 |  erot = 21.0589708171735 | edyn = 40.7716594603822 | ebond = 5.8239546134737 | eexcv = 0 | estk = -137.191389707924 | ehbond = -48.6198568194116 | exstk = -25.1629004284225 | ecoaxstk = 0 | edh = 5.10819274655439 | epot = -200.04199959573 | etot = -159.270340135348
-36700  ekin = 21.2995336057015 |  erot = 21.5401275570376 | edyn = 42.8396611627391 | ebond = 7.01745794301249 | eexcv = 0 | estk = -138.559307781301 | ehbond = -46.768068611718 | exstk = -24.1772338584126 | ecoaxstk = 0 | edh = 5.15741841508941 | epot = -197.32973389333 | etot = -154.490072730591
-36800  ekin = 21.4668928861993 |  erot = 20.0290443361354 | edyn = 41.4959372223347 | ebond = 6.38751262153036 | eexcv = 0 | estk = -137.187337647333 | ehbond = -49.1599419233843 | exstk = -23.4660474732407 | ecoaxstk = 0 | edh = 5.17005963625692 | epot = -198.25575478617 | etot = -156.759817563835
-36900  ekin = 22.6055338112078 |  erot = 22.6778281855293 | edyn = 45.2833619967372 | ebond = 7.44729640780553 | eexcv = 0 | estk = -137.09820139331 | ehbond = -49.9288518857775 | exstk = -22.8940083433179 | ecoaxstk = 0 | edh = 5.12650343678522 | epot = -197.347261777814 | etot = -152.063899781077
-37000  ekin = 23.885558678511 |  erot = 23.2355348784341 | edyn = 47.1210935569451 | ebond = 7.25294323023012 | eexcv = 0 | estk = -137.937258771079 | ehbond = -46.1055033320162 | exstk = -24.0230948137795 | ecoaxstk = 0 | edh = 4.96333838028091 | epot = -195.849575306364 | etot = -148.728481749419
-37100  ekin = 22.1658793739394 |  erot = 23.0116543211968 | edyn = 45.1775336951362 | ebond = 7.33447597880638 | eexcv = 0 | estk = -137.866623896298 | ehbond = -46.2056522166756 | exstk = -22.7893398534854 | ecoaxstk = 0 | edh = 5.08334365765842 | epot = -194.443796329994 | etot = -149.266262634858
-37200  ekin = 21.8558327322053 |  erot = 21.4942503004809 | edyn = 43.3500830326862 | ebond = 7.26693979971764 | eexcv = 0 | estk = -136.201529778523 | ehbond = -47.5277686622024 | exstk = -23.5059139262489 | ecoaxstk = 0 | edh = 5.01768394386614 | epot = -194.950588623391 | etot = -151.600505590705
-37300  ekin = 22.5097494791016 |  erot = 21.819263192203 | edyn = 44.3290126713046 | ebond = 7.28752004417969 | eexcv = 0 | estk = -134.511888308392 | ehbond = -50.6826877776225 | exstk = -22.6044005347793 | ecoaxstk = 0 | edh = 5.03961461861344 | epot = -195.471841958 | etot = -151.142829286696
-37400  ekin = 23.4448497856559 |  erot = 20.4011481404105 | edyn = 43.8459979260665 | ebond = 6.74569798500481 | eexcv = 0 | estk = -135.018929582545 | ehbond = -50.4444455502061 | exstk = -23.8303953740064 | ecoaxstk = 0 | edh = 5.01329586233511 | epot = -197.534776659417 | etot = -153.688778733351
-37500  ekin = 20.8544997636407 |  erot = 19.9253798913673 | edyn = 40.779879655008 | ebond = 5.38478183494253 | eexcv = 0.237784689336961 | estk = -137.580113470575 | ehbond = -46.480080976814 | exstk = -22.356010949379 | ecoaxstk = 0 | edh = 5.12751765070974 | epot = -195.666121221778 | etot = -154.88624156677
-37600  ekin = 21.9840962946046 |  erot = 22.605900578424 | edyn = 44.5899968730286 | ebond = 6.96721618314038 | eexcv = 0 | estk = -138.009691772754 | ehbond = -45.2356762070946 | exstk = -22.6891998432125 | ecoaxstk = 0 | edh = 5.12534192266866 | epot = -193.842009717252 | etot = -149.252012844223
-37700  ekin = 19.4336999561998 |  erot = 24.613633369748 | edyn = 44.0473333259478 | ebond = 7.97516425720753 | eexcv = 0 | estk = -138.539098698045 | ehbond = -46.0186136781391 | exstk = -22.1108808398137 | ecoaxstk = 0 | edh = 5.12658832596964 | epot = -193.566840632821 | etot = -149.519507306873
-37800  ekin = 20.3202353461192 |  erot = 22.4477343828918 | edyn = 42.7679697290109 | ebond = 6.87000434255585 | eexcv = 0 | estk = -136.656166795778 | ehbond = -48.6217833735756 | exstk = -21.8670104126363 | ecoaxstk = 0 | edh = 5.07330704129739 | epot = -195.201649198137 | etot = -152.433679469126
-37900  ekin = 20.8633151468482 |  erot = 22.989712695516 | edyn = 43.8530278423642 | ebond = 5.099190130382 | eexcv = 0 | estk = -140.982195296818 | ehbond = -45.1475918503944 | exstk = -23.5002741197239 | ecoaxstk = 0 | edh = 5.17020147701004 | epot = -199.360669659544 | etot = -155.50764181718
-38000  ekin = 19.2753567905937 |  erot = 20.3568369531807 | edyn = 39.6321937437744 | ebond = 6.80467839349371 | eexcv = 0 | estk = -137.490327286991 | ehbond = -48.7141150753238 | exstk = -23.2386523251145 | ecoaxstk = 0 | edh = 5.17374474786497 | epot = -197.46467154607 | etot = -157.832477802296
-38100  ekin = 22.6110870570702 |  erot = 21.2502640722845 | edyn = 43.8613511293546 | ebond = 5.77571099841853 | eexcv = 0 | estk = -140.556814162687 | ehbond = -48.1087816202266 | exstk = -21.8148155817608 | ecoaxstk = 0 | edh = 5.1466655271313 | epot = -199.558034839125 | etot = -155.69668370977
-38200  ekin = 20.1460451829059 |  erot = 21.1980616508988 | edyn = 41.3441068338046 | ebond = 7.35852401469511 | eexcv = 0 | estk = -136.512411880776 | ehbond = -46.7779076221635 | exstk = -22.060658486828 | ecoaxstk = 0 | edh = 5.18205727743837 | epot = -192.810396697634 | etot = -151.466289863829
-38300  ekin = 23.1744318508834 |  erot = 22.3508936024265 | edyn = 45.5253254533099 | ebond = 6.08172642678808 | eexcv = 4.95322367444523e-05 | estk = -134.495368241162 | ehbond = -49.4493132832588 | exstk = -23.7269843191169 | ecoaxstk = 0 | edh = 5.22465237088208 | epot = -196.365237513631 | etot = -150.839912060321
-38400  ekin = 23.0537756112497 |  erot = 22.1975227033256 | edyn = 45.2512983145754 | ebond = 6.49968281143274 | eexcv = 0 | estk = -138.082292841813 | ehbond = -48.1240953135288 | exstk = -23.1378274938221 | ecoaxstk = 0 | edh = 5.17265474009045 | epot = -197.671878097641 | etot = -152.420579783066
-38500  ekin = 22.2097701419815 |  erot = 22.0804285812069 | edyn = 44.2901987231884 | ebond = 4.71652465556413 | eexcv = 0 | estk = -135.536411946291 | ehbond = -48.5290215833051 | exstk = -23.3200710640505 | ecoaxstk = 0 | edh = 5.05025722054157 | epot = -197.618722717541 | etot = -153.328523994352
-38600  ekin = 23.9916412228718 |  erot = 20.3616285288417 | edyn = 44.3532697517135 | ebond = 5.53683518536638 | eexcv = 0 | estk = -136.985995616808 | ehbond = -46.6429404999392 | exstk = -23.6992992691112 | ecoaxstk = 0 | edh = 5.04191916913796 | epot = -196.749481031354 | etot = -152.39621127964
-38700  ekin = 20.7854421377519 |  erot = 21.8710935479058 | edyn = 42.6565356856577 | ebond = 6.79718199558655 | eexcv = 0 | estk = -137.240613305513 | ehbond = -50.2705568835716 | exstk = -21.8617815298401 | ecoaxstk = 0 | edh = 5.04737924897759 | epot = -197.528390474361 | etot = -154.871854788703
-38800  ekin = 22.0995925589915 |  erot = 23.5536837335886 | edyn = 45.6532762925801 | ebond = 7.54964089328799 | eexcv = 0 | estk = -140.473211646924 | ehbond = -49.5524491071991 | exstk = -22.8985401255997 | ecoaxstk = 0 | edh = 5.14893796676729 | epot = -200.225622019668 | etot = -154.572345727088
-38900  ekin = 23.3724761072616 |  erot = 22.5613505079587 | edyn = 45.9338266152203 | ebond = 6.95853489852373 | eexcv = 0 | estk = -139.45328367639 | ehbond = -45.5221086281444 | exstk = -23.620034652395 | ecoaxstk = 0 | edh = 5.14459325562991 | epot = -196.492298802776 | etot = -150.558472187556
-39000  ekin = 23.1989769477783 |  erot = 22.0562094188599 | edyn = 45.2551863666381 | ebond = 7.31993662515746 | eexcv = 0 | estk = -136.969042804648 | ehbond = -46.8110875181294 | exstk = -24.4981044452702 | ecoaxstk = 0 | edh = 5.14291566659995 | epot = -195.81538247629 | etot = -150.560196109652
-39100  ekin = 21.4178641794351 |  erot = 24.2030124243431 | edyn = 45.6208766037782 | ebond = 6.15505479269167 | eexcv = 0 | estk = -138.575429296178 | ehbond = -45.9370622607546 | exstk = -23.9205789472237 | ecoaxstk = 0 | edh = 5.11987428809128 | epot = -197.158141423373 | etot = -151.537264819595
-39200  ekin = 19.7649521536696 |  erot = 23.5959661797999 | edyn = 43.3609183334694 | ebond = 6.96814599975445 | eexcv = 0.0743325333549271 | estk = -139.445569181716 | ehbond = -45.4640550942764 | exstk = -24.3042765920139 | ecoaxstk = 0 | edh = 5.10586908023053 | epot = -197.065553254666 | etot = -153.704634921197
-39300  ekin = 20.9745870887145 |  erot = 21.2227228583564 | edyn = 42.1973099470708 | ebond = 7.13057908337017 | eexcv = 0 | estk = -138.527411739264 | ehbond = -47.6397450978352 | exstk = -22.7183907457756 | ecoaxstk = 0 | edh = 5.0463026104176 | epot = -196.708665889087 | etot = -154.511355942016
-39400  ekin = 21.4973277930341 |  erot = 24.9335427426198 | edyn = 46.430870535654 | ebond = 6.39685812932267 | eexcv = 0 | estk = -138.006289430732 | ehbond = -49.8513538764002 | exstk = -23.6117434100074 | ecoaxstk = 0 | edh = 5.03658228614398 | epot = -200.035946301673 | etot = -153.605075766019
-39500  ekin = 22.5418611460974 |  erot = 23.26392649284 | edyn = 45.8057876389373 | ebond = 7.04342873948515 | eexcv = 0 | estk = -138.407449197419 | ehbond = -45.9381256864936 | exstk = -24.1724543911559 | ecoaxstk = 0 | edh = 5.07464416501193 | epot = -196.399956370571 | etot = -150.594168731634
-39600  ekin = 21.4925370500068 |  erot = 20.1160645692243 | edyn = 41.6086016192311 | ebond = 6.32527468433241 | eexcv = 0 | estk = -134.870806562751 | ehbond = -48.5510945173438 | exstk = -21.8889447784701 | ecoaxstk = 0 | edh = 5.02455131929118 | epot = -193.961019854942 | etot = -152.352418235711
-39700  ekin = 22.5210621339317 |  erot = 22.9634444275533 | edyn = 45.4845065614849 | ebond = 6.79243683595721 | eexcv = 0 | estk = -137.210360856575 | ehbond = -46.0949851517714 | exstk = -25.4446258873024 | ecoaxstk = 0 | edh = 5.00033277627782 | epot = -196.957202283414 | etot = -151.472695721929
-39800  ekin = 19.993619058768 |  erot = 22.5278445518701 | edyn = 42.5214636106381 | ebond = 7.55613579990028 | eexcv = 0 | estk = -134.423090036599 | ehbond = -45.8934579456779 | exstk = -24.1488411549194 | ecoaxstk = 0 | edh = 4.9863915891994 | epot = -191.922861748096 | etot = -149.401398137458
-39900  ekin = 23.3552882937308 |  erot = 20.8991579490517 | edyn = 44.2544462427825 | ebond = 6.8222964640731 | eexcv = 0 | estk = -137.320130076496 | ehbond = -43.8843112481665 | exstk = -23.2000142670366 | ecoaxstk = 0 | edh = 5.03068117999369 | epot = -192.551477947632 | etot = -148.29703170485
-40000  ekin = 20.9876581737483 |  erot = 25.0252532297992 | edyn = 46.0129114035475 | ebond = 7.49684764788841 | eexcv = 0.135032003191456 | estk = -136.697820573045 | ehbond = -45.0415172208058 | exstk = -23.8838270589477 | ecoaxstk = 0 | edh = 5.03606833460382 | epot = -192.955216867115 | etot = -146.942305463567
-40100  ekin = 22.4012099233391 |  erot = 22.0998637614737 | edyn = 44.5010736848128 | ebond = 8.20611659525245 | eexcv = 0 | estk = -138.144646087452 | ehbond = -47.7940293033715 | exstk = -23.1723529720882 | ecoaxstk = 0 | edh = 4.99979275692754 | epot = -195.905119010732 | etot = -151.404045325919
-40200  ekin = 23.8758426772781 |  erot = 21.8019317019929 | edyn = 45.677774379271 | ebond = 6.67427437434503 | eexcv = 0 | estk = -135.563963424126 | ehbond = -45.0869108770375 | exstk = -22.134459672854 | ecoaxstk = 0 | edh = 5.03813031093014 | epot = -191.072929288742 | etot = -145.395154909471
-40300  ekin = 23.7247951587598 |  erot = 23.0138751964274 | edyn = 46.7386703551871 | ebond = 6.56183675800557 | eexcv = 0 | estk = -136.970538498498 | ehbond = -46.9449423629655 | exstk = -23.6882980876864 | ecoaxstk = 0 | edh = 5.0383122167396 | epot = -196.003629974405 | etot = -149.264959619217
-40400  ekin = 22.3424133431591 |  erot = 20.5987696200699 | edyn = 42.941182963229 | ebond = 7.51127928675851 | eexcv = 0 | estk = -138.612239964843 | ehbond = -47.6935086593009 | exstk = -24.914095979929 | ecoaxstk = 0 | edh = 5.06830380933804 | epot = -198.640261507976 | etot = -155.699078544747
-40500  ekin = 21.3472106686146 |  erot = 21.648474725945 | edyn = 42.9956853945596 | ebond = 5.28672918112479 | eexcv = 0 | estk = -131.202441515902 | ehbond = -48.1784257269249 | exstk = -24.1024061762464 | ecoaxstk = 0 | edh = 5.01487817923367 | epot = -193.181666058714 | etot = -150.185980664155
-40600  ekin = 23.9720491299079 |  erot = 19.4534871423927 | edyn = 43.4255362723007 | ebond = 6.98825730567422 | eexcv = 0 | estk = -136.479086486867 | ehbond = -47.4112535936305 | exstk = -22.5579611870924 | ecoaxstk = 0 | edh = 5.00553726137289 | epot = -194.454506700543 | etot = -151.028970428242
-40700  ekin = 23.4011181730612 |  erot = 24.209088315448 | edyn = 47.6102064885093 | ebond = 5.73030159876532 | eexcv = 0 | estk = -135.794765330582 | ehbond = -48.3127308188024 | exstk = -22.9211890122454 | ecoaxstk = 0 | edh = 5.01117910368662 | epot = -196.287204459178 | etot = -148.676997970669
-40800  ekin = 23.5766213117339 |  erot = 21.8542060395306 | edyn = 45.4308273512645 | ebond = 7.22480723708082 | eexcv = 0 | estk = -137.655647204333 | ehbond = -49.8667848496757 | exstk = -22.0502207255847 | ecoaxstk = 0 | edh = 5.03397631522901 | epot = -197.313869227284 | etot = -151.883041876019
-40900  ekin = 20.6466961732426 |  erot = 23.0906288859096 | edyn = 43.7373250591522 | ebond = 6.46967586918092 | eexcv = 0 | estk = -137.074898653928 | ehbond = -46.2503041649123 | exstk = -22.5103478933218 | ecoaxstk = 0 | edh = 5.07429763480534 | epot = -194.291577208176 | etot = -150.554252149024
-41000  ekin = 23.8542038280982 |  erot = 20.4404627145268 | edyn = 44.2946665426251 | ebond = 6.59174880630727 | eexcv = 0.00277966252961756 | estk = -138.940752958845 | ehbond = -48.6344307438443 | exstk = -23.663889324451 | ecoaxstk = 0 | edh = 5.07982924969206 | epot = -199.564715308611 | etot = -155.270048765986
-41100  ekin = 23.444461124775 |  erot = 20.8932704808898 | edyn = 44.3377316056647 | ebond = 6.93573154819729 | eexcv = 0 | estk = -140.070291952969 | ehbond = -47.662225871603 | exstk = -22.7065833544162 | ecoaxstk = 0 | edh = 5.05862103922371 | epot = -198.444748591568 | etot = -154.107016985903
-41200  ekin = 19.3630969049478 |  erot = 23.5950292887703 | edyn = 42.958126193718 | ebond = 6.26399003911985 | eexcv = 0 | estk = -137.592036464031 | ehbond = -47.6708864737144 | exstk = -21.8172277237619 | ecoaxstk = 0 | edh = 5.08476356590449 | epot = -195.731397056483 | etot = -152.773270862765
-41300  ekin = 19.4110792744589 |  erot = 22.2691249732424 | edyn = 41.6802042477013 | ebond = 5.44793823310609 | eexcv = 0 | estk = -138.430438673312 | ehbond = -45.0028557196407 | exstk = -21.767428462243 | ecoaxstk = 0 | edh = 5.10456190484846 | epot = -194.648222717241 | etot = -152.96801846954
-41400  ekin = 22.9091018806905 |  erot = 20.073221229571 | edyn = 42.9823231102615 | ebond = 5.94539129437625 | eexcv = 0 | estk = -140.228106998595 | ehbond = -47.0221198200088 | exstk = -21.7574095818172 | ecoaxstk = 0 | edh = 5.0966135195405 | epot = -197.965631586505 | etot = -154.983308476243
-41500  ekin = 22.0810596946091 |  erot = 20.4687528974966 | edyn = 42.5498125921057 | ebond = 5.42974593238052 | eexcv = 0.218904936367483 | estk = -137.483558635587 | ehbond = -47.8085280602818 | exstk = -22.4363980267774 | ecoaxstk = 0 | edh = 5.08996192875292 | epot = -196.989871925145 | etot = -154.440059333039
-41600  ekin = 22.0499091111749 |  erot = 23.5441588061673 | edyn = 45.5940679173422 | ebond = 7.66612086133271 | eexcv = 0 | estk = -136.671871561719 | ehbond = -46.6086594654543 | exstk = -23.1094661476328 | ecoaxstk = 0 | edh = 5.04013544201434 | epot = -193.683740871459 | etot = -148.089672954117
-41700  ekin = 23.3735957348577 |  erot = 21.8497628494247 | edyn = 45.2233585842824 | ebond = 8.34486797374172 | eexcv = 0.0115841784912907 | estk = -138.341768095209 | ehbond = -46.0409961623865 | exstk = -24.2574260366016 | ecoaxstk = 0 | edh = 5.03030294895064 | epot = -195.253435193013 | etot = -150.030076608731
-41800  ekin = 22.6041084476557 |  erot = 22.7809795558973 | edyn = 45.385088003553 | ebond = 7.17907048958695 | eexcv = 0 | estk = -135.6141273753 | ehbond = -46.3466039161092 | exstk = -24.3113272248331 | ecoaxstk = 0 | edh = 5.0353638808918 | epot = -194.057624145764 | etot = -148.672536142211
-41900  ekin = 20.8438753414156 |  erot = 21.992517623933 | edyn = 42.8363929653486 | ebond = 7.14691700552205 | eexcv = 0 | estk = -136.851361306711 | ehbond = -47.5631518286916 | exstk = -22.2115206173891 | ecoaxstk = 0 | edh = 5.0709504628531 | epot = -194.408166284417 | etot = -151.571773319068
-42000  ekin = 21.4415207302286 |  erot = 22.0244815684888 | edyn = 43.4660022987174 | ebond = 7.98496459847111 | eexcv = 0.135339161853745 | estk = -136.821830537503 | ehbond = -48.2931290942057 | exstk = -20.3251916303279 | ecoaxstk = 0 | edh = 5.03601515715362 | epot = -192.283832344558 | etot = -148.817830045841
-42100  ekin = 20.0088252311167 |  erot = 21.0247496693457 | edyn = 41.0335749004624 | ebond = 6.97331923942969 | eexcv = 0 | estk = -137.875020754678 | ehbond = -47.4578588563987 | exstk = -21.943614810865 | ecoaxstk = 0 | edh = 5.08684541758152 | epot = -195.216329764931 | etot = -154.182754864468
-42200  ekin = 21.8564486674663 |  erot = 21.4654047381976 | edyn = 43.3218534056639 | ebond = 7.84297755527852 | eexcv = 0 | estk = -138.93467226619 | ehbond = -48.904333861372 | exstk = -22.3714072832054 | ecoaxstk = 0 | edh = 5.10367889569588 | epot = -197.263756959793 | etot = -153.941903554129
-42300  ekin = 24.1783098377171 |  erot = 23.034942977072 | edyn = 47.213252814789 | ebond = 7.36909565049497 | eexcv = 0 | estk = -140.222386126465 | ehbond = -47.3032612190364 | exstk = -22.5989701275428 | ecoaxstk = 0 | edh = 5.10423574039004 | epot = -197.651286082159 | etot = -150.43803326737
-42400  ekin = 22.5727781947035 |  erot = 22.9743138450175 | edyn = 45.547092039721 | ebond = 6.25814961950312 | eexcv = 0 | estk = -136.670219787407 | ehbond = -47.6579663898947 | exstk = -24.3089876885738 | ecoaxstk = 0 | edh = 4.97579916819273 | epot = -197.40322507818 | etot = -151.856133038459
-42500  ekin = 20.3041536237547 |  erot = 25.9169514753582 | edyn = 46.2211050991129 | ebond = 6.791416739577 | eexcv = 0.05281774737937 | estk = -134.831270373458 | ehbond = -47.3144547983592 | exstk = -24.0170759727561 | ecoaxstk = 0 | edh = 5.04909728283545 | epot = -194.269469374781 | etot = -148.048364275668
-42600  ekin = 21.5916028552861 |  erot = 24.0770221271882 | edyn = 45.6686249824743 | ebond = 6.1785581017474 | eexcv = 0 | estk = -136.849703120587 | ehbond = -46.0832412149519 | exstk = -24.3261832198566 | ecoaxstk = 0 | edh = 5.00528653059882 | epot = -196.07528292305 | etot = -150.406657940575
-42700  ekin = 23.3740192499257 |  erot = 21.1261496220743 | edyn = 44.500168872 | ebond = 6.45111851108245 | eexcv = 0 | estk = -137.113175245854 | ehbond = -46.0584174309376 | exstk = -24.9222727241507 | ecoaxstk = 0 | edh = 4.92251024023392 | epot = -196.720236649625 | etot = -152.220067777625
-42800  ekin = 19.7494188463451 |  erot = 19.3612566960205 | edyn = 39.1106755423656 | ebond = 6.70460179810131 | eexcv = 0 | estk = -136.223297943026 | ehbond = -47.4725870297681 | exstk = -26.0646924094769 | ecoaxstk = 0 | edh = 4.83053149454791 | epot = -198.225444089621 | etot = -159.114768547256
-42900  ekin = 19.5412560028845 |  erot = 20.3787289053768 | edyn = 39.9199849082613 | ebond = 5.86337430185727 | eexcv = 0 | estk = -140.79000370773 | ehbond = -46.1636852937317 | exstk = -23.1676653362259 | ecoaxstk = 0 | edh = 4.903080697994 | epot = -199.354899337837 | etot = -159.434914429576
-43000  ekin = 20.0154239287456 |  erot = 20.475572686746 | edyn = 40.4909966154915 | ebond = 6.66635686042771 | eexcv = 0 | estk = -137.693693079822 | ehbond = -48.6470968347183 | exstk = -24.1667382374855 | ecoaxstk = 0 | edh = 4.98405412495811 | epot = -198.85711716664 | etot = -158.366120551149
-43100  ekin = 21.4625940526368 |  erot = 22.1026055380671 | edyn = 43.5651995907039 | ebond = 7.43391347989025 | eexcv = 0 | estk = -136.500491374075 | ehbond = -47.4577120094621 | exstk = -24.1290218158818 | ecoaxstk = 0 | edh = 5.18069825505517 | epot = -195.472613464473 | etot = -151.907413873769
-43200  ekin = 21.7512894460684 |  erot = 21.3616074015739 | edyn = 43.1128968476423 | ebond = 6.80592225899917 | eexcv = 0 | estk = -136.193841575824 | ehbond = -47.8441757012839 | exstk = -23.8915852876869 | ecoaxstk = 0 | edh = 5.15972761394863 | epot = -195.963952691847 | etot = -152.851055844204
-43300  ekin = 22.8585231304687 |  erot = 22.201062530235 | edyn = 45.0595856607037 | ebond = 7.04827062573483 | eexcv = 0 | estk = -136.227621533127 | ehbond = -43.4140804048699 | exstk = -23.5233487976961 | ecoaxstk = 0 | edh = 5.10924987789032 | epot = -191.007530232068 | etot = -145.947944571364
-43400  ekin = 22.7436498161081 |  erot = 20.8718357613378 | edyn = 43.6154855774459 | ebond = 6.18016818790335 | eexcv = 0 | estk = -134.42066602191 | ehbond = -45.9028039594229 | exstk = -22.6586060952801 | ecoaxstk = 0 | edh = 5.04121520461402 | epot = -191.760692684096 | etot = -148.14520710665
-43500  ekin = 23.6104077973143 |  erot = 22.4763544533307 | edyn = 46.086762250645 | ebond = 6.38123972278867 | eexcv = 0 | estk = -134.824223468752 | ehbond = -48.3612558061236 | exstk = -23.247372914144 | ecoaxstk = 0 | edh = 4.98051122488214 | epot = -195.071101241349 | etot = -148.984338990704
-43600  ekin = 23.3587492454809 |  erot = 23.9439552612948 | edyn = 47.3027045067757 | ebond = 6.34544360865538 | eexcv = 0.0478526294848529 | estk = -136.974935257307 | ehbond = -45.8459751815456 | exstk = -24.7086847166439 | ecoaxstk = 0 | edh = 5.09606588985057 | epot = -196.040233027506 | etot = -148.73752852073
-43700  ekin = 23.5907482407465 |  erot = 22.5896353265631 | edyn = 46.1803835673096 | ebond = 5.86470110977448 | eexcv = 0 | estk = -134.802874390698 | ehbond = -47.1441073331945 | exstk = -23.0062462184966 | ecoaxstk = 0 | edh = 5.04157296547175 | epot = -194.046953867143 | etot = -147.866570299834
-43800  ekin = 22.575164288639 |  erot = 24.3419861999127 | edyn = 46.9171504885517 | ebond = 7.75020475345823 | eexcv = 0 | estk = -134.59963769173 | ehbond = -50.3914633349593 | exstk = -23.0614036174497 | ecoaxstk = 0 | edh = 5.07439835209411 | epot = -195.227901538587 | etot = -148.310751050035
-43900  ekin = 20.1045767437858 |  erot = 23.2124130344259 | edyn = 43.3169897782117 | ebond = 7.07296372337383 | eexcv = 0.0410297586506893 | estk = -134.433656371255 | ehbond = -47.4943734746235 | exstk = -24.2424924917062 | ecoaxstk = 0 | edh = 5.0772741553783 | epot = -193.979254700182 | etot = -150.66226492197
-44000  ekin = 21.1135965786782 |  erot = 23.484751692394 | edyn = 44.5983482710722 | ebond = 8.29307838749147 | eexcv = 0 | estk = -139.558956614608 | ehbond = -46.1670794351404 | exstk = -23.6704952741388 | ecoaxstk = 0 | edh = 5.02018962758564 | epot = -196.08326330881 | etot = -151.484915037738
-44100  ekin = 21.7606959895974 |  erot = 25.3436522192907 | edyn = 47.1043482088882 | ebond = 7.69530941411187 | eexcv = 0 | estk = -134.366844029367 | ehbond = -48.8264001226653 | exstk = -22.6852197952753 | ecoaxstk = 0 | edh = 4.86928317525967 | epot = -193.313871357936 | etot = -146.209523149048
-44200  ekin = 20.6743450179161 |  erot = 23.0816718982205 | edyn = 43.7560169161366 | ebond = 5.27336220467123 | eexcv = 0 | estk = -132.889606992553 | ehbond = -48.7837763423016 | exstk = -24.072978469642 | ecoaxstk = 0 | edh = 4.82204051695135 | epot = -195.650959082874 | etot = -151.894942166737
-44300  ekin = 21.5881120247598 |  erot = 24.4383441227072 | edyn = 46.026456147467 | ebond = 6.9959607915848 | eexcv = 0.00195330783901031 | estk = -135.727861000663 | ehbond = -49.2716050722975 | exstk = -22.8133532599431 | ecoaxstk = 0 | edh = 4.91224803314596 | epot = -195.902657200334 | etot = -149.876201052867
-44400  ekin = 23.842194725249 |  erot = 21.5990500885653 | edyn = 45.4412448138144 | ebond = 7.50222395751535 | eexcv = 0 | estk = -132.817390458442 | ehbond = -47.2008716880489 | exstk = -24.4090303634231 | ecoaxstk = 0 | edh = 4.83345534641311 | epot = -192.091613205985 | etot = -146.650368392171
-44500  ekin = 21.3036928080477 |  erot = 23.7750636592369 | edyn = 45.0787564672846 | ebond = 6.3317821551764 | eexcv = 0 | estk = -136.412681509227 | ehbond = -48.2960713135279 | exstk = -22.482256401625 | ecoaxstk = 0 | edh = 4.89445388595659 | epot = -195.964773183247 | etot = -150.886016715962
-44600  ekin = 23.7985738303247 |  erot = 23.1992582496391 | edyn = 46.9978320799638 | ebond = 6.3352974042778 | eexcv = 0 | estk = -135.006113485584 | ehbond = -48.8183687743761 | exstk = -23.5110166722072 | ecoaxstk = 0 | edh = 4.96036790126689 | epot = -196.039833626623 | etot = -149.042001546659
-44700  ekin = 24.1189700812595 |  erot = 22.9098508740038 | edyn = 47.0288209552632 | ebond = 8.66607156661722 | eexcv = 0 | estk = -136.436591164141 | ehbond = -46.1331871286415 | exstk = -24.5285125875908 | ecoaxstk = 0 | edh = 4.92168280569041 | epot = -193.510536508066 | etot = -146.481715552802
-44800  ekin = 22.3524856149888 |  erot = 25.5964081852296 | edyn = 47.9488938002183 | ebond = 7.20348202758784 | eexcv = 0 | estk = -133.740238584221 | ehbond = -49.4823521023033 | exstk = -21.8043578531468 | ecoaxstk = 0 | edh = 5.03342167532627 | epot = -192.790044836757 | etot = -144.841151036538
-44900  ekin = 21.8900569219967 |  erot = 22.5399229274849 | edyn = 44.4299798494816 | ebond = 6.16775310505855 | eexcv = 0 | estk = -137.517933456116 | ehbond = -45.926436561354 | exstk = -23.1769227324603 | ecoaxstk = 0 | edh = 5.02871426000537 | epot = -195.424825384866 | etot = -150.994845535385
-45000  ekin = 22.5436338393217 |  erot = 25.1321478445663 | edyn = 47.675781683888 | ebond = 5.56805836893825 | eexcv = 0 | estk = -137.840491988932 | ehbond = -49.6886614318343 | exstk = -21.8903650365131 | ecoaxstk = 0 | edh = 4.98015249815608 | epot = -198.871307590185 | etot = -151.195525906297
-45100  ekin = 22.8300818850849 |  erot = 22.0551468299975 | edyn = 44.8852287150824 | ebond = 6.69425828499417 | eexcv = 0.00643895540206555 | estk = -136.487061787681 | ehbond = -48.4134919057723 | exstk = -23.1605710324329 | ecoaxstk = 0 | edh = 5.06475331977241 | epot = -196.295674165718 | etot = -151.410445450635
-45200  ekin = 23.2847796880735 |  erot = 23.2315455311733 | edyn = 46.5163252192468 | ebond = 6.94054285323671 | eexcv = 0.144913463122779 | estk = -137.334769731276 | ehbond = -46.719323333005 | exstk = -24.9341020366919 | ecoaxstk = 0 | edh = 5.08734241488992 | epot = -196.815396369723 | etot = -150.299071150476
-45300  ekin = 21.3552472695965 |  erot = 21.2694733421361 | edyn = 42.6247206117326 | ebond = 8.10196844127425 | eexcv = 0 | estk = -135.799780411737 | ehbond = -48.16421766145 | exstk = -24.0681956439808 | ecoaxstk = 0 | edh = 5.08671410048163 | epot = -194.843511175412 | etot = -152.21879056368
-45400  ekin = 20.5179885009238 |  erot = 22.2779166807819 | edyn = 42.7959051817057 | ebond = 5.90950447426145 | eexcv = 0 | estk = -134.006980744173 | ehbond = -47.6939815587648 | exstk = -23.4112584773571 | ecoaxstk = 0 | edh = 5.0706180544658 | epot = -194.132098251568 | etot = -151.336193069862
-45500  ekin = 21.4995443329801 |  erot = 22.8001223901736 | edyn = 44.2996667231537 | ebond = 6.54024410856878 | eexcv = 0 | estk = -137.905953301266 | ehbond = -44.7746337888678 | exstk = -23.0433750020145 | ecoaxstk = 0 | edh = 5.22124751255273 | epot = -193.962470471026 | etot = -149.662803747873
-45600  ekin = 20.9737161319809 |  erot = 22.4743136230763 | edyn = 43.4480297550572 | ebond = 5.46065290221842 | eexcv = 0 | estk = -134.065621068836 | ehbond = -46.9806974359906 | exstk = -22.32630881575 | ecoaxstk = 0 | edh = 5.10336287637592 | epot = -192.808611541982 | etot = -149.360581786925
-45700  ekin = 21.9656642613512 |  erot = 21.2901373237968 | edyn = 43.2558015851479 | ebond = 5.22800933124163 | eexcv = 0 | estk = -137.339851090699 | ehbond = -49.844658925468 | exstk = -22.0436701591874 | ecoaxstk = 0 | edh = 5.11874421598044 | epot = -198.881426628132 | etot = -155.625625042984
-45800  ekin = 23.7353411782374 |  erot = 25.6884395962517 | edyn = 49.423780774489 | ebond = 6.57252116366996 | eexcv = 0.0659324541184661 | estk = -140.752390760028 | ehbond = -46.4867106771545 | exstk = -22.972413200739 | ecoaxstk = 0 | edh = 5.18717412832119 | epot = -198.385886891812 | etot = -148.962106117323
-45900  ekin = 22.5794066275683 |  erot = 23.4257272413337 | edyn = 46.005133868902 | ebond = 7.05112045739834 | eexcv = 0 | estk = -137.251567371543 | ehbond = -46.3333425631405 | exstk = -21.6142823776233 | ecoaxstk = 0 | edh = 5.2131241940053 | epot = -192.934947660903 | etot = -146.929813792001
-46000  ekin = 25.7941185003324 |  erot = 21.1985655387589 | edyn = 46.9926840390913 | ebond = 6.96752348328759 | eexcv = 0 | estk = -137.414484405409 | ehbond = -50.5018832134141 | exstk = -22.7153165163837 | ecoaxstk = 0 | edh = 5.12977569393151 | epot = -198.534384957988 | etot = -151.541700918897
-46100  ekin = 23.5532774626716 |  erot = 21.8043836732595 | edyn = 45.3576611359311 | ebond = 7.99520515747244 | eexcv = 0 | estk = -135.411058657175 | ehbond = -49.6597995070907 | exstk = -21.8279252630215 | ecoaxstk = 0 | edh = 5.21502661475927 | epot = -193.688551655055 | etot = -148.330890519124
-46200  ekin = 22.2381579274427 |  erot = 22.4370651573817 | edyn = 44.6752230848244 | ebond = 6.1374614218161 | eexcv = 0 | estk = -135.182335291819 | ehbond = -50.0908463846287 | exstk = -23.1599500848333 | ecoaxstk = 0 | edh = 5.22390306437903 | epot = -197.071767275086 | etot = -152.396544190262
-46300  ekin = 19.7584272000508 |  erot = 20.0495656865671 | edyn = 39.8079928866179 | ebond = 8.61092333423031 | eexcv = 0 | estk = -135.347110626469 | ehbond = -47.9265741528363 | exstk = -24.2764748661227 | ecoaxstk = 0 | edh = 5.15489281399943 | epot = -193.784343497199 | etot = -153.976350610581
-46400  ekin = 20.3922295577302 |  erot = 23.171054748138 | edyn = 43.5632843058683 | ebond = 7.60548754370715 | eexcv = 0 | estk = -132.315055927609 | ehbond = -50.0127967044824 | exstk = -23.903335317604 | ecoaxstk = 0 | edh = 5.14318184861205 | epot = -193.482518557376 | etot = -149.919234251508
-46500  ekin = 23.2367290212127 |  erot = 24.5832894795425 | edyn = 47.8200185007552 | ebond = 8.74257816476705 | eexcv = 0 | estk = -138.370389134233 | ehbond = -50.6515472205196 | exstk = -22.5574319508549 | ecoaxstk = 0 | edh = 5.23126553661219 | epot = -197.605524604228 | etot = -149.785506103473
-46600  ekin = 23.6625896168831 |  erot = 23.0213016571571 | edyn = 46.6838912740402 | ebond = 8.597763460542 | eexcv = 0 | estk = -134.193851859516 | ehbond = -48.6147963340159 | exstk = -23.7816658899623 | ecoaxstk = 0 | edh = 5.10586519265815 | epot = -192.886685430294 | etot = -146.202794156254
-46700  ekin = 22.6885720372556 |  erot = 24.1220793961 | edyn = 46.8106514333556 | ebond = 7.39002035963262 | eexcv = 0 | estk = -135.597871374808 | ehbond = -49.2847836334934 | exstk = -22.57208552722 | ecoaxstk = 0 | edh = 5.13034214412695 | epot = -194.934378031762 | etot = -148.123726598407
-46800  ekin = 25.5876764652514 |  erot = 22.8690340552385 | edyn = 48.4567105204898 | ebond = 6.13600741448342 | eexcv = 0 | estk = -137.347447769617 | ehbond = -48.9185338758128 | exstk = -24.0920529063524 | ecoaxstk = 0 | edh = 5.16214544202126 | epot = -199.059881695277 | etot = -150.603171174787
-46900  ekin = 24.6554332156712 |  erot = 23.4284423501152 | edyn = 48.0838755657863 | ebond = 7.62668331379267 | eexcv = 0 | estk = -138.103270248563 | ehbond = -46.7691404618982 | exstk = -22.2107023379923 | ecoaxstk = 0 | edh = 5.17190498599682 | epot = -194.284524748664 | etot = -146.200649182878
-47000  ekin = 22.2804674951333 |  erot = 22.0914778036599 | edyn = 44.3719452987932 | ebond = 7.73548210860219 | eexcv = 0.00111449782568588 | estk = -137.701193083285 | ehbond = -49.2913950852868 | exstk = -25.0575652905132 | ecoaxstk = 0 | edh = 5.09907242367227 | epot = -199.214484428985 | etot = -154.842539130192
-47100  ekin = 22.201296348493 |  erot = 21.7128253698481 | edyn = 43.914121718341 | ebond = 7.97705087133665 | eexcv = 0 | estk = -135.966552848138 | ehbond = -49.5084883551591 | exstk = -23.8677929505936 | ecoaxstk = 0 | edh = 5.11168366529938 | epot = -196.254099617255 | etot = -152.339977898914
-47200  ekin = 22.5253103049401 |  erot = 21.9440588650053 | edyn = 44.4693691699454 | ebond = 7.28304205753548 | eexcv = 0.145449577489418 | estk = -139.479923272723 | ehbond = -46.4028801580625 | exstk = -24.3350853718623 | ecoaxstk = 0 | edh = 5.12152473484513 | epot = -197.667872432777 | etot = -153.198503262832
-47300  ekin = 21.0672010215521 |  erot = 22.655736317248 | edyn = 43.7229373388001 | ebond = 7.32508588349109 | eexcv = 0 | estk = -139.95752357745 | ehbond = -49.5587592842014 | exstk = -22.9006284849083 | ecoaxstk = 0 | edh = 5.11871562357672 | epot = -199.973109839492 | etot = -156.250172500692
-47400  ekin = 22.9555869507153 |  erot = 22.7845480151806 | edyn = 45.7401349658959 | ebond = 6.1125541769554 | eexcv = 0 | estk = -136.509186667951 | ehbond = -47.7224966524713 | exstk = -22.5544028022556 | ecoaxstk = 0 | edh = 5.08728784226569 | epot = -195.586244103457 | etot = -149.846109137561
-47500  ekin = 22.5914443151877 |  erot = 23.8543667202469 | edyn = 46.4458110354346 | ebond = 7.78006345395184 | eexcv = 0 | estk = -136.623746365934 | ehbond = -48.877952060988 | exstk = -23.4092948342758 | ecoaxstk = 0 | edh = 5.10486083890792 | epot = -196.026068968338 | etot = -149.580257932904
-47600  ekin = 23.1169266458485 |  erot = 22.4415087898119 | edyn = 45.5584354356604 | ebond = 6.96432292212391 | eexcv = 0 | estk = -138.179045401779 | ehbond = -48.2064166626252 | exstk = -23.7167799176765 | ecoaxstk = 0 | edh = 5.04052632407769 | epot = -198.097392735879 | etot = -152.538957300219
-47700  ekin = 21.4286364229704 |  erot = 21.5136903902563 | edyn = 42.9423268132266 | ebond = 6.20635376446152 | eexcv = 0 | estk = -137.074913643134 | ehbond = -47.246735431545 | exstk = -22.6587786099401 | ecoaxstk = 0 | edh = 5.10038809370689 | epot = -195.673685826451 | etot = -152.731359013225
-47800  ekin = 20.8638219947425 |  erot = 23.5611039295217 | edyn = 44.4249259242642 | ebond = 8.41554782185398 | eexcv = 0 | estk = -134.548830731976 | ehbond = -51.9870236417507 | exstk = -23.2842600655286 | ecoaxstk = 0 | edh = 5.15558077933945 | epot = -196.248985838062 | etot = -151.824059913798
-47900  ekin = 22.1639936784549 |  erot = 23.3022669306614 | edyn = 45.4662606091163 | ebond = 8.04168819078692 | eexcv = 0 | estk = -135.451205294289 | ehbond = -50.8536641563727 | exstk = -24.1448781435354 | ecoaxstk = 0 | edh = 5.13375383025925 | epot = -197.274305573151 | etot = -151.808044964034
-48000  ekin = 24.6441643174568 |  erot = 22.9472907164795 | edyn = 47.5914550339363 | ebond = 6.57977726551491 | eexcv = 0 | estk = -134.664226840522 | ehbond = -50.1489337799006 | exstk = -23.1929866710477 | ecoaxstk = 0 | edh = 5.12912776576386 | epot = -196.297242260192 | etot = -148.705787226255
-48100  ekin = 23.6553082899492 |  erot = 23.9012731796087 | edyn = 47.5565814695579 | ebond = 5.37134886646537 | eexcv = 0 | estk = -133.809316017059 | ehbond = -48.9022397211778 | exstk = -22.9233043909774 | ecoaxstk = 0 | edh = 5.09458492913923 | epot = -195.16892633361 | etot = -147.612344864052
-48200  ekin = 21.9066444938463 |  erot = 25.1634104558024 | edyn = 47.0700549496488 | ebond = 7.47966218519868 | eexcv = 0 | estk = -135.030686329676 | ehbond = -48.7892428409996 | exstk = -23.66219915537 | ecoaxstk = 0 | edh = 5.16932392976262 | epot = -194.833142211084 | etot = -147.763087261435
-48300  ekin = 22.9317004803017 |  erot = 24.1675393434873 | edyn = 47.099239823789 | ebond = 5.66190481477291 | eexcv = 0 | estk = -133.943553961077 | ehbond = -47.6147907402307 | exstk = -24.0551249533863 | ecoaxstk = 0 | edh = 5.11360708218805 | epot = -194.837957757733 | etot = -147.738717933944
-48400  ekin = 21.8368353450911 |  erot = 21.2306880296453 | edyn = 43.0675233747365 | ebond = 7.37121810368689 | eexcv = 0 | estk = -136.8892667278 | ehbond = -49.0338485476949 | exstk = -22.3051023737228 | ecoaxstk = 0 | edh = 5.12501257989666 | epot = -195.731986965634 | etot = -152.664463590897
-48500  ekin = 22.9489688605346 |  erot = 22.0176285319966 | edyn = 44.9665973925311 | ebond = 6.8040784256764 | eexcv = 0 | estk = -138.365727703912 | ehbond = -47.7674373051217 | exstk = -23.4204033022911 | ecoaxstk = 0 | edh = 5.09986244647264 | epot = -197.649627439176 | etot = -152.683030046645
-48600  ekin = 18.9282138980141 |  erot = 24.1997381252496 | edyn = 43.1279520232636 | ebond = 6.30691696262461 | eexcv = 0 | estk = -134.898008052323 | ehbond = -51.563651872635 | exstk = -22.9544812381574 | ecoaxstk = 0 | edh = 5.14284155640973 | epot = -197.966382644081 | etot = -154.838430620817
-48700  ekin = 21.1177839420204 |  erot = 22.5202152841208 | edyn = 43.6379992261413 | ebond = 7.02165890010125 | eexcv = 0 | estk = -137.96464811697 | ehbond = -48.3625898761834 | exstk = -22.7901339804737 | ecoaxstk = 0 | edh = 5.19283390874982 | epot = -196.902879164776 | etot = -153.264879938635
-48800  ekin = 23.5696959565221 |  erot = 21.9795003762968 | edyn = 45.5491963328189 | ebond = 7.86346636057073 | eexcv = 0 | estk = -140.155570992498 | ehbond = -50.1986831794693 | exstk = -22.7576383269923 | ecoaxstk = 0 | edh = 5.16046746435367 | epot = -200.087958674035 | etot = -154.538762341216
-48900  ekin = 21.3491072591649 |  erot = 20.3152073344704 | edyn = 41.6643145936353 | ebond = 8.3915875969763 | eexcv = 0 | estk = -138.055482742564 | ehbond = -47.3786290492549 | exstk = -23.3191113632929 | ecoaxstk = 0 | edh = 5.0374320527205 | epot = -195.324203505415 | etot = -153.65988891178
-49000  ekin = 19.5234692658928 |  erot = 21.4040270146229 | edyn = 40.9274962805157 | ebond = 7.50326602656058 | eexcv = 0 | estk = -139.232451362964 | ehbond = -46.6299963001994 | exstk = -22.5682531696979 | ecoaxstk = 0 | edh = 5.04679872535519 | epot = -195.880636080946 | etot = -154.95313980043
-49100  ekin = 23.9568544708909 |  erot = 22.0999488442593 | edyn = 46.0568033151502 | ebond = 6.95477883668689 | eexcv = 0 | estk = -138.843815496984 | ehbond = -49.0048712638821 | exstk = -24.5464006187579 | ecoaxstk = 0 | edh = 5.09776351341845 | epot = -200.342545029519 | etot = -154.285741714369
-49200  ekin = 21.4221961454213 |  erot = 21.048494556999 | edyn = 42.4706907024203 | ebond = 7.01256317340109 | eexcv = 0 | estk = -136.506470585541 | ehbond = -50.6289333427057 | exstk = -23.0988371400246 | ecoaxstk = 0 | edh = 5.09882852821513 | epot = -198.122849366655 | etot = -155.652158664235
-49300  ekin = 21.6228705161832 |  erot = 19.3731213789412 | edyn = 40.9959918951244 | ebond = 7.05303015320938 | eexcv = 0 | estk = -139.207776831773 | ehbond = -48.7339743020158 | exstk = -23.7048991411766 | ecoaxstk = 0 | edh = 5.00975235428554 | epot = -199.58386776747 | etot = -158.587875872346
-49400  ekin = 17.8155383746922 |  erot = 22.3316483662408 | edyn = 40.1471867409329 | ebond = 6.43157035946696 | eexcv = 0 | estk = -135.704373424601 | ehbond = -45.7930267451188 | exstk = -24.6067087548895 | ecoaxstk = 0 | edh = 4.94457256924669 | epot = -194.727965995895 | etot = -154.580779254962
-49500  ekin = 22.2800005628349 |  erot = 23.037014643933 | edyn = 45.3170152067678 | ebond = 6.66559770763944 | eexcv = 0 | estk = -135.84440696692 | ehbond = -50.614735671294 | exstk = -21.7470206381701 | ecoaxstk = 0 | edh = 4.98628042251962 | epot = -196.554285146225 | etot = -151.237269939458
-49600  ekin = 22.4336384583559 |  erot = 23.5235061703645 | edyn = 45.9571446287204 | ebond = 8.34236519520329 | eexcv = 0 | estk = -136.537662825777 | ehbond = -47.08754540882 | exstk = -22.6855697265276 | ecoaxstk = 0 | edh = 5.00403361820842 | epot = -192.964379147713 | etot = -147.007234518993
-49700  ekin = 23.4558114954662 |  erot = 21.3523672837031 | edyn = 44.8081787791693 | ebond = 7.58396458471921 | eexcv = 0 | estk = -134.071486570562 | ehbond = -47.2495591102623 | exstk = -25.1305731584876 | ecoaxstk = 0 | edh = 4.96166279974409 | epot = -193.905991454848 | etot = -149.097812675679
-49800  ekin = 19.4867603262489 |  erot = 26.5861633517484 | edyn = 46.0729236779974 | ebond = 7.49784352034998 | eexcv = 0 | estk = -130.9578027291 | ehbond = -49.3646318049952 | exstk = -24.1073887910152 | ecoaxstk = 0 | edh = 4.96960083253949 | epot = -191.96237897222 | etot = -145.889455294223
-49900  ekin = 20.9191966304555 |  erot = 20.8621278191707 | edyn = 41.7813244496262 | ebond = 6.11252280732156 | eexcv = 0 | estk = -133.146097390182 | ehbond = -48.5962542731039 | exstk = -23.4810232108261 | ecoaxstk = 0 | edh = 4.9622969804521 | epot = -194.148555086338 | etot = -152.367230636712
-50000  ekin = 22.2733677623189 |  erot = 21.6483608877557 | edyn = 43.9217286500746 | ebond = 7.06700190063076 | eexcv = 0 | estk = -132.579365898352 | ehbond = -48.3084155462218 | exstk = -24.8208072728979 | ecoaxstk = 0 | edh = 4.97542984717895 | epot = -193.666156969662 | etot = -149.744428319588
-     50000   0.10101301    -1.3563051      0.047750013   -1.1580594     -1.1778159e-05  1000000      
-Loop time of 13.2422 on 1 procs for 50000 steps with 148 atoms
-
-Performance: 1631145.877 tau/day, 3775.801 timesteps/s, 558.818 katom-step/s
-99.6% CPU use with 1 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 11.813     | 11.813     | 11.813     |   0.0 | 89.20
-Bond    | 0.20238    | 0.20238    | 0.20238    |   0.0 |  1.53
-Neigh   | 0.003738   | 0.003738   | 0.003738   |   0.0 |  0.03
-Comm    | 0.01135    | 0.01135    | 0.01135    |   0.0 |  0.09
-Output  | 7.675e-06  | 7.675e-06  | 7.675e-06  |   0.0 |  0.00
-Modify  | 1.1938     | 1.1938     | 1.1938     |   0.0 |  9.01
-Other   |            | 0.01845    |            |       |  0.14
-
-Nlocal:            148 ave         148 max         148 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:              0 ave           0 max           0 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:           4768 ave        4768 max        4768 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 4768
-Ave neighs/atom = 32.216216
-Ave special neighs/atom = 6
-Neighbor list builds = 53
-Dangerous builds = 0
-
-#write_data last_config.${number}.* nocoeff
-#write_restart last_config.${number}.*
-Total wall time: 0:00:13
diff --git a/examples/PACKAGES/cgdna/examples/lj_units/oxDNA3/unique_bp/log.27Aug2026.dsring2.g++.4 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA3/unique_bp/log.27Aug2026.dsring2.g++.4
deleted file mode 100644
index 35ca69445d4..00000000000
--- a/examples/PACKAGES/cgdna/examples/lj_units/oxDNA3/unique_bp/log.27Aug2026.dsring2.g++.4
+++ /dev/null
@@ -1,714 +0,0 @@
-LAMMPS (4 Jul 2026 - Development - patch_4Jul2026-1067-g777d22319c-modified)
-  using 1 OpenMP thread(s) per MPI task
-variable number equal 6
-variable ofreq  equal 1000
-variable efreq  equal 100
-variable T      equal 0.1
-variable rhos   equal 0.2
-variable nsteps equal 50000
-
-units lj
-
-dimension 3
-
-newton on
-
-boundary  p p p
-
-atom_style hybrid bond ellipsoid oxdna
-WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:134)
-atom_modify sort 0 1.0
-
-# Pair interactions require lists of neighbours to be calculated
-neighbor 2.0 bin
-neigh_modify every 1 delay 0 check yes
-
-fix Basepairs all property/atom i_idc ghost yes
-read_data data.dsring2 fix Basepairs NULL Basepairs
-Reading data file ...
-  orthogonal box = (0 0 0) to (100 100 100)
-  1 by 2 by 2 MPI processor grid
-  reading atoms ...
-  148 atoms
-  reading velocities ...
-  148 velocities
-  scanning bonds ...
-  1 = max bonds/atom
-  148 ellipsoids
-  orthogonal box = (0 0 0) to (100 100 100)
-  1 by 2 by 2 MPI processor grid
-  reading bonds ...
-  148 bonds
-Finding 1-2 1-3 1-4 neighbors ...
-  special bond factors lj:    0        0        0       
-  special bond factors coul:  0        0        0       
-     2 = max # of 1-2 neighbors
-     2 = max # of 1-3 neighbors
-     4 = max # of 1-4 neighbors
-     6 = max # of special neighbors
-  special bonds CPU = 0.000 seconds
-  read_data CPU = 0.004 seconds
-
-set atom * mass 3.1575
-Setting atom values ...
-  148 settings made for mass
-
-group all type 1 4
-148 atoms in group all
-
-# oxDNA3 bond interactions - FENE backbone
-bond_style hybrid oxdna3/fene
-bond_coeff * oxdna3/fene oxdna3_lj.cgdna
-Reading oxdna3 potential (fene) file oxdna3_lj.cgdna with DATE: 2026-03-26
-special_bonds lj 0 1 1
-Finding 1-2 1-3 1-4 neighbors ...
-  special bond factors lj:    0        1        1       
-  special bond factors coul:  0        0        0       
-     2 = max # of 1-2 neighbors
-     2 = max # of 1-3 neighbors
-     4 = max # of 1-4 neighbors
-     6 = max # of special neighbors
-  special bonds CPU = 0.000 seconds
-
-# oxDNA3 pair interactions
-pair_style hybrid/overlay oxdna3/excv oxdna3/stk oxdna3/hbond oxdna3/xstk oxdna3/coaxstk oxdna3/dh
-pair_coeff * * oxdna3/excv     oxdna3_lj.cgdna
-Reading oxdna3 potential (excv) file oxdna3_lj.cgdna with DATE: 2026-03-26
-pair_coeff * * oxdna3/stk      ${T} oxdna3_lj.cgdna
-pair_coeff * * oxdna3/stk      0.1 oxdna3_lj.cgdna
-Reading oxdna3 potential (stk) file oxdna3_lj.cgdna with DATE: 2026-03-26
-pair_coeff * * oxdna3/hbond    oxdna3_lj.cgdna
-Reading oxdna3 potential (hbond) file oxdna3_lj.cgdna with DATE: 2026-03-26
-pair_coeff 1 4 oxdna3/hbond    oxdna3_lj.cgdna
-Reading oxdna3 potential (hbond) file oxdna3_lj.cgdna with DATE: 2026-03-26
-pair_coeff 2 3 oxdna3/hbond    oxdna3_lj.cgdna
-Reading oxdna3 potential (hbond) file oxdna3_lj.cgdna with DATE: 2026-03-26
-pair_coeff * * oxdna3/xstk     oxdna3_lj.cgdna
-Reading oxdna3 potential (xstk) file oxdna3_lj.cgdna with DATE: 2026-03-26
-pair_coeff * * oxdna3/coaxstk  oxdna3_lj.cgdna
-Reading oxdna potential (coaxstk) file oxdna3_lj.cgdna with DATE: 2026-03-26
-pair_coeff * * oxdna3/dh       ${T} ${rhos} oxdna3_lj.cgdna
-pair_coeff * * oxdna3/dh       0.1 ${rhos} oxdna3_lj.cgdna
-pair_coeff * * oxdna3/dh       0.1 0.2 oxdna3_lj.cgdna
-Reading oxdna potential (dh) file oxdna3_lj.cgdna with DATE: 2026-03-26
-
-# NVE ensemble
-fix 1 all nve/asphere
-fix 2 all langevin ${T} ${T} 2.5 457145 angmom 10
-fix 2 all langevin 0.1 ${T} 2.5 457145 angmom 10
-fix 2 all langevin 0.1 0.1 2.5 457145 angmom 10
-
-timestep 5e-3
-
-#comm_style tiled
-fix 3 all balance 1000 1.03 shift xyz 10 1.03
-comm_modify cutoff 5.8
-
-compute quat all property/atom quatw quati quatj quatk
-
-compute erot all erotate/asphere
-compute ekin all ke
-compute epot all pe
-
-compute ebond all bond
-compute eexcv all pair oxdna3/excv
-compute estk  all pair oxdna3/stk
-compute ehbond all pair oxdna3/hbond
-compute exstk all pair oxdna3/xstk
-compute ecoaxstk all pair oxdna3/coaxstk
-compute edh all pair oxdna3/dh
-
-variable erot equal c_erot
-variable ekin equal c_ekin
-variable edyn equal c_erot+c_ekin
-variable epot equal c_epot
-variable etot equal c_erot+c_ekin+c_epot
-
-variable ebond equal c_ebond[1]
-variable eexcv equal c_eexcv
-variable estk equal c_estk
-variable ehbond equal c_ehbond
-variable exstk equal c_exstk
-variable ecoaxstk equal c_ecoaxstk
-variable edh equal c_edh
-
-fix 5 all print ${efreq} "$(step)  ekin = ${ekin} |  erot = ${erot} | edyn = ${edyn} | ebond = ${ebond} | eexcv = ${eexcv} | estk = ${estk} | ehbond = ${ehbond} | exstk = ${exstk} | ecoaxstk = ${ecoaxstk} | edh = ${edh} | epot = ${epot} | etot = ${etot}" screen yes
-fix 5 all print 100 "$(step)  ekin = ${ekin} |  erot = ${erot} | edyn = ${edyn} | ebond = ${ebond} | eexcv = ${eexcv} | estk = ${estk} | ehbond = ${ehbond} | exstk = ${exstk} | ecoaxstk = ${ecoaxstk} | edh = ${edh} | epot = ${epot} | etot = ${etot}" screen yes
-
-# dump out all custom ${ofreq} out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz
-# dump_modify out sort id
-# dump_modify out format line "%d %d %d  %22.15le %22.15le %22.15le  %d %d %d  %22.15le %22.15le %22.15le  %22.15le %22.15le %22.15le %22.15le  %22.15le %22.15le %22.15le"
-
-run ${nsteps}
-run 50000
-Parsing unique base pairing
-Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule
-Neighbor list info ...
-  update: every = 1 steps, delay = 0 steps, check = yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 5.6389877
-  ghost atom cutoff = 5.8
-  binsize = 2.8194939, bins = 36 36 36
-  5 neighbor lists, perpetual/occasional/extra = 5 0 0
-  (1) pair oxdna3/excv, perpetual
-      attributes: half, newton on
-      pair build: half/bin/newton
-      stencil: half/bin/3d
-      bin: standard
-  (2) pair oxdna3/hbond, perpetual, copy from (1)
-      attributes: half, newton on
-      pair build: copy
-      stencil: none
-      bin: none
-  (3) pair oxdna3/xstk, perpetual, copy from (1)
-      attributes: half, newton on
-      pair build: copy
-      stencil: none
-      bin: none
-  (4) pair oxdna3/coaxstk, perpetual, copy from (1)
-      attributes: half, newton on
-      pair build: copy
-      stencil: none
-      bin: none
-  (5) pair oxdna3/dh, perpetual, copy from (1)
-      attributes: half, newton on
-      pair build: copy
-      stencil: none
-      bin: none
-0  ekin = 19.744659331895 |  erot = 21.3988532109634 | edyn = 41.1435125428584 | ebond = 16.2817524512881 | eexcv = 0 | estk = -141.703048413232 | ehbond = 0 | exstk = -18.8354225862016 | ecoaxstk = 0 | edh = 4.932165421915 | epot = -139.32455312623 | etot = -98.1810405833721
-Per MPI rank memory allocation (min/avg/max) = 9 | 9.061 | 9.141 Mbytes
-   Step          Temp          E_pair         E_mol          TotEng         Press          Volume    
-         0   0.08954494    -1.051394       0.11001184    -0.80797226     1.7233418e-05  1000000      
-100  ekin = 20.089502333108 |  erot = 24.5230877408859 | edyn = 44.6125900739939 | ebond = 8.50497507815436 | eexcv = 0.0158019865243831 | estk = -139.795804210957 | ehbond = -0.0224507701839673 | exstk = -21.5759704818903 | ecoaxstk = 0 | edh = 4.88710148873946 | epot = -147.986346909613 | etot = -103.373756835619
-200  ekin = 20.3502753551855 |  erot = 23.1964246274284 | edyn = 43.5466999826139 | ebond = 7.7231533628357 | eexcv = 0 | estk = -139.622127134017 | ehbond = -0.0487373652716519 | exstk = -21.3993271200341 | ecoaxstk = 0 | edh = 5.06340645133399 | epot = -148.283631805153 | etot = -104.736931822539
-300  ekin = 24.0041176222654 |  erot = 20.6497490860917 | edyn = 44.6538667083571 | ebond = 7.64231202537492 | eexcv = 0.0432789282591561 | estk = -141.175469433531 | ehbond = -1.61748690712693 | exstk = -21.0784205821397 | ecoaxstk = 0 | edh = 5.07902953065795 | epot = -151.106756438506 | etot = -106.452889730149
-400  ekin = 19.756796740053 |  erot = 20.5693717656731 | edyn = 40.3261685057261 | ebond = 7.28396068357807 | eexcv = 0.0322146016126816 | estk = -140.025314779536 | ehbond = -2.90958684807107 | exstk = -21.6259015229474 | ecoaxstk = 0 | edh = 5.16600578986634 | epot = -152.078622075497 | etot = -111.752453569771
-500  ekin = 21.5797692712752 |  erot = 20.6434145956864 | edyn = 42.2231838669615 | ebond = 5.54952414145387 | eexcv = 0 | estk = -139.697639908253 | ehbond = -3.46980388459099 | exstk = -20.8030189830457 | ecoaxstk = 0 | edh = 5.25683925756521 | epot = -153.164099376871 | etot = -110.940915509909
-600  ekin = 21.2863337945298 |  erot = 23.5591756878789 | edyn = 44.8455094824088 | ebond = 5.00220664232542 | eexcv = 0.0139714753448813 | estk = -139.863171538215 | ehbond = -3.34756202934972 | exstk = -19.2408691848336 | ecoaxstk = 0 | edh = 5.43929473569448 | epot = -151.996129899034 | etot = -107.150620416625
-700  ekin = 24.6874821409637 |  erot = 22.3351418620702 | edyn = 47.0226240030339 | ebond = 5.80404589595613 | eexcv = 0.00412475889896009 | estk = -142.424715562243 | ehbond = -3.97728508792629 | exstk = -20.6596230314356 | ecoaxstk = 0 | edh = 5.47668973501237 | epot = -155.776763291737 | etot = -108.754139288703
-800  ekin = 24.1566129530248 |  erot = 22.5270355972286 | edyn = 46.6836485502534 | ebond = 6.7330089009483 | eexcv = 0 | estk = -141.170888201578 | ehbond = -5.24238932909578 | exstk = -20.2942741590613 | ecoaxstk = 0 | edh = 5.49149405902067 | epot = -154.483048729766 | etot = -107.799400179512
-900  ekin = 23.7544276131131 |  erot = 23.5583728105538 | edyn = 47.3128004236669 | ebond = 8.30033058046555 | eexcv = 0 | estk = -139.365429455996 | ehbond = -6.33447365537548 | exstk = -20.2825549187308 | ecoaxstk = 0 | edh = 5.60368989863617 | epot = -152.078437551001 | etot = -104.765637127334
-1000  ekin = 21.0075484641814 |  erot = 24.8613991923929 | edyn = 45.8689476565743 | ebond = 7.09765223505664 | eexcv = 0.0221023290175353 | estk = -139.430132336672 | ehbond = -5.9220633927386 | exstk = -19.4632320652043 | ecoaxstk = 0 | edh = 5.67069911850296 | epot = -152.024974112038 | etot = -106.156026455463
-1100  ekin = 26.7265875211303 |  erot = 21.2098563007485 | edyn = 47.9364438218788 | ebond = 7.14235815474879 | eexcv = 0 | estk = -145.587422919413 | ehbond = -5.32184140022553 | exstk = -19.5964534270791 | ecoaxstk = 0 | edh = 5.7653565894921 | epot = -157.598003002477 | etot = -109.661559180598
-1200  ekin = 23.8302036726461 |  erot = 22.9709470189973 | edyn = 46.8011506916434 | ebond = 6.2439087019141 | eexcv = 0 | estk = -143.145486550722 | ehbond = -7.16991147823413 | exstk = -18.7479895736782 | ecoaxstk = 0 | edh = 5.91340900718533 | epot = -156.906069893535 | etot = -110.104919201892
-1300  ekin = 24.6928443113023 |  erot = 20.8777716084993 | edyn = 45.5706159198016 | ebond = 7.2273869514658 | eexcv = 0.129738351955697 | estk = -142.840301226047 | ehbond = -7.18498037144204 | exstk = -21.4470147293048 | ecoaxstk = 0 | edh = 5.89240534297827 | epot = -158.222765680394 | etot = -112.652149760592
-1400  ekin = 22.2763278789235 |  erot = 24.0219127517979 | edyn = 46.2982406307215 | ebond = 6.52469372232231 | eexcv = 0.31464893563261 | estk = -142.814173969657 | ehbond = -6.46916041323386 | exstk = -19.3378735484457 | ecoaxstk = 0 | edh = 5.97859985520678 | epot = -155.803265418174 | etot = -109.505024787453
-1500  ekin = 18.2138243034847 |  erot = 25.1289635507028 | edyn = 43.3427878541875 | ebond = 8.23664816151905 | eexcv = 0.00162073702120077 | estk = -142.088373828579 | ehbond = -5.29717457783256 | exstk = -18.9390961481417 | ecoaxstk = 0 | edh = 5.95403552508069 | epot = -152.132340130932 | etot = -108.789552276745
-1600  ekin = 20.702598837466 |  erot = 24.6918309773899 | edyn = 45.3944298148559 | ebond = 7.26392036546284 | eexcv = 0.0970657925779704 | estk = -141.823443060132 | ehbond = -6.16023423439186 | exstk = -20.6389982823249 | ecoaxstk = 0 | edh = 5.89888433785608 | epot = -155.362805080952 | etot = -109.968375266096
-1700  ekin = 20.2861944444083 |  erot = 22.5137989560212 | edyn = 42.7999934004295 | ebond = 6.5961929997287 | eexcv = 0 | estk = -142.903792058567 | ehbond = -7.87258244290205 | exstk = -19.9669272089197 | ecoaxstk = 0 | edh = 5.84052662072206 | epot = -158.306582089938 | etot = -115.506588689508
-1800  ekin = 24.5508205324444 |  erot = 22.1465345414029 | edyn = 46.6973550738473 | ebond = 6.92708159621652 | eexcv = 0 | estk = -145.25388687677 | ehbond = -7.235131835917 | exstk = -19.3474691332886 | ecoaxstk = 0 | edh = 5.83526401236562 | epot = -159.074142237394 | etot = -112.376787163546
-1900  ekin = 27.7851191618019 |  erot = 21.2955341622871 | edyn = 49.080653324089 | ebond = 6.05221286842981 | eexcv = 8.88849325523466e-07 | estk = -143.158709755389 | ehbond = -8.3358831384415 | exstk = -21.4207962118617 | ecoaxstk = 0 | edh = 5.82047734691669 | epot = -161.042698001496 | etot = -111.962044677407
-2000  ekin = 22.1747644962649 |  erot = 21.6532513280694 | edyn = 43.8280158243343 | ebond = 7.13929972722094 | eexcv = 0 | estk = -144.043752516979 | ehbond = -7.12150767438943 | exstk = -20.4798581457804 | ecoaxstk = 0 | edh = 5.65828766593473 | epot = -158.847530943994 | etot = -115.019515119659
-2100  ekin = 24.8664848713315 |  erot = 23.6909105320657 | edyn = 48.5573954033972 | ebond = 8.16732658200323 | eexcv = 0.017440348195255 | estk = -144.564094127167 | ehbond = -7.14688031565168 | exstk = -20.4366790637206 | ecoaxstk = 0 | edh = 5.74092904326571 | epot = -158.221957533075 | etot = -109.664562129678
-2200  ekin = 21.3823538074598 |  erot = 23.2234633348156 | edyn = 44.6058171422755 | ebond = 8.3725290719759 | eexcv = 0 | estk = -145.197566471532 | ehbond = -7.63756598419513 | exstk = -21.2540609472057 | ecoaxstk = 0 | edh = 5.78976629800238 | epot = -159.926898032954 | etot = -115.321080890679
-2300  ekin = 23.6444479205399 |  erot = 21.9111012878631 | edyn = 45.555549208403 | ebond = 7.88065502066127 | eexcv = 0.206472501653348 | estk = -143.131673515022 | ehbond = -7.45012306324892 | exstk = -19.6759736509329 | ecoaxstk = 0 | edh = 5.80341895635738 | epot = -156.367223750532 | etot = -110.811674542129
-2400  ekin = 22.7299157499369 |  erot = 22.0986337004624 | edyn = 44.8285494503993 | ebond = 8.08433134866445 | eexcv = 0.0483711382465596 | estk = -142.870731516957 | ehbond = -7.98715120483095 | exstk = -19.0818193597712 | ecoaxstk = 0 | edh = 5.89702561542316 | epot = -155.909973979225 | etot = -111.081424528826
-2500  ekin = 21.2598943733677 |  erot = 21.7053252432636 | edyn = 42.9652196166313 | ebond = 6.63807040479098 | eexcv = 0 | estk = -142.382350661634 | ehbond = -8.49727260308644 | exstk = -18.9364937458072 | ecoaxstk = 0 | edh = 5.75145640175229 | epot = -157.426590203985 | etot = -114.461370587353
-2600  ekin = 22.0445789130342 |  erot = 24.6592796195987 | edyn = 46.7038585326329 | ebond = 6.20865700889407 | eexcv = 0 | estk = -139.512062552803 | ehbond = -10.1684742082493 | exstk = -21.0275022126464 | ecoaxstk = 0 | edh = 5.62939793264531 | epot = -158.86998403216 | etot = -112.166125499527
-2700  ekin = 21.1720656365694 |  erot = 22.2057113293943 | edyn = 43.3777769659637 | ebond = 7.3276886831819 | eexcv = 0.310677581958039 | estk = -141.467905433193 | ehbond = -9.21906207370143 | exstk = -21.3580072959458 | ecoaxstk = 0 | edh = 5.55841590875016 | epot = -158.84819262895 | etot = -115.470415662987
-2800  ekin = 21.4786826813937 |  erot = 21.6396884049241 | edyn = 43.1183710863178 | ebond = 6.43563623953967 | eexcv = 0 | estk = -140.909074455716 | ehbond = -9.22445849940926 | exstk = -21.2698757214005 | ecoaxstk = 0 | edh = 5.48166508175872 | epot = -159.486107355228 | etot = -116.36773626891
-2900  ekin = 21.4163902118277 |  erot = 23.450653866756 | edyn = 44.8670440785836 | ebond = 7.16480790466417 | eexcv = 0 | estk = -145.268565525627 | ehbond = -10.0340360340641 | exstk = -21.9986175998565 | ecoaxstk = 0 | edh = 5.55221869839615 | epot = -164.584192556488 | etot = -119.717148477904
-3000  ekin = 21.2581939476716 |  erot = 20.9731856262338 | edyn = 42.2313795739055 | ebond = 7.83179412962634 | eexcv = 0.0948247883018798 | estk = -147.123392137029 | ehbond = -7.99309891425338 | exstk = -22.0741230585057 | ecoaxstk = 0 | edh = 5.72982057044938 | epot = -163.534174621411 | etot = -121.302795047505
-3100  ekin = 20.9941070405931 |  erot = 21.9264740604161 | edyn = 42.9205811010092 | ebond = 6.21186347321593 | eexcv = 0.0905062412929776 | estk = -145.626397522526 | ehbond = -8.92179588786306 | exstk = -20.3758349467779 | ecoaxstk = 0 | edh = 5.74461752467668 | epot = -162.877041117981 | etot = -119.956460016972
-3200  ekin = 20.944267439546 |  erot = 22.9484421314402 | edyn = 43.8927095709862 | ebond = 8.33077097374187 | eexcv = 0.122419375702333 | estk = -144.050006156239 | ehbond = -10.1827031110413 | exstk = -20.8471879045287 | ecoaxstk = 0 | edh = 5.81365557767083 | epot = -160.813051244694 | etot = -116.920341673708
-3300  ekin = 24.5155427058935 |  erot = 20.6693879636862 | edyn = 45.1849306695797 | ebond = 7.74952730046059 | eexcv = 0.106683956765832 | estk = -145.732829131253 | ehbond = -8.96177239886899 | exstk = -22.0135289084677 | ecoaxstk = 0 | edh = 5.81484125041905 | epot = -163.037077930945 | etot = -117.852147261365
-3400  ekin = 22.4011927915096 |  erot = 22.885988381775 | edyn = 45.2871811732846 | ebond = 6.61379154040666 | eexcv = 0 | estk = -144.202037528498 | ehbond = -10.4763391988548 | exstk = -20.3938350680873 | ecoaxstk = 0 | edh = 5.85152521966256 | epot = -162.606895035371 | etot = -117.319713862086
-3500  ekin = 21.8170989555783 |  erot = 21.3413126843823 | edyn = 43.1584116399606 | ebond = 7.18852505074787 | eexcv = 0.00475597421199904 | estk = -142.129552436699 | ehbond = -10.6786616875634 | exstk = -20.7851269486588 | ecoaxstk = 0 | edh = 5.74692640572211 | epot = -160.65313364224 | etot = -117.494722002279
-3600  ekin = 20.9233463234567 |  erot = 20.6154894366409 | edyn = 41.5388357600975 | ebond = 6.62435109502515 | eexcv = 0 | estk = -142.84036883819 | ehbond = -10.7543348435518 | exstk = -19.2696156307813 | ecoaxstk = 0 | edh = 5.76368745510186 | epot = -160.476280762396 | etot = -118.937445002298
-3700  ekin = 22.3961885401829 |  erot = 25.5686684011569 | edyn = 47.9648569413398 | ebond = 7.26461665845749 | eexcv = 0 | estk = -142.613485897822 | ehbond = -11.0319831602771 | exstk = -20.6139250188844 | ecoaxstk = 0 | edh = 5.79505404265323 | epot = -161.199723375873 | etot = -113.234866434533
-3800  ekin = 21.1256330225613 |  erot = 24.6202954409003 | edyn = 45.7459284634617 | ebond = 7.34036417996207 | eexcv = 0 | estk = -139.421335137986 | ehbond = -10.7273828463826 | exstk = -21.3089229372167 | ecoaxstk = 0 | edh = 5.84825295299238 | epot = -158.269023788631 | etot = -112.52309532517
-3900  ekin = 24.0019188102936 |  erot = 21.7523638175739 | edyn = 45.7542826278675 | ebond = 7.24067753796073 | eexcv = 0.0173920570346826 | estk = -142.659246963959 | ehbond = -8.5302256094683 | exstk = -20.5527444758624 | ecoaxstk = 0 | edh = 5.85304045677641 | epot = -158.631106997518 | etot = -112.876824369651
-4000  ekin = 20.4222652611949 |  erot = 21.0829758772066 | edyn = 41.5052411384015 | ebond = 7.88263992328887 | eexcv = 0.0519044690383702 | estk = -142.292916108438 | ehbond = -9.50436952884539 | exstk = -20.8945314392727 | ecoaxstk = 0 | edh = 5.80650340192295 | epot = -158.950769282306 | etot = -117.445528143904
-4100  ekin = 23.9833218305483 |  erot = 21.3900088767904 | edyn = 45.3733307073387 | ebond = 6.04032195983607 | eexcv = 0.239965533816822 | estk = -141.37723913163 | ehbond = -12.6910349219461 | exstk = -20.4489258322763 | ecoaxstk = 0 | edh = 5.87384897957481 | epot = -162.363063412625 | etot = -116.989732705286
-4200  ekin = 22.2684858808651 |  erot = 23.5826267586839 | edyn = 45.851112639549 | ebond = 6.52574046883101 | eexcv = 0 | estk = -141.440075538753 | ehbond = -12.724433017965 | exstk = -22.3358085938952 | ecoaxstk = 0 | edh = 5.92220649930537 | epot = -164.052370182477 | etot = -118.201257542928
-4300  ekin = 21.3214189758772 |  erot = 23.0077932854014 | edyn = 44.3292122612786 | ebond = 6.45432360883303 | eexcv = 0.000718502587158836 | estk = -140.583336491915 | ehbond = -13.3765689310774 | exstk = -23.7946108638202 | ecoaxstk = 0 | edh = 5.95213939679048 | epot = -165.347334778602 | etot = -121.018122517323
-4400  ekin = 21.3969186971119 |  erot = 23.8532091265087 | edyn = 45.2501278236206 | ebond = 6.73224799637677 | eexcv = 0.0317719794706454 | estk = -140.929877703492 | ehbond = -12.8029025444895 | exstk = -21.5784427679914 | ecoaxstk = 0 | edh = 5.95293117533523 | epot = -162.59427186479 | etot = -117.34414404117
-4500  ekin = 22.4037895498064 |  erot = 20.1740512341656 | edyn = 42.577840783972 | ebond = 8.48425810529845 | eexcv = 0 | estk = -140.538277027855 | ehbond = -12.69704965376 | exstk = -21.4474037568048 | ecoaxstk = 0 | edh = 5.87823539386659 | epot = -160.320236939255 | etot = -117.742396155283
-4600  ekin = 21.9118970473835 |  erot = 21.8502687056819 | edyn = 43.7621657530654 | ebond = 6.84084340832572 | eexcv = 0 | estk = -137.713896578833 | ehbond = -13.9154252586447 | exstk = -22.408129157145 | ecoaxstk = 0 | edh = 5.77322264778599 | epot = -161.423384938511 | etot = -117.661219185446
-4700  ekin = 21.9389149824545 |  erot = 22.7847568862735 | edyn = 44.7236718687281 | ebond = 6.67552837964053 | eexcv = 0 | estk = -137.941731365189 | ehbond = -14.3226275879952 | exstk = -19.3928633404996 | ecoaxstk = 0 | edh = 5.72876020127112 | epot = -159.252933712772 | etot = -114.529261844044
-4800  ekin = 22.3980707741553 |  erot = 22.3055297265364 | edyn = 44.7036005006917 | ebond = 7.99276716365071 | eexcv = 0 | estk = -141.554462173716 | ehbond = -15.654839767694 | exstk = -18.9610046204776 | ecoaxstk = 0 | edh = 5.72323873449144 | epot = -162.454300663745 | etot = -117.750700163053
-4900  ekin = 20.6555323859599 |  erot = 22.3525036744701 | edyn = 43.00803606043 | ebond = 7.43298583227286 | eexcv = 0.27887205782585 | estk = -138.303004710092 | ehbond = -14.9130885037148 | exstk = -19.2691460099601 | ecoaxstk = 0 | edh = 5.6095048293348 | epot = -159.163876504334 | etot = -116.155840443904
-5000  ekin = 21.3127884220934 |  erot = 23.0078430221145 | edyn = 44.3206314442078 | ebond = 7.19261206570576 | eexcv = 0.0174183688974713 | estk = -139.039826922685 | ehbond = -15.9403363423485 | exstk = -22.297683176177 | ecoaxstk = 0 | edh = 5.56148456438713 | epot = -164.50633144222 | etot = -120.185699998012
-5100  ekin = 21.7584933866378 |  erot = 19.8465178181324 | edyn = 41.6050112047702 | ebond = 6.23708100335361 | eexcv = 0 | estk = -142.155707356788 | ehbond = -12.52260175129 | exstk = -21.6832587920716 | ecoaxstk = 0 | edh = 5.57244474471934 | epot = -164.552042152077 | etot = -122.947030947307
-5200  ekin = 23.5025833979203 |  erot = 20.9171268429741 | edyn = 44.4197102408943 | ebond = 6.21805068115026 | eexcv = 0.0930318301162196 | estk = -140.944097953954 | ehbond = -13.9086787489004 | exstk = -22.2439450480348 | ecoaxstk = 0 | edh = 5.71522569518613 | epot = -165.070413544437 | etot = -120.650703303542
-5300  ekin = 24.6723833083837 |  erot = 18.7174863560577 | edyn = 43.3898696644414 | ebond = 7.57276505061374 | eexcv = 0.0436674884029773 | estk = -144.310970611674 | ehbond = -14.8974136896342 | exstk = -22.7988818654612 | ecoaxstk = 0 | edh = 5.61303880555556 | epot = -168.777794822197 | etot = -125.387925157755
-5400  ekin = 22.3916047030825 |  erot = 20.2798717916886 | edyn = 42.6714764947712 | ebond = 6.12498450420426 | eexcv = 0 | estk = -141.257327382611 | ehbond = -15.2909560586887 | exstk = -23.2826270551657 | ecoaxstk = 0 | edh = 5.52023625286361 | epot = -168.185689739398 | etot = -125.514213244626
-5500  ekin = 23.0705695177225 |  erot = 19.7319561602276 | edyn = 42.8025256779501 | ebond = 6.47031187367981 | eexcv = 0 | estk = -144.15386848877 | ehbond = -13.9401233745644 | exstk = -21.9497268638274 | ecoaxstk = 0 | edh = 5.64863532861958 | epot = -167.924771524863 | etot = -125.122245846913
-5600  ekin = 20.5854851813301 |  erot = 21.4058873479701 | edyn = 41.9913725293002 | ebond = 6.90714472238742 | eexcv = 0 | estk = -140.465330094815 | ehbond = -14.3305150366356 | exstk = -21.2805595431117 | ecoaxstk = 0 | edh = 5.76419998255943 | epot = -163.405059969615 | etot = -121.413687440315
-5700  ekin = 20.0234333685099 |  erot = 24.3177991170578 | edyn = 44.3412324855677 | ebond = 7.5481442867933 | eexcv = 0.107201307706297 | estk = -147.022625613381 | ehbond = -14.6310487129678 | exstk = -21.2126047916187 | ecoaxstk = 0 | edh = 5.79541663950696 | epot = -169.415516883961 | etot = -125.074284398394
-5800  ekin = 18.7970224890296 |  erot = 22.1049059269024 | edyn = 40.9019284159321 | ebond = 5.45407381372861 | eexcv = 0.141717096157853 | estk = -144.109282273889 | ehbond = -14.5706502457378 | exstk = -22.3360811614011 | ecoaxstk = 0 | edh = 5.88281222203825 | epot = -169.537410549103 | etot = -128.635482133171
-5900  ekin = 20.6646407029859 |  erot = 21.5581065217209 | edyn = 42.2227472247068 | ebond = 5.71259879375928 | eexcv = 0 | estk = -142.578449654802 | ehbond = -14.8692585004495 | exstk = -22.1898268858823 | ecoaxstk = 0 | edh = 5.75695841182142 | epot = -168.167977835553 | etot = -125.945230610847
-6000  ekin = 22.6630210282271 |  erot = 21.1993642382324 | edyn = 43.8623852664595 | ebond = 7.09774594125562 | eexcv = 0 | estk = -142.936006599275 | ehbond = -16.44348337125 | exstk = -22.6454883649389 | ecoaxstk = 0 | edh = 5.67978748362589 | epot = -169.247444910582 | etot = -125.385059644123
-6100  ekin = 21.354660573016 |  erot = 20.7340091702957 | edyn = 42.0886697433117 | ebond = 5.94049935652542 | eexcv = 0 | estk = -141.80357437501 | ehbond = -15.4670292777014 | exstk = -22.0087701588436 | ecoaxstk = 0 | edh = 5.6360871997087 | epot = -167.702787255321 | etot = -125.614117512009
-6200  ekin = 23.1622881447165 |  erot = 23.7480613386152 | edyn = 46.9103494833317 | ebond = 6.73127437010975 | eexcv = 0 | estk = -141.995112615936 | ehbond = -15.1705341079977 | exstk = -22.4231930829074 | ecoaxstk = 0 | edh = 5.54742424933954 | epot = -167.310141187392 | etot = -120.39979170406
-6300  ekin = 20.913357090233 |  erot = 21.6666547394269 | edyn = 42.5800118296599 | ebond = 7.4910894262656 | eexcv = 0 | estk = -140.223519813586 | ehbond = -14.5165832941608 | exstk = -22.5205167901957 | ecoaxstk = 0 | edh = 5.63007487982855 | epot = -164.139455591849 | etot = -121.559443762189
-6400  ekin = 23.0451495360828 |  erot = 22.1830571329518 | edyn = 45.2282066690346 | ebond = 6.84291884994018 | eexcv = 0 | estk = -142.382631515215 | ehbond = -14.834284846384 | exstk = -21.8197207010941 | ecoaxstk = 0 | edh = 5.60796089335742 | epot = -166.585757319396 | etot = -121.357550650361
-6500  ekin = 19.8659824662603 |  erot = 23.1651967073989 | edyn = 43.0311791736592 | ebond = 7.16399724119384 | eexcv = 0 | estk = -142.351677321725 | ehbond = -15.5528886780495 | exstk = -22.5099020848706 | ecoaxstk = 0 | edh = 5.61253120177858 | epot = -167.637939641673 | etot = -124.606760468014
-6600  ekin = 21.9955844721325 |  erot = 21.3348189516813 | edyn = 43.3304034238138 | ebond = 8.01882327590485 | eexcv = 0 | estk = -141.85184627303 | ehbond = -16.2062496466343 | exstk = -21.9983050952062 | ecoaxstk = 0 | edh = 5.59873243999605 | epot = -166.438845298969 | etot = -123.108441875155
-6700  ekin = 20.0164174973632 |  erot = 21.7956561328545 | edyn = 41.8120736302177 | ebond = 7.84983003500294 | eexcv = 0.0982633127238596 | estk = -140.299499288273 | ehbond = -15.8249787069165 | exstk = -21.1841433232566 | ecoaxstk = 0 | edh = 5.58061301077373 | epot = -163.779914959946 | etot = -121.967841329728
-6800  ekin = 22.9036511712398 |  erot = 26.038055672919 | edyn = 48.9417068441587 | ebond = 7.85604690358849 | eexcv = 0.00194117993349226 | estk = -141.020384190319 | ehbond = -17.4285080407867 | exstk = -23.6394762509731 | ecoaxstk = 0 | edh = 5.61165930644956 | epot = -168.618721092107 | etot = -119.677014247948
-6900  ekin = 20.7129510201191 |  erot = 24.7348153932864 | edyn = 45.4477664134054 | ebond = 7.48137185178993 | eexcv = 0 | estk = -140.203619512189 | ehbond = -17.9833404801722 | exstk = -20.9469967915501 | ecoaxstk = 0 | edh = 5.73316066133921 | epot = -165.919424270783 | etot = -120.471657857377
-7000  ekin = 20.9068980708255 |  erot = 23.6161450294708 | edyn = 44.5230431002963 | ebond = 5.43599975502968 | eexcv = 0.222624368887971 | estk = -137.907628254712 | ehbond = -14.8883041507582 | exstk = -23.3852778799697 | ecoaxstk = 0 | edh = 5.6349791271389 | epot = -164.887607034383 | etot = -120.364563934087
-7100  ekin = 24.2614081457683 |  erot = 20.9640305434475 | edyn = 45.2254386892158 | ebond = 7.05342550525557 | eexcv = 0 | estk = -140.826347510945 | ehbond = -15.9021007515653 | exstk = -22.2307766217073 | ecoaxstk = 0 | edh = 5.69482534836053 | epot = -166.210974030602 | etot = -120.985535341386
-7200  ekin = 24.7194427737485 |  erot = 21.012216625093 | edyn = 45.7316593988415 | ebond = 6.67653533869157 | eexcv = 0 | estk = -141.985766519668 | ehbond = -17.2500152202768 | exstk = -21.9844361628589 | ecoaxstk = 0 | edh = 5.75385490244711 | epot = -168.789827661665 | etot = -123.058168262824
-7300  ekin = 21.5140513800944 |  erot = 19.3979174520158 | edyn = 40.9119688321101 | ebond = 7.30403209812505 | eexcv = 0.117829332264978 | estk = -139.623785557535 | ehbond = -16.2499654389009 | exstk = -21.7666956172658 | ecoaxstk = 0 | edh = 5.78207700785786 | epot = -164.436508175454 | etot = -123.524539343344
-7400  ekin = 20.44207071577 |  erot = 22.5371655714683 | edyn = 42.9792362872383 | ebond = 7.39290159017679 | eexcv = 0.218456448988994 | estk = -141.315562629114 | ehbond = -17.673177516738 | exstk = -20.2759058615635 | ecoaxstk = 0 | edh = 5.76300794579356 | epot = -165.890280022456 | etot = -122.911043735217
-7500  ekin = 20.938015219269 |  erot = 21.0636092441999 | edyn = 42.0016244634689 | ebond = 5.15661956138694 | eexcv = 0 | estk = -142.32491489172 | ehbond = -17.1156732992437 | exstk = -20.2219366425574 | ecoaxstk = 0 | edh = 5.81222445034738 | epot = -168.693680821787 | etot = -126.692056358318
-7600  ekin = 22.10435030041 |  erot = 20.8990887998517 | edyn = 43.0034391002617 | ebond = 8.30074083993301 | eexcv = 0 | estk = -143.503900008516 | ehbond = -19.1636654160478 | exstk = -20.4396115889303 | ecoaxstk = 0 | edh = 5.96194207779288 | epot = -168.844494095768 | etot = -125.841054995507
-7700  ekin = 24.1406901328668 |  erot = 23.2919991400841 | edyn = 47.4326892729509 | ebond = 6.09888738485776 | eexcv = 0.0198681892943271 | estk = -141.257568291488 | ehbond = -17.9257542056302 | exstk = -20.1048511042367 | ecoaxstk = 0 | edh = 5.93052686460796 | epot = -167.238891162595 | etot = -119.806201889644
-7800  ekin = 23.5519216377977 |  erot = 21.9833340924475 | edyn = 45.5352557302452 | ebond = 7.20013069533746 | eexcv = 0.0295961400765904 | estk = -142.33193284033 | ehbond = -17.437782512826 | exstk = -22.0972356688399 | ecoaxstk = 0 | edh = 5.89667490510196 | epot = -168.74054928148 | etot = -123.205293551235
-7900  ekin = 19.4953114999168 |  erot = 23.1615600054046 | edyn = 42.6568715053214 | ebond = 8.47887265442949 | eexcv = 0 | estk = -144.197993179462 | ehbond = -16.0015393875597 | exstk = -21.4060612347875 | ecoaxstk = 0 | edh = 5.82941437180077 | epot = -167.297306775579 | etot = -124.640435270258
-8000  ekin = 20.7813737580538 |  erot = 22.4135074303702 | edyn = 43.194881188424 | ebond = 5.95612167989023 | eexcv = 0.118540765196494 | estk = -139.862821639167 | ehbond = -16.2596586588278 | exstk = -20.404664048553 | ecoaxstk = 0 | edh = 5.76340542327426 | epot = -164.689076478187 | etot = -121.494195289763
-8100  ekin = 23.4859829840107 |  erot = 21.168921848524 | edyn = 44.6549048325347 | ebond = 7.18429502373912 | eexcv = 0.00252002879124234 | estk = -142.369502344674 | ehbond = -17.8321917231946 | exstk = -21.6810360569451 | ecoaxstk = 0 | edh = 5.71730559693632 | epot = -168.978609475347 | etot = -124.323704642812
-8200  ekin = 21.1755664917152 |  erot = 21.8100394966656 | edyn = 42.9856059883807 | ebond = 7.78295070878093 | eexcv = 0 | estk = -140.515605578058 | ehbond = -15.7112002689414 | exstk = -21.4431172063016 | ecoaxstk = 0 | edh = 5.7014484192249 | epot = -164.185523925295 | etot = -121.199917936914
-8300  ekin = 19.7135995805376 |  erot = 22.6898765006052 | edyn = 42.4034760811428 | ebond = 6.97707922651245 | eexcv = 0.205388303334456 | estk = -139.812364320568 | ehbond = -17.4238466803917 | exstk = -20.4909427948774 | ecoaxstk = 0 | edh = 5.69648291752726 | epot = -164.848203348463 | etot = -122.44472726732
-8400  ekin = 22.4271993535403 |  erot = 23.0238541537233 | edyn = 45.4510535072636 | ebond = 7.16900124174035 | eexcv = 0.0608211377825279 | estk = -144.758120974179 | ehbond = -16.0694192072275 | exstk = -22.2243346558145 | ecoaxstk = 0 | edh = 5.74741217941597 | epot = -170.074640278282 | etot = -124.623586771018
-8500  ekin = 21.5725856647901 |  erot = 21.5404066102633 | edyn = 43.1129922750534 | ebond = 6.81637633342888 | eexcv = 0.0593044140193514 | estk = -143.689202159351 | ehbond = -15.9880150503672 | exstk = -20.6018193693217 | ecoaxstk = 0 | edh = 5.74113758715346 | epot = -167.662218244438 | etot = -124.549225969385
-8600  ekin = 24.29346734765 |  erot = 23.1186831958665 | edyn = 47.4121505435164 | ebond = 6.51894640503856 | eexcv = 0.00733425278347161 | estk = -141.771456387459 | ehbond = -15.7934723917986 | exstk = -21.2180435294929 | ecoaxstk = 0 | edh = 5.65346814945609 | epot = -166.603223501472 | etot = -119.191072957956
-8700  ekin = 21.9594679202501 |  erot = 25.2649305011287 | edyn = 47.2243984213788 | ebond = 7.03098245152434 | eexcv = 0.0721010859663584 | estk = -139.701127159958 | ehbond = -18.4416258640134 | exstk = -21.3334417379653 | ecoaxstk = 0 | edh = 5.70815492341364 | epot = -166.664956301033 | etot = -119.440557879654
-8800  ekin = 26.5608104889112 |  erot = 22.4415749944864 | edyn = 49.0023854833976 | ebond = 6.90878165874273 | eexcv = 0.00159226700455032 | estk = -142.893855848454 | ehbond = -15.1512136737998 | exstk = -21.119152061808 | ecoaxstk = 0 | edh = 5.77570562884258 | epot = -166.478142029472 | etot = -117.475756546074
-8900  ekin = 19.6787636880713 |  erot = 20.6786799161138 | edyn = 40.3574436041851 | ebond = 6.58914869671706 | eexcv = 0.0335811852385959 | estk = -139.861388613912 | ehbond = -15.9914690192744 | exstk = -21.3228836946066 | ecoaxstk = 0 | edh = 5.76636076209868 | epot = -164.786650683739 | etot = -124.429207079554
-9000  ekin = 22.1202730078923 |  erot = 21.6641115635092 | edyn = 43.7843845714015 | ebond = 6.07631279605491 | eexcv = 0 | estk = -140.092583525391 | ehbond = -16.1090340969465 | exstk = -21.4664029029416 | ecoaxstk = 0 | edh = 5.81219079218377 | epot = -165.779516937041 | etot = -121.995132365639
-9100  ekin = 21.5218610303638 |  erot = 23.0611284297088 | edyn = 44.5829894600726 | ebond = 7.78014955159309 | eexcv = 0.0413343907096373 | estk = -146.347132355232 | ehbond = -15.9724130335271 | exstk = -23.6091079435095 | ecoaxstk = 0 | edh = 5.94545143182186 | epot = -172.161717958144 | etot = -127.578728498071
-9200  ekin = 20.5759998430549 |  erot = 20.3317901125922 | edyn = 40.9077899556471 | ebond = 5.39994496917119 | eexcv = 0.0924800702319917 | estk = -143.838036219688 | ehbond = -18.1898389080341 | exstk = -22.8875595063359 | ecoaxstk = 0 | edh = 5.92590916869422 | epot = -173.497100425961 | etot = -132.589310470314
-9300  ekin = 20.8948073186962 |  erot = 22.2881552307641 | edyn = 43.1829625494603 | ebond = 6.88557795836125 | eexcv = 0 | estk = -145.435500024816 | ehbond = -16.9998109722476 | exstk = -22.4404858270212 | ecoaxstk = 0 | edh = 5.88889317514602 | epot = -172.101325690578 | etot = -128.918363141117
-9400  ekin = 20.8396247182101 |  erot = 23.8028103462508 | edyn = 44.642435064461 | ebond = 7.15360030757195 | eexcv = 0 | estk = -145.199731939822 | ehbond = -17.2127264389961 | exstk = -22.5240337168404 | ecoaxstk = 0 | edh = 5.79712924499549 | epot = -171.985762543091 | etot = -127.34332747863
-9500  ekin = 22.5806304344868 |  erot = 20.5044599858707 | edyn = 43.0850904203575 | ebond = 6.29870878907 | eexcv = 0.0129295976769479 | estk = -142.859535258515 | ehbond = -17.0777736941056 | exstk = -21.0953940451492 | ecoaxstk = 0 | edh = 5.725314482116 | epot = -168.995750128906 | etot = -125.910659708549
-9600  ekin = 21.5055426569454 |  erot = 21.6426260115107 | edyn = 43.1481686684561 | ebond = 7.34515330480571 | eexcv = 0.0576069665262903 | estk = -141.14911423651 | ehbond = -15.9775397479056 | exstk = -22.2040121199009 | ecoaxstk = 0 | edh = 5.67846779931704 | epot = -166.249438033667 | etot = -123.101269365211
-9700  ekin = 21.3759177326968 |  erot = 24.1221937896417 | edyn = 45.4981115223386 | ebond = 7.4685221030162 | eexcv = 0.00811971374335162 | estk = -139.825396167227 | ehbond = -19.0538644129527 | exstk = -22.8399449562845 | ecoaxstk = 0 | edh = 5.61115005805273 | epot = -168.631413661652 | etot = -123.133302139313
-9800  ekin = 21.0030230018696 |  erot = 19.8770063861236 | edyn = 40.8800293879932 | ebond = 6.20149292779729 | eexcv = 0 | estk = -138.274459820236 | ehbond = -18.6222387237013 | exstk = -20.9191844880933 | ecoaxstk = 0 | edh = 5.51764292379493 | epot = -166.096747180438 | etot = -125.216717792445
-9900  ekin = 23.2908866812573 |  erot = 21.5198728806464 | edyn = 44.8107595619037 | ebond = 7.60791127072994 | eexcv = 0 | estk = -140.40552522288 | ehbond = -18.5774703389379 | exstk = -22.6125611190393 | ecoaxstk = 0 | edh = 5.51206961842086 | epot = -168.475575791706 | etot = -123.664816229803
-10000  ekin = 22.814894274243 |  erot = 22.054520257749 | edyn = 44.869414531992 | ebond = 7.34326272734521 | eexcv = 0 | estk = -138.407474138046 | ehbond = -18.2489623438703 | exstk = -22.3706311062527 | ecoaxstk = 0 | edh = 5.52739005745694 | epot = -166.156414803367 | etot = -121.287000271375
-10100  ekin = 21.9578362511875 |  erot = 21.3891190827007 | edyn = 43.3469553338882 | ebond = 7.29036633265639 | eexcv = 0 | estk = -138.756950648249 | ehbond = -18.9769800984874 | exstk = -21.1426462211361 | ecoaxstk = 0 | edh = 5.57989460185425 | epot = -166.006316033362 | etot = -122.659360699473
-10200  ekin = 21.6802257461122 |  erot = 22.1752003544021 | edyn = 43.8554261005143 | ebond = 6.88770561727326 | eexcv = 0 | estk = -139.101515348358 | ehbond = -17.8380918835567 | exstk = -20.5852700546368 | ecoaxstk = 0 | edh = 5.75750694602523 | epot = -164.879664723253 | etot = -121.024238622739
-10300  ekin = 21.7110511302271 |  erot = 19.6434461660418 | edyn = 41.3544972962689 | ebond = 6.80787122410251 | eexcv = 0.000155138246404392 | estk = -137.762489027437 | ehbond = -18.2430314442305 | exstk = -21.4605634657653 | ecoaxstk = 0 | edh = 5.74193906310272 | epot = -164.916118511982 | etot = -123.561621215713
-10400  ekin = 20.7457006025005 |  erot = 22.7107894129037 | edyn = 43.4564900154041 | ebond = 7.15905893652656 | eexcv = 0 | estk = -136.754654802999 | ehbond = -19.9235982173256 | exstk = -21.1262078342925 | ecoaxstk = 0 | edh = 5.75482529996325 | epot = -164.890576618127 | etot = -121.434086602723
-10500  ekin = 20.3220048451656 |  erot = 23.8542278318223 | edyn = 44.1762326769879 | ebond = 6.55829707791681 | eexcv = 0 | estk = -140.422139939875 | ehbond = -19.3301620473068 | exstk = -22.1795376676741 | ecoaxstk = 0 | edh = 5.75630650292972 | epot = -169.617236074009 | etot = -125.441003397021
-10600  ekin = 20.297076941292 |  erot = 21.7094111478699 | edyn = 42.0064880891618 | ebond = 7.75444417416164 | eexcv = 0 | estk = -140.97287448079 | ehbond = -17.9068666971804 | exstk = -21.4603490782927 | ecoaxstk = 0 | edh = 5.70236219684655 | epot = -166.883283885255 | etot = -124.876795796093
-10700  ekin = 21.7070047911652 |  erot = 21.6870052706525 | edyn = 43.3940100618177 | ebond = 7.60862839572512 | eexcv = 0.00807120970429981 | estk = -141.342293619165 | ehbond = -16.931594626831 | exstk = -21.1811514099704 | ecoaxstk = 0 | edh = 5.79946336608629 | epot = -166.038876684451 | etot = -122.644866622633
-10800  ekin = 23.5344431444188 |  erot = 21.6286046135099 | edyn = 45.1630477579286 | ebond = 6.14142733188619 | eexcv = 0.134732342029906 | estk = -138.711230637183 | ehbond = -20.7894427136436 | exstk = -20.9226754376327 | ecoaxstk = 0 | edh = 5.77056126213885 | epot = -168.376627852404 | etot = -123.213580094476
-10900  ekin = 22.9068339647335 |  erot = 22.2228759599807 | edyn = 45.1297099247142 | ebond = 6.05952736944622 | eexcv = 0 | estk = -140.015877169162 | ehbond = -17.8628507509346 | exstk = -21.7642995419617 | ecoaxstk = 0 | edh = 5.70767960771442 | epot = -167.875820484897 | etot = -122.746110560183
-11000  ekin = 23.3226521946919 |  erot = 20.1496585457226 | edyn = 43.4723107404145 | ebond = 7.88694476024059 | eexcv = 0 | estk = -138.385057633807 | ehbond = -19.7190431332561 | exstk = -22.0009768592985 | ecoaxstk = 0 | edh = 5.78017669749535 | epot = -166.437956168626 | etot = -122.965645428211
-11100  ekin = 25.0585864509521 |  erot = 21.2670972984628 | edyn = 46.3256837494149 | ebond = 7.59944064292415 | eexcv = 0.00637183366078385 | estk = -140.681694021832 | ehbond = -18.6803201434251 | exstk = -21.4381588011709 | ecoaxstk = 0 | edh = 5.79555815784744 | epot = -167.398802331995 | etot = -121.07311858258
-11200  ekin = 24.9948617733781 |  erot = 21.9849527615946 | edyn = 46.9798145349727 | ebond = 7.52984976133599 | eexcv = 0.0255169010126767 | estk = -139.563038985956 | ehbond = -19.4548777002053 | exstk = -21.982255498757 | ecoaxstk = 0 | edh = 5.58987244402039 | epot = -167.85493307855 | etot = -120.875118543577
-11300  ekin = 24.5885539517324 |  erot = 22.1460072106469 | edyn = 46.7345611623793 | ebond = 8.79080615122423 | eexcv = 0 | estk = -139.768447557162 | ehbond = -18.9442847462189 | exstk = -22.8920606562588 | ecoaxstk = 0 | edh = 5.51057573703618 | epot = -167.303411071379 | etot = -120.568849909
-11400  ekin = 22.6032250078618 |  erot = 22.4555177400012 | edyn = 45.058742747863 | ebond = 7.86846291352356 | eexcv = 0.0351298227216783 | estk = -140.272450149666 | ehbond = -19.6035001763034 | exstk = -21.5695741708831 | ecoaxstk = 0 | edh = 5.48789200570242 | epot = -168.054039754905 | etot = -122.995297007042
-11500  ekin = 22.4734633342143 |  erot = 24.9289185141846 | edyn = 47.4023818483989 | ebond = 8.27872570302731 | eexcv = 0 | estk = -140.375831887767 | ehbond = -19.4601498374533 | exstk = -21.7144093797779 | ecoaxstk = 0 | edh = 5.57332236869901 | epot = -167.698343033271 | etot = -120.295961184872
-11600  ekin = 21.3283949552607 |  erot = 21.2050772815867 | edyn = 42.5334722368474 | ebond = 7.3226488908946 | eexcv = 0 | estk = -137.938714272919 | ehbond = -21.0432310775925 | exstk = -22.4760106175771 | ecoaxstk = 0 | edh = 5.60288620560448 | epot = -168.532420871589 | etot = -125.998948634742
-11700  ekin = 22.2389520503376 |  erot = 21.5097488959611 | edyn = 43.7487009462987 | ebond = 6.6460771577108 | eexcv = 0.0816568222248546 | estk = -138.991649503198 | ehbond = -22.2117305099879 | exstk = -22.0406740445558 | ecoaxstk = 0 | edh = 5.62844185149349 | epot = -170.887878226313 | etot = -127.139177280014
-11800  ekin = 21.5566894646988 |  erot = 21.7613242194407 | edyn = 43.3180136841395 | ebond = 6.21119145965715 | eexcv = 0 | estk = -138.905679717882 | ehbond = -22.1003139861555 | exstk = -21.864105082183 | ecoaxstk = 0 | edh = 5.58483240084236 | epot = -171.074074925721 | etot = -127.756061241582
-11900  ekin = 21.2119922262855 |  erot = 20.7454376300093 | edyn = 41.9574298562948 | ebond = 7.30724512699496 | eexcv = 0.0213625994439216 | estk = -142.185233012105 | ehbond = -22.2121498256954 | exstk = -20.1111937328789 | ecoaxstk = 0 | edh = 5.75629032183596 | epot = -171.423678522404 | etot = -129.46624866611
-12000  ekin = 21.4795761915871 |  erot = 21.9160139376152 | edyn = 43.3955901292023 | ebond = 7.72769456125259 | eexcv = 0 | estk = -139.763375768371 | ehbond = -24.9245079680249 | exstk = -21.6307815547162 | ecoaxstk = 0 | edh = 5.64069800399786 | epot = -172.950272725861 | etot = -129.554682596659
-12100  ekin = 21.5083572907553 |  erot = 21.9362450703649 | edyn = 43.4446023611202 | ebond = 7.37327475107126 | eexcv = 0.030760873213991 | estk = -138.848943680677 | ehbond = -23.8720501935495 | exstk = -22.890834345486 | ecoaxstk = 0 | edh = 5.56247223790304 | epot = -172.645320357524 | etot = -129.200717996404
-12200  ekin = 20.5772056235655 |  erot = 22.1126988254324 | edyn = 42.6899044489979 | ebond = 5.97056272019195 | eexcv = 0.0851521020256981 | estk = -138.43464407542 | ehbond = -22.7668302875495 | exstk = -21.5150238898536 | ecoaxstk = 0 | edh = 5.66699423047278 | epot = -170.993789200132 | etot = -128.303884751134
-12300  ekin = 20.7995762840417 |  erot = 23.2002982546474 | edyn = 43.9998745386891 | ebond = 7.29040719939488 | eexcv = 3.57739581123272e-05 | estk = -139.370390897981 | ehbond = -22.4390555259992 | exstk = -22.9456755872056 | ecoaxstk = 0 | edh = 5.71507471040017 | epot = -171.749604327433 | etot = -127.749729788744
-12400  ekin = 20.2353799790201 |  erot = 22.6713737085881 | edyn = 42.9067536876082 | ebond = 7.65982362053022 | eexcv = 0.100815599875134 | estk = -138.499626123999 | ehbond = -22.6137752138053 | exstk = -22.1782378318587 | ecoaxstk = 0 | edh = 5.68909155709058 | epot = -169.841908392167 | etot = -126.935154704559
-12500  ekin = 25.4469713616727 |  erot = 24.2145319013092 | edyn = 49.661503262982 | ebond = 6.61849260156598 | eexcv = 0 | estk = -142.916091429174 | ehbond = -22.5084290053004 | exstk = -22.7730909725893 | ecoaxstk = 0 | edh = 5.66270632660215 | epot = -175.916412478896 | etot = -126.254909215914
-12600  ekin = 21.0712190191645 |  erot = 22.4368780836607 | edyn = 43.5080971028252 | ebond = 7.73619318705861 | eexcv = 0 | estk = -139.146159075716 | ehbond = -23.3456866725751 | exstk = -22.3397886496035 | ecoaxstk = 0 | edh = 5.62366523555364 | epot = -171.471775975282 | etot = -127.963678872457
-12700  ekin = 22.9107568878553 |  erot = 24.1358013012965 | edyn = 47.0465581891518 | ebond = 6.98456705696713 | eexcv = 0 | estk = -141.501293791473 | ehbond = -24.0973602529528 | exstk = -21.6802839682222 | ecoaxstk = 0 | edh = 5.56814273572756 | epot = -174.726228219953 | etot = -127.679670030801
-12800  ekin = 24.2694941901969 |  erot = 21.8719307440826 | edyn = 46.1414249342795 | ebond = 7.265013225783 | eexcv = 0 | estk = -137.147556179621 | ehbond = -21.970101052622 | exstk = -24.0279243489009 | ecoaxstk = 0 | edh = 5.47270589065916 | epot = -170.407862464702 | etot = -124.266437530422
-12900  ekin = 23.9242969595406 |  erot = 21.4835997029214 | edyn = 45.407896662462 | ebond = 7.22153219540884 | eexcv = 0.0228553459266533 | estk = -132.726642778516 | ehbond = -22.723697588157 | exstk = -22.7914451164754 | ecoaxstk = 0 | edh = 5.49574395601524 | epot = -165.501653985798 | etot = -120.093757323336
-13000  ekin = 22.4354923284768 |  erot = 21.8908678802208 | edyn = 44.3263602086976 | ebond = 7.37254451011655 | eexcv = 0 | estk = -134.168173590467 | ehbond = -23.9913708244404 | exstk = -22.4741755406416 | ecoaxstk = 0 | edh = 5.58023640426371 | epot = -167.680939041168 | etot = -123.354578832471
-13100  ekin = 20.3592085793293 |  erot = 23.007210059345 | edyn = 43.3664186386742 | ebond = 8.11545500803901 | eexcv = 0.0515681931795631 | estk = -140.377096190204 | ehbond = -25.3946644422903 | exstk = -23.1973341991884 | ecoaxstk = 0 | edh = 5.6069196951795 | epot = -175.195151935284 | etot = -131.82873329661
-13200  ekin = 23.0992811319816 |  erot = 21.9428245153784 | edyn = 45.04210564736 | ebond = 7.00771181705392 | eexcv = 0 | estk = -142.843988308873 | ehbond = -24.4845945727298 | exstk = -22.3877902590289 | ecoaxstk = 0 | edh = 5.63313056681916 | epot = -177.075530756758 | etot = -132.033425109398
-13300  ekin = 22.058330826916 |  erot = 22.2835826232096 | edyn = 44.3419134501256 | ebond = 6.81817503223113 | eexcv = 0.0153800451545728 | estk = -142.228900080102 | ehbond = -22.4397659100128 | exstk = -22.7866361530327 | ecoaxstk = 0 | edh = 5.68825476938554 | epot = -174.933492296376 | etot = -130.59157884625
-13400  ekin = 22.865927015453 |  erot = 22.5375560139447 | edyn = 45.4034830293977 | ebond = 7.22921494478288 | eexcv = 0 | estk = -145.674095525573 | ehbond = -24.4620726139894 | exstk = -21.0601412435788 | ecoaxstk = 0 | edh = 5.7465805313576 | epot = -178.220513907001 | etot = -132.817030877603
-13500  ekin = 24.245026277941 |  erot = 22.5156664371206 | edyn = 46.7606927150617 | ebond = 6.91527689986387 | eexcv = 0.0295996581079331 | estk = -141.788520613272 | ehbond = -25.4814699525188 | exstk = -22.3246905402234 | ecoaxstk = 0 | edh = 5.80271417146233 | epot = -176.84709037658 | etot = -130.086397661518
-13600  ekin = 22.627483537613 |  erot = 22.2787532633085 | edyn = 44.9062368009215 | ebond = 7.39639020324627 | eexcv = 0.0029633386988291 | estk = -136.919763879417 | ehbond = -23.502421441132 | exstk = -22.8632152731451 | ecoaxstk = 0 | edh = 5.69255802583284 | epot = -170.193489025916 | etot = -125.287252224994
-13700  ekin = 22.7057588014102 |  erot = 20.6901906785733 | edyn = 43.3959494799836 | ebond = 5.84633751229199 | eexcv = 0.0731037515093256 | estk = -139.879916950329 | ehbond = -25.719651662061 | exstk = -20.0919245602263 | ecoaxstk = 0 | edh = 5.65229834425723 | epot = -174.119753564558 | etot = -130.723804084575
-13800  ekin = 25.0959993029632 |  erot = 22.4721120358966 | edyn = 47.5681113388598 | ebond = 7.52321101555719 | eexcv = 0 | estk = -142.953788563869 | ehbond = -26.3561813612851 | exstk = -20.520328540109 | ecoaxstk = 0 | edh = 5.66929989020801 | epot = -176.637787559498 | etot = -129.069676220638
-13900  ekin = 22.3905710162486 |  erot = 23.611047231072 | edyn = 46.0016182473207 | ebond = 5.90315208918465 | eexcv = 0.0297573887447031 | estk = -139.920224826348 | ehbond = -24.5073815996882 | exstk = -20.4186901301606 | ecoaxstk = 0 | edh = 5.81694175116351 | epot = -173.096445327104 | etot = -127.094827079783
-14000  ekin = 25.8949797929956 |  erot = 22.7757757843639 | edyn = 48.6707555773596 | ebond = 6.82527345291267 | eexcv = 0 | estk = -139.286685611447 | ehbond = -25.3786391932387 | exstk = -22.1722902952045 | ecoaxstk = 0 | edh = 5.81604138694734 | epot = -174.196300260031 | etot = -125.525544682671
-14100  ekin = 23.6774874866842 |  erot = 24.2386756475374 | edyn = 47.9161631342216 | ebond = 7.8844031504788 | eexcv = 0.00392746911188602 | estk = -140.781546880631 | ehbond = -27.344962008869 | exstk = -22.0279676913203 | ecoaxstk = 0 | edh = 5.81232598060988 | epot = -176.45381998062 | etot = -128.537656846398
-14200  ekin = 22.5436385296188 |  erot = 21.4478627103077 | edyn = 43.9915012399265 | ebond = 6.75792410381902 | eexcv = 0.155263621265476 | estk = -138.765271174649 | ehbond = -25.0871047742716 | exstk = -21.6038233567591 | ecoaxstk = 0 | edh = 5.81546395408646 | epot = -172.727547626508 | etot = -128.736046386582
-14300  ekin = 23.7713342817949 |  erot = 19.7785178599519 | edyn = 43.5498521417467 | ebond = 6.23403384152969 | eexcv = 0.00470692266495053 | estk = -138.915915317793 | ehbond = -27.0661739829911 | exstk = -22.2987513476382 | ecoaxstk = 0 | edh = 5.7678916577218 | epot = -176.274208226506 | etot = -132.724356084759
-14400  ekin = 20.6157569818398 |  erot = 22.6853528389142 | edyn = 43.301109820754 | ebond = 7.71363128898245 | eexcv = 0 | estk = -142.038423747946 | ehbond = -25.1401883815703 | exstk = -23.6736733054135 | ecoaxstk = 0 | edh = 5.64358886760886 | epot = -177.495065278339 | etot = -134.193955457585
-14500  ekin = 20.3178611935393 |  erot = 17.2744843492647 | edyn = 37.592345542804 | ebond = 5.96784782294245 | eexcv = 0 | estk = -140.909052795095 | ehbond = -25.7280191634795 | exstk = -22.7576189145611 | ecoaxstk = 0 | edh = 5.70406021004584 | epot = -177.722782840148 | etot = -140.130437297344
-14600  ekin = 22.8574511389986 |  erot = 20.9495830034088 | edyn = 43.8070341424074 | ebond = 8.28771402891057 | eexcv = 0 | estk = -142.139967453235 | ehbond = -25.7580211914714 | exstk = -22.927181001034 | ecoaxstk = 0 | edh = 5.69521764468867 | epot = -176.842237972141 | etot = -133.035203829734
-14700  ekin = 22.5955985777795 |  erot = 21.8750708798279 | edyn = 44.4706694576075 | ebond = 7.31470613496878 | eexcv = 0 | estk = -139.984234772125 | ehbond = -25.5479418504268 | exstk = -22.5550268687129 | ecoaxstk = 0 | edh = 5.58694838105055 | epot = -175.185548975245 | etot = -130.714879517637
-14800  ekin = 22.045850298589 |  erot = 23.3415441897847 | edyn = 45.3873944883737 | ebond = 6.83543878410018 | eexcv = 0.000401456662370703 | estk = -140.242738666021 | ehbond = -25.0699133246342 | exstk = -22.3176580791909 | ecoaxstk = 0 | edh = 5.62301380435838 | epot = -175.171456024725 | etot = -129.784061536351
-14900  ekin = 19.2973487440282 |  erot = 20.8643839988521 | edyn = 40.1617327428804 | ebond = 7.60646951497885 | eexcv = 0 | estk = -141.76203334812 | ehbond = -26.2596317032124 | exstk = -21.8109004428514 | ecoaxstk = 0 | edh = 5.5958131403718 | epot = -176.630282838833 | etot = -136.468550095953
-15000  ekin = 19.0555970748573 |  erot = 20.6471854160334 | edyn = 39.7027824908907 | ebond = 5.50762279130468 | eexcv = 0 | estk = -144.656595544302 | ehbond = -23.8622736339208 | exstk = -21.4596235226633 | ecoaxstk = 0 | edh = 5.70536245637409 | epot = -178.765507453207 | etot = -139.062724962316
-15100  ekin = 19.8557613977913 |  erot = 22.266372626715 | edyn = 42.1221340245062 | ebond = 5.86787655101257 | eexcv = 0 | estk = -144.131398469745 | ehbond = -24.4021247974474 | exstk = -20.4134544084221 | ecoaxstk = 0 | edh = 5.59455729983733 | epot = -177.484543824765 | etot = -135.362409800258
-15200  ekin = 20.2250919006727 |  erot = 20.9491726899688 | edyn = 41.1742645906415 | ebond = 7.33997928722451 | eexcv = 0 | estk = -141.551782484242 | ehbond = -25.6575352299118 | exstk = -22.022125215451 | ecoaxstk = 0 | edh = 5.56194665175194 | epot = -176.329516990628 | etot = -135.155252399987
-15300  ekin = 19.8301121208235 |  erot = 22.1070460695469 | edyn = 41.9371581903704 | ebond = 6.54686582412856 | eexcv = 0 | estk = -140.830095286727 | ehbond = -28.0026824845684 | exstk = -22.9662441926028 | ecoaxstk = 0 | edh = 5.54014018088354 | epot = -179.712015958887 | etot = -137.774857768516
-15400  ekin = 20.9084406066607 |  erot = 21.393834289157 | edyn = 42.3022748958177 | ebond = 7.55072035721626 | eexcv = 0 | estk = -142.47928575708 | ehbond = -26.7421450236492 | exstk = -23.170234045328 | ecoaxstk = 0 | edh = 5.55718610030558 | epot = -179.283758368535 | etot = -136.981483472718
-15500  ekin = 23.4689507024253 |  erot = 23.3930795758175 | edyn = 46.8620302782428 | ebond = 5.39883192629185 | eexcv = 0.229740082025125 | estk = -145.429796718316 | ehbond = -25.9397889022272 | exstk = -24.0622153173965 | ecoaxstk = 0 | edh = 5.59331477174565 | epot = -184.209914157877 | etot = -137.347883879634
-15600  ekin = 22.0096964816239 |  erot = 21.9022538383122 | edyn = 43.9119503199361 | ebond = 7.41873067245765 | eexcv = 0 | estk = -142.364679089451 | ehbond = -28.0641815453905 | exstk = -23.1005353076403 | ecoaxstk = 0 | edh = 5.53135701992383 | epot = -180.579308250101 | etot = -136.667357930165
-15700  ekin = 21.7669768511099 |  erot = 20.544921925813 | edyn = 42.3118987769229 | ebond = 6.61748185255318 | eexcv = 0.127922677107985 | estk = -139.025417774018 | ehbond = -26.0456719867197 | exstk = -22.3365741671733 | ecoaxstk = 0 | edh = 5.5957654957892 | epot = -175.066493902461 | etot = -132.754595125538
-15800  ekin = 23.3884151951425 |  erot = 20.0291406374629 | edyn = 43.4175558326054 | ebond = 7.17090389840685 | eexcv = 0 | estk = -142.068859794691 | ehbond = -26.6292724568562 | exstk = -23.7358991498613 | ecoaxstk = 0 | edh = 5.5999516447736 | epot = -179.663175858228 | etot = -136.245620025622
-15900  ekin = 22.5134853087383 |  erot = 22.976915411691 | edyn = 45.4904007204293 | ebond = 8.06853143556499 | eexcv = 0 | estk = -139.312516695947 | ehbond = -26.2616323536131 | exstk = -21.26730668625 | ecoaxstk = 0 | edh = 5.6708457524139 | epot = -173.102078547831 | etot = -127.611677827402
-16000  ekin = 18.9529661301336 |  erot = 20.7506660094738 | edyn = 39.7036321396074 | ebond = 7.91298454681217 | eexcv = 0.304192431475549 | estk = -139.830889848428 | ehbond = -25.4894877789621 | exstk = -20.5292311458879 | ecoaxstk = 0 | edh = 5.93209226644436 | epot = -171.700339528546 | etot = -131.996707388939
-16100  ekin = 20.0604857643069 |  erot = 22.6877256178866 | edyn = 42.7482113821935 | ebond = 6.60922523387743 | eexcv = 0 | estk = -142.257976541124 | ehbond = -25.6730019913114 | exstk = -21.0158957035856 | ecoaxstk = 0 | edh = 5.83362639602296 | epot = -176.50402260612 | etot = -133.755811223927
-16200  ekin = 22.7633708325028 |  erot = 21.7029759416608 | edyn = 44.4663467741636 | ebond = 6.79874264395493 | eexcv = 0 | estk = -144.682075017887 | ehbond = -25.8329507268315 | exstk = -21.6754223227098 | ecoaxstk = 0 | edh = 5.75744449177091 | epot = -179.634260931703 | etot = -135.167914157539
-16300  ekin = 23.120839598392 |  erot = 23.5399431629766 | edyn = 46.6607827613686 | ebond = 5.94219244687299 | eexcv = 0.00568133240357584 | estk = -143.716985703347 | ehbond = -26.98608749481 | exstk = -22.9998739783412 | ecoaxstk = 0 | edh = 5.60641790236445 | epot = -182.148655494857 | etot = -135.487872733489
-16400  ekin = 23.0201629907214 |  erot = 21.6017708716554 | edyn = 44.6219338623768 | ebond = 7.48116762459643 | eexcv = 0.0665107487609045 | estk = -142.450260112624 | ehbond = -28.8332602517286 | exstk = -22.0324318678154 | ecoaxstk = 0 | edh = 5.63164794775519 | epot = -180.136625911056 | etot = -135.514692048679
-16500  ekin = 22.1092861374405 |  erot = 23.3557489644655 | edyn = 45.4650351019059 | ebond = 6.24778896789255 | eexcv = 0 | estk = -137.977641276487 | ehbond = -29.2918865993618 | exstk = -21.32046637139 | ecoaxstk = 0 | edh = 5.63173414311355 | epot = -176.710471136233 | etot = -131.245436034327
-16600  ekin = 24.9130199663375 |  erot = 23.5637595068528 | edyn = 48.4767794731902 | ebond = 5.32108183136989 | eexcv = 0.00342817150168208 | estk = -136.600819686343 | ehbond = -28.3399371785491 | exstk = -20.523086667321 | ecoaxstk = 0 | edh = 5.62180899711798 | epot = -174.517524532224 | etot = -126.040745059033
-16700  ekin = 21.9948558972741 |  erot = 23.1905533258115 | edyn = 45.1854092230856 | ebond = 6.28858563236152 | eexcv = 0.0258261543085787 | estk = -136.458337695424 | ehbond = -28.2799217874026 | exstk = -22.071457253119 | ecoaxstk = 0 | edh = 5.49469538507196 | epot = -175.000609564204 | etot = -129.815200341118
-16800  ekin = 23.0909094673948 |  erot = 23.2860981162273 | edyn = 46.3770075836221 | ebond = 5.77699262738551 | eexcv = 0 | estk = -141.072034746459 | ehbond = -25.2465914353859 | exstk = -23.2721138773513 | ecoaxstk = 0 | edh = 5.56308401344345 | epot = -178.250663418368 | etot = -131.873655834746
-16900  ekin = 21.6021674204586 |  erot = 20.8894084166504 | edyn = 42.4915758371091 | ebond = 7.76704064966713 | eexcv = 0 | estk = -138.535471802712 | ehbond = -29.41133576423 | exstk = -21.3663769639925 | ecoaxstk = 0 | edh = 5.5736904671735 | epot = -175.972453414094 | etot = -133.480877576984
-17000  ekin = 19.4926433232703 |  erot = 23.13098184119 | edyn = 42.6236251644603 | ebond = 7.66885367573225 | eexcv = 0 | estk = -139.259156051375 | ehbond = -28.6637750466937 | exstk = -20.8407181274237 | ecoaxstk = 0 | edh = 5.44826182185237 | epot = -175.646533727908 | etot = -133.022908563447
-17100  ekin = 20.5774764612095 |  erot = 25.1089065859525 | edyn = 45.686383047162 | ebond = 6.31942198529646 | eexcv = 0 | estk = -141.652847119379 | ehbond = -26.9203358196758 | exstk = -21.5814689256794 | ecoaxstk = 0 | edh = 5.57289718448129 | epot = -178.262332694956 | etot = -132.575949647794
-17200  ekin = 19.5554723599013 |  erot = 24.1891747587786 | edyn = 43.7446471186799 | ebond = 7.52574119246197 | eexcv = 0 | estk = -142.64369443016 | ehbond = -25.947024681451 | exstk = -22.5725916333389 | ecoaxstk = 0 | edh = 5.62762937492143 | epot = -178.009940177567 | etot = -134.265293058887
-17300  ekin = 24.0114278203895 |  erot = 20.2508518585742 | edyn = 44.2622796789638 | ebond = 7.51625426872336 | eexcv = 0 | estk = -144.351143271253 | ehbond = -24.4780986818495 | exstk = -21.6409331828552 | ecoaxstk = 0 | edh = 5.76992748890701 | epot = -177.183993378327 | etot = -132.921713699363
-17400  ekin = 20.7034693503955 |  erot = 21.9432856496548 | edyn = 42.6467550000503 | ebond = 7.50108855099336 | eexcv = 0 | estk = -141.746385024536 | ehbond = -22.5779148567796 | exstk = -24.4953840291783 | ecoaxstk = 0 | edh = 5.74132302100288 | epot = -175.577272338497 | etot = -132.930517338447
-17500  ekin = 20.3315657922803 |  erot = 21.9716553282193 | edyn = 42.3032211204996 | ebond = 7.01164792145436 | eexcv = 0.0873983240286041 | estk = -143.184057924997 | ehbond = -23.773070490219 | exstk = -21.6686931963384 | ecoaxstk = 0 | edh = 5.77374632667558 | epot = -175.753029039396 | etot = -133.449807918897
-17600  ekin = 22.6541106625705 |  erot = 22.2510007444188 | edyn = 44.9051114069894 | ebond = 6.48147158999909 | eexcv = 0 | estk = -144.49440119703 | ehbond = -26.7965900262355 | exstk = -21.780175805233 | ecoaxstk = 0 | edh = 5.83155717059085 | epot = -180.758138267908 | etot = -135.853026860919
-17700  ekin = 23.2646379291728 |  erot = 21.3628874446476 | edyn = 44.6275253738204 | ebond = 5.72105342731214 | eexcv = 0 | estk = -139.245865395452 | ehbond = -26.6161563861478 | exstk = -22.285626051299 | ecoaxstk = 0 | edh = 5.79111480618664 | epot = -176.6354795994 | etot = -132.007954225579
-17800  ekin = 23.5017314862718 |  erot = 22.7113859950913 | edyn = 46.2131174813631 | ebond = 7.65311955821304 | eexcv = 0.0855017398704596 | estk = -141.155109814223 | ehbond = -22.6578411652927 | exstk = -22.1567698874449 | ecoaxstk = 0 | edh = 5.77464429345669 | epot = -172.456455275421 | etot = -126.243337794058
-17900  ekin = 21.4069245996512 |  erot = 21.6726493543411 | edyn = 43.0795739539923 | ebond = 7.09088638116924 | eexcv = 0 | estk = -137.160176219283 | ehbond = -27.2297764621625 | exstk = -21.4250337709342 | ecoaxstk = 0 | edh = 5.79492104513312 | epot = -172.929179026077 | etot = -129.849605072085
-18000  ekin = 24.0930769527503 |  erot = 22.3342482977567 | edyn = 46.4273252505071 | ebond = 5.95712612022567 | eexcv = 0.0686002232193261 | estk = -139.595816549981 | ehbond = -25.9052186624534 | exstk = -21.392320385872 | ecoaxstk = 0 | edh = 5.82646466113423 | epot = -175.041164593727 | etot = -128.61383934322
-18100  ekin = 21.2620617970074 |  erot = 21.4205793210355 | edyn = 42.6826411180428 | ebond = 6.92650168889448 | eexcv = 0 | estk = -139.921542205008 | ehbond = -25.3547066541751 | exstk = -21.223676494743 | ecoaxstk = 0 | edh = 5.79010617759422 | epot = -173.783317487437 | etot = -131.100676369394
-18200  ekin = 21.4058246628191 |  erot = 22.8065036812645 | edyn = 44.2123283440836 | ebond = 5.73106651967727 | eexcv = 0.202258750631837 | estk = -143.199361634649 | ehbond = -25.6216559451275 | exstk = -22.2148424529611 | ecoaxstk = 0 | edh = 5.74451542003336 | epot = -179.358019342395 | etot = -135.145690998311
-18300  ekin = 19.5597300880045 |  erot = 21.5717668956633 | edyn = 41.1314969836678 | ebond = 6.60825598934203 | eexcv = 0 | estk = -140.680402143858 | ehbond = -25.0357301210145 | exstk = -21.3713744231423 | ecoaxstk = 0 | edh = 5.7400748016059 | epot = -174.739175897067 | etot = -133.607678913399
-18400  ekin = 21.1362784288381 |  erot = 22.4730083285632 | edyn = 43.6092867574013 | ebond = 6.35223381026298 | eexcv = 0.283585125320876 | estk = -142.065089143956 | ehbond = -26.4983888794477 | exstk = -21.5750322857986 | ecoaxstk = 0 | edh = 5.77926623159031 | epot = -177.723425142028 | etot = -134.114138384627
-18500  ekin = 23.0228231691654 |  erot = 20.9162805917778 | edyn = 43.9391037609432 | ebond = 8.11575448046148 | eexcv = 0 | estk = -140.498085303337 | ehbond = -25.961615099891 | exstk = -22.2208026093512 | ecoaxstk = 0 | edh = 5.76206042961979 | epot = -174.802688102498 | etot = -130.863584341555
-18600  ekin = 21.0069134087002 |  erot = 21.0933612784302 | edyn = 42.1002746871304 | ebond = 5.86816662863891 | eexcv = 0 | estk = -140.613972486808 | ehbond = -25.2309530831495 | exstk = -22.6964367823574 | ecoaxstk = 0 | edh = 5.82091771363762 | epot = -176.852278010038 | etot = -134.752003322908
-18700  ekin = 22.5098806303785 |  erot = 22.0363595647059 | edyn = 44.5462401950844 | ebond = 6.87822168032263 | eexcv = 0.00156962986901308 | estk = -144.309522328421 | ehbond = -24.5604503490171 | exstk = -22.325967786427 | ecoaxstk = 0 | edh = 5.83985155151672 | epot = -178.476297602157 | etot = -133.930057407072
-18800  ekin = 22.1119597330725 |  erot = 23.0204634106371 | edyn = 45.1324231437096 | ebond = 6.80067586681823 | eexcv = 0.027321301058799 | estk = -143.237561880065 | ehbond = -27.059876414355 | exstk = -22.6588648258608 | ecoaxstk = 0 | edh = 5.6774848640585 | epot = -180.450821088345 | etot = -135.318397944636
-18900  ekin = 21.5636394151191 |  erot = 24.5490871766752 | edyn = 46.1127265917943 | ebond = 7.4637877400989 | eexcv = 0 | estk = -141.450066402344 | ehbond = -25.7237114755872 | exstk = -23.6956178015673 | ecoaxstk = 0 | edh = 5.70053907851486 | epot = -177.705068860885 | etot = -131.59234226909
-19000  ekin = 22.8364090879956 |  erot = 22.7420610938647 | edyn = 45.5784701818603 | ebond = 5.06238930681595 | eexcv = 0 | estk = -140.406051059036 | ehbond = -25.8964839354272 | exstk = -23.9447829714261 | ecoaxstk = 0 | edh = 5.48278504406172 | epot = -179.702143615011 | etot = -134.123673433151
-19100  ekin = 23.7926666323258 |  erot = 22.4074465717643 | edyn = 46.2001132040901 | ebond = 6.11376467187323 | eexcv = 0.0403935910026418 | estk = -143.421824372249 | ehbond = -27.4619478406456 | exstk = -23.6331778410172 | ecoaxstk = 0 | edh = 5.45176736464393 | epot = -182.911024426392 | etot = -136.710911222302
-19200  ekin = 20.6960428755019 |  erot = 20.4176762974901 | edyn = 41.1137191729921 | ebond = 7.15915060284246 | eexcv = 0.0114535201161328 | estk = -139.997933062201 | ehbond = -26.7265591730038 | exstk = -22.6569490682819 | ecoaxstk = 0 | edh = 5.46307345725108 | epot = -176.747763723277 | etot = -135.634044550285
-19300  ekin = 23.1882228476702 |  erot = 21.5032470734026 | edyn = 44.6914699210728 | ebond = 7.66133818621042 | eexcv = 0 | estk = -140.230651650416 | ehbond = -25.5110051650922 | exstk = -22.898223119464 | ecoaxstk = 0 | edh = 5.40572563953449 | epot = -175.572816109227 | etot = -130.881346188154
-19400  ekin = 23.2647019892376 |  erot = 24.5400703127239 | edyn = 47.8047723019615 | ebond = 7.77589498125488 | eexcv = 0.0119529517388072 | estk = -138.687199704868 | ehbond = -27.1630578011441 | exstk = -23.5506213141533 | ecoaxstk = 0 | edh = 5.39305659980782 | epot = -176.219974287364 | etot = -128.415201985402
-19500  ekin = 20.839970868102 |  erot = 23.4504825808455 | edyn = 44.2904534489475 | ebond = 7.81686795547811 | eexcv = 0 | estk = -140.256986491122 | ehbond = -25.1345013281845 | exstk = -23.2965936996993 | ecoaxstk = 0 | edh = 5.40066172299125 | epot = -175.470551840536 | etot = -131.180098391589
-19600  ekin = 22.2592760881582 |  erot = 23.739779857918 | edyn = 45.9990559460762 | ebond = 7.96468850959447 | eexcv = 0 | estk = -140.609172973201 | ehbond = -26.785417742677 | exstk = -22.2268341358767 | ecoaxstk = 0 | edh = 5.42108171776525 | epot = -176.235654624395 | etot = -130.236598678319
-19700  ekin = 21.0690319031515 |  erot = 22.1658693463168 | edyn = 43.2349012494683 | ebond = 7.60987414213877 | eexcv = 0.0482004484841893 | estk = -140.960853768555 | ehbond = -28.3227698058119 | exstk = -21.3605184112874 | ecoaxstk = 0 | edh = 5.48632691076186 | epot = -177.499740484269 | etot = -134.264839234801
-19800  ekin = 21.3661695638235 |  erot = 24.9764056204863 | edyn = 46.3425751843098 | ebond = 6.51800984134665 | eexcv = 0.000654415054980092 | estk = -143.749186366385 | ehbond = -28.1194842864995 | exstk = -21.6983047017205 | ecoaxstk = 0 | edh = 5.46539503606915 | epot = -181.582916062134 | etot = -135.240340877824
-19900  ekin = 20.5132341733506 |  erot = 22.4860300399791 | edyn = 42.9992642133297 | ebond = 6.01511593664074 | eexcv = 0.00092661356300028 | estk = -140.36535805938 | ehbond = -29.9235284452935 | exstk = -21.5314764736012 | ecoaxstk = 0 | edh = 5.35569439170757 | epot = -180.448626036363 | etot = -137.449361823033
-20000  ekin = 21.3855467875163 |  erot = 21.6895603468198 | edyn = 43.075107134336 | ebond = 6.48590114523571 | eexcv = 0 | estk = -138.400858296311 | ehbond = -31.2003281620387 | exstk = -21.2747178528813 | ecoaxstk = 0 | edh = 5.36142554388683 | epot = -179.028577622108 | etot = -135.953470487772
-20100  ekin = 22.7313781194784 |  erot = 22.1693083281885 | edyn = 44.9006864476669 | ebond = 7.24919116700503 | eexcv = 0.0464936388266214 | estk = -144.730123752763 | ehbond = -27.7864375056415 | exstk = -21.572367691911 | ecoaxstk = 0 | edh = 5.51910881908462 | epot = -181.274135325399 | etot = -136.373448877732
-20200  ekin = 18.2438258644354 |  erot = 22.5263527048588 | edyn = 40.7701785692942 | ebond = 5.77345708916534 | eexcv = 0 | estk = -143.540452253235 | ehbond = -29.0656116887025 | exstk = -21.703207391694 | ecoaxstk = 0 | edh = 5.53387165525573 | epot = -183.00194258921 | etot = -142.231764019916
-20300  ekin = 22.4986462018858 |  erot = 20.7561460478412 | edyn = 43.254792249727 | ebond = 6.86891030086029 | eexcv = 0 | estk = -142.801913753304 | ehbond = -33.2701043079054 | exstk = -21.8614490619711 | ecoaxstk = 0 | edh = 5.35000239256421 | epot = -185.714554429756 | etot = -142.459762180029
-20400  ekin = 22.4741794792356 |  erot = 22.2485275247632 | edyn = 44.7227070039988 | ebond = 6.44601387875895 | eexcv = 0 | estk = -142.054776971884 | ehbond = -32.9145076182723 | exstk = -23.1204977533542 | ecoaxstk = 0 | edh = 5.39120358521206 | epot = -186.252564879539 | etot = -141.52985787554
-20500  ekin = 24.4088272585602 |  erot = 21.7172832169293 | edyn = 46.1261104754895 | ebond = 6.04679070288382 | eexcv = 0.046064872897091 | estk = -140.997683698223 | ehbond = -33.3037332403613 | exstk = -22.8222952302369 | ecoaxstk = 0 | edh = 5.55263118967618 | epot = -185.478225403364 | etot = -139.352114927875
-20600  ekin = 23.2491592003947 |  erot = 22.0944822276193 | edyn = 45.343641428014 | ebond = 7.36214568570168 | eexcv = 0.124023772881899 | estk = -139.247665015124 | ehbond = -31.9364049445342 | exstk = -23.3373999045081 | ecoaxstk = 0 | edh = 5.5852077091516 | epot = -181.450092696431 | etot = -136.106451268417
-20700  ekin = 23.1751077470162 |  erot = 20.3485743524076 | edyn = 43.5236820994237 | ebond = 6.23590763243775 | eexcv = 0.0343610710164218 | estk = -142.799869842994 | ehbond = -29.4537576643906 | exstk = -22.472110852882 | ecoaxstk = 0 | edh = 5.60640969799069 | epot = -182.849059958822 | etot = -139.325377859398
-20800  ekin = 22.3060147357867 |  erot = 22.4588448158354 | edyn = 44.7648595516221 | ebond = 8.80967290010589 | eexcv = 0 | estk = -143.918284376335 | ehbond = -31.4597557433681 | exstk = -22.6718210518465 | ecoaxstk = 0 | edh = 5.64016611667194 | epot = -183.600022154772 | etot = -138.83516260315
-20900  ekin = 20.5336344043576 |  erot = 25.0177906032167 | edyn = 45.5514250075742 | ebond = 7.59978928919333 | eexcv = 0.00992010879649803 | estk = -140.979683903208 | ehbond = -30.3160227728743 | exstk = -23.2819445395837 | ecoaxstk = 0 | edh = 5.58558579487841 | epot = -181.382356022798 | etot = -135.830931015224
-21000  ekin = 23.4931929285154 |  erot = 20.9908170701097 | edyn = 44.4840099986252 | ebond = 8.41152288465565 | eexcv = 0 | estk = -143.383653076165 | ehbond = -30.7192997683683 | exstk = -22.9246858701882 | ecoaxstk = 0 | edh = 5.59339382656565 | epot = -183.0227220035 | etot = -138.538712004875
-21100  ekin = 22.228305161509 |  erot = 23.2842391054877 | edyn = 45.5125442669967 | ebond = 6.11414763541107 | eexcv = 0 | estk = -141.059793685818 | ehbond = -30.4386785452156 | exstk = -23.1597718444773 | ecoaxstk = 0 | edh = 5.42927295496314 | epot = -183.114823485137 | etot = -137.60227921814
-21200  ekin = 23.6582230412283 |  erot = 24.0402695214054 | edyn = 47.6984925626337 | ebond = 6.78607522003075 | eexcv = 0.0254910705209587 | estk = -139.479979097435 | ehbond = -32.7105574131364 | exstk = -20.8680020487261 | ecoaxstk = 0 | edh = 5.36457653054942 | epot = -180.882395738196 | etot = -133.183903175563
-21300  ekin = 24.6792761699091 |  erot = 23.7930791608118 | edyn = 48.4723553307209 | ebond = 6.12756589111884 | eexcv = 0 | estk = -139.985145370741 | ehbond = -30.7932443366866 | exstk = -22.5701967137344 | ecoaxstk = 0 | edh = 5.31760121088412 | epot = -181.903419319159 | etot = -133.431063988438
-21400  ekin = 23.9031582799992 |  erot = 22.9889369990975 | edyn = 46.8920952790967 | ebond = 6.23148030628253 | eexcv = 0.00571867177140872 | estk = -139.808303682148 | ehbond = -32.6957899695164 | exstk = -24.1266716178714 | ecoaxstk = 0 | edh = 5.32589965941873 | epot = -185.067666632063 | etot = -138.175571352966
-21500  ekin = 23.7477794032499 |  erot = 23.4798747325197 | edyn = 47.2276541357696 | ebond = 7.13714589157366 | eexcv = 0 | estk = -140.188545101726 | ehbond = -33.9159875524651 | exstk = -24.3535836421588 | ecoaxstk = 0 | edh = 5.24498418762094 | epot = -186.075986217155 | etot = -138.848332081385
-21600  ekin = 19.4993061161219 |  erot = 22.6037382299247 | edyn = 42.1030443460466 | ebond = 6.26495106703442 | eexcv = 0 | estk = -136.569559638508 | ehbond = -35.5282705692289 | exstk = -24.0223005577098 | ecoaxstk = 0 | edh = 5.29860543203761 | epot = -184.556574266375 | etot = -142.453529920328
-21700  ekin = 22.6334073114935 |  erot = 23.1754278882849 | edyn = 45.8088351997784 | ebond = 6.84095902247378 | eexcv = 0 | estk = -141.085281896074 | ehbond = -33.8076495017076 | exstk = -24.2496242080321 | ecoaxstk = 0 | edh = 5.31705856959808 | epot = -186.984538013742 | etot = -141.175702813963
-21800  ekin = 22.3570696872196 |  erot = 24.7763398721329 | edyn = 47.1334095593525 | ebond = 6.23261482721819 | eexcv = 0 | estk = -139.633002556505 | ehbond = -35.0855157028429 | exstk = -22.6171753384648 | ecoaxstk = 0 | edh = 5.42907705538153 | epot = -185.674001715213 | etot = -138.540592155861
-21900  ekin = 23.0265492521894 |  erot = 22.1120325123031 | edyn = 45.1385817644926 | ebond = 7.14132608658889 | eexcv = 0 | estk = -139.970959235534 | ehbond = -34.6446147113771 | exstk = -23.1680586637046 | ecoaxstk = 0 | edh = 5.47799799447262 | epot = -185.164308529554 | etot = -140.025726765062
-22000  ekin = 23.1977264457771 |  erot = 21.1647563239325 | edyn = 44.3624827697096 | ebond = 6.27196635818276 | eexcv = 0 | estk = -141.795947702875 | ehbond = -33.463496492941 | exstk = -24.0137141218987 | ecoaxstk = 0 | edh = 5.49478739511913 | epot = -187.506404564413 | etot = -143.143921794703
-22100  ekin = 24.5758312514827 |  erot = 24.0842875660089 | edyn = 48.6601188174915 | ebond = 7.90192238692662 | eexcv = 0 | estk = -144.525923632365 | ehbond = -37.1801014458734 | exstk = -23.2664637561606 | ecoaxstk = 0 | edh = 5.57501650276639 | epot = -191.495549944706 | etot = -142.835431127214
-22200  ekin = 22.842054507316 |  erot = 23.8857796510304 | edyn = 46.7278341583464 | ebond = 6.43849004883987 | eexcv = 0.528630908110471 | estk = -140.870273748443 | ehbond = -33.7661764961949 | exstk = -24.5917065059517 | ecoaxstk = 0 | edh = 5.52990306700026 | epot = -186.731132726639 | etot = -140.003298568293
-22300  ekin = 21.2830035890272 |  erot = 22.5681575965513 | edyn = 43.8511611855785 | ebond = 6.32804801242294 | eexcv = 0 | estk = -141.078953446835 | ehbond = -33.4531514315001 | exstk = -23.8121340732207 | ecoaxstk = 0 | edh = 5.40758339965506 | epot = -186.608607539477 | etot = -142.757446353899
-22400  ekin = 23.2165402545159 |  erot = 21.0748608428913 | edyn = 44.2914010974072 | ebond = 6.00970159827543 | eexcv = 0 | estk = -139.520385183166 | ehbond = -34.2944974277226 | exstk = -23.3700135116517 | ecoaxstk = 0 | edh = 5.43873610171813 | epot = -185.736458422547 | etot = -141.44505732514
-22500  ekin = 23.3259919867061 |  erot = 23.746016511793 | edyn = 47.0720084984991 | ebond = 7.90092501916317 | eexcv = 0 | estk = -144.414006026273 | ehbond = -37.3160485552456 | exstk = -23.8247557367906 | ecoaxstk = 0 | edh = 5.39602933905705 | epot = -192.257855960089 | etot = -145.18584746159
-22600  ekin = 21.5460857396472 |  erot = 22.0977621950559 | edyn = 43.6438479347031 | ebond = 5.35186799112761 | eexcv = 0.00433913498681942 | estk = -139.207562347535 | ehbond = -36.541626326746 | exstk = -23.6062896251935 | ecoaxstk = 0 | edh = 5.4077551055034 | epot = -188.591516067856 | etot = -144.947668133153
-22700  ekin = 21.9618859255906 |  erot = 24.0089836786435 | edyn = 45.9708696042341 | ebond = 5.99175794210109 | eexcv = 0.115408492562057 | estk = -140.015713648176 | ehbond = -37.1143844844181 | exstk = -23.5056014071424 | ecoaxstk = 0 | edh = 5.49878490381986 | epot = -189.029748201254 | etot = -143.058878597019
-22800  ekin = 19.2755103975014 |  erot = 23.385582880793 | edyn = 42.6610932782944 | ebond = 7.45662509123069 | eexcv = 0.0272065427045172 | estk = -139.082343730421 | ehbond = -35.794116452881 | exstk = -23.7498287474554 | ecoaxstk = 0 | edh = 5.52797172032163 | epot = -185.614485576501 | etot = -142.953392298206
-22900  ekin = 21.29928691936 |  erot = 20.1313651501025 | edyn = 41.4306520694625 | ebond = 7.12117255824876 | eexcv = 0 | estk = -140.132343845911 | ehbond = -36.8633324991802 | exstk = -22.2573118829469 | ecoaxstk = 0 | edh = 5.32226313238193 | epot = -186.809552537407 | etot = -145.378900467945
-23000  ekin = 20.6842341777256 |  erot = 22.3582966931426 | edyn = 43.0425308708682 | ebond = 7.01657955401568 | eexcv = 0 | estk = -141.058378510506 | ehbond = -33.3102898963956 | exstk = -24.7368338798091 | ecoaxstk = 0 | edh = 5.26861572778562 | epot = -186.820307004909 | etot = -143.777776134041
-23100  ekin = 20.2907178605744 |  erot = 26.1425604615759 | edyn = 46.4332783221503 | ebond = 5.02502287592487 | eexcv = 0 | estk = -142.288104303177 | ehbond = -35.1660910146942 | exstk = -24.3841790518221 | ecoaxstk = 0 | edh = 5.31359626350141 | epot = -191.499755230267 | etot = -145.066476908117
-23200  ekin = 21.8299335313829 |  erot = 22.2024854944945 | edyn = 44.0324190258775 | ebond = 7.4685635578477 | eexcv = 0 | estk = -142.291805519267 | ehbond = -33.1720778919107 | exstk = -23.8889407664552 | ecoaxstk = 0 | edh = 5.42320840459619 | epot = -186.461052215189 | etot = -142.428633189311
-23300  ekin = 22.7463538589469 |  erot = 22.147696043332 | edyn = 44.8940499022789 | ebond = 6.10053874647209 | eexcv = 0.0304771954199384 | estk = -141.142944620252 | ehbond = -34.9315509522589 | exstk = -23.9088935069814 | ecoaxstk = 0 | edh = 5.49851968292343 | epot = -188.353853454677 | etot = -143.459803552398
-23400  ekin = 22.678588090342 |  erot = 21.0389307288053 | edyn = 43.7175188191473 | ebond = 6.63193912824716 | eexcv = 0.00779345953285091 | estk = -145.027629142026 | ehbond = -35.1015866010609 | exstk = -25.6317577737078 | ecoaxstk = 0 | edh = 5.44134047131095 | epot = -193.679900457704 | etot = -149.962381638557
-23500  ekin = 21.2043140578209 |  erot = 19.3314041946555 | edyn = 40.5357182524764 | ebond = 7.65713495707451 | eexcv = 0 | estk = -141.66114522905 | ehbond = -36.118459959602 | exstk = -25.1705171452035 | ecoaxstk = 0 | edh = 5.46664172617218 | epot = -189.826345650609 | etot = -149.290627398133
-23600  ekin = 19.5739752828354 |  erot = 22.5119055929153 | edyn = 42.0858808757508 | ebond = 7.40039014796557 | eexcv = 0 | estk = -143.670944816838 | ehbond = -36.5454278962077 | exstk = -25.1613309741952 | ecoaxstk = 0 | edh = 5.49735752530559 | epot = -192.47995601397 | etot = -150.394075138219
-23700  ekin = 23.3169314148542 |  erot = 22.8377051264126 | edyn = 46.1546365412668 | ebond = 5.58282239561046 | eexcv = 0.025152783966955 | estk = -143.827374830958 | ehbond = -35.8147999707265 | exstk = -23.3101673071152 | ecoaxstk = 0 | edh = 5.55721482504736 | epot = -191.787152104175 | etot = -145.632515562908
-23800  ekin = 22.7994230794148 |  erot = 22.9620135720425 | edyn = 45.7614366514573 | ebond = 5.42851425662014 | eexcv = 0.00112320226472963 | estk = -143.142487884664 | ehbond = -36.5502552947372 | exstk = -21.4129598618973 | ecoaxstk = 0 | edh = 5.60178290459088 | epot = -190.074282677823 | etot = -144.312846026365
-23900  ekin = 21.4052203292018 |  erot = 20.1651915609364 | edyn = 41.5704118901382 | ebond = 6.75756229291499 | eexcv = 0 | estk = -139.195145304272 | ehbond = -33.984118177245 | exstk = -23.4035742928577 | ecoaxstk = 0 | edh = 5.50260385683727 | epot = -184.322671624623 | etot = -142.752259734484
-24000  ekin = 20.979393987706 |  erot = 23.2848673091298 | edyn = 44.2642612968357 | ebond = 7.65191804719495 | eexcv = 0.00457804967513953 | estk = -144.660069830447 | ehbond = -34.5613860120549 | exstk = -22.4506303683133 | ecoaxstk = 0 | edh = 5.60035283894054 | epot = -188.415237275005 | etot = -144.150975978169
-24100  ekin = 21.7870056039893 |  erot = 23.0456365630637 | edyn = 44.832642167053 | ebond = 7.60482238949127 | eexcv = 0 | estk = -144.299124416546 | ehbond = -35.030292161813 | exstk = -22.0371312715898 | ecoaxstk = 0 | edh = 5.5300549371978 | epot = -188.23167052326 | etot = -143.399028356207
-24200  ekin = 21.434783967776 |  erot = 21.332325686519 | edyn = 42.7671096542949 | ebond = 7.0350993794215 | eexcv = 0 | estk = -143.427983941102 | ehbond = -30.5543844451492 | exstk = -23.2657262744495 | ecoaxstk = 0 | edh = 5.59703965153067 | epot = -184.615955629749 | etot = -141.848845975454
-24300  ekin = 18.3254230188761 |  erot = 24.8158929911095 | edyn = 43.1413160099856 | ebond = 7.16494315446241 | eexcv = 0 | estk = -143.582970796034 | ehbond = -31.1595928425338 | exstk = -22.7676451080316 | ecoaxstk = 0 | edh = 5.64750874262657 | epot = -184.69775684951 | etot = -141.556440839524
-24400  ekin = 22.476073538644 |  erot = 20.6817325863429 | edyn = 43.1578061249869 | ebond = 6.35613867829155 | eexcv = 0 | estk = -141.374636516912 | ehbond = -35.8728179219489 | exstk = -23.4045915821655 | ecoaxstk = 0 | edh = 5.6748573327862 | epot = -188.621050009949 | etot = -145.463243884962
-24500  ekin = 19.4515011656498 |  erot = 19.1345924460075 | edyn = 38.5860936116574 | ebond = 6.35070484935912 | eexcv = 0.00593373813493514 | estk = -138.827959170007 | ehbond = -33.4817632237017 | exstk = -22.8518101428923 | ecoaxstk = 0 | edh = 5.65935152119285 | epot = -183.145542427914 | etot = -144.559448816256
-24600  ekin = 20.8699014937822 |  erot = 24.1522381132075 | edyn = 45.0221396069897 | ebond = 7.95901471937489 | eexcv = 0 | estk = -141.022011435015 | ehbond = -36.4183043646617 | exstk = -24.102618972257 | ecoaxstk = 0 | edh = 5.52502327293208 | epot = -188.058896779627 | etot = -143.036757172637
-24700  ekin = 21.1898476927906 |  erot = 20.5515343017729 | edyn = 41.7413819945635 | ebond = 6.74991503833836 | eexcv = 0.00519368987105605 | estk = -142.060487410641 | ehbond = -35.3904700538405 | exstk = -22.7496796094995 | ecoaxstk = 0 | edh = 5.51864496350599 | epot = -187.926883382266 | etot = -146.185501387702
-24800  ekin = 21.3549937334251 |  erot = 22.4836957185753 | edyn = 43.8386894520004 | ebond = 6.56788898494796 | eexcv = 0.00875389182301453 | estk = -137.997866678933 | ehbond = -35.0084973102637 | exstk = -24.6225554484918 | ecoaxstk = 0 | edh = 5.41668307532628 | epot = -185.635593485592 | etot = -141.796904033591
-24900  ekin = 22.9753698681477 |  erot = 22.0206783342069 | edyn = 44.9960482023546 | ebond = 7.1772871546994 | eexcv = 0.0717404475598947 | estk = -141.062438410707 | ehbond = -35.982620435701 | exstk = -25.0300424828803 | ecoaxstk = 0 | edh = 5.36096587435049 | epot = -189.465107852678 | etot = -144.469059650324
-25000  ekin = 21.1195614241613 |  erot = 22.6252838631302 | edyn = 43.7448452872915 | ebond = 6.62843638628417 | eexcv = 0.0188622482117951 | estk = -139.876060173167 | ehbond = -35.9410646169977 | exstk = -24.3377199062859 | ecoaxstk = 0 | edh = 5.48344536284332 | epot = -188.024100699112 | etot = -144.27925541182
-25100  ekin = 19.653982629007 |  erot = 21.3673197498159 | edyn = 41.0213023788229 | ebond = 7.69563800127557 | eexcv = 0.0164842763302765 | estk = -139.410835613853 | ehbond = -35.6015711705764 | exstk = -24.1991670487557 | ecoaxstk = 0 | edh = 5.43396846385296 | epot = -186.065483091726 | etot = -145.044180712903
-25200  ekin = 18.4334290520715 |  erot = 21.5119099415784 | edyn = 39.9453389936498 | ebond = 5.78689585406179 | eexcv = 0 | estk = -140.02063704879 | ehbond = -32.5908232501621 | exstk = -24.2892586558583 | ecoaxstk = 0 | edh = 5.35081743733615 | epot = -185.763005663412 | etot = -145.817666669762
-25300  ekin = 20.3324443339206 |  erot = 21.7484435000271 | edyn = 42.0808878339477 | ebond = 6.28499787441849 | eexcv = 0.00171692604311445 | estk = -140.786431132959 | ehbond = -34.5520720486719 | exstk = -23.899809943537 | ecoaxstk = 0 | edh = 5.390739130455 | epot = -187.560859194252 | etot = -145.479971360304
-25400  ekin = 19.8122918556681 |  erot = 20.3054337563031 | edyn = 40.1177256119712 | ebond = 5.80675020100098 | eexcv = 0 | estk = -141.049464095856 | ehbond = -32.7221049730051 | exstk = -23.6588157188826 | ecoaxstk = 0 | edh = 5.48098828596656 | epot = -186.142646300776 | etot = -146.024920688805
-25500  ekin = 22.5333808165022 |  erot = 22.6887882665471 | edyn = 45.2221690830493 | ebond = 5.64002644065689 | eexcv = 0 | estk = -140.770775970358 | ehbond = -36.3122102705844 | exstk = -23.542181654247 | ecoaxstk = 0 | edh = 5.46440628104418 | epot = -189.520735173488 | etot = -144.298566090439
-25600  ekin = 20.307243916398 |  erot = 21.0279545963294 | edyn = 41.3351985127275 | ebond = 6.75955710885095 | eexcv = 0.0118053859670261 | estk = -141.057045786052 | ehbond = -34.2479286532991 | exstk = -23.2286590857991 | ecoaxstk = 0 | edh = 5.51871104723094 | epot = -186.243559983101 | etot = -144.908361470374
-25700  ekin = 24.6840346357719 |  erot = 21.7191727286375 | edyn = 46.4032073644094 | ebond = 5.23734552457802 | eexcv = 0 | estk = -139.617472665856 | ehbond = -35.9431153647546 | exstk = -26.0335358669327 | ecoaxstk = 0 | edh = 5.56916922487785 | epot = -190.787609148088 | etot = -144.384401783679
-25800  ekin = 22.1209511995484 |  erot = 18.864639040902 | edyn = 40.9855902404504 | ebond = 7.47389628576866 | eexcv = 0.0584428691272797 | estk = -143.003609868301 | ehbond = -34.3381526590218 | exstk = -23.7884747870076 | ecoaxstk = 0 | edh = 5.5874013429268 | epot = -188.010496816508 | etot = -147.024906576057
-25900  ekin = 21.0943815309449 |  erot = 20.8760681661944 | edyn = 41.9704496971393 | ebond = 7.7586746458623 | eexcv = 0.0279996646162402 | estk = -142.526550944979 | ehbond = -34.5091762229116 | exstk = -24.5399948532663 | ecoaxstk = 0 | edh = 5.5688880500079 | epot = -188.22015966067 | etot = -146.249709963531
-26000  ekin = 20.3524803356713 |  erot = 22.4259611212461 | edyn = 42.7784414569174 | ebond = 6.5514445983697 | eexcv = 0 | estk = -140.431831400628 | ehbond = -35.7412616942971 | exstk = -24.3869969129442 | ecoaxstk = 0 | edh = 5.59261444586969 | epot = -188.41603096363 | etot = -145.637589506713
-26100  ekin = 21.5427255227462 |  erot = 21.3665018170698 | edyn = 42.9092273398161 | ebond = 7.36725336835004 | eexcv = 0.278311039175963 | estk = -143.596267307559 | ehbond = -36.9544583171594 | exstk = -24.5285402029739 | ecoaxstk = 0 | edh = 5.66135234848796 | epot = -191.772349071678 | etot = -148.863121731862
-26200  ekin = 19.4174025777051 |  erot = 22.8511406539219 | edyn = 42.268543231627 | ebond = 6.34744667189294 | eexcv = 0 | estk = -142.102849868939 | ehbond = -35.3841551625944 | exstk = -22.580176519731 | ecoaxstk = 0 | edh = 5.53740549069737 | epot = -188.182329388674 | etot = -145.913786157047
-26300  ekin = 19.1767049390287 |  erot = 21.3724005941999 | edyn = 40.5491055332286 | ebond = 6.75233290281316 | eexcv = 0 | estk = -141.197311307579 | ehbond = -36.3008501243656 | exstk = -23.9103799477626 | ecoaxstk = 0 | edh = 5.50850495707229 | epot = -189.147703519822 | etot = -148.598597986594
-26400  ekin = 21.2199591999475 |  erot = 21.9692605706548 | edyn = 43.1892197706023 | ebond = 6.67466497278972 | eexcv = 0.101495334206504 | estk = -143.785413323256 | ehbond = -36.7964535319377 | exstk = -23.7956459160237 | ecoaxstk = 0 | edh = 5.5163161565542 | epot = -192.085036307667 | etot = -148.895816537064
-26500  ekin = 21.6197486987451 |  erot = 22.2954844512469 | edyn = 43.9152331499921 | ebond = 8.25772647777625 | eexcv = 0.0507180462005104 | estk = -139.582579565389 | ehbond = -35.8055679802843 | exstk = -25.1186103810526 | ecoaxstk = 0 | edh = 5.52054141330552 | epot = -186.677771989443 | etot = -142.762538839451
-26600  ekin = 20.4731891479167 |  erot = 22.6939234597772 | edyn = 43.1671126076939 | ebond = 5.97859849773743 | eexcv = 0 | estk = -144.840031101604 | ehbond = -36.3681827342161 | exstk = -23.1779255871014 | ecoaxstk = 0 | edh = 5.5316106197334 | epot = -192.875930305451 | etot = -149.708817697757
-26700  ekin = 23.062333540601 |  erot = 21.4128675053208 | edyn = 44.4752010459218 | ebond = 7.14733265496181 | eexcv = 0 | estk = -140.952056174938 | ehbond = -37.9336591575765 | exstk = -23.9525539241103 | ecoaxstk = 0 | edh = 5.45018547336221 | epot = -190.240751128301 | etot = -145.765550082379
-26800  ekin = 20.7989366547333 |  erot = 22.0059788339273 | edyn = 42.8049154886606 | ebond = 7.4408914427334 | eexcv = 0.0588879452154615 | estk = -142.991361894533 | ehbond = -35.4969539722767 | exstk = -24.0648996259786 | ecoaxstk = 0 | edh = 5.38567155466069 | epot = -189.667764550179 | etot = -146.862849061518
-26900  ekin = 21.869149376912 |  erot = 25.058368613574 | edyn = 46.9275179904861 | ebond = 7.02103104994236 | eexcv = 0.164826890615774 | estk = -142.690647849072 | ehbond = -33.8246653650169 | exstk = -23.1623012098401 | ecoaxstk = 0 | edh = 5.54236080376171 | epot = -186.949395679609 | etot = -140.021877689123
-27000  ekin = 22.9037023794612 |  erot = 22.3325833354573 | edyn = 45.2362857149185 | ebond = 6.4898699198704 | eexcv = 0 | estk = -142.176057191678 | ehbond = -36.3234363557373 | exstk = -23.477581166032 | ecoaxstk = 0 | edh = 5.41177965491085 | epot = -190.075425138666 | etot = -144.839139423747
-27100  ekin = 23.0539118526097 |  erot = 23.0508357907596 | edyn = 46.1047476433693 | ebond = 7.23602308459144 | eexcv = 0.290330470181482 | estk = -144.655203770485 | ehbond = -33.9021432624934 | exstk = -24.0983676659077 | ecoaxstk = 0 | edh = 5.50034829747277 | epot = -189.62901284664 | etot = -143.524265203271
-27200  ekin = 21.3789559877932 |  erot = 22.3056388238266 | edyn = 43.6845948116198 | ebond = 7.14333667252088 | eexcv = 0 | estk = -141.455496325564 | ehbond = -33.6218174005443 | exstk = -23.7337750111516 | ecoaxstk = 0 | edh = 5.52875040204598 | epot = -186.139001662693 | etot = -142.454406851073
-27300  ekin = 21.5846334334342 |  erot = 23.2800545133556 | edyn = 44.8646879467898 | ebond = 8.09862484625129 | eexcv = 0 | estk = -141.822408895607 | ehbond = -34.2645172124014 | exstk = -24.5472012738516 | ecoaxstk = 0 | edh = 5.51333666253256 | epot = -187.022165873076 | etot = -142.157477926286
-27400  ekin = 19.9433277344359 |  erot = 20.3277587454456 | edyn = 40.2710864798815 | ebond = 8.0007579944978 | eexcv = 0 | estk = -144.309923224958 | ehbond = -35.8145646052588 | exstk = -23.0092243877347 | ecoaxstk = 0 | edh = 5.57728083119201 | epot = -189.555673392262 | etot = -149.28458691238
-27500  ekin = 21.0442253417925 |  erot = 20.993868102875 | edyn = 42.0380934446675 | ebond = 6.58474260461721 | eexcv = 0 | estk = -146.131459355308 | ehbond = -34.6427212945628 | exstk = -23.208720364089 | ecoaxstk = 0 | edh = 5.62051295616347 | epot = -191.777645453179 | etot = -149.739552008512
-27600  ekin = 21.8075166457078 |  erot = 22.531054680593 | edyn = 44.3385713263008 | ebond = 6.56265081994859 | eexcv = 0 | estk = -144.667082469496 | ehbond = -36.1166737170173 | exstk = -24.5518824818361 | ecoaxstk = 0 | edh = 5.56686929406411 | epot = -193.206118554337 | etot = -148.867547228036
-27700  ekin = 21.4847423194382 |  erot = 21.1864049076987 | edyn = 42.6711472271369 | ebond = 6.59145993694518 | eexcv = 0 | estk = -144.277293149323 | ehbond = -37.3354148173446 | exstk = -25.1816659580068 | ecoaxstk = 0 | edh = 5.54327966907401 | epot = -194.659634318655 | etot = -151.988487091518
-27800  ekin = 21.2619803683201 |  erot = 18.2264694998222 | edyn = 39.4884498681424 | ebond = 6.63242329141654 | eexcv = 0 | estk = -144.663903494845 | ehbond = -33.4161003603002 | exstk = -23.6594789151045 | ecoaxstk = 0 | edh = 5.58126838215326 | epot = -189.52579109668 | etot = -150.037341228538
-27900  ekin = 21.7758500097749 |  erot = 23.4407135959073 | edyn = 45.2165636056822 | ebond = 6.61597035706445 | eexcv = 0 | estk = -144.208397970535 | ehbond = -32.4277005350266 | exstk = -26.3510981210715 | ecoaxstk = 0 | edh = 5.53671637785009 | epot = -190.834509891718 | etot = -145.617946286036
-28000  ekin = 20.6868252801323 |  erot = 21.5457268782224 | edyn = 42.2325521583547 | ebond = 7.07646361076306 | eexcv = 0 | estk = -140.631712408064 | ehbond = -34.7424193104983 | exstk = -26.2470817538988 | ecoaxstk = 0 | edh = 5.49309289557247 | epot = -189.051656966125 | etot = -146.81910480777
-28100  ekin = 21.8144552934809 |  erot = 24.4140689703006 | edyn = 46.2285242637815 | ebond = 6.18849570044587 | eexcv = 0.170172123311448 | estk = -143.157303611454 | ehbond = -34.7291445311897 | exstk = -25.6671979988021 | ecoaxstk = 0 | edh = 5.49512358816403 | epot = -191.699854729525 | etot = -145.471330465743
-28200  ekin = 23.0241941408441 |  erot = 22.2326709891494 | edyn = 45.2568651299934 | ebond = 7.70027092368739 | eexcv = 0 | estk = -142.198270644852 | ehbond = -35.2830127767492 | exstk = -24.5775408071173 | ecoaxstk = 0 | edh = 5.5258843240806 | epot = -188.83266898095 | etot = -143.575803850957
-28300  ekin = 22.5382688508435 |  erot = 23.3802397642161 | edyn = 45.9185086150596 | ebond = 6.97945366837298 | eexcv = 0 | estk = -140.974345496361 | ehbond = -34.180879095591 | exstk = -25.6044243088642 | ecoaxstk = 0 | edh = 5.51838799146909 | epot = -188.261807240975 | etot = -142.343298625915
-28400  ekin = 22.4666076032123 |  erot = 22.5065424972582 | edyn = 44.9731501004705 | ebond = 7.32734823269427 | eexcv = 0 | estk = -139.708654802338 | ehbond = -36.6236927224097 | exstk = -25.1222177068213 | ecoaxstk = 0 | edh = 5.52874083739136 | epot = -188.598476161484 | etot = -143.625326061013
-28500  ekin = 22.750998926578 |  erot = 20.7330406474862 | edyn = 43.4840395740642 | ebond = 6.77226066643057 | eexcv = 0 | estk = -143.240803133612 | ehbond = -33.7136611439239 | exstk = -24.8720455845541 | ecoaxstk = 0 | edh = 5.49725873279406 | epot = -189.556990462866 | etot = -146.072950888801
-28600  ekin = 21.8815690200643 |  erot = 23.1282834267668 | edyn = 45.0098524468312 | ebond = 7.11666433600637 | eexcv = 0 | estk = -141.211289438574 | ehbond = -34.6679919394114 | exstk = -23.7257259714567 | ecoaxstk = 0 | edh = 5.52928425377431 | epot = -186.959058759662 | etot = -141.94920631283
-28700  ekin = 22.8013083633926 |  erot = 20.0374748364595 | edyn = 42.8387831998521 | ebond = 6.66542918542758 | eexcv = 0 | estk = -138.896366250894 | ehbond = -37.1041018336559 | exstk = -22.6542049191253 | ecoaxstk = 0 | edh = 5.56663975285377 | epot = -186.422604065394 | etot = -143.583820865542
-28800  ekin = 22.4200777981284 |  erot = 25.3803571090652 | edyn = 47.8004349071936 | ebond = 6.64981769606817 | eexcv = 0 | estk = -140.182873045594 | ehbond = -34.5754885184059 | exstk = -24.2913275166126 | ecoaxstk = 0 | edh = 5.54218811888681 | epot = -186.857683265658 | etot = -139.057248358464
-28900  ekin = 23.4516570906363 |  erot = 22.2019222167539 | edyn = 45.6535793073903 | ebond = 7.76201636501974 | eexcv = 0.195840984961088 | estk = -141.146555637184 | ehbond = -35.0161289858447 | exstk = -22.9629207549956 | ecoaxstk = 0 | edh = 5.49219532834201 | epot = -185.675552699702 | etot = -140.021973392312
-29000  ekin = 24.3869065850009 |  erot = 24.484267278318 | edyn = 48.871173863319 | ebond = 6.07133406649104 | eexcv = 0 | estk = -142.828370297529 | ehbond = -34.2195811307933 | exstk = -22.7788235561894 | ecoaxstk = 0 | edh = 5.49061223280678 | epot = -188.264828685214 | etot = -139.393654821895
-29100  ekin = 22.9778401148607 |  erot = 20.6397343099631 | edyn = 43.6175744248238 | ebond = 7.90223403959139 | eexcv = 0 | estk = -144.325113119231 | ehbond = -31.4037944030185 | exstk = -22.9298307178009 | ecoaxstk = 0 | edh = 5.49893242058253 | epot = -185.257571779876 | etot = -141.639997355053
-29200  ekin = 23.04205852138 |  erot = 20.2384290668741 | edyn = 43.2804875882542 | ebond = 6.86646312904978 | eexcv = 0.216892899692614 | estk = -142.130147831232 | ehbond = -35.2438118017623 | exstk = -21.7590789722008 | ecoaxstk = 0 | edh = 5.58119516832828 | epot = -186.468487408125 | etot = -143.18799981987
-29300  ekin = 24.0010439025636 |  erot = 20.862921068504 | edyn = 44.8639649710676 | ebond = 6.62905818888893 | eexcv = 0 | estk = -143.569935344057 | ehbond = -32.5395594030899 | exstk = -22.2542554671281 | ecoaxstk = 0 | edh = 5.65237471939176 | epot = -186.082317305995 | etot = -141.218352334927
-29400  ekin = 22.4665181259078 |  erot = 22.8661117704359 | edyn = 45.3326298963437 | ebond = 6.37265272766396 | eexcv = 0.0157848390184308 | estk = -143.155278320538 | ehbond = -33.8476703988718 | exstk = -23.7820371970853 | ecoaxstk = 0 | edh = 5.57692562254891 | epot = -188.819622727264 | etot = -143.48699283092
-29500  ekin = 22.3988083474807 |  erot = 24.299389507893 | edyn = 46.6981978553737 | ebond = 5.66568869326558 | eexcv = 0.184247555367269 | estk = -140.620967018794 | ehbond = -32.9124372348639 | exstk = -22.9643094988879 | ecoaxstk = 0 | edh = 5.55770614345153 | epot = -185.090071360461 | etot = -138.391873505087
-29600  ekin = 24.2747487178167 |  erot = 22.6844562158387 | edyn = 46.9592049336555 | ebond = 7.7112694165262 | eexcv = 0 | estk = -141.249168545246 | ehbond = -34.932759516343 | exstk = -22.7290245690483 | ecoaxstk = 0 | edh = 5.55473148633639 | epot = -185.644951727775 | etot = -138.685746794119
-29700  ekin = 22.5200117237024 |  erot = 22.314692460787 | edyn = 44.8347041844894 | ebond = 6.71362327895418 | eexcv = 0 | estk = -142.095433201436 | ehbond = -33.2880601314132 | exstk = -23.6306348195679 | ecoaxstk = 0 | edh = 5.52913651930285 | epot = -186.77136835416 | etot = -141.93666416967
-29800  ekin = 21.9711968141592 |  erot = 22.0148282728085 | edyn = 43.9860250869676 | ebond = 6.49725262686311 | eexcv = 0 | estk = -142.038529065505 | ehbond = -32.1317531050394 | exstk = -23.8504172041137 | ecoaxstk = 0 | edh = 5.61398044128745 | epot = -185.909466306507 | etot = -141.92344121954
-29900  ekin = 17.9277105788877 |  erot = 23.174049232577 | edyn = 41.1017598114647 | ebond = 7.92082780965273 | eexcv = 0 | estk = -144.022153406644 | ehbond = -32.1408896184262 | exstk = -25.8069398083832 | ecoaxstk = 0 | edh = 5.64573676027078 | epot = -188.40341826353 | etot = -147.301658452065
-30000  ekin = 17.7669048390463 |  erot = 21.638699025911 | edyn = 39.4056038649573 | ebond = 7.98761734565798 | eexcv = 0 | estk = -140.070675611189 | ehbond = -36.0880308555106 | exstk = -24.439214494811 | ecoaxstk = 0 | edh = 5.54118019537272 | epot = -187.069123420479 | etot = -147.663519555522
-30100  ekin = 21.7044756993235 |  erot = 21.5460273402198 | edyn = 43.2505030395433 | ebond = 6.56004778782058 | eexcv = 0 | estk = -142.677307135059 | ehbond = -36.1051009992778 | exstk = -23.9925847875115 | ecoaxstk = 0 | edh = 5.45643285076362 | epot = -190.758512283264 | etot = -147.50800924372
-30200  ekin = 22.8708250517528 |  erot = 22.2011401133229 | edyn = 45.0719651650757 | ebond = 7.13327086001692 | eexcv = 0.000435811269009705 | estk = -143.377875492334 | ehbond = -35.8886283114163 | exstk = -22.1019031556335 | ecoaxstk = 0 | edh = 5.53033796846573 | epot = -188.704362319632 | etot = -143.632397154556
-30300  ekin = 21.7873516224365 |  erot = 19.7595365098221 | edyn = 41.5468881322586 | ebond = 6.59885030908754 | eexcv = 0 | estk = -141.974470826554 | ehbond = -34.1788539831517 | exstk = -25.1263911415262 | ecoaxstk = 0 | edh = 5.63367428158923 | epot = -189.047191360555 | etot = -147.500303228296
-30400  ekin = 24.3642485203417 |  erot = 21.1768162149548 | edyn = 45.5410647352965 | ebond = 6.19675848174031 | eexcv = 0 | estk = -140.640444485178 | ehbond = -34.7812710459938 | exstk = -23.5480767993423 | ecoaxstk = 0 | edh = 5.64437933648637 | epot = -187.128654512287 | etot = -141.587589776991
-30500  ekin = 19.9785991808823 |  erot = 19.8691661336005 | edyn = 39.8477653144828 | ebond = 7.36802406089549 | eexcv = 0.00713828456501962 | estk = -142.328404589005 | ehbond = -34.6370112629568 | exstk = -22.6859444285941 | ecoaxstk = 0 | edh = 5.61657425687321 | epot = -186.659623678222 | etot = -146.81185836374
-30600  ekin = 24.2172591444767 |  erot = 22.1697327370122 | edyn = 46.3869918814889 | ebond = 6.64644233195131 | eexcv = 0.0812236202850902 | estk = -144.18142833944 | ehbond = -32.5340627711156 | exstk = -22.1226945646148 | ecoaxstk = 0 | edh = 5.61482068717465 | epot = -186.495699035759 | etot = -140.10870715427
-30700  ekin = 21.4101862961246 |  erot = 23.5554399365458 | edyn = 44.9656262326703 | ebond = 5.90410921293137 | eexcv = 0.00230461243480475 | estk = -143.813178949465 | ehbond = -35.4903548488758 | exstk = -21.5674389094655 | ecoaxstk = 0 | edh = 5.6011879427348 | epot = -189.363370939705 | etot = -144.397744707035
-30800  ekin = 21.8519644363819 |  erot = 22.0826543983001 | edyn = 43.934618834682 | ebond = 5.83381253366029 | eexcv = 0 | estk = -140.792530576412 | ehbond = -34.7156518626261 | exstk = -21.6077448128538 | ecoaxstk = 0 | edh = 5.57104746410925 | epot = -185.711067254122 | etot = -141.77644841944
-30900  ekin = 21.9107615839999 |  erot = 23.1380922161677 | edyn = 45.0488538001676 | ebond = 6.21571949052234 | eexcv = 0 | estk = -143.914102378054 | ehbond = -32.8325111142461 | exstk = -22.365792917798 | ecoaxstk = 0 | edh = 5.67628697734297 | epot = -187.220399942233 | etot = -142.171546142065
-31000  ekin = 21.2859388869933 |  erot = 22.3146999838334 | edyn = 43.6006388708266 | ebond = 6.53277143472293 | eexcv = 0.0124444049055894 | estk = -142.127783218573 | ehbond = -35.1702536820066 | exstk = -22.3422205238804 | ecoaxstk = 0 | edh = 5.56613148174657 | epot = -187.528910103085 | etot = -143.928271232258
-31100  ekin = 22.9039501019053 |  erot = 21.9027406847075 | edyn = 44.8066907866128 | ebond = 8.65711908899403 | eexcv = 0.000309729651340167 | estk = -141.52046845015 | ehbond = -35.4159338297652 | exstk = -21.7209779558054 | ecoaxstk = 0 | edh = 5.62885563434161 | epot = -184.371095782733 | etot = -139.56440499612
-31200  ekin = 20.5559903252513 |  erot = 20.3176356977077 | edyn = 40.873626022959 | ebond = 5.85686737534768 | eexcv = 0 | estk = -143.199325829779 | ehbond = -35.9686417074002 | exstk = -21.5931324372242 | ecoaxstk = 0 | edh = 5.58333310962158 | epot = -189.320899489434 | etot = -148.447273466475
-31300  ekin = 20.2187143262626 |  erot = 21.7550734031808 | edyn = 41.9737877294434 | ebond = 7.46583855015981 | eexcv = 0 | estk = -142.38930354344 | ehbond = -33.5483083625499 | exstk = -23.7788304336456 | ecoaxstk = 0 | edh = 5.70290189415139 | epot = -186.547701895325 | etot = -144.573914165881
-31400  ekin = 22.2158761750147 |  erot = 21.4854845461104 | edyn = 43.7013607211252 | ebond = 7.47896364704825 | eexcv = 0 | estk = -143.94050997573 | ehbond = -35.6613878496161 | exstk = -23.904865701517 | ecoaxstk = 0 | edh = 5.69080583184475 | epot = -190.336994047971 | etot = -146.635633326845
-31500  ekin = 21.2866393316436 |  erot = 22.7394647939261 | edyn = 44.0261041255697 | ebond = 7.16673082736517 | eexcv = 0 | estk = -143.539159516516 | ehbond = -35.3956853197643 | exstk = -24.6647884184112 | ecoaxstk = 0 | edh = 5.66590658093506 | epot = -190.766995846392 | etot = -146.740891720822
-31600  ekin = 21.1559588609012 |  erot = 22.3595510640782 | edyn = 43.5155099249795 | ebond = 6.36228219525796 | eexcv = 0.011487530718271 | estk = -141.698283201739 | ehbond = -34.4801464186731 | exstk = -21.637054224025 | ecoaxstk = 0 | edh = 5.68983367154588 | epot = -185.751880446915 | etot = -142.236370521936
-31700  ekin = 22.6093869601429 |  erot = 23.4002463496777 | edyn = 46.0096333098206 | ebond = 8.50981167105335 | eexcv = 0.136597044675176 | estk = -141.253699690731 | ehbond = -35.4078965564614 | exstk = -22.0649908066715 | ecoaxstk = 0 | edh = 5.68935692021975 | epot = -184.390821417915 | etot = -138.381188108095
-31800  ekin = 21.4997478203899 |  erot = 22.5668129308002 | edyn = 44.0665607511901 | ebond = 6.95895018035865 | eexcv = 0.0987849458481133 | estk = -139.503776950548 | ehbond = -36.1692901222371 | exstk = -22.3103799784813 | ecoaxstk = 0 | edh = 5.67495082514882 | epot = -185.250761099911 | etot = -141.184200348721
-31900  ekin = 21.4288085964005 |  erot = 23.1899318239372 | edyn = 44.6187404203376 | ebond = 8.30496349557734 | eexcv = 0.011729448787881 | estk = -142.121603725623 | ehbond = -33.922575453567 | exstk = -22.0944887936435 | ecoaxstk = 0 | edh = 5.78102504997887 | epot = -184.040949978489 | etot = -139.422209558152
-32000  ekin = 20.8183445290478 |  erot = 21.7504019838178 | edyn = 42.5687465128656 | ebond = 7.38501511811196 | eexcv = 0.00359015868250706 | estk = -140.877134127344 | ehbond = -32.6174252584221 | exstk = -22.8708521738234 | ecoaxstk = 0 | edh = 5.8380767733491 | epot = -183.138729509446 | etot = -140.569982996581
-32100  ekin = 22.9089662288862 |  erot = 21.7022355982097 | edyn = 44.6112018270958 | ebond = 7.45316535122242 | eexcv = 0 | estk = -135.000685969679 | ehbond = -33.7849173817668 | exstk = -23.6791498247591 | ecoaxstk = 0 | edh = 5.63965129877143 | epot = -179.371936526211 | etot = -134.760734699115
-32200  ekin = 25.1488472307947 |  erot = 22.5070012284441 | edyn = 47.6558484592387 | ebond = 7.16744817421448 | eexcv = 0.145515255256362 | estk = -138.767038912667 | ehbond = -34.6607276862346 | exstk = -23.8876045028316 | ecoaxstk = 0 | edh = 5.80928952571059 | epot = -184.193118146552 | etot = -136.537269687313
-32300  ekin = 22.0028623778753 |  erot = 22.4773407705142 | edyn = 44.4802031483895 | ebond = 6.90990790126514 | eexcv = 0 | estk = -141.396595976327 | ehbond = -35.990079559854 | exstk = -22.5946232946739 | ecoaxstk = 0 | edh = 5.70719349217262 | epot = -187.364197437417 | etot = -142.883994289028
-32400  ekin = 23.9576088726001 |  erot = 25.3620617077801 | edyn = 49.3196705803802 | ebond = 5.9856022796287 | eexcv = 0 | estk = -144.724660726509 | ehbond = -36.1090208984978 | exstk = -23.9313896510928 | ecoaxstk = 0 | edh = 5.64391317921835 | epot = -193.135555817252 | etot = -143.815885236872
-32500  ekin = 22.019977619849 |  erot = 22.0298733070069 | edyn = 44.0498509268559 | ebond = 7.34684482300677 | eexcv = 0.0334679451877075 | estk = -141.97838591945 | ehbond = -35.7610607269811 | exstk = -21.8897325513081 | ecoaxstk = 0 | edh = 5.61039840205039 | epot = -186.638468027494 | etot = -142.588617100638
-32600  ekin = 21.6285267245963 |  erot = 21.2288708701768 | edyn = 42.8573975947732 | ebond = 6.88077854199489 | eexcv = 0 | estk = -142.818607474263 | ehbond = -33.7088739963884 | exstk = -22.8163997643256 | ecoaxstk = 0 | edh = 5.40535532294725 | epot = -187.057747370035 | etot = -144.200349775261
-32700  ekin = 19.7669571719628 |  erot = 21.7509779189256 | edyn = 41.5179350908884 | ebond = 7.40364989128388 | eexcv = 0 | estk = -142.27292490352 | ehbond = -34.5514755700288 | exstk = -23.2825961185948 | ecoaxstk = 0 | edh = 5.3523834618167 | epot = -187.350963239043 | etot = -145.833028148155
-32800  ekin = 21.3634190359234 |  erot = 22.3938956426218 | edyn = 43.7573146785452 | ebond = 7.18231055448856 | eexcv = 0 | estk = -143.669545532361 | ehbond = -31.803745716794 | exstk = -24.8626034608324 | ecoaxstk = 0 | edh = 5.32875190224814 | epot = -187.824832253251 | etot = -144.067517574706
-32900  ekin = 22.255205248635 |  erot = 21.1386773303972 | edyn = 43.3938825790322 | ebond = 7.03456168728397 | eexcv = 0 | estk = -142.969031725676 | ehbond = -33.3670036900907 | exstk = -24.3129768614888 | ecoaxstk = 0 | edh = 5.41315004777366 | epot = -188.201300542198 | etot = -144.807417963166
-33000  ekin = 21.2014757119476 |  erot = 24.2576932591951 | edyn = 45.4591689711426 | ebond = 6.76535696960558 | eexcv = 0 | estk = -142.753748441925 | ehbond = -35.7459301800829 | exstk = -24.4884989029081 | ecoaxstk = 0 | edh = 5.46744166350391 | epot = -190.755378891806 | etot = -145.296209920664
-33100  ekin = 23.9815389319812 |  erot = 24.1088552656891 | edyn = 48.0903941976702 | ebond = 6.28341718980247 | eexcv = 0 | estk = -139.045787193211 | ehbond = -34.5573417685804 | exstk = -25.2177625668449 | ecoaxstk = 0 | edh = 5.43918194244665 | epot = -187.098292396387 | etot = -139.007898198717
-33200  ekin = 23.3782103157101 |  erot = 20.4302589305883 | edyn = 43.8084692462984 | ebond = 6.66364669047989 | eexcv = 0 | estk = -140.540152198403 | ehbond = -35.8195665464496 | exstk = -24.4978773492559 | ecoaxstk = 0 | edh = 5.35012818556904 | epot = -188.84382121806 | etot = -145.035351971761
-33300  ekin = 22.701599469658 |  erot = 20.4332164939007 | edyn = 43.1348159635587 | ebond = 7.92983554496193 | eexcv = 0 | estk = -143.744249019378 | ehbond = -35.5446341683248 | exstk = -23.9760100132991 | ecoaxstk = 0 | edh = 5.45531525926981 | epot = -189.87974239677 | etot = -146.744926433211
-33400  ekin = 22.2678067628213 |  erot = 23.0070331526182 | edyn = 45.2748399154395 | ebond = 5.72987935328471 | eexcv = 0 | estk = -140.002514447229 | ehbond = -34.9823857863021 | exstk = -25.2131203151281 | ecoaxstk = 0 | edh = 5.42757235220319 | epot = -189.040568843171 | etot = -143.765728927731
-33500  ekin = 22.6654522540478 |  erot = 22.9965005702615 | edyn = 45.6619528243093 | ebond = 5.78327517892011 | eexcv = 0.25412861267664 | estk = -142.581695286781 | ehbond = -35.959361033529 | exstk = -24.9289080091392 | ecoaxstk = 0 | edh = 5.40254166521166 | epot = -192.030018872641 | etot = -146.368066048331
-33600  ekin = 22.4243520464501 |  erot = 20.9611919609126 | edyn = 43.3855440073627 | ebond = 7.13521343520474 | eexcv = 0 | estk = -139.711931809456 | ehbond = -37.243571640517 | exstk = -23.1267009405715 | ecoaxstk = 0 | edh = 5.46297246820274 | epot = -187.484018487137 | etot = -144.098474479774
-33700  ekin = 23.7239388125786 |  erot = 22.3827184751294 | edyn = 46.106657287708 | ebond = 5.90284240742705 | eexcv = 0 | estk = -140.460344259074 | ehbond = -37.1500040987964 | exstk = -23.56239286486 | ecoaxstk = 0 | edh = 5.53535825301072 | epot = -189.734540562293 | etot = -143.627883274585
-33800  ekin = 22.4761339592941 |  erot = 20.6545480721216 | edyn = 43.1306820314157 | ebond = 7.96095300428022 | eexcv = 0 | estk = -142.613000296884 | ehbond = -36.0318455655827 | exstk = -23.1280060180937 | ecoaxstk = 0 | edh = 5.36373611594864 | epot = -188.448162760332 | etot = -145.317480728916
-33900  ekin = 25.4537909732608 |  erot = 18.9775925608877 | edyn = 44.4313835341485 | ebond = 6.77384132706396 | eexcv = 0 | estk = -140.559859418141 | ehbond = -37.2569701016561 | exstk = -24.9082844121497 | ecoaxstk = 0 | edh = 5.39716422358766 | epot = -190.554108381295 | etot = -146.122724847147
-34000  ekin = 22.2346386941295 |  erot = 22.5431874802047 | edyn = 44.7778261743342 | ebond = 7.75941814846685 | eexcv = 0 | estk = -136.175719266649 | ehbond = -35.3023358216702 | exstk = -24.5225491558295 | ecoaxstk = 0 | edh = 5.34214211219272 | epot = -182.89904398349 | etot = -138.121217809155
-34100  ekin = 24.4023583286039 |  erot = 20.3557146804697 | edyn = 44.7580730090735 | ebond = 7.52949269336563 | eexcv = 0 | estk = -140.200579151843 | ehbond = -36.2578880723036 | exstk = -22.7508584583307 | ecoaxstk = 0 | edh = 5.32865101877092 | epot = -186.351181970341 | etot = -141.593108961267
-34200  ekin = 23.9808510327265 |  erot = 23.0375345002983 | edyn = 47.0183855330248 | ebond = 7.18315027552781 | eexcv = 0 | estk = -143.043130436948 | ehbond = -35.5652144578976 | exstk = -24.236359073077 | ecoaxstk = 0 | edh = 5.27602568339467 | epot = -190.385528009 | etot = -143.367142475976
-34300  ekin = 21.5805085805152 |  erot = 21.1569758403106 | edyn = 42.7374844208259 | ebond = 7.61296603480323 | eexcv = 0 | estk = -139.760377322374 | ehbond = -36.3437938222033 | exstk = -24.1039475170817 | ecoaxstk = 0 | edh = 5.1869513686523 | epot = -187.408201258204 | etot = -144.670716837378
-34400  ekin = 20.4505104288381 |  erot = 21.7799407551079 | edyn = 42.230451183946 | ebond = 7.43949526607034 | eexcv = 0 | estk = -144.323708024669 | ehbond = -35.8773888036147 | exstk = -22.9846541435599 | ecoaxstk = 0 | edh = 5.3735095051514 | epot = -190.372746200621 | etot = -148.142295016675
-34500  ekin = 21.2064230040486 |  erot = 23.658668191638 | edyn = 44.8650911956866 | ebond = 6.09296540394831 | eexcv = 0.00431728083217608 | estk = -141.074410451175 | ehbond = -36.5309724153227 | exstk = -22.1122366929786 | ecoaxstk = 0 | edh = 5.34118404948226 | epot = -188.279152825214 | etot = -143.414061629527
-34600  ekin = 20.9918741609723 |  erot = 19.4354864913391 | edyn = 40.4273606523114 | ebond = 7.15746212214966 | eexcv = 0.0108368974531898 | estk = -139.294414797017 | ehbond = -35.9664527049182 | exstk = -23.1023666829226 | ecoaxstk = 0 | edh = 5.28344496960779 | epot = -185.911490195647 | etot = -145.484129543336
-34700  ekin = 21.1061690053264 |  erot = 18.7320139879793 | edyn = 39.8381829933058 | ebond = 5.80867517051602 | eexcv = 0 | estk = -140.948236079407 | ehbond = -36.6965916820319 | exstk = -23.6257538130411 | ecoaxstk = 0 | edh = 5.31933497128898 | epot = -190.142571432675 | etot = -150.304388439369
-34800  ekin = 21.817193675295 |  erot = 23.2335572950188 | edyn = 45.0507509703138 | ebond = 7.58984346696996 | eexcv = 0.00955083579968513 | estk = -141.085826031767 | ehbond = -34.6006876180568 | exstk = -23.356658523349 | ecoaxstk = 0 | edh = 5.44152864421708 | epot = -186.002249226186 | etot = -140.951498255873
-34900  ekin = 20.5090002012144 |  erot = 20.0291190094927 | edyn = 40.5381192107071 | ebond = 7.08850168494775 | eexcv = 0.000844830640752393 | estk = -141.679408498448 | ehbond = -34.8004737155853 | exstk = -22.3743034508742 | ecoaxstk = 0 | edh = 5.43608091188846 | epot = -186.328758237431 | etot = -145.790639026723
-35000  ekin = 20.7654882540253 |  erot = 19.4213105810467 | edyn = 40.186798835072 | ebond = 7.70381116432114 | eexcv = 0.00405409690159926 | estk = -141.356231053588 | ehbond = -32.7114876115487 | exstk = -22.9488708364042 | ecoaxstk = 0 | edh = 5.47108441620181 | epot = -183.837639824117 | etot = -143.650840989045
-35100  ekin = 22.694193638796 |  erot = 21.132288079231 | edyn = 43.8264817180271 | ebond = 6.60648687894894 | eexcv = 9.43363076681452e-05 | estk = -140.84140584076 | ehbond = -31.78052082889 | exstk = -25.0963928733817 | ecoaxstk = 0 | edh = 5.48621986238137 | epot = -185.625518465393 | etot = -141.799036747366
-35200  ekin = 21.4258157409658 |  erot = 21.6764074931853 | edyn = 43.1022232341511 | ebond = 6.00709885017611 | eexcv = 0 | estk = -140.979694743249 | ehbond = -36.4932111780682 | exstk = -23.3538737237453 | ecoaxstk = 0 | edh = 5.39000582544896 | epot = -189.429674969437 | etot = -146.327451735286
-35300  ekin = 20.7302419871647 |  erot = 20.7699218682689 | edyn = 41.5001638554336 | ebond = 6.91968699675914 | eexcv = 0 | estk = -140.757755555319 | ehbond = -34.3475799555641 | exstk = -23.2316021737659 | ecoaxstk = 0 | edh = 5.3329973608149 | epot = -186.084253327074 | etot = -144.584089471641
-35400  ekin = 23.2592130279906 |  erot = 20.8101982839772 | edyn = 44.0694113119677 | ebond = 6.5937554641111 | eexcv = 0 | estk = -141.047069297301 | ehbond = -34.0999362537718 | exstk = -25.2033024347868 | ecoaxstk = 0 | edh = 5.24949822650702 | epot = -188.507054295242 | etot = -144.437642983274
-35500  ekin = 20.0448650487912 |  erot = 23.950234679702 | edyn = 43.9950997284932 | ebond = 6.02563843297716 | eexcv = 0 | estk = -143.575063472783 | ehbond = -32.8354076005279 | exstk = -24.2585390702286 | ecoaxstk = 0 | edh = 5.35544071857422 | epot = -189.287930991988 | etot = -145.292831263495
-35600  ekin = 21.5436702077563 |  erot = 22.837699793747 | edyn = 44.3813700015033 | ebond = 7.98947840269776 | eexcv = 0 | estk = -141.716353097056 | ehbond = -34.9435663405448 | exstk = -24.7062090016191 | ecoaxstk = 0 | edh = 5.31797098442604 | epot = -188.058679052097 | etot = -143.677309050593
-35700  ekin = 21.2988583042835 |  erot = 22.7089804870849 | edyn = 44.0078387913684 | ebond = 7.57586525735585 | eexcv = 0 | estk = -145.193366333261 | ehbond = -33.7283081718849 | exstk = -23.2300713119214 | ecoaxstk = 0 | edh = 5.36528268250614 | epot = -189.210597877205 | etot = -145.202759085837
-35800  ekin = 19.9336286100833 |  erot = 23.2743718741081 | edyn = 43.2080004841914 | ebond = 6.69804731039872 | eexcv = 0.0275079569089554 | estk = -137.298205894207 | ehbond = -33.6740765463012 | exstk = -24.3758450569771 | ecoaxstk = 0 | edh = 5.40506697714489 | epot = -183.217505253033 | etot = -140.009504768842
-35900  ekin = 22.066044371744 |  erot = 23.0495566305204 | edyn = 45.1156010022644 | ebond = 6.57660869112155 | eexcv = 0 | estk = -142.57093580448 | ehbond = -35.7730414639593 | exstk = -25.3429838731461 | ecoaxstk = 0 | edh = 5.48237549880648 | epot = -191.627976951657 | etot = -146.512375949393
-36000  ekin = 21.0961252884696 |  erot = 22.3465130362821 | edyn = 43.4426383247518 | ebond = 7.13359579247998 | eexcv = 0 | estk = -143.156279816207 | ehbond = -37.8678410712253 | exstk = -25.2988294611241 | ecoaxstk = 0 | edh = 5.45396336470117 | epot = -193.735391191376 | etot = -150.292752866624
-36100  ekin = 21.6518951883455 |  erot = 20.5137830554729 | edyn = 42.1656782438185 | ebond = 7.37948026190779 | eexcv = 0 | estk = -143.13867322278 | ehbond = -34.6193050852335 | exstk = -25.6933042771436 | ecoaxstk = 0 | edh = 5.40480872232898 | epot = -190.66699360092 | etot = -148.501315357102
-36200  ekin = 23.9075423322781 |  erot = 22.3222475077153 | edyn = 46.2297898399934 | ebond = 7.56032371763538 | eexcv = 0.000494154337354644 | estk = -142.711009344829 | ehbond = -34.3155350690308 | exstk = -24.8913260190664 | ecoaxstk = 0 | edh = 5.39473754650561 | epot = -188.962315014448 | etot = -142.732525174455
-36300  ekin = 20.719622056418 |  erot = 22.2420605865347 | edyn = 42.9616826429527 | ebond = 7.28189672377497 | eexcv = 0 | estk = -142.149813642732 | ehbond = -32.6451482269847 | exstk = -22.9259282194569 | ecoaxstk = 0 | edh = 5.39869139916999 | epot = -185.040301966229 | etot = -142.078619323276
-36400  ekin = 22.9799890001765 |  erot = 20.872675202854 | edyn = 43.8526642030305 | ebond = 7.19489732942718 | eexcv = 0 | estk = -141.80328379465 | ehbond = -33.5041178751847 | exstk = -23.8140896093069 | ecoaxstk = 0 | edh = 5.4966944687398 | epot = -186.429899480975 | etot = -142.577235277944
-36500  ekin = 22.6088564869101 |  erot = 21.6487386550876 | edyn = 44.2575951419976 | ebond = 6.48451844710045 | eexcv = 0 | estk = -138.222619438267 | ehbond = -35.8174860634847 | exstk = -23.8957685167795 | ecoaxstk = 0 | edh = 5.43235886425938 | epot = -186.018996707171 | etot = -141.761401565174
-36600  ekin = 22.516206092665 |  erot = 24.1487369244604 | edyn = 46.6649430171254 | ebond = 7.18926281926159 | eexcv = 0 | estk = -142.399143532034 | ehbond = -36.2523078995255 | exstk = -25.0540580038501 | ecoaxstk = 0 | edh = 5.48551174714549 | epot = -191.030734869002 | etot = -144.365791851877
-36700  ekin = 21.891471597244 |  erot = 25.9924594862867 | edyn = 47.8839310835307 | ebond = 7.66864306285089 | eexcv = 0 | estk = -144.132096568938 | ehbond = -34.5124398845535 | exstk = -24.548961564977 | ecoaxstk = 0 | edh = 5.52967753076799 | epot = -189.99517742485 | etot = -142.111246341319
-36800  ekin = 22.9917819487327 |  erot = 22.0416271316226 | edyn = 45.0334090803553 | ebond = 7.29020379467584 | eexcv = 0 | estk = -140.913216868042 | ehbond = -36.738324024616 | exstk = -25.8350232592196 | ecoaxstk = 0 | edh = 5.46915672855298 | epot = -190.727203628649 | etot = -145.693794548294
-36900  ekin = 21.6989680822459 |  erot = 21.3799759753367 | edyn = 43.0789440575826 | ebond = 7.31944357172968 | eexcv = 0 | estk = -142.694779986956 | ehbond = -33.3599487684629 | exstk = -24.6395704237766 | ecoaxstk = 0 | edh = 5.48074442824392 | epot = -187.894111179222 | etot = -144.815167121639
-37000  ekin = 23.5532993818377 |  erot = 23.2856952838013 | edyn = 46.838994665639 | ebond = 8.54572952809898 | eexcv = 0 | estk = -143.022733438659 | ehbond = -33.8063946533751 | exstk = -24.5673848517275 | ecoaxstk = 0 | edh = 5.54987564155776 | epot = -187.300907774105 | etot = -140.461913108465
-37100  ekin = 21.3015006724193 |  erot = 22.7152367312833 | edyn = 44.0167374037027 | ebond = 7.54552399542731 | eexcv = 0 | estk = -138.246277078063 | ehbond = -35.6950639169528 | exstk = -24.842848634848 | ecoaxstk = 0 | edh = 5.53469254231466 | epot = -185.703973092122 | etot = -141.687235688419
-37200  ekin = 21.6726379577199 |  erot = 23.6739248424968 | edyn = 45.3465628002166 | ebond = 6.71458143097396 | eexcv = 0.0686655945757198 | estk = -139.507162970745 | ehbond = -36.0042501053772 | exstk = -24.4563673352959 | ecoaxstk = 0 | edh = 5.52893796949881 | epot = -187.65559541637 | etot = -142.309032616153
-37300  ekin = 23.3929933294786 |  erot = 21.0637073456152 | edyn = 44.4567006750938 | ebond = 5.60394689884059 | eexcv = 0 | estk = -135.940350142309 | ehbond = -36.5979614100477 | exstk = -24.0801465245144 | ecoaxstk = 0 | edh = 5.58844522131312 | epot = -185.426065956718 | etot = -140.969365281624
-37400  ekin = 21.0704860790478 |  erot = 21.6298865065551 | edyn = 42.7003725856028 | ebond = 6.44563671009097 | eexcv = 0.00998596960568162 | estk = -141.111801341455 | ehbond = -34.9565622370738 | exstk = -25.8851603191999 | ecoaxstk = 0 | edh = 5.65620703479736 | epot = -189.841694183235 | etot = -147.141321597632
-37500  ekin = 22.29236927613 |  erot = 20.049027500612 | edyn = 42.341396776742 | ebond = 7.17781602945513 | eexcv = 0 | estk = -142.146241230375 | ehbond = -35.4140993563468 | exstk = -26.1435995238861 | ecoaxstk = 0 | edh = 5.63371938764039 | epot = -190.892404693512 | etot = -148.55100791677
-37600  ekin = 20.9553931316246 |  erot = 20.9203755784073 | edyn = 41.8757687100319 | ebond = 6.40132794748527 | eexcv = 0 | estk = -143.614296136154 | ehbond = -35.3988756649281 | exstk = -24.1814598787347 | ecoaxstk = 0 | edh = 5.56676974784454 | epot = -191.226533984487 | etot = -149.350765274455
-37700  ekin = 22.0513684450737 |  erot = 21.1154096252592 | edyn = 43.1667780703329 | ebond = 5.73723946823896 | eexcv = 0 | estk = -141.286082398249 | ehbond = -36.1209920538685 | exstk = -25.4006574703439 | ecoaxstk = 0 | edh = 5.47379760790959 | epot = -191.596694846313 | etot = -148.42991677598
-37800  ekin = 22.4655467398968 |  erot = 23.0264086764207 | edyn = 45.4919554163175 | ebond = 6.19411975444086 | eexcv = 0.00951666516154008 | estk = -138.967966341257 | ehbond = -35.3947123960434 | exstk = -25.2130054195588 | ecoaxstk = 0 | edh = 5.40470071493586 | epot = -187.967347022321 | etot = -142.475391606004
-37900  ekin = 21.6797163118952 |  erot = 23.2614718296517 | edyn = 44.9411881415469 | ebond = 7.64594273275702 | eexcv = 0 | estk = -141.026332768349 | ehbond = -36.8246304194905 | exstk = -24.1057253221903 | ecoaxstk = 0 | edh = 5.42396471704588 | epot = -188.886781060227 | etot = -143.94559291868
-38000  ekin = 23.3960772729725 |  erot = 22.7986749635056 | edyn = 46.1947522364781 | ebond = 6.71757118151788 | eexcv = 0 | estk = -141.448401064314 | ehbond = -35.6142897820448 | exstk = -24.750294678348 | ecoaxstk = 0 | edh = 5.41759455671413 | epot = -189.677819786474 | etot = -143.483067549996
-38100  ekin = 22.0481829895552 |  erot = 20.78203783295 | edyn = 42.8302208225052 | ebond = 5.9737078639571 | eexcv = 0.00705764390890952 | estk = -138.97986174503 | ehbond = -33.9159404244194 | exstk = -25.9722226398658 | ecoaxstk = 0 | edh = 5.42664511396262 | epot = -187.460614187487 | etot = -144.630393364982
-38200  ekin = 19.4847719770354 |  erot = 24.9640084249426 | edyn = 44.4487804019779 | ebond = 7.74087783823855 | eexcv = 0 | estk = -139.59104953262 | ehbond = -36.5180158547263 | exstk = -23.7028810094224 | ecoaxstk = 0 | edh = 5.48416845812941 | epot = -186.5869001004 | etot = -142.138119698422
-38300  ekin = 21.6274440845177 |  erot = 21.5777484804103 | edyn = 43.205192564928 | ebond = 5.90047843841969 | eexcv = 0 | estk = -139.248348489269 | ehbond = -33.0718884738061 | exstk = -25.1895180218108 | ecoaxstk = 0 | edh = 5.43836067050951 | epot = -186.170915875956 | etot = -142.965723311028
-38400  ekin = 22.9431069773283 |  erot = 20.7926954607725 | edyn = 43.7358024381008 | ebond = 6.48364362742336 | eexcv = 0.023282632215971 | estk = -141.589782682874 | ehbond = -33.8723624989663 | exstk = -24.6462475191719 | ecoaxstk = 0 | edh = 5.45189155787474 | epot = -188.149574883498 | etot = -144.413772445398
-38500  ekin = 21.5325804791896 |  erot = 22.131139954167 | edyn = 43.6637204333566 | ebond = 7.4383997784472 | eexcv = 0 | estk = -140.736880564438 | ehbond = -36.273418107642 | exstk = -23.4528616343915 | ecoaxstk = 0 | edh = 5.49035272432409 | epot = -187.534407803701 | etot = -143.870687370344
-38600  ekin = 22.7522061311604 |  erot = 22.5698320228446 | edyn = 45.322038154005 | ebond = 6.81546183382559 | eexcv = 0 | estk = -139.423193550726 | ehbond = -35.6817822099193 | exstk = -24.2976596079367 | ecoaxstk = 0 | edh = 5.50406854829855 | epot = -187.083104986458 | etot = -141.761066832453
-38700  ekin = 22.7719304944216 |  erot = 19.9826734342723 | edyn = 42.7546039286939 | ebond = 8.75679023716855 | eexcv = 0 | estk = -140.08092672478 | ehbond = -33.2865785184774 | exstk = -23.6742520406554 | ecoaxstk = 0 | edh = 5.60817077273585 | epot = -182.676796274008 | etot = -139.922192345314
-38800  ekin = 22.2314968412872 |  erot = 21.0159996942914 | edyn = 43.2474965355786 | ebond = 7.23049404613497 | eexcv = 0.038664074441655 | estk = -137.440535271464 | ehbond = -34.7829307421121 | exstk = -25.4194773465053 | ecoaxstk = 0 | edh = 5.76198190850823 | epot = -184.611803330996 | etot = -141.364306795418
-38900  ekin = 21.0606439010775 |  erot = 19.9794045982056 | edyn = 41.0400484992832 | ebond = 6.53834059460048 | eexcv = 0 | estk = -137.502938212666 | ehbond = -34.9481895880085 | exstk = -25.277568855528 | ecoaxstk = 0 | edh = 5.70972695714619 | epot = -185.480629104456 | etot = -144.440580605173
-39000  ekin = 23.6655164542451 |  erot = 21.8920306145868 | edyn = 45.5575470688319 | ebond = 7.20028500623807 | eexcv = 0.076049543685987 | estk = -141.207924384746 | ehbond = -34.4881595774141 | exstk = -24.6791955363956 | ecoaxstk = 0 | edh = 5.6566405008818 | epot = -187.44230444775 | etot = -141.884757378918
-39100  ekin = 23.9103460596446 |  erot = 21.6212706675208 | edyn = 45.5316167271653 | ebond = 7.27111102638299 | eexcv = 0.00133916069455067 | estk = -141.71023281528 | ehbond = -36.3461342982836 | exstk = -24.1088071344569 | ecoaxstk = 0 | edh = 5.57876039750104 | epot = -189.313963663442 | etot = -143.782346936276
-39200  ekin = 22.1224215200521 |  erot = 21.5605249812817 | edyn = 43.6829465013339 | ebond = 7.10098445501606 | eexcv = 0 | estk = -142.619014871806 | ehbond = -35.9957041602336 | exstk = -22.6112548829038 | ecoaxstk = 0 | edh = 5.63819173395659 | epot = -188.486797725971 | etot = -144.803851224637
-39300  ekin = 24.3162034648292 |  erot = 19.2311138153414 | edyn = 43.5473172801706 | ebond = 5.24831785530518 | eexcv = 0 | estk = -139.055907758092 | ehbond = -34.5817499914128 | exstk = -23.8432219568822 | ecoaxstk = 0 | edh = 5.49740591824922 | epot = -186.735155932832 | etot = -143.187838652662
-39400  ekin = 21.6439142383896 |  erot = 23.3129063864858 | edyn = 44.9568206248754 | ebond = 7.10305753022086 | eexcv = 0 | estk = -140.557792835569 | ehbond = -33.4245544901901 | exstk = -25.9182178713866 | ecoaxstk = 0 | edh = 5.39823571844876 | epot = -187.399271948476 | etot = -142.442451323601
-39500  ekin = 22.8949586074423 |  erot = 25.7014578940418 | edyn = 48.5964165014842 | ebond = 7.56987851689273 | eexcv = 0 | estk = -140.237915397486 | ehbond = -35.1574529691692 | exstk = -25.345651169172 | ecoaxstk = 0 | edh = 5.3324751933074 | epot = -187.838665825627 | etot = -139.242249324143
-39600  ekin = 21.4170828661214 |  erot = 21.9003317108108 | edyn = 43.3174145769322 | ebond = 7.66219869612519 | eexcv = 0 | estk = -137.894713649952 | ehbond = -36.9987937427247 | exstk = -23.4585178030406 | ecoaxstk = 0 | edh = 5.31738802655504 | epot = -185.372438473037 | etot = -142.055023896105
-39700  ekin = 22.4463669881603 |  erot = 24.3046271496843 | edyn = 46.7509941378446 | ebond = 7.16075902464633 | eexcv = 0 | estk = -139.509698403245 | ehbond = -35.7897301355443 | exstk = -23.9669173433674 | ecoaxstk = 0 | edh = 5.32663628577161 | epot = -186.778950571739 | etot = -140.027956433895
-39800  ekin = 22.9179100790712 |  erot = 21.45632221223 | edyn = 44.3742322913013 | ebond = 6.80363518674258 | eexcv = 0.00308472775905517 | estk = -141.890960784309 | ehbond = -31.8320933396349 | exstk = -24.3268628755094 | ecoaxstk = 0 | edh = 5.27665451816432 | epot = -185.966542566787 | etot = -141.592310275486
-39900  ekin = 21.9796109480567 |  erot = 21.5111832344408 | edyn = 43.4907941824975 | ebond = 8.74453418377238 | eexcv = 0 | estk = -140.155802306637 | ehbond = -32.7751072884483 | exstk = -23.213632540314 | ecoaxstk = 0 | edh = 5.30686711186228 | epot = -182.093140839765 | etot = -138.602346657268
-40000  ekin = 21.6459773533208 |  erot = 21.8836268527927 | edyn = 43.5296042061135 | ebond = 5.79127484842269 | eexcv = 0 | estk = -137.574255184662 | ehbond = -34.2531273951483 | exstk = -24.6220051718713 | ecoaxstk = 0 | edh = 5.24710220553071 | epot = -185.411010697728 | etot = -141.881406491615
-40100  ekin = 19.7336802045247 |  erot = 23.8433284414238 | edyn = 43.5770086459485 | ebond = 5.94499778576045 | eexcv = 0 | estk = -138.664492239508 | ehbond = -35.3925050626187 | exstk = -23.7427590627879 | ecoaxstk = 0 | edh = 5.22438656896251 | epot = -186.630372010192 | etot = -143.053363364243
-40200  ekin = 22.0447658599671 |  erot = 25.337865267679 | edyn = 47.3826311276461 | ebond = 8.22749036372978 | eexcv = 0 | estk = -140.36604840298 | ehbond = -36.9245874296944 | exstk = -23.9896838903464 | ecoaxstk = 0 | edh = 5.29485786347666 | epot = -187.757971495815 | etot = -140.375340368169
-40300  ekin = 23.1567689481202 |  erot = 21.6077354665281 | edyn = 44.7645044146483 | ebond = 7.6520623636094 | eexcv = 0 | estk = -139.305692409003 | ehbond = -35.4764418964354 | exstk = -22.7581680394269 | ecoaxstk = 0 | edh = 5.27756821357617 | epot = -184.61067176768 | etot = -139.846167353031
-40400  ekin = 22.1128509566294 |  erot = 25.3085714547634 | edyn = 47.4214224113927 | ebond = 7.62864476443555 | eexcv = 0 | estk = -140.550655947628 | ehbond = -34.7198682162107 | exstk = -22.8876047246637 | ecoaxstk = 0 | edh = 5.31362008845774 | epot = -185.215864035609 | etot = -137.794441624216
-40500  ekin = 20.8397146242033 |  erot = 22.0855398292792 | edyn = 42.9252544534824 | ebond = 5.84188058247819 | eexcv = 0 | estk = -141.368851211741 | ehbond = -35.5313652587872 | exstk = -23.3268592271609 | ecoaxstk = 0 | edh = 5.35279102650097 | epot = -189.03240408871 | etot = -146.107149635227
-40600  ekin = 19.8191519624105 |  erot = 22.8516525141839 | edyn = 42.6708044765944 | ebond = 6.75187869033271 | eexcv = 0.0138542826664505 | estk = -141.675564918108 | ehbond = -34.9653012520832 | exstk = -24.7199108934494 | ecoaxstk = 0 | edh = 5.47836443926644 | epot = -189.116679651375 | etot = -146.44587517478
-40700  ekin = 19.7100330415929 |  erot = 20.0682710076246 | edyn = 39.7783040492175 | ebond = 6.28732896684348 | eexcv = 1.85416641936109e-06 | estk = -141.238190825058 | ehbond = -35.265566259437 | exstk = -23.7360404502468 | ecoaxstk = 0 | edh = 5.57448371688166 | epot = -188.377982996851 | etot = -148.599678947633
-40800  ekin = 20.9952811868857 |  erot = 19.8469397569041 | edyn = 40.8422209437897 | ebond = 7.85024457280881 | eexcv = 0 | estk = -140.837672693649 | ehbond = -36.0374305240127 | exstk = -24.2406577705291 | ecoaxstk = 0 | edh = 5.56055066059659 | epot = -187.704965754786 | etot = -146.862744810996
-40900  ekin = 20.4524617530251 |  erot = 19.8793139784346 | edyn = 40.3317757314598 | ebond = 7.10171192585308 | eexcv = 0 | estk = -138.229111179176 | ehbond = -36.460085866218 | exstk = -22.9207608161144 | ecoaxstk = 0 | edh = 5.52839722581897 | epot = -184.979848709837 | etot = -144.648072978377
-41000  ekin = 21.378296533282 |  erot = 22.5751701763442 | edyn = 43.9534667096262 | ebond = 5.86339486457373 | eexcv = 0 | estk = -137.264699884385 | ehbond = -36.9630919526482 | exstk = -22.1136126382945 | ecoaxstk = 0 | edh = 5.44169825369818 | epot = -185.036311357055 | etot = -141.082844647429
-41100  ekin = 21.6576389773089 |  erot = 22.815735943261 | edyn = 44.47337492057 | ebond = 6.82617808243941 | eexcv = 0 | estk = -139.350412420337 | ehbond = -36.9873259035391 | exstk = -24.486512842216 | ecoaxstk = 0 | edh = 5.386976844115 | epot = -188.611096239538 | etot = -144.137721318968
-41200  ekin = 24.2054338967787 |  erot = 22.0984680331435 | edyn = 46.3039019299221 | ebond = 7.11852489525937 | eexcv = 0.00495088554897532 | estk = -138.433690095994 | ehbond = -37.0819475881845 | exstk = -23.2550022020627 | ecoaxstk = 0 | edh = 5.41510430961045 | epot = -186.232059795823 | etot = -139.9281578659
-41300  ekin = 20.3757264097006 |  erot = 21.8210704248089 | edyn = 42.1967968345095 | ebond = 5.72617692989904 | eexcv = 0.02266021953126 | estk = -137.06797002072 | ehbond = -34.8944072456586 | exstk = -23.2843005533846 | ecoaxstk = 0 | edh = 5.35042035433706 | epot = -184.147420315996 | etot = -141.950623481487
-41400  ekin = 22.4784515890479 |  erot = 21.5051491551799 | edyn = 43.9836007442278 | ebond = 6.48983801338466 | eexcv = 0 | estk = -141.171368664158 | ehbond = -33.6094939521428 | exstk = -23.7880284132954 | ecoaxstk = 0 | edh = 5.29211134843928 | epot = -186.786941667772 | etot = -142.803340923544
-41500  ekin = 22.7156531728916 |  erot = 23.9582746681043 | edyn = 46.6739278409959 | ebond = 6.62372452185195 | eexcv = 0 | estk = -141.257339842702 | ehbond = -35.2043386769444 | exstk = -22.4310646515716 | ecoaxstk = 0 | edh = 5.34571884704549 | epot = -186.92329980232 | etot = -140.249371961324
-41600  ekin = 21.5218043506957 |  erot = 22.4581225540028 | edyn = 43.9799269046984 | ebond = 6.31878230259897 | eexcv = 0 | estk = -141.394190629042 | ehbond = -35.5010469359353 | exstk = -22.977073608592 | ecoaxstk = 0 | edh = 5.34441621114399 | epot = -188.209112659827 | etot = -144.229185755128
-41700  ekin = 19.5924376365235 |  erot = 20.619296501158 | edyn = 40.2117341376816 | ebond = 5.64275128745833 | eexcv = 0 | estk = -139.264104263427 | ehbond = -37.3979998659306 | exstk = -21.8644863847584 | ecoaxstk = 0 | edh = 5.27526344746595 | epot = -187.608575779192 | etot = -147.39684164151
-41800  ekin = 20.1916788161651 |  erot = 20.0244296369042 | edyn = 40.2161084530693 | ebond = 6.4791477253685 | eexcv = 0 | estk = -142.132249759647 | ehbond = -35.637174503175 | exstk = -22.7574157227698 | ecoaxstk = 0 | edh = 5.30067502490718 | epot = -188.747017235316 | etot = -148.530908782247
-41900  ekin = 20.2201478733893 |  erot = 20.9944519897036 | edyn = 41.2145998630929 | ebond = 5.48924330365708 | eexcv = 0 | estk = -141.301144698003 | ehbond = -35.2828506338624 | exstk = -23.4093046453278 | ecoaxstk = 0 | edh = 5.4075978254058 | epot = -189.09645884813 | etot = -147.881858985037
-42000  ekin = 18.2618822875698 |  erot = 21.3331894715777 | edyn = 39.5950717591475 | ebond = 6.26167138832497 | eexcv = 0.0147859030911674 | estk = -138.747424548285 | ehbond = -37.3100826233361 | exstk = -22.7490485359643 | ecoaxstk = 0 | edh = 5.45226232755004 | epot = -187.077836088619 | etot = -147.482764329471
-42100  ekin = 22.8892049744086 |  erot = 20.9851339593768 | edyn = 43.8743389337854 | ebond = 6.69800123194831 | eexcv = 0 | estk = -139.471114455918 | ehbond = -34.6455053157582 | exstk = -24.3815408646328 | ecoaxstk = 0 | edh = 5.46445849540232 | epot = -186.335700908958 | etot = -142.461361975173
-42200  ekin = 22.9742643831177 |  erot = 21.3191857560657 | edyn = 44.2934501391834 | ebond = 6.37589985414065 | eexcv = 0.018342583027658 | estk = -140.92554979904 | ehbond = -36.1793065912971 | exstk = -22.9365111922823 | ecoaxstk = 0 | edh = 5.32161731219401 | epot = -188.325507833257 | etot = -144.032057694074
-42300  ekin = 22.5142343650552 |  erot = 22.8493280147759 | edyn = 45.3635623798312 | ebond = 6.80933448447173 | eexcv = 0 | estk = -142.114108372558 | ehbond = -34.3908863757823 | exstk = -24.3802372517962 | ecoaxstk = 0 | edh = 5.29226081178717 | epot = -188.783636703878 | etot = -143.420074324047
-42400  ekin = 21.0023131051676 |  erot = 21.5516079496 | edyn = 42.5539210547676 | ebond = 6.5657632110905 | eexcv = 0 | estk = -140.962283078246 | ehbond = -35.41710911783 | exstk = -23.8368790062164 | ecoaxstk = 0 | edh = 5.2864311777877 | epot = -188.364076813414 | etot = -145.810155758646
-42500  ekin = 22.9075703684755 |  erot = 20.3668490366521 | edyn = 43.2744194051277 | ebond = 8.06523440340869 | eexcv = 0.013985313501769 | estk = -141.093096793564 | ehbond = -38.0629685232017 | exstk = -22.8759925543739 | ecoaxstk = 0 | edh = 5.36286101869756 | epot = -188.589977135531 | etot = -145.315557730404
-42600  ekin = 23.2620363637044 |  erot = 23.7438287754509 | edyn = 47.0058651391552 | ebond = 6.46471191092612 | eexcv = 0 | estk = -139.957399916087 | ehbond = -35.486446021988 | exstk = -21.7854328151976 | ecoaxstk = 0 | edh = 5.49941055826658 | epot = -185.26515628408 | etot = -138.259291144925
-42700  ekin = 23.3318403088955 |  erot = 21.4009455997261 | edyn = 44.7327859086217 | ebond = 7.79477848053667 | eexcv = 0.538890116303306 | estk = -140.156033619368 | ehbond = -35.3952603612446 | exstk = -20.9941183704045 | ecoaxstk = 0 | edh = 5.51640953991297 | epot = -182.695334214264 | etot = -137.962548305642
-42800  ekin = 21.3029518533747 |  erot = 23.2762986733619 | edyn = 44.5792505267366 | ebond = 7.38197002724815 | eexcv = 0.00563420133866072 | estk = -136.779934302154 | ehbond = -34.1460581306018 | exstk = -21.6391659035109 | ecoaxstk = 0 | edh = 5.4665100509935 | epot = -179.711044056686 | etot = -135.13179352995
-42900  ekin = 24.5008320484638 |  erot = 24.6682819917208 | edyn = 49.1691140401846 | ebond = 6.87282215134205 | eexcv = 0 | estk = -138.799904634069 | ehbond = -33.3969314497327 | exstk = -22.0169185002349 | ecoaxstk = 0 | edh = 5.47937115556012 | epot = -181.861561277135 | etot = -132.69244723695
-43000  ekin = 23.4662845950825 |  erot = 23.8434403613315 | edyn = 47.309724956414 | ebond = 6.68725053968734 | eexcv = 0 | estk = -137.24881559221 | ehbond = -34.3248784533226 | exstk = -20.6851095550573 | ecoaxstk = 0 | edh = 5.51830277868645 | epot = -180.053250282216 | etot = -132.743525325802
-43100  ekin = 24.7196916546908 |  erot = 22.853351721788 | edyn = 47.5730433764787 | ebond = 8.22051604485273 | eexcv = 3.94088740284714e-05 | estk = -140.201926909122 | ehbond = -35.8391090957786 | exstk = -20.0972786203938 | ecoaxstk = 0 | edh = 5.55821510187493 | epot = -182.359544069693 | etot = -134.786500693214
-43200  ekin = 23.520887243939 |  erot = 25.7301538598103 | edyn = 49.2510411037493 | ebond = 7.94450737581952 | eexcv = 0 | estk = -140.313620305619 | ehbond = -35.6703603956486 | exstk = -21.0632184453681 | ecoaxstk = 0 | edh = 5.5522871090069 | epot = -183.55040466181 | etot = -134.29936355806
-43300  ekin = 21.3696358795805 |  erot = 21.276222102278 | edyn = 42.6458579818585 | ebond = 6.94279538175534 | eexcv = 0 | estk = -139.37449186171 | ehbond = -32.3238867119489 | exstk = -22.5121466234678 | ecoaxstk = 0 | edh = 5.51094203203373 | epot = -181.756787783338 | etot = -139.110929801479
-43400  ekin = 23.9446705655181 |  erot = 22.0256907000405 | edyn = 45.9703612655586 | ebond = 8.21110773815618 | eexcv = 0 | estk = -141.754334479737 | ehbond = -35.7878992225331 | exstk = -21.7587558803138 | ecoaxstk = 0 | edh = 5.54489736941946 | epot = -185.544984475009 | etot = -139.57462320945
-43500  ekin = 21.8887169985121 |  erot = 23.2158694271091 | edyn = 45.1045864256212 | ebond = 6.50791624897139 | eexcv = 0 | estk = -140.048161702068 | ehbond = -34.7264847844325 | exstk = -22.2336810258917 | ecoaxstk = 0 | edh = 5.48183703879591 | epot = -185.018574224625 | etot = -139.913987799004
-43600  ekin = 20.6189358812266 |  erot = 20.7916139743664 | edyn = 41.410549855593 | ebond = 7.67166188377169 | eexcv = 0 | estk = -138.646429080439 | ehbond = -34.7506567147827 | exstk = -24.1414874561949 | ecoaxstk = 0 | edh = 5.4975186670503 | epot = -184.369392700595 | etot = -142.958842845002
-43700  ekin = 22.2651576836426 |  erot = 20.5670765204849 | edyn = 42.8322342041275 | ebond = 6.40419229339569 | eexcv = 0 | estk = -140.854724048494 | ehbond = -33.4993835057697 | exstk = -22.4504711508547 | ecoaxstk = 0 | edh = 5.48343901613666 | epot = -184.916947395586 | etot = -142.084713191458
-43800  ekin = 21.469465532607 |  erot = 24.401689976164 | edyn = 45.871155508771 | ebond = 6.0042953448523 | eexcv = 0 | estk = -139.157900738131 | ehbond = -33.8605119358938 | exstk = -23.0559474909374 | ecoaxstk = 0 | edh = 5.43015530023914 | epot = -184.639909519871 | etot = -138.7687540111
-43900  ekin = 23.4288643938893 |  erot = 20.9021465672984 | edyn = 44.3310109611877 | ebond = 5.59062263221421 | eexcv = 0 | estk = -142.88458783517 | ehbond = -33.3798485797705 | exstk = -21.8157252964417 | ecoaxstk = 0 | edh = 5.49323847550525 | epot = -186.996300603663 | etot = -142.665289642475
-44000  ekin = 22.2090438520291 |  erot = 22.494332276418 | edyn = 44.7033761284471 | ebond = 8.03775858459323 | eexcv = 0 | estk = -140.894161040484 | ehbond = -33.7931550990927 | exstk = -19.525783860736 | ecoaxstk = 0 | edh = 5.43088419563212 | epot = -180.744457220087 | etot = -136.04108109164
-44100  ekin = 21.6342501905287 |  erot = 18.9497055597536 | edyn = 40.5839557502823 | ebond = 6.36547544118737 | eexcv = 0 | estk = -140.688729196796 | ehbond = -32.8117508822508 | exstk = -20.4557765400273 | ecoaxstk = 0 | edh = 5.63255100550928 | epot = -181.958230172377 | etot = -141.374274422095
-44200  ekin = 21.6036768846636 |  erot = 23.2436363888011 | edyn = 44.8473132734647 | ebond = 7.48681613181888 | eexcv = 0 | estk = -140.708923393665 | ehbond = -36.5028964867164 | exstk = -21.1531642554348 | ecoaxstk = 0 | edh = 5.61384450062858 | epot = -185.264323503368 | etot = -140.417010229904
-44300  ekin = 22.4380850589978 |  erot = 24.3034175005067 | edyn = 46.7415025595045 | ebond = 6.81626987216166 | eexcv = 0 | estk = -139.319838579116 | ehbond = -36.2987744348571 | exstk = -22.4405171546947 | ecoaxstk = 0 | edh = 5.55046344278334 | epot = -185.692396853723 | etot = -138.950894294218
-44400  ekin = 21.2144692300484 |  erot = 22.109361164654 | edyn = 43.3238303947024 | ebond = 6.5738222750559 | eexcv = 0 | estk = -141.597253126941 | ehbond = -34.180389120997 | exstk = -22.2577484110764 | ecoaxstk = 0 | edh = 5.51818035201224 | epot = -185.943388031946 | etot = -142.619557637243
-44500  ekin = 21.6442234939422 |  erot = 19.4392280164196 | edyn = 41.0834515103617 | ebond = 7.21551354631261 | eexcv = 0 | estk = -139.462794066127 | ehbond = -33.9329482403937 | exstk = -23.0243799445316 | ecoaxstk = 0 | edh = 5.43836240068771 | epot = -183.766246304052 | etot = -142.68279479369
-44600  ekin = 24.0479324004184 |  erot = 21.5784225115808 | edyn = 45.6263549119992 | ebond = 5.51975320919852 | eexcv = 0 | estk = -140.444236443446 | ehbond = -36.0005811166034 | exstk = -23.1127540706544 | ecoaxstk = 0 | edh = 5.462369849088 | epot = -188.575448572417 | etot = -142.949093660418
-44700  ekin = 21.0557902243769 |  erot = 19.5289047815859 | edyn = 40.5846950059629 | ebond = 6.8338183425916 | eexcv = 0 | estk = -142.167288431034 | ehbond = -31.8136343157161 | exstk = -22.4312137592994 | ecoaxstk = 0 | edh = 5.46873893439883 | epot = -184.109579229059 | etot = -143.524884223096
-44800  ekin = 21.5300624723027 |  erot = 21.9654043434822 | edyn = 43.4954668157849 | ebond = 7.44733404710874 | eexcv = 0 | estk = -139.289616296974 | ehbond = -33.5750024674347 | exstk = -22.5214766078641 | ecoaxstk = 0 | edh = 5.50613475888622 | epot = -182.432626566277 | etot = -138.937159750492
-44900  ekin = 24.4260548391852 |  erot = 21.2664319506214 | edyn = 45.6924867898067 | ebond = 6.58540876310387 | eexcv = 0 | estk = -140.206932747937 | ehbond = -35.7137273714741 | exstk = -22.5704166834297 | ecoaxstk = 0 | edh = 5.52178758990367 | epot = -186.383880449833 | etot = -140.691393660026
-45000  ekin = 24.3996023829846 |  erot = 25.0448866237564 | edyn = 49.444489006741 | ebond = 4.87428988978827 | eexcv = 0 | estk = -136.3140199554 | ehbond = -37.1715884498596 | exstk = -24.4262882071956 | ecoaxstk = 0 | edh = 5.47630388532667 | epot = -187.561302837341 | etot = -138.1168138306
-45100  ekin = 22.8229133613242 |  erot = 23.7639948124125 | edyn = 46.5869081737367 | ebond = 8.02859660121724 | eexcv = 0 | estk = -138.226841066106 | ehbond = -35.1568447565432 | exstk = -22.911524550953 | ecoaxstk = 0 | edh = 5.41008940378621 | epot = -182.856524368599 | etot = -136.269616194862
-45200  ekin = 25.3496439124733 |  erot = 24.5273388461862 | edyn = 49.8769827586595 | ebond = 5.67987460339038 | eexcv = 0 | estk = -137.706071948418 | ehbond = -36.2128804448482 | exstk = -23.7331054970382 | ecoaxstk = 0 | edh = 5.42321926260661 | epot = -186.548964024308 | etot = -136.671981265648
-45300  ekin = 22.8289654539167 |  erot = 23.7495627862877 | edyn = 46.5785282402044 | ebond = 6.58956741601992 | eexcv = 0 | estk = -138.402453079943 | ehbond = -34.3477969937929 | exstk = -21.9945697253297 | ecoaxstk = 0 | edh = 5.40002484322612 | epot = -182.755227539819 | etot = -136.176699299615
-45400  ekin = 23.9688969887862 |  erot = 21.2724766022557 | edyn = 45.2413735910419 | ebond = 6.49890349189704 | eexcv = 0.032551835600834 | estk = -138.967030419843 | ehbond = -34.6729175524379 | exstk = -22.0728774689628 | ecoaxstk = 0 | edh = 5.32313027284956 | epot = -183.858239840897 | etot = -138.616866249855
-45500  ekin = 20.3814444254231 |  erot = 21.0532832820651 | edyn = 41.4347277074883 | ebond = 7.39560437679438 | eexcv = 0 | estk = -137.92022729758 | ehbond = -34.1327612709706 | exstk = -22.8045186353781 | ecoaxstk = 0 | edh = 5.25586678046221 | epot = -182.206036046673 | etot = -140.771308339184
-45600  ekin = 23.003739776226 |  erot = 23.2197780162177 | edyn = 46.2235177924437 | ebond = 7.4259965879339 | eexcv = 0 | estk = -137.279400766554 | ehbond = -34.2971787459668 | exstk = -22.3009434987909 | ecoaxstk = 0 | edh = 5.27811144351196 | epot = -181.173414979866 | etot = -134.949897187422
-45700  ekin = 21.7709041666627 |  erot = 21.8149183870704 | edyn = 43.5858225537331 | ebond = 7.6689647741931 | eexcv = 0 | estk = -134.402989494848 | ehbond = -34.2366828453435 | exstk = -24.3653360825618 | ecoaxstk = 0 | edh = 5.2003962846462 | epot = -180.135647363914 | etot = -136.549824810181
-45800  ekin = 22.0961194557377 |  erot = 21.6353149801837 | edyn = 43.7314344359214 | ebond = 6.52377601105102 | eexcv = 0 | estk = -136.32717271651 | ehbond = -32.9050976166291 | exstk = -22.9792286879782 | ecoaxstk = 0 | edh = 5.18504595048447 | epot = -180.502677059582 | etot = -136.77124262366
-45900  ekin = 23.6506210708119 |  erot = 20.6135833754937 | edyn = 44.2642044463056 | ebond = 6.98649778438035 | eexcv = 0 | estk = -137.454448304852 | ehbond = -33.4392556529401 | exstk = -22.4089728078768 | ecoaxstk = 0 | edh = 5.20379163028241 | epot = -181.112387351006 | etot = -136.8481829047
-46000  ekin = 22.6903784953614 |  erot = 20.4579888999709 | edyn = 43.1483673953323 | ebond = 6.97065349779871 | eexcv = 0 | estk = -134.502548118932 | ehbond = -34.3668919074595 | exstk = -22.0701458055665 | ecoaxstk = 0 | edh = 5.21078084184104 | epot = -178.758151492319 | etot = -135.609784096986
-46100  ekin = 24.4672068266567 |  erot = 26.5793766466377 | edyn = 51.0465834732943 | ebond = 6.4746648198437 | eexcv = 0 | estk = -134.795447274868 | ehbond = -36.5886614216193 | exstk = -23.180739639802 | ecoaxstk = 0 | edh = 5.2328643565068 | epot = -182.857319159939 | etot = -131.810735686645
-46200  ekin = 23.7844597355394 |  erot = 24.8675484646327 | edyn = 48.6520082001721 | ebond = 6.1097068267401 | eexcv = 0 | estk = -136.157146037618 | ehbond = -32.8748732296209 | exstk = -21.6598401839931 | ecoaxstk = 0 | edh = 5.29835344919907 | epot = -179.283799175293 | etot = -130.63179097512
-46300  ekin = 23.734616297686 |  erot = 22.5303737378167 | edyn = 46.2649900355027 | ebond = 7.43279922134488 | eexcv = 0 | estk = -136.43358170065 | ehbond = -36.0469345108334 | exstk = -22.0344708557417 | ecoaxstk = 0 | edh = 5.27490563235797 | epot = -181.807282213523 | etot = -135.54229217802
-46400  ekin = 23.3673366174508 |  erot = 22.417906048342 | edyn = 45.7852426657928 | ebond = 8.33582049100413 | eexcv = 0 | estk = -132.854186571884 | ehbond = -35.8794048973976 | exstk = -23.8301629368577 | ecoaxstk = 0 | edh = 5.31140373537242 | epot = -178.916530179763 | etot = -133.13128751397
-46500  ekin = 24.838386955063 |  erot = 22.3029320530992 | edyn = 47.1413190081622 | ebond = 7.16474968541672 | eexcv = 0 | estk = -140.418381303345 | ehbond = -35.7254383565477 | exstk = -23.2126072066711 | ecoaxstk = 0 | edh = 5.35028310765966 | epot = -186.841394073487 | etot = -139.700075065325
-46600  ekin = 23.476939595804 |  erot = 21.8287922035185 | edyn = 45.3057317993226 | ebond = 8.51783590562443 | eexcv = 0 | estk = -138.872281990111 | ehbond = -33.444408958576 | exstk = -25.6283557887114 | ecoaxstk = 0 | edh = 5.36828503441753 | epot = -184.058925797356 | etot = -138.753193998034
-46700  ekin = 23.5201759313027 |  erot = 23.8049778511051 | edyn = 47.3251537824078 | ebond = 6.77255812874846 | eexcv = 0.000259504174995987 | estk = -137.907745835455 | ehbond = -33.2278595338941 | exstk = -24.1100973502971 | ecoaxstk = 0 | edh = 5.36666385391595 | epot = -183.106221232806 | etot = -135.781067450398
-46800  ekin = 24.3019764886175 |  erot = 22.1197585350243 | edyn = 46.4217350236418 | ebond = 6.77852229850233 | eexcv = 0.230898454478032 | estk = -138.937357204817 | ehbond = -35.391034020779 | exstk = -22.6624539051047 | ecoaxstk = 0 | edh = 5.49093929291405 | epot = -184.490485084806 | etot = -138.068750061165
-46900  ekin = 22.9115275994864 |  erot = 20.0201141642035 | edyn = 42.9316417636899 | ebond = 8.95735138953817 | eexcv = 0 | estk = -139.562893904087 | ehbond = -34.889259512283 | exstk = -23.5012395275413 | ecoaxstk = 0 | edh = 5.4532158278081 | epot = -183.542825726565 | etot = -140.611183962875
-47000  ekin = 21.3522992584309 |  erot = 22.165660299798 | edyn = 43.5179595582289 | ebond = 8.22523737313615 | eexcv = 0.0444139388859187 | estk = -141.564634134048 | ehbond = -33.3720648262752 | exstk = -21.7642925440351 | ecoaxstk = 0 | edh = 5.49320941686575 | epot = -182.93813077547 | etot = -139.420171217241
-47100  ekin = 22.8268451580079 |  erot = 23.8376222899638 | edyn = 46.6644674479717 | ebond = 5.7232307643392 | eexcv = 0.129125083428074 | estk = -142.030444826404 | ehbond = -33.4537700975996 | exstk = -22.6108289457545 | ecoaxstk = 0 | edh = 5.65179197010636 | epot = -186.590896051885 | etot = -139.926428603913
-47200  ekin = 24.0315677076899 |  erot = 21.2953150658943 | edyn = 45.3268827735842 | ebond = 4.71684399273093 | eexcv = 0 | estk = -141.150206863726 | ehbond = -33.969380165499 | exstk = -22.2809903568598 | ecoaxstk = 0 | edh = 5.7020137505315 | epot = -186.981719642822 | etot = -141.654836869238
-47300  ekin = 22.2066876073744 |  erot = 19.5195768994983 | edyn = 41.7262645068727 | ebond = 5.69451273946888 | eexcv = 0.00522957772487505 | estk = -139.54334950567 | ehbond = -34.0686705534538 | exstk = -22.1150951084752 | ecoaxstk = 0 | edh = 5.68816298758251 | epot = -184.339209862823 | etot = -142.61294535595
-47400  ekin = 21.7529187387751 |  erot = 18.8565511557137 | edyn = 40.6094698944888 | ebond = 6.36451000432023 | eexcv = 0 | estk = -142.981795651144 | ehbond = -34.7333688920404 | exstk = -23.2846787164579 | ecoaxstk = 0 | edh = 5.49312521273971 | epot = -189.142208042582 | etot = -148.532738148093
-47500  ekin = 21.1402447257658 |  erot = 18.5974153408669 | edyn = 39.7376600666327 | ebond = 7.31295766279265 | eexcv = 0.0148025941710618 | estk = -142.546333953475 | ehbond = -35.8004438085374 | exstk = -23.0007945977734 | ecoaxstk = 0 | edh = 5.51290516507803 | epot = -188.506906937745 | etot = -148.769246871112
-47600  ekin = 22.3401335167715 |  erot = 20.6666662229197 | edyn = 43.0067997396911 | ebond = 7.11910392949785 | eexcv = 0 | estk = -140.349625127457 | ehbond = -35.0131772454375 | exstk = -23.6898457468836 | ecoaxstk = 0 | edh = 5.44531920911434 | epot = -186.488224981166 | etot = -143.481425241475
-47700  ekin = 21.3915670664443 |  erot = 21.1577760824479 | edyn = 42.5493431488922 | ebond = 7.28829977018878 | eexcv = 0 | estk = -139.056444762238 | ehbond = -32.7408626760539 | exstk = -22.079443347092 | ecoaxstk = 0 | edh = 5.48968138329149 | epot = -181.098769631903 | etot = -138.549426483011
-47800  ekin = 19.5835517746062 |  erot = 22.4347012994143 | edyn = 42.0182530740204 | ebond = 8.16333364515143 | eexcv = 0 | estk = -140.142546655078 | ehbond = -32.9836503149495 | exstk = -23.2005910813488 | ecoaxstk = 0 | edh = 5.46039933313429 | epot = -182.70305507309 | etot = -140.68480199907
-47900  ekin = 21.5072111395545 |  erot = 19.633797208423 | edyn = 41.1410083479774 | ebond = 6.6926126174455 | eexcv = 0 | estk = -140.082759892392 | ehbond = -33.7645725798581 | exstk = -21.899240578456 | ecoaxstk = 0 | edh = 5.37274049425356 | epot = -183.681219939007 | etot = -142.540211591029
-48000  ekin = 23.5954766778052 |  erot = 21.9197323260157 | edyn = 45.5152090038209 | ebond = 6.95578758098039 | eexcv = 0 | estk = -141.050427575233 | ehbond = -33.7249262469078 | exstk = -23.355661922662 | ecoaxstk = 0 | edh = 5.26978037353599 | epot = -185.905447790287 | etot = -140.390238786466
-48100  ekin = 23.4961247912583 |  erot = 22.0024773070739 | edyn = 45.4986020983322 | ebond = 6.71337845059722 | eexcv = 0 | estk = -137.751032873684 | ehbond = -34.008881657963 | exstk = -23.4105487789744 | ecoaxstk = 0 | edh = 5.26291629071103 | epot = -183.194168569313 | etot = -137.695566470981
-48200  ekin = 23.8358929927557 |  erot = 23.3425847741941 | edyn = 47.1784777669498 | ebond = 7.73953535659012 | eexcv = 0 | estk = -135.311617847452 | ehbond = -37.5866245009571 | exstk = -22.9094694098379 | ecoaxstk = 0 | edh = 5.33600719662393 | epot = -182.732169205033 | etot = -135.553691438083
-48300  ekin = 22.8456952959075 |  erot = 22.1741219808112 | edyn = 45.0198172767187 | ebond = 7.25383635363186 | eexcv = 0 | estk = -138.319729192959 | ehbond = -36.3482486412624 | exstk = -24.3599900829076 | ecoaxstk = 0 | edh = 5.40220010882911 | epot = -186.371931454668 | etot = -141.352114177949
-48400  ekin = 22.9482548586942 |  erot = 21.5172640099668 | edyn = 44.4655188686611 | ebond = 7.66889573700322 | eexcv = 0.00973204049748321 | estk = -137.567941706889 | ehbond = -36.5619244660441 | exstk = -24.757173008685 | ecoaxstk = 0 | edh = 5.29034634102802 | epot = -185.918065063089 | etot = -141.452546194428
-48500  ekin = 23.4217009030878 |  erot = 19.9880502634333 | edyn = 43.4097511665211 | ebond = 6.13874737516993 | eexcv = 0 | estk = -138.536685050684 | ehbond = -35.7380039089625 | exstk = -24.0268787917578 | ecoaxstk = 0 | edh = 5.27238218861608 | epot = -186.890438187618 | etot = -143.480687021097
-48600  ekin = 23.1509785080992 |  erot = 21.3084938673348 | edyn = 44.4594723754339 | ebond = 8.62904507499157 | eexcv = 0 | estk = -139.01234257422 | ehbond = -35.5772154729854 | exstk = -23.3287130577024 | ecoaxstk = 0 | edh = 5.38249656793958 | epot = -183.906729461977 | etot = -139.447257086543
-48700  ekin = 21.6419351998295 |  erot = 20.8680249243219 | edyn = 42.5099601241513 | ebond = 7.60173040346339 | eexcv = 0 | estk = -139.404522288127 | ehbond = -34.5619089134137 | exstk = -23.0861018676164 | ecoaxstk = 0 | edh = 5.35508553686301 | epot = -184.095717128831 | etot = -141.58575700468
-48800  ekin = 21.6939527364579 |  erot = 20.3877825714101 | edyn = 42.081735307868 | ebond = 6.48946001909554 | eexcv = 0 | estk = -133.950375417998 | ehbond = -35.7648765931445 | exstk = -21.8141600882603 | ecoaxstk = 0 | edh = 5.26555690053091 | epot = -179.774395179777 | etot = -137.692659871909
-48900  ekin = 22.6394197035462 |  erot = 21.130571978019 | edyn = 43.7699916815651 | ebond = 7.06080272600378 | eexcv = 0.00012660757396168 | estk = -136.792870996283 | ehbond = -35.8231472695137 | exstk = -22.8570872045664 | ecoaxstk = 0 | edh = 5.27793494113 | epot = -183.134241195655 | etot = -139.36424951409
-49000  ekin = 23.9739016581074 |  erot = 22.3216751021806 | edyn = 46.295576760288 | ebond = 6.58488855519084 | eexcv = 0 | estk = -138.348964221354 | ehbond = -33.8769118406431 | exstk = -23.4860033607213 | ecoaxstk = 0 | edh = 5.27305276204349 | epot = -183.853938105484 | etot = -137.558361345196
-49100  ekin = 20.8264943745787 |  erot = 21.5751293083577 | edyn = 42.4016236829364 | ebond = 5.99223388431092 | eexcv = 0 | estk = -135.550319653841 | ehbond = -35.5795988735011 | exstk = -24.0620585477854 | ecoaxstk = 0 | edh = 5.22141302316527 | epot = -183.978330167652 | etot = -141.576706484715
-49200  ekin = 22.0996219185968 |  erot = 22.327493701903 | edyn = 44.4271156204998 | ebond = 7.23728002366505 | eexcv = 0 | estk = -140.088098652597 | ehbond = -36.2911640416281 | exstk = -25.0535075318678 | ecoaxstk = 0 | edh = 5.19568458828465 | epot = -188.999805614143 | etot = -144.572689993643
-49300  ekin = 20.0137382500443 |  erot = 22.1044659417645 | edyn = 42.1182041918088 | ebond = 7.87331057628541 | eexcv = 0 | estk = -137.905631412484 | ehbond = -37.2020330412544 | exstk = -23.3764136058847 | ecoaxstk = 0 | edh = 5.23428171096792 | epot = -185.37648577237 | etot = -143.258281580561
-49400  ekin = 20.4516960690342 |  erot = 20.2681536921812 | edyn = 40.7198497612154 | ebond = 6.10450067647049 | eexcv = 0 | estk = -134.162478153244 | ehbond = -33.2531031221023 | exstk = -24.666539298324 | ecoaxstk = 0 | edh = 5.21473243703536 | epot = -180.762887460164 | etot = -140.043037698949
-49500  ekin = 20.1098500357746 |  erot = 23.3373946903402 | edyn = 43.4472447261148 | ebond = 7.54956784362779 | eexcv = 0 | estk = -138.431809481523 | ehbond = -36.1971625962492 | exstk = -23.5750405131419 | ecoaxstk = 0 | edh = 5.17343175541497 | epot = -185.481012991871 | etot = -142.033768265757
-49600  ekin = 21.3923463645292 |  erot = 19.6635666338664 | edyn = 41.0559129983956 | ebond = 7.451079894643 | eexcv = 0 | estk = -139.232666686457 | ehbond = -35.8633748695347 | exstk = -22.652247697262 | ecoaxstk = 0 | edh = 5.18873090716356 | epot = -185.108478451447 | etot = -144.052565453051
-49700  ekin = 20.4047472183907 |  erot = 21.5859373544517 | edyn = 41.9906845728424 | ebond = 6.66677788723724 | eexcv = 0.0690652221677456 | estk = -139.713962614819 | ehbond = -33.3850190803192 | exstk = -22.4572332526062 | ecoaxstk = 0 | edh = 5.4216891431878 | epot = -183.398682695152 | etot = -141.407998122309
-49800  ekin = 22.4783147281893 |  erot = 20.2048744364696 | edyn = 42.6831891646589 | ebond = 6.46954692455676 | eexcv = 0.00656824900560904 | estk = -138.516539824109 | ehbond = -35.5576478388767 | exstk = -23.1303990267088 | ecoaxstk = 0 | edh = 5.48411872414463 | epot = -185.244352791988 | etot = -142.561163627329
-49900  ekin = 22.2354026270775 |  erot = 22.6640001324151 | edyn = 44.8994027594925 | ebond = 8.4297104631522 | eexcv = 0 | estk = -144.307106747804 | ehbond = -34.7893708869824 | exstk = -21.8212859391774 | ecoaxstk = 0 | edh = 5.461252998245 | epot = -187.026800112567 | etot = -142.127397353074
-50000  ekin = 21.5838814071229 |  erot = 22.3478580151801 | edyn = 43.931739422303 | ebond = 7.50834550305544 | eexcv = 0 | estk = -142.623967681549 | ehbond = -32.5084259500457 | exstk = -22.859056313408 | ecoaxstk = 0 | edh = 5.34304446748799 | epot = -185.14005997446 | etot = -141.208320552157
-     50000   0.097886083   -1.3016784      0.050732064   -1.1051093     -1.7087063e-05  1000000      
-Loop time of 5.69228 on 4 procs for 50000 steps with 148 atoms
-
-Performance: 3794612.479 tau/day, 8783.825 timesteps/s, 1.300 Matom-step/s
-97.0% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 1.71       | 2.934      | 4.7576     |  70.5 | 51.54
-Bond    | 0.033528   | 0.050607   | 0.065691   |   6.7 |  0.89
-Neigh   | 0.0019208  | 0.0019281  | 0.0019331  |   0.0 |  0.03
-Comm    | 0.19687    | 2.0522     | 3.2944     |  85.5 | 36.05
-Output  | 8.857e-06  | 2.2483e-05 | 2.7142e-05 |   0.0 |  0.00
-Modify  | 0.38155    | 0.48904    | 0.59634    |  14.8 |  8.59
-Other   |            | 0.1645     |            |       |  2.89
-
-Nlocal:             37 ave          51 max          23 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-Nghost:            111 ave         125 max          97 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-Neighs:        1200.75 ave        2089 max         752 min
-Histogram: 2 0 0 1 0 0 0 0 0 1
-
-Total # of neighbors = 4803
-Ave neighs/atom = 32.452703
-Ave special neighs/atom = 6
-Neighbor list builds = 56
-Dangerous builds = 0
-
-#write_data last_config.${number}.* nocoeff
-#write_restart last_config.${number}.*
-Total wall time: 0:00:05
diff --git a/examples/PACKAGES/cgdna/examples/lj_units/oxDNA3/unique_bp/log.30Mar2026.dsring2.g++.8 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA3/unique_bp/log.30Mar2026.dsring2.g++.8
new file mode 100644
index 00000000000..770a8c87f4c
--- /dev/null
+++ b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA3/unique_bp/log.30Mar2026.dsring2.g++.8
@@ -0,0 +1,5217 @@
+LAMMPS (30 Mar 2026 - Development - patch_30Mar2026-559-g96fcefc09d-modified)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread.
+  using 1 OpenMP thread(s) per MPI task
+variable number	equal 6
+variable ofreq	equal 1000
+variable efreq	equal 100
+variable T      equal 0.1
+variable rhos   equal 0.2
+variable nsteps equal 500000
+
+units lj
+
+dimension 3
+
+newton on
+
+boundary  p p p
+
+atom_style hybrid bond ellipsoid oxdna
+WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132)
+atom_modify sort 0 1.0
+
+# Pair interactions require lists of neighbours to be calculated
+neighbor 2.0 bin
+neigh_modify every 1 delay 0 check yes
+
+fix Basepairs all property/atom i_idc ghost yes
+read_data data.dsring2 fix Basepairs NULL Basepairs
+Reading data file ...
+  orthogonal box = (0 0 0) to (100 100 100)
+  2 by 2 by 2 MPI processor grid
+  reading atoms ...
+  148 atoms
+  reading velocities ...
+  148 velocities
+  scanning bonds ...
+  1 = max bonds/atom
+  148 ellipsoids
+  orthogonal box = (0 0 0) to (100 100 100)
+  2 by 2 by 2 MPI processor grid
+  reading bonds ...
+  148 bonds
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     2 = max # of 1-2 neighbors
+     2 = max # of 1-3 neighbors
+     4 = max # of 1-4 neighbors
+     6 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.004 seconds
+
+set atom * mass 3.1575
+Setting atom values ...
+  148 settings made for mass
+
+group all type 1 4
+148 atoms in group all
+
+# oxDNA3 bond interactions - FENE backbone
+bond_style hybrid oxdna3/fene
+bond_coeff * oxdna3/fene oxdna3_lj.cgdna
+Reading oxdna3 potential (fene) file oxdna3_lj.cgdna with DATE: 2026-03-26
+special_bonds lj 0 1 1
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        1        1       
+  special bond factors coul:  0        0        0       
+     2 = max # of 1-2 neighbors
+     2 = max # of 1-3 neighbors
+     4 = max # of 1-4 neighbors
+     6 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+
+# oxDNA3 pair interactions
+pair_style hybrid/overlay oxdna3/excv oxdna3/stk oxdna3/hbond oxdna3/xstk oxdna3/coaxstk oxdna3/dh
+pair_coeff * * oxdna3/excv     oxdna3_lj.cgdna
+Reading oxdna3 potential (excv) file oxdna3_lj.cgdna with DATE: 2026-03-26
+pair_coeff * * oxdna3/stk      ${T} oxdna3_lj.cgdna
+pair_coeff * * oxdna3/stk      0.1 oxdna3_lj.cgdna
+Reading oxdna3 potential (stk) file oxdna3_lj.cgdna with DATE: 2026-03-26
+pair_coeff * * oxdna3/hbond    oxdna3_lj.cgdna
+Reading oxdna3 potential (hbond) file oxdna3_lj.cgdna with DATE: 2026-03-26
+pair_coeff 1 4 oxdna3/hbond    oxdna3_lj.cgdna
+Reading oxdna3 potential (hbond) file oxdna3_lj.cgdna with DATE: 2026-03-26
+pair_coeff 2 3 oxdna3/hbond    oxdna3_lj.cgdna
+Reading oxdna3 potential (hbond) file oxdna3_lj.cgdna with DATE: 2026-03-26
+pair_coeff * * oxdna3/xstk     oxdna3_lj.cgdna
+Reading oxdna3 potential (xstk) file oxdna3_lj.cgdna with DATE: 2026-03-26
+pair_coeff * * oxdna3/coaxstk  oxdna3_lj.cgdna
+Reading oxdna potential (coaxstk) file oxdna3_lj.cgdna with DATE: 2026-03-26
+pair_coeff * * oxdna3/dh       ${T} ${rhos} oxdna2_lj.cgdna
+pair_coeff * * oxdna3/dh       0.1 ${rhos} oxdna2_lj.cgdna
+pair_coeff * * oxdna3/dh       0.1 0.2 oxdna2_lj.cgdna
+Reading oxdna potential (dh) file oxdna2_lj.cgdna with DATE: 2026-03-04
+
+# NVE ensemble
+fix 1 all nve/asphere
+fix 2 all langevin ${T} ${T} 2.5 457145 angmom 10
+fix 2 all langevin 0.1 ${T} 2.5 457145 angmom 10
+fix 2 all langevin 0.1 0.1 2.5 457145 angmom 10
+
+timestep 5e-3
+
+#comm_style tiled
+fix 3 all balance 1000 1.03 shift xyz 10 1.03
+comm_modify cutoff 5.8
+
+compute quat all property/atom quatw quati quatj quatk
+
+compute erot all erotate/asphere
+compute ekin all ke
+compute epot all pe
+
+compute ebond all bond
+compute eexcv all pair oxdna3/excv
+compute estk  all pair oxdna3/stk
+compute ehbond all pair oxdna3/hbond
+compute exstk all pair oxdna3/xstk
+compute ecoaxstk all pair oxdna3/coaxstk
+compute edh all pair oxdna3/dh
+
+variable erot equal c_erot
+variable ekin equal c_ekin
+variable edyn equal c_erot+c_ekin
+variable epot equal c_epot
+variable etot equal c_erot+c_ekin+c_epot
+
+variable ebond equal c_ebond[1]
+variable eexcv equal c_eexcv
+variable estk equal c_estk
+variable ehbond equal c_ehbond
+variable exstk equal c_exstk
+variable ecoaxstk equal c_ecoaxstk
+variable edh equal c_edh
+
+fix 5 all print ${efreq} "$(step)  ekin = ${ekin} |  erot = ${erot} | edyn = ${edyn} | ebond = ${ebond} | eexcv = ${eexcv} | estk = ${estk} | ehbond = ${ehbond} | exstk = ${exstk} | ecoaxstk = ${ecoaxstk} | edh = ${edh} | epot = ${epot} | etot = ${etot}" screen yes
+fix 5 all print 100 "$(step)  ekin = ${ekin} |  erot = ${erot} | edyn = ${edyn} | ebond = ${ebond} | eexcv = ${eexcv} | estk = ${estk} | ehbond = ${ehbond} | exstk = ${exstk} | ecoaxstk = ${ecoaxstk} | edh = ${edh} | epot = ${epot} | etot = ${etot}" screen yes
+
+dump out all custom ${ofreq} out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz
+dump out all custom 1000 out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz
+dump out all custom 1000 out.6.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz
+dump_modify out sort id
+dump_modify out format line "%d %d %d  %22.15le %22.15le %22.15le  %d %d %d  %22.15le %22.15le %22.15le  %22.15le %22.15le %22.15le %22.15le  %22.15le %22.15le %22.15le"
+
+run ${nsteps}
+run 500000
+Parsing unique base pairing
+Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 5.6389877
+  ghost atom cutoff = 5.8
+  binsize = 2.8194939, bins = 36 36 36
+  5 neighbor lists, perpetual/occasional/extra = 5 0 0
+  (1) pair oxdna3/excv, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d
+      bin: standard
+  (2) pair oxdna3/hbond, perpetual, copy from (1)
+      attributes: half, newton on
+      pair build: copy
+      stencil: none
+      bin: none
+  (3) pair oxdna3/xstk, perpetual, copy from (1)
+      attributes: half, newton on
+      pair build: copy
+      stencil: none
+      bin: none
+  (4) pair oxdna3/coaxstk, perpetual, copy from (1)
+      attributes: half, newton on
+      pair build: copy
+      stencil: none
+      bin: none
+  (5) pair oxdna3/dh, perpetual, copy from (1)
+      attributes: half, newton on
+      pair build: copy
+      stencil: none
+      bin: none
+0  ekin = 19.744659331895 |  erot = 21.3988532109634 | edyn = 41.1435125428584 | ebond = 16.2817524512881 | eexcv = 0 | estk = -141.703048413232 | ehbond = 0 | exstk = -18.8354225862016 | ecoaxstk = 0 | edh = 4.93216542191501 | epot = -139.32455312623 | etot = -98.181040583372
+Per MPI rank memory allocation (min/avg/max) = 8.99 | 9.026 | 9.099 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press          Volume    
+         0   0.08954494    -1.051394       0.11001184    -0.80797226     1.7233418e-05  1000000      
+100  ekin = 23.94733532891 |  erot = 23.7704720087979 | edyn = 47.7178073377079 | ebond = 8.69737529079531 | eexcv = 0.0544057715316136 | estk = -135.990460804544 | ehbond = -0.223786896919582 | exstk = -22.1662754353982 | ecoaxstk = 0 | edh = 4.92375772905123 | epot = -144.704984345484 | etot = -96.9871770077762
+200  ekin = 22.051271933065 |  erot = 22.2305072684824 | edyn = 44.2817792015475 | ebond = 6.81198846993812 | eexcv = 0.0732437137297945 | estk = -136.76405217773 | ehbond = -1.18398887361029 | exstk = -20.2346677108368 | ecoaxstk = 0 | edh = 5.05187886833965 | epot = -146.245597710169 | etot = -101.963818508622
+300  ekin = 23.7382240094486 |  erot = 19.9887256917022 | edyn = 43.7269497011508 | ebond = 7.11100312135801 | eexcv = 0.117366314393908 | estk = -138.92145550899 | ehbond = -2.34563161373851 | exstk = -18.9966102617457 | ecoaxstk = 0 | edh = 5.1670471548597 | epot = -147.868280793862 | etot = -104.141331092712
+400  ekin = 23.0940938091508 |  erot = 25.3511892040121 | edyn = 48.4452830131628 | ebond = 5.25132572279627 | eexcv = 0.0184890470933652 | estk = -138.784462675543 | ehbond = -3.29282884641458 | exstk = -20.3103820364558 | ecoaxstk = 0 | edh = 5.27521203799871 | epot = -151.842646750525 | etot = -103.397363737362
+500  ekin = 23.423040194302 |  erot = 21.6528746404 | edyn = 45.075914834702 | ebond = 7.08654415453916 | eexcv = 0.011847904764181 | estk = -137.454780845191 | ehbond = -3.20075449260174 | exstk = -21.6636684033355 | ecoaxstk = 0 | edh = 5.25951745877177 | epot = -149.961294223053 | etot = -104.885379388351
+600  ekin = 27.3379213178468 |  erot = 22.7875386329215 | edyn = 50.1254599507683 | ebond = 7.09634217162928 | eexcv = 0 | estk = -138.975482278541 | ehbond = -4.66594853670173 | exstk = -21.3696538793735 | ecoaxstk = 0 | edh = 5.21246260591863 | epot = -152.702279917068 | etot = -102.5768199663
+700  ekin = 21.1825006235922 |  erot = 23.6879038800154 | edyn = 44.8704045036076 | ebond = 7.1857738938399 | eexcv = 0 | estk = -140.760385094542 | ehbond = -4.56774045168728 | exstk = -18.5511587115395 | ecoaxstk = 0 | edh = 5.29583706095799 | epot = -151.397673302971 | etot = -106.527268799363
+800  ekin = 21.5079071689833 |  erot = 25.7198657769105 | edyn = 47.2277729458937 | ebond = 6.50730712736382 | eexcv = 0.00839494488533581 | estk = -141.155069306887 | ehbond = -4.53808860935808 | exstk = -18.0569547267229 | ecoaxstk = 0 | edh = 5.3467162479512 | epot = -151.887694322768 | etot = -104.659921376874
+900  ekin = 23.8591479273024 |  erot = 22.4078207503346 | edyn = 46.266968677637 | ebond = 8.15882387872385 | eexcv = 0.0596738599106898 | estk = -137.165534353155 | ehbond = -5.47970713690739 | exstk = -17.17884451014 | ecoaxstk = 0 | edh = 5.25657526643801 | epot = -146.34901299513 | etot = -100.082044317493
+1000  ekin = 25.1733128808656 |  erot = 21.4319411556232 | edyn = 46.6052540364887 | ebond = 7.25458329553631 | eexcv = 0 | estk = -140.397498957621 | ehbond = -5.90584921739623 | exstk = -18.3627640626957 | ecoaxstk = 0 | edh = 5.30823003235114 | epot = -152.103298909825 | etot = -105.498044873336
+1100  ekin = 22.2608087403609 |  erot = 22.9289531740391 | edyn = 45.1897619144 | ebond = 7.59148823544622 | eexcv = 0.167034261164897 | estk = -139.025248167411 | ehbond = -7.20574241356643 | exstk = -19.6773782445984 | ecoaxstk = 0 | edh = 5.30884906476416 | epot = -152.840997264201 | etot = -107.651235349801
+1200  ekin = 27.1897808224754 |  erot = 20.521258622738 | edyn = 47.7110394452134 | ebond = 8.65764694074235 | eexcv = 0.0438033629531463 | estk = -138.615637488627 | ehbond = -10.3237879197062 | exstk = -17.9258896144337 | ecoaxstk = 0 | edh = 5.35358204459489 | epot = -152.810282674477 | etot = -105.099243229263
+1300  ekin = 24.1063379109112 |  erot = 23.5756233560615 | edyn = 47.6819612669726 | ebond = 7.00485464257385 | eexcv = 0 | estk = -142.246081047921 | ehbond = -9.50726223126854 | exstk = -19.5919024517712 | ecoaxstk = 0 | edh = 5.46639089716103 | epot = -158.874000191225 | etot = -111.192038924253
+1400  ekin = 23.3939922752091 |  erot = 25.6560448399106 | edyn = 49.0500371151197 | ebond = 6.04823293600169 | eexcv = 0.0189212117137317 | estk = -139.544013118927 | ehbond = -10.85551564894 | exstk = -18.5660591481165 | ecoaxstk = 0 | edh = 5.54851582655145 | epot = -157.349917941716 | etot = -108.299880826597
+1500  ekin = 22.8307818812306 |  erot = 21.6319887037691 | edyn = 44.4627705849997 | ebond = 8.25172825754912 | eexcv = 0 | estk = -143.412833004395 | ehbond = -11.454070340358 | exstk = -19.3065270805237 | ecoaxstk = 0 | edh = 5.70737905368151 | epot = -160.214323114046 | etot = -115.751552529047
+1600  ekin = 24.6982305106867 |  erot = 21.0252708779908 | edyn = 45.7235013886774 | ebond = 7.90092672092638 | eexcv = 0 | estk = -143.605584669925 | ehbond = -11.4516854744158 | exstk = -21.3178822854559 | ecoaxstk = 0 | edh = 5.61761634969789 | epot = -162.856609359172 | etot = -117.133107970495
+1700  ekin = 22.693754934369 |  erot = 21.4581670992193 | edyn = 44.1519220335882 | ebond = 8.32204986858047 | eexcv = 0.00199011200986008 | estk = -140.137834180391 | ehbond = -13.4766627995842 | exstk = -18.2900414173901 | ecoaxstk = 0 | edh = 5.69479778521749 | epot = -157.885700631558 | etot = -113.733778597969
+1800  ekin = 22.1145774396382 |  erot = 24.9976373229083 | edyn = 47.1122147625465 | ebond = 8.28549084401874 | eexcv = 0.0947960213149587 | estk = -142.916076716141 | ehbond = -11.8878795937608 | exstk = -20.095206102731 | ecoaxstk = 0 | edh = 5.77942762324924 | epot = -160.73944792405 | etot = -113.627233161503
+1900  ekin = 21.1905523166435 |  erot = 21.2102984458591 | edyn = 42.4008507625026 | ebond = 5.38386403845163 | eexcv = 0 | estk = -142.043158960103 | ehbond = -12.1785931685585 | exstk = -19.9716365166426 | ecoaxstk = 0 | edh = 5.74352608453366 | epot = -163.065998522318 | etot = -120.665147759816
+2000  ekin = 22.4725437458044 |  erot = 22.7292716486307 | edyn = 45.201815394435 | ebond = 7.99218195831533 | eexcv = 0.0626037830175161 | estk = -143.712068330694 | ehbond = -12.9426306624026 | exstk = -19.2917911799025 | ecoaxstk = 0 | edh = 5.72543510317692 | epot = -162.166269328489 | etot = -116.964453934054
+2100  ekin = 21.7661563256744 |  erot = 20.8602330327169 | edyn = 42.6263893583914 | ebond = 5.39325027061902 | eexcv = 0 | estk = -140.593894281504 | ehbond = -14.1150911946626 | exstk = -19.4894756163837 | ecoaxstk = 0 | edh = 5.67303599624876 | epot = -163.132174825683 | etot = -120.505785467291
+2200  ekin = 20.4443565296466 |  erot = 19.6660593677218 | edyn = 40.1104158973684 | ebond = 6.44036980432869 | eexcv = 0.0422540656146295 | estk = -140.511965468484 | ehbond = -17.3272167263657 | exstk = -19.9231794092876 | ecoaxstk = 0 | edh = 5.80322593605929 | epot = -165.476511798135 | etot = -125.366095900766
+2300  ekin = 22.8947169965063 |  erot = 21.154079541394 | edyn = 44.0487965379003 | ebond = 6.87400210640667 | eexcv = 0.00121077362259982 | estk = -139.928543120093 | ehbond = -17.6318229669256 | exstk = -21.4689626464417 | ecoaxstk = 0 | edh = 5.79287049729737 | epot = -166.361245356134 | etot = -122.312448818234
+2400  ekin = 23.4022143995484 |  erot = 22.9737399662755 | edyn = 46.3759543658239 | ebond = 7.30330948231275 | eexcv = 0.00579366954668471 | estk = -140.213850391561 | ehbond = -18.1569510390409 | exstk = -22.1383728247506 | ecoaxstk = 0 | edh = 5.800320719248 | epot = -167.399750384245 | etot = -121.023796018421
+2500  ekin = 20.5366075776809 |  erot = 24.2325801344253 | edyn = 44.7691877121062 | ebond = 8.14195812849476 | eexcv = 0 | estk = -137.31359246085 | ehbond = -18.9257934726827 | exstk = -20.472667721127 | ecoaxstk = 0 | edh = 5.79946805405486 | epot = -162.77062747211 | etot = -118.001439760004
+2600  ekin = 24.173435021648 |  erot = 22.4245044612357 | edyn = 46.5979394828837 | ebond = 6.50933199474647 | eexcv = 0.051863341630228 | estk = -136.565339879889 | ehbond = -20.2674448453393 | exstk = -20.763297959826 | ecoaxstk = 0 | edh = 5.85264531153311 | epot = -165.182242037144 | etot = -118.584302554261
+2700  ekin = 24.3857510026049 |  erot = 23.74124244101 | edyn = 48.1269934436149 | ebond = 8.23319095453856 | eexcv = 0 | estk = -137.680705324456 | ehbond = -17.9451588157163 | exstk = -20.6436043276209 | ecoaxstk = 0 | edh = 5.66943155336208 | epot = -162.366845959892 | etot = -114.239852516277
+2800  ekin = 24.7338169854714 |  erot = 22.0892528144356 | edyn = 46.823069799907 | ebond = 8.44026402462681 | eexcv = 0 | estk = -137.958593819116 | ehbond = -19.2673736326613 | exstk = -19.8451279210927 | ecoaxstk = 0 | edh = 5.6786326315099 | epot = -162.952198716734 | etot = -116.129128916827
+2900  ekin = 21.6628643327308 |  erot = 22.3145364925173 | edyn = 43.977400825248 | ebond = 8.19971568556098 | eexcv = 0.0541868768715394 | estk = -137.810019810052 | ehbond = -18.3791614118391 | exstk = -19.5690400132966 | ecoaxstk = 0 | edh = 5.67796593140547 | epot = -161.82635274135 | etot = -117.848951916102
+3000  ekin = 22.5476528506977 |  erot = 20.7307046150703 | edyn = 43.278357465768 | ebond = 8.4572364929319 | eexcv = 0 | estk = -143.691751985197 | ehbond = -20.9120305350737 | exstk = -18.7743803012332 | ecoaxstk = 0 | edh = 5.61307372191777 | epot = -169.307852606654 | etot = -126.029495140886
+3100  ekin = 23.376205684533 |  erot = 23.0769008295119 | edyn = 46.4531065140448 | ebond = 8.64677413276695 | eexcv = 0 | estk = -142.175699041901 | ehbond = -24.2971476704019 | exstk = -20.0110259107263 | ecoaxstk = 0 | edh = 5.60387977470592 | epot = -172.233218715557 | etot = -125.780112201512
+3200  ekin = 23.9527256133417 |  erot = 21.5411199550514 | edyn = 45.4938455683931 | ebond = 7.15935492424829 | eexcv = 0 | estk = -139.907837889555 | ehbond = -25.4041775684562 | exstk = -21.505870895539 | ecoaxstk = 0 | edh = 5.49657250637166 | epot = -174.16195892293 | etot = -128.668113354537
+3300  ekin = 21.6512079967847 |  erot = 22.2818619904603 | edyn = 43.933069987245 | ebond = 7.38244026337395 | eexcv = 0.00305962172845045 | estk = -139.693626220136 | ehbond = -27.6220203443711 | exstk = -21.9032896093521 | ecoaxstk = 0 | edh = 5.44057398315815 | epot = -176.392862305598 | etot = -132.459792318353
+3400  ekin = 20.4602379931445 |  erot = 22.5443562341334 | edyn = 43.0045942272779 | ebond = 7.13322762628511 | eexcv = 0.0228372124989613 | estk = -140.475887261483 | ehbond = -29.3333131988981 | exstk = -21.231870642312 | ecoaxstk = 0 | edh = 5.52519294865446 | epot = -178.359813315255 | etot = -135.355219087977
+3500  ekin = 23.5767389382327 |  erot = 19.3269854474882 | edyn = 42.9037243857209 | ebond = 7.20272965487518 | eexcv = 0.0179226573797057 | estk = -140.679133744804 | ehbond = -30.6426530889223 | exstk = -20.8816298070478 | ecoaxstk = 0 | edh = 5.54269129797725 | epot = -179.440073030542 | etot = -136.536348644821
+3600  ekin = 20.5581323026675 |  erot = 20.6716296217058 | edyn = 41.2297619243733 | ebond = 6.91767308948084 | eexcv = 0 | estk = -142.954014469285 | ehbond = -26.8556770153575 | exstk = -20.9080294350471 | ecoaxstk = 0 | edh = 5.56576457644544 | epot = -178.234283253763 | etot = -137.00452132939
+3700  ekin = 22.3181944144094 |  erot = 23.1209285431804 | edyn = 45.4391229575899 | ebond = 7.06844809460512 | eexcv = 0.0757680482968024 | estk = -137.270055677762 | ehbond = -31.2711169244284 | exstk = -22.0804215617179 | ecoaxstk = 0 | edh = 5.42501818993424 | epot = -178.052359831072 | etot = -132.613236873482
+3800  ekin = 21.2770380438441 |  erot = 24.1539565275091 | edyn = 45.4309945713532 | ebond = 9.50409726685468 | eexcv = 0 | estk = -138.763465756297 | ehbond = -30.7264258661575 | exstk = -21.3235998481093 | ecoaxstk = 0 | edh = 5.44237776760025 | epot = -175.867016436109 | etot = -130.436021864756
+3900  ekin = 21.2068673262202 |  erot = 23.0746143621894 | edyn = 44.2814816884096 | ebond = 6.50318234674179 | eexcv = 0.0580829602692819 | estk = -138.005007268668 | ehbond = -31.1408407395771 | exstk = -20.3430265422208 | ecoaxstk = 0 | edh = 5.40130054713737 | epot = -177.526308696317 | etot = -133.244827007908
+4000  ekin = 22.8899610138085 |  erot = 20.0964152406977 | edyn = 42.9863762545062 | ebond = 6.91107249501994 | eexcv = 0 | estk = -143.44589418012 | ehbond = -28.5973956056727 | exstk = -22.2904437668927 | ecoaxstk = 0 | edh = 5.35998950396667 | epot = -182.062671553699 | etot = -139.076295299193
+4100  ekin = 22.0008663293593 |  erot = 24.2043281417823 | edyn = 46.2051944711416 | ebond = 6.69843882325577 | eexcv = 0 | estk = -142.385793956049 | ehbond = -30.3176287423316 | exstk = -21.1874445746491 | ecoaxstk = 0 | edh = 5.41431167869724 | epot = -181.778116771076 | etot = -135.572922299935
+4200  ekin = 23.2387268005514 |  erot = 21.7317890397323 | edyn = 44.9705158402837 | ebond = 5.91811819306495 | eexcv = 0.00469579903858341 | estk = -141.282746855824 | ehbond = -28.7684087138388 | exstk = -21.0062727232774 | ecoaxstk = 0 | edh = 5.42444677132439 | epot = -179.710167529512 | etot = -134.739651689229
+4300  ekin = 23.2090540428992 |  erot = 22.9487098227436 | edyn = 46.1577638656428 | ebond = 6.67654883936579 | eexcv = 0 | estk = -141.531442354049 | ehbond = -31.3999751772646 | exstk = -21.6662800099711 | ecoaxstk = 0 | edh = 5.44059925474233 | epot = -182.480549447176 | etot = -136.322785581534
+4400  ekin = 22.1875566688885 |  erot = 23.4882638388449 | edyn = 45.6758205077333 | ebond = 8.15668184850355 | eexcv = 0 | estk = -141.209880102679 | ehbond = -33.4001734533 | exstk = -21.3119437423637 | ecoaxstk = 0 | edh = 5.53348060079212 | epot = -182.231834849047 | etot = -136.556014341314
+4500  ekin = 22.1933969408733 |  erot = 21.7195154029695 | edyn = 43.9129123438428 | ebond = 7.45529558012869 | eexcv = 0 | estk = -138.511688229932 | ehbond = -30.9472110625126 | exstk = -22.0897911480067 | ecoaxstk = 0 | edh = 5.54547838988862 | epot = -178.547916470434 | etot = -134.635004126591
+4600  ekin = 22.0194820229082 |  erot = 20.4984739423978 | edyn = 42.517955965306 | ebond = 6.66835934267269 | eexcv = 0 | estk = -142.138140947289 | ehbond = -31.3657523386498 | exstk = -21.3812738508522 | ecoaxstk = 0 | edh = 5.47169953981245 | epot = -182.745108254306 | etot = -140.227152289
+4700  ekin = 22.1682894227374 |  erot = 21.5624091285077 | edyn = 43.7306985512451 | ebond = 6.7530364316395 | eexcv = 0.298823530050145 | estk = -143.053529650801 | ehbond = -31.1738796272456 | exstk = -19.9584091142663 | ecoaxstk = 0 | edh = 5.45597613884516 | epot = -181.677982291778 | etot = -137.947283740533
+4800  ekin = 23.6129117919679 |  erot = 22.9283504030064 | edyn = 46.5412621949743 | ebond = 7.15329683499404 | eexcv = 0 | estk = -141.409966080652 | ehbond = -32.6822668432153 | exstk = -22.1895825086545 | ecoaxstk = 0 | edh = 5.45316409267193 | epot = -183.675354504856 | etot = -137.134092309881
+4900  ekin = 24.6468836561351 |  erot = 21.8054263135617 | edyn = 46.4523099696968 | ebond = 5.69004990968992 | eexcv = 0 | estk = -140.164452000408 | ehbond = -35.0337720081121 | exstk = -22.2859874752398 | ecoaxstk = 0 | edh = 5.41035728725846 | epot = -186.383804286812 | etot = -139.931494317115
+5000  ekin = 22.5613276322706 |  erot = 22.5863729407179 | edyn = 45.1477005729885 | ebond = 6.53036154509434 | eexcv = 0 | estk = -140.92508499153 | ehbond = -33.1202609263091 | exstk = -21.2352623782057 | ecoaxstk = 0 | edh = 5.4374433265211 | epot = -183.312803424429 | etot = -138.165102851441
+5100  ekin = 24.4877429755981 |  erot = 21.685760511641 | edyn = 46.1735034872391 | ebond = 6.77668510503248 | eexcv = 0.0119017644040637 | estk = -140.455765217874 | ehbond = -32.161774672624 | exstk = -22.0461994080517 | ecoaxstk = 0 | edh = 5.51611006698772 | epot = -182.359042362126 | etot = -136.185538874886
+5200  ekin = 23.2852636893912 |  erot = 20.537594542064 | edyn = 43.8228582314551 | ebond = 6.17965577671124 | eexcv = 0 | estk = -141.0889588509 | ehbond = -34.8429801458206 | exstk = -21.6546984785417 | ecoaxstk = 0 | edh = 5.39276330546781 | epot = -186.014218393083 | etot = -142.191360161628
+5300  ekin = 21.8513124544502 |  erot = 22.814286650617 | edyn = 44.6655991050672 | ebond = 7.77686180935104 | eexcv = 0 | estk = -139.368326995521 | ehbond = -36.4175708143295 | exstk = -21.426064452367 | ecoaxstk = 0 | edh = 5.43829790242984 | epot = -183.996802550436 | etot = -139.331203445369
+5400  ekin = 22.9729476368875 |  erot = 23.1592283758556 | edyn = 46.1321760127431 | ebond = 5.61225374758433 | eexcv = 0 | estk = -141.071555911994 | ehbond = -34.0816174653505 | exstk = -22.2218517645055 | ecoaxstk = 0 | edh = 5.3320338642479 | epot = -186.430737530018 | etot = -140.298561517275
+5500  ekin = 24.6896634246836 |  erot = 21.2774292467966 | edyn = 45.9670926714801 | ebond = 7.63870855973476 | eexcv = 0.0205069817757969 | estk = -140.940828690235 | ehbond = -35.6090262056349 | exstk = -22.2034164961973 | ecoaxstk = 0 | edh = 5.30280775118392 | epot = -185.791248099373 | etot = -139.824155427893
+5600  ekin = 25.9157687691752 |  erot = 20.6644034851968 | edyn = 46.5801722543719 | ebond = 6.2298722864985 | eexcv = 0 | estk = -140.927484082173 | ehbond = -35.7705253071329 | exstk = -22.2592320006899 | ecoaxstk = 0 | edh = 5.21030787909737 | epot = -187.5170612244 | etot = -140.936888970028
+5700  ekin = 22.7861300859985 |  erot = 22.1172206384841 | edyn = 44.9033507244826 | ebond = 7.64459907925854 | eexcv = 0.0165514134314752 | estk = -142.435611940584 | ehbond = -33.8320602145497 | exstk = -23.9807623512799 | ecoaxstk = 0 | edh = 5.18515280486651 | epot = -187.402131208857 | etot = -142.498780484374
+5800  ekin = 24.1494770291818 |  erot = 22.6957572281471 | edyn = 46.8452342573289 | ebond = 6.53591497043724 | eexcv = 0 | estk = -143.133417479665 | ehbond = -34.8172102393921 | exstk = -23.4282612013185 | ecoaxstk = 0 | edh = 5.25743100575758 | epot = -189.58554294418 | etot = -142.740308686851
+5900  ekin = 21.5112411690828 |  erot = 23.0316864741502 | edyn = 44.542927643233 | ebond = 6.51512284727066 | eexcv = 0 | estk = -138.779206763359 | ehbond = -36.1848979639691 | exstk = -25.1611772403856 | ecoaxstk = 0 | edh = 5.24630316955025 | epot = -188.363855950892 | etot = -143.820928307659
+6000  ekin = 21.0468879137177 |  erot = 21.5811131686596 | edyn = 42.6280010823773 | ebond = 6.30753589050985 | eexcv = 0 | estk = -139.236651116475 | ehbond = -37.1185624448494 | exstk = -24.0534905291593 | ecoaxstk = 0 | edh = 5.17022645353617 | epot = -188.930941746437 | etot = -146.30294066406
+6100  ekin = 22.7292725836671 |  erot = 22.4610531383511 | edyn = 45.1903257220181 | ebond = 6.72911221751439 | eexcv = 0 | estk = -141.413146558952 | ehbond = -39.0455699417666 | exstk = -24.4540382381702 | ecoaxstk = 0 | edh = 5.21729572415464 | epot = -192.96634679722 | etot = -147.776021075202
+6200  ekin = 20.9536545503806 |  erot = 21.7675719177887 | edyn = 42.7212264681693 | ebond = 6.69512872056043 | eexcv = 0 | estk = -142.334265976052 | ehbond = -37.3082384384929 | exstk = -24.5333833982399 | ecoaxstk = 0 | edh = 5.25640464401542 | epot = -192.224354448209 | etot = -149.50312798004
+6300  ekin = 21.6702945483667 |  erot = 18.6787642978884 | edyn = 40.3490588462551 | ebond = 7.59915620616575 | eexcv = 0 | estk = -141.573921451836 | ehbond = -37.4154553827474 | exstk = -25.1752879070256 | ecoaxstk = 0 | edh = 5.25984877643679 | epot = -191.305659759007 | etot = -150.956600912751
+6400  ekin = 21.6624365502931 |  erot = 24.0394116302955 | edyn = 45.7018481805885 | ebond = 6.70331436801272 | eexcv = 0 | estk = -140.754417230706 | ehbond = -37.0652043588836 | exstk = -24.5455671441364 | ecoaxstk = 0 | edh = 5.32863685257373 | epot = -190.333237513139 | etot = -144.631389332551
+6500  ekin = 21.865884169927 |  erot = 21.3791085455464 | edyn = 43.2449927154733 | ebond = 7.05259944917527 | eexcv = 0 | estk = -139.906219757582 | ehbond = -37.5946483421913 | exstk = -23.6667485389174 | ecoaxstk = 0 | edh = 5.33997309217065 | epot = -188.775044097345 | etot = -145.530051381871
+6600  ekin = 23.4184301455245 |  erot = 22.3065307204064 | edyn = 45.7249608659309 | ebond = 8.59506955421281 | eexcv = 0.000569687838316653 | estk = -143.347204129048 | ehbond = -38.1508040437977 | exstk = -22.202864333395 | ecoaxstk = 0 | edh = 5.34624768625302 | epot = -189.758985577936 | etot = -144.034024712006
+6700  ekin = 19.4190430090726 |  erot = 21.1486637523729 | edyn = 40.5677067614455 | ebond = 5.69585551108275 | eexcv = 0 | estk = -143.549800739528 | ehbond = -37.4399266028839 | exstk = -21.1693469185488 | ecoaxstk = 0 | edh = 5.36852701555034 | epot = -191.094691734328 | etot = -150.526984972882
+6800  ekin = 22.3224784370441 |  erot = 21.1288365746242 | edyn = 43.4513150116683 | ebond = 7.27469874112161 | eexcv = 0 | estk = -142.84061010629 | ehbond = -36.8460879840833 | exstk = -23.1699079077379 | ecoaxstk = 0 | edh = 5.27701850577697 | epot = -190.304888751213 | etot = -146.853573739545
+6900  ekin = 22.8087220320563 |  erot = 22.0655705613666 | edyn = 44.8742925934229 | ebond = 5.96586571006824 | eexcv = 0.245460549952544 | estk = -140.836844087713 | ehbond = -37.2506640037883 | exstk = -22.3034663828279 | ecoaxstk = 0 | edh = 5.30109007862409 | epot = -188.878558135685 | etot = -144.004265542262
+7000  ekin = 23.4925695279621 |  erot = 24.5235113951522 | edyn = 48.0160809231143 | ebond = 5.85105460430205 | eexcv = 0 | estk = -141.326569624585 | ehbond = -37.7180647129957 | exstk = -23.12293258096 | ecoaxstk = 0 | edh = 5.27086316888591 | epot = -191.045649145353 | etot = -143.029568222239
+7100  ekin = 20.936939754008 |  erot = 23.5195541763806 | edyn = 44.4564939303886 | ebond = 7.2124962062395 | eexcv = 0 | estk = -137.975901135059 | ehbond = -38.047894745034 | exstk = -23.2196102204908 | ecoaxstk = 0 | edh = 5.26704229530847 | epot = -186.763867599036 | etot = -142.307373668647
+7200  ekin = 24.3090399414049 |  erot = 20.6007253883825 | edyn = 44.9097653297875 | ebond = 6.85689686297159 | eexcv = 0 | estk = -140.608139202634 | ehbond = -35.2196301157774 | exstk = -25.0530778484034 | ecoaxstk = 0 | edh = 5.21840112666559 | epot = -188.805549177177 | etot = -143.89578384739
+7300  ekin = 23.0962327648238 |  erot = 20.6195660434295 | edyn = 43.7157988082532 | ebond = 6.80204160247345 | eexcv = 0 | estk = -141.874898592269 | ehbond = -37.1902491016391 | exstk = -24.4231643759132 | ecoaxstk = 0 | edh = 5.21286693998427 | epot = -191.473403527364 | etot = -147.757604719111
+7400  ekin = 20.8236157557848 |  erot = 21.3039890030835 | edyn = 42.1276047588683 | ebond = 7.09423359095156 | eexcv = 0.0633877621293129 | estk = -141.154703124535 | ehbond = -38.3891680967781 | exstk = -24.5964752996268 | ecoaxstk = 0 | edh = 5.2754122185045 | epot = -191.707312949355 | etot = -149.579708190486
+7500  ekin = 21.4084978554254 |  erot = 22.557763544674 | edyn = 43.9662614000994 | ebond = 6.01807065726004 | eexcv = 0 | estk = -143.740750667935 | ehbond = -35.9073312696043 | exstk = -24.3379950393266 | ecoaxstk = 0 | edh = 5.27101860273229 | epot = -192.696987716874 | etot = -148.730726316774
+7600  ekin = 22.5226320233724 |  erot = 22.6662506145741 | edyn = 45.1888826379466 | ebond = 6.55223410982211 | eexcv = 0 | estk = -140.863088112923 | ehbond = -38.2219402434999 | exstk = -23.3013116671281 | ecoaxstk = 0 | edh = 5.20760530460905 | epot = -190.62650060912 | etot = -145.437617971173
+7700  ekin = 22.9874355481665 |  erot = 20.4808160676146 | edyn = 43.4682516157811 | ebond = 6.83751510280953 | eexcv = 0 | estk = -140.097107473922 | ehbond = -39.9288471633154 | exstk = -23.5438665083681 | ecoaxstk = 0 | edh = 5.20785118929088 | epot = -191.524454853505 | etot = -148.056203237724
+7800  ekin = 23.8958357466937 |  erot = 22.015705286928 | edyn = 45.9115410336217 | ebond = 7.1952140540992 | eexcv = 0 | estk = -140.842946215037 | ehbond = -38.5684240462402 | exstk = -24.2106839208598 | ecoaxstk = 0 | edh = 5.24014805051059 | epot = -191.186692077528 | etot = -145.275151043906
+7900  ekin = 21.3619557495275 |  erot = 21.2171326426193 | edyn = 42.5790883921468 | ebond = 8.1908890924924 | eexcv = 0 | estk = -139.233628158742 | ehbond = -38.1382707479763 | exstk = -23.91208040067 | ecoaxstk = 0 | edh = 5.2269184954261 | epot = -187.86617171947 | etot = -145.287083327323
+8000  ekin = 22.5485151717966 |  erot = 22.8333335621226 | edyn = 45.3818487339193 | ebond = 7.25310944433832 | eexcv = 0 | estk = -138.629208310488 | ehbond = -37.4290852239755 | exstk = -24.3333047845238 | ecoaxstk = 0 | edh = 5.16387174916589 | epot = -187.974617125483 | etot = -142.592768391564
+8100  ekin = 20.8844615942605 |  erot = 23.6849171564709 | edyn = 44.5693787507314 | ebond = 6.99258870845769 | eexcv = 0.0449394834738616 | estk = -141.682972861169 | ehbond = -36.400856184168 | exstk = -24.5600727032337 | ecoaxstk = 0 | edh = 5.22818587182703 | epot = -190.378187684812 | etot = -145.808808934081
+8200  ekin = 21.9508633312979 |  erot = 23.9759386947141 | edyn = 45.9268020260119 | ebond = 8.28758868753524 | eexcv = 0 | estk = -139.851161568206 | ehbond = -36.2181182026263 | exstk = -23.9151233493964 | ecoaxstk = 0 | edh = 5.26418457714332 | epot = -186.43262985555 | etot = -140.505827829538
+8300  ekin = 21.854918470035 |  erot = 22.4179213153913 | edyn = 44.2728397854263 | ebond = 6.80612464614496 | eexcv = 0 | estk = -140.400733454682 | ehbond = -35.7408095914453 | exstk = -23.8899987499124 | ecoaxstk = 0 | edh = 5.15157880736887 | epot = -188.073838342526 | etot = -143.800998557099
+8400  ekin = 23.7604291625187 |  erot = 21.4244551714937 | edyn = 45.1848843340123 | ebond = 6.24768377510693 | eexcv = 0 | estk = -137.655168837265 | ehbond = -39.316479813232 | exstk = -22.1330792841294 | ecoaxstk = 0 | edh = 5.20107286771618 | epot = -187.655971291803 | etot = -142.471086957791
+8500  ekin = 21.5855296140517 |  erot = 24.3156383148754 | edyn = 45.9011679289271 | ebond = 6.5434778318526 | eexcv = 0.0623777240108149 | estk = -141.735092143688 | ehbond = -34.2060888106208 | exstk = -24.2814461354979 | ecoaxstk = 0 | edh = 5.19102968268381 | epot = -188.425741851259 | etot = -142.524573922332
+8600  ekin = 22.8993078748586 |  erot = 20.1988334767596 | edyn = 43.0981413516182 | ebond = 7.99824695061077 | eexcv = 0 | estk = -140.32877141394 | ehbond = -38.6279825042868 | exstk = -24.6656167593583 | ecoaxstk = 0 | edh = 5.10805103232237 | epot = -190.516072694652 | etot = -147.417931343034
+8700  ekin = 23.3478238798921 |  erot = 22.6156246719977 | edyn = 45.9634485518898 | ebond = 6.98309486791559 | eexcv = 0 | estk = -139.54348723628 | ehbond = -40.9027380362092 | exstk = -25.338703918956 | ecoaxstk = 0 | edh = 5.11782331398915 | epot = -193.68401100954 | etot = -147.720562457651
+8800  ekin = 21.473457293561 |  erot = 21.1800921174646 | edyn = 42.6535494110256 | ebond = 6.79925227274677 | eexcv = 0.34237388170363 | estk = -138.612399201886 | ehbond = -39.302188642242 | exstk = -24.5929289306943 | ecoaxstk = 0 | edh = 5.18482015984073 | epot = -190.181070460531 | etot = -147.527521049506
+8900  ekin = 22.8266010480031 |  erot = 19.8305070920791 | edyn = 42.6571081400822 | ebond = 6.5210187351125 | eexcv = 0.00362497678471259 | estk = -137.204868093481 | ehbond = -39.3665226147952 | exstk = -23.3627039535324 | ecoaxstk = 0 | edh = 5.26194606051072 | epot = -188.147504889401 | etot = -145.490396749319
+9000  ekin = 21.8242772102323 |  erot = 23.7600256603298 | edyn = 45.5843028705621 | ebond = 6.38421349493832 | eexcv = 0.195003352227401 | estk = -140.709340338885 | ehbond = -39.3630108322854 | exstk = -24.2740911016977 | ecoaxstk = 0 | edh = 5.2656156586336 | epot = -192.501609767069 | etot = -146.917306896507
+9100  ekin = 23.9771542422359 |  erot = 21.367069594366 | edyn = 45.3442238366019 | ebond = 6.30111076266353 | eexcv = 0.0143896712380654 | estk = -141.316174983657 | ehbond = -39.0826408710286 | exstk = -24.794885820142 | ecoaxstk = 0 | edh = 5.22880042980777 | epot = -193.649400811118 | etot = -148.305176974516
+9200  ekin = 23.0638479336871 |  erot = 20.9957384803201 | edyn = 44.0595864140072 | ebond = 7.08275533184009 | eexcv = 0 | estk = -142.069968613013 | ehbond = -37.8749956226285 | exstk = -25.1824945373905 | ecoaxstk = 0 | edh = 5.30100738751359 | epot = -192.743696053678 | etot = -148.684109639671
+9300  ekin = 22.1982799659491 |  erot = 22.5548259392306 | edyn = 44.7531059051796 | ebond = 7.46120724085242 | eexcv = 0 | estk = -142.052029927054 | ehbond = -37.4942322468162 | exstk = -22.8843295180267 | ecoaxstk = 0 | edh = 5.39208493458723 | epot = -189.577299516457 | etot = -144.824193611277
+9400  ekin = 21.1495302902728 |  erot = 23.1014510949122 | edyn = 44.250981385185 | ebond = 7.21506856200943 | eexcv = 0 | estk = -142.603549263284 | ehbond = -37.8371417993099 | exstk = -23.1955097598135 | ecoaxstk = 0 | edh = 5.40739937900118 | epot = -191.013732881397 | etot = -146.762751496212
+9500  ekin = 23.5188973382845 |  erot = 23.089637732675 | edyn = 46.6085350709595 | ebond = 5.37204286106265 | eexcv = 0 | estk = -139.274410415241 | ehbond = -37.4022473025587 | exstk = -22.7756139094318 | ecoaxstk = 0 | edh = 5.3186020525746 | epot = -188.761626713595 | etot = -142.153091642635
+9600  ekin = 21.392574802087 |  erot = 22.4180869467938 | edyn = 43.8106617488808 | ebond = 6.85842535050997 | eexcv = 0 | estk = -141.44282758548 | ehbond = -36.7987459163951 | exstk = -22.2659360278426 | ecoaxstk = 0 | edh = 5.32111844438432 | epot = -188.327965734824 | etot = -144.517303985943
+9700  ekin = 24.1692205300336 |  erot = 21.7398542844133 | edyn = 45.9090748144469 | ebond = 6.40499591391527 | eexcv = 0 | estk = -144.38543643829 | ehbond = -39.3392009959524 | exstk = -22.3844361477342 | ecoaxstk = 0 | edh = 5.24165041442364 | epot = -194.462427253638 | etot = -148.553352439191
+9800  ekin = 23.2853561877484 |  erot = 22.6013802869275 | edyn = 45.8867364746759 | ebond = 5.91303641415982 | eexcv = 0 | estk = -140.699125945439 | ehbond = -39.4440604394759 | exstk = -23.8730267080738 | ecoaxstk = 0 | edh = 5.20935419079083 | epot = -192.893822488038 | etot = -147.007086013362
+9900  ekin = 20.467569721273 |  erot = 23.7981434386086 | edyn = 44.2657131598816 | ebond = 6.36504121612507 | eexcv = 0 | estk = -140.46726518798 | ehbond = -36.0183216633376 | exstk = -24.3565954981266 | ecoaxstk = 0 | edh = 5.26438510557411 | epot = -189.212756027745 | etot = -144.947042867864
+10000  ekin = 18.3554337595746 |  erot = 20.9759446286253 | edyn = 39.3313783881999 | ebond = 7.39707617706282 | eexcv = 0.000852395391617333 | estk = -141.392402383983 | ehbond = -35.5960474437042 | exstk = -21.8867490008989 | ecoaxstk = 0 | edh = 5.35153909232271 | epot = -186.125731163809 | etot = -146.794352775609
+10100  ekin = 21.0248479298036 |  erot = 23.8632972126388 | edyn = 44.8881451424424 | ebond = 6.84900090977095 | eexcv = 0 | estk = -142.274894532116 | ehbond = -38.8042627248662 | exstk = -24.6697370418671 | ecoaxstk = 0 | edh = 5.37711728281516 | epot = -193.522776106264 | etot = -148.634630963821
+10200  ekin = 21.6000625973491 |  erot = 18.1759992030174 | edyn = 39.7760618003665 | ebond = 5.14548965972474 | eexcv = 0.0953199402089814 | estk = -142.64810189173 | ehbond = -39.999829629519 | exstk = -23.8191671133865 | ecoaxstk = 0 | edh = 5.39654395300743 | epot = -195.829745081695 | etot = -156.053683281328
+10300  ekin = 20.8967055652305 |  erot = 21.3083858374831 | edyn = 42.2050914027136 | ebond = 6.52298599352156 | eexcv = 0 | estk = -144.022777832478 | ehbond = -36.4390978753101 | exstk = -23.0373116943203 | ecoaxstk = 0 | edh = 5.38377977090153 | epot = -191.592421637685 | etot = -149.387330234971
+10400  ekin = 20.095244225812 |  erot = 23.1404744424596 | edyn = 43.2357186682716 | ebond = 6.86077878071768 | eexcv = 0 | estk = -141.504824825458 | ehbond = -38.8383959480106 | exstk = -24.4544871840171 | ecoaxstk = 0 | edh = 5.34624454177813 | epot = -192.59068463499 | etot = -149.354965966718
+10500  ekin = 25.1071726582622 |  erot = 22.4699517870413 | edyn = 47.5771244453035 | ebond = 6.48024960174008 | eexcv = 0 | estk = -140.982138303914 | ehbond = -39.5634967633472 | exstk = -24.8341781687225 | ecoaxstk = 0 | edh = 5.37978543675509 | epot = -193.519778197489 | etot = -145.942653752185
+10600  ekin = 22.0677479880612 |  erot = 22.6424714527926 | edyn = 44.7102194408537 | ebond = 6.63721876060787 | eexcv = 0 | estk = -140.637021099659 | ehbond = -36.6079517753107 | exstk = -24.0334099768951 | ecoaxstk = 0 | edh = 5.34804469819889 | epot = -189.293119393058 | etot = -144.582899952205
+10700  ekin = 24.3923020746557 |  erot = 23.7676552023479 | edyn = 48.1599572770037 | ebond = 7.41539191551367 | eexcv = 0.00479064774694671 | estk = -141.695997342176 | ehbond = -39.6116243340797 | exstk = -22.4305317193709 | ecoaxstk = 0 | edh = 5.41920588544859 | epot = -190.898764946917 | etot = -142.738807669914
+10800  ekin = 23.0189088575345 |  erot = 22.7752171017131 | edyn = 45.7941259592476 | ebond = 7.02968888089934 | eexcv = 0 | estk = -142.55680386301 | ehbond = -40.802849587812 | exstk = -23.2872992079626 | ecoaxstk = 0 | edh = 5.46293856011984 | epot = -194.154325217766 | etot = -148.360199258518
+10900  ekin = 21.5500656505551 |  erot = 21.0959261491719 | edyn = 42.6459917997271 | ebond = 6.45502026971413 | eexcv = 0.0403651255411259 | estk = -142.386351745811 | ehbond = -39.2576474375567 | exstk = -24.5077019179561 | ecoaxstk = 0 | edh = 5.37600817682329 | epot = -194.280307529245 | etot = -151.634315729518
+11000  ekin = 22.2593853938439 |  erot = 20.5170511667267 | edyn = 42.7764365605706 | ebond = 7.59131546533289 | eexcv = 0.0223560899092464 | estk = -142.790641811976 | ehbond = -38.4755931722571 | exstk = -24.8413511367766 | ecoaxstk = 0 | edh = 5.35190849048591 | epot = -193.142006075282 | etot = -150.365569514711
+11100  ekin = 20.2504447683191 |  erot = 21.6337573183684 | edyn = 41.8842020866875 | ebond = 7.20997629202033 | eexcv = 0.000602136567632738 | estk = -140.24612913374 | ehbond = -39.4017419694009 | exstk = -24.5914665859411 | ecoaxstk = 0 | edh = 5.3055534207854 | epot = -191.723205839708 | etot = -149.839003753021
+11200  ekin = 23.9965080441078 |  erot = 22.5874824212341 | edyn = 46.5839904653419 | ebond = 6.60724739520973 | eexcv = 0 | estk = -139.438683652704 | ehbond = -41.5837855974322 | exstk = -24.661715988429 | ecoaxstk = 0 | edh = 5.22659797103588 | epot = -193.85033987232 | etot = -147.266349406978
+11300  ekin = 22.6915077692606 |  erot = 24.2552822391401 | edyn = 46.9467900084007 | ebond = 8.06693227658965 | eexcv = 0 | estk = -138.812906878035 | ehbond = -38.1017602576365 | exstk = -23.8999928489789 | ecoaxstk = 0 | edh = 5.25106522562951 | epot = -187.496662482431 | etot = -140.549872474031
+11400  ekin = 24.0472265976058 |  erot = 23.6126715990765 | edyn = 47.6598981966823 | ebond = 7.44437820709276 | eexcv = 0.0650487777260625 | estk = -141.440657049201 | ehbond = -38.7861736032648 | exstk = -24.3264397673691 | ecoaxstk = 0 | edh = 5.27432587389856 | epot = -191.769517561117 | etot = -144.109619364435
+11500  ekin = 22.37123720884 |  erot = 22.511852415493 | edyn = 44.883089624333 | ebond = 7.19880016042765 | eexcv = 0 | estk = -140.49154627846 | ehbond = -39.4538088753786 | exstk = -25.1020490397153 | ecoaxstk = 0 | edh = 5.20387462209212 | epot = -192.644729411034 | etot = -147.761639786701
+11600  ekin = 22.7065256765194 |  erot = 19.7383149944675 | edyn = 42.4448406709869 | ebond = 7.00601672294968 | eexcv = 0 | estk = -138.827562990728 | ehbond = -37.7683216041217 | exstk = -23.0692231582189 | ecoaxstk = 0 | edh = 5.25344069870967 | epot = -187.405650331409 | etot = -144.960809660422
+11700  ekin = 22.021968675514 |  erot = 23.5908852163 | edyn = 45.612853891814 | ebond = 6.10911155276359 | eexcv = 0 | estk = -141.725144080605 | ehbond = -38.7148663146792 | exstk = -23.6975719158049 | ecoaxstk = 0 | edh = 5.27257833455433 | epot = -192.755892423771 | etot = -147.143038531957
+11800  ekin = 23.1197488242732 |  erot = 24.0265155807257 | edyn = 47.1462644049989 | ebond = 6.92640402580085 | eexcv = 0 | estk = -142.132229677414 | ehbond = -38.8707742770495 | exstk = -24.2041617372276 | ecoaxstk = 0 | edh = 5.26672492722696 | epot = -193.014036738663 | etot = -145.867772333664
+11900  ekin = 21.5450871328302 |  erot = 23.5361238918905 | edyn = 45.0812110247208 | ebond = 6.24734936580622 | eexcv = 0.0310400769219152 | estk = -139.515666083046 | ehbond = -40.4484953107723 | exstk = -24.1938933130258 | ecoaxstk = 0 | edh = 5.28537617740962 | epot = -192.594289086706 | etot = -147.513078061985
+12000  ekin = 21.255220857276 |  erot = 23.8023563676079 | edyn = 45.0575772248838 | ebond = 7.06523681331482 | eexcv = 0.0452009842034799 | estk = -137.157984068703 | ehbond = -40.4946198713353 | exstk = -25.6760504254378 | ecoaxstk = 0 | edh = 5.2717361565848 | epot = -190.946480411373 | etot = -145.888903186489
+12100  ekin = 20.106433486696 |  erot = 22.8478017878533 | edyn = 42.9542352745492 | ebond = 7.4158687464644 | eexcv = 0 | estk = -139.966568191579 | ehbond = -40.4145413997818 | exstk = -25.3623608200404 | ecoaxstk = 0 | edh = 5.27399620674524 | epot = -193.053605458191 | etot = -150.099370183642
+12200  ekin = 23.8594668325792 |  erot = 21.6896300687672 | edyn = 45.5490969013464 | ebond = 6.32041077949038 | eexcv = 0 | estk = -139.527418528508 | ehbond = -42.6803305180221 | exstk = -25.0663799513132 | ecoaxstk = 0 | edh = 5.21434887199426 | epot = -195.739369346359 | etot = -150.190272445013
+12300  ekin = 20.1866373408855 |  erot = 23.1604285508345 | edyn = 43.34706589172 | ebond = 7.22484791747098 | eexcv = 0 | estk = -139.134625362435 | ehbond = -38.3362799383872 | exstk = -25.1893301902325 | ecoaxstk = 0 | edh = 5.15769012025065 | epot = -190.277697453333 | etot = -146.930631561613
+12400  ekin = 21.9164823934271 |  erot = 19.7602634287032 | edyn = 41.6767458221303 | ebond = 6.25795781365594 | eexcv = 0 | estk = -137.20783332765 | ehbond = -39.8545364239462 | exstk = -24.0052803100671 | ecoaxstk = 0 | edh = 5.16100342713506 | epot = -189.648688820873 | etot = -147.971942998742
+12500  ekin = 22.7490431141688 |  erot = 24.8539898256592 | edyn = 47.603032939828 | ebond = 6.74591447469042 | eexcv = 0 | estk = -138.355005862554 | ehbond = -40.8444964076905 | exstk = -24.6739689838001 | ecoaxstk = 0 | edh = 5.16767588899221 | epot = -191.959880890362 | etot = -144.356847950534
+12600  ekin = 23.3263393731004 |  erot = 21.1399327002453 | edyn = 44.4662720733456 | ebond = 8.06260109425006 | eexcv = 0.00571460678350625 | estk = -136.514598757615 | ehbond = -39.8680753758518 | exstk = -24.439794374308 | ecoaxstk = 0 | edh = 5.21849555729089 | epot = -187.53565724945 | etot = -143.069385176105
+12700  ekin = 23.5433861375324 |  erot = 22.9213648510884 | edyn = 46.4647509886208 | ebond = 6.61495631669271 | eexcv = 0 | estk = -137.842997530952 | ehbond = -39.6529573208563 | exstk = -24.7587681094811 | ecoaxstk = 0 | edh = 5.17952803765101 | epot = -190.460238606946 | etot = -143.995487618325
+12800  ekin = 24.7715232464134 |  erot = 23.7837757817554 | edyn = 48.5552990281688 | ebond = 7.34764927294522 | eexcv = 0.0248721211688266 | estk = -139.917790178989 | ehbond = -39.2773173551052 | exstk = -25.2146821209301 | ecoaxstk = 0 | edh = 5.20584594576359 | epot = -191.831422315146 | etot = -143.276123286977
+12900  ekin = 21.8349773062795 |  erot = 25.087098408954 | edyn = 46.9220757152336 | ebond = 7.74667493343996 | eexcv = 0 | estk = -141.607451198622 | ehbond = -39.5828729801066 | exstk = -25.5981145497095 | ecoaxstk = 0 | edh = 5.17725232522839 | epot = -193.864511469769 | etot = -146.942435754536
+13000  ekin = 23.4911866156205 |  erot = 21.0698557743918 | edyn = 44.5610423900123 | ebond = 7.10452458980356 | eexcv = 0 | estk = -141.29566922365 | ehbond = -42.679111437467 | exstk = -24.7771179065034 | ecoaxstk = 0 | edh = 5.25523446641289 | epot = -196.392139511403 | etot = -151.831097121391
+13100  ekin = 21.5507933913775 |  erot = 22.4988444827086 | edyn = 44.0496378740861 | ebond = 6.1071506095205 | eexcv = 0.0426178318509051 | estk = -141.974562689469 | ehbond = -41.9437871795042 | exstk = -24.7791815755821 | ecoaxstk = 0 | edh = 5.16207956935746 | epot = -197.385683433827 | etot = -153.33604555974
+13200  ekin = 22.1151477211831 |  erot = 20.8819204733876 | edyn = 42.9970681945707 | ebond = 6.8917526019048 | eexcv = 0 | estk = -138.717348773849 | ehbond = -41.5920610598359 | exstk = -25.263388159897 | ecoaxstk = 0 | edh = 5.13491490173325 | epot = -193.546130489943 | etot = -150.549062295373
+13300  ekin = 21.6330377956104 |  erot = 22.1883861341671 | edyn = 43.8214239297775 | ebond = 8.06261718260493 | eexcv = 0 | estk = -141.93550336893 | ehbond = -40.7494223084248 | exstk = -23.7922212146769 | ecoaxstk = 0 | edh = 5.10896901205337 | epot = -193.305560697373 | etot = -149.484136767596
+13400  ekin = 21.9792644037594 |  erot = 23.9082771916924 | edyn = 45.8875415954518 | ebond = 6.8951708811902 | eexcv = 1.44142507881086e-06 | estk = -141.83370398576 | ehbond = -41.0620640819088 | exstk = -24.0655060077113 | ecoaxstk = 0 | edh = 5.2071670876532 | epot = -194.858934665112 | etot = -148.97139306966
+13500  ekin = 22.4191346309247 |  erot = 22.1738854144559 | edyn = 44.5930200453806 | ebond = 7.80127021697212 | eexcv = 0.0489252681793812 | estk = -142.939382560656 | ehbond = -38.4086767018605 | exstk = -25.0420811060068 | ecoaxstk = 0 | edh = 5.18055643317992 | epot = -193.359388450192 | etot = -148.766368404812
+13600  ekin = 24.1250656993104 |  erot = 22.6207872768131 | edyn = 46.7458529761236 | ebond = 6.11664928883268 | eexcv = 0 | estk = -142.06574288925 | ehbond = -40.9388925486512 | exstk = -24.0315353141189 | ecoaxstk = 0 | edh = 5.12743457773286 | epot = -195.792086885455 | etot = -149.046233909331
+13700  ekin = 21.6652928256604 |  erot = 22.4929601659422 | edyn = 44.1582529916025 | ebond = 6.49079945975545 | eexcv = 0 | estk = -141.384931636495 | ehbond = -41.4691036567809 | exstk = -24.6305638877986 | ecoaxstk = 0 | edh = 5.16104251435453 | epot = -195.832757206965 | etot = -151.674504215362
+13800  ekin = 21.5312659228514 |  erot = 23.0273424513646 | edyn = 44.558608374216 | ebond = 5.66936138899216 | eexcv = 0 | estk = -142.907691183427 | ehbond = -40.7197827762941 | exstk = -24.487785227784 | ecoaxstk = 0 | edh = 5.17210684196774 | epot = -197.273790956545 | etot = -152.715182582329
+13900  ekin = 22.1890802045881 |  erot = 21.1262885973528 | edyn = 43.3153688019409 | ebond = 7.19971555883951 | eexcv = 0 | estk = -139.24984703276 | ehbond = -41.0162317128483 | exstk = -23.9689737164458 | ecoaxstk = 0 | edh = 5.14455330071229 | epot = -191.890783602502 | etot = -148.575414800561
+14000  ekin = 22.2328247294215 |  erot = 24.4389760962595 | edyn = 46.671800825681 | ebond = 6.77080171558746 | eexcv = 0.228924717987416 | estk = -139.385859692769 | ehbond = -42.5341144403234 | exstk = -26.6530319692398 | ecoaxstk = 0 | edh = 5.23118885261434 | epot = -196.342090816142 | etot = -149.670289990461
+14100  ekin = 21.1477758550088 |  erot = 22.8843167916226 | edyn = 44.0320926466314 | ebond = 5.65654330545636 | eexcv = 0 | estk = -139.429139600877 | ehbond = -41.6344829566546 | exstk = -25.0442380989308 | ecoaxstk = 0 | edh = 5.20884940349937 | epot = -195.242467947507 | etot = -151.210375300875
+14200  ekin = 21.463498111264 |  erot = 24.1686377103521 | edyn = 45.6321358216161 | ebond = 8.16420252751708 | eexcv = 0.215387171557148 | estk = -140.381792004036 | ehbond = -41.7651645584637 | exstk = -25.8637857839723 | ecoaxstk = 0 | edh = 5.17781274959439 | epot = -194.453339897803 | etot = -148.821204076187
+14300  ekin = 21.8294679007656 |  erot = 22.2560812110483 | edyn = 44.0855491118139 | ebond = 7.19262393754915 | eexcv = 0 | estk = -139.907940361318 | ehbond = -38.4530464506837 | exstk = -25.1478354790044 | ecoaxstk = 0 | edh = 5.18381008115743 | epot = -191.1323882723 | etot = -147.046839160486
+14400  ekin = 22.770981643754 |  erot = 21.9841263577812 | edyn = 44.7551080015352 | ebond = 5.90279001250047 | eexcv = 0.0134892468714767 | estk = -137.809120231217 | ehbond = -42.2573560285938 | exstk = -24.0362301964828 | ecoaxstk = 0 | edh = 5.23805234120073 | epot = -192.948374855721 | etot = -148.193266854186
+14500  ekin = 24.8392545999783 |  erot = 24.8733535013723 | edyn = 49.7126081013506 | ebond = 5.89715068678038 | eexcv = 0.175227353879012 | estk = -141.845255953965 | ehbond = -40.2747120897891 | exstk = -24.3030619849812 | ecoaxstk = 0 | edh = 5.29030835830414 | epot = -195.060343629772 | etot = -145.347735528421
+14600  ekin = 22.2530716743516 |  erot = 25.0877787438886 | edyn = 47.3408504182402 | ebond = 7.2925629067515 | eexcv = 0 | estk = -139.228297766405 | ehbond = -41.3851247519297 | exstk = -24.2069579714252 | ecoaxstk = 0 | edh = 5.2998573584351 | epot = -192.227960224574 | etot = -144.887109806333
+14700  ekin = 24.7263506293821 |  erot = 24.846137289695 | edyn = 49.572487919077 | ebond = 6.18088638863087 | eexcv = 0.197047412123926 | estk = -137.96073990024 | ehbond = -41.1750964916752 | exstk = -23.7175896026759 | ecoaxstk = 0 | edh = 5.14517427254375 | epot = -191.330317921293 | etot = -141.757830002216
+14800  ekin = 25.3919369554937 |  erot = 23.2230858128525 | edyn = 48.6150227683462 | ebond = 7.02761229892935 | eexcv = 0 | estk = -137.867641163405 | ehbond = -40.0065382406101 | exstk = -25.6974766676794 | ecoaxstk = 0 | edh = 5.01332980382902 | epot = -191.530713968936 | etot = -142.91569120059
+14900  ekin = 25.2482916605266 |  erot = 22.3640374668916 | edyn = 47.6123291274182 | ebond = 7.92557100128815 | eexcv = 0 | estk = -140.359160885586 | ehbond = -39.0993406005418 | exstk = -25.2124765743744 | ecoaxstk = 0 | edh = 5.01836277030356 | epot = -191.72704428891 | etot = -144.114715161492
+15000  ekin = 22.7567038110094 |  erot = 21.680005943158 | edyn = 44.4367097541674 | ebond = 6.87712650854983 | eexcv = 0 | estk = -140.389685745641 | ehbond = -41.187642803163 | exstk = -26.521862837267 | ecoaxstk = 0 | edh = 4.99136745665226 | epot = -196.230697420869 | etot = -151.793987666701
+15100  ekin = 22.2593113702722 |  erot = 21.057809602293 | edyn = 43.3171209725652 | ebond = 7.86861008802423 | eexcv = 0 | estk = -141.644519727867 | ehbond = -40.0310576620499 | exstk = -25.0157956647302 | ecoaxstk = 0 | edh = 5.09107558494042 | epot = -193.731687381682 | etot = -150.414566409117
+15200  ekin = 19.8507631597819 |  erot = 20.6874716225047 | edyn = 40.5382347822866 | ebond = 8.06540257383863 | eexcv = 0 | estk = -138.221776327904 | ehbond = -42.1999475155805 | exstk = -24.1608735160099 | ecoaxstk = 0 | edh = 5.110809662453 | epot = -191.406385123203 | etot = -150.868150340916
+15300  ekin = 20.0217174491323 |  erot = 22.6565217238376 | edyn = 42.6782391729699 | ebond = 6.48338186017581 | eexcv = 0 | estk = -139.797359002424 | ehbond = -39.8421790351283 | exstk = -23.8450508276789 | ecoaxstk = 0 | edh = 5.15238833228422 | epot = -191.848818672771 | etot = -149.170579499801
+15400  ekin = 20.1886681070759 |  erot = 21.3011501079658 | edyn = 41.4898182150417 | ebond = 6.61780451688773 | eexcv = 0 | estk = -141.638258234535 | ehbond = -40.0203897327315 | exstk = -22.7673398101291 | ecoaxstk = 0 | edh = 5.27660319015575 | epot = -192.531580070352 | etot = -151.04176185531
+15500  ekin = 21.5032504020841 |  erot = 21.113158965765 | edyn = 42.616409367849 | ebond = 6.61933878863201 | eexcv = 0.0285820168853457 | estk = -138.420804356851 | ehbond = -40.6213301891831 | exstk = -24.2357971142574 | ecoaxstk = 0 | edh = 5.22302414259698 | epot = -191.406986712177 | etot = -148.790577344328
+15600  ekin = 22.8570458256637 |  erot = 22.6502165218504 | edyn = 45.5072623475141 | ebond = 4.70372537612209 | eexcv = 0 | estk = -140.46197042924 | ehbond = -38.6229519795955 | exstk = -23.6651018217634 | ecoaxstk = 0 | edh = 5.22706520154549 | epot = -192.819233652931 | etot = -147.311971305417
+15700  ekin = 22.2451895796037 |  erot = 24.2842281945874 | edyn = 46.529417774191 | ebond = 6.60214483211388 | eexcv = 0.0226996520419168 | estk = -141.50086784858 | ehbond = -39.8415710822183 | exstk = -24.5254119438246 | ecoaxstk = 0 | edh = 5.24009081274837 | epot = -194.002915577718 | etot = -147.473497803527
+15800  ekin = 22.8442611287855 |  erot = 23.0126601528655 | edyn = 45.856921281651 | ebond = 7.50467708750077 | eexcv = 0 | estk = -140.046726222962 | ehbond = -39.6042308477822 | exstk = -23.7512035835433 | ecoaxstk = 0 | edh = 5.21064473150344 | epot = -190.686838835284 | etot = -144.829917553633
+15900  ekin = 24.393069376652 |  erot = 23.4245493581565 | edyn = 47.8176187348084 | ebond = 7.80351594707406 | eexcv = 0 | estk = -140.909102711931 | ehbond = -39.5800363082773 | exstk = -25.3086829451851 | ecoaxstk = 0 | edh = 5.16728822906697 | epot = -192.827017789253 | etot = -145.009399054444
+16000  ekin = 23.8822396368481 |  erot = 20.9706535540448 | edyn = 44.8528931908929 | ebond = 7.6662071667358 | eexcv = 0 | estk = -137.212735551503 | ehbond = -41.0952763534529 | exstk = -24.2557319417486 | ecoaxstk = 0 | edh = 5.19032241118764 | epot = -189.707214268781 | etot = -144.854321077888
+16100  ekin = 21.190825103726 |  erot = 22.0087484303448 | edyn = 43.1995735340708 | ebond = 7.42229838178341 | eexcv = 0 | estk = -138.11468941784 | ehbond = -41.2878441583959 | exstk = -24.9453618587075 | ecoaxstk = 0 | edh = 5.17669639213681 | epot = -191.748900661023 | etot = -148.549327126953
+16200  ekin = 20.5566000229919 |  erot = 22.4182374841944 | edyn = 42.9748375071863 | ebond = 7.54959475122475 | eexcv = 0 | estk = -142.219942123837 | ehbond = -39.0260634432715 | exstk = -25.283862137697 | ecoaxstk = 0 | edh = 5.23709054094981 | epot = -193.743182412631 | etot = -150.768344905445
+16300  ekin = 23.6310211085612 |  erot = 21.0509027051159 | edyn = 44.6819238136771 | ebond = 5.42333651156887 | eexcv = 0 | estk = -140.814159757851 | ehbond = -43.5087369456753 | exstk = -23.1635857071158 | ecoaxstk = 0 | edh = 5.27183392093357 | epot = -196.79131197814 | etot = -152.109388164463
+16400  ekin = 19.5962042654779 |  erot = 23.1030783280396 | edyn = 42.6992825935175 | ebond = 6.82497880144298 | eexcv = 0 | estk = -139.560789165951 | ehbond = -40.980015790086 | exstk = -25.5011046625909 | ecoaxstk = 0 | edh = 5.23808314692743 | epot = -193.978847670258 | etot = -151.27956507674
+16500  ekin = 23.0175666084191 |  erot = 21.6403150903137 | edyn = 44.6578816987328 | ebond = 5.55274631124378 | eexcv = 0 | estk = -139.808210538591 | ehbond = -43.6894246007985 | exstk = -24.1892627465065 | ecoaxstk = 0 | edh = 5.28861605740636 | epot = -196.845535517246 | etot = -152.187653818513
+16600  ekin = 19.8774115237544 |  erot = 20.685770272849 | edyn = 40.5631817966034 | ebond = 7.0193374085745 | eexcv = 0 | estk = -138.574862673591 | ehbond = -39.8462300331832 | exstk = -24.1820799569816 | ecoaxstk = 0 | edh = 5.35258837219913 | epot = -190.231246882983 | etot = -149.668065086379
+16700  ekin = 21.5016208486107 |  erot = 20.4067497334088 | edyn = 41.9083705820195 | ebond = 7.74612393840712 | eexcv = 0.0273275895687101 | estk = -139.342216180595 | ehbond = -42.4643446770362 | exstk = -23.6745223382501 | ecoaxstk = 0 | edh = 5.35476268343245 | epot = -192.352868984473 | etot = -150.444498402453
+16800  ekin = 23.7647717879158 |  erot = 20.5408648687738 | edyn = 44.3056366566896 | ebond = 5.57361575387229 | eexcv = 0 | estk = -140.363386703541 | ehbond = -40.6888803302559 | exstk = -25.0383173578317 | ecoaxstk = 0 | edh = 5.22898364190485 | epot = -195.287984995852 | etot = -150.982348339162
+16900  ekin = 21.7972004484028 |  erot = 23.2686080043952 | edyn = 45.065808452798 | ebond = 7.7803638311575 | eexcv = 0 | estk = -141.564779845548 | ehbond = -38.6815133863766 | exstk = -25.5202748544754 | ecoaxstk = 0 | edh = 5.2640567767546 | epot = -192.722147478488 | etot = -147.65633902569
+17000  ekin = 19.5579715783829 |  erot = 22.5968426698123 | edyn = 42.1548142481952 | ebond = 7.3444387005545 | eexcv = 0 | estk = -139.357021759157 | ehbond = -40.6867261887909 | exstk = -24.5783725489583 | ecoaxstk = 0 | edh = 5.29846276688924 | epot = -191.979219029462 | etot = -149.824404781267
+17100  ekin = 22.0507386685016 |  erot = 23.1949094922413 | edyn = 45.2456481607429 | ebond = 7.15591818409373 | eexcv = 0.0344429773011983 | estk = -138.580842661948 | ehbond = -40.2823943881582 | exstk = -24.1062866662529 | ecoaxstk = 0 | edh = 5.32382406561358 | epot = -190.455338489351 | etot = -145.209690328608
+17200  ekin = 21.6640086842368 |  erot = 24.7061231143754 | edyn = 46.3701317986122 | ebond = 6.88914352458357 | eexcv = 0.000502492116614736 | estk = -139.846443710323 | ehbond = -39.853897579635 | exstk = -22.3242722943538 | ecoaxstk = 0 | edh = 5.40657524013631 | epot = -189.728392327475 | etot = -143.358260528863
+17300  ekin = 20.5399127670353 |  erot = 23.1464468585659 | edyn = 43.6863596256012 | ebond = 6.39413851338298 | eexcv = 0 | estk = -138.780868215244 | ehbond = -38.8101093578297 | exstk = -22.5382069245906 | ecoaxstk = 0 | edh = 5.37502120757056 | epot = -188.360024776711 | etot = -144.673665151109
+17400  ekin = 23.9548699960553 |  erot = 21.5260711811643 | edyn = 45.4809411772196 | ebond = 6.25605326968842 | eexcv = 0 | estk = -139.879580388986 | ehbond = -37.8548648300434 | exstk = -25.5060074223332 | ecoaxstk = 0 | edh = 5.39018301196336 | epot = -191.594216359711 | etot = -146.113275182491
+17500  ekin = 23.4087869767422 |  erot = 20.4781150069804 | edyn = 43.8869019837227 | ebond = 6.71764258286847 | eexcv = 0 | estk = -136.311329437848 | ehbond = -38.705607217475 | exstk = -23.7605049047561 | ecoaxstk = 0 | edh = 5.44201601892684 | epot = -186.617782958284 | etot = -142.730880974562
+17600  ekin = 21.1402685790122 |  erot = 23.2765788954255 | edyn = 44.4168474744376 | ebond = 6.58585057518238 | eexcv = 0 | estk = -137.486382151864 | ehbond = -37.9116791995446 | exstk = -23.9636511569408 | ecoaxstk = 0 | edh = 5.44624948363736 | epot = -187.32961244953 | etot = -142.912764975092
+17700  ekin = 22.2178354709948 |  erot = 22.5632180002258 | edyn = 44.7810534712206 | ebond = 4.57745222172961 | eexcv = 0 | estk = -140.122974504 | ehbond = -39.1802986809108 | exstk = -22.3104513267715 | ecoaxstk = 0 | edh = 5.379939285167 | epot = -191.656333004786 | etot = -146.875279533565
+17800  ekin = 20.0213664716484 |  erot = 21.1636750483345 | edyn = 41.1850415199829 | ebond = 6.68976666186247 | eexcv = 0 | estk = -138.818143976553 | ehbond = -38.5757403787069 | exstk = -23.2641104652821 | ecoaxstk = 0 | edh = 5.36203392745322 | epot = -188.606194231227 | etot = -147.421152711244
+17900  ekin = 23.8566256082547 |  erot = 20.3164154501812 | edyn = 44.1730410584359 | ebond = 8.15374857149601 | eexcv = 0 | estk = -141.845419213126 | ehbond = -39.4105856643221 | exstk = -22.2554270618816 | ecoaxstk = 0 | edh = 5.41074638052606 | epot = -189.946936987307 | etot = -145.773895928871
+18000  ekin = 21.354313293158 |  erot = 24.9132142612612 | edyn = 46.2675275544192 | ebond = 6.1683070360424 | eexcv = 0 | estk = -138.787139476957 | ehbond = -38.2291661909544 | exstk = -21.9515993281788 | ecoaxstk = 0 | edh = 5.38753492223815 | epot = -187.41206303781 | etot = -141.144535483391
+18100  ekin = 24.5220379210843 |  erot = 22.9172325566616 | edyn = 47.4392704777459 | ebond = 5.56835524091587 | eexcv = 0 | estk = -141.903587656275 | ehbond = -39.1379455993538 | exstk = -23.1989984302742 | ecoaxstk = 0 | edh = 5.42273989346088 | epot = -193.249436551526 | etot = -145.81016607378
+18200  ekin = 22.6629780237343 |  erot = 24.0380361694254 | edyn = 46.7010141931597 | ebond = 6.77932087344472 | eexcv = 0 | estk = -140.931055087036 | ehbond = -35.7806244454117 | exstk = -23.7586825672719 | ecoaxstk = 0 | edh = 5.4759901414284 | epot = -188.215051084846 | etot = -141.514036891686
+18300  ekin = 22.1505446219011 |  erot = 21.1316812417225 | edyn = 43.2822258636237 | ebond = 7.28517924486886 | eexcv = 0.0052894608164651 | estk = -143.06964689359 | ehbond = -38.9648812777263 | exstk = -21.8004020808198 | ecoaxstk = 0 | edh = 5.51792312781356 | epot = -191.026538418637 | etot = -147.744312555013
+18400  ekin = 21.228446736759 |  erot = 21.5153709592548 | edyn = 42.7438176960138 | ebond = 5.98511083346417 | eexcv = 0 | estk = -141.883189180717 | ehbond = -35.7766057395107 | exstk = -23.0641733196257 | ecoaxstk = 0 | edh = 5.58722444139114 | epot = -189.151632964998 | etot = -146.407815268984
+18500  ekin = 20.2717286992874 |  erot = 19.7026238073671 | edyn = 39.9743525066545 | ebond = 7.22232104807952 | eexcv = 0 | estk = -141.605581152141 | ehbond = -38.8288111232518 | exstk = -22.7833333275901 | ecoaxstk = 0 | edh = 5.68266246769797 | epot = -190.312742087205 | etot = -150.338389580551
+18600  ekin = 23.3975231720149 |  erot = 21.9585596030134 | edyn = 45.3560827750283 | ebond = 5.9611730187104 | eexcv = 0 | estk = -141.976663396935 | ehbond = -38.1722424842735 | exstk = -22.1360129968939 | ecoaxstk = 0 | edh = 5.72729187902733 | epot = -190.596453980365 | etot = -145.240371205337
+18700  ekin = 22.9596651539811 |  erot = 22.6710237677827 | edyn = 45.6306889217638 | ebond = 8.01599743945162 | eexcv = 0 | estk = -138.90607331215 | ehbond = -40.5126531521594 | exstk = -22.2913216228322 | ecoaxstk = 0 | edh = 5.6538355811218 | epot = -188.040215066568 | etot = -142.409526144804
+18800  ekin = 24.6089494580141 |  erot = 23.0556939703941 | edyn = 47.6646434284083 | ebond = 6.77096159084475 | eexcv = 0.333309481018553 | estk = -139.548242476554 | ehbond = -39.3178296129422 | exstk = -22.3394427416774 | ecoaxstk = 0 | edh = 5.66951096496213 | epot = -188.431732794348 | etot = -140.76708936594
+18900  ekin = 22.8865616982632 |  erot = 22.6540900720856 | edyn = 45.5406517703488 | ebond = 8.01835829799445 | eexcv = 0 | estk = -139.361882869096 | ehbond = -38.8471180017222 | exstk = -21.8282574306318 | ecoaxstk = 0 | edh = 5.7480311838802 | epot = -186.270868819576 | etot = -140.730217049227
+19000  ekin = 22.9196549516185 |  erot = 23.7208225658324 | edyn = 46.640477517451 | ebond = 7.16689250979416 | eexcv = 0 | estk = -138.716652680675 | ehbond = -38.2432313463397 | exstk = -22.4029933403615 | ecoaxstk = 0 | edh = 5.75093838206959 | epot = -186.445046475512 | etot = -139.804568958061
+19100  ekin = 23.6585165634791 |  erot = 24.1825238744779 | edyn = 47.841040437957 | ebond = 7.79443548721955 | eexcv = 0 | estk = -137.90289812627 | ehbond = -42.565228481465 | exstk = -22.9342478706188 | ecoaxstk = 0 | edh = 5.66138075613533 | epot = -189.946558234999 | etot = -142.105517797042
+19200  ekin = 24.8618456252112 |  erot = 22.3649498579728 | edyn = 47.226795483184 | ebond = 7.77299256290521 | eexcv = 0 | estk = -139.73931739189 | ehbond = -42.6924443093891 | exstk = -23.1740474899908 | ecoaxstk = 0 | edh = 5.596202717874 | epot = -192.236613910491 | etot = -145.009818427307
+19300  ekin = 22.8551242907016 |  erot = 21.798171863658 | edyn = 44.6532961543596 | ebond = 6.50533145443805 | eexcv = 0 | estk = -137.871796429025 | ehbond = -42.6131406658657 | exstk = -23.1595951223121 | ecoaxstk = 0 | edh = 5.56749357647553 | epot = -191.57170718629 | etot = -146.91841103193
+19400  ekin = 23.8361612392784 |  erot = 22.6262342071724 | edyn = 46.4623954464508 | ebond = 7.90747541948942 | eexcv = 0 | estk = -140.664484159777 | ehbond = -43.0404581009534 | exstk = -23.955532627474 | ecoaxstk = 0 | edh = 5.42778731907796 | epot = -194.325212149637 | etot = -147.862816703186
+19500  ekin = 21.917546625068 |  erot = 23.93439181793 | edyn = 45.8519384429981 | ebond = 7.4265962512107 | eexcv = 0 | estk = -141.666438081281 | ehbond = -41.8708774954696 | exstk = -22.5869342270218 | ecoaxstk = 0 | edh = 5.39102989243697 | epot = -193.306623660125 | etot = -147.454685217127
+19600  ekin = 18.7393203826841 |  erot = 22.8177537175175 | edyn = 41.5570741002016 | ebond = 6.36043575915839 | eexcv = 0 | estk = -137.933333642466 | ehbond = -40.7464061520254 | exstk = -26.0500168987102 | ecoaxstk = 0 | edh = 5.37458152864144 | epot = -192.994739405402 | etot = -151.4376653052
+19700  ekin = 21.1651755609385 |  erot = 20.5684826918296 | edyn = 41.7336582527681 | ebond = 8.32167207054003 | eexcv = 0 | estk = -136.679854564749 | ehbond = -43.7228954559825 | exstk = -25.0866772466291 | ecoaxstk = 0 | edh = 5.35940019914594 | epot = -191.808354997675 | etot = -150.074696744907
+19800  ekin = 22.3126191596855 |  erot = 20.2681669180805 | edyn = 42.580786077766 | ebond = 6.76687879645732 | eexcv = 0.0387279518196108 | estk = -141.388640446092 | ehbond = -42.9878419866 | exstk = -24.6873070228997 | ecoaxstk = 0 | edh = 5.3526090443354 | epot = -196.90557366298 | etot = -154.324787585214
+19900  ekin = 21.7925763251934 |  erot = 22.3431488174024 | edyn = 44.1357251425958 | ebond = 5.68818765444354 | eexcv = 0 | estk = -139.85660498545 | ehbond = -45.0471245533476 | exstk = -24.7258464900505 | ecoaxstk = 0 | edh = 5.40084547515444 | epot = -198.54054289925 | etot = -154.404817756654
+20000  ekin = 20.2635452214518 |  erot = 23.9001845876207 | edyn = 44.1637298090725 | ebond = 7.42834098207862 | eexcv = 0 | estk = -136.866682399742 | ehbond = -44.0738519082585 | exstk = -24.7709082462606 | ecoaxstk = 0 | edh = 5.36636259697751 | epot = -192.916738975205 | etot = -148.753009166133
+20100  ekin = 25.3901728599358 |  erot = 20.8796553381638 | edyn = 46.2698281980997 | ebond = 6.44857764895618 | eexcv = 0 | estk = -137.802560506665 | ehbond = -43.9503602136144 | exstk = -24.0970896668837 | ecoaxstk = 0 | edh = 5.33601256665583 | epot = -194.065420171551 | etot = -147.795591973451
+20200  ekin = 24.3260176328503 |  erot = 21.0370652302838 | edyn = 45.363082863134 | ebond = 6.53735509442403 | eexcv = 0.0905297860308142 | estk = -138.556757623817 | ehbond = -43.1872670000057 | exstk = -23.6025309841482 | ecoaxstk = 0 | edh = 5.35200408420971 | epot = -193.366666643306 | etot = -148.003583780172
+20300  ekin = 21.9101990040033 |  erot = 21.3770522576837 | edyn = 43.2872512616871 | ebond = 6.88434369612438 | eexcv = 0 | estk = -139.117172162959 | ehbond = -40.7339028221089 | exstk = -23.5119195696443 | ecoaxstk = 0 | edh = 5.29444872205254 | epot = -191.184202136535 | etot = -147.896950874848
+20400  ekin = 25.3811664681499 |  erot = 23.3501386165524 | edyn = 48.7313050847023 | ebond = 7.01640209208574 | eexcv = 0 | estk = -141.282170707136 | ehbond = -41.8203181132644 | exstk = -22.367185793336 | ecoaxstk = 0 | edh = 5.30514637607186 | epot = -193.148126145579 | etot = -144.416821060877
+20500  ekin = 20.5003891654476 |  erot = 21.6940217417947 | edyn = 42.1944109072423 | ebond = 6.85912516567392 | eexcv = 0 | estk = -138.210581489368 | ehbond = -42.8184932366041 | exstk = -23.925914851115 | ecoaxstk = 0 | edh = 5.16736428040324 | epot = -192.92850013101 | etot = -150.734089223768
+20600  ekin = 20.5300553809682 |  erot = 21.7331362581212 | edyn = 42.2631916390894 | ebond = 6.7820860329058 | eexcv = 0 | estk = -138.426514398453 | ehbond = -42.9946605104336 | exstk = -23.7363649068691 | ecoaxstk = 0 | edh = 5.09175372998559 | epot = -193.283700052864 | etot = -151.020508413774
+20700  ekin = 19.7656496226363 |  erot = 22.7581616926185 | edyn = 42.5238113152548 | ebond = 7.20767033346935 | eexcv = 0.072707497746841 | estk = -138.746930382617 | ehbond = -43.5002670622519 | exstk = -25.0452478547943 | ecoaxstk = 0 | edh = 5.08673946107224 | epot = -194.925328007375 | etot = -152.40151669212
+20800  ekin = 23.1720272057749 |  erot = 21.8643036390317 | edyn = 45.0363308448066 | ebond = 6.60205503513655 | eexcv = 0 | estk = -136.356764703959 | ehbond = -41.7856945812894 | exstk = -25.1679462791619 | ecoaxstk = 0 | edh = 5.12484524943741 | epot = -191.583505279836 | etot = -146.547174435029
+20900  ekin = 22.0876040418896 |  erot = 22.8123612057533 | edyn = 44.8999652476429 | ebond = 6.16537367743713 | eexcv = 0 | estk = -139.224101152467 | ehbond = -44.8024704471501 | exstk = -24.0328262693994 | ecoaxstk = 0 | edh = 5.14735753175848 | epot = -196.746666659821 | etot = -151.846701412178
+21000  ekin = 21.4701818205848 |  erot = 22.8060225208017 | edyn = 44.2762043413865 | ebond = 6.32434239661802 | eexcv = 0 | estk = -139.528710406525 | ehbond = -40.885540539618 | exstk = -23.2089310594741 | ecoaxstk = 0 | edh = 5.25853581262154 | epot = -192.040303796378 | etot = -147.764099454991
+21100  ekin = 21.7666787855239 |  erot = 24.5621880659306 | edyn = 46.3288668514545 | ebond = 8.13063401770504 | eexcv = 0 | estk = -134.69340114959 | ehbond = -43.3925737293821 | exstk = -22.7539390819263 | ecoaxstk = 0 | edh = 5.28972753671734 | epot = -187.419552406477 | etot = -141.090685555022
+21200  ekin = 24.5590497185463 |  erot = 23.4861251381882 | edyn = 48.0451748567345 | ebond = 5.9640538775915 | eexcv = 0 | estk = -137.077019325472 | ehbond = -43.0829673442285 | exstk = -23.1633718577071 | ecoaxstk = 0 | edh = 5.2747745392643 | epot = -192.084530110552 | etot = -144.039355253817
+21300  ekin = 25.7083776881689 |  erot = 20.7901215097221 | edyn = 46.498499197891 | ebond = 6.55474653318959 | eexcv = 0 | estk = -137.923884962861 | ehbond = -43.9611293031765 | exstk = -23.5553724827355 | ecoaxstk = 0 | edh = 5.37272464685331 | epot = -193.51291556873 | etot = -147.014416370839
+21400  ekin = 23.2925131639324 |  erot = 23.0797540811416 | edyn = 46.372267245074 | ebond = 6.33999950022323 | eexcv = 0 | estk = -135.871751735794 | ehbond = -41.7837305965692 | exstk = -23.2082895381686 | ecoaxstk = 0 | edh = 5.37227654714555 | epot = -189.151495823163 | etot = -142.779228578089
+21500  ekin = 21.0893776022317 |  erot = 28.0774759397837 | edyn = 49.1668535420155 | ebond = 5.25323234973077 | eexcv = 0 | estk = -136.459731436611 | ehbond = -42.3614946528306 | exstk = -23.7932727310907 | ecoaxstk = 0 | edh = 5.37744779532399 | epot = -191.983818675477 | etot = -142.816965133462
+21600  ekin = 22.1509776761503 |  erot = 21.4772591864619 | edyn = 43.6282368626122 | ebond = 7.39651504084313 | eexcv = 0 | estk = -137.377973728932 | ehbond = -43.1443068937661 | exstk = -23.4664630565769 | ecoaxstk = 0 | edh = 5.30766629763763 | epot = -191.284562340794 | etot = -147.656325478182
+21700  ekin = 20.215691544176 |  erot = 22.7140060681717 | edyn = 42.9296976123477 | ebond = 6.0970233352289 | eexcv = 0 | estk = -137.970666462754 | ehbond = -40.6549077017462 | exstk = -22.9782615791624 | ecoaxstk = 0 | edh = 5.23356179587592 | epot = -190.273250612558 | etot = -147.34355300021
+21800  ekin = 20.674068572946 |  erot = 23.6621048250839 | edyn = 44.3361733980299 | ebond = 7.03320318951456 | eexcv = 0 | estk = -135.164569856311 | ehbond = -43.4937280352541 | exstk = -22.1942750012868 | ecoaxstk = 0 | edh = 5.19349756566592 | epot = -188.625872137671 | etot = -144.289698739641
+21900  ekin = 21.9934564299986 |  erot = 24.9423699548696 | edyn = 46.9358263848682 | ebond = 7.05636362571966 | eexcv = 0 | estk = -137.967716921453 | ehbond = -41.0013129091234 | exstk = -23.634803286059 | ecoaxstk = 0 | edh = 5.27612608386132 | epot = -190.271343407054 | etot = -143.335517022186
+22000  ekin = 24.095316905354 |  erot = 23.9731914084369 | edyn = 48.0685083137909 | ebond = 6.66483871267852 | eexcv = 0 | estk = -138.349068361876 | ehbond = -45.0969179718571 | exstk = -22.2432395722461 | ecoaxstk = 0 | edh = 5.39147652373125 | epot = -193.63291066957 | etot = -145.564402355779
+22100  ekin = 22.751053250242 |  erot = 24.5096030860288 | edyn = 47.2606563362708 | ebond = 9.32885789505535 | eexcv = 0 | estk = -139.150958537491 | ehbond = -44.3857973433391 | exstk = -22.9084508181068 | ecoaxstk = 0 | edh = 5.26069131141016 | epot = -191.855657492471 | etot = -144.595001156201
+22200  ekin = 22.3928441508711 |  erot = 22.0972679688699 | edyn = 44.490112119741 | ebond = 6.63841043131162 | eexcv = 0 | estk = -138.233840011576 | ehbond = -41.1625138156907 | exstk = -25.0381981383242 | ecoaxstk = 0 | edh = 5.25029542975659 | epot = -192.545846104522 | etot = -148.055733984781
+22300  ekin = 24.3348530714368 |  erot = 24.0765385788925 | edyn = 48.4113916503293 | ebond = 5.87950416428809 | eexcv = 0 | estk = -136.989815584305 | ehbond = -40.6885464343895 | exstk = -24.3791848720751 | ecoaxstk = 0 | edh = 5.25389035298133 | epot = -190.9241523735 | etot = -142.51276072317
+22400  ekin = 23.6432250695583 |  erot = 25.0297407410869 | edyn = 48.6729658106452 | ebond = 7.09228135812775 | eexcv = 0 | estk = -138.69560487038 | ehbond = -42.9554496894374 | exstk = -24.4703988808257 | ecoaxstk = 0 | edh = 5.30411257445944 | epot = -193.725059508056 | etot = -145.052093697411
+22500  ekin = 18.7029762226137 |  erot = 22.9776628367599 | edyn = 41.6806390593736 | ebond = 6.28889668513056 | eexcv = 0 | estk = -136.815340164511 | ehbond = -44.2238911091617 | exstk = -23.2220201567685 | ecoaxstk = 0 | edh = 5.27914189247314 | epot = -192.693212852837 | etot = -151.012573793463
+22600  ekin = 19.0901208787206 |  erot = 22.319485433029 | edyn = 41.4096063117496 | ebond = 6.83687728633535 | eexcv = 0 | estk = -136.48644157075 | ehbond = -44.4399312199016 | exstk = -23.2369289895999 | ecoaxstk = 0 | edh = 5.24257056768034 | epot = -192.083853926235 | etot = -150.674247614486
+22700  ekin = 23.2902168147765 |  erot = 22.0353803274969 | edyn = 45.3255971422734 | ebond = 7.35803803242429 | eexcv = 0 | estk = -139.43385463928 | ehbond = -43.9622003777478 | exstk = -24.4976375356543 | ecoaxstk = 0 | edh = 5.14552441997267 | epot = -195.390130100285 | etot = -150.064532958012
+22800  ekin = 21.5754386477492 |  erot = 20.4230928171875 | edyn = 41.9985314649367 | ebond = 7.31865886024305 | eexcv = 0 | estk = -137.300264880584 | ehbond = -45.1575309189314 | exstk = -23.9491724052779 | ecoaxstk = 0 | edh = 5.20545117757367 | epot = -193.882858166976 | etot = -151.884326702039
+22900  ekin = 21.3340974374902 |  erot = 22.6689149529158 | edyn = 44.003012390406 | ebond = 7.18706019006957 | eexcv = 0 | estk = -137.110180070278 | ehbond = -43.5997720327778 | exstk = -24.122779747063 | ecoaxstk = 0 | edh = 5.15486263583301 | epot = -192.490809024216 | etot = -148.48779663381
+23000  ekin = 22.6256312787886 |  erot = 23.4620594199045 | edyn = 46.0876906986931 | ebond = 6.60572849363537 | eexcv = 0 | estk = -137.391789806555 | ehbond = -46.4290967747432 | exstk = -24.6619542061193 | ecoaxstk = 0 | edh = 5.13972212359801 | epot = -196.737390170184 | etot = -150.649699471491
+23100  ekin = 24.1646187669381 |  erot = 21.8364230348252 | edyn = 46.0010418017633 | ebond = 5.99108462288385 | eexcv = 0 | estk = -142.947343352192 | ehbond = -42.9742487263787 | exstk = -23.7023798743346 | ecoaxstk = 0 | edh = 5.15386890501326 | epot = -198.479018425008 | etot = -152.477976623244
+23200  ekin = 20.1589138306311 |  erot = 22.7017461275495 | edyn = 42.8606599581805 | ebond = 7.03789750753079 | eexcv = 0.0257435790222975 | estk = -139.138517567278 | ehbond = -41.0638363445628 | exstk = -23.7711744520315 | ecoaxstk = 0 | edh = 5.17591926948236 | epot = -191.733968007837 | etot = -148.873308049657
+23300  ekin = 22.5871012739485 |  erot = 22.4390122928133 | edyn = 45.0261135667617 | ebond = 6.85743638775012 | eexcv = 0 | estk = -139.078021954038 | ehbond = -41.4272738650131 | exstk = -24.8471535889333 | ecoaxstk = 0 | edh = 5.1465492407716 | epot = -193.348463779463 | etot = -148.322350212701
+23400  ekin = 19.7955359099788 |  erot = 23.0561902848618 | edyn = 42.8517261948406 | ebond = 6.40960791554104 | eexcv = 0 | estk = -135.612279717899 | ehbond = -42.2202210664261 | exstk = -24.8741724236734 | ecoaxstk = 0 | edh = 5.17491975267973 | epot = -191.122145539778 | etot = -148.270419344937
+23500  ekin = 23.8860284373292 |  erot = 20.9284493456527 | edyn = 44.8144777829819 | ebond = 7.93129040513074 | eexcv = 0 | estk = -137.636697648893 | ehbond = -40.5394460066519 | exstk = -24.255693733302 | ecoaxstk = 0 | edh = 5.1905819272024 | epot = -189.309965056514 | etot = -144.495487273532
+23600  ekin = 23.2675999045213 |  erot = 20.8153806167812 | edyn = 44.0829805213025 | ebond = 7.57282077696723 | eexcv = 0 | estk = -135.061536436084 | ehbond = -40.0065641370187 | exstk = -26.7917150608067 | ecoaxstk = 0 | edh = 5.180280477319 | epot = -189.106714379623 | etot = -145.023733858321
+23700  ekin = 23.5978181290453 |  erot = 23.9385582098917 | edyn = 47.536376338937 | ebond = 5.7519456604127 | eexcv = 0 | estk = -135.204240426556 | ehbond = -42.7621754885264 | exstk = -23.2517395250531 | ecoaxstk = 0 | edh = 5.23047716011493 | epot = -190.235732619607 | etot = -142.69935628067
+23800  ekin = 22.4814025072995 |  erot = 20.1978494674237 | edyn = 42.6792519747232 | ebond = 5.93520049099068 | eexcv = 0 | estk = -136.309918447845 | ehbond = -42.2384790101508 | exstk = -24.0913915375642 | ecoaxstk = 0 | edh = 5.32337541409476 | epot = -191.381213090475 | etot = -148.701961115752
+23900  ekin = 23.1287672010336 |  erot = 21.2302090558566 | edyn = 44.3589762568902 | ebond = 6.68706198693475 | eexcv = 0 | estk = -137.31229777789 | ehbond = -41.9062405544749 | exstk = -26.383612789173 | ecoaxstk = 0 | edh = 5.33635980130883 | epot = -193.578729333294 | etot = -149.219753076404
+24000  ekin = 24.3692283042072 |  erot = 23.3504189916705 | edyn = 47.7196472958777 | ebond = 7.62633317601116 | eexcv = 0 | estk = -139.742299148906 | ehbond = -42.8940310674507 | exstk = -23.4107812661532 | ecoaxstk = 0 | edh = 5.36798101332217 | epot = -193.052797293176 | etot = -145.333149997298
+24100  ekin = 22.9192447193281 |  erot = 24.3111543582094 | edyn = 47.2303990775375 | ebond = 7.89032056421974 | eexcv = 0 | estk = -139.054662402116 | ehbond = -44.3668274499657 | exstk = -23.4884970103767 | ecoaxstk = 0 | edh = 5.38623186772807 | epot = -193.63343443051 | etot = -146.403035352973
+24200  ekin = 23.3964451311744 |  erot = 23.658634004815 | edyn = 47.0550791359894 | ebond = 6.91218403744667 | eexcv = 0 | estk = -139.27595183386 | ehbond = -42.8043376850945 | exstk = -24.1238814672309 | ecoaxstk = 0 | edh = 5.3950918974684 | epot = -193.89689505127 | etot = -146.841815915281
+24300  ekin = 23.3294624578667 |  erot = 23.6453418404296 | edyn = 46.9748042982964 | ebond = 6.49510305403907 | eexcv = 0.176029555182224 | estk = -140.024889473566 | ehbond = -42.9629104160202 | exstk = -23.6182340657039 | ecoaxstk = 0 | edh = 5.34435434796385 | epot = -194.590546998105 | etot = -147.615742699809
+24400  ekin = 24.7078386673012 |  erot = 20.8612302609955 | edyn = 45.5690689282966 | ebond = 7.72581223481926 | eexcv = 0 | estk = -139.692773823775 | ehbond = -42.3865187732987 | exstk = -24.7809923312787 | ecoaxstk = 0 | edh = 5.29260019066884 | epot = -193.841872502864 | etot = -148.272803574567
+24500  ekin = 23.0287803908823 |  erot = 22.4298593350292 | edyn = 45.4586397259116 | ebond = 5.97369048781664 | eexcv = 0 | estk = -136.604619298877 | ehbond = -43.5636517871955 | exstk = -25.7834687010825 | ecoaxstk = 0 | edh = 5.20454429138008 | epot = -194.773505007958 | etot = -149.314865282046
+24600  ekin = 21.3109190669174 |  erot = 22.7530438803204 | edyn = 44.0639629472378 | ebond = 6.86766997984537 | eexcv = 0 | estk = -136.841198213611 | ehbond = -45.8625305193319 | exstk = -23.7535657306655 | ecoaxstk = 0 | edh = 5.21493821243838 | epot = -194.374686271325 | etot = -150.310723324087
+24700  ekin = 24.3521593709816 |  erot = 20.3897906653155 | edyn = 44.7419500362971 | ebond = 7.83554594667701 | eexcv = 0 | estk = -136.415139321348 | ehbond = -41.9217884644037 | exstk = -25.0940841634566 | ecoaxstk = 0 | edh = 5.12304801821265 | epot = -190.472417984318 | etot = -145.730467948021
+24800  ekin = 22.8981504350433 |  erot = 22.4664645005623 | edyn = 45.3646149356056 | ebond = 7.13254334292144 | eexcv = 0.0318517115616819 | estk = -137.301549579542 | ehbond = -40.0849467491132 | exstk = -23.7626738816533 | ecoaxstk = 0 | edh = 5.11935929546014 | epot = -188.865415860365 | etot = -143.50080092476
+24900  ekin = 24.9417095308442 |  erot = 20.3663224347377 | edyn = 45.3080319655819 | ebond = 8.448423318804 | eexcv = 0 | estk = -137.95324736395 | ehbond = -40.0002883701599 | exstk = -24.0406299532061 | ecoaxstk = 0 | edh = 5.22673632965476 | epot = -188.319006038857 | etot = -143.010974073275
+25000  ekin = 21.2987718529892 |  erot = 23.3740268335924 | edyn = 44.6727986865816 | ebond = 6.46960107562574 | eexcv = 0 | estk = -137.061137917169 | ehbond = -42.7298338568836 | exstk = -23.176537506872 | ecoaxstk = 0 | edh = 5.23006642217172 | epot = -191.267841783128 | etot = -146.595043096546
+25100  ekin = 22.2028166412429 |  erot = 23.1520184960218 | edyn = 45.3548351372647 | ebond = 6.43437019892747 | eexcv = 0 | estk = -136.201313333171 | ehbond = -41.8372454047801 | exstk = -25.9281612651829 | ecoaxstk = 0 | edh = 5.12146640916689 | epot = -192.410883395039 | etot = -147.056048257775
+25200  ekin = 23.2600018972465 |  erot = 21.4680033759552 | edyn = 44.7280052732017 | ebond = 6.50552216870319 | eexcv = 0 | estk = -137.723198678059 | ehbond = -43.3450420709587 | exstk = -24.0802770744654 | ecoaxstk = 0 | edh = 5.22183454783156 | epot = -193.421161106948 | etot = -148.693155833746
+25300  ekin = 22.7246784727376 |  erot = 24.3459171342224 | edyn = 47.07059560696 | ebond = 7.56070643878386 | eexcv = 0 | estk = -137.65625500113 | ehbond = -43.3990400220936 | exstk = -24.3990492534752 | ecoaxstk = 0 | edh = 5.25313787510877 | epot = -192.640499962807 | etot = -145.569904355847
+25400  ekin = 22.8633049503358 |  erot = 23.6385472998517 | edyn = 46.5018522501875 | ebond = 7.77560059680667 | eexcv = 0 | estk = -138.789665827748 | ehbond = -45.1309356001287 | exstk = -24.2764432112141 | ecoaxstk = 0 | edh = 5.25850841840386 | epot = -195.16293562388 | etot = -148.661083373692
+25500  ekin = 22.5824406553957 |  erot = 22.608928900695 | edyn = 45.1913695560907 | ebond = 9.30665448877212 | eexcv = 0 | estk = -139.875021201874 | ehbond = -47.8967714829363 | exstk = -24.0554367265063 | ecoaxstk = 0 | edh = 5.2417515843725 | epot = -197.278823338172 | etot = -152.087453782081
+25600  ekin = 21.1627679519849 |  erot = 21.9095138720565 | edyn = 43.0722818240413 | ebond = 7.23916827779543 | eexcv = 0 | estk = -140.460735441469 | ehbond = -45.1949307658217 | exstk = -25.7332621352466 | ecoaxstk = 0 | edh = 5.26942824549731 | epot = -198.880331819244 | etot = -155.808049995203
+25700  ekin = 23.9097740479708 |  erot = 20.3082489793892 | edyn = 44.2180230273601 | ebond = 5.94961234140787 | eexcv = 0.0124189599766144 | estk = -139.621176201376 | ehbond = -47.0177440904795 | exstk = -24.6659172374771 | ecoaxstk = 0 | edh = 5.2666813566484 | epot = -200.0761248713 | etot = -155.85810184394
+25800  ekin = 22.0230553610021 |  erot = 22.4833371762229 | edyn = 44.5063925372251 | ebond = 7.7332352943312 | eexcv = 0 | estk = -137.381322661245 | ehbond = -45.0522855910343 | exstk = -23.8071636579166 | ecoaxstk = 0 | edh = 5.20488687233253 | epot = -193.302649743532 | etot = -148.796257206307
+25900  ekin = 25.1702386640948 |  erot = 22.2156594440495 | edyn = 47.3858981081443 | ebond = 6.23145566327151 | eexcv = 0 | estk = -139.636511411623 | ehbond = -45.536417456042 | exstk = -23.6812939593649 | ecoaxstk = 0 | edh = 5.34422409837114 | epot = -197.278543065387 | etot = -149.892644957243
+26000  ekin = 23.1673124445958 |  erot = 23.3509926001021 | edyn = 46.5183050446979 | ebond = 6.09236744738061 | eexcv = 0 | estk = -136.261038220969 | ehbond = -45.8878644448725 | exstk = -23.027546206933 | ecoaxstk = 0 | edh = 5.29339514453798 | epot = -193.790686280856 | etot = -147.272381236158
+26100  ekin = 25.3331537863928 |  erot = 21.1725369242932 | edyn = 46.505690710686 | ebond = 7.11262740528949 | eexcv = 0 | estk = -140.579892087014 | ehbond = -45.198565031464 | exstk = -23.3360119475571 | ecoaxstk = 0 | edh = 5.28952073375192 | epot = -196.712320926994 | etot = -150.206630216308
+26200  ekin = 25.0687466745941 |  erot = 22.6017756931303 | edyn = 47.6705223677245 | ebond = 6.97385646577876 | eexcv = 0 | estk = -138.665216360844 | ehbond = -46.0334120298797 | exstk = -24.6198157712891 | ecoaxstk = 0 | edh = 5.19732552165925 | epot = -197.147262174575 | etot = -149.476739806851
+26300  ekin = 21.1233049891039 |  erot = 20.6440554200052 | edyn = 41.7673604091091 | ebond = 6.98333301400724 | eexcv = 0 | estk = -138.232368007944 | ehbond = -44.6203352544073 | exstk = -24.2809811596929 | ecoaxstk = 0 | edh = 5.1435216287356 | epot = -195.006829779302 | etot = -153.239469370192
+26400  ekin = 21.2207671866319 |  erot = 22.2650556324476 | edyn = 43.4858228190795 | ebond = 7.29822735933485 | eexcv = 0 | estk = -140.016064304973 | ehbond = -46.2017771840045 | exstk = -25.4775278737797 | ecoaxstk = 0 | edh = 5.13435535520912 | epot = -199.262786648213 | etot = -155.776963829134
+26500  ekin = 21.490211804899 |  erot = 21.2950217649231 | edyn = 42.7852335698221 | ebond = 6.89453322458307 | eexcv = 0.0446141783548236 | estk = -137.522240873587 | ehbond = -46.6970805427058 | exstk = -23.7757433468447 | ecoaxstk = 0 | edh = 5.16251192273375 | epot = -195.893405437466 | etot = -153.108171867644
+26600  ekin = 23.8020560216116 |  erot = 22.8025479784059 | edyn = 46.6046040000175 | ebond = 5.89029400725023 | eexcv = 0 | estk = -138.991036533706 | ehbond = -48.6629664912334 | exstk = -23.6449663341907 | ecoaxstk = 0 | edh = 5.19665166174695 | epot = -200.212023690133 | etot = -153.607419690116
+26700  ekin = 21.0833531097779 |  erot = 23.5008726473434 | edyn = 44.5842257571212 | ebond = 6.84512704199961 | eexcv = 0.00010424884398304 | estk = -136.637051590677 | ehbond = -45.4537890347557 | exstk = -23.6858972625062 | ecoaxstk = 0 | edh = 5.19896567628546 | epot = -193.73254092081 | etot = -149.148315163688
+26800  ekin = 20.2514643743201 |  erot = 21.6500865294002 | edyn = 41.9015509037202 | ebond = 6.92129348703126 | eexcv = 0.0419390010733614 | estk = -134.887258261059 | ehbond = -46.6042192208206 | exstk = -22.0719098798122 | ecoaxstk = 0 | edh = 5.2576711069394 | epot = -191.342483766648 | etot = -149.440932862927
+26900  ekin = 22.3493160256069 |  erot = 22.6701285925888 | edyn = 45.0194446181957 | ebond = 6.45135174383319 | eexcv = 0 | estk = -139.793729620573 | ehbond = -46.6330701601438 | exstk = -23.5125508775214 | ecoaxstk = 0 | edh = 5.18192806588832 | epot = -198.306070848517 | etot = -153.286626230321
+27000  ekin = 20.8947328118608 |  erot = 21.0478047537493 | edyn = 41.9425375656102 | ebond = 6.76738515438236 | eexcv = 0 | estk = -138.496760010457 | ehbond = -42.9200257935602 | exstk = -25.9657034527465 | ecoaxstk = 0 | edh = 5.09897914239754 | epot = -195.516124959984 | etot = -153.573587394373
+27100  ekin = 20.5548712893445 |  erot = 20.8410000173232 | edyn = 41.3958713066678 | ebond = 7.18159068044817 | eexcv = 0 | estk = -138.104800318388 | ehbond = -46.0381608307007 | exstk = -23.925006922738 | ecoaxstk = 0 | edh = 5.08367778664375 | epot = -195.802699604735 | etot = -154.406828298067
+27200  ekin = 21.4414148905964 |  erot = 20.2490094096214 | edyn = 41.6904243002178 | ebond = 7.0024632085617 | eexcv = 0 | estk = -140.764499937634 | ehbond = -47.0483367632394 | exstk = -23.8254776392509 | ecoaxstk = 0 | edh = 5.17314724685494 | epot = -199.462703884707 | etot = -157.772279584489
+27300  ekin = 19.9429566658418 |  erot = 21.0226627724356 | edyn = 40.9656194382774 | ebond = 6.88344859446109 | eexcv = 0 | estk = -138.771677834777 | ehbond = -47.5493794942976 | exstk = -23.5020859036793 | ecoaxstk = 0 | edh = 5.18619958220456 | epot = -197.753495056088 | etot = -156.787875617811
+27400  ekin = 19.7615892548809 |  erot = 23.5691053019107 | edyn = 43.3306945567916 | ebond = 5.79077853429891 | eexcv = 0 | estk = -140.780320872762 | ehbond = -48.2093450466844 | exstk = -22.8504428216542 | ecoaxstk = 0 | edh = 5.24495862808067 | epot = -200.804371578721 | etot = -157.473677021929
+27500  ekin = 20.6016686396371 |  erot = 21.3434483780106 | edyn = 41.9451170176477 | ebond = 5.02465468273631 | eexcv = 0 | estk = -138.579082616127 | ehbond = -48.7749720355928 | exstk = -22.5649749969836 | ecoaxstk = 0 | edh = 5.23163653601264 | epot = -199.662738429954 | etot = -157.717621412306
+27600  ekin = 21.1741400846414 |  erot = 19.81066641511 | edyn = 40.9848064997514 | ebond = 5.2323655663396 | eexcv = 0 | estk = -138.750401860959 | ehbond = -47.5131657071075 | exstk = -24.3462255330436 | ecoaxstk = 0 | edh = 5.22876394721793 | epot = -200.148663587552 | etot = -159.163857087801
+27700  ekin = 20.7036703396899 |  erot = 22.0339948677643 | edyn = 42.7376652074543 | ebond = 5.75585771065661 | eexcv = 0 | estk = -136.672647260161 | ehbond = -47.9309357959289 | exstk = -24.0129036894382 | ecoaxstk = 0 | edh = 5.31825318433349 | epot = -197.542375850538 | etot = -154.804710643084
+27800  ekin = 21.5008711411968 |  erot = 22.1350908136328 | edyn = 43.6359619548296 | ebond = 7.47013461804269 | eexcv = 0.000300806362657665 | estk = -136.990900552078 | ehbond = -48.8866217510625 | exstk = -23.0715456931469 | ecoaxstk = 0 | edh = 5.31123707213765 | epot = -196.167395499744 | etot = -152.531433544914
+27900  ekin = 21.6914044857796 |  erot = 21.3114200039419 | edyn = 43.0028244897215 | ebond = 5.37040847163346 | eexcv = 0 | estk = -138.117763894728 | ehbond = -45.9625650394533 | exstk = -24.2389297332467 | ecoaxstk = 0 | edh = 5.21377694646352 | epot = -197.735073249331 | etot = -154.73224875961
+28000  ekin = 24.0006099635764 |  erot = 22.2648130338474 | edyn = 46.2654229974237 | ebond = 5.28943471028835 | eexcv = 0 | estk = -136.87297050339 | ehbond = -46.6741848205825 | exstk = -23.6285818874747 | ecoaxstk = 0 | edh = 5.236128879953 | epot = -196.650173621206 | etot = -150.384750623782
+28100  ekin = 24.0879737038209 |  erot = 23.3926291151681 | edyn = 47.480602818989 | ebond = 6.14969579119714 | eexcv = 0 | estk = -140.45737251803 | ehbond = -43.0544674802184 | exstk = -23.6178026441066 | ecoaxstk = 0 | edh = 5.29406933406167 | epot = -195.685877517096 | etot = -148.205274698107
+28200  ekin = 23.4253270274771 |  erot = 21.4000088849204 | edyn = 44.8253359123975 | ebond = 6.9039211238764 | eexcv = 0 | estk = -138.005864876312 | ehbond = -45.2569018162319 | exstk = -23.0151953871938 | ecoaxstk = 0 | edh = 5.31758969757058 | epot = -194.056451258291 | etot = -149.231115345893
+28300  ekin = 22.8345478398439 |  erot = 22.786008896875 | edyn = 45.620556736719 | ebond = 6.53589642770345 | eexcv = 0 | estk = -135.605146556216 | ehbond = -45.3557515158872 | exstk = -23.7219458155138 | ecoaxstk = 0 | edh = 5.28892405116611 | epot = -192.858023408747 | etot = -147.237466672028
+28400  ekin = 22.5224969178141 |  erot = 21.7513436347251 | edyn = 44.2738405525393 | ebond = 6.04977383192391 | eexcv = 0 | estk = -134.743145444395 | ehbond = -44.3888579233364 | exstk = -25.289641580719 | ecoaxstk = 0 | edh = 5.23260721041009 | epot = -193.139263906116 | etot = -148.865423353577
+28500  ekin = 22.6996543915208 |  erot = 23.6913431401713 | edyn = 46.3909975316921 | ebond = 6.88722833326133 | eexcv = 0.000587206214958724 | estk = -137.219079128442 | ehbond = -45.1901865175999 | exstk = -23.9420416067149 | ecoaxstk = 0 | edh = 5.26079941271932 | epot = -194.202692300561 | etot = -147.811694768869
+28600  ekin = 23.8673296119481 |  erot = 22.6782011988148 | edyn = 46.5455308107629 | ebond = 7.97244006569106 | eexcv = 0 | estk = -138.494434166721 | ehbond = -46.0188532532529 | exstk = -24.482257823475 | ecoaxstk = 0 | edh = 5.25552774313327 | epot = -195.767577434624 | etot = -149.222046623862
+28700  ekin = 21.8961374993268 |  erot = 22.5973876689562 | edyn = 44.493525168283 | ebond = 6.82068076282116 | eexcv = 0 | estk = -141.302794055787 | ehbond = -45.6227681204968 | exstk = -23.46146197317 | ecoaxstk = 0 | edh = 5.26337967104988 | epot = -198.302963715583 | etot = -153.8094385473
+28800  ekin = 20.7542862893697 |  erot = 20.203177861857 | edyn = 40.9574641512267 | ebond = 6.49759299295701 | eexcv = 0 | estk = -135.70026737615 | ehbond = -43.5326134334652 | exstk = -24.8386261269208 | ecoaxstk = 0 | edh = 5.23291857414298 | epot = -192.340995369436 | etot = -151.383531218209
+28900  ekin = 22.7480728355425 |  erot = 23.0011157046856 | edyn = 45.7491885402281 | ebond = 7.6240463346078 | eexcv = 0 | estk = -137.42680410659 | ehbond = -44.7044937122823 | exstk = -26.4666559308874 | ecoaxstk = 0 | edh = 5.21904634053723 | epot = -195.754861074615 | etot = -150.005672534387
+29000  ekin = 22.5029547057375 |  erot = 22.3179256215734 | edyn = 44.8208803273109 | ebond = 8.85545682155388 | eexcv = 0 | estk = -138.688055197662 | ehbond = -46.5966508715313 | exstk = -25.2166071434907 | ecoaxstk = 0 | edh = 5.23278291889465 | epot = -196.413073472235 | etot = -151.592193144924
+29100  ekin = 23.0587623871681 |  erot = 23.3923929483092 | edyn = 46.4511553354773 | ebond = 8.15882979544718 | eexcv = 0 | estk = -138.447095782954 | ehbond = -46.8725901678146 | exstk = -25.1341054290058 | ecoaxstk = 0 | edh = 5.21457664375768 | epot = -197.080384940569 | etot = -150.629229605092
+29200  ekin = 21.8998518597501 |  erot = 22.9037675832861 | edyn = 44.8036194430363 | ebond = 7.45869741078815 | eexcv = 0 | estk = -136.066800845243 | ehbond = -45.154025876268 | exstk = -24.0866648022169 | ecoaxstk = 0 | edh = 5.18235891593399 | epot = -192.666435197006 | etot = -147.86281575397
+29300  ekin = 21.8323904265922 |  erot = 23.0017506111576 | edyn = 44.8341410377498 | ebond = 5.34896496043787 | eexcv = 0 | estk = -135.935609243384 | ehbond = -46.2483784467087 | exstk = -24.6789199299924 | ecoaxstk = 0 | edh = 5.17319988184818 | epot = -196.340742777799 | etot = -151.506601740049
+29400  ekin = 24.4163600523151 |  erot = 21.8019367142907 | edyn = 46.2182967666058 | ebond = 7.96922293297265 | eexcv = 0 | estk = -138.472898455009 | ehbond = -43.5594212328468 | exstk = -26.4618546358344 | ecoaxstk = 0 | edh = 5.1783696124106 | epot = -195.346581778307 | etot = -149.128285011701
+29500  ekin = 23.9439623869959 |  erot = 22.8607948057927 | edyn = 46.8047571927886 | ebond = 8.59144220750361 | eexcv = 0 | estk = -136.783225924882 | ehbond = -46.9910774200776 | exstk = -24.7183399049737 | ecoaxstk = 0 | edh = 5.21800998493079 | epot = -194.683191057499 | etot = -147.87843386471
+29600  ekin = 23.244618293574 |  erot = 20.7599070815317 | edyn = 44.0045253751057 | ebond = 6.83409061338072 | eexcv = 0 | estk = -137.817785429099 | ehbond = -45.5612396094316 | exstk = -25.952340815496 | ecoaxstk = 0 | edh = 5.09624971795613 | epot = -197.40102552269 | etot = -153.396500147584
+29700  ekin = 23.6060700696283 |  erot = 21.9036233329576 | edyn = 45.5096934025859 | ebond = 6.64435966802834 | eexcv = 0 | estk = -141.427772027275 | ehbond = -44.5499929737784 | exstk = -23.1055888632537 | ecoaxstk = 0 | edh = 5.09983061179311 | epot = -197.339163584486 | etot = -151.8294701819
+29800  ekin = 20.7027373088593 |  erot = 20.5172638867318 | edyn = 41.2200011955911 | ebond = 5.50657608643057 | eexcv = 0 | estk = -135.81764772554 | ehbond = -47.0926718781026 | exstk = -23.5850012049 | ecoaxstk = 0 | edh = 5.09797440059916 | epot = -195.890770321513 | etot = -154.670769125922
+29900  ekin = 21.893926261691 |  erot = 23.4647056073116 | edyn = 45.3586318690026 | ebond = 6.4708253861892 | eexcv = 0 | estk = -140.244754650911 | ehbond = -45.0752057131062 | exstk = -24.2546133040049 | ecoaxstk = 0 | edh = 5.22516261220027 | epot = -197.878585669633 | etot = -152.51995380063
+30000  ekin = 21.7746961701883 |  erot = 21.2121242202617 | edyn = 42.98682039045 | ebond = 6.62089259773222 | eexcv = 0 | estk = -141.904952227342 | ehbond = -45.345493681084 | exstk = -23.5729715250936 | ecoaxstk = 0 | edh = 5.22838187383636 | epot = -198.974142961951 | etot = -155.987322571501
+30100  ekin = 19.8763784088853 |  erot = 24.4474849079356 | edyn = 44.3238633168209 | ebond = 6.05001357156144 | eexcv = 0.119351255132409 | estk = -138.39958101293 | ehbond = -45.2029869528903 | exstk = -23.1076135378807 | ecoaxstk = 0 | edh = 5.26259295580687 | epot = -195.2782237212 | etot = -150.954360404379
+30200  ekin = 21.6958924019673 |  erot = 23.2934066934594 | edyn = 44.9892990954266 | ebond = 7.488849819734 | eexcv = 0 | estk = -137.938989830772 | ehbond = -46.1888901537515 | exstk = -24.7016264664799 | ecoaxstk = 0 | edh = 5.29853308795892 | epot = -196.04212354331 | etot = -151.052824447884
+30300  ekin = 24.2045780995681 |  erot = 21.9107888027 | edyn = 46.1153669022681 | ebond = 7.65080858110488 | eexcv = 0 | estk = -141.842586594396 | ehbond = -45.8432131509039 | exstk = -23.827546688211 | ecoaxstk = 0 | edh = 5.34545307482501 | epot = -198.51708477758 | etot = -152.401717875312
+30400  ekin = 21.1426434403009 |  erot = 21.4219288807364 | edyn = 42.5645723210374 | ebond = 5.56247121067942 | eexcv = 0 | estk = -134.729487061673 | ehbond = -45.0279522708037 | exstk = -24.2195007852195 | ecoaxstk = 0 | edh = 5.27747207346221 | epot = -193.136996833554 | etot = -150.572424512517
+30500  ekin = 20.1469387450016 |  erot = 22.2623315020902 | edyn = 42.4092702470918 | ebond = 6.90802405991381 | eexcv = 0 | estk = -140.425565054501 | ehbond = -45.6170802079772 | exstk = -23.3102523660503 | ecoaxstk = 0 | edh = 5.19761698617782 | epot = -197.247256582437 | etot = -154.837986335345
+30600  ekin = 22.4139658377835 |  erot = 22.0092439681839 | edyn = 44.4232098059674 | ebond = 6.64753614252873 | eexcv = 0.077198198882132 | estk = -141.591231746405 | ehbond = -46.5801276557454 | exstk = -24.330142943572 | ecoaxstk = 0 | edh = 5.14547803733799 | epot = -200.631289966973 | etot = -156.208080161006
+30700  ekin = 19.9619211563816 |  erot = 20.7422598361203 | edyn = 40.7041809925019 | ebond = 8.14901218083667 | eexcv = 0 | estk = -138.054333382069 | ehbond = -47.7670192881616 | exstk = -24.483368160983 | ecoaxstk = 0 | edh = 5.21067080407117 | epot = -196.945037846305 | etot = -156.240856853804
+30800  ekin = 20.2380821941185 |  erot = 20.6613695972948 | edyn = 40.8994517914133 | ebond = 7.78804683895474 | eexcv = 0 | estk = -140.130670977047 | ehbond = -47.6895407281038 | exstk = -25.440985404912 | ecoaxstk = 0 | edh = 5.22066248126527 | epot = -200.252487789843 | etot = -159.353035998429
+30900  ekin = 22.3621250217648 |  erot = 22.9080753932141 | edyn = 45.2702004149789 | ebond = 6.99568782136647 | eexcv = 0 | estk = -142.520180502897 | ehbond = -47.2905311101629 | exstk = -23.1060404991793 | ecoaxstk = 0 | edh = 5.28531259835873 | epot = -200.635751692514 | etot = -155.365551277535
+31000  ekin = 19.4950132346191 |  erot = 19.9000020996654 | edyn = 39.3950153342845 | ebond = 8.24528039124884 | eexcv = 0 | estk = -139.473293139082 | ehbond = -46.0344078756528 | exstk = -24.8951548539205 | ecoaxstk = 0 | edh = 5.22386843163912 | epot = -196.933707045767 | etot = -157.538691711483
+31100  ekin = 18.516080084263 |  erot = 23.0059373985559 | edyn = 41.5220174828189 | ebond = 6.78012934192976 | eexcv = 0 | estk = -141.107425069612 | ehbond = -44.8132001596346 | exstk = -22.9132617232522 | ecoaxstk = 0 | edh = 5.21869654159648 | epot = -196.835061068973 | etot = -155.313043586154
+31200  ekin = 22.1432487123822 |  erot = 24.1658491673127 | edyn = 46.309097879695 | ebond = 8.01694399385531 | eexcv = 0 | estk = -139.090188170882 | ehbond = -47.7667827354445 | exstk = -21.7901604405892 | ecoaxstk = 0 | edh = 5.21109710731425 | epot = -195.419090245746 | etot = -149.109992366051
+31300  ekin = 22.1126834997505 |  erot = 20.092937676696 | edyn = 42.2056211764465 | ebond = 6.86558106523993 | eexcv = 0 | estk = -137.10909129195 | ehbond = -44.6999555489497 | exstk = -23.1095991166914 | ecoaxstk = 0 | edh = 5.2153015637856 | epot = -192.837763328566 | etot = -150.632142152119
+31400  ekin = 20.1333782088772 |  erot = 23.8177895157507 | edyn = 43.9511677246279 | ebond = 7.14336514955508 | eexcv = 0 | estk = -137.137713784804 | ehbond = -45.4939142324876 | exstk = -24.028703893498 | ecoaxstk = 0 | edh = 5.12640921533816 | epot = -194.390557545896 | etot = -150.439389821268
+31500  ekin = 20.7109345973938 |  erot = 22.3888187606302 | edyn = 43.0997533580241 | ebond = 5.03991864411926 | eexcv = 0 | estk = -136.765193569603 | ehbond = -45.067768856286 | exstk = -25.7340855807296 | ecoaxstk = 0 | edh = 5.02489190190411 | epot = -197.502237460596 | etot = -154.402484102572
+31600  ekin = 24.741215094198 |  erot = 23.9354543892521 | edyn = 48.6766694834501 | ebond = 6.23288964186053 | eexcv = 0 | estk = -137.968935380166 | ehbond = -44.5708312526849 | exstk = -25.5734278373677 | ecoaxstk = 0 | edh = 5.00816706014592 | epot = -196.872137768213 | etot = -148.195468284762
+31700  ekin = 24.1027249112486 |  erot = 22.3750123655994 | edyn = 46.4777372768481 | ebond = 7.39314653698237 | eexcv = 0 | estk = -134.866576763812 | ehbond = -48.8395826482659 | exstk = -24.1332005577068 | ecoaxstk = 0 | edh = 4.99033980701594 | epot = -195.455873625787 | etot = -148.978136348939
+31800  ekin = 22.1923843014312 |  erot = 20.2442626733245 | edyn = 42.4366469747557 | ebond = 8.07911572535458 | eexcv = 0 | estk = -136.846453139896 | ehbond = -47.0933132155459 | exstk = -25.8605222897028 | ecoaxstk = 0 | edh = 5.02099572632933 | epot = -196.70017719346 | etot = -154.263530218705
+31900  ekin = 20.7657011945757 |  erot = 23.7237916862096 | edyn = 44.4894928807852 | ebond = 7.26510105615575 | eexcv = 0 | estk = -138.017705666348 | ehbond = -45.5996193384017 | exstk = -24.124215854113 | ecoaxstk = 0 | edh = 5.09661276049132 | epot = -195.379827042215 | etot = -150.89033416143
+32000  ekin = 21.8614731189507 |  erot = 24.2672677096015 | edyn = 46.1287408285522 | ebond = 6.66867248895659 | eexcv = 0.0302611997622415 | estk = -135.64300445084 | ehbond = -48.9593535730757 | exstk = -23.3886312611652 | ecoaxstk = 0 | edh = 5.14411853210655 | epot = -196.147937064255 | etot = -150.019196235703
+32100  ekin = 25.8052980532851 |  erot = 24.2404187644709 | edyn = 50.045716817756 | ebond = 7.38374527071672 | eexcv = 0 | estk = -139.442292810814 | ehbond = -49.0783964340699 | exstk = -23.8440302892631 | ecoaxstk = 0 | edh = 5.17978340673551 | epot = -199.801190856695 | etot = -149.755474038939
+32200  ekin = 22.4747424876078 |  erot = 21.2251580591043 | edyn = 43.6999005467121 | ebond = 8.56892006298942 | eexcv = 0.166576640673021 | estk = -137.049457603135 | ehbond = -46.8169833214285 | exstk = -24.9794876380596 | ecoaxstk = 0 | edh = 5.10404970197983 | epot = -195.006382156981 | etot = -151.306481610269
+32300  ekin = 21.6523816097308 |  erot = 22.244107293449 | edyn = 43.8964889031798 | ebond = 6.57079588935467 | eexcv = 0 | estk = -138.631782970649 | ehbond = -49.068156944031 | exstk = -24.6143623691259 | ecoaxstk = 0 | edh = 5.14492245917788 | epot = -200.598583935273 | etot = -156.702095032093
+32400  ekin = 26.4740132990909 |  erot = 20.6129525183058 | edyn = 47.0869658173967 | ebond = 6.89128469950321 | eexcv = 0 | estk = -138.412167501414 | ehbond = -48.6296101179691 | exstk = -24.1464280006906 | ecoaxstk = 0 | edh = 5.17371180650337 | epot = -199.123209114067 | etot = -152.03624329667
+32500  ekin = 25.0496936415057 |  erot = 21.971071554332 | edyn = 47.0207651958377 | ebond = 6.782332073472 | eexcv = 0 | estk = -138.097962933532 | ehbond = -46.0255661869969 | exstk = -25.1129777082253 | ecoaxstk = 0 | edh = 5.19048989819709 | epot = -197.263684857085 | etot = -150.242919661247
+32600  ekin = 23.0929951668688 |  erot = 21.3462972579189 | edyn = 44.4392924247877 | ebond = 5.85584344716187 | eexcv = 0.0383580557082437 | estk = -137.313712587582 | ehbond = -43.8440664791765 | exstk = -25.8641667170945 | ecoaxstk = 0 | edh = 5.16594932170276 | epot = -195.96179495928 | etot = -151.522502534493
+32700  ekin = 22.2158025036595 |  erot = 23.9197833180544 | edyn = 46.1355858217139 | ebond = 7.55629205257316 | eexcv = 0 | estk = -134.534607747305 | ehbond = -46.876272071298 | exstk = -24.421755308915 | ecoaxstk = 0 | edh = 5.26255031242009 | epot = -193.013792762525 | etot = -146.878206940811
+32800  ekin = 25.0495158512961 |  erot = 24.5071196442322 | edyn = 49.5566354955283 | ebond = 5.73171692031403 | eexcv = 0 | estk = -137.473156333468 | ehbond = -46.1463945001173 | exstk = -26.0640663973831 | ecoaxstk = 0 | edh = 5.22146591423989 | epot = -198.730434396414 | etot = -149.173798900886
+32900  ekin = 26.8383647411556 |  erot = 23.1136216207719 | edyn = 49.9519863619275 | ebond = 6.56443720340124 | eexcv = 0 | estk = -138.368760778266 | ehbond = -45.1177038878999 | exstk = -26.8645549830859 | ecoaxstk = 0 | edh = 5.18028761094747 | epot = -198.606294834903 | etot = -148.654308472976
+33000  ekin = 22.7275794607425 |  erot = 21.677082189879 | edyn = 44.4046616506215 | ebond = 6.46706665870696 | eexcv = 0 | estk = -139.025042973011 | ehbond = -44.5888908480788 | exstk = -24.6428364543042 | ecoaxstk = 0 | edh = 5.13224461648752 | epot = -196.6574590002 | etot = -152.252797349578
+33100  ekin = 22.8262541131848 |  erot = 20.6979364569096 | edyn = 43.5241905700945 | ebond = 6.51534501669396 | eexcv = 0 | estk = -137.95311727778 | ehbond = -46.766230694363 | exstk = -24.9749955129088 | ecoaxstk = 0 | edh = 5.07022566932958 | epot = -198.108772799028 | etot = -154.584582228934
+33200  ekin = 23.6237422596366 |  erot = 22.1457895737811 | edyn = 45.7695318334177 | ebond = 6.79431855375905 | eexcv = 0 | estk = -139.322225048461 | ehbond = -46.624111252009 | exstk = -24.6197133433871 | ecoaxstk = 0 | edh = 5.09987458992424 | epot = -198.671856500173 | etot = -152.902324666756
+33300  ekin = 21.4347107183873 |  erot = 23.6752599426565 | edyn = 45.1099706610438 | ebond = 7.26823501487232 | eexcv = 0.0346939357641951 | estk = -134.976876576147 | ehbond = -48.3572987541721 | exstk = -24.1990336585316 | ecoaxstk = 0 | edh = 5.10965485131433 | epot = -195.1206251869 | etot = -150.010654525856
+33400  ekin = 23.2933265540303 |  erot = 22.9589871323634 | edyn = 46.2523136863937 | ebond = 5.75970398266625 | eexcv = 0 | estk = -136.268801919129 | ehbond = -48.6613224630531 | exstk = -23.4931715667332 | ecoaxstk = 0 | edh = 5.10346942546156 | epot = -197.560122540787 | etot = -151.307808854394
+33500  ekin = 21.4911354780808 |  erot = 20.9268912854909 | edyn = 42.4180267635717 | ebond = 7.26283114797853 | eexcv = 0 | estk = -137.373730155301 | ehbond = -45.1762518998892 | exstk = -25.4418511932798 | ecoaxstk = 0 | edh = 5.10367090423047 | epot = -195.625331196261 | etot = -153.20730443269
+33600  ekin = 23.6262285194034 |  erot = 20.1423473290391 | edyn = 43.7685758484425 | ebond = 6.67135689628187 | eexcv = 0 | estk = -136.916722505448 | ehbond = -47.5437298885357 | exstk = -23.5204211489239 | ecoaxstk = 0 | edh = 5.14174276094046 | epot = -196.167773885685 | etot = -152.399198037242
+33700  ekin = 20.9937084265146 |  erot = 21.1285534221954 | edyn = 42.1222618487101 | ebond = 6.69428789252992 | eexcv = 0 | estk = -137.550933974948 | ehbond = -46.4583487561251 | exstk = -23.2602780424048 | ecoaxstk = 0 | edh = 5.17364825095472 | epot = -195.401624629993 | etot = -153.279362781283
+33800  ekin = 24.0355587596701 |  erot = 23.9692206763343 | edyn = 48.0047794360044 | ebond = 6.76675741368973 | eexcv = 0 | estk = -136.466940136518 | ehbond = -49.7659885406911 | exstk = -24.6556348976882 | ecoaxstk = 0 | edh = 5.2150410864701 | epot = -198.906765074737 | etot = -150.901985638733
+33900  ekin = 22.3318096989665 |  erot = 21.5820488913336 | edyn = 43.9138585903001 | ebond = 6.33647989127031 | eexcv = 0 | estk = -137.752312945217 | ehbond = -47.4287768905728 | exstk = -22.9873067645474 | ecoaxstk = 0 | edh = 5.12955058499892 | epot = -196.702366124068 | etot = -152.788507533767
+34000  ekin = 22.1618896897998 |  erot = 23.3236070009468 | edyn = 45.4854966907466 | ebond = 6.47351219887022 | eexcv = 0.0199632615802027 | estk = -136.400931267135 | ehbond = -44.3423104199051 | exstk = -24.4834833817936 | ecoaxstk = 0 | edh = 5.09444144555156 | epot = -193.638808162832 | etot = -148.153311472085
+34100  ekin = 22.1776309972045 |  erot = 24.4289563320004 | edyn = 46.606587329205 | ebond = 6.78274168297312 | eexcv = 0 | estk = -133.745084672757 | ehbond = -45.5570114635571 | exstk = -25.1179564240353 | ecoaxstk = 0 | edh = 5.04942252485821 | epot = -192.587888352518 | etot = -145.981301023313
+34200  ekin = 23.1580056090831 |  erot = 25.0353541209475 | edyn = 48.1933597300306 | ebond = 6.60301784868085 | eexcv = 0 | estk = -139.599624635953 | ehbond = -43.9638817465016 | exstk = -25.7332473307731 | ecoaxstk = 0 | edh = 5.21681761302538 | epot = -197.476918251522 | etot = -149.283558521491
+34300  ekin = 20.3558268899935 |  erot = 21.9848009591217 | edyn = 42.3406278491152 | ebond = 6.88010504221462 | eexcv = 0.396115018487258 | estk = -133.950968241074 | ehbond = -42.0169782599914 | exstk = -24.9953498495193 | ecoaxstk = 0 | edh = 5.26900524754414 | epot = -188.418071042339 | etot = -146.077443193223
+34400  ekin = 21.7194464451162 |  erot = 20.0683737256472 | edyn = 41.7878201707634 | ebond = 6.8663862362395 | eexcv = 0 | estk = -137.703078272558 | ehbond = -42.6943650185029 | exstk = -24.9042765644011 | ecoaxstk = 0 | edh = 5.25302121424133 | epot = -193.182312404981 | etot = -151.394492234218
+34500  ekin = 23.1828463248238 |  erot = 22.9743582858496 | edyn = 46.1572046106735 | ebond = 8.49121683995618 | eexcv = 0.0607311112379112 | estk = -138.779316471629 | ehbond = -48.5795463890708 | exstk = -23.2732678424082 | ecoaxstk = 0 | edh = 5.34093493103596 | epot = -196.739247820878 | etot = -150.582043210204
+34600  ekin = 21.9798568761005 |  erot = 22.2592076475049 | edyn = 44.2390645236054 | ebond = 6.26771227003327 | eexcv = 0 | estk = -137.922242134726 | ehbond = -45.6886815746388 | exstk = -25.4059249409782 | ecoaxstk = 0 | edh = 5.2243694511935 | epot = -197.524766929117 | etot = -153.285702405511
+34700  ekin = 20.7759798475215 |  erot = 20.0480483317094 | edyn = 40.8240281792309 | ebond = 7.1492719495949 | eexcv = 0 | estk = -136.950460051223 | ehbond = -46.392193590612 | exstk = -24.2422722748528 | ecoaxstk = 0 | edh = 5.19707456221169 | epot = -195.238579404881 | etot = -154.41455122565
+34800  ekin = 21.1966076426663 |  erot = 21.881158322008 | edyn = 43.0777659646744 | ebond = 6.67809571855704 | eexcv = 0 | estk = -135.547203872768 | ehbond = -49.1077101767571 | exstk = -26.3678944357808 | ecoaxstk = 0 | edh = 5.14250345325403 | epot = -199.202209313494 | etot = -156.12444334882
+34900  ekin = 20.9228774774443 |  erot = 20.4683515799879 | edyn = 41.3912290574322 | ebond = 6.44701265326844 | eexcv = 0.0554249381405965 | estk = -133.658329379835 | ehbond = -48.370071181489 | exstk = -25.2280706585875 | ecoaxstk = 0 | edh = 5.15852661351805 | epot = -195.595507014984 | etot = -154.204277957552
+35000  ekin = 22.2446752997888 |  erot = 22.6960877876788 | edyn = 44.9407630874677 | ebond = 7.40353465133218 | eexcv = 0.196621727569766 | estk = -136.045617861949 | ehbond = -44.5801472471179 | exstk = -26.0452318312517 | ecoaxstk = 0 | edh = 5.09887868611287 | epot = -193.971961875304 | etot = -149.031198787836
+35100  ekin = 22.926853010103 |  erot = 21.581710321487 | edyn = 44.50856333159 | ebond = 7.91723557797452 | eexcv = 0 | estk = -138.275802182485 | ehbond = -47.5658699355488 | exstk = -21.7771639388062 | ecoaxstk = 0 | edh = 5.17505126711441 | epot = -194.526549211751 | etot = -150.017985880161
+35200  ekin = 24.922647369702 |  erot = 23.5462098142669 | edyn = 48.468857183969 | ebond = 6.96882781591642 | eexcv = 0 | estk = -136.579938071306 | ehbond = -46.0388003128992 | exstk = -24.0236841595158 | ecoaxstk = 0 | edh = 5.2525446365551 | epot = -194.421050091249 | etot = -145.95219290728
+35300  ekin = 23.8596824711071 |  erot = 22.3347294993901 | edyn = 46.1944119704973 | ebond = 9.86905345203384 | eexcv = 0 | estk = -134.661429366646 | ehbond = -47.686342116463 | exstk = -24.5463300664268 | ecoaxstk = 0 | edh = 5.25213800366431 | epot = -191.772910093837 | etot = -145.57849812334
+35400  ekin = 24.998185478739 |  erot = 24.1058873256616 | edyn = 49.1040728044006 | ebond = 7.73472722905604 | eexcv = 0 | estk = -135.371699708761 | ehbond = -44.9470617969152 | exstk = -25.8454420849793 | ecoaxstk = 0 | edh = 5.26577801531302 | epot = -193.163698346287 | etot = -144.059625541886
+35500  ekin = 23.4903535403404 |  erot = 22.7879525943885 | edyn = 46.2783061347289 | ebond = 6.76033776143128 | eexcv = 0 | estk = -133.146970821665 | ehbond = -44.7221784024211 | exstk = -26.00895942652 | ecoaxstk = 0 | edh = 5.28475012815388 | epot = -191.833020761021 | etot = -145.554714626292
+35600  ekin = 25.2504150905428 |  erot = 24.815340948918 | edyn = 50.0657560394608 | ebond = 8.13554916072633 | eexcv = 0 | estk = -136.959709339935 | ehbond = -47.9736191376848 | exstk = -23.6682448825121 | ecoaxstk = 0 | edh = 5.36161201188159 | epot = -195.104412187524 | etot = -145.038656148064
+35700  ekin = 21.2914216843391 |  erot = 24.1611255024579 | edyn = 45.452547186797 | ebond = 8.28944297939156 | eexcv = 0 | estk = -137.603689217524 | ehbond = -42.4072262475045 | exstk = -24.5937062630128 | ecoaxstk = 0 | edh = 5.33985967269858 | epot = -190.975319075951 | etot = -145.522771889154
+35800  ekin = 26.2536655365219 |  erot = 23.7180919142625 | edyn = 49.9717574507845 | ebond = 5.96760812655873 | eexcv = 0 | estk = -134.956691840448 | ehbond = -45.7512311401704 | exstk = -24.1062607411236 | ecoaxstk = 0 | edh = 5.33753191764362 | epot = -193.509043677539 | etot = -143.537286226755
+35900  ekin = 20.6496137675052 |  erot = 24.2581376576319 | edyn = 44.9077514251371 | ebond = 7.58580640238073 | eexcv = 0 | estk = -137.064258276023 | ehbond = -45.5081069681531 | exstk = -24.6062368949497 | ecoaxstk = 0 | edh = 5.31769449734719 | epot = -194.275101239397 | etot = -149.36734981426
+36000  ekin = 23.6851284329622 |  erot = 21.9012031523702 | edyn = 45.5863315853323 | ebond = 7.21913563515135 | eexcv = 0 | estk = -136.348647538594 | ehbond = -44.1407670074231 | exstk = -24.874074444374 | ecoaxstk = 0 | edh = 5.25727182719221 | epot = -192.887081528048 | etot = -147.300749942715
+36100  ekin = 21.8480995016622 |  erot = 23.3887939947841 | edyn = 45.2368934964463 | ebond = 7.26790448658591 | eexcv = 0 | estk = -137.688663244618 | ehbond = -44.1087686517384 | exstk = -24.4528427085578 | ecoaxstk = 0 | edh = 5.23367822700839 | epot = -193.74869189132 | etot = -148.511798394874
+36200  ekin = 21.0298620262145 |  erot = 22.4221363570607 | edyn = 43.4519983832752 | ebond = 7.42333763196902 | eexcv = 0 | estk = -138.185759617571 | ehbond = -45.8244036866615 | exstk = -24.0984633758526 | ecoaxstk = 0 | edh = 5.20182304785313 | epot = -195.483466000263 | etot = -152.031467616988
+36300  ekin = 22.6276133065984 |  erot = 22.2756514563404 | edyn = 44.9032647629388 | ebond = 8.46070745721222 | eexcv = 0 | estk = -137.289463255792 | ehbond = -46.7399428255633 | exstk = -23.6462730095705 | ecoaxstk = 0 | edh = 5.16529930696271 | epot = -194.049672326751 | etot = -149.146407563812
+36400  ekin = 21.4691237963231 |  erot = 21.0250918110496 | edyn = 42.4942156073727 | ebond = 8.12616898077017 | eexcv = 0.0348282938006593 | estk = -137.078750605823 | ehbond = -47.5639438324226 | exstk = -24.6254324384001 | ecoaxstk = 0 | edh = 5.15379079596164 | epot = -195.953338806113 | etot = -153.459123198741
+36500  ekin = 22.5459965493531 |  erot = 22.6182743127114 | edyn = 45.1642708620645 | ebond = 5.77923725965446 | eexcv = 0 | estk = -140.342574739435 | ehbond = -44.6051066123172 | exstk = -25.1984346882876 | ecoaxstk = 0 | edh = 5.15710749439928 | epot = -199.209771285986 | etot = -154.045500423922
+36600  ekin = 22.0846178640482 |  erot = 23.7243878977003 | edyn = 45.8090057617485 | ebond = 7.08038153273086 | eexcv = 0 | estk = -139.012799902602 | ehbond = -47.0009349832401 | exstk = -25.4085058491052 | ecoaxstk = 0 | edh = 5.18703400980413 | epot = -199.154825192412 | etot = -153.345819430664
+36700  ekin = 20.2260449101373 |  erot = 23.3923838280181 | edyn = 43.6184287381554 | ebond = 7.04622909348235 | eexcv = 0 | estk = -136.992825937006 | ehbond = -46.0125697620593 | exstk = -23.7030210417983 | ecoaxstk = 0 | edh = 5.25167945562744 | epot = -194.410508191754 | etot = -150.792079453599
+36800  ekin = 22.3116329446084 |  erot = 22.1825112056658 | edyn = 44.4941441502743 | ebond = 7.49767954822207 | eexcv = 0.0142523232135491 | estk = -137.666215403331 | ehbond = -47.025498971025 | exstk = -23.5527973877357 | ecoaxstk = 0 | edh = 5.17646895577106 | epot = -195.556110934885 | etot = -151.06196678461
+36900  ekin = 20.5627741851376 |  erot = 24.1085668250761 | edyn = 44.6713410102137 | ebond = 8.0771852099705 | eexcv = 0 | estk = -137.975326519624 | ehbond = -49.4211292331944 | exstk = -22.4071047996613 | ecoaxstk = 0 | edh = 5.16717468725955 | epot = -196.559200655249 | etot = -151.887859645036
+37000  ekin = 23.3531974221788 |  erot = 21.389944149294 | edyn = 44.7431415714728 | ebond = 7.15983815571254 | eexcv = 0 | estk = -136.195562133521 | ehbond = -47.4574763625112 | exstk = -24.962756740385 | ecoaxstk = 0 | edh = 5.17526396174393 | epot = -196.280693118961 | etot = -151.537551547488
+37100  ekin = 23.2761175130568 |  erot = 20.4028771174224 | edyn = 43.6789946304792 | ebond = 5.45723414586715 | eexcv = 0 | estk = -136.770289431819 | ehbond = -43.189729669858 | exstk = -24.3159279683447 | ecoaxstk = 0 | edh = 5.15554671939849 | epot = -193.663166204756 | etot = -149.984171574277
+37200  ekin = 21.8153566553094 |  erot = 21.8471425658016 | edyn = 43.662499221111 | ebond = 7.1946342839822 | eexcv = 0 | estk = -138.2701535994 | ehbond = -46.3723618387509 | exstk = -22.3679144140339 | ecoaxstk = 0 | edh = 5.2143611435511 | epot = -194.601434424651 | etot = -150.93893520354
+37300  ekin = 21.2522004653958 |  erot = 22.5622083103953 | edyn = 43.8144087757911 | ebond = 7.46246328599487 | eexcv = 0 | estk = -136.229876350042 | ehbond = -43.652436712697 | exstk = -24.5497139770346 | ecoaxstk = 0 | edh = 5.16379256603322 | epot = -191.805771187746 | etot = -147.991362411954
+37400  ekin = 23.4082370346029 |  erot = 21.063591565804 | edyn = 44.4718286004069 | ebond = 8.93599486369219 | eexcv = 0 | estk = -136.682194435821 | ehbond = -45.4971599787464 | exstk = -25.6057929939664 | ecoaxstk = 0 | edh = 5.17564688015962 | epot = -193.673505664682 | etot = -149.201677064275
+37500  ekin = 22.5117063279119 |  erot = 24.055083150998 | edyn = 46.5667894789099 | ebond = 7.0800637779562 | eexcv = 0 | estk = -138.807281659495 | ehbond = -48.1726573684523 | exstk = -23.6139505602507 | ecoaxstk = 0 | edh = 5.25314420652186 | epot = -198.26068160372 | etot = -151.69389212481
+37600  ekin = 22.9076719166127 |  erot = 23.9980533238824 | edyn = 46.9057252404952 | ebond = 6.97229279189885 | eexcv = 0 | estk = -136.264296238814 | ehbond = -48.244577824602 | exstk = -24.683929552528 | ecoaxstk = 0 | edh = 5.23917833758398 | epot = -196.981332486461 | etot = -150.075607245966
+37700  ekin = 23.0569947237753 |  erot = 21.1710767489902 | edyn = 44.2280714727655 | ebond = 5.92922680479299 | eexcv = 0 | estk = -135.886669621772 | ehbond = -47.1673677447898 | exstk = -25.9694007283151 | ecoaxstk = 0 | edh = 5.26593684815125 | epot = -197.828274441932 | etot = -153.600202969167
+37800  ekin = 19.7569103294115 |  erot = 20.7873395813261 | edyn = 40.5442499107376 | ebond = 8.2329579618774 | eexcv = 0.0489898130264879 | estk = -136.85920232441 | ehbond = -45.9326840961531 | exstk = -23.3942704637478 | ecoaxstk = 0 | edh = 5.34419463986566 | epot = -192.560014469541 | etot = -152.015764558804
+37900  ekin = 24.0469285840974 |  erot = 20.6849617005336 | edyn = 44.731890284631 | ebond = 6.73153899254549 | eexcv = 0 | estk = -136.096231704924 | ehbond = -44.466613814019 | exstk = -25.254815454396 | ecoaxstk = 0 | edh = 5.31854644800847 | epot = -193.767575532785 | etot = -149.035685248154
+38000  ekin = 18.6123963074314 |  erot = 23.1373373627326 | edyn = 41.749733670164 | ebond = 7.96946710356244 | eexcv = 0 | estk = -138.805972943453 | ehbond = -44.6901381563841 | exstk = -25.5383185859698 | ecoaxstk = 0 | edh = 5.2278838528936 | epot = -195.837078729351 | etot = -154.087345059187
+38100  ekin = 23.8081274926495 |  erot = 21.6126046133246 | edyn = 45.4207321059742 | ebond = 5.00492058630099 | eexcv = 0 | estk = -137.603526050325 | ehbond = -49.0345036244454 | exstk = -22.9144595898365 | ecoaxstk = 0 | edh = 5.1661821920672 | epot = -199.381386486238 | etot = -153.960654380264
+38200  ekin = 22.7685540769823 |  erot = 22.6252187855123 | edyn = 45.3937728624946 | ebond = 6.82223503414021 | eexcv = 0 | estk = -137.330677287219 | ehbond = -43.9250517991645 | exstk = -23.9109930427713 | ecoaxstk = 0 | edh = 5.18874051786717 | epot = -193.155746577148 | etot = -147.761973714653
+38300  ekin = 21.5088336278439 |  erot = 26.4620193592545 | edyn = 47.9708529870985 | ebond = 7.09989644103182 | eexcv = 0 | estk = -135.739776267937 | ehbond = -47.687899305001 | exstk = -24.8569875740467 | ecoaxstk = 0 | edh = 5.21957322656382 | epot = -195.965193479389 | etot = -147.994340492291
+38400  ekin = 22.6706111269545 |  erot = 19.2488518981195 | edyn = 41.919463025074 | ebond = 7.18729052092418 | eexcv = 0.362965129536365 | estk = -134.163308330986 | ehbond = -45.1897948868764 | exstk = -23.9972089301241 | ecoaxstk = 0 | edh = 5.19778321867915 | epot = -190.602273278847 | etot = -148.682810253773
+38500  ekin = 20.7026976453033 |  erot = 24.8427822814405 | edyn = 45.5454799267438 | ebond = 6.33742759387053 | eexcv = 0 | estk = -134.205681352171 | ehbond = -46.3758372776786 | exstk = -23.9930240419042 | ecoaxstk = 0 | edh = 5.22670661942991 | epot = -193.010408458454 | etot = -147.46492853171
+38600  ekin = 20.6253988541229 |  erot = 23.7711101051314 | edyn = 44.3965089592543 | ebond = 6.12389199267394 | eexcv = 0.024298097345282 | estk = -137.034448185305 | ehbond = -44.9015130731086 | exstk = -24.6546038357292 | ecoaxstk = 0 | edh = 5.22253226073834 | epot = -195.219842743385 | etot = -150.823333784131
+38700  ekin = 21.7429793714839 |  erot = 20.6813310874406 | edyn = 42.4243104589245 | ebond = 8.14592674473654 | eexcv = 0 | estk = -135.90277243061 | ehbond = -46.439251424057 | exstk = -24.8851546890898 | ecoaxstk = 0 | edh = 5.24494975791139 | epot = -193.836302041109 | etot = -151.411991582184
+38800  ekin = 23.7753551540576 |  erot = 23.2388048235626 | edyn = 47.0141599776202 | ebond = 6.76371616064675 | eexcv = 0 | estk = -137.493481050033 | ehbond = -47.3237967170259 | exstk = -23.5871746671225 | ecoaxstk = 0 | edh = 5.12456589246882 | epot = -196.516170381065 | etot = -149.502010403445
+38900  ekin = 22.2435079593748 |  erot = 22.0683332676752 | edyn = 44.31184122705 | ebond = 7.1849853920677 | eexcv = 0 | estk = -140.302890725153 | ehbond = -44.0260054649248 | exstk = -23.6842517483324 | ecoaxstk = 0 | edh = 5.18569716811047 | epot = -195.642465378232 | etot = -151.330624151182
+39000  ekin = 20.3618377725431 |  erot = 22.2818311849051 | edyn = 42.6436689574482 | ebond = 7.20179424815806 | eexcv = 0 | estk = -139.365468190195 | ehbond = -46.1578864037628 | exstk = -23.4860930915321 | ecoaxstk = 0 | edh = 5.18786060349971 | epot = -196.619792833832 | etot = -153.976123876384
+39100  ekin = 23.6157418791012 |  erot = 20.7919166511816 | edyn = 44.4076585302828 | ebond = 7.70370584047122 | eexcv = 0 | estk = -143.15463636659 | ehbond = -47.4524340580405 | exstk = -22.9662295880301 | ecoaxstk = 0 | edh = 5.15621521623405 | epot = -200.713378955956 | etot = -156.305720425673
+39200  ekin = 25.7238327193279 |  erot = 20.6123366915214 | edyn = 46.3361694108493 | ebond = 7.48392099136085 | eexcv = 0 | estk = -141.380410018977 | ehbond = -46.8730427268422 | exstk = -22.35545817115 | ecoaxstk = 0 | edh = 5.10890196630214 | epot = -198.016087959307 | etot = -151.679918548457
+39300  ekin = 26.0767037940936 |  erot = 23.9415726674261 | edyn = 50.0182764615198 | ebond = 5.44738327435969 | eexcv = 0 | estk = -140.856484847126 | ehbond = -49.8385109676575 | exstk = -22.5126999278839 | ecoaxstk = 0 | edh = 5.1487894929648 | epot = -202.611522975343 | etot = -152.593246513823
+39400  ekin = 26.3746270945157 |  erot = 21.2868882803044 | edyn = 47.6615153748201 | ebond = 7.19976133410698 | eexcv = 0 | estk = -135.221253209787 | ehbond = -52.4643931678763 | exstk = -24.7692285750128 | ecoaxstk = 0 | edh = 5.08244790003162 | epot = -200.172665718537 | etot = -152.511150343717
+39500  ekin = 22.2413343379751 |  erot = 22.6205048254812 | edyn = 44.8618391634563 | ebond = 7.2898342119486 | eexcv = 0 | estk = -136.653230176785 | ehbond = -49.0690781175283 | exstk = -23.2122576930552 | ecoaxstk = 0 | edh = 5.13514354664725 | epot = -196.509588228772 | etot = -151.647749065316
+39600  ekin = 24.6899319028468 |  erot = 22.6769484496064 | edyn = 47.3668803524533 | ebond = 7.9084379908684 | eexcv = 0.0346573218037359 | estk = -139.638351475607 | ehbond = -51.0176632433034 | exstk = -21.304063293997 | ecoaxstk = 0 | edh = 5.1451015747103 | epot = -198.871881125525 | etot = -151.505000773072
+39700  ekin = 23.7906014154751 |  erot = 20.3244875977159 | edyn = 44.1150890131911 | ebond = 8.04844057727638 | eexcv = 0 | estk = -138.270454512753 | ehbond = -50.5618936014199 | exstk = -25.2675178373585 | ecoaxstk = 0 | edh = 5.04672490108366 | epot = -201.004700473172 | etot = -156.889611459981
+39800  ekin = 21.8832159016699 |  erot = 22.1730812598956 | edyn = 44.0562971615655 | ebond = 6.34724702583598 | eexcv = 0 | estk = -136.719198507342 | ehbond = -51.2154567474517 | exstk = -24.9028908742521 | ecoaxstk = 0 | edh = 5.03229318276292 | epot = -201.458005920447 | etot = -157.401708758881
+39900  ekin = 20.1883466345655 |  erot = 22.4362476838202 | edyn = 42.6245943183857 | ebond = 7.49830611580385 | eexcv = 0 | estk = -137.211598604834 | ehbond = -51.1424116534014 | exstk = -24.3706083252896 | ecoaxstk = 0 | edh = 5.08084463957891 | epot = -200.145467828142 | etot = -157.520873509756
+40000  ekin = 22.2646568956975 |  erot = 20.5814844801046 | edyn = 42.8461413758021 | ebond = 5.55839980268451 | eexcv = 0 | estk = -135.210512783974 | ehbond = -52.4632184112937 | exstk = -23.9164199158724 | ecoaxstk = 0 | edh = 5.11108336675541 | epot = -200.9206679417 | etot = -158.074526565898
+40100  ekin = 20.4492199384767 |  erot = 21.27268187633 | edyn = 41.7219018148068 | ebond = 7.37411209086531 | eexcv = 0 | estk = -138.612955733864 | ehbond = -51.4379614096096 | exstk = -23.9997355736939 | ecoaxstk = 0 | edh = 5.11149449788026 | epot = -201.565046128422 | etot = -159.843144313615
+40200  ekin = 20.7704078437617 |  erot = 22.2264999440523 | edyn = 42.9969077878141 | ebond = 7.45006710831485 | eexcv = 0 | estk = -139.159836309095 | ehbond = -49.9918026627876 | exstk = -25.6020656525441 | ecoaxstk = 0 | edh = 4.9378147804208 | epot = -202.365822735691 | etot = -159.368914947877
+40300  ekin = 17.57506318934 |  erot = 19.9988942210575 | edyn = 37.5739574103975 | ebond = 6.2968979225507 | eexcv = 0 | estk = -136.321970168833 | ehbond = -52.3941446307484 | exstk = -25.9348717062839 | ecoaxstk = 0 | edh = 4.99450662747184 | epot = -203.359581955843 | etot = -165.785624545445
+40400  ekin = 20.7300949922314 |  erot = 22.1699774628333 | edyn = 42.9000724550647 | ebond = 6.58039323689106 | eexcv = 0 | estk = -135.50518297691 | ehbond = -49.1322958397843 | exstk = -25.5430250714813 | ecoaxstk = 0 | edh = 5.05548474659923 | epot = -198.544625904685 | etot = -155.644553449621
+40500  ekin = 18.7298003908713 |  erot = 22.2930691404378 | edyn = 41.022869531309 | ebond = 7.40717914393129 | eexcv = 0 | estk = -137.040784703923 | ehbond = -49.7099062310008 | exstk = -25.1431297198824 | ecoaxstk = 0 | edh = 5.05937653288957 | epot = -199.427264977985 | etot = -158.404395446676
+40600  ekin = 21.8558388304413 |  erot = 23.0568689995818 | edyn = 44.9127078300232 | ebond = 5.96660332855658 | eexcv = 0 | estk = -137.608845822793 | ehbond = -54.2806653249343 | exstk = -24.389326994782 | ecoaxstk = 0 | edh = 5.04106831079878 | epot = -205.271166503154 | etot = -160.358458673131
+40700  ekin = 22.1744312531833 |  erot = 21.5674732923218 | edyn = 43.7419045455051 | ebond = 6.12266973586898 | eexcv = 0 | estk = -137.623979223816 | ehbond = -48.2228349687265 | exstk = -25.0114152241304 | ecoaxstk = 0 | edh = 4.99177298398428 | epot = -199.74378669682 | etot = -156.001882151315
+40800  ekin = 21.7288300536606 |  erot = 22.2978649147297 | edyn = 44.0266949683903 | ebond = 6.34266145712231 | eexcv = 0 | estk = -137.953845686327 | ehbond = -50.4492071999122 | exstk = -23.774497113098 | ecoaxstk = 0 | edh = 5.03103124754915 | epot = -200.803857294666 | etot = -156.777162326276
+40900  ekin = 23.3324248648395 |  erot = 21.9241180990965 | edyn = 45.256542963936 | ebond = 8.06369915996235 | eexcv = 0 | estk = -136.451329561133 | ehbond = -53.3379137551138 | exstk = -25.7264505734349 | ecoaxstk = 0 | edh = 5.01190269326961 | epot = -202.44009203645 | etot = -157.183549072514
+41000  ekin = 21.4887928958654 |  erot = 22.3633476223111 | edyn = 43.8521405181765 | ebond = 6.72913912557985 | eexcv = 0 | estk = -138.769334822583 | ehbond = -51.0607396993006 | exstk = -23.1776074965183 | ecoaxstk = 0 | edh = 5.01639888881046 | epot = -201.262144004011 | etot = -157.410003485835
+41100  ekin = 21.8948357363603 |  erot = 22.8566040338938 | edyn = 44.7514397702541 | ebond = 6.72876712093972 | eexcv = 0.0904378507309019 | estk = -137.673436959322 | ehbond = -47.9980562094591 | exstk = -26.6175776949606 | ecoaxstk = 0 | edh = 5.06675323215883 | epot = -200.403112659912 | etot = -155.651672889658
+41200  ekin = 21.6428865544256 |  erot = 21.8947779259968 | edyn = 43.5376644804223 | ebond = 8.43106766068162 | eexcv = 0 | estk = -138.28930748507 | ehbond = -48.7541343646564 | exstk = -25.3721918005747 | ecoaxstk = 0 | edh = 5.17879232483575 | epot = -198.805773664784 | etot = -155.268109184362
+41300  ekin = 20.5052092803269 |  erot = 22.0378421151823 | edyn = 42.5430513955092 | ebond = 7.31676809876612 | eexcv = 0 | estk = -137.219069920367 | ehbond = -49.6587643366111 | exstk = -24.1081373281164 | ecoaxstk = 0 | edh = 5.21965035964392 | epot = -198.449553126684 | etot = -155.906501731175
+41400  ekin = 23.6565875093247 |  erot = 21.6926335484061 | edyn = 45.3492210577308 | ebond = 7.2731656991365 | eexcv = 0 | estk = -140.775836197859 | ehbond = -48.6197193143775 | exstk = -23.805929375994 | ecoaxstk = 0 | edh = 5.19063934415084 | epot = -200.737679844943 | etot = -155.388458787212
+41500  ekin = 21.8846400713137 |  erot = 19.5106478205774 | edyn = 41.3952878918911 | ebond = 7.28418279514449 | eexcv = 0 | estk = -141.239147862522 | ehbond = -50.1444060693 | exstk = -22.3683277001962 | ecoaxstk = 0 | edh = 5.23484570569452 | epot = -201.232853131179 | etot = -159.837565239288
+41600  ekin = 22.0271312071612 |  erot = 23.5813567146527 | edyn = 45.6084879218138 | ebond = 7.75305012157086 | eexcv = 0 | estk = -140.216293491658 | ehbond = -51.0843409004341 | exstk = -23.1459149883451 | ecoaxstk = 0 | edh = 5.19103146563403 | epot = -201.502467793233 | etot = -155.893979871419
+41700  ekin = 21.7017875093385 |  erot = 20.5189501304206 | edyn = 42.2207376397591 | ebond = 7.15684514274352 | eexcv = 0.0814318792501591 | estk = -141.860218179415 | ehbond = -47.9547398221661 | exstk = -22.4038784080063 | ecoaxstk = 0 | edh = 5.23686780931205 | epot = -199.743691578282 | etot = -157.522953938523
+41800  ekin = 23.706751862757 |  erot = 20.9595809770297 | edyn = 44.6663328397866 | ebond = 7.41990116861969 | eexcv = 0 | estk = -141.437936987986 | ehbond = -50.0856837278046 | exstk = -23.3603571446104 | ecoaxstk = 0 | edh = 5.18088115338652 | epot = -202.283195538395 | etot = -157.616862698608
+41900  ekin = 21.1963009476513 |  erot = 22.6937517726987 | edyn = 43.89005272035 | ebond = 7.88599910924194 | eexcv = 0.0080071225729099 | estk = -139.774272507407 | ehbond = -49.5631327222426 | exstk = -26.0673364643945 | ecoaxstk = 0 | edh = 5.13389091444415 | epot = -202.376844547785 | etot = -158.486791827435
+42000  ekin = 21.7710078822544 |  erot = 19.9614344932606 | edyn = 41.732442375515 | ebond = 7.34995618006141 | eexcv = 0 | estk = -140.525408537674 | ehbond = -49.0481296370303 | exstk = -23.6590728385929 | ecoaxstk = 0 | edh = 5.07203217618011 | epot = -200.810622657056 | etot = -159.078180281541
+42100  ekin = 22.1605825485801 |  erot = 20.1133691574094 | edyn = 42.2739517059896 | ebond = 7.57348267036717 | eexcv = 0 | estk = -139.916813430978 | ehbond = -49.9460872498511 | exstk = -24.5382830695552 | ecoaxstk = 0 | edh = 5.05030695899119 | epot = -201.777394121026 | etot = -159.503442415036
+42200  ekin = 22.9953411768955 |  erot = 21.4277097326056 | edyn = 44.4230509095011 | ebond = 6.21695230323875 | eexcv = 0 | estk = -139.816936660795 | ehbond = -50.1123218492415 | exstk = -24.6559884994048 | ecoaxstk = 0 | edh = 5.02136978807459 | epot = -203.346924918128 | etot = -158.923874008627
+42300  ekin = 20.5762110790072 |  erot = 22.5558746038174 | edyn = 43.1320856828246 | ebond = 5.12743669347616 | eexcv = 0 | estk = -140.685301551022 | ehbond = -49.5898060579461 | exstk = -24.9060959934054 | ecoaxstk = 0 | edh = 5.09874032542788 | epot = -204.95502658347 | etot = -161.822940900645
+42400  ekin = 22.7115655716605 |  erot = 23.4342815786951 | edyn = 46.1458471503556 | ebond = 6.15129400643703 | eexcv = 0 | estk = -139.531962778223 | ehbond = -48.9642923416733 | exstk = -25.3644959219064 | ecoaxstk = 0 | edh = 5.11137146696282 | epot = -202.598085568403 | etot = -156.452238418047
+42500  ekin = 20.271556242687 |  erot = 23.298485520212 | edyn = 43.570041762899 | ebond = 5.90782135756082 | eexcv = 0 | estk = -141.857935943008 | ehbond = -47.6578474769473 | exstk = -23.4056793715846 | ecoaxstk = 0 | edh = 5.12884474787084 | epot = -201.884796686108 | etot = -158.314754923209
+42600  ekin = 22.513912985591 |  erot = 20.8436020251753 | edyn = 43.3575150107663 | ebond = 6.32798353805559 | eexcv = 0 | estk = -139.448667582198 | ehbond = -50.8355127972256 | exstk = -24.5175976891019 | ecoaxstk = 0 | edh = 5.12321420375495 | epot = -203.350580326715 | etot = -159.993065315948
+42700  ekin = 21.1076338315964 |  erot = 22.1108896098335 | edyn = 43.2185234414299 | ebond = 6.2829316986077 | eexcv = 0 | estk = -140.875726441826 | ehbond = -47.6669621552709 | exstk = -26.0345791144759 | ecoaxstk = 0 | edh = 5.05785524486989 | epot = -203.236480768095 | etot = -160.017957326665
+42800  ekin = 20.2528762617823 |  erot = 21.1503415552693 | edyn = 41.4032178170516 | ebond = 6.42632170974838 | eexcv = 0 | estk = -140.759103982148 | ehbond = -49.7191753192386 | exstk = -23.8399503312113 | ecoaxstk = 0 | edh = 5.10751454674052 | epot = -202.784393376109 | etot = -161.381175559057
+42900  ekin = 21.347817282387 |  erot = 22.7030416259797 | edyn = 44.0508589083667 | ebond = 5.357834081862 | eexcv = 0 | estk = -138.843630730269 | ehbond = -52.0602418731527 | exstk = -24.2111038884238 | ecoaxstk = 0 | edh = 5.07765036713348 | epot = -204.67949204285 | etot = -160.628633134483
+43000  ekin = 21.5898891681007 |  erot = 20.7450674744236 | edyn = 42.3349566425243 | ebond = 6.35033826593435 | eexcv = 0 | estk = -140.248385220336 | ehbond = -50.2309567182591 | exstk = -24.6562876727973 | ecoaxstk = 0 | edh = 5.05711309481006 | epot = -203.728178250648 | etot = -161.393221608124
+43100  ekin = 22.4956075753819 |  erot = 21.8086726494411 | edyn = 44.304280224823 | ebond = 6.89752757152287 | eexcv = 0 | estk = -138.018387000913 | ehbond = -49.3662177552388 | exstk = -23.6783790846294 | ecoaxstk = 0 | edh = 5.15293792734995 | epot = -199.012518341908 | etot = -154.708238117085
+43200  ekin = 23.5771497599231 |  erot = 22.534339386679 | edyn = 46.1114891466021 | ebond = 6.89414638906334 | eexcv = 0.0187033566172582 | estk = -138.659240946714 | ehbond = -50.0229323889389 | exstk = -23.9816749132597 | ecoaxstk = 0 | edh = 5.16742182565084 | epot = -200.583576677581 | etot = -154.472087530979
+43300  ekin = 23.74365402025 |  erot = 20.6877389275881 | edyn = 44.4313929478381 | ebond = 6.42652452954279 | eexcv = 0 | estk = -138.081716360584 | ehbond = -49.3376049488928 | exstk = -25.1116503635118 | ecoaxstk = 0 | edh = 5.17745292725305 | epot = -200.926994216193 | etot = -156.495601268355
+43400  ekin = 22.545997854108 |  erot = 22.4440236960628 | edyn = 44.9900215501708 | ebond = 7.40507399795954 | eexcv = 0 | estk = -138.722068902002 | ehbond = -48.1850851151432 | exstk = -23.3769405193115 | ecoaxstk = 0 | edh = 5.20159508530099 | epot = -197.677425453196 | etot = -152.687403903025
+43500  ekin = 22.8086039064058 |  erot = 22.5898467612539 | edyn = 45.3984506676597 | ebond = 7.69086214646515 | eexcv = 0 | estk = -135.710333637202 | ehbond = -48.8643332045847 | exstk = -25.7659046988642 | ecoaxstk = 0 | edh = 5.25062134656499 | epot = -197.399088047621 | etot = -152.000637379961
+43600  ekin = 25.8502888177685 |  erot = 23.3077616967482 | edyn = 49.1580505145167 | ebond = 5.86474732803616 | eexcv = 0 | estk = -136.21801255665 | ehbond = -49.1474548786147 | exstk = -23.6245278989936 | ecoaxstk = 0 | edh = 5.25646240986259 | epot = -197.868785596359 | etot = -148.710735081843
+43700  ekin = 23.6730825991374 |  erot = 21.1852443904745 | edyn = 44.8583269896119 | ebond = 6.31617841522589 | eexcv = 0 | estk = -137.438851637177 | ehbond = -48.6894778344003 | exstk = -23.5843337641848 | ecoaxstk = 0 | edh = 5.20840035642635 | epot = -198.18808446411 | etot = -153.329757474498
+43800  ekin = 20.9572663752007 |  erot = 21.593115249034 | edyn = 42.5503816242347 | ebond = 7.39984661612469 | eexcv = 0 | estk = -136.26490145102 | ehbond = -49.0401116425554 | exstk = -23.5112014018817 | ecoaxstk = 0 | edh = 5.18799004961516 | epot = -196.228377829717 | etot = -153.677996205483
+43900  ekin = 25.4790962582388 |  erot = 22.5138878357346 | edyn = 47.9929840939734 | ebond = 7.03512987788228 | eexcv = 0 | estk = -136.374720185185 | ehbond = -49.7433092417972 | exstk = -23.9408415465034 | ecoaxstk = 0 | edh = 5.18746614570966 | epot = -197.836274949894 | etot = -149.84329085592
+44000  ekin = 22.4838263130411 |  erot = 22.6566319287145 | edyn = 45.1404582417556 | ebond = 7.49359036805413 | eexcv = 0.0127037852477948 | estk = -134.759018742173 | ehbond = -51.2741294535119 | exstk = -23.7329539530101 | ecoaxstk = 0 | edh = 5.21931345026557 | epot = -197.040494545128 | etot = -151.900036303372
+44100  ekin = 22.0207451072859 |  erot = 22.428710622121 | edyn = 44.4494557294069 | ebond = 6.82696108700083 | eexcv = 0 | estk = -138.173730856654 | ehbond = -49.2697158092233 | exstk = -24.4244675307831 | ecoaxstk = 0 | edh = 5.23263694652548 | epot = -199.808316163134 | etot = -155.358860433727
+44200  ekin = 23.4268873284139 |  erot = 20.1306062119741 | edyn = 43.557493540388 | ebond = 6.9810578534886 | eexcv = 0 | estk = -134.628431234948 | ehbond = -50.1833413184056 | exstk = -24.7264002305389 | ecoaxstk = 0 | edh = 5.22840270413259 | epot = -197.328712226271 | etot = -153.771218685883
+44300  ekin = 23.5091076878496 |  erot = 20.6391289810608 | edyn = 44.1482366689104 | ebond = 7.70447830970244 | eexcv = 0 | estk = -138.065822359434 | ehbond = -48.8074899683486 | exstk = -25.2999614358027 | ecoaxstk = 0 | edh = 5.19918008640414 | epot = -199.269615367479 | etot = -155.121378698568
+44400  ekin = 25.4204251615575 |  erot = 19.6671276832533 | edyn = 45.0875528448108 | ebond = 6.30281091655575 | eexcv = 0.00443708004140596 | estk = -136.881921731354 | ehbond = -49.478820090674 | exstk = -25.3343113592816 | ecoaxstk = 0 | edh = 5.15375054834831 | epot = -200.234054636364 | etot = -155.146501791553
+44500  ekin = 23.7965340663369 |  erot = 19.7251263382815 | edyn = 43.5216604046185 | ebond = 6.31045144545941 | eexcv = 0 | estk = -134.833980180993 | ehbond = -46.4593155927247 | exstk = -22.7273566668567 | ecoaxstk = 0 | edh = 5.13503067676838 | epot = -192.575170318347 | etot = -149.053509913728
+44600  ekin = 21.3779070975339 |  erot = 22.0891238339167 | edyn = 43.4670309314506 | ebond = 6.95730560365619 | eexcv = 0 | estk = -137.27914926723 | ehbond = -45.058516949651 | exstk = -23.6585348553213 | ecoaxstk = 0 | edh = 5.07182572593233 | epot = -193.967069742614 | etot = -150.500038811164
+44700  ekin = 21.9549992075661 |  erot = 20.6955474055423 | edyn = 42.6505466131084 | ebond = 6.58347337399159 | eexcv = 0 | estk = -134.644976239969 | ehbond = -49.3683209329529 | exstk = -23.2719219630248 | ecoaxstk = 0 | edh = 5.0558894938704 | epot = -195.645856268084 | etot = -152.995309654976
+44800  ekin = 21.264827061674 |  erot = 20.327326796413 | edyn = 41.592153858087 | ebond = 6.49647913934193 | eexcv = 0.0861870169867579 | estk = -137.657246514084 | ehbond = -46.6654585684304 | exstk = -24.3786016116075 | ecoaxstk = 0 | edh = 5.05167985393548 | epot = -197.066960683858 | etot = -155.474806825771
+44900  ekin = 22.3460003828468 |  erot = 21.7984085247551 | edyn = 44.1444089076019 | ebond = 7.27223913363661 | eexcv = 0 | estk = -136.024949599044 | ehbond = -48.8528062982326 | exstk = -23.7649957099983 | ecoaxstk = 0 | edh = 5.04706360682122 | epot = -196.323448866817 | etot = -152.179039959215
+45000  ekin = 25.0359183620837 |  erot = 22.0483630994192 | edyn = 47.0842814615029 | ebond = 6.43318945482391 | eexcv = 0 | estk = -134.989508999322 | ehbond = -52.110659706536 | exstk = -22.5239613580284 | ecoaxstk = 0 | edh = 5.08070790917566 | epot = -198.110232699887 | etot = -151.025951238384
+45100  ekin = 20.2986323351827 |  erot = 19.6270615299679 | edyn = 39.9256938651506 | ebond = 6.27912415896252 | eexcv = 0 | estk = -133.231953795702 | ehbond = -52.678477366175 | exstk = -23.6437604318772 | ecoaxstk = 0 | edh = 5.10337007161661 | epot = -198.171697363175 | etot = -158.246003498025
+45200  ekin = 19.8103639928201 |  erot = 20.669241020299 | edyn = 40.4796050131192 | ebond = 7.17198588604723 | eexcv = 0 | estk = -137.198690285218 | ehbond = -52.0213598291426 | exstk = -23.7518299793653 | ecoaxstk = 0 | edh = 5.03463084247299 | epot = -200.765263365206 | etot = -160.285658352087
+45300  ekin = 21.8715060070415 |  erot = 23.2934476732692 | edyn = 45.1649536803107 | ebond = 4.96433919843956 | eexcv = 0 | estk = -136.463251829197 | ehbond = -53.0148546816103 | exstk = -23.6960662080577 | ecoaxstk = 0 | edh = 5.0873635772669 | epot = -203.122469943159 | etot = -157.957516262848
+45400  ekin = 23.0570182652652 |  erot = 21.9931641712574 | edyn = 45.0501824365226 | ebond = 6.72433118370169 | eexcv = 0 | estk = -137.776242524934 | ehbond = -51.0541211540596 | exstk = -23.7576496006333 | ecoaxstk = 0 | edh = 5.08794202613895 | epot = -200.775740069786 | etot = -155.725557633264
+45500  ekin = 23.0353384409463 |  erot = 20.1006343772427 | edyn = 43.135972818189 | ebond = 5.80263725632163 | eexcv = 0 | estk = -135.248022653166 | ehbond = -50.9494594455089 | exstk = -23.4772018217806 | ecoaxstk = 0 | edh = 5.03935068514622 | epot = -198.832695978988 | etot = -155.696723160799
+45600  ekin = 24.6334522481145 |  erot = 22.0774828845947 | edyn = 46.7109351327092 | ebond = 7.3882723135478 | eexcv = 0 | estk = -137.95926742747 | ehbond = -52.8470593020885 | exstk = -24.1090170581259 | ecoaxstk = 0 | edh = 4.9951218228165 | epot = -202.53194965132 | etot = -155.821014518611
+45700  ekin = 24.301625878088 |  erot = 23.9284198334501 | edyn = 48.2300457115381 | ebond = 7.45953524046064 | eexcv = 0 | estk = -138.383240479173 | ehbond = -51.6522398192108 | exstk = -24.5874870155928 | ecoaxstk = 0 | edh = 5.06989743400803 | epot = -202.093534639508 | etot = -153.863488927969
+45800  ekin = 21.6134841691687 |  erot = 22.3916894907766 | edyn = 44.0051736599453 | ebond = 6.980760380228 | eexcv = 0 | estk = -137.860704073278 | ehbond = -49.0992421067841 | exstk = -26.1037852122259 | ecoaxstk = 0 | edh = 4.97849746769504 | epot = -201.104473544365 | etot = -157.09929988442
+45900  ekin = 22.3831647724809 |  erot = 24.0996300626368 | edyn = 46.4827948351177 | ebond = 6.6145125018265 | eexcv = 0 | estk = -136.479675541522 | ehbond = -52.6441885830595 | exstk = -26.330157760081 | ecoaxstk = 0 | edh = 4.92143185933275 | epot = -203.918077523503 | etot = -157.435282688385
+46000  ekin = 23.4787328717317 |  erot = 19.3470485518457 | edyn = 42.8257814235774 | ebond = 8.04890687290008 | eexcv = 0 | estk = -138.814275992086 | ehbond = -49.4846466745709 | exstk = -25.3671678867742 | ecoaxstk = 0 | edh = 4.95753878892459 | epot = -200.659644891606 | etot = -157.833863468029
+46100  ekin = 26.9279660166561 |  erot = 26.0093351440025 | edyn = 52.9373011606586 | ebond = 7.80416369591761 | eexcv = 0 | estk = -140.658297406995 | ehbond = -51.2078242593663 | exstk = -24.291600827972 | ecoaxstk = 0 | edh = 4.93096302637288 | epot = -203.422595772043 | etot = -150.485294611384
+46200  ekin = 23.1650861781164 |  erot = 21.9050989475875 | edyn = 45.0701851257039 | ebond = 7.99045580908226 | eexcv = 0 | estk = -138.887358227676 | ehbond = -48.9315244185398 | exstk = -24.5601987141032 | ecoaxstk = 0 | edh = 4.97903708626017 | epot = -199.409588464977 | etot = -154.339403339273
+46300  ekin = 22.325275440245 |  erot = 22.4349856465601 | edyn = 44.7602610868051 | ebond = 5.97979020358297 | eexcv = 0 | estk = -138.821258914804 | ehbond = -49.9767052907646 | exstk = -23.7986061005192 | ecoaxstk = 0 | edh = 5.06368937718511 | epot = -201.553090725319 | etot = -156.792829638514
+46400  ekin = 21.7225748853313 |  erot = 22.8496766677286 | edyn = 44.5722515530599 | ebond = 6.17954174781481 | eexcv = 0 | estk = -136.597277378575 | ehbond = -52.3958140076373 | exstk = -23.4813581282466 | ecoaxstk = 0 | edh = 5.04029264338397 | epot = -201.25461512326 | etot = -156.6823635702
+46500  ekin = 22.5340182788924 |  erot = 23.8569633251443 | edyn = 46.3909816040367 | ebond = 7.20608366803193 | eexcv = 0 | estk = -137.016544085715 | ehbond = -52.035397723485 | exstk = -24.8566977372051 | ecoaxstk = 0 | edh = 5.05185957153309 | epot = -201.65069630684 | etot = -155.259714702803
+46600  ekin = 21.3986610502595 |  erot = 23.7722731165987 | edyn = 45.1709341668583 | ebond = 6.09451212721129 | eexcv = 0 | estk = -139.23524907049 | ehbond = -51.9796619391938 | exstk = -24.8010789109981 | ecoaxstk = 0 | edh = 4.99863436535365 | epot = -204.922843428117 | etot = -159.751909261259
+46700  ekin = 22.217747325079 |  erot = 22.6885753323582 | edyn = 44.9063226574373 | ebond = 8.11525624308919 | eexcv = 0.0592208616942482 | estk = -140.111644048368 | ehbond = -51.0610116473281 | exstk = -24.7847590588122 | ecoaxstk = 0 | edh = 4.95231205712297 | epot = -202.830625592602 | etot = -157.924302935164
+46800  ekin = 21.3646361355729 |  erot = 24.4560476220253 | edyn = 45.8206837575981 | ebond = 6.66478570109101 | eexcv = 0 | estk = -142.584187648988 | ehbond = -52.7903733248669 | exstk = -23.7585284488699 | ecoaxstk = 0 | edh = 4.96732246529812 | epot = -207.500981256336 | etot = -161.680297498738
+46900  ekin = 18.5179334366339 |  erot = 23.8360248508476 | edyn = 42.3539582874815 | ebond = 6.60701811203612 | eexcv = 0.000830369844578719 | estk = -143.021095934197 | ehbond = -51.1888519118983 | exstk = -23.3912743591285 | ecoaxstk = 0 | edh = 5.03034326173648 | epot = -205.963030461607 | etot = -163.609072174125
+47000  ekin = 20.7998827956296 |  erot = 22.7110174462984 | edyn = 43.510900241928 | ebond = 6.54276516133901 | eexcv = 0 | estk = -140.731841057913 | ehbond = -53.4696127782045 | exstk = -24.5314024352212 | ecoaxstk = 0 | edh = 5.05123128135076 | epot = -207.138859828649 | etot = -163.627959586721
+47100  ekin = 17.9798521335534 |  erot = 19.1207625755612 | edyn = 37.1006147091146 | ebond = 6.96245008079993 | eexcv = 0.0021200975147604 | estk = -140.381853914979 | ehbond = -51.6285910251071 | exstk = -25.4613850600583 | ecoaxstk = 0 | edh = 5.01717798136746 | epot = -205.490081840463 | etot = -168.389467131348
+47200  ekin = 19.9349604645286 |  erot = 22.6244660256174 | edyn = 42.559426490146 | ebond = 6.39492950286604 | eexcv = 0 | estk = -142.293871783048 | ehbond = -52.2287610503682 | exstk = -24.493792378393 | ecoaxstk = 0 | edh = 4.9831709387137 | epot = -207.63832477023 | etot = -165.078898280084
+47300  ekin = 20.1060094907132 |  erot = 22.3629749563297 | edyn = 42.4689844470429 | ebond = 5.78522794492779 | eexcv = 0 | estk = -138.562504714193 | ehbond = -53.0890333716709 | exstk = -25.043189362123 | ecoaxstk = 0 | edh = 4.93820314915175 | epot = -205.971296353907 | etot = -163.502311906864
+47400  ekin = 20.2113625706816 |  erot = 22.6349064774053 | edyn = 42.8462690480869 | ebond = 5.75159205179384 | eexcv = 0 | estk = -138.435069995127 | ehbond = -51.2876945745305 | exstk = -24.6279482962702 | ecoaxstk = 0 | edh = 4.96635877569217 | epot = -203.632762038442 | etot = -160.786492990355
+47500  ekin = 20.2845301726164 |  erot = 22.0508568339092 | edyn = 42.3353870065256 | ebond = 7.50305805349318 | eexcv = 0 | estk = -141.508861773064 | ehbond = -53.0211880230641 | exstk = -23.7879871461808 | ecoaxstk = 0 | edh = 4.96354293423356 | epot = -205.851435954582 | etot = -163.516048948056
+47600  ekin = 21.1204008841519 |  erot = 22.189017656239 | edyn = 43.3094185403909 | ebond = 6.09787687204854 | eexcv = 0 | estk = -137.362493686656 | ehbond = -53.3190405012593 | exstk = -25.1542836968905 | ecoaxstk = 0 | edh = 4.9202982468665 | epot = -204.817642765891 | etot = -161.5082242255
+47700  ekin = 20.5132686598469 |  erot = 21.4976183533198 | edyn = 42.0108870131667 | ebond = 7.10533970085873 | eexcv = 0 | estk = -138.280475094211 | ehbond = -53.6966021780314 | exstk = -26.6335133951004 | ecoaxstk = 0 | edh = 4.82969938530715 | epot = -206.675551581177 | etot = -164.66466456801
+47800  ekin = 21.6871391950487 |  erot = 20.857904526812 | edyn = 42.5450437218608 | ebond = 6.34445929439577 | eexcv = 0 | estk = -137.252198833301 | ehbond = -52.2439787399625 | exstk = -26.1307077971588 | ecoaxstk = 0 | edh = 4.76409424427781 | epot = -204.518331831749 | etot = -161.973288109888
+47900  ekin = 20.9353623769621 |  erot = 23.3062721707298 | edyn = 44.2416345476919 | ebond = 6.32674650085239 | eexcv = 0 | estk = -136.983035440112 | ehbond = -53.0624363011454 | exstk = -25.5223089639875 | ecoaxstk = 0 | edh = 4.78376486428368 | epot = -204.457269340109 | etot = -160.215634792417
+48000  ekin = 22.2269378408016 |  erot = 22.609003839923 | edyn = 44.8359416807245 | ebond = 5.84750825656105 | eexcv = 0 | estk = -137.417048450445 | ehbond = -50.9160294776094 | exstk = -26.271793702595 | ecoaxstk = 0 | edh = 4.81029754006333 | epot = -203.947065834025 | etot = -159.111124153301
+48100  ekin = 21.4369706093232 |  erot = 20.6824726153231 | edyn = 42.1194432246464 | ebond = 6.60929668684977 | eexcv = 0 | estk = -135.329469286114 | ehbond = -53.8970413084814 | exstk = -24.1375641016631 | ecoaxstk = 0 | edh = 4.77859336180793 | epot = -201.976184647601 | etot = -159.856741422954
+48200  ekin = 24.804118992084 |  erot = 22.706375557531 | edyn = 47.510494549615 | ebond = 7.25221815447133 | eexcv = 0 | estk = -137.960097335761 | ehbond = -52.3703111731132 | exstk = -24.9231820461838 | ecoaxstk = 0 | edh = 4.78784406437006 | epot = -203.213528336217 | etot = -155.703033786602
+48300  ekin = 25.2615032525951 |  erot = 22.2716785088524 | edyn = 47.5331817614476 | ebond = 6.47148380455858 | eexcv = 0 | estk = -135.464820437282 | ehbond = -52.965505471942 | exstk = -25.3467381521918 | ecoaxstk = 0 | edh = 4.75086247720627 | epot = -202.554717779651 | etot = -155.021536018204
+48400  ekin = 21.9874236800845 |  erot = 25.7075244991006 | edyn = 47.6949481791851 | ebond = 7.22964065350572 | eexcv = 0 | estk = -136.967454963288 | ehbond = -51.9050138360802 | exstk = -24.5957379513616 | ecoaxstk = 0 | edh = 4.78339134665562 | epot = -201.455174750568 | etot = -153.760226571383
+48500  ekin = 22.1296377749839 |  erot = 21.8055180041761 | edyn = 43.9351557791599 | ebond = 5.66308131483761 | eexcv = 0 | estk = -135.259068203656 | ehbond = -53.4132701192082 | exstk = -25.3760332267155 | ecoaxstk = 0 | edh = 4.80834682094656 | epot = -203.576943413795 | etot = -159.641787634635
+48600  ekin = 22.1582408829843 |  erot = 23.1656246740324 | edyn = 45.3238655570167 | ebond = 7.00558446403896 | eexcv = 0 | estk = -135.430795118976 | ehbond = -52.9599636201723 | exstk = -25.4054165072531 | ecoaxstk = 0 | edh = 4.7848295953458 | epot = -202.005761187016 | etot = -156.68189563
+48700  ekin = 23.5528600024334 |  erot = 21.9967328770296 | edyn = 45.549592879463 | ebond = 7.10684474404237 | eexcv = 0 | estk = -139.100683786892 | ehbond = -57.0269408399007 | exstk = -24.2336072150617 | ecoaxstk = 0 | edh = 4.75181091539323 | epot = -208.502576182419 | etot = -162.952983302956
+48800  ekin = 23.4507663153143 |  erot = 23.7311021496976 | edyn = 47.1818684650118 | ebond = 7.50808895964749 | eexcv = 0 | estk = -136.467140434927 | ehbond = -56.1625420990601 | exstk = -25.0308289445238 | ecoaxstk = 0 | edh = 4.75664517215367 | epot = -205.395777346709 | etot = -158.213908881698
+48900  ekin = 22.5329693263928 |  erot = 19.9959514869507 | edyn = 42.5289208133435 | ebond = 6.14914012323816 | eexcv = 0 | estk = -133.934341146996 | ehbond = -53.8262240729887 | exstk = -25.0155282012696 | ecoaxstk = 0 | edh = 4.75816337119907 | epot = -201.868789926817 | etot = -159.339869113473
+49000  ekin = 23.3365856015249 |  erot = 20.7762609986145 | edyn = 44.1128466001394 | ebond = 7.79431235344329 | eexcv = 0 | estk = -139.861494229773 | ehbond = -53.0936296105418 | exstk = -24.1809524171688 | ecoaxstk = 0 | edh = 4.8087313404119 | epot = -204.533032563628 | etot = -160.420185963489
+49100  ekin = 24.15589216043 |  erot = 22.1323036629744 | edyn = 46.2881958234044 | ebond = 6.24244346280417 | eexcv = 0 | estk = -135.152317608118 | ehbond = -53.0798241545083 | exstk = -24.9673102027204 | ecoaxstk = 0 | edh = 4.83716760476042 | epot = -202.119840897782 | etot = -155.831645074377
+49200  ekin = 22.626677877085 |  erot = 23.2006107549739 | edyn = 45.8272886320589 | ebond = 6.41588253493549 | eexcv = 0 | estk = -133.929040829631 | ehbond = -54.154721195378 | exstk = -25.7697600007188 | ecoaxstk = 0 | edh = 4.82883010952257 | epot = -202.60880938127 | etot = -156.781520749211
+49300  ekin = 23.8506207017318 |  erot = 22.854089211347 | edyn = 46.7047099130788 | ebond = 8.19675046563269 | eexcv = 0.0074183211934959 | estk = -134.090089098604 | ehbond = -55.6873377702126 | exstk = -26.7346871723006 | ecoaxstk = 0 | edh = 4.93009672316221 | epot = -203.377848531128 | etot = -156.673138618049
+49400  ekin = 24.6471779218666 |  erot = 21.8131035080131 | edyn = 46.4602814298797 | ebond = 7.02831197247394 | eexcv = 0 | estk = -138.072875555997 | ehbond = -51.4715656994941 | exstk = -24.0067231844484 | ecoaxstk = 0 | edh = 4.91493788670209 | epot = -201.607914580764 | etot = -155.147633150884
+49500  ekin = 24.9168866783186 |  erot = 19.7267216602192 | edyn = 44.6436083385378 | ebond = 6.3426783347251 | eexcv = 0 | estk = -136.933080445649 | ehbond = -51.6152349422016 | exstk = -24.5285697055428 | ecoaxstk = 0 | edh = 4.94162206328609 | epot = -201.792584695383 | etot = -157.148976356845
+49600  ekin = 25.7855880002404 |  erot = 21.3191817515609 | edyn = 47.1047697518013 | ebond = 8.64637783786455 | eexcv = 0 | estk = -135.314262540738 | ehbond = -53.6272385457179 | exstk = -24.8304806590968 | ecoaxstk = 0 | edh = 4.94992346721697 | epot = -200.175680440472 | etot = -153.07091068867
+49700  ekin = 24.9019371453968 |  erot = 19.9764067326811 | edyn = 44.8783438780778 | ebond = 6.86237763974978 | eexcv = 0 | estk = -135.840785014722 | ehbond = -51.0943978655591 | exstk = -24.8078661221681 | ecoaxstk = 0 | edh = 5.04061496493664 | epot = -199.840056397762 | etot = -154.961712519685
+49800  ekin = 24.536811738697 |  erot = 19.5605391717232 | edyn = 44.0973509104202 | ebond = 7.35648446678857 | eexcv = 0 | estk = -138.42407261625 | ehbond = -54.4286339167451 | exstk = -24.9956576098052 | ecoaxstk = 0 | edh = 4.98266578299201 | epot = -205.50921389302 | etot = -161.4118629826
+49900  ekin = 20.979992541747 |  erot = 21.2255042787518 | edyn = 42.2054968204987 | ebond = 7.71882889390682 | eexcv = 0 | estk = -136.388300707418 | ehbond = -50.6827902076504 | exstk = -24.2536921658815 | ecoaxstk = 0 | edh = 4.93520379510615 | epot = -198.670750391937 | etot = -156.465253571438
+50000  ekin = 21.7764528429513 |  erot = 21.2371933990211 | edyn = 43.0136462419724 | ebond = 7.17984146601744 | eexcv = 0 | estk = -136.167565643968 | ehbond = -52.8615553319663 | exstk = -25.1883220702596 | ecoaxstk = 0 | edh = 4.91514083375183 | epot = -202.122460746425 | etot = -159.108814504453
+50100  ekin = 22.7137831999314 |  erot = 23.0756446788198 | edyn = 45.7894278787512 | ebond = 6.6601915527107 | eexcv = 0 | estk = -134.982365180359 | ehbond = -54.4725243260256 | exstk = -24.4372782333284 | ecoaxstk = 0 | edh = 4.90976582860946 | epot = -202.322210358392 | etot = -156.532782479641
+50200  ekin = 20.7864679667122 |  erot = 20.0518548092484 | edyn = 40.8383227759606 | ebond = 7.40497624226323 | eexcv = 0 | estk = -138.85632565448 | ehbond = -52.608691119234 | exstk = -23.6109633298898 | ecoaxstk = 0 | edh = 5.00100449786107 | epot = -202.669999363479 | etot = -161.831676587519
+50300  ekin = 20.9049166200156 |  erot = 20.5939235887382 | edyn = 41.4988402087538 | ebond = 6.94504326103557 | eexcv = 0 | estk = -136.737345920296 | ehbond = -53.2958408251379 | exstk = -24.614100100295 | ecoaxstk = 0 | edh = 4.93174786980644 | epot = -202.770495714887 | etot = -161.271655506133
+50400  ekin = 20.3311841534879 |  erot = 23.1924610669724 | edyn = 43.5236452204603 | ebond = 7.3076354886493 | eexcv = 0 | estk = -139.165337192485 | ehbond = -51.8030526991387 | exstk = -25.6069462308672 | ecoaxstk = 0 | edh = 4.8989543850429 | epot = -204.368746248799 | etot = -160.845101028339
+50500  ekin = 20.8106402797274 |  erot = 20.7132953490355 | edyn = 41.5239356287629 | ebond = 6.57912629151304 | eexcv = 0 | estk = -137.138081048252 | ehbond = -51.0757032560997 | exstk = -25.1966803866906 | ecoaxstk = 0 | edh = 4.9124897892104 | epot = -201.918848610319 | etot = -160.394912981556
+50600  ekin = 21.8615620461991 |  erot = 23.4913613208628 | edyn = 45.3529233670619 | ebond = 5.6326332845197 | eexcv = 0 | estk = -138.440643705219 | ehbond = -53.2470606098851 | exstk = -24.9743605131443 | ecoaxstk = 0 | edh = 4.88868863405371 | epot = -206.140742909675 | etot = -160.787819542614
+50700  ekin = 21.1999217652624 |  erot = 21.262380541992 | edyn = 42.4623023072544 | ebond = 5.99116789105704 | eexcv = 0 | estk = -137.339406589358 | ehbond = -54.9497598115256 | exstk = -25.8423256026043 | ecoaxstk = 0 | edh = 4.88491801276534 | epot = -207.255406099665 | etot = -164.793103792411
+50800  ekin = 18.9503841700733 |  erot = 22.9243153583772 | edyn = 41.8746995284505 | ebond = 7.14082371379087 | eexcv = 0.071082739375595 | estk = -139.419754471172 | ehbond = -53.8804781189508 | exstk = -23.3804655645069 | ecoaxstk = 0 | edh = 4.93553163143568 | epot = -204.533260070027 | etot = -162.658560541577
+50900  ekin = 20.102673472654 |  erot = 25.2909512090979 | edyn = 45.3936246817519 | ebond = 6.35692984626008 | eexcv = 0 | estk = -138.46599126746 | ehbond = -53.1014267066627 | exstk = -26.247630546711 | ecoaxstk = 0 | edh = 4.87704838421777 | epot = -206.581070290356 | etot = -161.187445608604
+51000  ekin = 21.861380534143 |  erot = 22.3275268635665 | edyn = 44.1889073977095 | ebond = 6.24216110665853 | eexcv = 0 | estk = -140.781936676434 | ehbond = -53.337190218267 | exstk = -23.292685605272 | ecoaxstk = 0 | edh = 4.91723868183259 | epot = -206.252412711482 | etot = -162.063505313772
+51100  ekin = 19.3736559600083 |  erot = 24.2088485174021 | edyn = 43.5825044774104 | ebond = 6.94076169949773 | eexcv = 0 | estk = -140.106938543924 | ehbond = -55.9943237979264 | exstk = -23.8387957416422 | ecoaxstk = 0 | edh = 4.9708218040843 | epot = -208.02847457991 | etot = -164.4459701025
+51200  ekin = 20.5234553123111 |  erot = 23.9869455523194 | edyn = 44.5104008646305 | ebond = 7.37028734747281 | eexcv = 0 | estk = -139.046982555862 | ehbond = -55.2420286560248 | exstk = -24.4126687061867 | ecoaxstk = 0 | edh = 4.97438882938867 | epot = -206.357003741212 | etot = -161.846602876582
+51300  ekin = 23.4262492196517 |  erot = 21.9551001425111 | edyn = 45.3813493621628 | ebond = 7.95067756826791 | eexcv = 0 | estk = -140.488354975929 | ehbond = -54.6047864255534 | exstk = -24.2842728761701 | ecoaxstk = 0 | edh = 4.93031148406151 | epot = -206.496425225323 | etot = -161.11507586316
+51400  ekin = 20.6446334326486 |  erot = 23.1102668887954 | edyn = 43.754900321444 | ebond = 7.49981579423597 | eexcv = 0 | estk = -139.729051669658 | ehbond = -54.0572480328872 | exstk = -23.2794797405476 | ecoaxstk = 0 | edh = 5.00620631703155 | epot = -204.559757331826 | etot = -160.804857010382
+51500  ekin = 21.538661269633 |  erot = 22.3006601760159 | edyn = 43.8393214456489 | ebond = 6.38087348952513 | eexcv = 0 | estk = -137.969799080158 | ehbond = -52.2848611527725 | exstk = -25.2878016071297 | ecoaxstk = 0 | edh = 4.91641258078635 | epot = -204.245175769749 | etot = -160.4058543241
+51600  ekin = 21.7145880909901 |  erot = 23.6754113266355 | edyn = 45.3899994176256 | ebond = 8.10372182720707 | eexcv = 0 | estk = -140.181121977543 | ehbond = -54.3883619947431 | exstk = -22.5387257365789 | ecoaxstk = 0 | edh = 4.89308283492758 | epot = -204.111405046731 | etot = -158.721405629105
+51700  ekin = 20.9926735386619 |  erot = 22.852359089779 | edyn = 43.8450326284409 | ebond = 6.81322956163788 | eexcv = 0 | estk = -139.600842061655 | ehbond = -49.5960691148392 | exstk = -24.3928785459709 | ecoaxstk = 0 | edh = 4.91963431869629 | epot = -201.856925842131 | etot = -158.01189321369
+51800  ekin = 24.1734824012138 |  erot = 23.78564097776 | edyn = 47.9591233789738 | ebond = 6.74072255683793 | eexcv = 0.069852122551592 | estk = -140.334936023627 | ehbond = -53.6643859797361 | exstk = -25.0237905523758 | ecoaxstk = 0 | edh = 4.84331843216681 | epot = -207.369219444182 | etot = -159.410096065209
+51900  ekin = 21.728046527306 |  erot = 20.7007528481013 | edyn = 42.4287993754072 | ebond = 6.57906475461273 | eexcv = 0 | estk = -139.594993154793 | ehbond = -51.4200989221408 | exstk = -26.3582552964298 | ecoaxstk = 0 | edh = 4.82600674687064 | epot = -205.96827587188 | etot = -163.539476496473
+52000  ekin = 19.1851271021991 |  erot = 23.6489264402687 | edyn = 42.8340535424678 | ebond = 6.89116387801607 | eexcv = 0 | estk = -139.462199723871 | ehbond = -51.8990552646052 | exstk = -23.9503885298731 | ecoaxstk = 0 | edh = 4.82124409701913 | epot = -203.599235543314 | etot = -160.765182000847
+52100  ekin = 21.2257531397218 |  erot = 21.8129028174161 | edyn = 43.0386559571379 | ebond = 8.68716670800919 | eexcv = 0 | estk = -138.571084978988 | ehbond = -54.7894657784714 | exstk = -24.9386825966219 | ecoaxstk = 0 | edh = 4.77887069181606 | epot = -204.833195954256 | etot = -161.794539997118
+52200  ekin = 20.4975742122278 |  erot = 21.8135995005607 | edyn = 42.3111737127885 | ebond = 6.18607858813832 | eexcv = 0 | estk = -138.753607564198 | ehbond = -53.6940626714591 | exstk = -24.315444436419 | ecoaxstk = 0 | edh = 4.80512389532223 | epot = -205.771912188616 | etot = -163.460738475827
+52300  ekin = 18.1928028330439 |  erot = 21.6195192746691 | edyn = 39.8123221077131 | ebond = 6.04588212459961 | eexcv = 0 | estk = -138.839948436138 | ehbond = -54.251791586825 | exstk = -22.9714242942625 | ecoaxstk = 0 | edh = 4.86062072924478 | epot = -205.156661463381 | etot = -165.344339355668
+52400  ekin = 22.4996262392006 |  erot = 24.6801786946112 | edyn = 47.1798049338118 | ebond = 6.07477121291939 | eexcv = 0 | estk = -137.642983981047 | ehbond = -51.7781955418781 | exstk = -25.6414435568934 | ecoaxstk = 0 | edh = 4.82534100322639 | epot = -204.162510863672 | etot = -156.98270592986
+52500  ekin = 22.6481229854142 |  erot = 21.6813860281619 | edyn = 44.3295090135761 | ebond = 7.40935781702033 | eexcv = 0 | estk = -135.105413910857 | ehbond = -53.997337578506 | exstk = -24.5152875873234 | ecoaxstk = 0 | edh = 4.94012885399553 | epot = -201.268552405671 | etot = -156.939043392095
+52600  ekin = 21.683387092898 |  erot = 22.5842153617478 | edyn = 44.2676024546458 | ebond = 7.76093847369931 | eexcv = 0 | estk = -137.180602348243 | ehbond = -54.3024134678301 | exstk = -23.6296563134078 | ecoaxstk = 0 | edh = 4.91983313260646 | epot = -202.431900523175 | etot = -158.164298068529
+52700  ekin = 21.6829161625037 |  erot = 23.4952465087082 | edyn = 45.1781626712119 | ebond = 7.36595092898829 | eexcv = 0 | estk = -137.775436168804 | ehbond = -53.7344097222298 | exstk = -24.1668694342232 | ecoaxstk = 0 | edh = 4.92353847883747 | epot = -203.387225917431 | etot = -158.20906324622
+52800  ekin = 22.0817479259308 |  erot = 24.1751291745098 | edyn = 46.2568771004406 | ebond = 6.87574648772095 | eexcv = 0 | estk = -137.233001726317 | ehbond = -47.2403111416504 | exstk = -26.1980926733175 | ecoaxstk = 0 | edh = 5.0332697805652 | epot = -198.762389272999 | etot = -152.505512172558
+52900  ekin = 23.1084231267306 |  erot = 25.5023832935023 | edyn = 48.6108064202329 | ebond = 6.37323013574464 | eexcv = 0 | estk = -139.403592797219 | ehbond = -49.3088885067758 | exstk = -25.7957286329386 | ecoaxstk = 0 | edh = 5.03398395575496 | epot = -203.100995845434 | etot = -154.490189425201
+53000  ekin = 23.0227750836206 |  erot = 24.5432753105969 | edyn = 47.5660503942175 | ebond = 6.63831703314745 | eexcv = 0 | estk = -139.822787123519 | ehbond = -51.083652033906 | exstk = -24.6334634107603 | ecoaxstk = 0 | edh = 4.97396214905164 | epot = -203.927623385986 | etot = -156.361572991769
+53100  ekin = 21.9738317308487 |  erot = 23.9386120110357 | edyn = 45.9124437418844 | ebond = 7.14129573903706 | eexcv = 0 | estk = -136.787246112172 | ehbond = -51.5394780368524 | exstk = -25.3330773822287 | ecoaxstk = 0 | edh = 4.93594678936905 | epot = -201.582559002846 | etot = -155.670115260962
+53200  ekin = 22.5338465197588 |  erot = 21.7841199185391 | edyn = 44.3179664382978 | ebond = 7.80695315444041 | eexcv = 0 | estk = -138.932320925419 | ehbond = -51.8310464893931 | exstk = -24.6248931711544 | ecoaxstk = 0 | edh = 4.93750346740781 | epot = -202.643803964118 | etot = -158.32583752582
+53300  ekin = 23.4604598787593 |  erot = 22.0589705918209 | edyn = 45.5194304705802 | ebond = 6.1633086697654 | eexcv = 0 | estk = -138.353225078307 | ehbond = -52.3726768117728 | exstk = -24.308329138508 | ecoaxstk = 0 | edh = 4.94376135781064 | epot = -203.927161001012 | etot = -158.407730530432
+53400  ekin = 23.2927076575669 |  erot = 20.7398191292151 | edyn = 44.0325267867819 | ebond = 7.24082694612832 | eexcv = 0 | estk = -137.649290485595 | ehbond = -53.7958448494846 | exstk = -23.9575254414949 | ecoaxstk = 0 | edh = 4.9347689161446 | epot = -203.227064914302 | etot = -159.19453812752
+53500  ekin = 23.2614686248707 |  erot = 23.1354987841403 | edyn = 46.396967409011 | ebond = 5.47951679188555 | eexcv = 0 | estk = -137.47878171571 | ehbond = -49.4908814406454 | exstk = -24.7872660578136 | ecoaxstk = 0 | edh = 4.95195905664791 | epot = -201.325453365635 | etot = -154.928485956624
+53600  ekin = 25.3887561576512 |  erot = 19.4274766609062 | edyn = 44.8162328185574 | ebond = 7.4925982520221 | eexcv = 0 | estk = -139.925017937651 | ehbond = -54.0667245169551 | exstk = -24.373267863771 | ecoaxstk = 0 | edh = 4.92380697359257 | epot = -205.948605092762 | etot = -161.132372274205
+53700  ekin = 24.8769680920325 |  erot = 20.6250081592948 | edyn = 45.5019762513273 | ebond = 5.76411895390201 | eexcv = 0 | estk = -138.784383882459 | ehbond = -51.3448704264558 | exstk = -24.8514450972433 | ecoaxstk = 0 | edh = 4.84635426450903 | epot = -204.370226187748 | etot = -158.86824993642
+53800  ekin = 21.0782128167051 |  erot = 20.9591219460326 | edyn = 42.0373347627377 | ebond = 7.25768380227992 | eexcv = 0 | estk = -137.327652235271 | ehbond = -52.1682545850174 | exstk = -25.2687734273937 | ecoaxstk = 0 | edh = 4.83962329744391 | epot = -202.667373147959 | etot = -160.630038385221
+53900  ekin = 21.5970671267729 |  erot = 21.0588226370972 | edyn = 42.6558897638702 | ebond = 6.49814846564857 | eexcv = 0 | estk = -139.804595705347 | ehbond = -54.8835752570062 | exstk = -24.1880900507858 | ecoaxstk = 0 | edh = 4.85540412210363 | epot = -207.522708425387 | etot = -164.866818661517
+54000  ekin = 21.5264816085903 |  erot = 20.780126264505 | edyn = 42.3066078730954 | ebond = 6.37675114157093 | eexcv = 0 | estk = -140.628011531296 | ehbond = -55.079423374043 | exstk = -25.7793280975839 | ecoaxstk = 0 | edh = 4.76584354495845 | epot = -210.344168316393 | etot = -168.037560443298
+54100  ekin = 22.4880483966853 |  erot = 23.1129098531205 | edyn = 45.6009582498057 | ebond = 6.78111902395306 | eexcv = 0 | estk = -139.913333013909 | ehbond = -53.4578336276916 | exstk = -25.9672008112326 | ecoaxstk = 0 | edh = 4.81797665610967 | epot = -207.73927177277 | etot = -162.138313522964
+54200  ekin = 20.0748301768201 |  erot = 21.573864694776 | edyn = 41.6486948715961 | ebond = 6.88457083923 | eexcv = 0 | estk = -137.412487928631 | ehbond = -54.160537490815 | exstk = -23.199896207897 | ecoaxstk = 0 | edh = 4.91726369571841 | epot = -202.971087092395 | etot = -161.322392220799
+54300  ekin = 21.7292905299498 |  erot = 24.0238916298563 | edyn = 45.7531821598061 | ebond = 7.36851062920892 | eexcv = 0 | estk = -135.969870132456 | ehbond = -50.4269022668644 | exstk = -24.9512449075047 | ecoaxstk = 0 | edh = 4.9168517082159 | epot = -199.062654969401 | etot = -153.309472809595
+54400  ekin = 23.7739744261028 |  erot = 22.1676768301449 | edyn = 45.9416512562477 | ebond = 6.59073213806274 | eexcv = 0 | estk = -138.812153096589 | ehbond = -53.4776157588312 | exstk = -24.3634245508053 | ecoaxstk = 0 | edh = 4.9359874052819 | epot = -205.126473862881 | etot = -159.184822606633
+54500  ekin = 19.2634249957658 |  erot = 23.504232863414 | edyn = 42.7676578591798 | ebond = 7.69872452858412 | eexcv = 0 | estk = -135.030187553149 | ehbond = -54.0284573676762 | exstk = -24.6655603221271 | ecoaxstk = 0 | edh = 4.89672457967235 | epot = -201.128756134695 | etot = -158.361098275516
+54600  ekin = 23.46251250609 |  erot = 22.3169069842526 | edyn = 45.7794194903426 | ebond = 5.77982936990574 | eexcv = 0 | estk = -139.868415853559 | ehbond = -53.785467935131 | exstk = -23.7632270349197 | ecoaxstk = 0 | edh = 4.8115878646795 | epot = -206.825693589024 | etot = -161.046274098682
+54700  ekin = 24.0490417050365 |  erot = 20.4744296256527 | edyn = 44.5234713306893 | ebond = 7.93920439972432 | eexcv = 0 | estk = -137.171859100102 | ehbond = -53.1741718284982 | exstk = -23.8684083841455 | ecoaxstk = 0 | edh = 4.83970124052249 | epot = -201.435533672499 | etot = -156.912062341809
+54800  ekin = 21.4168616319924 |  erot = 22.0351011599106 | edyn = 43.451962791903 | ebond = 7.56454697185157 | eexcv = 0 | estk = -137.556934585766 | ehbond = -52.9324913050282 | exstk = -24.9520114759935 | ecoaxstk = 0 | edh = 4.83262043610755 | epot = -203.044269958828 | etot = -159.592307166925
+54900  ekin = 22.189795505333 |  erot = 20.8530923495292 | edyn = 43.0428878548622 | ebond = 7.37851606992762 | eexcv = 0 | estk = -134.159098786267 | ehbond = -55.0903833375971 | exstk = -23.5660417107861 | ecoaxstk = 0 | edh = 4.89435941724905 | epot = -200.542648347473 | etot = -157.499760492611
+55000  ekin = 22.6344306599267 |  erot = 22.1714351048833 | edyn = 44.80586576481 | ebond = 8.94317860756132 | eexcv = 0 | estk = -137.467775949365 | ehbond = -51.7805745499542 | exstk = -24.2233499744017 | ecoaxstk = 0 | edh = 4.8282344829141 | epot = -199.700287383245 | etot = -154.894421618435
+55100  ekin = 20.7458035807459 |  erot = 24.3952845420473 | edyn = 45.1410881227931 | ebond = 6.54689420767434 | eexcv = 0 | estk = -135.160031545655 | ehbond = -52.5064394348364 | exstk = -25.7206367856565 | ecoaxstk = 0 | edh = 4.78802148085516 | epot = -202.052192077619 | etot = -156.911103954826
+55200  ekin = 22.3789724185559 |  erot = 22.7174753444799 | edyn = 45.0964477630358 | ebond = 5.09790780353612 | eexcv = 0 | estk = -135.111977524592 | ehbond = -52.8520587364685 | exstk = -25.7677432699814 | ecoaxstk = 0 | edh = 4.76365345247791 | epot = -203.870218275028 | etot = -158.773770511992
+55300  ekin = 24.4124904260256 |  erot = 20.2062804361266 | edyn = 44.6187708621522 | ebond = 7.15677020609385 | eexcv = 0 | estk = -136.26340636899 | ehbond = -55.2509245914079 | exstk = -24.3858263665467 | ecoaxstk = 0 | edh = 4.8141603619858 | epot = -203.929226758865 | etot = -159.310455896712
+55400  ekin = 24.1489026220506 |  erot = 22.8127033525362 | edyn = 46.9616059745867 | ebond = 8.42544482420058 | eexcv = 0 | estk = -135.701898867578 | ehbond = -56.2949143586583 | exstk = -25.3621371143489 | ecoaxstk = 0 | edh = 4.74769588705149 | epot = -204.185809629333 | etot = -157.224203654746
+55500  ekin = 24.3631266060018 |  erot = 19.1148164246574 | edyn = 43.4779430306591 | ebond = 7.69254710939005 | eexcv = 0 | estk = -135.781476843469 | ehbond = -55.4649645878895 | exstk = -24.9377799146745 | ecoaxstk = 0 | edh = 4.74466280644438 | epot = -203.747011430198 | etot = -160.269068399539
+55600  ekin = 23.5181684910066 |  erot = 20.935425800789 | edyn = 44.4535942917955 | ebond = 7.797060452995 | eexcv = 0 | estk = -139.257140449579 | ehbond = -52.0313074767569 | exstk = -25.0387358923542 | ecoaxstk = 0 | edh = 4.7718568987384 | epot = -203.758266466957 | etot = -159.304672175162
+55700  ekin = 23.1489786559903 |  erot = 24.7332726552302 | edyn = 47.8822513112205 | ebond = 6.75716348471451 | eexcv = 0 | estk = -138.400626913132 | ehbond = -54.9257221615268 | exstk = -23.2139986230601 | ecoaxstk = 0 | edh = 4.82590784150891 | epot = -204.957276371496 | etot = -157.075025060275
+55800  ekin = 21.7310784433003 |  erot = 23.1866776517472 | edyn = 44.9177560950475 | ebond = 8.21340668939684 | eexcv = 0 | estk = -136.494806654556 | ehbond = -55.7067894128386 | exstk = -25.9498709612089 | ecoaxstk = 0 | edh = 4.73738932397772 | epot = -205.200671015229 | etot = -160.282914920182
+55900  ekin = 22.3134088669988 |  erot = 22.1039971860275 | edyn = 44.4174060530262 | ebond = 7.29471250037796 | eexcv = 0 | estk = -135.488254786159 | ehbond = -53.456460828414 | exstk = -23.9256020627703 | ecoaxstk = 0 | edh = 4.76815018832993 | epot = -200.807454988635 | etot = -156.390048935609
+56000  ekin = 20.8851447936954 |  erot = 23.2963777840915 | edyn = 44.181522577787 | ebond = 6.08424360313764 | eexcv = 0 | estk = -138.189300166735 | ehbond = -53.3676107622983 | exstk = -23.7846494173285 | ecoaxstk = 0 | edh = 4.85027279524178 | epot = -204.407043947982 | etot = -160.225521370195
+56100  ekin = 20.0584562072709 |  erot = 22.1127285733963 | edyn = 42.1711847806672 | ebond = 7.98503855469603 | eexcv = 0.484236680286567 | estk = -132.604470633743 | ehbond = -53.5837888160451 | exstk = -25.2020249141797 | ecoaxstk = 0 | edh = 4.88976902077011 | epot = -198.031240108215 | etot = -155.860055327548
+56200  ekin = 21.4919054026049 |  erot = 22.9130224131025 | edyn = 44.4049278157075 | ebond = 6.5836003701545 | eexcv = 0 | estk = -135.372386673821 | ehbond = -52.065387571071 | exstk = -24.6602547713725 | ecoaxstk = 0 | edh = 4.88544785822098 | epot = -200.628980787889 | etot = -156.224052972181
+56300  ekin = 21.8338034414359 |  erot = 20.3818316949467 | edyn = 42.2156351363826 | ebond = 5.97023384002213 | eexcv = 0 | estk = -136.713459538331 | ehbond = -52.5074603011614 | exstk = -23.6846104595309 | ecoaxstk = 0 | edh = 4.84734701741373 | epot = -202.087949441587 | etot = -159.872314305205
+56400  ekin = 21.4349163379836 |  erot = 22.5667087391789 | edyn = 44.0016250771625 | ebond = 6.52000321825205 | eexcv = 0.320076078837633 | estk = -135.336132735258 | ehbond = -56.2813391350449 | exstk = -24.2201003999959 | ecoaxstk = 0 | edh = 4.87004400032059 | epot = -204.127448972889 | etot = -160.125823895726
+56500  ekin = 20.1804235148444 |  erot = 21.0862385690335 | edyn = 41.2666620838779 | ebond = 8.18755454298115 | eexcv = 0.0235220462451983 | estk = -134.282345081418 | ehbond = -52.2626640744694 | exstk = -25.0501220114478 | ecoaxstk = 0 | edh = 4.92065109241663 | epot = -198.463403485692 | etot = -157.196741401815
+56600  ekin = 22.8172105311969 |  erot = 22.4684380224647 | edyn = 45.2856485536617 | ebond = 7.86066207709019 | eexcv = 0 | estk = -138.259367944998 | ehbond = -54.5389688392222 | exstk = -25.1874655597043 | ecoaxstk = 0 | edh = 4.87818903506294 | epot = -205.246951231772 | etot = -159.96130267811
+56700  ekin = 20.9979213050612 |  erot = 23.0915498532853 | edyn = 44.0894711583464 | ebond = 6.64347356669913 | eexcv = 0 | estk = -136.131754780108 | ehbond = -55.8970819945443 | exstk = -25.1074525325413 | ecoaxstk = 0 | edh = 4.85168578779558 | epot = -205.641129952699 | etot = -161.551658794352
+56800  ekin = 22.4223958572926 |  erot = 22.2814267008193 | edyn = 44.7038225581119 | ebond = 7.13543410327213 | eexcv = 0 | estk = -138.212727530676 | ehbond = -54.5938553314871 | exstk = -25.0881086617211 | ecoaxstk = 0 | edh = 4.84258614923865 | epot = -205.916671271373 | etot = -161.212848713261
+56900  ekin = 22.838646230634 |  erot = 20.7133711851697 | edyn = 43.5520174158037 | ebond = 6.9738161914741 | eexcv = 0.0610641123722928 | estk = -138.021086544862 | ehbond = -54.2703903553436 | exstk = -23.7949715613344 | ecoaxstk = 0 | edh = 4.84989338250972 | epot = -204.201674775184 | etot = -160.64965735938
+57000  ekin = 23.4280801480764 |  erot = 20.2911371577374 | edyn = 43.7192173058139 | ebond = 7.45539224255164 | eexcv = 0 | estk = -139.639628093095 | ehbond = -51.1155172779264 | exstk = -24.6911502467139 | ecoaxstk = 0 | edh = 4.86544089475852 | epot = -203.125462480425 | etot = -159.406245174612
+57100  ekin = 23.7187705045702 |  erot = 22.6448500810869 | edyn = 46.363620585657 | ebond = 7.76708783647515 | eexcv = 0 | estk = -136.73056445765 | ehbond = -51.5476433622731 | exstk = -23.6109964783588 | ecoaxstk = 0 | edh = 4.89753585076457 | epot = -199.224580611042 | etot = -152.860960025385
+57200  ekin = 22.6287285767819 |  erot = 23.974576075695 | edyn = 46.6033046524769 | ebond = 6.54269658375745 | eexcv = 0 | estk = -139.575525853974 | ehbond = -52.6294710556139 | exstk = -25.7349587186896 | ecoaxstk = 0 | edh = 4.84027219014325 | epot = -206.556986854377 | etot = -159.9536822019
+57300  ekin = 23.2762496183295 |  erot = 21.6163713184973 | edyn = 44.8926209368268 | ebond = 6.68218513220091 | eexcv = 0 | estk = -136.247043650082 | ehbond = -52.6114890156389 | exstk = -23.9509986888451 | ecoaxstk = 0 | edh = 4.90553120021699 | epot = -201.221815022148 | etot = -156.329194085321
+57400  ekin = 22.2359638196512 |  erot = 21.586454027306 | edyn = 43.8224178469571 | ebond = 7.3027394264757 | eexcv = 0 | estk = -139.027895029101 | ehbond = -54.7518542796573 | exstk = -24.2399394117633 | ecoaxstk = 0 | edh = 4.97433244608787 | epot = -205.742616847958 | etot = -161.920199001001
+57500  ekin = 22.8741420099585 |  erot = 20.8364642783558 | edyn = 43.7106062883143 | ebond = 6.63329780645492 | eexcv = 0 | estk = -138.787602249414 | ehbond = -56.6815252063805 | exstk = -24.4748616461193 | ecoaxstk = 0 | edh = 4.99901661920549 | epot = -208.311674676254 | etot = -164.601068387939
+57600  ekin = 21.9134667454798 |  erot = 21.5753346385274 | edyn = 43.4888013840072 | ebond = 7.62598854984537 | eexcv = 0 | estk = -134.971135781642 | ehbond = -57.7548899534022 | exstk = -23.8930552122478 | ecoaxstk = 0 | edh = 5.0233598063846 | epot = -203.969732591062 | etot = -160.480931207055
+57700  ekin = 21.5043192614368 |  erot = 24.4454568937386 | edyn = 45.9497761551754 | ebond = 6.02483527268853 | eexcv = 0 | estk = -137.348292272426 | ehbond = -51.8485274924193 | exstk = -24.7452325772412 | ecoaxstk = 0 | edh = 4.98163031941731 | epot = -202.93558674998 | etot = -156.985810594805
+57800  ekin = 21.7602556301594 |  erot = 21.1484496625237 | edyn = 42.9087052926832 | ebond = 7.76562609815155 | eexcv = 0 | estk = -140.34210683269 | ehbond = -51.5524805669069 | exstk = -24.4346085091693 | ecoaxstk = 0 | edh = 4.9589368517965 | epot = -203.604632958818 | etot = -160.695927666135
+57900  ekin = 22.8989326821531 |  erot = 20.7477684536691 | edyn = 43.6467011358223 | ebond = 8.01035121174879 | eexcv = 0 | estk = -138.149480303771 | ehbond = -53.8333297009633 | exstk = -25.3959642645694 | ecoaxstk = 0 | edh = 4.94251546674565 | epot = -204.425907590809 | etot = -160.779206454987
+58000  ekin = 23.6599799958019 |  erot = 22.4372706630547 | edyn = 46.0972506588566 | ebond = 5.72920378547877 | eexcv = 0 | estk = -137.882774269029 | ehbond = -55.097905034997 | exstk = -24.5335653604396 | ecoaxstk = 0 | edh = 4.96240240979381 | epot = -206.822638469193 | etot = -160.725387810336
+58100  ekin = 20.829758502542 |  erot = 21.6674690007355 | edyn = 42.4972275032774 | ebond = 6.76731474705111 | eexcv = 0 | estk = -138.309588404878 | ehbond = -52.3532926373193 | exstk = -23.5439672754042 | ecoaxstk = 0 | edh = 4.94572457337666 | epot = -202.493808997173 | etot = -159.996581493896
+58200  ekin = 22.3041591974946 |  erot = 22.5166869393894 | edyn = 44.8208461368841 | ebond = 6.50771711826863 | eexcv = 0 | estk = -137.371294482582 | ehbond = -56.8486035619182 | exstk = -23.186969249324 | ecoaxstk = 0 | edh = 4.91193690421651 | epot = -205.987213271339 | etot = -161.166367134455
+58300  ekin = 22.7730165370353 |  erot = 22.9238819658128 | edyn = 45.6968985028481 | ebond = 7.06240727854025 | eexcv = 0 | estk = -135.242385362323 | ehbond = -56.335642900945 | exstk = -23.2028443868843 | ecoaxstk = 0 | edh = 4.98928740216361 | epot = -202.729177969449 | etot = -157.032279466601
+58400  ekin = 22.7442552838091 |  erot = 23.2496740998786 | edyn = 45.9939293836877 | ebond = 7.79756366087502 | eexcv = 0 | estk = -138.089369435946 | ehbond = -55.7901591707102 | exstk = -23.2958118267151 | ecoaxstk = 0 | edh = 4.9315829692044 | epot = -204.446193803292 | etot = -158.452264419604
+58500  ekin = 20.8734333090991 |  erot = 21.8539624473209 | edyn = 42.72739575642 | ebond = 7.94807318612591 | eexcv = 0 | estk = -136.727756477513 | ehbond = -53.3951970194955 | exstk = -24.3157878846149 | ecoaxstk = 0 | edh = 4.88042361048912 | epot = -201.610244585008 | etot = -158.882848828588
+58600  ekin = 22.6359636232088 |  erot = 25.1032683739223 | edyn = 47.7392319971311 | ebond = 7.3352611266699 | eexcv = 0 | estk = -136.219985202695 | ehbond = -56.8817868247857 | exstk = -24.0575806618114 | ecoaxstk = 0 | edh = 4.88919615428695 | epot = -204.934895408335 | etot = -157.195663411204
+58700  ekin = 20.3612926241953 |  erot = 23.3590861196616 | edyn = 43.7203787438568 | ebond = 5.93790549568426 | eexcv = 0 | estk = -134.544913471383 | ehbond = -52.7935483376692 | exstk = -24.9975944655985 | ecoaxstk = 0 | edh = 4.97308078004743 | epot = -201.425069998919 | etot = -157.704691255062
+58800  ekin = 22.0935375114311 |  erot = 20.2719443984267 | edyn = 42.3654819098578 | ebond = 6.32986095828005 | eexcv = 0 | estk = -132.134102475386 | ehbond = -55.6828588279762 | exstk = -26.1311087589242 | ecoaxstk = 0 | edh = 4.86364098311189 | epot = -202.754568120895 | etot = -160.389086211037
+58900  ekin = 20.0784098790138 |  erot = 21.4454804530831 | edyn = 41.5238903320969 | ebond = 5.98084948500493 | eexcv = 0 | estk = -133.721082989636 | ehbond = -55.4040127212726 | exstk = -24.5607983638992 | ecoaxstk = 0 | edh = 4.89180333269304 | epot = -202.81324125711 | etot = -161.289350925013
+59000  ekin = 20.9707736566009 |  erot = 25.0135845568651 | edyn = 45.984358213466 | ebond = 8.17116572891543 | eexcv = 0 | estk = -138.566857600757 | ehbond = -53.9280371363653 | exstk = -24.8610552813264 | ecoaxstk = 0 | edh = 4.91394394379057 | epot = -204.270840345743 | etot = -158.286482132277
+59100  ekin = 21.1812607326966 |  erot = 22.674143796859 | edyn = 43.8554045295556 | ebond = 6.10803433070553 | eexcv = 0 | estk = -136.12372211898 | ehbond = -53.0819361308657 | exstk = -24.6289358223945 | ecoaxstk = 0 | edh = 4.87958559270874 | epot = -202.846974148826 | etot = -158.99156961927
+59200  ekin = 24.1637891164265 |  erot = 19.8980592337627 | edyn = 44.0618483501892 | ebond = 6.41035231564155 | eexcv = 0 | estk = -137.57955670982 | ehbond = -55.0680017772273 | exstk = -24.1668993904264 | ecoaxstk = 0 | edh = 4.90803057470197 | epot = -205.49607498713 | etot = -161.434226636941
+59300  ekin = 21.0022360046355 |  erot = 22.7154086152925 | edyn = 43.717644619928 | ebond = 5.85299566612651 | eexcv = 0 | estk = -137.938998124022 | ehbond = -55.636612307436 | exstk = -22.6166026506786 | ecoaxstk = 0 | edh = 4.83994730073135 | epot = -205.499270115279 | etot = -161.781625495351
+59400  ekin = 20.2857284231606 |  erot = 22.3168968447284 | edyn = 42.6026252678891 | ebond = 7.78253108662484 | eexcv = 0 | estk = -140.536240020384 | ehbond = -54.1642296929577 | exstk = -24.9236784943154 | ecoaxstk = 0 | edh = 4.78778020664698 | epot = -207.053836914385 | etot = -164.451211646496
+59500  ekin = 20.0938131596845 |  erot = 21.5996378689144 | edyn = 41.6934510285989 | ebond = 7.01059368197607 | eexcv = 0 | estk = -141.104252416058 | ehbond = -53.2591572879392 | exstk = -24.1851602977357 | ecoaxstk = 0 | edh = 4.85624721937463 | epot = -206.681729100382 | etot = -164.988278071783
+59600  ekin = 21.6576312714072 |  erot = 22.1932115810399 | edyn = 43.8508428524471 | ebond = 6.45636377190766 | eexcv = 0 | estk = -139.245968351135 | ehbond = -57.7868178408613 | exstk = -24.2233016229569 | ecoaxstk = 0 | edh = 4.83998071727665 | epot = -209.959743325769 | etot = -166.108900473322
+59700  ekin = 20.7034239309368 |  erot = 22.3140347138163 | edyn = 43.017458644753 | ebond = 6.83463721150682 | eexcv = 0 | estk = -138.484839138493 | ehbond = -58.9205109669122 | exstk = -23.6818335219824 | ecoaxstk = 0 | edh = 4.91526386304654 | epot = -209.337282552834 | etot = -166.319823908081
+59800  ekin = 20.3818420231704 |  erot = 20.3813614321039 | edyn = 40.7632034552743 | ebond = 4.64826561155206 | eexcv = 0 | estk = -138.596068232947 | ehbond = -54.3114972310647 | exstk = -24.3440841865638 | ecoaxstk = 0 | edh = 4.96596165999261 | epot = -207.637422379031 | etot = -166.874218923757
+59900  ekin = 20.2088244794476 |  erot = 21.4347711716998 | edyn = 41.6435956511475 | ebond = 7.71596102484747 | eexcv = 0 | estk = -139.24234512279 | ehbond = -55.0587101008604 | exstk = -22.6755679826932 | ecoaxstk = 0 | edh = 5.00826891787265 | epot = -204.252393263624 | etot = -162.608797612476
+60000  ekin = 20.3941856021406 |  erot = 21.324328437811 | edyn = 41.7185140399516 | ebond = 6.92655257153341 | eexcv = 0 | estk = -138.225292093421 | ehbond = -58.8687591210267 | exstk = -23.7709019644861 | ecoaxstk = 0 | edh = 4.86580390341906 | epot = -209.072596703981 | etot = -167.35408266403
+60100  ekin = 19.1826014642622 |  erot = 20.7852245695296 | edyn = 39.9678260337918 | ebond = 6.79154581165357 | eexcv = 0 | estk = -135.846658275651 | ehbond = -57.5192942432096 | exstk = -23.7712705909724 | ecoaxstk = 0 | edh = 4.88901091263225 | epot = -205.456666385547 | etot = -165.488840351756
+60200  ekin = 22.0340194939119 |  erot = 23.8329851085887 | edyn = 45.8670046025006 | ebond = 6.49267042871528 | eexcv = 0 | estk = -134.770424659035 | ehbond = -57.5054763095344 | exstk = -25.7402955384329 | ecoaxstk = 0 | edh = 4.79758999788354 | epot = -206.725936080403 | etot = -160.858931477903
+60300  ekin = 23.0648740646863 |  erot = 22.4082842535481 | edyn = 45.4731583182344 | ebond = 7.2311301936617 | eexcv = 0 | estk = -136.992243524913 | ehbond = -58.1725749307846 | exstk = -23.8860934308716 | ecoaxstk = 0 | edh = 4.87311070665671 | epot = -206.946670986251 | etot = -161.473512668016
+60400  ekin = 22.150574251089 |  erot = 20.3055016757672 | edyn = 42.4560759268561 | ebond = 6.78272877768219 | eexcv = 0 | estk = -139.128259222695 | ehbond = -56.4056281082223 | exstk = -25.6768148549407 | ecoaxstk = 0 | edh = 4.91636157632438 | epot = -209.511611831851 | etot = -167.055535904995
+60500  ekin = 19.6725739856737 |  erot = 20.8729920482239 | edyn = 40.5455660338975 | ebond = 6.34384897555365 | eexcv = 0 | estk = -138.361926717147 | ehbond = -58.1524189710396 | exstk = -23.3791986430865 | ecoaxstk = 0 | edh = 4.94049387404319 | epot = -208.609201481677 | etot = -168.063635447779
+60600  ekin = 19.6429039761862 |  erot = 22.9674006919491 | edyn = 42.6103046681353 | ebond = 7.38531023716661 | eexcv = 0 | estk = -138.598006065391 | ehbond = -56.7354009094768 | exstk = -23.3705954459831 | ecoaxstk = 0 | edh = 4.93418978997498 | epot = -206.384502393709 | etot = -163.774197725574
+60700  ekin = 19.8732943586513 |  erot = 21.2956924451218 | edyn = 41.1689868037731 | ebond = 7.1697577899197 | eexcv = 0 | estk = -135.912641551287 | ehbond = -54.5381082283655 | exstk = -24.5264246134934 | ecoaxstk = 0 | edh = 4.99678396172303 | epot = -202.810632641503 | etot = -161.64164583773
+60800  ekin = 19.7990902069777 |  erot = 23.6862840936404 | edyn = 43.4853743006182 | ebond = 6.55002579118824 | eexcv = 0 | estk = -138.96062574287 | ehbond = -55.7569828612861 | exstk = -24.1492941202025 | ecoaxstk = 0 | edh = 5.03169102521358 | epot = -207.285185907957 | etot = -163.799811607339
+60900  ekin = 20.5787363944916 |  erot = 18.8094066429147 | edyn = 39.3881430374063 | ebond = 7.13753978113258 | eexcv = 0 | estk = -138.665684838428 | ehbond = -55.0434995698487 | exstk = -24.7474902992643 | ecoaxstk = 0 | edh = 5.02544765429508 | epot = -206.293687272113 | etot = -166.905544234707
+61000  ekin = 23.1626556627232 |  erot = 23.1455334110862 | edyn = 46.3081890738094 | ebond = 5.72810238979326 | eexcv = 0 | estk = -140.960247773613 | ehbond = -57.9471297634521 | exstk = -22.6765797368246 | ecoaxstk = 0 | edh = 5.14155303354604 | epot = -210.714301850551 | etot = -164.406112776741
+61100  ekin = 25.0180958824094 |  erot = 20.5870508193568 | edyn = 45.6051467017662 | ebond = 6.82138286073408 | eexcv = 0.00120069635036597 | estk = -139.482953138389 | ehbond = -57.8160487591141 | exstk = -23.877199489851 | ecoaxstk = 0 | edh = 5.07605397131656 | epot = -209.277563858953 | etot = -163.672417157187
+61200  ekin = 23.7408016113614 |  erot = 21.8016418344655 | edyn = 45.5424434458269 | ebond = 6.8381338509114 | eexcv = 0 | estk = -138.023793763136 | ehbond = -56.9847747410662 | exstk = -23.8549581716624 | ecoaxstk = 0 | edh = 4.96953343528545 | epot = -207.055859389668 | etot = -161.513415943841
+61300  ekin = 24.243087645413 |  erot = 20.958659525972 | edyn = 45.2017471713849 | ebond = 6.8461662526384 | eexcv = 0 | estk = -139.171955805829 | ehbond = -57.5535684212355 | exstk = -22.3996285939687 | ecoaxstk = 0 | edh = 4.96386073262264 | epot = -207.315125835772 | etot = -162.113378664387
+61400  ekin = 24.829656828768 |  erot = 23.5082278435952 | edyn = 48.3378846723632 | ebond = 5.98357670284361 | eexcv = 0 | estk = -137.353524491341 | ehbond = -58.4261531797416 | exstk = -25.036639413636 | ecoaxstk = 0 | edh = 4.89916700866682 | epot = -209.933573373208 | etot = -161.595688700845
+61500  ekin = 21.9180805309543 |  erot = 20.9869449149329 | edyn = 42.9050254458872 | ebond = 6.64380190680726 | eexcv = 0 | estk = -137.307846271449 | ehbond = -56.5445039645681 | exstk = -24.3533643106591 | ecoaxstk = 0 | edh = 4.80908615889327 | epot = -206.752826480975 | etot = -163.847801035088
+61600  ekin = 21.6057566966241 |  erot = 22.1048765282046 | edyn = 43.7106332248288 | ebond = 7.6163518904941 | eexcv = 0 | estk = -135.635099076291 | ehbond = -59.5209551485951 | exstk = -24.7446027253938 | ecoaxstk = 0 | edh = 4.78065280728031 | epot = -207.503652252506 | etot = -163.793019027677
+61700  ekin = 21.68425702503 |  erot = 20.8707233495542 | edyn = 42.5549803745841 | ebond = 5.35041272529517 | eexcv = 0 | estk = -136.528523240863 | ehbond = -57.7378548540643 | exstk = -26.3569538880756 | ecoaxstk = 0 | edh = 4.78940279701022 | epot = -210.483516460698 | etot = -167.928536086113
+61800  ekin = 20.8990936521827 |  erot = 22.995782225475 | edyn = 43.8948758776576 | ebond = 6.66917176165717 | eexcv = 0 | estk = -133.759305060258 | ehbond = -57.1558450312666 | exstk = -25.1809594141472 | ecoaxstk = 0 | edh = 4.72878997337152 | epot = -204.698147770643 | etot = -160.803271892985
+61900  ekin = 21.9919032367145 |  erot = 22.148872927508 | edyn = 44.1407761642225 | ebond = 6.36048068976369 | eexcv = 0.00417581502788218 | estk = -131.249964462413 | ehbond = -56.3314917802994 | exstk = -26.1849104626706 | ecoaxstk = 0 | edh = 4.65437146396763 | epot = -202.747338736624 | etot = -158.606562572402
+62000  ekin = 22.0181544836303 |  erot = 23.0317540625025 | edyn = 45.0499085461328 | ebond = 5.89116874994533 | eexcv = 0 | estk = -133.912186574037 | ehbond = -55.5485023323727 | exstk = -25.164298128228 | ecoaxstk = 0 | edh = 4.7220050558337 | epot = -204.011813228859 | etot = -158.961904682726
+62100  ekin = 20.9085062393558 |  erot = 23.4292669930231 | edyn = 44.3377732323789 | ebond = 8.31471797882366 | eexcv = 0 | estk = -137.236773833519 | ehbond = -57.5031224357419 | exstk = -25.4504168187718 | ecoaxstk = 0 | edh = 4.76529636543167 | epot = -207.110298743777 | etot = -162.772525511398
+62200  ekin = 20.6324489348775 |  erot = 20.498591664957 | edyn = 41.1310405998345 | ebond = 6.72446935606696 | eexcv = 0 | estk = -135.542768669833 | ehbond = -56.5095074025699 | exstk = -25.1874997272727 | ecoaxstk = 0 | edh = 4.73929579277288 | epot = -205.776010650836 | etot = -164.644970051001
+62300  ekin = 22.0983534893771 |  erot = 22.3645833946404 | edyn = 44.4629368840175 | ebond = 7.00481380680377 | eexcv = 0 | estk = -138.993408536883 | ehbond = -56.57392196664 | exstk = -25.6167093574294 | ecoaxstk = 0 | edh = 4.69120913255921 | epot = -209.488016921589 | etot = -165.025080037572
+62400  ekin = 20.2084124978156 |  erot = 19.3019115965713 | edyn = 39.5103240943869 | ebond = 7.20635270918771 | eexcv = 0 | estk = -138.003043027847 | ehbond = -53.8279180018515 | exstk = -25.5604777278445 | ecoaxstk = 0 | edh = 4.75100473220767 | epot = -205.434081316148 | etot = -165.923757221761
+62500  ekin = 21.2862907073904 |  erot = 19.7552378322194 | edyn = 41.0415285396098 | ebond = 7.34143678415895 | eexcv = 0 | estk = -135.756770593549 | ehbond = -55.9828671327265 | exstk = -27.282597989906 | ecoaxstk = 0 | edh = 4.66113957400802 | epot = -207.019659358015 | etot = -165.978130818405
+62600  ekin = 19.6522815850745 |  erot = 21.4593731170656 | edyn = 41.1116547021401 | ebond = 8.30080307026078 | eexcv = 0 | estk = -138.251395616085 | ehbond = -58.7021675477646 | exstk = -24.7182035271098 | ecoaxstk = 0 | edh = 4.66595605531896 | epot = -208.705007565379 | etot = -167.593352863239
+62700  ekin = 20.3230354479864 |  erot = 22.2100911221694 | edyn = 42.5331265701558 | ebond = 7.84736988914635 | eexcv = 0 | estk = -137.341446812203 | ehbond = -57.1776675118122 | exstk = -24.9596584853381 | ecoaxstk = 0 | edh = 4.79198587877134 | epot = -206.839417041435 | etot = -164.30629047128
+62800  ekin = 18.7666751626009 |  erot = 21.6724256147694 | edyn = 40.4391007773703 | ebond = 6.81016185182504 | eexcv = 0 | estk = -137.661464823308 | ehbond = -57.1127268445948 | exstk = -24.6426187478116 | ecoaxstk = 0 | edh = 4.74162730185577 | epot = -207.865021262034 | etot = -167.425920484663
+62900  ekin = 19.5601979511337 |  erot = 20.2988003688203 | edyn = 39.858998319954 | ebond = 5.38269707235217 | eexcv = 0 | estk = -139.82142118825 | ehbond = -57.718074468697 | exstk = -26.2674528957089 | ecoaxstk = 0 | edh = 4.70174960729475 | epot = -213.722501873009 | etot = -173.863503553055
+63000  ekin = 20.6474174424436 |  erot = 22.2020682653328 | edyn = 42.8494857077764 | ebond = 6.51012697551153 | eexcv = 0 | estk = -139.636817046136 | ehbond = -58.3956917109432 | exstk = -25.3613060332173 | ecoaxstk = 0 | edh = 4.70923589744988 | epot = -212.174451917335 | etot = -169.324966209559
+63100  ekin = 18.6011195730924 |  erot = 22.0078382237696 | edyn = 40.608957796862 | ebond = 5.62666463726131 | eexcv = 0 | estk = -137.269796067016 | ehbond = -59.6523805277497 | exstk = -25.6339575693672 | ecoaxstk = 0 | edh = 4.73981807165478 | epot = -212.189651455217 | etot = -171.580693658355
+63200  ekin = 20.2595823259389 |  erot = 22.1766770095583 | edyn = 42.4362593354973 | ebond = 7.13373515565595 | eexcv = 0 | estk = -135.29462828949 | ehbond = -58.6643582504958 | exstk = -24.1158337983572 | ecoaxstk = 0 | edh = 4.81904326414643 | epot = -206.12204191854 | etot = -163.685782583043
+63300  ekin = 24.5103472443134 |  erot = 18.402607695968 | edyn = 42.9129549402814 | ebond = 8.2734906622983 | eexcv = 0 | estk = -139.522840090763 | ehbond = -53.9524976603157 | exstk = -24.9183027272799 | ecoaxstk = 0 | edh = 4.72622693720188 | epot = -205.393922878859 | etot = -162.480967938577
+63400  ekin = 21.6694205952087 |  erot = 21.7271240408225 | edyn = 43.3965446360312 | ebond = 7.7496518893775 | eexcv = 0 | estk = -136.461869535737 | ehbond = -54.8348849538033 | exstk = -25.630886354302 | ecoaxstk = 0 | edh = 4.70282401082559 | epot = -204.475164943639 | etot = -161.078620307608
+63500  ekin = 25.4205214744461 |  erot = 23.8171596834224 | edyn = 49.2376811578685 | ebond = 7.2267442545312 | eexcv = 0 | estk = -138.54337786297 | ehbond = -55.9593988679911 | exstk = -23.7169884523616 | ecoaxstk = 0 | edh = 4.78721044369656 | epot = -206.205810485095 | etot = -156.968129327227
+63600  ekin = 22.0002699934922 |  erot = 23.9462348322503 | edyn = 45.9465048257425 | ebond = 6.61005208806747 | eexcv = 0 | estk = -135.309391921583 | ehbond = -55.6690700058554 | exstk = -24.1365258747053 | ecoaxstk = 0 | edh = 4.81159961651377 | epot = -203.693336097562 | etot = -157.74683127182
+63700  ekin = 22.7273597580114 |  erot = 22.3323418050152 | edyn = 45.0597015630266 | ebond = 7.30309346644001 | eexcv = 0 | estk = -138.633324290514 | ehbond = -55.1617157131469 | exstk = -25.4858115012715 | ecoaxstk = 0 | edh = 4.73689272662436 | epot = -207.240865311869 | etot = -162.181163748842
+63800  ekin = 21.3921101378233 |  erot = 20.9026271048006 | edyn = 42.2947372426238 | ebond = 7.30154987924207 | eexcv = 0 | estk = -135.967945464997 | ehbond = -57.0111348977712 | exstk = -24.4732604562124 | ecoaxstk = 0 | edh = 4.65763346181712 | epot = -205.493157477921 | etot = -163.198420235298
+63900  ekin = 21.0292490708404 |  erot = 23.7339718840515 | edyn = 44.7632209548919 | ebond = 5.71255288636265 | eexcv = 0 | estk = -135.188753031096 | ehbond = -58.8953036823372 | exstk = -24.928072198227 | ecoaxstk = 0 | edh = 4.72107826967469 | epot = -208.578497755623 | etot = -163.815276800731
+64000  ekin = 22.2824582313587 |  erot = 22.8040590453805 | edyn = 45.0865172767392 | ebond = 7.30871811897911 | eexcv = 0 | estk = -133.69256357824 | ehbond = -55.7030054192881 | exstk = -26.0617271330737 | ecoaxstk = 0 | edh = 4.71919465212892 | epot = -203.429383359494 | etot = -158.342866082755
+64100  ekin = 20.7500292800471 |  erot = 20.8535364932693 | edyn = 41.6035657733164 | ebond = 8.26161128468507 | eexcv = 0 | estk = -136.383646169602 | ehbond = -56.1175029937372 | exstk = -25.477494449871 | ecoaxstk = 0 | edh = 4.69843159666909 | epot = -205.018600731856 | etot = -163.41503495854
+64200  ekin = 19.664199751375 |  erot = 23.2554235976778 | edyn = 42.9196233490528 | ebond = 6.7714926658988 | eexcv = 0 | estk = -136.02242878727 | ehbond = -56.7460288390372 | exstk = -25.4464570956735 | ecoaxstk = 0 | edh = 4.74776290686578 | epot = -206.695659149216 | etot = -163.776035800163
+64300  ekin = 22.2192808530386 |  erot = 23.6323938228889 | edyn = 45.8516746759275 | ebond = 7.15299039897383 | eexcv = 0.00206608056389737 | estk = -137.905790176468 | ehbond = -56.0349033126393 | exstk = -24.646718953174 | ecoaxstk = 0 | edh = 4.6903324622857 | epot = -206.742023500457 | etot = -160.89034882453
+64400  ekin = 20.4371411852257 |  erot = 19.7738880138091 | edyn = 40.2110291990349 | ebond = 5.66690725095863 | eexcv = 0 | estk = -138.473549262476 | ehbond = -56.9275276397116 | exstk = -23.1736105196784 | ecoaxstk = 0 | edh = 4.75215223685595 | epot = -208.155627934051 | etot = -167.944598735016
+64500  ekin = 22.0182996270804 |  erot = 23.0098081487106 | edyn = 45.0281077757909 | ebond = 8.24402897788137 | eexcv = 0 | estk = -137.317161154177 | ehbond = -57.5898260296465 | exstk = -25.6957130232113 | ecoaxstk = 0 | edh = 4.79526203379814 | epot = -207.563409195355 | etot = -162.535301419564
+64600  ekin = 21.2191982949435 |  erot = 21.663882931887 | edyn = 42.8830812268304 | ebond = 6.19735253352893 | eexcv = 0 | estk = -135.704762720087 | ehbond = -57.8011614252617 | exstk = -26.2938593872773 | ecoaxstk = 0 | edh = 4.75470828061519 | epot = -208.847722718482 | etot = -165.964641491651
+64700  ekin = 22.5810966343048 |  erot = 20.9586058058616 | edyn = 43.5397024401664 | ebond = 7.50961245652058 | eexcv = 0 | estk = -133.430832527002 | ehbond = -57.7003552480545 | exstk = -24.190186768846 | ecoaxstk = 0 | edh = 4.79083188644068 | epot = -203.020930200941 | etot = -159.481227760774
+64800  ekin = 24.3558500688402 |  erot = 22.413777435329 | edyn = 46.7696275041692 | ebond = 7.4470060556564 | eexcv = 0 | estk = -137.664117554325 | ehbond = -58.3806401270418 | exstk = -23.98560969381 | ecoaxstk = 0 | edh = 4.81422083242598 | epot = -207.769140487094 | etot = -160.999512982925
+64900  ekin = 22.6828426231889 |  erot = 21.4217872491433 | edyn = 44.1046298723322 | ebond = 7.26481230760671 | eexcv = 0 | estk = -138.667887970578 | ehbond = -54.0592665767703 | exstk = -25.1585143983937 | ecoaxstk = 0 | edh = 4.85987722768287 | epot = -205.760979410452 | etot = -161.65634953812
+65000  ekin = 24.4376164730449 |  erot = 21.8224074658486 | edyn = 46.2600239388935 | ebond = 6.85151979698314 | eexcv = 0 | estk = -137.500303988731 | ehbond = -54.1484208278588 | exstk = -25.9115305198094 | ecoaxstk = 0 | edh = 4.83001719312808 | epot = -205.878718346288 | etot = -159.618694407394
+65100  ekin = 22.9145098911974 |  erot = 24.1571571007954 | edyn = 47.0716669919929 | ebond = 6.45731968968724 | eexcv = 0 | estk = -135.085086328147 | ehbond = -53.94188478117 | exstk = -23.8133628006792 | ecoaxstk = 0 | edh = 4.86111869201451 | epot = -201.521895528295 | etot = -154.450228536302
+65200  ekin = 22.1705776840286 |  erot = 21.4883869323419 | edyn = 43.6589646163705 | ebond = 6.85132342974739 | eexcv = 0 | estk = -138.187851855177 | ehbond = -54.925961636788 | exstk = -25.0018151717347 | ecoaxstk = 0 | edh = 4.81715390577353 | epot = -206.447151328179 | etot = -162.788186711809
+65300  ekin = 22.6142496183814 |  erot = 22.056434170979 | edyn = 44.6706837893604 | ebond = 7.23256516465354 | eexcv = 0 | estk = -133.287174915494 | ehbond = -59.339455338776 | exstk = -25.356481891783 | ecoaxstk = 0 | edh = 4.71486266966151 | epot = -206.035684311738 | etot = -161.365000522377
+65400  ekin = 21.4724488758578 |  erot = 22.2343842938856 | edyn = 43.7068331697433 | ebond = 7.00710413953552 | eexcv = 0 | estk = -136.004558203228 | ehbond = -54.5706220759204 | exstk = -24.8906872942266 | ecoaxstk = 0 | edh = 4.7601636593025 | epot = -203.698599774537 | etot = -159.991766604794
+65500  ekin = 20.6294540873701 |  erot = 19.8686330370588 | edyn = 40.4980871244289 | ebond = 6.77443561234644 | eexcv = 0 | estk = -136.38428815254 | ehbond = -56.2890346512783 | exstk = -25.0160219284248 | ecoaxstk = 0 | edh = 4.76703857441602 | epot = -206.14787054548 | etot = -165.649783421051
+65600  ekin = 20.5828534261804 |  erot = 24.3098308544537 | edyn = 44.8926842806341 | ebond = 7.63869158350863 | eexcv = 0 | estk = -137.582744335452 | ehbond = -59.7556310955889 | exstk = -24.0620467650396 | ecoaxstk = 0 | edh = 4.77818515853207 | epot = -208.983545454039 | etot = -164.090861173405
+65700  ekin = 23.0172236385528 |  erot = 23.5482661536211 | edyn = 46.5654897921739 | ebond = 6.60821766059547 | eexcv = 0 | estk = -137.869736284409 | ehbond = -55.9607568113624 | exstk = -24.8346406751277 | ecoaxstk = 0 | edh = 4.75521003450257 | epot = -207.301706075801 | etot = -160.736216283627
+65800  ekin = 23.7751232988498 |  erot = 22.2228476500026 | edyn = 45.9979709488524 | ebond = 6.79912734714081 | eexcv = 0 | estk = -136.857000953902 | ehbond = -58.972166987292 | exstk = -24.6179408616079 | ecoaxstk = 0 | edh = 4.79038841939396 | epot = -208.857593036267 | etot = -162.859622087414
+65900  ekin = 23.2041664962153 |  erot = 19.6408024890726 | edyn = 42.8449689852878 | ebond = 6.71540715959998 | eexcv = 0 | estk = -139.529335864033 | ehbond = -57.1203185060567 | exstk = -23.1774385465567 | ecoaxstk = 0 | edh = 4.81006438524657 | epot = -208.3016213718 | etot = -165.456652386512
+66000  ekin = 22.185431524872 |  erot = 23.0524469941459 | edyn = 45.2378785190179 | ebond = 9.08121706170177 | eexcv = 0.0105294591455108 | estk = -138.072043375333 | ehbond = -56.3994396071377 | exstk = -25.2482989159097 | ecoaxstk = 0 | edh = 4.81444899490662 | epot = -205.813586382626 | etot = -160.575707863608
+66100  ekin = 21.4174436139144 |  erot = 20.9971098634682 | edyn = 42.4145534773827 | ebond = 8.28537062525403 | eexcv = 0 | estk = -136.251545309188 | ehbond = -55.9441756338773 | exstk = -24.1977192086808 | ecoaxstk = 0 | edh = 4.75203540906523 | epot = -203.356034117427 | etot = -160.941480640044
+66200  ekin = 25.0674633974095 |  erot = 22.0283125222676 | edyn = 47.095775919677 | ebond = 6.30703276190525 | eexcv = 0 | estk = -138.678038032167 | ehbond = -55.633840990804 | exstk = -24.8629428689766 | ecoaxstk = 0 | edh = 4.69873821082871 | epot = -208.169050919214 | etot = -161.073274999537
+66300  ekin = 21.863705646489 |  erot = 20.6851103650844 | edyn = 42.5488160115734 | ebond = 6.82666263468163 | eexcv = 0 | estk = -136.587455944725 | ehbond = -58.2402493016413 | exstk = -24.6372130427795 | ecoaxstk = 0 | edh = 4.72248832869125 | epot = -207.915767325772 | etot = -165.366951314199
+66400  ekin = 21.42560644258 |  erot = 21.6236056160463 | edyn = 43.0492120586263 | ebond = 6.44582892387435 | eexcv = 0 | estk = -136.626798844749 | ehbond = -54.7019837880354 | exstk = -25.6517836234118 | ecoaxstk = 0 | edh = 4.69879965457543 | epot = -205.835937677746 | etot = -162.78672561912
+66500  ekin = 23.1105146589398 |  erot = 22.4731940216701 | edyn = 45.58370868061 | ebond = 7.13359712647199 | eexcv = 0 | estk = -139.606271706267 | ehbond = -58.0799965226077 | exstk = -24.7965679201418 | ecoaxstk = 0 | edh = 4.74971714022889 | epot = -210.599521882316 | etot = -165.015813201706
+66600  ekin = 22.2569959284561 |  erot = 21.431729334556 | edyn = 43.6887252630122 | ebond = 6.18367286727688 | eexcv = 0 | estk = -140.001396987106 | ehbond = -56.0355145308565 | exstk = -25.8990115146555 | ecoaxstk = 0 | edh = 4.7551600929331 | epot = -210.997090072408 | etot = -167.308364809395
+66700  ekin = 22.3394342754409 |  erot = 21.5868121574665 | edyn = 43.9262464329074 | ebond = 5.47633741429472 | eexcv = 0 | estk = -135.62893859389 | ehbond = -55.6875676429041 | exstk = -24.3371675393413 | ecoaxstk = 0 | edh = 4.73563428489535 | epot = -205.441702076946 | etot = -161.515455644038
+66800  ekin = 20.8686224370977 |  erot = 24.682738274752 | edyn = 45.5513607118497 | ebond = 6.44923855287764 | eexcv = 0 | estk = -134.045436550426 | ehbond = -57.7722130958579 | exstk = -23.361944077454 | ecoaxstk = 0 | edh = 4.85333910939213 | epot = -203.877016061468 | etot = -158.325655349618
+66900  ekin = 21.7357324533071 |  erot = 21.1873946168699 | edyn = 42.923127070177 | ebond = 6.54653123711043 | eexcv = 0 | estk = -136.288778979293 | ehbond = -59.0156092935038 | exstk = -23.5839819752798 | ecoaxstk = 0 | edh = 4.92667478564018 | epot = -207.415164225326 | etot = -164.492037155149
+67000  ekin = 22.4220325150808 |  erot = 21.438431533323 | edyn = 43.8604640484038 | ebond = 8.25214610056909 | eexcv = 0 | estk = -137.65722827657 | ehbond = -57.9830975244618 | exstk = -25.2313594239438 | ecoaxstk = 0 | edh = 4.86746149922517 | epot = -207.752077625181 | etot = -163.891613576778
+67100  ekin = 20.5074089008949 |  erot = 22.929791909143 | edyn = 43.4372008100379 | ebond = 7.25006825428316 | eexcv = 0 | estk = -138.259107903891 | ehbond = -54.9377061886003 | exstk = -24.39909172789 | ecoaxstk = 0 | edh = 4.84930160452104 | epot = -205.496535961577 | etot = -162.05933515154
+67200  ekin = 22.9861314774239 |  erot = 20.2460601121968 | edyn = 43.2321915896207 | ebond = 7.68159524204342 | eexcv = 0 | estk = -139.69241599583 | ehbond = -57.9527599985031 | exstk = -24.5334999591522 | ecoaxstk = 0 | edh = 4.78243662423176 | epot = -209.71464408721 | etot = -166.48245249759
+67300  ekin = 19.203338180604 |  erot = 19.6911174197909 | edyn = 38.8944556003949 | ebond = 7.17865263827929 | eexcv = 0 | estk = -136.014317632903 | ehbond = -55.836295455338 | exstk = -25.8079474379683 | ecoaxstk = 0 | edh = 4.72961946809572 | epot = -205.750288419834 | etot = -166.855832819439
+67400  ekin = 18.9121837072178 |  erot = 23.3805011145515 | edyn = 42.2926848217693 | ebond = 8.06551302775583 | eexcv = 0 | estk = -139.985124075222 | ehbond = -56.5240295088022 | exstk = -24.6241106711671 | ecoaxstk = 0 | edh = 4.72439255856038 | epot = -208.343358668875 | etot = -166.050673847106
+67500  ekin = 22.2890420647304 |  erot = 25.1201069993468 | edyn = 47.4091490640772 | ebond = 6.18148908776905 | eexcv = 0 | estk = -140.040058156679 | ehbond = -59.4417915844385 | exstk = -24.2186721816798 | ecoaxstk = 0 | edh = 4.76462579468884 | epot = -212.754407040339 | etot = -165.345257976262
+67600  ekin = 21.2725242449353 |  erot = 22.316538613096 | edyn = 43.5890628580313 | ebond = 7.54066392048386 | eexcv = 0 | estk = -138.182850746446 | ehbond = -58.0819064130412 | exstk = -26.0748138721849 | ecoaxstk = 0 | edh = 4.74934789695206 | epot = -210.049559214237 | etot = -166.460496356205
+67700  ekin = 21.5743441791357 |  erot = 20.3803646192516 | edyn = 41.9547087983873 | ebond = 6.4520905991482 | eexcv = 0 | estk = -137.209699829648 | ehbond = -57.8829709722555 | exstk = -24.5416603018228 | ecoaxstk = 0 | edh = 4.73629730375702 | epot = -208.445943200821 | etot = -166.491234402434
+67800  ekin = 23.9982300208028 |  erot = 20.0212646993971 | edyn = 44.0194947201999 | ebond = 6.31249302524596 | eexcv = 0 | estk = -138.821673579591 | ehbond = -56.7079794710724 | exstk = -24.4447164779583 | ecoaxstk = 0 | edh = 4.63022773304074 | epot = -209.031648770335 | etot = -165.012154050135
+67900  ekin = 21.8561464997741 |  erot = 20.0416912027339 | edyn = 41.897837702508 | ebond = 7.56994651660507 | eexcv = 0 | estk = -138.393517330253 | ehbond = -56.7467720151811 | exstk = -25.5422067671417 | ecoaxstk = 0 | edh = 4.65929224927092 | epot = -208.4532573467 | etot = -166.555419644192
+68000  ekin = 22.5007979390206 |  erot = 19.1035070525343 | edyn = 41.6043049915548 | ebond = 6.88720233436445 | eexcv = 0 | estk = -138.673684003857 | ehbond = -57.7656854291298 | exstk = -25.5944389412987 | ecoaxstk = 0 | edh = 4.70789543634134 | epot = -210.438710603579 | etot = -168.834405612025
+68100  ekin = 23.5981191865364 |  erot = 22.8213698587789 | edyn = 46.4194890453152 | ebond = 6.32639378196972 | eexcv = 0 | estk = -139.441667583666 | ehbond = -58.8088887898417 | exstk = -24.8513772174286 | ecoaxstk = 0 | edh = 4.8054572322555 | epot = -211.970082576711 | etot = -165.550593531396
+68200  ekin = 23.5427619508241 |  erot = 19.9021627256047 | edyn = 43.4449246764288 | ebond = 6.31212969702252 | eexcv = 0 | estk = -136.07206173623 | ehbond = -57.2581798900144 | exstk = -26.4751900685103 | ecoaxstk = 0 | edh = 4.79196551191008 | epot = -208.701336485822 | etot = -165.256411809394
+68300  ekin = 20.1012817767978 |  erot = 21.0905382487316 | edyn = 41.1918200255294 | ebond = 6.80859670931726 | eexcv = 0 | estk = -135.703488311339 | ehbond = -59.9248010142066 | exstk = -25.3950955097466 | ecoaxstk = 0 | edh = 4.82963532739413 | epot = -209.385152798581 | etot = -168.193332773051
+68400  ekin = 20.2730675195886 |  erot = 21.8547880391588 | edyn = 42.1278555587474 | ebond = 7.25255884938188 | eexcv = 0 | estk = -134.941741050415 | ehbond = -57.8182885830075 | exstk = -24.8151270372179 | ecoaxstk = 0 | edh = 4.82224730433971 | epot = -205.500350516919 | etot = -163.372494958171
+68500  ekin = 20.7498523797286 |  erot = 20.4646856393036 | edyn = 41.2145380190322 | ebond = 6.45961420431819 | eexcv = 0 | estk = -135.693165747734 | ehbond = -59.5441503319657 | exstk = -25.2192668859878 | ecoaxstk = 0 | edh = 4.7975866066266 | epot = -209.199382154743 | etot = -167.984844135711
+68600  ekin = 21.7230885561853 |  erot = 24.8990894673641 | edyn = 46.6221780235495 | ebond = 7.10993906569995 | eexcv = 0 | estk = -137.554868077727 | ehbond = -54.7341800961094 | exstk = -24.6244982103599 | ecoaxstk = 0 | edh = 4.86263181543304 | epot = -204.940975503063 | etot = -158.318797479514
+68700  ekin = 20.4428687562602 |  erot = 20.4366774631268 | edyn = 40.879546219387 | ebond = 7.13460111217109 | eexcv = 0 | estk = -138.209433389921 | ehbond = -56.0649383263386 | exstk = -25.2216307992285 | ecoaxstk = 0 | edh = 4.80620773818698 | epot = -207.55519366513 | etot = -166.675647445743
+68800  ekin = 20.8791972449713 |  erot = 21.6925874893502 | edyn = 42.5717847343215 | ebond = 6.20205941456738 | eexcv = 0 | estk = -137.784835877515 | ehbond = -60.4820328193465 | exstk = -24.9103268999637 | ecoaxstk = 0 | edh = 4.762920752842 | epot = -212.212215429416 | etot = -169.640430695095
+68900  ekin = 21.0528458146305 |  erot = 21.2236214043353 | edyn = 42.2764672189658 | ebond = 5.68757238708581 | eexcv = 0 | estk = -139.63326048895 | ehbond = -59.9230759064339 | exstk = -25.1335905521372 | ecoaxstk = 0 | edh = 4.71163537049819 | epot = -214.290719189937 | etot = -172.014251970972
+69000  ekin = 20.8631874975055 |  erot = 21.9034752189001 | edyn = 42.7666627164056 | ebond = 5.52121675125434 | eexcv = 0 | estk = -136.395405450265 | ehbond = -56.5600300670815 | exstk = -25.5043154464487 | ecoaxstk = 0 | edh = 4.68083748629077 | epot = -208.25769672625 | etot = -165.491034009844
+69100  ekin = 22.0906947159439 |  erot = 21.0423201835826 | edyn = 43.1330148995265 | ebond = 7.12733614949839 | eexcv = 0 | estk = -136.509690769583 | ehbond = -57.9389264132364 | exstk = -23.2073435267046 | ecoaxstk = 0 | edh = 4.75030891833174 | epot = -205.778315641694 | etot = -162.645300742167
+69200  ekin = 22.7318945964612 |  erot = 23.8247597569419 | edyn = 46.5566543534031 | ebond = 8.00794383639964 | eexcv = 0 | estk = -137.712931447166 | ehbond = -57.4281105881226 | exstk = -25.0889887313357 | ecoaxstk = 0 | edh = 4.69846183835506 | epot = -207.52362509187 | etot = -160.966970738467
+69300  ekin = 23.2165121566426 |  erot = 21.4910655518135 | edyn = 44.7075777084561 | ebond = 6.40725489487198 | eexcv = 0 | estk = -137.699582077495 | ehbond = -58.0647911689402 | exstk = -25.7848366866949 | ecoaxstk = 0 | edh = 4.79093382702525 | epot = -210.351021211233 | etot = -165.643443502776
+69400  ekin = 22.9364639182685 |  erot = 21.8321991625578 | edyn = 44.7686630808263 | ebond = 5.91814498180206 | eexcv = 0 | estk = -138.428136258407 | ehbond = -59.899605412804 | exstk = -25.0099378047485 | ecoaxstk = 0 | edh = 4.74003877368788 | epot = -212.679495720469 | etot = -167.910832639643
+69500  ekin = 21.246262360221 |  erot = 21.5310656354924 | edyn = 42.7773279957134 | ebond = 5.84839907536282 | eexcv = 0 | estk = -138.118133121964 | ehbond = -56.972645594465 | exstk = -26.1165481109436 | ecoaxstk = 0 | edh = 4.66249157999099 | epot = -210.696436172019 | etot = -167.919108176305
+69600  ekin = 20.9039442728302 |  erot = 23.2228744173136 | edyn = 44.1268186901437 | ebond = 7.02214632463544 | eexcv = 0 | estk = -138.091787178816 | ehbond = -58.6638948851299 | exstk = -24.4572550505763 | ecoaxstk = 0 | edh = 4.75787435640008 | epot = -209.432916433487 | etot = -165.306097743343
+69700  ekin = 22.9325657947263 |  erot = 20.4314066280537 | edyn = 43.36397242278 | ebond = 6.53697585482282 | eexcv = 0 | estk = -138.372966050579 | ehbond = -57.7112218982578 | exstk = -24.2919126439022 | ecoaxstk = 0 | edh = 4.81473151114934 | epot = -209.024393226767 | etot = -165.660420803987
+69800  ekin = 21.849504506312 |  erot = 24.5614000409086 | edyn = 46.4109045472207 | ebond = 6.15614121836292 | eexcv = 0 | estk = -139.118907104718 | ehbond = -58.542651796449 | exstk = -23.7769154781572 | ecoaxstk = 0 | edh = 4.82625891704387 | epot = -210.456074243917 | etot = -164.045169696697
+69900  ekin = 19.8123782760095 |  erot = 20.5770347991093 | edyn = 40.3894130751187 | ebond = 7.6177100476779 | eexcv = 0 | estk = -136.158708387834 | ehbond = -55.2473713851669 | exstk = -24.8191762321 | ecoaxstk = 0 | edh = 4.85589307504511 | epot = -203.751652882378 | etot = -163.362239807259
+70000  ekin = 23.8545599793328 |  erot = 22.3833493409173 | edyn = 46.2379093202501 | ebond = 6.69367397092456 | eexcv = 0 | estk = -136.809143378337 | ehbond = -58.4794676260171 | exstk = -23.3290037915487 | ecoaxstk = 0 | edh = 4.8946107593117 | epot = -207.029330065667 | etot = -160.791420745416
+70100  ekin = 23.608859599721 |  erot = 20.7021896820547 | edyn = 44.3110492817757 | ebond = 7.99175657902967 | eexcv = 0 | estk = -140.470236970674 | ehbond = -57.3158662583019 | exstk = -23.577435886322 | ecoaxstk = 0 | edh = 4.85932959546384 | epot = -208.512452940804 | etot = -164.201403659029
+70200  ekin = 22.1915843983546 |  erot = 22.6924674299363 | edyn = 44.8840518282909 | ebond = 7.07593522443153 | eexcv = 0 | estk = -140.48939321355 | ehbond = -56.8681751497569 | exstk = -23.1955834746362 | ecoaxstk = 0 | edh = 4.86642047186242 | epot = -208.610796141649 | etot = -163.726744313358
+70300  ekin = 19.3979746726504 |  erot = 18.0631833639512 | edyn = 37.4611580366016 | ebond = 7.82799483433575 | eexcv = 0 | estk = -141.945236276425 | ehbond = -56.0542168973239 | exstk = -22.1938293511368 | ecoaxstk = 0 | edh = 4.91953148179311 | epot = -207.445756208756 | etot = -169.984598172155
+70400  ekin = 20.7489232457553 |  erot = 24.9161341421513 | edyn = 45.6650573879066 | ebond = 7.48778738061608 | eexcv = 0 | estk = -138.651657079145 | ehbond = -55.2993179027986 | exstk = -24.2089561299752 | ecoaxstk = 0 | edh = 4.95954381351263 | epot = -205.71259991779 | etot = -160.047542529884
+70500  ekin = 22.5449038422785 |  erot = 23.5134395649452 | edyn = 46.0583434072236 | ebond = 6.57785795259831 | eexcv = 0 | estk = -138.025988129453 | ehbond = -55.4061573985086 | exstk = -22.8461854997791 | ecoaxstk = 0 | edh = 5.01395760115891 | epot = -204.686515473983 | etot = -158.62817206676
+70600  ekin = 22.1708985915667 |  erot = 21.3479020176562 | edyn = 43.5188006092228 | ebond = 7.11864350210509 | eexcv = 0 | estk = -139.436816825981 | ehbond = -54.5711144338442 | exstk = -23.915145701348 | ecoaxstk = 0 | edh = 5.06414556639817 | epot = -205.74028789267 | etot = -162.221487283447
+70700  ekin = 21.0776243091991 |  erot = 24.3733260245909 | edyn = 45.4509503337899 | ebond = 7.15252810178366 | eexcv = 0 | estk = -135.423237761906 | ehbond = -57.2484978328338 | exstk = -23.4486874534742 | ecoaxstk = 0 | edh = 5.06704432956063 | epot = -203.90085061687 | etot = -158.44990028308
+70800  ekin = 22.0431848118527 |  erot = 22.7738393583837 | edyn = 44.8170241702364 | ebond = 6.58877338002655 | eexcv = 0 | estk = -140.589497135123 | ehbond = -54.0986394971593 | exstk = -23.0132616770799 | ecoaxstk = 0 | edh = 5.0655608076736 | epot = -206.047064121662 | etot = -161.230039951425
+70900  ekin = 23.3017639823607 |  erot = 21.6815387465951 | edyn = 44.9833027289559 | ebond = 8.10005433008835 | eexcv = 0 | estk = -139.185691168241 | ehbond = -57.0107662769904 | exstk = -21.9157824791898 | ecoaxstk = 0 | edh = 5.00270583089622 | epot = -205.009479763436 | etot = -160.02617703448
+71000  ekin = 20.6876461417256 |  erot = 21.340431498692 | edyn = 42.0280776404177 | ebond = 8.94096356903092 | eexcv = 0 | estk = -142.810354118627 | ehbond = -53.6812058858048 | exstk = -21.9207834602543 | ecoaxstk = 0 | edh = 5.03107642153373 | epot = -204.440303474122 | etot = -162.412225833704
+71100  ekin = 22.3728796232656 |  erot = 23.958716610551 | edyn = 46.3315962338166 | ebond = 6.79699496410179 | eexcv = 0 | estk = -141.276404250772 | ehbond = -53.868655455913 | exstk = -22.6070257905267 | ecoaxstk = 0 | edh = 5.09690841723403 | epot = -205.858182115876 | etot = -159.526585882059
+71200  ekin = 20.129039522997 |  erot = 24.3274303862867 | edyn = 44.4564699092837 | ebond = 6.03071904056722 | eexcv = 0 | estk = -140.539159680749 | ehbond = -55.4047624837389 | exstk = -23.2486107931782 | ecoaxstk = 0 | edh = 5.00074540670361 | epot = -208.161068510395 | etot = -163.704598601111
+71300  ekin = 20.6820093824698 |  erot = 20.8130821187613 | edyn = 41.4950915012311 | ebond = 6.06136446684623 | eexcv = 0 | estk = -142.941119780156 | ehbond = -52.40542310655 | exstk = -23.909524518827 | ecoaxstk = 0 | edh = 4.97444842409389 | epot = -208.220254514593 | etot = -166.725163013362
+71400  ekin = 18.4754054817969 |  erot = 21.7806404157159 | edyn = 40.2560458975128 | ebond = 6.6194622928802 | eexcv = 0 | estk = -139.278521971998 | ehbond = -56.7337434324816 | exstk = -23.3184219288948 | ecoaxstk = 0 | edh = 4.89837749622349 | epot = -207.81284754427 | etot = -167.556801646757
+71500  ekin = 23.6759378963524 |  erot = 20.7259289362813 | edyn = 44.4018668326337 | ebond = 6.7687720171947 | eexcv = 0 | estk = -140.460390909795 | ehbond = -57.9316158459969 | exstk = -24.0123286527501 | ecoaxstk = 0 | edh = 4.95534775263219 | epot = -210.680215638715 | etot = -166.278348806082
+71600  ekin = 21.3040120354135 |  erot = 22.5787127160444 | edyn = 43.8827247514578 | ebond = 7.13493897040683 | eexcv = 0 | estk = -136.397211115757 | ehbond = -60.4732892209243 | exstk = -23.1497080600103 | ecoaxstk = 0 | edh = 4.82706858594401 | epot = -208.05820084034 | etot = -164.175476088883
+71700  ekin = 19.7057488262874 |  erot = 20.2805566093533 | edyn = 39.9863054356407 | ebond = 7.55407689682363 | eexcv = 0 | estk = -136.772860424321 | ehbond = -57.8030484750314 | exstk = -24.3892929210384 | ecoaxstk = 0 | edh = 4.81886166579719 | epot = -206.59226325777 | etot = -166.605957822129
+71800  ekin = 21.5921444113366 |  erot = 20.0219144918768 | edyn = 41.6140589032134 | ebond = 6.91106557465901 | eexcv = 0 | estk = -136.267651878674 | ehbond = -58.7084643264572 | exstk = -24.7285945109396 | ecoaxstk = 0 | edh = 4.92548707366915 | epot = -207.868158067743 | etot = -166.254099164529
+71900  ekin = 19.8489702733055 |  erot = 18.0717487345811 | edyn = 37.9207190078866 | ebond = 7.33045541517878 | eexcv = 0 | estk = -137.515248716532 | ehbond = -56.3364068828271 | exstk = -24.7907232442547 | ecoaxstk = 0 | edh = 4.90756081095914 | epot = -206.404362617476 | etot = -168.483643609589
+72000  ekin = 23.377548718833 |  erot = 20.9441471155013 | edyn = 44.3216958343343 | ebond = 7.42695665755162 | eexcv = 0 | estk = -138.494061737469 | ehbond = -58.3256824393744 | exstk = -24.7128922980146 | ecoaxstk = 0 | edh = 4.93430857721737 | epot = -209.171371240089 | etot = -164.849675405755
+72100  ekin = 21.4939271824624 |  erot = 21.2091798631212 | edyn = 42.7031070455835 | ebond = 8.89878113260639 | eexcv = 0 | estk = -136.886762691434 | ehbond = -55.6991564397215 | exstk = -23.830937187488 | ecoaxstk = 0 | edh = 4.95489317414292 | epot = -202.563182011895 | etot = -159.860074966311
+72200  ekin = 24.7237079250763 |  erot = 21.8882529959391 | edyn = 46.6119609210154 | ebond = 6.80118822747955 | eexcv = 0 | estk = -136.833705814201 | ehbond = -55.8511678355625 | exstk = -25.0226571157296 | ecoaxstk = 0 | edh = 4.89602050181833 | epot = -206.010322036195 | etot = -159.39836111518
+72300  ekin = 24.2430978930394 |  erot = 21.2342460397066 | edyn = 45.477343932746 | ebond = 6.63723118019891 | eexcv = 0 | estk = -136.831216570883 | ehbond = -55.0717987132193 | exstk = -24.9460867092126 | ecoaxstk = 0 | edh = 4.88322389972258 | epot = -205.328646913393 | etot = -159.851302980647
+72400  ekin = 25.183610963342 |  erot = 22.6500238543785 | edyn = 47.8336348177205 | ebond = 6.77722515720247 | eexcv = 0 | estk = -136.072884204716 | ehbond = -56.1695639265764 | exstk = -25.1479253976349 | ecoaxstk = 0 | edh = 4.82720118894307 | epot = -205.785947182782 | etot = -157.952312365062
+72500  ekin = 23.6968938215231 |  erot = 25.6943619497656 | edyn = 49.3912557712886 | ebond = 7.34157893898444 | eexcv = 0 | estk = -137.803498436418 | ehbond = -54.0444293166244 | exstk = -25.4479363953655 | ecoaxstk = 0 | edh = 4.7949468776642 | epot = -205.159338331759 | etot = -155.76808256047
+72600  ekin = 25.3207531475296 |  erot = 20.2134109136928 | edyn = 45.5341640612225 | ebond = 7.43246850513668 | eexcv = 0 | estk = -134.512316025071 | ehbond = -55.9128005871938 | exstk = -25.2788218830971 | ecoaxstk = 0 | edh = 4.82282961253357 | epot = -203.448640377692 | etot = -157.914476316469
+72700  ekin = 25.4456213645118 |  erot = 22.2379833674936 | edyn = 47.6836047320054 | ebond = 8.05596847488072 | eexcv = 0 | estk = -137.438091235363 | ehbond = -57.2890203889408 | exstk = -23.9481072650864 | ecoaxstk = 0 | edh = 4.81733972039314 | epot = -205.801910694117 | etot = -158.118305962111
+72800  ekin = 21.8341322030457 |  erot = 19.6037930970411 | edyn = 41.4379253000868 | ebond = 7.25949443950757 | eexcv = 0 | estk = -131.927991940797 | ehbond = -59.1009781317151 | exstk = -23.8647293344107 | ecoaxstk = 0 | edh = 4.80178896002081 | epot = -202.832416007395 | etot = -161.394490707308
+72900  ekin = 24.3381727859794 |  erot = 22.6265472423902 | edyn = 46.9647200283696 | ebond = 7.62669555877296 | eexcv = 0 | estk = -136.213712069314 | ehbond = -58.3791167251909 | exstk = -24.5501867432425 | ecoaxstk = 0 | edh = 4.84370363346846 | epot = -206.672616345506 | etot = -159.707896317136
+73000  ekin = 21.7429732443561 |  erot = 19.5941145662401 | edyn = 41.3370878105962 | ebond = 6.68477065054513 | eexcv = 0 | estk = -138.114905545695 | ehbond = -53.4173460520469 | exstk = -24.182416237844 | ecoaxstk = 0 | edh = 4.85125948671764 | epot = -204.178637698323 | etot = -162.841549887727
+73100  ekin = 25.0828882956186 |  erot = 22.2161958111997 | edyn = 47.2990841068183 | ebond = 5.6798592717456 | eexcv = 0 | estk = -136.616106342357 | ehbond = -57.4265551565509 | exstk = -27.6607415977281 | ecoaxstk = 0 | edh = 4.7273405357583 | epot = -211.296203289132 | etot = -163.997119182314
+73200  ekin = 22.2347614771816 |  erot = 20.1543284608651 | edyn = 42.3890899380467 | ebond = 6.43102123635687 | eexcv = 0 | estk = -136.630782361424 | ehbond = -57.5784246847108 | exstk = -23.0378847456312 | ecoaxstk = 0 | edh = 4.77183772887849 | epot = -206.04423282653 | etot = -163.655142888484
+73300  ekin = 22.2528955468481 |  erot = 23.5746685262543 | edyn = 45.8275640731024 | ebond = 6.99340004055765 | eexcv = 0 | estk = -136.274437928695 | ehbond = -56.6878688732661 | exstk = -24.8678139639079 | ecoaxstk = 0 | edh = 4.71056359419046 | epot = -206.126157131121 | etot = -160.298593058019
+73400  ekin = 24.2883675823912 |  erot = 23.0757964553765 | edyn = 47.3641640377677 | ebond = 6.98081487575195 | eexcv = 0 | estk = -137.69100078734 | ehbond = -56.7116778371224 | exstk = -25.8124630879086 | ecoaxstk = 0 | edh = 4.67178530877827 | epot = -208.56254152784 | etot = -161.198377490073
+73500  ekin = 23.3185695697584 |  erot = 22.0459079953838 | edyn = 45.3644775651423 | ebond = 7.38683188569818 | eexcv = 0 | estk = -135.44535873121 | ehbond = -58.9652014283088 | exstk = -24.4693985392256 | ecoaxstk = 0 | edh = 4.64756092263709 | epot = -206.845565890409 | etot = -161.481088325267
+73600  ekin = 24.3702940986697 |  erot = 23.2101043211679 | edyn = 47.5803984198376 | ebond = 7.52712494643325 | eexcv = 0 | estk = -138.704252468486 | ehbond = -58.3473367148452 | exstk = -25.3588594041397 | ecoaxstk = 0 | edh = 4.61632142049869 | epot = -210.267002220539 | etot = -162.686603800701
+73700  ekin = 23.9138943179789 |  erot = 23.2301326710043 | edyn = 47.1440269889832 | ebond = 8.01817703976596 | eexcv = 0 | estk = -137.250660812631 | ehbond = -56.2221754872874 | exstk = -25.740849503326 | ecoaxstk = 0 | edh = 4.59296029030693 | epot = -206.602548473172 | etot = -159.458521484188
+73800  ekin = 24.7503761258872 |  erot = 20.67810568181 | edyn = 45.4284818076972 | ebond = 7.06688277052114 | eexcv = 0 | estk = -139.728600279877 | ehbond = -55.9404197265029 | exstk = -25.0453818879244 | ecoaxstk = 0 | edh = 4.59180795548188 | epot = -209.055711168301 | etot = -163.627229360604
+73900  ekin = 25.9953680020951 |  erot = 23.2714735965255 | edyn = 49.2668415986206 | ebond = 6.79528950253346 | eexcv = 0 | estk = -138.621619525124 | ehbond = -57.0766697263707 | exstk = -25.5149794792902 | ecoaxstk = 0 | edh = 4.64157744561877 | epot = -209.776401782633 | etot = -160.509560184012
+74000  ekin = 25.484363343268 |  erot = 21.7662245353562 | edyn = 47.2505878786242 | ebond = 6.86031571725574 | eexcv = 0 | estk = -137.365850963341 | ehbond = -57.0054404246267 | exstk = -25.246562441447 | ecoaxstk = 0 | edh = 4.79339035192597 | epot = -207.964147760233 | etot = -160.713559881608
+74100  ekin = 22.8679431799274 |  erot = 22.8367342658849 | edyn = 45.7046774458123 | ebond = 6.75404824231226 | eexcv = 0 | estk = -136.298542262871 | ehbond = -58.8036147868347 | exstk = -24.648888768471 | ecoaxstk = 0 | edh = 4.87314187232252 | epot = -208.123855703542 | etot = -162.41917825773
+74200  ekin = 22.0201714904847 |  erot = 21.3517688659536 | edyn = 43.3719403564383 | ebond = 7.4100068990228 | eexcv = 0 | estk = -136.942429538377 | ehbond = -54.1009477722721 | exstk = -25.145777563528 | ecoaxstk = 0 | edh = 4.90795624974025 | epot = -203.871191725414 | etot = -160.499251368976
+74300  ekin = 21.4592638875902 |  erot = 22.939044291991 | edyn = 44.3983081795813 | ebond = 7.22846894877993 | eexcv = 0 | estk = -136.824450104304 | ehbond = -54.2576536782993 | exstk = -23.6841911941335 | ecoaxstk = 0 | edh = 4.99896746060476 | epot = -202.538858567352 | etot = -158.14055038777
+74400  ekin = 22.4263766533368 |  erot = 22.2886306735339 | edyn = 44.7150073268707 | ebond = 7.02179199748813 | eexcv = 0 | estk = -137.09514718189 | ehbond = -53.9263023646017 | exstk = -24.1154326346208 | ecoaxstk = 0 | edh = 4.95254702257075 | epot = -203.162543161053 | etot = -158.447535834183
+74500  ekin = 24.3691424893378 |  erot = 24.4594210148951 | edyn = 48.8285635042329 | ebond = 7.73508209466338 | eexcv = 0 | estk = -135.261158744325 | ehbond = -57.4333605972771 | exstk = -22.8062649181681 | ecoaxstk = 0 | edh = 4.9340810081985 | epot = -202.831621156908 | etot = -154.003057652675
+74600  ekin = 21.683033397867 |  erot = 22.5370262122571 | edyn = 44.2200596101242 | ebond = 8.00822763902387 | eexcv = 0 | estk = -138.513555562433 | ehbond = -56.2391556444831 | exstk = -23.1187666477157 | ecoaxstk = 0 | edh = 4.9557158216509 | epot = -204.907534393957 | etot = -160.687474783832
+74700  ekin = 20.7736053884656 |  erot = 22.8194534621651 | edyn = 43.5930588506307 | ebond = 6.92893492014005 | eexcv = 0 | estk = -136.245493093198 | ehbond = -54.8383873769543 | exstk = -23.4118427609188 | ecoaxstk = 0 | edh = 4.98227812788784 | epot = -202.584510183044 | etot = -158.991451332413
+74800  ekin = 21.2977260805189 |  erot = 20.5477052846208 | edyn = 41.8454313651398 | ebond = 6.30513331090624 | eexcv = 0 | estk = -136.490887339943 | ehbond = -58.760180228021 | exstk = -24.3495476853315 | ecoaxstk = 0 | edh = 4.9045571298055 | epot = -208.390924812584 | etot = -166.545493447444
+74900  ekin = 20.3009363563329 |  erot = 23.2861611350227 | edyn = 43.5870974913557 | ebond = 5.81050009020321 | eexcv = 0 | estk = -136.586576104611 | ehbond = -56.3032533373761 | exstk = -24.0608376804904 | ecoaxstk = 0 | edh = 4.83513020156233 | epot = -206.305036830712 | etot = -162.717939339356
+75000  ekin = 24.0412886624416 |  erot = 21.9904596426161 | edyn = 46.0317483050576 | ebond = 7.2757915865685 | eexcv = 0 | estk = -135.160170912222 | ehbond = -57.4454555422766 | exstk = -25.5077377252048 | ecoaxstk = 0 | edh = 4.74514011626283 | epot = -206.092432476872 | etot = -160.060684171815
+75100  ekin = 22.7794492983982 |  erot = 22.6652068261355 | edyn = 45.4446561245337 | ebond = 7.80303737978994 | eexcv = 0 | estk = -136.030330938205 | ehbond = -55.8129335114732 | exstk = -25.4369570391683 | ecoaxstk = 0 | edh = 4.75789063745291 | epot = -204.719293471604 | etot = -159.27463734707
+75200  ekin = 19.7552536416644 |  erot = 23.272273867111 | edyn = 43.0275275087754 | ebond = 5.59260660011775 | eexcv = 0 | estk = -136.013606974021 | ehbond = -57.1765108407928 | exstk = -25.0606762166115 | ecoaxstk = 0 | edh = 4.7281555868381 | epot = -207.930031844469 | etot = -164.902504335694
+75300  ekin = 21.8789772790659 |  erot = 21.5519282987982 | edyn = 43.4309055778641 | ebond = 7.44694607898867 | eexcv = 0 | estk = -135.066534568554 | ehbond = -56.3840216298535 | exstk = -25.6008457038884 | ecoaxstk = 0 | edh = 4.72850820177939 | epot = -204.875947621528 | etot = -161.445042043663
+75400  ekin = 22.1714117933413 |  erot = 22.7863355407377 | edyn = 44.957747334079 | ebond = 6.50224323952135 | eexcv = 0 | estk = -133.133984540756 | ehbond = -56.6910335374208 | exstk = -24.6609382623008 | ecoaxstk = 0 | edh = 4.65553033993805 | epot = -203.328182761018 | etot = -158.370435426939
+75500  ekin = 22.6840139732204 |  erot = 21.1413840705851 | edyn = 43.8253980438054 | ebond = 6.85791103086007 | eexcv = 0 | estk = -134.422475810181 | ehbond = -56.2599484840757 | exstk = -24.6001518332819 | ecoaxstk = 0 | edh = 4.69306936415951 | epot = -203.731595732518 | etot = -159.906197688713
+75600  ekin = 25.2191834375173 |  erot = 22.7967814451403 | edyn = 48.0159648826576 | ebond = 7.96230350731783 | eexcv = 0 | estk = -135.366182217754 | ehbond = -56.8788331634659 | exstk = -26.3308789170959 | ecoaxstk = 0 | edh = 4.65927126053699 | epot = -205.954319530461 | etot = -157.938354647803
+75700  ekin = 22.7483145607175 |  erot = 22.7711029217121 | edyn = 45.5194174824296 | ebond = 7.7420501555867 | eexcv = 0 | estk = -136.388411305098 | ehbond = -55.5079493090783 | exstk = -24.6425727012918 | ecoaxstk = 0 | edh = 4.71647138393099 | epot = -204.080411775951 | etot = -158.560994293521
+75800  ekin = 22.695712615206 |  erot = 22.5437275884042 | edyn = 45.2394402036103 | ebond = 5.9277076362172 | eexcv = 0 | estk = -135.856781449443 | ehbond = -55.3737214070098 | exstk = -25.7616186503826 | ecoaxstk = 0 | edh = 4.75918645230116 | epot = -206.305227418317 | etot = -161.065787214707
+75900  ekin = 22.854755723406 |  erot = 20.6773674291851 | edyn = 43.5321231525911 | ebond = 6.2241112692334 | eexcv = 0 | estk = -134.072021114352 | ehbond = -55.9540190675494 | exstk = -26.5677017584407 | ecoaxstk = 0 | edh = 4.80158873490861 | epot = -205.568041936201 | etot = -162.035918783609
+76000  ekin = 23.4039999348747 |  erot = 21.3399734724698 | edyn = 44.7439734073446 | ebond = 6.27898154400036 | eexcv = 0 | estk = -134.961313827228 | ehbond = -58.121234118529 | exstk = -24.8778391731756 | ecoaxstk = 0 | edh = 4.81408506054592 | epot = -206.867320514387 | etot = -162.123347107042
+76100  ekin = 22.0441195535448 |  erot = 24.2029023083209 | edyn = 46.2470218618657 | ebond = 7.05247221830987 | eexcv = 0 | estk = -135.700088776628 | ehbond = -54.7137263324284 | exstk = -26.3063697640335 | ecoaxstk = 0 | edh = 4.73873800769749 | epot = -204.928974647083 | etot = -158.681952785217
+76200  ekin = 23.4239276498525 |  erot = 22.4127980935401 | edyn = 45.8367257433926 | ebond = 7.60271300775288 | eexcv = 0 | estk = -137.139858456062 | ehbond = -58.1659825709381 | exstk = -26.608986273056 | ecoaxstk = 0 | edh = 4.76350673353113 | epot = -209.548607558773 | etot = -163.71188181538
+76300  ekin = 20.0286161862074 |  erot = 20.0523481497829 | edyn = 40.0809643359903 | ebond = 6.78912049993956 | eexcv = 0 | estk = -136.426147928304 | ehbond = -57.0981117757078 | exstk = -24.8568211575487 | ecoaxstk = 0 | edh = 4.76317133167117 | epot = -206.82878902995 | etot = -166.747824693959
+76400  ekin = 22.308361115856 |  erot = 19.2188942273803 | edyn = 41.5272553432363 | ebond = 6.4347409425589 | eexcv = 0 | estk = -141.535713022055 | ehbond = -58.3807594562647 | exstk = -24.413511996699 | ecoaxstk = 0 | edh = 4.76541154287563 | epot = -213.129831989584 | etot = -171.602576646348
+76500  ekin = 20.6374920745589 |  erot = 20.6459210964222 | edyn = 41.2834131709812 | ebond = 7.76067335412442 | eexcv = 0 | estk = -137.274826889468 | ehbond = -59.3217923051833 | exstk = -26.8015171648058 | ecoaxstk = 0 | edh = 4.7379060647348 | epot = -210.899556940598 | etot = -169.616143769617
+76600  ekin = 19.0980652991898 |  erot = 19.9543601986181 | edyn = 39.0524254978079 | ebond = 6.45260066929038 | eexcv = 0 | estk = -137.761522443587 | ehbond = -56.9603525218248 | exstk = -25.7898469206221 | ecoaxstk = 0 | edh = 4.79888858202342 | epot = -209.260232634721 | etot = -170.207807136913
+76700  ekin = 19.250829217905 |  erot = 20.8426343749838 | edyn = 40.0934635928887 | ebond = 8.3043139992805 | eexcv = 0 | estk = -138.759747710386 | ehbond = -57.1254092503432 | exstk = -25.4336461227805 | ecoaxstk = 0 | edh = 4.81691764728796 | epot = -208.197571436941 | etot = -168.104107844053
+76800  ekin = 20.3200456968661 |  erot = 20.4981705866481 | edyn = 40.8182162835141 | ebond = 7.21719092634441 | eexcv = 0 | estk = -135.186392220643 | ehbond = -58.4780520095227 | exstk = -26.836503045127 | ecoaxstk = 0 | edh = 4.77706666385304 | epot = -208.506689685095 | etot = -167.688473401581
+76900  ekin = 22.4146878249509 |  erot = 24.0094852285257 | edyn = 46.4241730534766 | ebond = 6.23676454707153 | eexcv = 0 | estk = -137.717359522448 | ehbond = -57.4997481017749 | exstk = -25.1316782201761 | ecoaxstk = 0 | edh = 4.78607457426373 | epot = -209.325946723063 | etot = -162.901773669587
+77000  ekin = 19.2977927868143 |  erot = 23.4509921193394 | edyn = 42.7487849061536 | ebond = 7.44896354202803 | eexcv = 0 | estk = -139.167726662063 | ehbond = -57.5621534405421 | exstk = -23.7133381770758 | ecoaxstk = 0 | edh = 4.72009497869776 | epot = -208.274159758955 | etot = -165.525374852802
+77100  ekin = 20.742026787165 |  erot = 24.0561901636205 | edyn = 44.7982169507855 | ebond = 6.10041121621238 | eexcv = 0 | estk = -137.621884929836 | ehbond = -55.7954580407981 | exstk = -24.3895919987646 | ecoaxstk = 0 | edh = 4.73823039914411 | epot = -206.968293354042 | etot = -162.170076403256
+77200  ekin = 21.1167143399534 |  erot = 22.7935677180198 | edyn = 43.9102820579732 | ebond = 6.00924410523132 | eexcv = 0 | estk = -134.050995981355 | ehbond = -58.0500414377832 | exstk = -24.6453347684631 | ecoaxstk = 0 | edh = 4.77771786521827 | epot = -205.959410217152 | etot = -162.049128159179
+77300  ekin = 21.1882667838257 |  erot = 22.8793727702068 | edyn = 44.0676395540325 | ebond = 6.88439517307438 | eexcv = 0 | estk = -135.57158483796 | ehbond = -59.5290516893268 | exstk = -24.0094825936352 | ecoaxstk = 0 | edh = 4.83815754401627 | epot = -207.387566403832 | etot = -163.319926849799
+77400  ekin = 18.9507228930995 |  erot = 21.5269076236256 | edyn = 40.4776305167251 | ebond = 7.3666194173247 | eexcv = 0 | estk = -135.132519781079 | ehbond = -57.6781126559714 | exstk = -25.6138984045081 | ecoaxstk = 0 | edh = 4.85169419435299 | epot = -206.206217229881 | etot = -165.728586713156
+77500  ekin = 23.0604400049716 |  erot = 20.3746675741204 | edyn = 43.435107579092 | ebond = 7.29846535158889 | eexcv = 0 | estk = -137.3030670001 | ehbond = -55.7566261413019 | exstk = -24.5404600914708 | ecoaxstk = 0 | edh = 4.87466973734533 | epot = -205.427018143939 | etot = -161.991910564847
+77600  ekin = 23.3124784207314 |  erot = 22.7624586462674 | edyn = 46.0749370669988 | ebond = 7.90770337751725 | eexcv = 0 | estk = -135.672513218111 | ehbond = -55.4305863300879 | exstk = -23.3558184056965 | ecoaxstk = 0 | edh = 4.88547401872508 | epot = -201.665740557653 | etot = -155.590803490654
+77700  ekin = 21.4786060052266 |  erot = 24.3332841583912 | edyn = 45.8118901636178 | ebond = 8.86354932705656 | eexcv = 0 | estk = -136.746192635677 | ehbond = -54.5257069216867 | exstk = -24.2494578792754 | ecoaxstk = 0 | edh = 4.79674356593879 | epot = -201.861064543644 | etot = -156.049174380026
+77800  ekin = 22.1851296934221 |  erot = 22.6555869822595 | edyn = 44.8407166756816 | ebond = 6.44496140184545 | eexcv = 0 | estk = -136.536799302297 | ehbond = -56.0426293516626 | exstk = -23.455717155852 | ecoaxstk = 0 | edh = 4.81087896561254 | epot = -204.779305442354 | etot = -159.938588766672
+77900  ekin = 22.0678443781958 |  erot = 22.7609738203004 | edyn = 44.8288181984963 | ebond = 8.13543197993 | eexcv = 0 | estk = -137.751539898573 | ehbond = -54.7077620887677 | exstk = -25.5391515967705 | ecoaxstk = 0 | edh = 4.86308150864525 | epot = -204.999940095536 | etot = -160.17112189704
+78000  ekin = 20.3532099535643 |  erot = 22.1229822123228 | edyn = 42.4761921658871 | ebond = 7.75151908809474 | eexcv = 0 | estk = -136.985178786174 | ehbond = -56.3764293024565 | exstk = -24.7054437688265 | ecoaxstk = 0 | edh = 4.8972096805886 | epot = -205.418323088774 | etot = -162.942130922887
+78100  ekin = 24.7902004182964 |  erot = 21.4637648869394 | edyn = 46.2539653052357 | ebond = 6.82204491178162 | eexcv = 0 | estk = -137.001276576822 | ehbond = -58.5888472923938 | exstk = -25.7810956705475 | ecoaxstk = 0 | edh = 4.8731054453194 | epot = -209.676069182662 | etot = -163.422103877427
+78200  ekin = 22.299826280484 |  erot = 21.7990675042341 | edyn = 44.098893784718 | ebond = 7.08126209332714 | eexcv = 0 | estk = -135.977801036109 | ehbond = -58.4547195690186 | exstk = -24.5542917870758 | ecoaxstk = 0 | edh = 4.86578061173565 | epot = -207.039769687141 | etot = -162.940875902423
+78300  ekin = 22.9027039339604 |  erot = 22.8312679136902 | edyn = 45.7339718476506 | ebond = 7.35655480756506 | eexcv = 0.432950639935318 | estk = -138.439327447916 | ehbond = -56.4978218128724 | exstk = -25.9177676806049 | ecoaxstk = 0 | edh = 4.83807657965732 | epot = -208.227334914235 | etot = -162.493363066585
+78400  ekin = 21.7107338309342 |  erot = 24.1783383605701 | edyn = 45.8890721915044 | ebond = 6.93285849270955 | eexcv = 0.00754952155868796 | estk = -134.409591462275 | ehbond = -56.5734737662213 | exstk = -25.1715614220022 | ecoaxstk = 0 | edh = 4.86481347824082 | epot = -204.34940515799 | etot = -158.460332966485
+78500  ekin = 25.1197323578551 |  erot = 21.6016980885124 | edyn = 46.7214304463675 | ebond = 7.58086909169699 | eexcv = 0 | estk = -135.725290431549 | ehbond = -57.2648792043104 | exstk = -26.4837405395906 | ecoaxstk = 0 | edh = 4.84504430407057 | epot = -207.047996779683 | etot = -160.326566333315
+78600  ekin = 20.2168466570984 |  erot = 20.7592803405645 | edyn = 40.9761269976629 | ebond = 6.6576045247102 | eexcv = 0 | estk = -133.7548711276 | ehbond = -57.4717944968033 | exstk = -25.6791051557211 | ecoaxstk = 0 | edh = 4.95604543549937 | epot = -205.292120819915 | etot = -164.315993822252
+78700  ekin = 23.7366046397586 |  erot = 20.9215792760887 | edyn = 44.6581839158473 | ebond = 7.57252002251457 | eexcv = 0 | estk = -134.575563954315 | ehbond = -54.1618167768128 | exstk = -25.1765386945977 | ecoaxstk = 0 | edh = 4.96299950510466 | epot = -201.378399898106 | etot = -156.720215982259
+78800  ekin = 23.9485259454742 |  erot = 22.4751465159791 | edyn = 46.4236724614533 | ebond = 6.64079638255331 | eexcv = 0 | estk = -135.166279884707 | ehbond = -56.7812001709526 | exstk = -25.2902248235947 | ecoaxstk = 0 | edh = 4.90827364891079 | epot = -205.68863484779 | etot = -159.264962386337
+78900  ekin = 24.1457659813493 |  erot = 22.4525653230148 | edyn = 46.5983313043641 | ebond = 7.80384192651589 | eexcv = 0 | estk = -135.154363807855 | ehbond = -58.5490493021243 | exstk = -24.3294804053412 | ecoaxstk = 0 | edh = 4.84583971922661 | epot = -205.383211869578 | etot = -158.784880565214
+79000  ekin = 23.2840698449438 |  erot = 21.7335620689488 | edyn = 45.0176319138926 | ebond = 6.78018223107095 | eexcv = 0 | estk = -140.520009633789 | ehbond = -57.0641007337643 | exstk = -24.441912456498 | ecoaxstk = 0 | edh = 4.90973545658953 | epot = -210.33610513639 | etot = -165.318473222498
+79100  ekin = 21.57684705533 |  erot = 20.3270194368483 | edyn = 41.9038664921783 | ebond = 8.19250146425314 | eexcv = 0 | estk = -137.952925097078 | ehbond = -53.2213816710739 | exstk = -25.0033569506574 | ecoaxstk = 0 | edh = 4.92942565055317 | epot = -203.055736604003 | etot = -161.151870111825
+79200  ekin = 23.1327803611435 |  erot = 23.3746561247908 | edyn = 46.5074364859342 | ebond = 6.86823812596281 | eexcv = 0 | estk = -135.151189418266 | ehbond = -58.6245669045976 | exstk = -24.7551744569593 | ecoaxstk = 0 | edh = 4.86725818946267 | epot = -206.795434464398 | etot = -160.287997978463
+79300  ekin = 22.4587123194574 |  erot = 23.4142368672611 | edyn = 45.8729491867185 | ebond = 6.80268884750279 | eexcv = 0 | estk = -136.425538800828 | ehbond = -55.4284347881892 | exstk = -24.9789618522961 | ecoaxstk = 0 | edh = 4.90321200072724 | epot = -205.127034593083 | etot = -159.254085406365
+79400  ekin = 24.3145440387515 |  erot = 21.2861007701429 | edyn = 45.6006448088944 | ebond = 6.80218128413516 | eexcv = 0 | estk = -136.925507874803 | ehbond = -55.6648137069775 | exstk = -23.5595408864492 | ecoaxstk = 0 | edh = 4.90192869383685 | epot = -204.445752490258 | etot = -158.845107681364
+79500  ekin = 23.1301518047868 |  erot = 24.4162588466717 | edyn = 47.5464106514586 | ebond = 6.2173784066343 | eexcv = 0 | estk = -134.705280685606 | ehbond = -58.2026222170954 | exstk = -23.4485104657023 | ecoaxstk = 0 | edh = 4.88527988743474 | epot = -205.253755074335 | etot = -157.707344422876
+79600  ekin = 21.18765600735 |  erot = 22.768956663012 | edyn = 43.956612670362 | ebond = 6.85249809078216 | eexcv = 0 | estk = -137.986023961268 | ehbond = -53.4400448007137 | exstk = -24.4732980745227 | ecoaxstk = 0 | edh = 4.83291068311929 | epot = -204.213958062603 | etot = -160.257345392241
+79700  ekin = 23.5720735433231 |  erot = 22.8870881957076 | edyn = 46.4591617390307 | ebond = 8.36669982054128 | eexcv = 0 | estk = -137.244510230727 | ehbond = -55.9818429416958 | exstk = -24.1635624892382 | ecoaxstk = 0 | edh = 4.86213458708476 | epot = -204.161081254035 | etot = -157.701919515004
+79800  ekin = 24.1029419575301 |  erot = 21.3664244379507 | edyn = 45.4693663954808 | ebond = 7.45532426043421 | eexcv = 0 | estk = -139.974858930504 | ehbond = -55.3556698146417 | exstk = -22.2250785336598 | ecoaxstk = 0 | edh = 4.92344195469959 | epot = -205.176841063671 | etot = -159.70747466819
+79900  ekin = 22.5672754226843 |  erot = 22.79297469443 | edyn = 45.3602501171144 | ebond = 6.8195333277256 | eexcv = 0 | estk = -138.281714339013 | ehbond = -53.9928228263297 | exstk = -24.7106280461269 | ecoaxstk = 0 | edh = 4.85623445660151 | epot = -205.309397427143 | etot = -159.949147310029
+80000  ekin = 22.1545123177657 |  erot = 22.3885003595929 | edyn = 44.5430126773586 | ebond = 6.16207625644092 | eexcv = 0.0226634878558316 | estk = -137.190749575136 | ehbond = -56.423810258075 | exstk = -22.7182141327834 | ecoaxstk = 0 | edh = 4.89879229065806 | epot = -205.249241931039 | etot = -160.706229253681
+80100  ekin = 21.603101829429 |  erot = 20.1215674371599 | edyn = 41.7246692665889 | ebond = 6.76381792482441 | eexcv = 0 | estk = -137.683561104302 | ehbond = -56.9246981499685 | exstk = -23.8712990595495 | ecoaxstk = 0 | edh = 4.81820415667432 | epot = -206.897536232321 | etot = -165.172866965732
+80200  ekin = 22.4049656764309 |  erot = 21.4709032487 | edyn = 43.8758689251309 | ebond = 6.95528603898879 | eexcv = 0 | estk = -140.381538726821 | ehbond = -53.2189436278321 | exstk = -24.4432648212093 | ecoaxstk = 0 | edh = 4.88938793325284 | epot = -206.199073203621 | etot = -162.32320427849
+80300  ekin = 20.7629784932727 |  erot = 21.285074061623 | edyn = 42.0480525548956 | ebond = 7.05358967723998 | eexcv = 0 | estk = -138.313621548292 | ehbond = -56.1818321586345 | exstk = -24.3131342948869 | ecoaxstk = 0 | edh = 4.87314618790853 | epot = -206.881852136665 | etot = -164.833799581769
+80400  ekin = 22.6163100487356 |  erot = 21.0721073509321 | edyn = 43.6884173996677 | ebond = 6.08008552070902 | eexcv = 0 | estk = -140.590829644091 | ehbond = -54.2675889687551 | exstk = -24.415387748856 | ecoaxstk = 0 | edh = 4.90069580768866 | epot = -208.293025033304 | etot = -164.604607633637
+80500  ekin = 20.6494131208018 |  erot = 22.1675173412877 | edyn = 42.8169304620895 | ebond = 6.32835031999027 | eexcv = 0 | estk = -136.843071853212 | ehbond = -57.4641709348532 | exstk = -23.1142775101213 | ecoaxstk = 0 | edh = 4.88963201555361 | epot = -206.203537962643 | etot = -163.386607500554
+80600  ekin = 22.1520100614858 |  erot = 20.4869502856658 | edyn = 42.6389603471516 | ebond = 6.55561232739338 | eexcv = 0 | estk = -138.891217213609 | ehbond = -52.8907463575106 | exstk = -25.5399904241853 | ecoaxstk = 0 | edh = 4.80751801607117 | epot = -205.95882365184 | etot = -163.319863304688
+80700  ekin = 22.2530806662138 |  erot = 23.1975725946608 | edyn = 45.4506532608746 | ebond = 5.94111054233394 | eexcv = 0 | estk = -140.081270678119 | ehbond = -54.7566782010096 | exstk = -25.1146359543487 | ecoaxstk = 0 | edh = 4.84190089855544 | epot = -209.169573392588 | etot = -163.718920131714
+80800  ekin = 19.9084392752318 |  erot = 24.8727841307394 | edyn = 44.7812234059712 | ebond = 5.14186366046515 | eexcv = 0 | estk = -136.794880521997 | ehbond = -56.7261149497416 | exstk = -24.1475182347722 | ecoaxstk = 0 | edh = 4.85055033675811 | epot = -207.676099709288 | etot = -162.894876303317
+80900  ekin = 21.2837162424172 |  erot = 21.6421952280173 | edyn = 42.9259114704346 | ebond = 7.85814831827324 | eexcv = 0 | estk = -138.637086704869 | ehbond = -56.951565250392 | exstk = -23.8840511785989 | ecoaxstk = 0 | edh = 4.87586141818918 | epot = -206.738693397398 | etot = -163.812781926963
+81000  ekin = 22.6338572199173 |  erot = 21.436025953396 | edyn = 44.0698831733133 | ebond = 7.58538886956604 | eexcv = 0 | estk = -139.435583093664 | ehbond = -56.0055439212237 | exstk = -25.070013926775 | ecoaxstk = 0 | edh = 4.90927553683186 | epot = -208.016476535265 | etot = -163.946593361951
+81100  ekin = 23.4235028317819 |  erot = 20.6574845643134 | edyn = 44.0809873960953 | ebond = 6.1621636595855 | eexcv = 0 | estk = -136.708851939452 | ehbond = -54.5570664009155 | exstk = -24.9560077852848 | ecoaxstk = 0 | edh = 4.91507320629947 | epot = -205.144689259767 | etot = -161.063701863672
+81200  ekin = 19.8626826779475 |  erot = 22.8978298780885 | edyn = 42.760512556036 | ebond = 6.99323898357845 | eexcv = 0 | estk = -136.072989748245 | ehbond = -58.8468251589567 | exstk = -24.2263544476682 | ecoaxstk = 0 | edh = 4.94509770742912 | epot = -207.207832663862 | etot = -164.447320107826
+81300  ekin = 23.2932047899806 |  erot = 23.0889156842136 | edyn = 46.3821204741943 | ebond = 6.4055722283157 | eexcv = 0 | estk = -134.96692106179 | ehbond = -54.6399743155242 | exstk = -25.2886890724817 | ecoaxstk = 0 | edh = 4.96928063658009 | epot = -203.5207315849 | etot = -157.138611110706
+81400  ekin = 25.1077078255909 |  erot = 21.4923069215009 | edyn = 46.6000147470918 | ebond = 6.09005181246359 | eexcv = 0 | estk = -139.745346187976 | ehbond = -58.1639869000536 | exstk = -21.809132840132 | ecoaxstk = 0 | edh = 4.97131290885318 | epot = -208.657101206845 | etot = -162.057086459753
+81500  ekin = 22.9748693885194 |  erot = 21.1055996561277 | edyn = 44.0804690446471 | ebond = 6.76567634749151 | eexcv = 0.000133952232124885 | estk = -139.387129209836 | ehbond = -58.8154420996676 | exstk = -22.6973113163151 | ecoaxstk = 0 | edh = 5.01778740852124 | epot = -209.116284917574 | etot = -165.035815872927
+81600  ekin = 20.2696176714282 |  erot = 23.8257658277661 | edyn = 44.0953834991943 | ebond = 6.15941640942189 | eexcv = 0 | estk = -136.850543795371 | ehbond = -57.4141000281419 | exstk = -23.8777397011899 | ecoaxstk = 0 | edh = 5.00547869700036 | epot = -206.977488418281 | etot = -162.882104919087
+81700  ekin = 21.3409597433796 |  erot = 22.0654668282806 | edyn = 43.4064265716602 | ebond = 5.5748376407645 | eexcv = 0 | estk = -139.720002994301 | ehbond = -57.0181085569838 | exstk = -23.3707613893562 | ecoaxstk = 0 | edh = 4.95164681638156 | epot = -209.582388483495 | etot = -166.175961911834
+81800  ekin = 20.6331128154176 |  erot = 18.3642229387375 | edyn = 38.9973357541551 | ebond = 6.33701287551887 | eexcv = 0 | estk = -137.581177352376 | ehbond = -53.1497219708637 | exstk = -23.6381892379887 | ecoaxstk = 0 | edh = 5.04724784343228 | epot = -202.984827842277 | etot = -163.987492088122
+81900  ekin = 23.0828439301765 |  erot = 23.5385033693037 | edyn = 46.6213472994802 | ebond = 6.45233125363186 | eexcv = 0 | estk = -137.891373909053 | ehbond = -58.1118901423932 | exstk = -24.0884135935938 | ecoaxstk = 0 | edh = 4.97997764534251 | epot = -208.659368746066 | etot = -162.038021446586
+82000  ekin = 22.3344111232912 |  erot = 22.5833247146835 | edyn = 44.9177358379747 | ebond = 7.67879557528949 | eexcv = 0 | estk = -137.829088983305 | ehbond = -57.3164729021662 | exstk = -23.486207030492 | ecoaxstk = 0 | edh = 4.95004232788986 | epot = -206.002931012784 | etot = -161.085195174809
+82100  ekin = 23.2635055773119 |  erot = 23.1027255583192 | edyn = 46.3662311356312 | ebond = 6.67332972722691 | eexcv = 0 | estk = -138.230441922671 | ehbond = -56.3146186661093 | exstk = -23.3216284662558 | ecoaxstk = 0 | edh = 4.98665766142356 | epot = -206.206701666386 | etot = -159.840470530755
+82200  ekin = 21.3862152935026 |  erot = 23.2561841841842 | edyn = 44.6423994776868 | ebond = 6.6274981636579 | eexcv = 0 | estk = -140.685442669038 | ehbond = -56.0111413494456 | exstk = -23.6602469877142 | ecoaxstk = 0 | edh = 4.97420832014076 | epot = -208.7551245224 | etot = -164.112725044713
+82300  ekin = 19.5222631666139 |  erot = 21.3871533506341 | edyn = 40.909416517248 | ebond = 6.75150803502704 | eexcv = 0 | estk = -141.67038747016 | ehbond = -56.9188701052167 | exstk = -22.6698177265695 | ecoaxstk = 0 | edh = 4.99886164523067 | epot = -209.508705621689 | etot = -168.599289104441
+82400  ekin = 21.0219713525497 |  erot = 22.3410693071597 | edyn = 43.3630406597094 | ebond = 6.70184346579695 | eexcv = 0 | estk = -140.694034825911 | ehbond = -53.3102432549099 | exstk = -24.8011458120231 | ecoaxstk = 0 | edh = 4.95225736875813 | epot = -207.151323058289 | etot = -163.78828239858
+82500  ekin = 19.5880224226401 |  erot = 23.1998215638976 | edyn = 42.7878439865377 | ebond = 6.62383169947342 | eexcv = 0 | estk = -139.09563509596 | ehbond = -54.2242744527487 | exstk = -22.1769844896774 | ecoaxstk = 0 | edh = 5.0105543059665 | epot = -203.862508032946 | etot = -161.074664046408
+82600  ekin = 21.7869786762862 |  erot = 22.7621529099053 | edyn = 44.5491315861915 | ebond = 6.72937073451348 | eexcv = 0 | estk = -137.255603017292 | ehbond = -58.04730079044 | exstk = -22.6094967995283 | ecoaxstk = 0 | edh = 5.04398456285717 | epot = -206.13904530989 | etot = -161.589913723698
+82700  ekin = 20.9678575683354 |  erot = 23.092286754613 | edyn = 44.0601443229484 | ebond = 6.2578029924216 | eexcv = 0 | estk = -140.713851421301 | ehbond = -55.4371821909541 | exstk = -23.6247469364176 | ecoaxstk = 0 | edh = 5.04022551037329 | epot = -208.477752045878 | etot = -164.417607722929
+82800  ekin = 19.6136006969676 |  erot = 20.6001458939761 | edyn = 40.2137465909437 | ebond = 7.15513126895868 | eexcv = 0 | estk = -140.139950737887 | ehbond = -58.3190244450536 | exstk = -22.9878494191103 | ecoaxstk = 0 | edh = 4.96657216398844 | epot = -209.325121169103 | etot = -169.11137457816
+82900  ekin = 20.619421857922 |  erot = 22.5310082202364 | edyn = 43.1504300781584 | ebond = 6.43423394688114 | eexcv = 0 | estk = -140.193125647346 | ehbond = -56.4466666774543 | exstk = -24.5918907832292 | ecoaxstk = 0 | edh = 4.93954502536372 | epot = -209.857904135785 | etot = -166.707474057627
+83000  ekin = 22.8790764438915 |  erot = 23.2331499117127 | edyn = 46.1122263556041 | ebond = 5.52966055670101 | eexcv = 0 | estk = -139.366328869488 | ehbond = -56.9851861000094 | exstk = -23.5288426851389 | ecoaxstk = 0 | edh = 5.03563751173144 | epot = -209.315059586204 | etot = -163.2028332306
+83100  ekin = 26.341419816843 |  erot = 22.177240698478 | edyn = 48.518660515321 | ebond = 7.0940840686773 | eexcv = 0 | estk = -140.735633820574 | ehbond = -53.8598703717402 | exstk = -23.4146676197806 | ecoaxstk = 0 | edh = 5.06006230579333 | epot = -205.856025437624 | etot = -157.337364922303
+83200  ekin = 20.4487753999073 |  erot = 23.4869427481292 | edyn = 43.9357181480365 | ebond = 7.11837980756584 | eexcv = 0 | estk = -135.921546509899 | ehbond = -51.8057980546636 | exstk = -25.5236566250744 | ecoaxstk = 0 | edh = 4.98760617379145 | epot = -201.14501520828 | etot = -157.209297060244
+83300  ekin = 22.3466793685419 |  erot = 22.6846423824757 | edyn = 45.0313217510176 | ebond = 6.95148804499618 | eexcv = 0 | estk = -136.185141139386 | ehbond = -55.9003859433474 | exstk = -25.2222023309517 | ecoaxstk = 0 | edh = 4.91334390186514 | epot = -205.442897466824 | etot = -160.411575715806
+83400  ekin = 20.7788599064845 |  erot = 25.7341753190572 | edyn = 46.5130352255416 | ebond = 6.83393852005789 | eexcv = 0 | estk = -137.257750589073 | ehbond = -52.9488932938041 | exstk = -23.5146201087874 | ecoaxstk = 0 | edh = 4.91673762621796 | epot = -201.970587845388 | etot = -155.457552619847
+83500  ekin = 22.3093150206378 |  erot = 24.5898391857802 | edyn = 46.899154206418 | ebond = 7.43212683396783 | eexcv = 0 | estk = -137.565466473518 | ehbond = -55.3401785348719 | exstk = -23.522029066375 | ecoaxstk = 0 | edh = 4.9431350761214 | epot = -204.052412164676 | etot = -157.153257958258
+83600  ekin = 24.4614526895651 |  erot = 24.4023245871836 | edyn = 48.8637772767487 | ebond = 6.17819080700222 | eexcv = 0 | estk = -137.890272461378 | ehbond = -54.2793506033709 | exstk = -24.6123030281532 | ecoaxstk = 0 | edh = 4.91452301735487 | epot = -205.689212268545 | etot = -156.825434991796
+83700  ekin = 23.2930229311202 |  erot = 22.5933327613888 | edyn = 45.886355692509 | ebond = 5.89708800756682 | eexcv = 0 | estk = -136.041809713231 | ehbond = -56.9365535525226 | exstk = -22.9836217496627 | ecoaxstk = 0 | edh = 4.92078185450839 | epot = -205.144115153341 | etot = -159.257759460832
+83800  ekin = 25.0781014699513 |  erot = 24.27004683484 | edyn = 49.3481483047913 | ebond = 8.61150177666111 | eexcv = 0 | estk = -140.254081759227 | ehbond = -55.7863468542774 | exstk = -25.5959230495348 | ecoaxstk = 0 | edh = 4.89680283327608 | epot = -208.128047053102 | etot = -158.779898748311
+83900  ekin = 22.4984775455496 |  erot = 24.4490858357704 | edyn = 46.94756338132 | ebond = 6.20559793734006 | eexcv = 0 | estk = -141.313925925128 | ehbond = -53.8698971722686 | exstk = -22.247748853978 | ecoaxstk = 0 | edh = 4.97184167029436 | epot = -206.25413234374 | etot = -159.30656896242
+84000  ekin = 23.5023914040991 |  erot = 23.6814005908574 | edyn = 47.1837919949566 | ebond = 6.51708319446977 | eexcv = 0 | estk = -144.058577996408 | ehbond = -55.6738986730584 | exstk = -22.6206354548206 | ecoaxstk = 0 | edh = 4.98900244191142 | epot = -210.847026487905 | etot = -163.663234492949
+84100  ekin = 21.6853854508188 |  erot = 21.3382126997707 | edyn = 43.0235981505895 | ebond = 7.55376516573172 | eexcv = 0 | estk = -139.806317075085 | ehbond = -56.579988482838 | exstk = -24.0398820175965 | ecoaxstk = 0 | edh = 4.98576926296424 | epot = -207.886653146823 | etot = -164.863054996234
+84200  ekin = 20.4146430320217 |  erot = 21.7879548070182 | edyn = 42.2025978390399 | ebond = 7.10025890269085 | eexcv = 0 | estk = -136.730916402525 | ehbond = -56.7175355514025 | exstk = -23.0988733800037 | ecoaxstk = 0 | edh = 4.95311627315432 | epot = -204.493950158086 | etot = -162.291352319046
+84300  ekin = 22.3092789990139 |  erot = 23.5770156324263 | edyn = 45.8862946314402 | ebond = 5.99787947752146 | eexcv = 0 | estk = -139.877111989286 | ehbond = -56.9687980698627 | exstk = -23.762446872927 | ecoaxstk = 0 | edh = 4.97847679028819 | epot = -209.632000664266 | etot = -163.745706032826
+84400  ekin = 23.0921936313574 |  erot = 21.6653352432203 | edyn = 44.7575288745778 | ebond = 8.44566154664554 | eexcv = 0 | estk = -140.260975823287 | ehbond = -54.398072151919 | exstk = -25.1087273568132 | ecoaxstk = 0 | edh = 5.01229839472544 | epot = -206.309815390648 | etot = -161.55228651607
+84500  ekin = 21.4774447079461 |  erot = 21.5997739019261 | edyn = 43.0772186098722 | ebond = 6.85947056800332 | eexcv = 0 | estk = -139.267359961893 | ehbond = -54.8679153268814 | exstk = -24.2386184038344 | ecoaxstk = 0 | edh = 4.96878111321901 | epot = -206.545642011386 | etot = -163.468423401514
+84600  ekin = 21.8043491249972 |  erot = 24.6452248144955 | edyn = 46.4495739394928 | ebond = 6.71314523892581 | eexcv = 0 | estk = -136.980542607671 | ehbond = -57.45294094703 | exstk = -23.3322688797858 | ecoaxstk = 0 | edh = 4.9577424710361 | epot = -206.094864724525 | etot = -159.645290785032
+84700  ekin = 21.854200972549 |  erot = 21.3344334832848 | edyn = 43.1886344558337 | ebond = 5.91349812286132 | eexcv = 0 | estk = -135.530420287977 | ehbond = -55.8624351686702 | exstk = -23.6675642493716 | ecoaxstk = 0 | edh = 4.82128099761426 | epot = -204.325640585543 | etot = -161.13700612971
+84800  ekin = 20.0212437525803 |  erot = 22.5638546939886 | edyn = 42.5850984465689 | ebond = 7.40912836446426 | eexcv = 0 | estk = -137.527554016689 | ehbond = -56.7630498233429 | exstk = -22.9032284311644 | ecoaxstk = 0 | edh = 4.85838130437015 | epot = -204.926322602362 | etot = -162.341224155793
+84900  ekin = 21.6948226771543 |  erot = 22.4089701582049 | edyn = 44.1037928353592 | ebond = 6.23283393017302 | eexcv = 0 | estk = -138.146297873424 | ehbond = -55.5521824265541 | exstk = -24.7417341308363 | ecoaxstk = 0 | edh = 4.82220801153593 | epot = -207.385172489105 | etot = -163.281379653746
+85000  ekin = 25.0700423814721 |  erot = 20.4782688213534 | edyn = 45.5483112028255 | ebond = 7.14829707418912 | eexcv = 0 | estk = -141.321441840954 | ehbond = -52.3041917234693 | exstk = -23.9936489095996 | ecoaxstk = 0 | edh = 4.90326918293647 | epot = -205.567716216898 | etot = -160.019405014072
+85100  ekin = 22.648181566395 |  erot = 21.6299375196542 | edyn = 44.2781190860492 | ebond = 7.42593851015286 | eexcv = 0 | estk = -136.559435070708 | ehbond = -54.4634541220844 | exstk = -24.5789504899096 | ecoaxstk = 0 | edh = 4.88326524620604 | epot = -203.292635926344 | etot = -159.014516840294
+85200  ekin = 22.6977872905426 |  erot = 20.4625443852308 | edyn = 43.1603316757734 | ebond = 7.17716962038941 | eexcv = 0 | estk = -137.413985253597 | ehbond = -57.4933962348613 | exstk = -23.1444732846243 | ecoaxstk = 0 | edh = 4.94621059638796 | epot = -205.928474556305 | etot = -162.768142880531
+85300  ekin = 24.7661134288035 |  erot = 22.4748931910913 | edyn = 47.2410066198948 | ebond = 6.24713147710603 | eexcv = 0 | estk = -141.509670326425 | ehbond = -54.1131478137039 | exstk = -23.8453296107845 | ecoaxstk = 0 | edh = 4.94706722466038 | epot = -208.273949049147 | etot = -161.032942429252
+85400  ekin = 21.8418443764429 |  erot = 22.7160724765519 | edyn = 44.5579168529949 | ebond = 7.16008103197652 | eexcv = 0 | estk = -138.50442784261 | ehbond = -56.3186488011058 | exstk = -23.0754697298069 | ecoaxstk = 0 | edh = 4.95203914523108 | epot = -205.786426196315 | etot = -161.228509343321
+85500  ekin = 20.5584512109697 |  erot = 22.3731009727451 | edyn = 42.9315521837148 | ebond = 7.38282537770874 | eexcv = 0 | estk = -141.312929516052 | ehbond = -54.9615542837215 | exstk = -24.6695077543108 | ecoaxstk = 0 | edh = 4.94720861690787 | epot = -208.613957559468 | etot = -165.682405375753
+85600  ekin = 20.7799232477843 |  erot = 22.3571344548923 | edyn = 43.1370577026766 | ebond = 7.17342409826117 | eexcv = 0 | estk = -139.517848448384 | ehbond = -58.7231738871666 | exstk = -24.5627000519436 | ecoaxstk = 0 | edh = 4.96784788958183 | epot = -210.662450399651 | etot = -167.525392696975
+85700  ekin = 21.3402482029633 |  erot = 21.3056591553792 | edyn = 42.6459073583424 | ebond = 7.11881249543986 | eexcv = 0.00138138691230553 | estk = -140.120216355972 | ehbond = -54.8180833993572 | exstk = -22.7191220749782 | ecoaxstk = 0 | edh = 5.06221609340313 | epot = -205.475011854552 | etot = -162.829104496209
+85800  ekin = 21.7079257894897 |  erot = 20.0492951513786 | edyn = 41.7572209408684 | ebond = 6.90116262713105 | eexcv = 0 | estk = -140.526000431533 | ehbond = -57.7547310715664 | exstk = -23.4838632023744 | ecoaxstk = 0 | edh = 5.09065555555386 | epot = -209.772776522789 | etot = -168.015555581921
+85900  ekin = 20.8763300959779 |  erot = 24.5333007447883 | edyn = 45.4096308407661 | ebond = 7.1575177468302 | eexcv = 0 | estk = -138.447639523914 | ehbond = -57.5333424360671 | exstk = -24.7952734991589 | ecoaxstk = 0 | edh = 4.99306173567051 | epot = -208.625675976639 | etot = -163.216045135873
+86000  ekin = 24.0382242709109 |  erot = 19.9622522333776 | edyn = 44.0004765042885 | ebond = 5.83762126802334 | eexcv = 0 | estk = -138.000660316063 | ehbond = -56.7733442693264 | exstk = -22.7722623226273 | ecoaxstk = 0 | edh = 4.90837945489272 | epot = -206.800266185101 | etot = -162.799789680812
+86100  ekin = 21.4776715565448 |  erot = 20.4629337194038 | edyn = 41.9406052759486 | ebond = 6.92322420074219 | eexcv = 0 | estk = -136.716934731719 | ehbond = -56.345018793079 | exstk = -22.5636200051943 | ecoaxstk = 0 | edh = 4.9247966968211 | epot = -203.777552632429 | etot = -161.836947356481
+86200  ekin = 23.5640796623421 |  erot = 23.2265586642815 | edyn = 46.7906383266235 | ebond = 8.7218597143314 | eexcv = 0 | estk = -138.621290114391 | ehbond = -56.2283779262706 | exstk = -23.0951389962848 | ecoaxstk = 0 | edh = 4.94456436446519 | epot = -204.27838295815 | etot = -157.487744631526
+86300  ekin = 21.9505835797363 |  erot = 22.4321640728839 | edyn = 44.3827476526201 | ebond = 7.61762379537161 | eexcv = 0 | estk = -140.411114556388 | ehbond = -55.1175567940437 | exstk = -23.9765487298101 | ecoaxstk = 0 | edh = 4.94691227370729 | epot = -206.940684011163 | etot = -162.557936358543
+86400  ekin = 21.5856361983201 |  erot = 20.834986895476 | edyn = 42.4206230937962 | ebond = 7.02149323363758 | eexcv = 0 | estk = -138.382065652869 | ehbond = -54.5220766458327 | exstk = -25.2493798318731 | ecoaxstk = 0 | edh = 4.95530805911264 | epot = -206.176720837825 | etot = -163.756097744029
+86500  ekin = 22.7944192161167 |  erot = 21.1900699887078 | edyn = 43.9844892048245 | ebond = 7.57415242741935 | eexcv = 0 | estk = -137.909964668507 | ehbond = -55.8835761558808 | exstk = -23.9367845933661 | ecoaxstk = 0 | edh = 4.93742882536472 | epot = -205.21874416497 | etot = -161.234254960145
+86600  ekin = 25.3134612887316 |  erot = 25.1420062824679 | edyn = 50.4554675711995 | ebond = 6.86106831013348 | eexcv = 0 | estk = -136.799396022931 | ehbond = -59.0555203979845 | exstk = -24.388277877659 | ecoaxstk = 0 | edh = 4.92232482136103 | epot = -208.45980116708 | etot = -158.00433359588
+86700  ekin = 23.7670369538183 |  erot = 22.3181069683577 | edyn = 46.085143922176 | ebond = 6.18483026691118 | eexcv = 0 | estk = -137.443525496334 | ehbond = -59.9004582466226 | exstk = -22.9631816120099 | ecoaxstk = 0 | edh = 4.89916709653452 | epot = -209.223167991521 | etot = -163.138024069345
+86800  ekin = 22.9190407726336 |  erot = 23.4621635660768 | edyn = 46.3812043387104 | ebond = 7.14848638457516 | eexcv = 0 | estk = -138.42460377428 | ehbond = -57.4197605990224 | exstk = -24.1375809652457 | ecoaxstk = 0 | edh = 4.92058913422828 | epot = -207.912869819745 | etot = -161.531665481034
+86900  ekin = 21.8417332884141 |  erot = 21.771940877782 | edyn = 43.613674166196 | ebond = 6.19936182702431 | eexcv = 0 | estk = -139.331352350114 | ehbond = -51.6833925541349 | exstk = -22.8538720329539 | ecoaxstk = 0 | edh = 4.99863989714485 | epot = -202.670615213034 | etot = -159.056941046838
+87000  ekin = 25.3007122380567 |  erot = 23.1280080235266 | edyn = 48.4287202615833 | ebond = 6.65307020391391 | eexcv = 0 | estk = -137.31953174378 | ehbond = -55.9662516139022 | exstk = -21.9927432491662 | ecoaxstk = 0 | edh = 5.03540239843734 | epot = -203.590054004497 | etot = -155.161333742914
+87100  ekin = 19.9032923778034 |  erot = 21.5516189990713 | edyn = 41.4549113768746 | ebond = 7.61272394054164 | eexcv = 0 | estk = -137.375751772139 | ehbond = -56.3042204932214 | exstk = -23.1867053434696 | ecoaxstk = 0 | edh = 4.99125633152386 | epot = -204.262697336765 | etot = -162.80778595989
+87200  ekin = 22.0899375964536 |  erot = 22.0573526090824 | edyn = 44.147290205536 | ebond = 7.97082155235658 | eexcv = 0 | estk = -141.471261256811 | ehbond = -57.4666804500132 | exstk = -22.8755642843895 | ecoaxstk = 0 | edh = 4.96673326974342 | epot = -208.875951169114 | etot = -164.728660963578
+87300  ekin = 21.6157368207688 |  erot = 21.3582756640616 | edyn = 42.9740124848303 | ebond = 7.84321664217471 | eexcv = 0 | estk = -141.330682701484 | ehbond = -57.2772522361016 | exstk = -22.8340486281834 | ecoaxstk = 0 | edh = 5.05081953095996 | epot = -208.547947392634 | etot = -165.573934907804
+87400  ekin = 20.0766620965847 |  erot = 21.9495630117231 | edyn = 42.0262251083078 | ebond = 6.61518161012145 | eexcv = 0 | estk = -142.453102769095 | ehbond = -53.0784824404167 | exstk = -23.3963711200468 | ecoaxstk = 0 | edh = 5.09958139334433 | epot = -207.213193326093 | etot = -165.186968217785
+87500  ekin = 23.2480179666993 |  erot = 23.6714988372357 | edyn = 46.919516803935 | ebond = 6.87145556895637 | eexcv = 0 | estk = -141.655745264595 | ehbond = -52.267305687747 | exstk = -23.2141239680441 | ecoaxstk = 0 | edh = 5.05390050213498 | epot = -205.211818849295 | etot = -158.29230204536
+87600  ekin = 22.7963690944329 |  erot = 20.1728539450505 | edyn = 42.9692230394835 | ebond = 7.35197838030903 | eexcv = 0 | estk = -140.145402246151 | ehbond = -56.9528821037813 | exstk = -22.1021472816624 | ecoaxstk = 0 | edh = 5.02614395620678 | epot = -206.822309295079 | etot = -163.853086255596
+87700  ekin = 19.8501660160791 |  erot = 19.5229509908869 | edyn = 39.3731170069661 | ebond = 5.62754911494004 | eexcv = 0 | estk = -141.312684093934 | ehbond = -54.6196317783024 | exstk = -22.8590274262154 | ecoaxstk = 0 | edh = 5.03988436770852 | epot = -208.123909815803 | etot = -168.750792808837
+87800  ekin = 20.5018386800871 |  erot = 20.9966940980577 | edyn = 41.4985327781447 | ebond = 7.53720813650976 | eexcv = 0 | estk = -142.203978699609 | ehbond = -56.5832314349365 | exstk = -23.8482325156348 | ecoaxstk = 0 | edh = 5.01031097994718 | epot = -210.087923533723 | etot = -168.589390755578
+87900  ekin = 21.8651105221155 |  erot = 20.3993653523342 | edyn = 42.2644758744497 | ebond = 6.71744618779609 | eexcv = 0 | estk = -138.518252431157 | ehbond = -56.7522682907193 | exstk = -24.2929788887193 | ecoaxstk = 0 | edh = 5.03352116488962 | epot = -207.81253225791 | etot = -165.54805638346
+88000  ekin = 22.5452207055166 |  erot = 23.267534292368 | edyn = 45.8127549978846 | ebond = 6.06881676188044 | eexcv = 0.047746093956817 | estk = -140.355166210055 | ehbond = -52.3011433587582 | exstk = -25.6995205146737 | ecoaxstk = 0 | edh = 5.05087976442102 | epot = -207.188387463229 | etot = -161.375632465344
+88100  ekin = 22.404777725579 |  erot = 22.868874034453 | edyn = 45.273651760032 | ebond = 6.21411208145965 | eexcv = 0 | estk = -140.082834993743 | ehbond = -53.9414733996673 | exstk = -24.4209736005206 | ecoaxstk = 0 | edh = 5.06624069163323 | epot = -207.164929220838 | etot = -161.891277460806
+88200  ekin = 22.3734745526728 |  erot = 19.6173730546187 | edyn = 41.9908476072915 | ebond = 5.50902499519789 | eexcv = 0 | estk = -139.615460059051 | ehbond = -56.6428081389604 | exstk = -24.4067722154576 | ecoaxstk = 0 | edh = 5.01486174973106 | epot = -210.14115366854 | etot = -168.150306061248
+88300  ekin = 21.7800024141925 |  erot = 20.9930168499869 | edyn = 42.7730192641794 | ebond = 7.40783751337143 | eexcv = 0 | estk = -139.665010073723 | ehbond = -55.794857367888 | exstk = -24.8288026976624 | ecoaxstk = 0 | edh = 4.89042779201677 | epot = -207.990404833885 | etot = -165.217385569706
+88400  ekin = 19.95318162527 |  erot = 19.7216514341275 | edyn = 39.6748330593975 | ebond = 7.10453316648191 | eexcv = 0 | estk = -138.001509765843 | ehbond = -56.2599825479349 | exstk = -23.2441415739497 | ecoaxstk = 0 | edh = 4.84871332985007 | epot = -205.552387391396 | etot = -165.877554331998
+88500  ekin = 20.9982670149487 |  erot = 23.5835360093264 | edyn = 44.5818030242751 | ebond = 7.36527406468196 | eexcv = 0 | estk = -137.808940611287 | ehbond = -57.2587402596401 | exstk = -23.9877467088316 | ecoaxstk = 0 | edh = 4.78707864908599 | epot = -206.90307486599 | etot = -162.321271841715
+88600  ekin = 23.8059842019185 |  erot = 21.7580553361825 | edyn = 45.564039538101 | ebond = 6.18613915510934 | eexcv = 0 | estk = -136.224626782901 | ehbond = -57.4243355027407 | exstk = -25.2355488173431 | ecoaxstk = 0 | edh = 4.73942296559084 | epot = -207.958948982285 | etot = -162.394909444184
+88700  ekin = 20.7117773513052 |  erot = 21.9092590661763 | edyn = 42.6210364174815 | ebond = 7.03026132499693 | eexcv = 0 | estk = -136.560996172371 | ehbond = -56.8802406420869 | exstk = -24.0434150145569 | ecoaxstk = 0 | edh = 4.76118815053865 | epot = -205.693202353479 | etot = -163.072165935998
+88800  ekin = 21.7014928559739 |  erot = 22.766983793954 | edyn = 44.4684766499279 | ebond = 6.62367349615359 | eexcv = 0 | estk = -138.751010300756 | ehbond = -54.4947845668979 | exstk = -24.8506385935807 | ecoaxstk = 0 | edh = 4.83059216241453 | epot = -206.642167802667 | etot = -162.173691152739
+88900  ekin = 21.289168377362 |  erot = 21.3686317437511 | edyn = 42.657800121113 | ebond = 7.62948626424552 | eexcv = 0 | estk = -136.451262528784 | ehbond = -56.7800855133741 | exstk = -24.2115577119111 | ecoaxstk = 0 | edh = 4.77106463538143 | epot = -205.042354854442 | etot = -162.384554733329
+89000  ekin = 23.6171203047541 |  erot = 20.8705492787844 | edyn = 44.4876695835385 | ebond = 6.82391576485599 | eexcv = 0 | estk = -140.388471380817 | ehbond = -55.335077558747 | exstk = -24.2272398797108 | ecoaxstk = 0 | edh = 4.71377146984307 | epot = -208.413101584575 | etot = -163.925432001037
+89100  ekin = 21.6163111004443 |  erot = 21.496580710731 | edyn = 43.1128918111753 | ebond = 6.55490789697563 | eexcv = 0 | estk = -140.457040283929 | ehbond = -52.4978377435305 | exstk = -26.7975866676792 | ecoaxstk = 0 | edh = 4.78405967737074 | epot = -208.413497120792 | etot = -165.300605309617
+89200  ekin = 22.2897829887302 |  erot = 23.4042149463444 | edyn = 45.6939979350746 | ebond = 8.1261056530227 | eexcv = 0 | estk = -138.123737635996 | ehbond = -54.9558669997606 | exstk = -27.3548973853294 | ecoaxstk = 0 | edh = 4.82421125115534 | epot = -207.484185116908 | etot = -161.790187181834
+89300  ekin = 22.9475614252757 |  erot = 23.0149266347144 | edyn = 45.9624880599901 | ebond = 6.93601063402619 | eexcv = 0 | estk = -138.572532277713 | ehbond = -56.2952934874961 | exstk = -25.5306748367782 | ecoaxstk = 0 | edh = 4.79317297181834 | epot = -208.669316996142 | etot = -162.706828936152
+89400  ekin = 20.0915655473162 |  erot = 22.8944587219296 | edyn = 42.9860242692458 | ebond = 7.93955952995629 | eexcv = 0 | estk = -137.139840811177 | ehbond = -55.499719145206 | exstk = -25.8715606397251 | ecoaxstk = 0 | edh = 4.78768630147829 | epot = -205.783874764674 | etot = -162.797850495428
+89500  ekin = 23.0087206084104 |  erot = 22.2508349083636 | edyn = 45.259555516774 | ebond = 7.03576846512096 | eexcv = 0 | estk = -137.347072817472 | ehbond = -55.084200463007 | exstk = -25.6719759412803 | ecoaxstk = 0 | edh = 4.8362223344501 | epot = -206.231258422188 | etot = -160.971702905414
+89600  ekin = 20.5681639214768 |  erot = 24.0500140249101 | edyn = 44.6181779463869 | ebond = 6.78859485592923 | eexcv = 0 | estk = -140.259409922433 | ehbond = -56.5237902783644 | exstk = -25.3643981480402 | ecoaxstk = 0 | edh = 4.86380156888757 | epot = -210.495201924021 | etot = -165.877023977634
+89700  ekin = 20.0300020299363 |  erot = 21.906138854018 | edyn = 41.9361408839543 | ebond = 6.68179253077633 | eexcv = 0 | estk = -136.441054738871 | ehbond = -55.9263989748104 | exstk = -25.4129957155528 | ecoaxstk = 0 | edh = 4.8183249294227 | epot = -206.280331969035 | etot = -164.344191085081
+89800  ekin = 22.2381386226053 |  erot = 22.933530920509 | edyn = 45.1716695431143 | ebond = 7.69629004181569 | eexcv = 0 | estk = -135.717807092263 | ehbond = -55.452636543939 | exstk = -25.3398194530326 | ecoaxstk = 0 | edh = 4.84588458705873 | epot = -203.96808846036 | etot = -158.796418917246
+89900  ekin = 22.6353957506067 |  erot = 22.6436490224937 | edyn = 45.2790447731005 | ebond = 6.3424697223016 | eexcv = 0 | estk = -137.265471842407 | ehbond = -54.6066540516107 | exstk = -24.9529772123598 | ecoaxstk = 0 | edh = 4.80763753470411 | epot = -205.674995849372 | etot = -160.395951076271
+90000  ekin = 22.8432553291778 |  erot = 23.4828901918939 | edyn = 46.3261455210717 | ebond = 7.22375690661938 | eexcv = 0 | estk = -139.381266466594 | ehbond = -54.0957267385184 | exstk = -23.9278863462634 | ecoaxstk = 0 | edh = 4.91824256019491 | epot = -205.262880084561 | etot = -158.93673456349
+90100  ekin = 24.7602612571844 |  erot = 23.8287632009329 | edyn = 48.5890244581173 | ebond = 7.1999481371661 | eexcv = 0 | estk = -136.335496837302 | ehbond = -57.8567977914753 | exstk = -24.3469509504628 | ecoaxstk = 0 | edh = 4.87024208195945 | epot = -206.469055360114 | etot = -157.880030901997
+90200  ekin = 23.3950901602381 |  erot = 22.1800000174276 | edyn = 45.5750901776657 | ebond = 7.51988250729588 | eexcv = 0 | estk = -138.486374747132 | ehbond = -53.0439280698714 | exstk = -22.7880014237652 | ecoaxstk = 0 | edh = 4.9262939922474 | epot = -201.872127741226 | etot = -156.29703756356
+90300  ekin = 22.8789854784879 |  erot = 23.4422562069817 | edyn = 46.3212416854696 | ebond = 7.69686922373597 | eexcv = 0 | estk = -138.639151192832 | ehbond = -53.7871468064123 | exstk = -24.4992181643769 | ecoaxstk = 0 | edh = 4.87316004852311 | epot = -204.355486891362 | etot = -158.034245205892
+90400  ekin = 24.2012675531439 |  erot = 22.5813444433637 | edyn = 46.7826119965076 | ebond = 7.50338411583278 | eexcv = 0 | estk = -141.883975378356 | ehbond = -52.699556648068 | exstk = -22.5863195424686 | ecoaxstk = 0 | edh = 4.89846455972373 | epot = -204.768002893336 | etot = -157.985390896829
+90500  ekin = 23.3236666511121 |  erot = 24.1461969840052 | edyn = 47.4698636351173 | ebond = 7.56764067102929 | eexcv = 0 | estk = -137.706666261522 | ehbond = -57.0606961732053 | exstk = -23.8596302567292 | ecoaxstk = 0 | edh = 4.87054090976585 | epot = -206.188811110662 | etot = -158.718947475544
+90600  ekin = 21.7222463520831 |  erot = 24.5345860624481 | edyn = 46.2568324145312 | ebond = 6.23245515419702 | eexcv = 0 | estk = -135.631561874037 | ehbond = -55.2677072635979 | exstk = -25.1146891802947 | ecoaxstk = 0 | edh = 4.83073420527098 | epot = -204.950768958462 | etot = -158.69393654393
+90700  ekin = 24.6364088884071 |  erot = 23.3014211513072 | edyn = 47.9378300397143 | ebond = 6.36546812961209 | eexcv = 0.00559764615492896 | estk = -136.777236975017 | ehbond = -55.5732173852244 | exstk = -23.3195785963534 | ecoaxstk = 0 | edh = 4.85157158157213 | epot = -204.447395599255 | etot = -156.509565559541
+90800  ekin = 21.752070638227 |  erot = 23.0027017689033 | edyn = 44.7547724071303 | ebond = 6.74497874388202 | eexcv = 0 | estk = -136.198077851308 | ehbond = -57.1081041975461 | exstk = -24.0822262993493 | ecoaxstk = 0 | edh = 4.75671456588602 | epot = -205.886715038435 | etot = -161.131942631305
+90900  ekin = 23.2872622949693 |  erot = 23.0882125348452 | edyn = 46.3754748298145 | ebond = 6.86951612415464 | eexcv = 0 | estk = -138.193856688858 | ehbond = -56.9531102254902 | exstk = -25.1695762732214 | ecoaxstk = 0 | edh = 4.72162005971527 | epot = -208.725407003699 | etot = -162.349932173885
+91000  ekin = 23.486468547498 |  erot = 19.1059045728997 | edyn = 42.5923731203977 | ebond = 6.90207312371827 | eexcv = 0 | estk = -139.916390967713 | ehbond = -58.6632689619177 | exstk = -25.034620664905 | ecoaxstk = 0 | edh = 4.71738654281175 | epot = -211.994820928006 | etot = -169.402447807608
+91100  ekin = 21.8539134141287 |  erot = 20.7160611661633 | edyn = 42.569974580292 | ebond = 5.93411654507684 | eexcv = 0 | estk = -139.888683934114 | ehbond = -56.7266699097343 | exstk = -24.6682375409866 | ecoaxstk = 0 | edh = 4.71237449932883 | epot = -210.637100340429 | etot = -168.067125760137
+91200  ekin = 21.5402954566024 |  erot = 22.0501724825758 | edyn = 43.5904679391782 | ebond = 6.87181150237387 | eexcv = 0 | estk = -134.523698143719 | ehbond = -57.753108226936 | exstk = -25.2051827593254 | ecoaxstk = 0 | edh = 4.72432051869374 | epot = -205.885857108913 | etot = -162.295389169735
+91300  ekin = 20.2186636066284 |  erot = 19.847832865845 | edyn = 40.0664964724734 | ebond = 7.56144286034807 | eexcv = 0 | estk = -134.593037615047 | ehbond = -56.2927919000901 | exstk = -24.1519518203057 | ecoaxstk = 0 | edh = 4.81647670037337 | epot = -202.659861774721 | etot = -162.593365302248
+91400  ekin = 22.2100854837506 |  erot = 23.1282208900604 | edyn = 45.338306373811 | ebond = 8.65683729251174 | eexcv = 0 | estk = -136.908358297647 | ehbond = -56.8543279630217 | exstk = -23.8286472969913 | ecoaxstk = 0 | edh = 4.83413967656334 | epot = -204.100356588585 | etot = -158.762050214774
+91500  ekin = 20.5473063477096 |  erot = 22.5063784761206 | edyn = 43.0536848238302 | ebond = 8.23531581471996 | eexcv = 0 | estk = -139.136877330218 | ehbond = -56.287042448898 | exstk = -23.1609892272955 | ecoaxstk = 0 | edh = 4.80624931690142 | epot = -205.54334387479 | etot = -162.48965905096
+91600  ekin = 23.1602843009833 |  erot = 21.5737028783469 | edyn = 44.7339871793302 | ebond = 7.00170373361977 | eexcv = 0 | estk = -139.77147358547 | ehbond = -53.1895337652683 | exstk = -25.3378043622932 | ecoaxstk = 0 | edh = 4.8003732780016 | epot = -206.49673470141 | etot = -161.76274752208
+91700  ekin = 21.0347312451975 |  erot = 24.2967841394565 | edyn = 45.331515384654 | ebond = 6.37423242001369 | eexcv = 0 | estk = -139.949462003544 | ehbond = -56.1691953379037 | exstk = -24.8236369910402 | ecoaxstk = 0 | edh = 4.75348745889905 | epot = -209.814574453575 | etot = -164.483059068921
+91800  ekin = 24.1109174581238 |  erot = 23.8276863891393 | edyn = 47.9386038472631 | ebond = 8.28417584711643 | eexcv = 0 | estk = -137.278567826003 | ehbond = -57.1971650850081 | exstk = -25.2714099827079 | ecoaxstk = 0 | edh = 4.79374313396591 | epot = -206.669223912636 | etot = -158.730620065373
+91900  ekin = 21.8558320048271 |  erot = 21.5470759049624 | edyn = 43.4029079097896 | ebond = 6.8219825863149 | eexcv = 0 | estk = -137.915818224994 | ehbond = -58.91737724988 | exstk = -23.8493409760934 | ecoaxstk = 0 | edh = 4.88604762264995 | epot = -208.974506242003 | etot = -165.571598332213
+92000  ekin = 22.0486083463528 |  erot = 21.7708181828211 | edyn = 43.8194265291739 | ebond = 5.75661698762224 | eexcv = 0 | estk = -137.772549527509 | ehbond = -55.692286947388 | exstk = -24.7196590509619 | ecoaxstk = 0 | edh = 4.90109163401399 | epot = -207.526786904223 | etot = -163.707360375049
+92100  ekin = 24.1211916113147 |  erot = 21.6132539984713 | edyn = 45.734445609786 | ebond = 5.64817056883958 | eexcv = 0 | estk = -136.148974487602 | ehbond = -55.1289968645054 | exstk = -24.2038813118042 | ecoaxstk = 0 | edh = 4.76886220697738 | epot = -205.064819888095 | etot = -159.330374278309
+92200  ekin = 21.9070625325349 |  erot = 20.4808864458721 | edyn = 42.387948978407 | ebond = 7.03073496489278 | eexcv = 0 | estk = -141.435745763876 | ehbond = -54.4751674323631 | exstk = -25.2919451024997 | ecoaxstk = 0 | edh = 4.77622118057817 | epot = -209.395902153268 | etot = -167.007953174861
+92300  ekin = 21.370637314835 |  erot = 20.7759159668115 | edyn = 42.1465532816464 | ebond = 8.59316818430442 | eexcv = 0 | estk = -138.025124805816 | ehbond = -57.5969225399493 | exstk = -25.1210179973266 | ecoaxstk = 0 | edh = 4.72985298056357 | epot = -207.420044178224 | etot = -165.273490896577
+92400  ekin = 21.0284615477385 |  erot = 23.7718257030925 | edyn = 44.800287250831 | ebond = 7.05509532954484 | eexcv = 0 | estk = -138.449110645386 | ehbond = -57.0522245453469 | exstk = -23.694793608684 | ecoaxstk = 0 | edh = 4.82712095517094 | epot = -207.313912514701 | etot = -162.51362526387
+92500  ekin = 23.0502566947638 |  erot = 23.3269161752197 | edyn = 46.3771728699835 | ebond = 5.38799231374887 | eexcv = 0 | estk = -134.859121503402 | ehbond = -57.7649146873869 | exstk = -22.6038870213036 | ecoaxstk = 0 | edh = 4.87363956035043 | epot = -204.966291337993 | etot = -158.58911846801
+92600  ekin = 19.9366852779667 |  erot = 22.5574005635023 | edyn = 42.494085841469 | ebond = 5.47211114866405 | eexcv = 0 | estk = -136.234575002667 | ehbond = -53.604907578958 | exstk = -23.7582207728185 | ecoaxstk = 0 | edh = 4.94716335712251 | epot = -203.178428848657 | etot = -160.684343007188
+92700  ekin = 21.5526582072739 |  erot = 19.7959065913304 | edyn = 41.3485647986044 | ebond = 5.76824816197971 | eexcv = 0 | estk = -134.419926763388 | ehbond = -53.4111594277102 | exstk = -23.3888710449926 | ecoaxstk = 0 | edh = 4.99838893084743 | epot = -200.453320143264 | etot = -159.104755344659
+92800  ekin = 23.9378071180867 |  erot = 22.73376152641 | edyn = 46.6715686444967 | ebond = 7.80563997255917 | eexcv = 0.000675770310258875 | estk = -138.946963019436 | ehbond = -54.537130640056 | exstk = -24.8577097477806 | ecoaxstk = 0 | edh = 5.10624647979028 | epot = -205.429241184613 | etot = -158.757672540116
+92900  ekin = 21.4190633720629 |  erot = 23.0602986616934 | edyn = 44.4793620337563 | ebond = 6.82365808219823 | eexcv = 0 | estk = -140.890307132692 | ehbond = -51.4326490212757 | exstk = -23.315725474502 | ecoaxstk = 0 | edh = 5.10353125623222 | epot = -203.711492290039 | etot = -159.232130256283
+93000  ekin = 23.0076567746943 |  erot = 22.6510328594524 | edyn = 45.6586896341468 | ebond = 6.87509848177126 | eexcv = 0 | estk = -140.154195553839 | ehbond = -56.9896540656521 | exstk = -24.2958473850881 | ecoaxstk = 0 | edh = 5.08608002993037 | epot = -209.478518492878 | etot = -163.819828858731
+93100  ekin = 20.6371918882235 |  erot = 21.6481031037385 | edyn = 42.2852949919619 | ebond = 7.08093533131906 | eexcv = 0 | estk = -143.299074430736 | ehbond = -54.3629411422145 | exstk = -22.2003626663597 | ecoaxstk = 0 | edh = 5.07018059120955 | epot = -207.711262316782 | etot = -165.42596732482
+93200  ekin = 21.3932987898136 |  erot = 19.7492185952499 | edyn = 41.1425173850634 | ebond = 7.70013571942512 | eexcv = 0.0129783924667535 | estk = -141.006040919348 | ehbond = -53.8805608400354 | exstk = -23.5140041879992 | ecoaxstk = 0 | edh = 5.06688823452659 | epot = -205.620603600964 | etot = -164.478086215901
+93300  ekin = 23.1198805003714 |  erot = 22.7595280768859 | edyn = 45.8794085772573 | ebond = 6.74955732200832 | eexcv = 0 | estk = -140.424737654813 | ehbond = -55.5859917804344 | exstk = -23.3157466446666 | ecoaxstk = 0 | edh = 5.03664379405904 | epot = -207.540274963847 | etot = -161.66086638659
+93400  ekin = 23.2684603912223 |  erot = 20.7471924298671 | edyn = 44.0156528210895 | ebond = 7.03093247615982 | eexcv = 0 | estk = -139.796681360038 | ehbond = -55.4162121067415 | exstk = -23.6749859196943 | ecoaxstk = 0 | edh = 5.0121438954105 | epot = -206.844803014904 | etot = -162.829150193815
+93500  ekin = 20.378802234419 |  erot = 24.7910217066047 | edyn = 45.1698239410237 | ebond = 6.44771237851229 | eexcv = 0 | estk = -138.873192788265 | ehbond = -55.5808701389259 | exstk = -23.8137320927035 | ecoaxstk = 0 | edh = 5.06323474385303 | epot = -206.756847897529 | etot = -161.587023956505
+93600  ekin = 21.1611292116806 |  erot = 21.3210613243959 | edyn = 42.4821905360765 | ebond = 6.11721637883492 | eexcv = 0 | estk = -136.923013931087 | ehbond = -54.9147541545978 | exstk = -24.2983574688122 | ecoaxstk = 0 | edh = 4.95840174974742 | epot = -205.060507425915 | etot = -162.578316889838
+93700  ekin = 22.6497457607715 |  erot = 24.1251348315734 | edyn = 46.7748805923449 | ebond = 7.99416027252428 | eexcv = 0 | estk = -141.304624644978 | ehbond = -56.8203344736179 | exstk = -23.5246043315461 | ecoaxstk = 0 | edh = 4.9647517044711 | epot = -208.690651473147 | etot = -161.915770880802
+93800  ekin = 22.0577943597016 |  erot = 22.8639078921917 | edyn = 44.9217022518933 | ebond = 5.29834864538524 | eexcv = 0 | estk = -138.809653273357 | ehbond = -53.7054059704818 | exstk = -24.0666979887845 | ecoaxstk = 0 | edh = 4.92226604528322 | epot = -206.361142541955 | etot = -161.439440290061
+93900  ekin = 23.7246003879885 |  erot = 22.3848529518296 | edyn = 46.109453339818 | ebond = 5.74992780225277 | eexcv = 0 | estk = -140.712847882886 | ehbond = -53.90303963295 | exstk = -24.4916138123456 | ecoaxstk = 0 | edh = 4.85679296498934 | epot = -208.50078056094 | etot = -162.391327221122
+94000  ekin = 20.9155642587999 |  erot = 23.5085891022701 | edyn = 44.42415336107 | ebond = 8.44829499440513 | eexcv = 0 | estk = -138.679835193907 | ehbond = -56.6300573717238 | exstk = -24.108267873236 | ecoaxstk = 0 | edh = 4.89313532603664 | epot = -206.076730118424 | etot = -161.652576757354
+94100  ekin = 25.2172285787148 |  erot = 19.6978265671499 | edyn = 44.9150551458647 | ebond = 7.77514287178686 | eexcv = 0 | estk = -140.375504861547 | ehbond = -55.0769847965779 | exstk = -25.1619100528014 | ecoaxstk = 0 | edh = 4.81923661860073 | epot = -208.020020220538 | etot = -163.104965074674
+94200  ekin = 22.4630385098305 |  erot = 22.6808750503526 | edyn = 45.1439135601831 | ebond = 6.61058324918107 | eexcv = 2.7983673644354e-05 | estk = -137.555636775549 | ehbond = -52.0569156558748 | exstk = -23.7873384086232 | ecoaxstk = 0 | edh = 4.84654049798577 | epot = -201.942739109207 | etot = -156.798825549024
+94300  ekin = 23.7902770888796 |  erot = 22.1080592193827 | edyn = 45.8983363082622 | ebond = 7.91187091157508 | eexcv = 0 | estk = -140.112688600359 | ehbond = -52.8543770040457 | exstk = -24.864135233531 | ecoaxstk = 0 | edh = 4.9035687989439 | epot = -205.015761127417 | etot = -159.117424819155
+94400  ekin = 23.1223108641025 |  erot = 20.0938043575394 | edyn = 43.2161152216419 | ebond = 8.18299720145392 | eexcv = 0 | estk = -139.516832313103 | ehbond = -56.222687952709 | exstk = -23.973776171248 | ecoaxstk = 0 | edh = 4.93169590903515 | epot = -206.598603326571 | etot = -163.382488104929
+94500  ekin = 22.6964621530732 |  erot = 24.4930979642356 | edyn = 47.1895601173088 | ebond = 8.53760319544136 | eexcv = 0 | estk = -140.053880177648 | ehbond = -59.4051924114931 | exstk = -23.9819374298272 | ecoaxstk = 0 | edh = 4.92663902866836 | epot = -209.976767794859 | etot = -162.78720767755
+94600  ekin = 23.0441856979666 |  erot = 20.0714051543778 | edyn = 43.1155908523444 | ebond = 8.38154827722095 | eexcv = 0 | estk = -137.014893680776 | ehbond = -57.4374518950327 | exstk = -24.1905989382535 | ecoaxstk = 0 | edh = 4.93351783529195 | epot = -205.327878401549 | etot = -162.212287549205
+94700  ekin = 21.3095892900312 |  erot = 20.7824010195231 | edyn = 42.0919903095543 | ebond = 5.98074857510385 | eexcv = 0.0129266136366865 | estk = -140.36950596154 | ehbond = -56.5727988979267 | exstk = -24.387778031501 | ecoaxstk = 0 | edh = 4.90291523021902 | epot = -210.433492472008 | etot = -168.341502162454
+94800  ekin = 18.4567544561617 |  erot = 19.5328537539461 | edyn = 37.9896082101078 | ebond = 6.75770217468456 | eexcv = 0.00143003905479251 | estk = -141.544421522624 | ehbond = -55.7529360147299 | exstk = -22.6192658455636 | ecoaxstk = 0 | edh = 4.88422271863701 | epot = -208.273268450542 | etot = -170.283660240434
+94900  ekin = 22.3853695830466 |  erot = 21.4775732184026 | edyn = 43.8629428014492 | ebond = 6.12434225820731 | eexcv = 0 | estk = -137.655055258937 | ehbond = -54.3422356015195 | exstk = -24.0333967740612 | ecoaxstk = 0 | edh = 4.74571809024063 | epot = -205.16062728607 | etot = -161.297684484621
+95000  ekin = 20.551456351326 |  erot = 19.6370456772886 | edyn = 40.1885020286146 | ebond = 6.79784125325897 | eexcv = 0 | estk = -136.664845609743 | ehbond = -56.5166156003628 | exstk = -24.3591603845376 | ecoaxstk = 0 | edh = 4.83931030414206 | epot = -205.903470037242 | etot = -165.714968008628
+95100  ekin = 22.2817747663106 |  erot = 22.1566400019489 | edyn = 44.4384147682595 | ebond = 7.97346822016186 | eexcv = 0.501870548199018 | estk = -140.243939219585 | ehbond = -57.4220418046299 | exstk = -24.8601305309549 | ecoaxstk = 0 | edh = 4.90259479747804 | epot = -209.148177989331 | etot = -164.709763221072
+95200  ekin = 20.3628752492481 |  erot = 23.5102468232876 | edyn = 43.8731220725356 | ebond = 5.9186252660301 | eexcv = 0 | estk = -137.109415597499 | ehbond = -55.5895884454372 | exstk = -24.0922715122007 | ecoaxstk = 0 | edh = 4.79048601951486 | epot = -206.082164269592 | etot = -162.209042197056
+95300  ekin = 24.3334638631654 |  erot = 19.0333307202698 | edyn = 43.3667945834352 | ebond = 8.05035741445711 | eexcv = 0 | estk = -137.928051283113 | ehbond = -55.9397117084195 | exstk = -25.7953122115317 | ecoaxstk = 0 | edh = 4.76357690695553 | epot = -206.849140881651 | etot = -163.482346298216
+95400  ekin = 22.3373033800496 |  erot = 21.7026577117724 | edyn = 44.0399610918219 | ebond = 7.22422591081112 | eexcv = 0 | estk = -136.914885485184 | ehbond = -58.2465253191622 | exstk = -23.7733539392746 | ecoaxstk = 0 | edh = 4.81819068594841 | epot = -206.892348146861 | etot = -162.852387055039
+95500  ekin = 21.5208148327916 |  erot = 23.3296049813804 | edyn = 44.850419814172 | ebond = 7.07205158887471 | eexcv = 0 | estk = -137.559981823383 | ehbond = -55.1252783776677 | exstk = -25.5928288698756 | ecoaxstk = 0 | edh = 4.82843301084983 | epot = -206.377604471202 | etot = -161.52718465703
+95600  ekin = 19.8292098011999 |  erot = 21.6211067024422 | edyn = 41.4503165036421 | ebond = 7.82604895855074 | eexcv = 0.186811296472391 | estk = -136.80464972526 | ehbond = -55.5142556085544 | exstk = -24.8660551380837 | ecoaxstk = 0 | edh = 4.77546581965266 | epot = -204.396634397223 | etot = -162.946317893581
+95700  ekin = 18.9743247469583 |  erot = 22.784236310634 | edyn = 41.7585610575923 | ebond = 8.44571923348793 | eexcv = 0 | estk = -136.56224112466 | ehbond = -59.5233466204254 | exstk = -25.2277373803361 | ecoaxstk = 0 | edh = 4.73224592051276 | epot = -208.135359971421 | etot = -166.376798913828
+95800  ekin = 20.2176006659129 |  erot = 22.8294988224724 | edyn = 43.0470994883853 | ebond = 7.0434097071756 | eexcv = 0 | estk = -135.119966025391 | ehbond = -58.0247295373885 | exstk = -26.3517260408364 | ecoaxstk = 0 | edh = 4.65774121635951 | epot = -207.79527068008 | etot = -164.748171191695
+95900  ekin = 20.3811422201546 |  erot = 19.6560815660381 | edyn = 40.0372237861926 | ebond = 6.64584374571886 | eexcv = 0 | estk = -136.597209706088 | ehbond = -60.4377264843979 | exstk = -25.1899718231796 | ecoaxstk = 0 | edh = 4.71890725734403 | epot = -210.860157010603 | etot = -170.82293322441
+96000  ekin = 21.278827319567 |  erot = 19.6035336285896 | edyn = 40.8823609481566 | ebond = 7.57889223950102 | eexcv = 0 | estk = -135.155351456536 | ehbond = -57.1540043803551 | exstk = -25.845868870834 | ecoaxstk = 0 | edh = 4.64694577484865 | epot = -205.929386693375 | etot = -165.047025745218
+96100  ekin = 23.9788117039988 |  erot = 22.093787206576 | edyn = 46.0725989105749 | ebond = 7.20194188116907 | eexcv = 0 | estk = -137.438755663344 | ehbond = -56.9255625583244 | exstk = -27.5006193442741 | ecoaxstk = 0 | edh = 4.56623240573591 | epot = -210.096763279038 | etot = -164.024164368463
+96200  ekin = 22.1843554734194 |  erot = 22.071794324398 | edyn = 44.2561497978173 | ebond = 7.20954082667574 | eexcv = 0 | estk = -134.242288807796 | ehbond = -57.8012446948899 | exstk = -24.9647688835139 | ecoaxstk = 0 | edh = 4.63782551656121 | epot = -205.160936042963 | etot = -160.904786245146
+96300  ekin = 22.0561087423945 |  erot = 24.1258929043106 | edyn = 46.182001646705 | ebond = 6.90651460230639 | eexcv = 0 | estk = -134.404776305985 | ehbond = -55.5774533856089 | exstk = -26.0108054124137 | ecoaxstk = 0 | edh = 4.66676599757178 | epot = -204.41975450413 | etot = -158.237752857425
+96400  ekin = 21.6083843609737 |  erot = 24.566084295429 | edyn = 46.1744686564027 | ebond = 6.22158203064393 | eexcv = 0 | estk = -136.311819299603 | ehbond = -58.331479297711 | exstk = -24.0756831852474 | ecoaxstk = 0 | edh = 4.72654437290247 | epot = -207.770855379015 | etot = -161.596386722612
+96500  ekin = 21.3432240456636 |  erot = 20.6669189332042 | edyn = 42.0101429788677 | ebond = 6.28567268525081 | eexcv = 0 | estk = -137.049735948306 | ehbond = -56.1951906996834 | exstk = -25.2536508734883 | ecoaxstk = 0 | edh = 4.69375814627944 | epot = -207.519146689948 | etot = -165.50900371108
+96600  ekin = 19.7978244049877 |  erot = 21.7322106893969 | edyn = 41.5300350943846 | ebond = 6.23891367992042 | eexcv = 0 | estk = -135.762260404442 | ehbond = -55.5230996367297 | exstk = -26.8700184087862 | ecoaxstk = 0 | edh = 4.69659792120079 | epot = -207.219866848837 | etot = -165.689831754452
+96700  ekin = 21.1595393201505 |  erot = 20.31801627804 | edyn = 41.4775555981905 | ebond = 7.75477682913186 | eexcv = 0 | estk = -137.429966810435 | ehbond = -58.9328961543163 | exstk = -24.3240391162946 | ecoaxstk = 0 | edh = 4.76236011330993 | epot = -208.169765138604 | etot = -166.692209540413
+96800  ekin = 20.3406566858928 |  erot = 20.8409788200851 | edyn = 41.1816355059779 | ebond = 6.74330703209299 | eexcv = 0 | estk = -137.511541971925 | ehbond = -60.31129175199 | exstk = -24.5589508596995 | ecoaxstk = 0 | edh = 4.81935414764913 | epot = -210.819123403872 | etot = -169.637487897894
+96900  ekin = 18.7049299820379 |  erot = 21.2819971218762 | edyn = 39.9869271039141 | ebond = 8.69373957451792 | eexcv = 0 | estk = -138.46370686514 | ehbond = -56.9467258828079 | exstk = -25.1858855816243 | ecoaxstk = 0 | edh = 4.83763181290607 | epot = -207.064946942149 | etot = -167.078019838235
+97000  ekin = 23.1072156933014 |  erot = 24.7469420426586 | edyn = 47.85415773596 | ebond = 6.78428400510848 | eexcv = 0 | estk = -138.420175825615 | ehbond = -57.719346376182 | exstk = -25.8391948313121 | ecoaxstk = 0 | edh = 4.94730031904621 | epot = -210.247132708955 | etot = -162.392974972995
+97100  ekin = 20.4387286242187 |  erot = 22.6264713727825 | edyn = 43.0651999970012 | ebond = 7.12723645858103 | eexcv = 0 | estk = -137.237529075346 | ehbond = -58.1893378444155 | exstk = -23.1120742798588 | ecoaxstk = 0 | edh = 4.96242804158779 | epot = -206.449276699452 | etot = -163.384076702451
+97200  ekin = 20.9348638219812 |  erot = 22.7274636298735 | edyn = 43.6623274518547 | ebond = 7.16087228850328 | eexcv = 0 | estk = -139.059603029723 | ehbond = -54.9767463269992 | exstk = -25.2323134402451 | ecoaxstk = 0 | edh = 5.00834840970819 | epot = -207.099442098755 | etot = -163.437114646901
+97300  ekin = 23.1296019318639 |  erot = 24.2911421038443 | edyn = 47.4207440357082 | ebond = 7.44019256043799 | eexcv = 0 | estk = -139.910412853931 | ehbond = -58.2315510929288 | exstk = -23.5972525674721 | ecoaxstk = 0 | edh = 5.02538032576561 | epot = -209.273643628128 | etot = -161.85289959242
+97400  ekin = 22.9249734858743 |  erot = 23.181051826069 | edyn = 46.1060253119433 | ebond = 7.68120617265409 | eexcv = 0 | estk = -139.833412508048 | ehbond = -55.8654956235935 | exstk = -25.2885823406499 | ecoaxstk = 0 | edh = 4.96276719421846 | epot = -208.343517105419 | etot = -162.237491793476
+97500  ekin = 22.9768491329065 |  erot = 21.5987449226608 | edyn = 44.5755940555673 | ebond = 6.80746286809216 | eexcv = 0 | estk = -138.959181643367 | ehbond = -59.5639841059507 | exstk = -23.0222884463383 | ecoaxstk = 0 | edh = 4.98725272104484 | epot = -209.750738606519 | etot = -165.175144550952
+97600  ekin = 21.6903642709991 |  erot = 21.9843865525417 | edyn = 43.6747508235408 | ebond = 6.05877598309679 | eexcv = 0 | estk = -136.668968412483 | ehbond = -56.4699845812504 | exstk = -23.9359144220982 | ecoaxstk = 0 | edh = 4.93586923230878 | epot = -206.080222200425 | etot = -162.405471376885
+97700  ekin = 22.7276119408622 |  erot = 20.0011346745658 | edyn = 42.728746615428 | ebond = 6.33979601436362 | eexcv = 0 | estk = -136.405339759465 | ehbond = -59.001019396894 | exstk = -23.8763294279488 | ecoaxstk = 0 | edh = 4.96129607920396 | epot = -207.98159649074 | etot = -165.252849875312
+97800  ekin = 22.712041299814 |  erot = 21.3252399760712 | edyn = 44.0372812758852 | ebond = 7.57789008541379 | eexcv = 0 | estk = -136.537024506023 | ehbond = -59.6851036617532 | exstk = -22.6396132784957 | ecoaxstk = 0 | edh = 4.88113146886275 | epot = -206.402719891995 | etot = -162.36543861611
+97900  ekin = 22.4407028572957 |  erot = 24.5103478496425 | edyn = 46.9510507069381 | ebond = 7.42905142673815 | eexcv = 0 | estk = -137.244289899841 | ehbond = -55.5733016913197 | exstk = -23.7409959625519 | ecoaxstk = 0 | edh = 4.88439028142435 | epot = -204.24514584555 | etot = -157.294095138611
+98000  ekin = 23.8882028243167 |  erot = 21.1535934649198 | edyn = 45.0417962892366 | ebond = 7.95650314830348 | eexcv = 0 | estk = -138.90594113823 | ehbond = -56.7880869096065 | exstk = -22.7508989025777 | ecoaxstk = 0 | edh = 4.92725671970578 | epot = -205.561167082405 | etot = -160.519370793168
+98100  ekin = 24.4962971920248 |  erot = 21.3776308282526 | edyn = 45.8739280202775 | ebond = 6.96726987879138 | eexcv = 0 | estk = -138.26765654804 | ehbond = -59.6160703036364 | exstk = -22.4808582935499 | ecoaxstk = 0 | edh = 4.85181142716511 | epot = -208.54550383927 | etot = -162.671575818993
+98200  ekin = 20.2846047337781 |  erot = 23.1488595841915 | edyn = 43.4334643179697 | ebond = 6.28523824025317 | eexcv = 0 | estk = -137.273365104688 | ehbond = -54.9586145212422 | exstk = -26.0749580194061 | ecoaxstk = 0 | edh = 4.76185324165036 | epot = -207.259846163432 | etot = -163.826381845463
+98300  ekin = 21.4720914294206 |  erot = 21.8976472497951 | edyn = 43.3697386792157 | ebond = 5.78720545552125 | eexcv = 0 | estk = -138.670569430089 | ehbond = -52.3107465338103 | exstk = -23.6897805493333 | ecoaxstk = 0 | edh = 4.82470114699735 | epot = -204.059189910714 | etot = -160.689451231498
+98400  ekin = 22.6200867926504 |  erot = 22.3412423165482 | edyn = 44.9613291091986 | ebond = 6.32917126806367 | eexcv = 2.47357083288972e-05 | estk = -141.43423600365 | ehbond = -51.9272090524371 | exstk = -24.7150113782311 | ecoaxstk = 0 | edh = 4.80601692790771 | epot = -206.941243502638 | etot = -161.97991439344
+98500  ekin = 20.8778402597071 |  erot = 22.4712145391493 | edyn = 43.3490547988565 | ebond = 6.96812792825918 | eexcv = 0 | estk = -138.983593960312 | ehbond = -58.5833978712859 | exstk = -22.489835127473 | ecoaxstk = 0 | edh = 4.82670218395118 | epot = -208.26199684686 | etot = -164.912942048004
+98600  ekin = 21.5474831231478 |  erot = 21.6683514753501 | edyn = 43.215834598498 | ebond = 8.05066555820461 | eexcv = 0 | estk = -136.271800392616 | ehbond = -59.0091334018795 | exstk = -24.0141188749168 | ecoaxstk = 0 | edh = 4.79788077878159 | epot = -206.446506332426 | etot = -163.230671733928
+98700  ekin = 23.1329039092705 |  erot = 20.8359144436767 | edyn = 43.9688183529472 | ebond = 6.94480868691077 | eexcv = 0 | estk = -139.679725212554 | ehbond = -58.4196408367409 | exstk = -23.4846004727718 | ecoaxstk = 0 | edh = 4.91165526407023 | epot = -209.727502571086 | etot = -165.758684218138
+98800  ekin = 21.9212048177097 |  erot = 24.664920987708 | edyn = 46.5861258054177 | ebond = 6.62649504821551 | eexcv = 0 | estk = -138.712851848889 | ehbond = -59.4228748455901 | exstk = -23.0454995809457 | ecoaxstk = 0 | edh = 4.88368490593869 | epot = -209.671046321271 | etot = -163.084920515853
+98900  ekin = 19.4089535254095 |  erot = 21.5370497130104 | edyn = 40.9460032384199 | ebond = 5.54066521057838 | eexcv = 0 | estk = -135.99575085168 | ehbond = -51.4489138701778 | exstk = -23.563931715301 | ecoaxstk = 0 | edh = 4.94888699774803 | epot = -200.519044228833 | etot = -159.573040990413
+99000  ekin = 23.343323504186 |  erot = 20.8744431534962 | edyn = 44.2177666576821 | ebond = 6.94298553783165 | eexcv = 0 | estk = -139.575778290945 | ehbond = -53.3229610224342 | exstk = -24.4007519935859 | ecoaxstk = 0 | edh = 4.97918489406949 | epot = -205.377320875064 | etot = -161.159554217382
+99100  ekin = 23.3982463686246 |  erot = 24.4794525772954 | edyn = 47.87769894592 | ebond = 5.82655305154908 | eexcv = 0 | estk = -137.948554081161 | ehbond = -57.1527491785064 | exstk = -23.2774947328315 | ecoaxstk = 0 | edh = 4.95521374335525 | epot = -207.597031197595 | etot = -159.719332251675
+99200  ekin = 24.3841455292065 |  erot = 19.8948520346367 | edyn = 44.2789975638432 | ebond = 6.83802584374725 | eexcv = 0 | estk = -138.850646437439 | ehbond = -58.3910286529596 | exstk = -23.719006589458 | ecoaxstk = 0 | edh = 4.92743357130441 | epot = -209.195222264805 | etot = -164.916224700961
+99300  ekin = 22.0986946305964 |  erot = 18.7174842979912 | edyn = 40.8161789285876 | ebond = 6.64648485660767 | eexcv = 0 | estk = -137.31109220528 | ehbond = -56.2760788641324 | exstk = -24.9039166175767 | ecoaxstk = 0 | edh = 4.8711790734639 | epot = -206.973423756917 | etot = -166.157244828329
+99400  ekin = 19.7987574448612 |  erot = 21.8380412734591 | edyn = 41.6367987183203 | ebond = 6.64200394569896 | eexcv = 0 | estk = -142.215434933447 | ehbond = -54.1612769922568 | exstk = -23.4325615153391 | ecoaxstk = 0 | edh = 4.95054140731868 | epot = -208.216728088026 | etot = -166.579929369705
+99500  ekin = 23.0972954515267 |  erot = 21.7317860586203 | edyn = 44.829081510147 | ebond = 7.77775029826908 | eexcv = 0 | estk = -142.425617556744 | ehbond = -55.6119704108149 | exstk = -21.5198957984464 | ecoaxstk = 0 | edh = 5.09215796560525 | epot = -206.687575502131 | etot = -161.858493991984
+99600  ekin = 21.8866328422566 |  erot = 20.1077062111916 | edyn = 41.9943390534482 | ebond = 8.19934897048721 | eexcv = 0 | estk = -139.599140145049 | ehbond = -54.3368641420722 | exstk = -23.5683335015055 | ecoaxstk = 0 | edh = 5.07178961260158 | epot = -204.233199205538 | etot = -162.23886015209
+99700  ekin = 22.7373338066343 |  erot = 21.8478247780199 | edyn = 44.5851585846542 | ebond = 7.05727580168108 | eexcv = 0 | estk = -141.723849966539 | ehbond = -54.8765908453962 | exstk = -22.4983844116812 | ecoaxstk = 0 | edh = 5.15062912892357 | epot = -206.890920293011 | etot = -162.305761708357
+99800  ekin = 25.8004380189523 |  erot = 22.1284437587028 | edyn = 47.9288817776551 | ebond = 6.07639299104254 | eexcv = 0 | estk = -140.778356615792 | ehbond = -53.184900034231 | exstk = -22.8556618403382 | ecoaxstk = 0 | edh = 5.07811274834805 | epot = -205.664412750971 | etot = -157.735530973316
+99900  ekin = 24.9433580750723 |  erot = 22.2889437413941 | edyn = 47.2323018164663 | ebond = 7.60457325488785 | eexcv = 0 | estk = -136.394026597299 | ehbond = -56.8932872476938 | exstk = -24.4228314159251 | ecoaxstk = 0 | edh = 4.99421735654211 | epot = -205.111354649488 | etot = -157.879052833022
+100000  ekin = 22.8574850341283 |  erot = 21.7617352922632 | edyn = 44.6192203263914 | ebond = 6.92164020985054 | eexcv = 0 | estk = -136.429827232993 | ehbond = -54.6386098807738 | exstk = -22.3096666201833 | ecoaxstk = 0 | edh = 4.98376441369071 | epot = -201.472699110409 | etot = -156.853478784017
+100100  ekin = 22.9901145265631 |  erot = 23.0318697913475 | edyn = 46.0219843179106 | ebond = 7.35458358566974 | eexcv = 0 | estk = -139.332249251501 | ehbond = -52.4326427173934 | exstk = -23.5829314128456 | ecoaxstk = 0 | edh = 4.98461284953483 | epot = -203.008626946535 | etot = -156.986642628625
+100200  ekin = 23.2864001344893 |  erot = 22.8575496797451 | edyn = 46.1439498142345 | ebond = 8.68875185797001 | eexcv = 0 | estk = -140.620159799081 | ehbond = -52.5277166673094 | exstk = -24.4318892048326 | ecoaxstk = 0 | edh = 4.98932786558779 | epot = -203.901685947665 | etot = -157.75773613343
+100300  ekin = 21.9828199314365 |  erot = 22.4359578371488 | edyn = 44.4187777685853 | ebond = 8.82289245237395 | eexcv = 0 | estk = -141.953442056279 | ehbond = -51.0953791802544 | exstk = -23.1889103034442 | ecoaxstk = 0 | edh = 4.94496650406282 | epot = -202.469872583541 | etot = -158.051094814956
+100400  ekin = 23.0164116236037 |  erot = 23.8968892011612 | edyn = 46.9133008247649 | ebond = 8.00950613491994 | eexcv = 0 | estk = -139.673711944536 | ehbond = -57.6712037364526 | exstk = -23.0819642243538 | ecoaxstk = 0 | edh = 5.00017340725738 | epot = -207.417200363165 | etot = -160.5038995384
+100500  ekin = 20.693476496422 |  erot = 22.779890893058 | edyn = 43.4733673894801 | ebond = 8.55322502063796 | eexcv = 0 | estk = -137.531998444436 | ehbond = -57.0636525685171 | exstk = -24.1370945997631 | ecoaxstk = 0 | edh = 4.98301856487059 | epot = -205.196502027207 | etot = -161.723134637727
+100600  ekin = 22.395101190319 |  erot = 20.2188201149923 | edyn = 42.6139213053112 | ebond = 9.00589402524984 | eexcv = 0.000795763144476636 | estk = -138.155173329966 | ehbond = -55.1040156735336 | exstk = -25.4202833725186 | ecoaxstk = 0 | edh = 4.93777198650055 | epot = -204.735010601123 | etot = -162.121089295812
+100700  ekin = 22.6788057268397 |  erot = 21.4643241993173 | edyn = 44.143129926157 | ebond = 7.12788528351457 | eexcv = 0 | estk = -138.054795175587 | ehbond = -56.9119759337452 | exstk = -23.1971952354672 | ecoaxstk = 0 | edh = 4.89399025667083 | epot = -206.142090804614 | etot = -161.998960878457
+100800  ekin = 20.9179603546688 |  erot = 21.5001348647703 | edyn = 42.4180952194391 | ebond = 8.88037080283696 | eexcv = 0 | estk = -137.652431546505 | ehbond = -56.056242079432 | exstk = -24.1729917045075 | ecoaxstk = 0 | edh = 4.88052221932119 | epot = -204.120772308286 | etot = -161.702677088847
+100900  ekin = 25.2496560437286 |  erot = 20.775117692641 | edyn = 46.0247737363696 | ebond = 6.95014593287019 | eexcv = 0 | estk = -137.69241015237 | ehbond = -58.1249408335272 | exstk = -25.4073787648335 | ecoaxstk = 0 | edh = 4.84340052929479 | epot = -209.431183288565 | etot = -163.406409552196
+101000  ekin = 22.6931538178413 |  erot = 23.2387141736966 | edyn = 45.9318679915378 | ebond = 4.94182743613205 | eexcv = 0 | estk = -142.512214340705 | ehbond = -52.9535881381939 | exstk = -23.6979608651034 | ecoaxstk = 0 | edh = 4.94008688193999 | epot = -209.28184902593 | etot = -163.349981034392
+101100  ekin = 21.4180791214107 |  erot = 23.3386107427489 | edyn = 44.7566898641595 | ebond = 5.82760127564694 | eexcv = 0 | estk = -138.768765235772 | ehbond = -55.3236689719025 | exstk = -25.2066450784057 | ecoaxstk = 0 | edh = 4.88678277598778 | epot = -208.584695234445 | etot = -163.828005370286
+101200  ekin = 23.3490873499563 |  erot = 20.7169134438094 | edyn = 44.0660007937658 | ebond = 5.41359856184801 | eexcv = 0 | estk = -138.767552872426 | ehbond = -53.0053490231953 | exstk = -23.3957382677836 | ecoaxstk = 0 | edh = 4.87106922875133 | epot = -204.883972372806 | etot = -160.81797157904
+101300  ekin = 21.750313364691 |  erot = 21.6888528147281 | edyn = 43.439166179419 | ebond = 7.31674640325289 | eexcv = 0 | estk = -138.110687505296 | ehbond = -56.1623420136707 | exstk = -23.3289102707319 | ecoaxstk = 0 | edh = 4.83832637231077 | epot = -205.446867014135 | etot = -162.007700834716
+101400  ekin = 22.3498663552711 |  erot = 25.7232486897627 | edyn = 48.0731150450338 | ebond = 6.19399241776679 | eexcv = 0 | estk = -138.826890054925 | ehbond = -57.6120467980516 | exstk = -23.5505320599724 | ecoaxstk = 0 | edh = 4.87110760073359 | epot = -208.924368894449 | etot = -160.851253849415
+101500  ekin = 20.9942673577979 |  erot = 19.1578582095423 | edyn = 40.1521255673402 | ebond = 7.54586965947937 | eexcv = 0 | estk = -137.7435163596 | ehbond = -56.1965768813414 | exstk = -24.1180178912598 | ecoaxstk = 0 | edh = 4.93622632838398 | epot = -205.576015144338 | etot = -165.423889576998
+101600  ekin = 22.153279880197 |  erot = 20.880110355491 | edyn = 43.0333902356879 | ebond = 7.08002988050159 | eexcv = 0 | estk = -137.863741423706 | ehbond = -55.9165779565591 | exstk = -23.8861939765747 | ecoaxstk = 0 | edh = 4.93405649792231 | epot = -205.652426978416 | etot = -162.619036742728
+101700  ekin = 20.4011874850508 |  erot = 24.9443223373878 | edyn = 45.3455098224386 | ebond = 6.54845609087769 | eexcv = 0 | estk = -135.937298328216 | ehbond = -60.4518276465741 | exstk = -22.0333935292414 | ecoaxstk = 0 | edh = 4.94289274499037 | epot = -206.931170668163 | etot = -161.585660845725
+101800  ekin = 21.1460741518382 |  erot = 22.6667727862126 | edyn = 43.8128469380508 | ebond = 6.67412237235477 | eexcv = 0 | estk = -138.824996902927 | ehbond = -55.7272356966066 | exstk = -22.2223598954628 | ecoaxstk = 0 | edh = 4.90526341652479 | epot = -205.195206706117 | etot = -161.382359768066
+101900  ekin = 23.6977940581976 |  erot = 22.4954311798625 | edyn = 46.1932252380601 | ebond = 5.96428972896254 | eexcv = 0 | estk = -138.402421828583 | ehbond = -56.8593878935501 | exstk = -24.1533663156341 | ecoaxstk = 0 | edh = 4.89427343467432 | epot = -208.556612874131 | etot = -162.363387636071
+102000  ekin = 20.5965103361363 |  erot = 23.6843522049717 | edyn = 44.280862541108 | ebond = 6.65913207082936 | eexcv = 0 | estk = -137.667763539723 | ehbond = -54.3652300332515 | exstk = -23.3071455886098 | ecoaxstk = 0 | edh = 4.94302304972597 | epot = -203.737984041029 | etot = -159.457121499921
+102100  ekin = 21.7290870160658 |  erot = 18.7515285557197 | edyn = 40.4806155717855 | ebond = 7.65331691864728 | eexcv = 0 | estk = -139.187993587479 | ehbond = -56.6432258970723 | exstk = -22.9007473555 | ecoaxstk = 0 | edh = 4.86091004940052 | epot = -206.217739872003 | etot = -165.737124300218
+102200  ekin = 19.9693844106499 |  erot = 25.2178462773986 | edyn = 45.1872306880486 | ebond = 7.89921009160491 | eexcv = 0 | estk = -139.484418668546 | ehbond = -57.3804557495311 | exstk = -25.1225952746512 | ecoaxstk = 0 | edh = 4.78353742296382 | epot = -209.30472217816 | etot = -164.117491490111
+102300  ekin = 23.4921678405003 |  erot = 19.8264736209587 | edyn = 43.3186414614589 | ebond = 6.74960155590719 | eexcv = 0 | estk = -136.068566961938 | ehbond = -56.4734251760708 | exstk = -25.4360695254703 | ecoaxstk = 0 | edh = 4.85073545294829 | epot = -206.377724654624 | etot = -163.059083193165
+102400  ekin = 22.6358385239993 |  erot = 23.9867777282715 | edyn = 46.6226162522708 | ebond = 6.00977336286838 | eexcv = 0 | estk = -136.621623341463 | ehbond = -58.9557243693839 | exstk = -23.3282161948992 | ecoaxstk = 0 | edh = 4.82394026396397 | epot = -208.071850278914 | etot = -161.449234026643
+102500  ekin = 24.6844394358805 |  erot = 20.5132619647155 | edyn = 45.197701400596 | ebond = 7.3171586280913 | eexcv = 0 | estk = -138.217730928734 | ehbond = -54.5953164092203 | exstk = -24.9079218113629 | ecoaxstk = 0 | edh = 4.76067274776914 | epot = -205.643137773457 | etot = -160.445436372861
+102600  ekin = 21.9318820280114 |  erot = 23.4150658569591 | edyn = 45.3469478849705 | ebond = 7.85836463352519 | eexcv = 0 | estk = -138.912994881424 | ehbond = -55.6597956980911 | exstk = -24.9753793300873 | ecoaxstk = 0 | edh = 4.78302804404309 | epot = -206.906777232034 | etot = -161.559829347064
+102700  ekin = 20.2294519191051 |  erot = 23.8715197399326 | edyn = 44.1009716590378 | ebond = 6.92120942550361 | eexcv = 0 | estk = -140.063355633103 | ehbond = -56.597258821464 | exstk = -24.8474800351431 | ecoaxstk = 0 | edh = 4.74939900552227 | epot = -209.837486058684 | etot = -165.736514399646
+102800  ekin = 22.4393821621964 |  erot = 20.4141683806712 | edyn = 42.8535505428677 | ebond = 6.17561727881834 | eexcv = 0 | estk = -139.002413645413 | ehbond = -56.6642093649872 | exstk = -25.1128256240724 | ecoaxstk = 0 | edh = 4.7522662811929 | epot = -209.851565074462 | etot = -166.998014531594
+102900  ekin = 21.9712336465866 |  erot = 20.1314400824004 | edyn = 42.102673728987 | ebond = 7.75389239864682 | eexcv = 0.000920916165209378 | estk = -138.895265163837 | ehbond = -56.26239243812 | exstk = -26.5819358377694 | ecoaxstk = 0 | edh = 4.73992027456878 | epot = -209.244859850346 | etot = -167.142186121358
+103000  ekin = 21.1102685401447 |  erot = 23.2995528794896 | edyn = 44.4098214196343 | ebond = 7.13343901181646 | eexcv = 0 | estk = -139.111855249451 | ehbond = -55.1213965643009 | exstk = -25.4817978370757 | ecoaxstk = 0 | edh = 4.81129087255612 | epot = -207.770319766455 | etot = -163.360498346821
+103100  ekin = 22.7413575007353 |  erot = 24.8249819463572 | edyn = 47.5663394470925 | ebond = 7.24368369374787 | eexcv = 0 | estk = -140.096486574114 | ehbond = -56.8070695313066 | exstk = -24.6597298166304 | ecoaxstk = 0 | edh = 4.75857875099687 | epot = -209.561023477307 | etot = -161.994684030214
+103200  ekin = 21.1632999683758 |  erot = 22.2255262555209 | edyn = 43.3888262238967 | ebond = 7.09486601430196 | eexcv = 0 | estk = -139.081458629031 | ehbond = -56.4159835928876 | exstk = -24.1884885849742 | ecoaxstk = 0 | edh = 4.80591192285318 | epot = -207.785152869738 | etot = -164.396326645841
+103300  ekin = 20.6614098314397 |  erot = 23.755227253475 | edyn = 44.4166370849147 | ebond = 7.0058096887179 | eexcv = 0 | estk = -138.017467773506 | ehbond = -55.2053471784381 | exstk = -24.423457175279 | ecoaxstk = 0 | edh = 4.87678345480296 | epot = -205.763678983702 | etot = -161.347041898788
+103400  ekin = 23.3486079957953 |  erot = 24.8884716732603 | edyn = 48.2370796690555 | ebond = 7.40957378608909 | eexcv = 0.0242221562918169 | estk = -136.572606325302 | ehbond = -56.0978714484839 | exstk = -24.0938208868438 | ecoaxstk = 0 | edh = 4.96970245343989 | epot = -204.360800264809 | etot = -156.123720595753
+103500  ekin = 23.5074520528565 |  erot = 19.4755366893477 | edyn = 42.9829887422042 | ebond = 6.64914276040307 | eexcv = 0 | estk = -136.053880888438 | ehbond = -53.6285871938087 | exstk = -25.6199103190097 | ecoaxstk = 0 | edh = 4.95640186438999 | epot = -203.696833776463 | etot = -160.713845034259
+103600  ekin = 21.6118265077021 |  erot = 23.5173507223266 | edyn = 45.1291772300287 | ebond = 7.29841584228011 | eexcv = 0 | estk = -139.796841376946 | ehbond = -55.5274538847819 | exstk = -24.2705958492329 | ecoaxstk = 0 | edh = 4.94517294016749 | epot = -207.351302328513 | etot = -162.222125098484
+103700  ekin = 25.3552828924943 |  erot = 21.477377657919 | edyn = 46.8326605504134 | ebond = 6.30540634089423 | eexcv = 0 | estk = -137.478278310437 | ehbond = -53.5861977916443 | exstk = -23.760342317927 | ecoaxstk = 0 | edh = 4.95737315289232 | epot = -203.562038926222 | etot = -156.729378375809
+103800  ekin = 20.939573930325 |  erot = 23.9938041651345 | edyn = 44.9333780954595 | ebond = 6.36335214462551 | eexcv = 0 | estk = -135.943016737111 | ehbond = -55.0935936649938 | exstk = -23.7972502726487 | ecoaxstk = 0 | edh = 4.9946921288997 | epot = -203.475816401228 | etot = -158.542438305768
+103900  ekin = 24.5053695711206 |  erot = 21.7791327707241 | edyn = 46.2845023418447 | ebond = 7.20047712613492 | eexcv = 0 | estk = -137.081533751338 | ehbond = -55.6300654444124 | exstk = -24.9027754871479 | ecoaxstk = 0 | edh = 4.95761024308341 | epot = -205.45628731368 | etot = -159.171784971835
+104000  ekin = 21.1026524358112 |  erot = 22.4148370752818 | edyn = 43.517489511093 | ebond = 7.80951600843377 | eexcv = 0 | estk = -138.440616082975 | ehbond = -53.7891861548601 | exstk = -24.1937350394405 | ecoaxstk = 0 | edh = 5.0394599292084 | epot = -203.574561339634 | etot = -160.057071828541
+104100  ekin = 25.2828372246092 |  erot = 21.2751445683119 | edyn = 46.557981792921 | ebond = 7.87383741346924 | eexcv = 0 | estk = -136.684775906063 | ehbond = -56.7868679545307 | exstk = -24.2459184526698 | ecoaxstk = 0 | edh = 4.97972497112755 | epot = -204.863999928666 | etot = -158.306018135745
+104200  ekin = 20.4608750548958 |  erot = 22.5996146312671 | edyn = 43.0604896861629 | ebond = 7.0642142864054 | eexcv = 0 | estk = -135.885641315488 | ehbond = -54.1220034374332 | exstk = -24.0624788686891 | ecoaxstk = 0 | edh = 4.95068547335435 | epot = -202.055223861851 | etot = -158.994734175688
+104300  ekin = 22.6769978073651 |  erot = 22.5418490901065 | edyn = 45.2188468974716 | ebond = 7.69399169935331 | eexcv = 0 | estk = -137.468264076565 | ehbond = -57.1684075804506 | exstk = -23.1905353939427 | ecoaxstk = 0 | edh = 4.95756983766202 | epot = -205.175645513943 | etot = -159.956798616472
+104400  ekin = 22.2909050840407 |  erot = 23.300115916059 | edyn = 45.5910210000997 | ebond = 6.87547982327955 | eexcv = 0 | estk = -138.399789545362 | ehbond = -54.8241111554818 | exstk = -23.4119018137857 | ecoaxstk = 0 | edh = 4.87876247326398 | epot = -204.881560218086 | etot = -159.290539217986
+104500  ekin = 23.3809509955359 |  erot = 20.3188469145269 | edyn = 43.6997979100628 | ebond = 8.54781343089441 | eexcv = 0 | estk = -135.417758807159 | ehbond = -57.8571320887764 | exstk = -23.4752995264949 | ecoaxstk = 0 | edh = 4.93744520170256 | epot = -203.264931789833 | etot = -159.56513387977
+104600  ekin = 22.7647544439597 |  erot = 22.8757911812301 | edyn = 45.6405456251898 | ebond = 6.64885670038803 | eexcv = 0 | estk = -138.019391889468 | ehbond = -58.4949548793636 | exstk = -23.9561585559132 | ecoaxstk = 0 | edh = 5.01715085063581 | epot = -208.804497773721 | etot = -163.163952148531
+104700  ekin = 19.5982326650622 |  erot = 20.7718457345374 | edyn = 40.3700783995996 | ebond = 6.49415855439044 | eexcv = 0 | estk = -135.500476036146 | ehbond = -57.5459663621441 | exstk = -24.4136294343902 | ecoaxstk = 0 | edh = 4.96300707195088 | epot = -206.002906206339 | etot = -165.63282780674
+104800  ekin = 19.8538053222437 |  erot = 22.2236365615814 | edyn = 42.0774418838251 | ebond = 7.58667776482943 | eexcv = 0 | estk = -134.599773012854 | ehbond = -57.5121565746888 | exstk = -25.0845734861227 | ecoaxstk = 0 | edh = 4.88507332867569 | epot = -204.724751980161 | etot = -162.647310096336
+104900  ekin = 23.639421015458 |  erot = 20.3435411589075 | edyn = 43.9829621743655 | ebond = 7.20207698877236 | eexcv = 0 | estk = -139.947845342148 | ehbond = -55.1637447974123 | exstk = -24.5208166125504 | ecoaxstk = 0 | edh = 4.81200858639342 | epot = -207.618321176944 | etot = -163.635359002579
+105000  ekin = 19.9917861970019 |  erot = 23.328555746069 | edyn = 43.320341943071 | ebond = 6.64180072876959 | eexcv = 0 | estk = -136.848193148009 | ehbond = -52.0649202330854 | exstk = -24.8505605387018 | ecoaxstk = 0 | edh = 4.85884890737307 | epot = -202.263024283654 | etot = -158.942682340583
+105100  ekin = 21.644404639137 |  erot = 25.2861468285983 | edyn = 46.9305514677353 | ebond = 7.1783373002409 | eexcv = 0 | estk = -141.035992309625 | ehbond = -57.5043683688458 | exstk = -23.6490697174132 | ecoaxstk = 0 | edh = 4.91254326391573 | epot = -210.098549831728 | etot = -163.167998363993
+105200  ekin = 21.0759860076598 |  erot = 21.6001507987609 | edyn = 42.6761368064207 | ebond = 5.86002209829831 | eexcv = 0 | estk = -135.370351204758 | ehbond = -59.4470575423101 | exstk = -25.6823908883823 | ecoaxstk = 0 | edh = 4.78361482723507 | epot = -209.856162709917 | etot = -167.180025903496
+105300  ekin = 20.2386003421349 |  erot = 21.6206454337801 | edyn = 41.859245775915 | ebond = 6.1213294731164 | eexcv = 0 | estk = -135.657887333178 | ehbond = -60.6185752910125 | exstk = -26.4481377691618 | ecoaxstk = 0 | edh = 4.71957934579152 | epot = -211.883691574445 | etot = -170.02444579853
+105400  ekin = 21.8800532843178 |  erot = 21.282060799452 | edyn = 43.1621140837698 | ebond = 6.39761971997455 | eexcv = 0 | estk = -138.552093309807 | ehbond = -59.3695142053347 | exstk = -24.3090536102226 | ecoaxstk = 0 | edh = 4.77092157976 | epot = -211.062119825629 | etot = -167.90000574186
+105500  ekin = 22.0326808165884 |  erot = 21.7433721558789 | edyn = 43.7760529724673 | ebond = 6.70269189414047 | eexcv = 0 | estk = -135.805822354198 | ehbond = -57.6284027619183 | exstk = -24.6326758989712 | ecoaxstk = 0 | edh = 4.72821825966473 | epot = -206.635990861282 | etot = -162.859937888815
+105600  ekin = 20.5797195789946 |  erot = 20.1205778675163 | edyn = 40.7002974465109 | ebond = 7.82042917412352 | eexcv = 0 | estk = -137.338318945646 | ehbond = -56.3447814102682 | exstk = -24.6292003138453 | ecoaxstk = 0 | edh = 4.78944457962857 | epot = -205.702426916007 | etot = -165.002129469496
+105700  ekin = 22.1961115679952 |  erot = 20.1198613170724 | edyn = 42.3159728850675 | ebond = 6.8615177232554 | eexcv = 0 | estk = -139.393220550132 | ehbond = -54.3127451987867 | exstk = -24.4752379674333 | ecoaxstk = 0 | edh = 4.79629814820624 | epot = -206.52338784489 | etot = -164.207414959823
+105800  ekin = 21.9544818674418 |  erot = 20.7001144435753 | edyn = 42.6545963110171 | ebond = 5.41297085666916 | eexcv = 0 | estk = -135.715936422979 | ehbond = -57.4338078940695 | exstk = -26.3758896871772 | ecoaxstk = 0 | edh = 4.72931568703364 | epot = -209.383347460523 | etot = -166.728751149506
+105900  ekin = 22.6629917032308 |  erot = 21.2324668441096 | edyn = 43.8954585473404 | ebond = 7.38628261019415 | eexcv = 0 | estk = -137.265823106294 | ehbond = -58.2461143702791 | exstk = -24.807201133155 | ecoaxstk = 0 | edh = 4.88706847157328 | epot = -208.04578752796 | etot = -164.15032898062
+106000  ekin = 24.5608047962854 |  erot = 22.5214096565502 | edyn = 47.0822144528356 | ebond = 9.02914768029532 | eexcv = 0 | estk = -135.478443195357 | ehbond = -58.8152222040652 | exstk = -24.4611026623671 | ecoaxstk = 0 | edh = 4.87944095166351 | epot = -204.846179429831 | etot = -157.763964976995
+106100  ekin = 23.3577613194837 |  erot = 21.0073879450348 | edyn = 44.3651492645186 | ebond = 6.61036967909734 | eexcv = 0 | estk = -134.910745289564 | ehbond = -59.3206649332564 | exstk = -25.7325961626122 | ecoaxstk = 0 | edh = 4.80780039640254 | epot = -208.545836309932 | etot = -164.180687045414
+106200  ekin = 21.6978116881474 |  erot = 22.5741532942912 | edyn = 44.2719649824386 | ebond = 5.9940657782805 | eexcv = 0 | estk = -134.86610123911 | ehbond = -58.2640307037742 | exstk = -23.7062430524973 | ecoaxstk = 0 | edh = 4.8127453302024 | epot = -206.029563886898 | etot = -161.75759890446
+106300  ekin = 21.8370757049778 |  erot = 21.3659252828977 | edyn = 43.2030009878755 | ebond = 6.4676910155155 | eexcv = 0 | estk = -139.483462466563 | ehbond = -56.1741855500921 | exstk = -24.3847047506013 | ecoaxstk = 0 | edh = 4.83997566757286 | epot = -208.734686084168 | etot = -165.531685096293
+106400  ekin = 24.3577059345889 |  erot = 22.787498502201 | edyn = 47.1452044367899 | ebond = 6.90433641248634 | eexcv = 0 | estk = -136.356337504881 | ehbond = -55.3103372478482 | exstk = -24.8280652187679 | ecoaxstk = 0 | edh = 4.73123314990463 | epot = -204.859170409106 | etot = -157.713965972316
+106500  ekin = 21.645918638658 |  erot = 21.8659609904417 | edyn = 43.5118796290997 | ebond = 6.98275538516914 | eexcv = 0 | estk = -138.984179457234 | ehbond = -55.4258735320217 | exstk = -25.5834730816638 | ecoaxstk = 0 | edh = 4.78557528694124 | epot = -208.225195398809 | etot = -164.71331576971
+106600  ekin = 22.5471705149121 |  erot = 23.1248223023344 | edyn = 45.6719928172465 | ebond = 6.21644113868243 | eexcv = 0 | estk = -137.969838385897 | ehbond = -58.9315640191303 | exstk = -23.3584650678579 | ecoaxstk = 0 | edh = 4.79303670745233 | epot = -209.250389626751 | etot = -163.578396809504
+106700  ekin = 21.4423247243764 |  erot = 19.3846425235032 | edyn = 40.8269672478796 | ebond = 6.39376135131691 | eexcv = 0.00172885541772223 | estk = -136.362276795954 | ehbond = -56.7759718993459 | exstk = -25.4801980186924 | ecoaxstk = 0 | edh = 4.74274814357853 | epot = -207.48020836368 | etot = -166.6532411158
+106800  ekin = 23.7081350665004 |  erot = 22.0012558546551 | edyn = 45.7093909211556 | ebond = 6.93502309019926 | eexcv = 0.0236751091682143 | estk = -140.386871819291 | ehbond = -53.0413574429889 | exstk = -25.3574778902578 | ecoaxstk = 0 | edh = 4.7479068954449 | epot = -207.079102057725 | etot = -161.36971113657
+106900  ekin = 24.8982823055305 |  erot = 22.9199447998436 | edyn = 47.8182271053741 | ebond = 7.51732132662791 | eexcv = 3.0659461085984e-06 | estk = -136.207873174177 | ehbond = -54.2394098084319 | exstk = -26.5324500805526 | ecoaxstk = 0 | edh = 4.75699231829097 | epot = -204.705416352297 | etot = -156.887189246923
+107000  ekin = 22.5643816645887 |  erot = 22.4783036930585 | edyn = 45.0426853576472 | ebond = 7.21355199499373 | eexcv = 0 | estk = -136.531361833224 | ehbond = -55.9601820573889 | exstk = -24.1558419499019 | ecoaxstk = 0 | edh = 4.83734887578154 | epot = -204.596484969739 | etot = -159.553799612092
+107100  ekin = 24.7748405918865 |  erot = 22.8529623792348 | edyn = 47.6278029711213 | ebond = 4.42508132924377 | eexcv = 0 | estk = -138.733725096303 | ehbond = -54.1307494123079 | exstk = -25.9800893125554 | ecoaxstk = 0 | edh = 4.75654733722706 | epot = -209.662935154695 | etot = -162.035132183574
+107200  ekin = 22.581653601467 |  erot = 21.8326090562212 | edyn = 44.4142626576882 | ebond = 6.38340938907946 | eexcv = 0 | estk = -134.323780297182 | ehbond = -53.7995344804805 | exstk = -24.6813829340409 | ecoaxstk = 0 | edh = 4.81567988340465 | epot = -201.60560843922 | etot = -157.191345781532
+107300  ekin = 21.3943437607812 |  erot = 21.6656695155036 | edyn = 43.0600132762848 | ebond = 8.28465299258529 | eexcv = 0 | estk = -138.999661348642 | ehbond = -55.7145413676678 | exstk = -23.575339386023 | ecoaxstk = 0 | edh = 4.84858725411536 | epot = -205.156301855632 | etot = -162.096288579348
+107400  ekin = 22.3067532680525 |  erot = 22.3733081113214 | edyn = 44.6800613793739 | ebond = 6.9101024551935 | eexcv = 0 | estk = -137.26277114639 | ehbond = -54.7047039053728 | exstk = -25.423976009169 | ecoaxstk = 0 | edh = 4.88838108574253 | epot = -205.592967519996 | etot = -160.912906140622
+107500  ekin = 21.9890700680029 |  erot = 22.9147548277543 | edyn = 44.9038248957572 | ebond = 7.17267039252381 | eexcv = 0 | estk = -136.560910362114 | ehbond = -55.0127780298401 | exstk = -26.1424212982786 | ecoaxstk = 0 | edh = 4.86746498730296 | epot = -205.675974310406 | etot = -160.772149414649
+107600  ekin = 25.6845448172268 |  erot = 23.773201451964 | edyn = 49.4577462691908 | ebond = 8.06970678499204 | eexcv = 0 | estk = -139.707442517442 | ehbond = -54.4816452901287 | exstk = -25.1017258422286 | ecoaxstk = 0 | edh = 4.84593216841261 | epot = -206.375174696395 | etot = -156.917428427204
+107700  ekin = 24.2870817622196 |  erot = 26.0350045527962 | edyn = 50.3220863150158 | ebond = 6.68729939097369 | eexcv = 0 | estk = -137.577828805642 | ehbond = -56.0262290092989 | exstk = -25.0371926561617 | ecoaxstk = 0 | edh = 4.95190235985892 | epot = -207.00204872027 | etot = -156.679962405255
+107800  ekin = 21.5218767328925 |  erot = 20.61014137318 | edyn = 42.1320181060725 | ebond = 8.07879668641375 | eexcv = 0 | estk = -138.169828609306 | ehbond = -57.4651153376104 | exstk = -22.03275329103 | ecoaxstk = 0 | edh = 5.03505352679868 | epot = -204.553847024734 | etot = -162.421828918661
+107900  ekin = 23.8361137581577 |  erot = 23.8543379218212 | edyn = 47.6904516799789 | ebond = 7.13417586437985 | eexcv = 0 | estk = -139.809535085606 | ehbond = -55.349454868455 | exstk = -23.6151724193073 | ecoaxstk = 0 | edh = 5.00879912418723 | epot = -206.631187384802 | etot = -158.940735704823
+108000  ekin = 23.8157798761039 |  erot = 22.5491063742814 | edyn = 46.3648862503853 | ebond = 7.37430401993841 | eexcv = 0 | estk = -137.142719279877 | ehbond = -55.3731103169849 | exstk = -22.8670811052031 | ecoaxstk = 0 | edh = 4.97460269347271 | epot = -203.034003988654 | etot = -156.669117738268
+108100  ekin = 25.0669534568003 |  erot = 21.8971860671955 | edyn = 46.9641395239958 | ebond = 6.5826293751597 | eexcv = 0 | estk = -137.380845073879 | ehbond = -54.1352012926341 | exstk = -24.4118510986547 | ecoaxstk = 0 | edh = 5.00531824071725 | epot = -204.33994984929 | etot = -157.375810325295
+108200  ekin = 21.4761809062892 |  erot = 22.1273770387912 | edyn = 43.6035579450804 | ebond = 7.02149439103092 | eexcv = 0 | estk = -137.206740722217 | ehbond = -52.5058625120951 | exstk = -23.1679245659743 | ecoaxstk = 0 | edh = 5.07017337523743 | epot = -200.788860034018 | etot = -157.185302088938
+108300  ekin = 20.4555142697585 |  erot = 22.8858499330953 | edyn = 43.3413642028538 | ebond = 10.4741645760433 | eexcv = 0 | estk = -139.550954230991 | ehbond = -55.0513887494092 | exstk = -23.9975311947283 | ecoaxstk = 0 | edh = 4.95385410219358 | epot = -203.171855496891 | etot = -159.830491294038
+108400  ekin = 20.422522178014 |  erot = 22.5168438572376 | edyn = 42.9393660352516 | ebond = 7.16363669634049 | eexcv = 0 | estk = -139.455095220349 | ehbond = -55.3844055084765 | exstk = -24.2214318962329 | ecoaxstk = 0 | edh = 4.85098632682155 | epot = -207.046309601896 | etot = -164.106943566645
+108500  ekin = 22.1823457269555 |  erot = 23.1269391860889 | edyn = 45.3092849130445 | ebond = 6.56023176764315 | eexcv = 0 | estk = -139.097457861638 | ehbond = -55.4740822968763 | exstk = -25.1491279508596 | ecoaxstk = 0 | edh = 4.83822601579087 | epot = -208.32221032594 | etot = -163.012925412896
+108600  ekin = 21.0105547504355 |  erot = 20.74924380606 | edyn = 41.7597985564955 | ebond = 9.07123151638519 | eexcv = 0 | estk = -136.395740323149 | ehbond = -58.5389298431285 | exstk = -23.5127410648552 | ecoaxstk = 0 | edh = 4.81964054377116 | epot = -204.556539170976 | etot = -162.796740614481
+108700  ekin = 20.353831556844 |  erot = 21.8491352589283 | edyn = 42.2029668157724 | ebond = 7.20010582348967 | eexcv = 0 | estk = -140.033689034159 | ehbond = -58.008796974963 | exstk = -24.905904136688 | ecoaxstk = 0 | edh = 4.82018842255649 | epot = -210.928095899764 | etot = -168.725129083992
+108800  ekin = 19.5341162492727 |  erot = 21.9136650398688 | edyn = 41.4477812891415 | ebond = 5.29020908435111 | eexcv = 0.080107562280354 | estk = -138.128933096984 | ehbond = -55.8330502980046 | exstk = -23.9577278739316 | ecoaxstk = 0 | edh = 4.84452503183059 | epot = -207.704869590458 | etot = -166.257088301316
+108900  ekin = 20.9021389549188 |  erot = 20.7539605023481 | edyn = 41.6560994572669 | ebond = 5.64210356759268 | eexcv = 0 | estk = -138.880100828929 | ehbond = -58.1453899919234 | exstk = -24.3307399067543 | ecoaxstk = 0 | edh = 4.84124005038493 | epot = -210.872887109629 | etot = -169.216787652362
+109000  ekin = 23.8223209154538 |  erot = 23.0722703378479 | edyn = 46.8945912533018 | ebond = 7.23944993952523 | eexcv = 0 | estk = -136.719407047459 | ehbond = -57.3631534437979 | exstk = -24.5664993820717 | ecoaxstk = 0 | edh = 4.75775849893988 | epot = -206.651851434864 | etot = -159.757260181562
+109100  ekin = 21.941860046175 |  erot = 21.0671590310073 | edyn = 43.0090190771824 | ebond = 8.1234275650542 | eexcv = 0 | estk = -135.483975262175 | ehbond = -58.2643653508987 | exstk = -25.7825948180577 | ecoaxstk = 0 | edh = 4.71143668396082 | epot = -206.696071182116 | etot = -163.687052104934
+109200  ekin = 25.1778295919084 |  erot = 22.3269769067097 | edyn = 47.5048064986181 | ebond = 5.50162066232305 | eexcv = 0 | estk = -137.160367122632 | ehbond = -56.962511602773 | exstk = -25.5501518268677 | ecoaxstk = 0 | edh = 4.75385431663532 | epot = -209.417555573314 | etot = -161.912749074696
+109300  ekin = 25.4858645089726 |  erot = 21.4073496491532 | edyn = 46.8932141581258 | ebond = 6.97725519626515 | eexcv = 0.000171053220965265 | estk = -136.198122465824 | ehbond = -59.1789776459774 | exstk = -24.7959494473089 | ecoaxstk = 0 | edh = 4.73849507957487 | epot = -208.45712823005 | etot = -161.563914071924
+109400  ekin = 23.9509518807552 |  erot = 21.8895063437916 | edyn = 45.8404582245468 | ebond = 8.0840713101431 | eexcv = 0 | estk = -135.861614571463 | ehbond = -57.4447750797153 | exstk = -26.2393670351575 | ecoaxstk = 0 | edh = 4.71118500053402 | epot = -206.750500375658 | etot = -160.910042151111
+109500  ekin = 21.2172805053036 |  erot = 26.3560836229112 | edyn = 47.5733641282148 | ebond = 7.180190193184 | eexcv = 0 | estk = -135.314875640359 | ehbond = -59.2657224044966 | exstk = -25.0338064541216 | ecoaxstk = 0 | edh = 4.76650161530758 | epot = -207.667712690486 | etot = -160.094348562271
+109600  ekin = 18.7729233517492 |  erot = 22.8126822963293 | edyn = 41.5856056480785 | ebond = 6.41422462266304 | eexcv = 0 | estk = -135.506076834709 | ehbond = -56.3087056592194 | exstk = -23.295476662047 | ecoaxstk = 0 | edh = 4.82309938337313 | epot = -203.872935149939 | etot = -162.28732950186
+109700  ekin = 22.2481442694477 |  erot = 22.4143064779831 | edyn = 44.6624507474308 | ebond = 5.76960532853696 | eexcv = 0 | estk = -134.037256316995 | ehbond = -56.5392550753278 | exstk = -24.4555391403352 | ecoaxstk = 0 | edh = 4.80764769503516 | epot = -204.454797509086 | etot = -159.792346761655
+109800  ekin = 21.7557675169307 |  erot = 22.5650951747899 | edyn = 44.3208626917206 | ebond = 7.07869540562557 | eexcv = 0 | estk = -138.424227549222 | ehbond = -55.7757087340729 | exstk = -24.590905492582 | ecoaxstk = 0 | edh = 4.85599406462981 | epot = -206.856152305621 | etot = -162.535289613901
+109900  ekin = 23.0730606709878 |  erot = 22.1959921448588 | edyn = 45.2690528158466 | ebond = 6.05483789300861 | eexcv = 0 | estk = -134.431994649717 | ehbond = -58.6201191064312 | exstk = -25.5023095820337 | ecoaxstk = 0 | edh = 4.83734014697489 | epot = -207.662245298198 | etot = -162.393192482351
+110000  ekin = 23.9321754520519 |  erot = 20.7595588450028 | edyn = 44.6917342970546 | ebond = 7.71385457004504 | eexcv = 0.0336732411670673 | estk = -136.927838157402 | ehbond = -57.4907709177067 | exstk = -26.1049637681459 | ecoaxstk = 0 | edh = 4.8269032773538 | epot = -207.949141754688 | etot = -163.257407457634
+110100  ekin = 23.6211592020089 |  erot = 23.2799630625733 | edyn = 46.9011222645823 | ebond = 7.12256883887753 | eexcv = 0 | estk = -136.379064714202 | ehbond = -56.5584880623828 | exstk = -23.875405478005 | ecoaxstk = 0 | edh = 4.84624455580402 | epot = -204.844144859908 | etot = -157.943022595326
+110200  ekin = 21.9330552563281 |  erot = 22.9634073095238 | edyn = 44.8964625658519 | ebond = 6.46026919016416 | eexcv = 0 | estk = -134.64260400703 | ehbond = -58.2806183014332 | exstk = -23.2989183603071 | ecoaxstk = 0 | edh = 4.84964382074017 | epot = -204.912227657865 | etot = -160.015765092014
+110300  ekin = 20.8384585638461 |  erot = 20.4667196293578 | edyn = 41.3051781932039 | ebond = 6.66149697935395 | eexcv = 0.0210731073893275 | estk = -138.435149908734 | ehbond = -54.8554515128272 | exstk = -24.6143545849936 | ecoaxstk = 0 | edh = 4.8846483611116 | epot = -206.3377375587 | etot = -165.032559365496
+110400  ekin = 21.3878969063234 |  erot = 22.2070702554075 | edyn = 43.5949671617309 | ebond = 5.70042634730209 | eexcv = 0 | estk = -138.152976499015 | ehbond = -54.1904357831086 | exstk = -25.4532735965651 | ecoaxstk = 0 | edh = 4.90833954136763 | epot = -207.187919990019 | etot = -163.592952828288
+110500  ekin = 20.6298892368143 |  erot = 18.3214184736 | edyn = 38.9513077104143 | ebond = 7.93166035208552 | eexcv = 0 | estk = -137.488446177852 | ehbond = -58.9419159552328 | exstk = -24.360460797409 | ecoaxstk = 0 | edh = 4.93805805011998 | epot = -207.921104528288 | etot = -168.969796817874
+110600  ekin = 22.1024127716301 |  erot = 21.2069262886374 | edyn = 43.3093390602675 | ebond = 7.77220345732273 | eexcv = 0 | estk = -135.883020241771 | ehbond = -58.2871520381739 | exstk = -23.9058124042695 | ecoaxstk = 0 | edh = 4.89267968668559 | epot = -205.411101540206 | etot = -162.101762479938
+110700  ekin = 20.8035680910519 |  erot = 21.7854452507904 | edyn = 42.5890133418423 | ebond = 7.57371048862356 | eexcv = 0 | estk = -137.110428444418 | ehbond = -54.1012484146045 | exstk = -24.5234159341601 | ecoaxstk = 0 | edh = 4.88584914049075 | epot = -203.275533164068 | etot = -160.686519822226
+110800  ekin = 20.4955922945204 |  erot = 23.6374474343511 | edyn = 44.1330397288715 | ebond = 6.68115845614095 | eexcv = 0 | estk = -136.089330149188 | ehbond = -54.7058063622489 | exstk = -24.0497804368998 | ecoaxstk = 0 | edh = 4.8574907718289 | epot = -203.306267720367 | etot = -159.173227991495
+110900  ekin = 23.6530801579092 |  erot = 20.8570483335585 | edyn = 44.5101284914677 | ebond = 5.49486218380231 | eexcv = 0 | estk = -135.301806568953 | ehbond = -56.9785598210481 | exstk = -25.206732564494 | ecoaxstk = 0 | edh = 4.81034174306357 | epot = -207.181895027629 | etot = -162.671766536161
+111000  ekin = 22.4672456351136 |  erot = 20.4719989503419 | edyn = 42.9392445854555 | ebond = 7.13568790927284 | eexcv = 0 | estk = -139.721266041392 | ehbond = -56.4703332441075 | exstk = -24.2734142956295 | ecoaxstk = 0 | edh = 4.85170123659623 | epot = -208.47762443526 | etot = -165.538379849805
+111100  ekin = 19.7602862988949 |  erot = 21.9832189521237 | edyn = 41.7435052510186 | ebond = 5.84930639957897 | eexcv = 0 | estk = -137.443624617419 | ehbond = -55.6701088940319 | exstk = -26.6075431659018 | ecoaxstk = 0 | edh = 4.9054355825405 | epot = -208.966534695233 | etot = -167.223029444214
+111200  ekin = 22.2944783409268 |  erot = 25.8558928071908 | edyn = 48.1503711481175 | ebond = 7.40569475916736 | eexcv = 0 | estk = -138.86853059537 | ehbond = -56.409046709678 | exstk = -24.9708331979736 | ecoaxstk = 0 | edh = 4.89659941339134 | epot = -207.946116330463 | etot = -159.795745182346
+111300  ekin = 23.726886756372 |  erot = 21.456362331896 | edyn = 45.183249088268 | ebond = 7.88456404517911 | eexcv = 0 | estk = -138.580123172062 | ehbond = -55.1118228842031 | exstk = -26.0286393622011 | ecoaxstk = 0 | edh = 4.88040818316066 | epot = -206.955613190126 | etot = -161.772364101858
+111400  ekin = 18.9665888081373 |  erot = 22.7359903179869 | edyn = 41.7025791261242 | ebond = 7.71384436097221 | eexcv = 0 | estk = -137.437178050505 | ehbond = -58.818783490753 | exstk = -24.9427549784803 | ecoaxstk = 0 | edh = 4.85113164758076 | epot = -208.633740511186 | etot = -166.931161385062
+111500  ekin = 25.7617444681787 |  erot = 20.6046176201853 | edyn = 46.3663620883639 | ebond = 8.00728227274386 | eexcv = 0 | estk = -135.481772636317 | ehbond = -55.8266331847271 | exstk = -23.942553744403 | ecoaxstk = 0 | edh = 4.80836961411012 | epot = -202.435307678594 | etot = -156.06894559023
+111600  ekin = 22.5198862706349 |  erot = 25.2407072875097 | edyn = 47.7605935581446 | ebond = 8.06677106098316 | eexcv = 0 | estk = -135.302790111481 | ehbond = -55.619200810921 | exstk = -25.0293174187319 | ecoaxstk = 0 | edh = 4.78275447077283 | epot = -203.101782809378 | etot = -155.341189251233
+111700  ekin = 21.7995504582084 |  erot = 20.1171028864325 | edyn = 41.9166533446408 | ebond = 7.97065542344614 | eexcv = 0.0818955241318422 | estk = -135.91859738026 | ehbond = -56.4554967143139 | exstk = -25.338415037338 | ecoaxstk = 0 | edh = 4.82876523545486 | epot = -204.831192948879 | etot = -162.914539604238
+111800  ekin = 22.4791867889142 |  erot = 24.8517987011741 | edyn = 47.3309854900883 | ebond = 6.97920129889658 | eexcv = 0 | estk = -133.915941032755 | ehbond = -55.1514074742333 | exstk = -25.1370974596307 | ecoaxstk = 0 | edh = 4.74703840395963 | epot = -202.478206263763 | etot = -155.147220773675
+111900  ekin = 20.2645398468908 |  erot = 20.2272622786741 | edyn = 40.4918021255649 | ebond = 7.57154763814971 | eexcv = 0 | estk = -136.888940236982 | ehbond = -54.0927899185617 | exstk = -24.1407223612752 | ecoaxstk = 0 | edh = 4.70892519413499 | epot = -202.841979684534 | etot = -162.350177558969
+112000  ekin = 21.7136841994921 |  erot = 22.861370087422 | edyn = 44.5750542869141 | ebond = 6.77946566409669 | eexcv = 0 | estk = -138.833485298312 | ehbond = -55.8572247016567 | exstk = -25.0403569120078 | ecoaxstk = 0 | edh = 4.76234324957005 | epot = -208.18925799831 | etot = -163.614203711396
+112100  ekin = 21.0593045455162 |  erot = 22.538886369464 | edyn = 43.5981909149802 | ebond = 8.15904622419269 | eexcv = 0 | estk = -136.240114131962 | ehbond = -53.7714449986331 | exstk = -25.2283825510717 | ecoaxstk = 0 | edh = 4.84125310486872 | epot = -202.239642352605 | etot = -158.641451437625
+112200  ekin = 22.8414481989671 |  erot = 21.7487567992852 | edyn = 44.5902049982523 | ebond = 8.52112878016729 | eexcv = 0 | estk = -134.344020643967 | ehbond = -58.801348841197 | exstk = -25.0945271091206 | ecoaxstk = 0 | edh = 4.81110542509281 | epot = -204.907662389025 | etot = -160.317457390772
+112300  ekin = 24.6097555223266 |  erot = 22.1229356247399 | edyn = 46.7326911470665 | ebond = 8.09748747541275 | eexcv = 0 | estk = -137.649146309342 | ehbond = -56.8687858271042 | exstk = -24.8347972469115 | ecoaxstk = 0 | edh = 4.78841016023599 | epot = -206.466831747709 | etot = -159.734140600642
+112400  ekin = 22.8666415332126 |  erot = 22.2320875695652 | edyn = 45.0987291027778 | ebond = 6.56335053706392 | eexcv = 0 | estk = -137.159238020675 | ehbond = -55.7813998429628 | exstk = -24.99220330672 | ecoaxstk = 0 | edh = 4.84142161144515 | epot = -206.528069021849 | etot = -161.429339919071
+112500  ekin = 21.4504199093648 |  erot = 21.6055328108601 | edyn = 43.0559527202248 | ebond = 6.94834583708921 | eexcv = 0 | estk = -136.266170738244 | ehbond = -57.829814685808 | exstk = -24.5775385133042 | ecoaxstk = 0 | edh = 4.81205958727441 | epot = -206.913118512992 | etot = -163.857165792767
+112600  ekin = 23.8225134109632 |  erot = 20.0648395829041 | edyn = 43.8873529938673 | ebond = 7.51249047383193 | eexcv = 0 | estk = -139.589798025537 | ehbond = -55.169747492496 | exstk = -23.5688229955833 | ecoaxstk = 0 | edh = 4.91130034759435 | epot = -205.90457769219 | etot = -162.017224698323
+112700  ekin = 21.2051129983018 |  erot = 21.002287524642 | edyn = 42.2074005229438 | ebond = 6.15196159919828 | eexcv = 0 | estk = -137.056309231875 | ehbond = -53.7989919764531 | exstk = -25.2044739897534 | ecoaxstk = 0 | edh = 4.89728053552444 | epot = -205.010533063359 | etot = -162.803132540415
+112800  ekin = 21.7930415177505 |  erot = 22.7128774260337 | edyn = 44.5059189437842 | ebond = 6.94690757437457 | eexcv = 0 | estk = -139.02819055379 | ehbond = -58.7491304512266 | exstk = -24.2018703101624 | ecoaxstk = 0 | edh = 4.87492725590183 | epot = -210.157356484902 | etot = -165.651437541118
+112900  ekin = 20.4301846247971 |  erot = 24.7955095872124 | edyn = 45.2256942120095 | ebond = 7.69929859281867 | eexcv = 0 | estk = -137.538933725969 | ehbond = -58.9987051021371 | exstk = -23.5825126757697 | ecoaxstk = 0 | edh = 4.90509532319854 | epot = -207.515757587859 | etot = -162.290063375849
+113000  ekin = 22.153283498121 |  erot = 23.4644706180103 | edyn = 45.6177541161313 | ebond = 7.09407058197592 | eexcv = 0 | estk = -137.703623250026 | ehbond = -58.2301605882673 | exstk = -23.9756036961383 | ecoaxstk = 0 | edh = 4.92376664767266 | epot = -207.891550304783 | etot = -162.273796188652
+113100  ekin = 21.5111988834135 |  erot = 22.8735865467513 | edyn = 44.3847854301648 | ebond = 7.50977445609862 | eexcv = 0 | estk = -135.898930195628 | ehbond = -59.4051888973181 | exstk = -24.095045061466 | ecoaxstk = 0 | edh = 4.96631344195399 | epot = -206.923076256359 | etot = -162.538290826195
+113200  ekin = 21.8856418013394 |  erot = 20.1070278712101 | edyn = 41.9926696725495 | ebond = 7.14949775228162 | eexcv = 0.00219771055211703 | estk = -136.718707426201 | ehbond = -58.1697064593712 | exstk = -25.9119572986793 | ecoaxstk = 0 | edh = 4.94443973887365 | epot = -208.704235982545 | etot = -166.711566309995
+113300  ekin = 21.9810351552926 |  erot = 20.5108126320595 | edyn = 42.4918477873521 | ebond = 7.91367446023526 | eexcv = 0 | estk = -139.717420614961 | ehbond = -57.3944559708841 | exstk = -24.3037677268452 | ecoaxstk = 0 | edh = 4.911248163809 | epot = -208.590721688646 | etot = -166.098873901294
+113400  ekin = 20.934044383062 |  erot = 21.8659234471911 | edyn = 42.799967830253 | ebond = 6.8862958584932 | eexcv = 0 | estk = -138.354492119484 | ehbond = -57.0264985389744 | exstk = -24.1026845892867 | ecoaxstk = 0 | edh = 4.8533743864754 | epot = -207.744005002776 | etot = -164.944037172523
+113500  ekin = 23.7584545095085 |  erot = 22.7316413406147 | edyn = 46.4900958501232 | ebond = 6.26734136156096 | eexcv = 0 | estk = -135.473584132959 | ehbond = -55.0855007981156 | exstk = -23.7721900755704 | ecoaxstk = 0 | edh = 4.96666361011165 | epot = -203.097270034972 | etot = -156.607174184849
+113600  ekin = 23.4178282438693 |  erot = 23.8647261721006 | edyn = 47.2825544159699 | ebond = 7.0217422348518 | eexcv = 0 | estk = -137.716674180611 | ehbond = -54.4272058601144 | exstk = -23.6941188159948 | ecoaxstk = 0 | edh = 5.040258945611 | epot = -203.775997676258 | etot = -156.493443260288
+113700  ekin = 20.1979092891198 |  erot = 22.9918891773764 | edyn = 43.1897984664962 | ebond = 8.34154940643317 | eexcv = 0 | estk = -137.006732100925 | ehbond = -56.1028047185405 | exstk = -23.9427652543108 | ecoaxstk = 0 | edh = 4.9637835149721 | epot = -203.746969152371 | etot = -160.557170685875
+113800  ekin = 23.3369505682993 |  erot = 20.8910064135856 | edyn = 44.227956981885 | ebond = 7.38286494184601 | eexcv = 0 | estk = -136.951144873038 | ehbond = -55.7008054497102 | exstk = -23.6742359755265 | ecoaxstk = 0 | edh = 4.91341857336934 | epot = -204.029902783059 | etot = -159.801945801174
+113900  ekin = 22.0763545619476 |  erot = 23.474475655801 | edyn = 45.5508302177486 | ebond = 6.5579176467145 | eexcv = 0 | estk = -139.408228317936 | ehbond = -55.5548129161739 | exstk = -24.2094452249507 | ecoaxstk = 0 | edh = 4.95721192436151 | epot = -207.657356887984 | etot = -162.106526670236
+114000  ekin = 21.9661879068722 |  erot = 24.3047885882083 | edyn = 46.2709764950805 | ebond = 6.14062846374722 | eexcv = 0 | estk = -140.702492475049 | ehbond = -56.1295320203876 | exstk = -23.1289863584668 | ecoaxstk = 0 | edh = 5.02931819851729 | epot = -208.791064191639 | etot = -162.520087696558
+114100  ekin = 22.4955046219017 |  erot = 23.8661186120012 | edyn = 46.3616232339029 | ebond = 6.09664583191612 | eexcv = 0 | estk = -138.619798957141 | ehbond = -53.6342435135865 | exstk = -22.2874677601708 | ecoaxstk = 0 | edh = 4.97424125663028 | epot = -203.470623142352 | etot = -157.108999908449
+114200  ekin = 22.3185804668169 |  erot = 24.1034463418985 | edyn = 46.4220268087154 | ebond = 6.28286498526765 | eexcv = 0 | estk = -140.685352047763 | ehbond = -54.2005007464154 | exstk = -22.3286157195407 | ecoaxstk = 0 | edh = 4.95213646356424 | epot = -205.979467064887 | etot = -159.557440256172
+114300  ekin = 22.7984040168697 |  erot = 19.2523890487598 | edyn = 42.0507930656295 | ebond = 7.63005922763475 | eexcv = 0 | estk = -138.74950439063 | ehbond = -55.2509058493118 | exstk = -23.3391050086973 | ecoaxstk = 0 | edh = 4.96699836968531 | epot = -204.742457651319 | etot = -162.691664585689
+114400  ekin = 25.3076083863698 |  erot = 22.2009520583658 | edyn = 47.5085604447356 | ebond = 6.00051023032274 | eexcv = 0 | estk = -137.814401418267 | ehbond = -57.7072284140284 | exstk = -23.3006142719244 | ecoaxstk = 0 | edh = 4.88921407336334 | epot = -207.932519800534 | etot = -160.423959355798
+114500  ekin = 23.5110957001232 |  erot = 21.5795507487551 | edyn = 45.0906464488783 | ebond = 7.77001827133462 | eexcv = 0 | estk = -136.596414069914 | ehbond = -55.6529095082535 | exstk = -23.736303950619 | ecoaxstk = 0 | edh = 4.88075543345849 | epot = -203.334853823994 | etot = -158.244207375115
+114600  ekin = 21.2358275668558 |  erot = 23.9916722725246 | edyn = 45.2274998393804 | ebond = 7.12637374547559 | eexcv = 0 | estk = -135.130709596185 | ehbond = -56.645713239273 | exstk = -24.6665026109822 | ecoaxstk = 0 | edh = 4.83702277346657 | epot = -204.479528927497 | etot = -159.252029088117
+114700  ekin = 21.8787244319544 |  erot = 24.644768928187 | edyn = 46.5234933601414 | ebond = 6.15166161001889 | eexcv = 0 | estk = -135.35268082821 | ehbond = -58.2372792510072 | exstk = -23.2059238078819 | ecoaxstk = 0 | edh = 4.87461472693019 | epot = -205.76960755015 | etot = -159.246114190009
+114800  ekin = 23.2061624943998 |  erot = 21.0783104377922 | edyn = 44.284472932192 | ebond = 7.07826093487099 | eexcv = 0 | estk = -138.418077642879 | ehbond = -55.2126825393736 | exstk = -25.3318630217037 | ecoaxstk = 0 | edh = 4.81480683436519 | epot = -207.06955543472 | etot = -162.785082502528
+114900  ekin = 21.5223229766223 |  erot = 24.306414251879 | edyn = 45.8287372285013 | ebond = 6.83462864967888 | eexcv = 0 | estk = -135.824063412847 | ehbond = -56.9723454952649 | exstk = -24.2912645780084 | ecoaxstk = 0 | edh = 4.85907158655817 | epot = -205.393973249884 | etot = -159.565236021382
+115000  ekin = 23.4220157888543 |  erot = 21.7173219269377 | edyn = 45.139337715792 | ebond = 7.38224921359102 | eexcv = 0.00190741036968318 | estk = -140.17732334988 | ehbond = -56.0405697773257 | exstk = -24.0117999367556 | ecoaxstk = 0 | edh = 4.85336096204697 | epot = -207.992175477954 | etot = -162.852837762162
+115100  ekin = 22.4177760637657 |  erot = 20.3064172171961 | edyn = 42.7241932809618 | ebond = 5.73663954280518 | eexcv = 0 | estk = -135.959989015384 | ehbond = -58.4942258790241 | exstk = -23.6073979800012 | ecoaxstk = 0 | edh = 4.85793132966261 | epot = -207.467042001941 | etot = -164.742848720979
+115200  ekin = 21.1588899710863 |  erot = 22.7652220608186 | edyn = 43.9241120319049 | ebond = 5.8218030647543 | eexcv = 0 | estk = -138.266873573398 | ehbond = -57.6747505643073 | exstk = -22.5873373849523 | ecoaxstk = 0 | edh = 4.86676670899853 | epot = -207.840391748905 | etot = -163.916279717
+115300  ekin = 22.4652928530976 |  erot = 21.3592341851776 | edyn = 43.8245270382752 | ebond = 6.38094680142235 | eexcv = 0 | estk = -138.664301795775 | ehbond = -57.5375444960775 | exstk = -25.2516040195543 | ecoaxstk = 0 | edh = 4.81221117457642 | epot = -210.260292335408 | etot = -166.435765297133
+115400  ekin = 21.4374920096735 |  erot = 20.5411493844581 | edyn = 41.9786413941316 | ebond = 6.81658832831445 | eexcv = 0 | estk = -138.404877988007 | ehbond = -56.5776469644136 | exstk = -23.5884724336959 | ecoaxstk = 0 | edh = 4.87042497997173 | epot = -206.88398407783 | etot = -164.905342683698
+115500  ekin = 24.7212663640846 |  erot = 23.4330292289564 | edyn = 48.1542955930409 | ebond = 6.87246894730767 | eexcv = 0 | estk = -137.362249224266 | ehbond = -57.4403855745034 | exstk = -24.8616570697247 | ecoaxstk = 0 | edh = 4.82857738127933 | epot = -207.963245539907 | etot = -159.808949946866
+115600  ekin = 21.3380117073172 |  erot = 20.1843345972762 | edyn = 41.5223463045934 | ebond = 7.1290301644097 | eexcv = 0 | estk = -134.356242524041 | ehbond = -54.0045322463205 | exstk = -24.4655660959901 | ecoaxstk = 0 | edh = 4.85996394962525 | epot = -200.837346752316 | etot = -159.315000447723
+115700  ekin = 21.6962449379963 |  erot = 21.3646023742682 | edyn = 43.0608473122645 | ebond = 6.91405939448074 | eexcv = 0 | estk = -137.153063070571 | ehbond = -53.4311036557819 | exstk = -26.2692753540333 | ecoaxstk = 0 | edh = 4.86804248890181 | epot = -205.071340197004 | etot = -162.010492884739
+115800  ekin = 21.8558656357044 |  erot = 25.0653306430363 | edyn = 46.9211962787407 | ebond = 6.13742782365881 | eexcv = 0 | estk = -135.664679696896 | ehbond = -54.8108646064609 | exstk = -23.7939281149409 | ecoaxstk = 0 | edh = 4.98591005629711 | epot = -203.146134538341 | etot = -156.224938259601
+115900  ekin = 23.8158178564403 |  erot = 25.4298131104118 | edyn = 49.2456309668521 | ebond = 6.98949219010356 | eexcv = 0 | estk = -136.134228853828 | ehbond = -55.6508937342976 | exstk = -23.9768287328914 | ecoaxstk = 0 | edh = 5.02853083615784 | epot = -203.743928294756 | etot = -154.498297327903
+116000  ekin = 22.668077060079 |  erot = 22.3344212088087 | edyn = 45.0024982688877 | ebond = 8.23512733289493 | eexcv = 0 | estk = -132.945734728252 | ehbond = -56.2638103705856 | exstk = -23.5668988188696 | ecoaxstk = 0 | edh = 4.95331405383502 | epot = -199.588002530977 | etot = -154.58550426209
+116100  ekin = 22.3728078876182 |  erot = 22.1271366624171 | edyn = 44.4999445500352 | ebond = 7.36622765106049 | eexcv = 0.000870401972178633 | estk = -133.827400321427 | ehbond = -55.0999312498226 | exstk = -23.5808804168168 | ecoaxstk = 0 | edh = 4.83439223601596 | epot = -200.306721699018 | etot = -155.806777148983
+116200  ekin = 23.7867047985763 |  erot = 22.3991274874213 | edyn = 46.1858322859976 | ebond = 7.29053635941731 | eexcv = 0 | estk = -137.2602221593 | ehbond = -53.9870215564615 | exstk = -24.8117221256605 | ecoaxstk = 0 | edh = 4.82940724216535 | epot = -203.939022239839 | etot = -157.753189953841
+116300  ekin = 22.278283870226 |  erot = 20.5614020403909 | edyn = 42.8396859106169 | ebond = 6.59726267185596 | eexcv = 0 | estk = -137.680544524614 | ehbond = -54.6314589873959 | exstk = -25.0106098406764 | ecoaxstk = 0 | edh = 4.84390011112193 | epot = -205.881450569708 | etot = -163.041764659091
+116400  ekin = 23.8431469995854 |  erot = 22.1193481573084 | edyn = 45.9624951568939 | ebond = 6.33245587246477 | eexcv = 0 | estk = -137.847624418621 | ehbond = -56.604494540686 | exstk = -22.8002772399613 | ecoaxstk = 0 | edh = 4.97450418324416 | epot = -205.94543614356 | etot = -159.982940986666
+116500  ekin = 21.6995214924436 |  erot = 21.8994815180078 | edyn = 43.5990030104514 | ebond = 6.17490487527252 | eexcv = 0 | estk = -137.34472332829 | ehbond = -53.2264647250582 | exstk = -23.5588169974992 | ecoaxstk = 0 | edh = 4.92687294434451 | epot = -203.02822723123 | etot = -159.429224220779
+116600  ekin = 21.0721036184221 |  erot = 21.919242489363 | edyn = 42.9913461077851 | ebond = 7.12528304362897 | eexcv = 0 | estk = -136.763979362451 | ehbond = -53.316675684412 | exstk = -23.991689179128 | ecoaxstk = 0 | edh = 4.94074973785246 | epot = -202.006311444509 | etot = -159.014965336724
+116700  ekin = 21.9492269503981 |  erot = 22.132183373008 | edyn = 44.0814103234061 | ebond = 7.88936294513435 | eexcv = 0 | estk = -138.953852695772 | ehbond = -51.8283161773162 | exstk = -25.3083592445613 | ecoaxstk = 0 | edh = 4.95840198304375 | epot = -203.242763189471 | etot = -159.161352866065
+116800  ekin = 22.1365040152783 |  erot = 21.939402322582 | edyn = 44.0759063378603 | ebond = 6.09617144078653 | eexcv = 0 | estk = -138.96564127858 | ehbond = -52.2147135445418 | exstk = -24.9280485948722 | ecoaxstk = 0 | edh = 4.90418747166554 | epot = -205.108044505542 | etot = -161.032138167682
+116900  ekin = 21.284821810771 |  erot = 20.4844616492891 | edyn = 41.7692834600601 | ebond = 5.5757489548857 | eexcv = 0.0199098348768583 | estk = -138.041266757469 | ehbond = -52.9316505839899 | exstk = -24.7803127395871 | ecoaxstk = 0 | edh = 4.94228665577753 | epot = -205.215284635505 | etot = -163.446001175445
+117000  ekin = 22.2987490153123 |  erot = 21.2964216373646 | edyn = 43.5951706526768 | ebond = 7.71783060787673 | eexcv = 0 | estk = -138.149227553473 | ehbond = -56.4577454363165 | exstk = -22.7822305575107 | ecoaxstk = 0 | edh = 4.97054359369258 | epot = -204.700829345731 | etot = -161.105658693054
+117100  ekin = 21.0718186736189 |  erot = 19.5395896890337 | edyn = 40.6114083626526 | ebond = 7.23560728358195 | eexcv = 0 | estk = -140.34245602515 | ehbond = -54.7695861043766 | exstk = -23.560233020043 | ecoaxstk = 0 | edh = 4.96983349611089 | epot = -206.466834369876 | etot = -165.855426007224
+117200  ekin = 23.070040128395 |  erot = 22.4364882026627 | edyn = 45.5065283310577 | ebond = 7.01366577808708 | eexcv = 0 | estk = -138.090425195261 | ehbond = -56.44921617075 | exstk = -24.4860215598477 | ecoaxstk = 0 | edh = 4.8734853343875 | epot = -207.138511813384 | etot = -161.631983482326
+117300  ekin = 21.5864521367824 |  erot = 22.488854455289 | edyn = 44.0753065920714 | ebond = 6.2239533799847 | eexcv = 0 | estk = -137.044239848171 | ehbond = -53.3989521696793 | exstk = -23.8163953371869 | ecoaxstk = 0 | edh = 4.88625788953347 | epot = -203.149376085519 | etot = -159.074069493447
+117400  ekin = 21.5835885750647 |  erot = 23.918248865005 | edyn = 45.5018374400697 | ebond = 7.1058619577497 | eexcv = 0 | estk = -139.675052026494 | ehbond = -52.8167627044849 | exstk = -24.1077718049065 | ecoaxstk = 0 | edh = 4.84989740926981 | epot = -204.643827168866 | etot = -159.141989728796
+117500  ekin = 23.3951796508023 |  erot = 21.1320128269988 | edyn = 44.5271924778012 | ebond = 7.24192677546202 | eexcv = 0.000842569471088744 | estk = -137.831602810604 | ehbond = -56.1684983633499 | exstk = -24.5468219267127 | ecoaxstk = 0 | edh = 4.8609609792865 | epot = -206.443192776447 | etot = -161.916000298646
+117600  ekin = 20.636429299981 |  erot = 21.7421314946281 | edyn = 42.3785607946091 | ebond = 5.8741630352212 | eexcv = 0 | estk = -137.721915405815 | ehbond = -54.8354097788209 | exstk = -24.4732997626063 | ecoaxstk = 0 | edh = 4.85546645292347 | epot = -206.300995459097 | etot = -163.922434664488
+117700  ekin = 20.7693831804726 |  erot = 21.0870815957849 | edyn = 41.8564647762575 | ebond = 7.09217921096073 | eexcv = 0 | estk = -141.286811250081 | ehbond = -56.048535270408 | exstk = -24.5184571205333 | ecoaxstk = 0 | edh = 4.83987411276359 | epot = -209.921750317298 | etot = -168.065285541041
+117800  ekin = 24.0855441282251 |  erot = 21.8197845252102 | edyn = 45.9053286534352 | ebond = 7.26328642025808 | eexcv = 0 | estk = -139.052037952797 | ehbond = -56.4497018795144 | exstk = -24.9687466827793 | ecoaxstk = 0 | edh = 4.84050674018359 | epot = -208.366693354649 | etot = -162.461364701214
+117900  ekin = 23.619169530651 |  erot = 19.6131336652071 | edyn = 43.2323031958581 | ebond = 6.78998595639077 | eexcv = 0 | estk = -138.197830177473 | ehbond = -54.5748709321124 | exstk = -24.5113068841794 | ecoaxstk = 0 | edh = 4.89884727443529 | epot = -205.595174762938 | etot = -162.36287156708
+118000  ekin = 20.8915053011989 |  erot = 24.2670041026614 | edyn = 45.1585094038603 | ebond = 6.63416586438367 | eexcv = 0 | estk = -137.065492649319 | ehbond = -55.1474016921591 | exstk = -25.3431685099971 | ecoaxstk = 0 | edh = 4.95743048509844 | epot = -205.964466501993 | etot = -160.805957098132
+118100  ekin = 21.2864302345224 |  erot = 20.5245164455148 | edyn = 41.8109466800372 | ebond = 8.63529031279042 | eexcv = 0 | estk = -139.320526497782 | ehbond = -52.5809812854393 | exstk = -23.0256375062871 | ecoaxstk = 0 | edh = 4.93310861194113 | epot = -201.358746364777 | etot = -159.54779968474
+118200  ekin = 24.9255334240027 |  erot = 24.9144356949349 | edyn = 49.8399691189376 | ebond = 7.04511141996835 | eexcv = 0 | estk = -139.964906756006 | ehbond = -49.921694959946 | exstk = -24.0215544306807 | ecoaxstk = 0 | edh = 4.89217796722579 | epot = -201.970866759439 | etot = -152.130897640501
+118300  ekin = 23.5228080000463 |  erot = 22.8784173853104 | edyn = 46.4012253853567 | ebond = 8.65071892303746 | eexcv = 0 | estk = -136.763298083034 | ehbond = -53.504937416773 | exstk = -22.5197379549469 | ecoaxstk = 0 | edh = 4.95083513854822 | epot = -199.186419393168 | etot = -152.785194007812
+118400  ekin = 24.0945360087939 |  erot = 21.1301362894364 | edyn = 45.2246722982303 | ebond = 6.58553695268635 | eexcv = 0 | estk = -136.619368268777 | ehbond = -51.1239337789613 | exstk = -25.2028257674416 | ecoaxstk = 0 | edh = 4.82838096330483 | epot = -201.532209899189 | etot = -156.307537600959
+118500  ekin = 23.5100478821874 |  erot = 24.0214694233415 | edyn = 47.5315173055289 | ebond = 5.96311932611268 | eexcv = 0.218515891475246 | estk = -138.484424398211 | ehbond = -51.3388755571596 | exstk = -24.0458499066028 | ecoaxstk = 0 | edh = 4.95169014466412 | epot = -202.735824499722 | etot = -155.204307194193
+118600  ekin = 21.1842647663576 |  erot = 21.0823532969703 | edyn = 42.2666180633279 | ebond = 6.97555196877851 | eexcv = 0 | estk = -135.822884671252 | ehbond = -54.5379964420186 | exstk = -25.3587116576461 | ecoaxstk = 0 | edh = 4.85739119253816 | epot = -203.886649609601 | etot = -161.620031546273
+118700  ekin = 20.8806008980993 |  erot = 22.3615181565164 | edyn = 43.2421190546157 | ebond = 6.52869871452467 | eexcv = 0 | estk = -139.513424048385 | ehbond = -52.3792247926143 | exstk = -22.9608939405778 | ecoaxstk = 0 | edh = 4.89885913181197 | epot = -203.425984935241 | etot = -160.183865880625
+118800  ekin = 22.073606539575 |  erot = 23.1112182867386 | edyn = 45.1848248263136 | ebond = 6.54750525261448 | eexcv = 0 | estk = -140.421530375606 | ehbond = -51.2889514200736 | exstk = -24.6047820695628 | ecoaxstk = 0 | edh = 4.90099346286879 | epot = -204.866765149759 | etot = -159.681940323445
+118900  ekin = 23.4673472557569 |  erot = 20.5815015353671 | edyn = 44.048848791124 | ebond = 6.47881748869218 | eexcv = 0 | estk = -137.394883523235 | ehbond = -53.9990282636093 | exstk = -25.0135087098681 | ecoaxstk = 0 | edh = 4.86636276443171 | epot = -205.062240243589 | etot = -161.013391452465
+119000  ekin = 18.9114140556019 |  erot = 21.8277401051352 | edyn = 40.7391541607371 | ebond = 8.1572743780691 | eexcv = 0 | estk = -141.155516559817 | ehbond = -56.3809190768906 | exstk = -23.687827373035 | ecoaxstk = 0 | edh = 4.93244560801237 | epot = -208.134543023661 | etot = -167.395388862924
+119100  ekin = 19.9331587542935 |  erot = 21.4452817853137 | edyn = 41.3784405396072 | ebond = 7.16663542195053 | eexcv = 0 | estk = -141.144514225062 | ehbond = -54.0224346609384 | exstk = -24.5219776928796 | ecoaxstk = 0 | edh = 4.95090220335631 | epot = -207.571388953573 | etot = -166.192948413966
+119200  ekin = 21.7391946739556 |  erot = 23.2631016212576 | edyn = 45.0022962952132 | ebond = 7.84441189856613 | eexcv = 0 | estk = -141.499126496891 | ehbond = -53.7123896653994 | exstk = -25.4322669923886 | ecoaxstk = 0 | edh = 4.81542040459143 | epot = -207.983950851522 | etot = -162.981654556309
+119300  ekin = 21.5591631709653 |  erot = 21.1886988972456 | edyn = 42.7478620682108 | ebond = 6.26916409191563 | eexcv = 0 | estk = -143.161860862288 | ehbond = -56.0316493672434 | exstk = -22.2316690988161 | ecoaxstk = 0 | edh = 4.94345534391333 | epot = -210.212559892518 | etot = -167.464697824307
+119400  ekin = 21.6692697350908 |  erot = 20.5699505530175 | edyn = 42.2392202881083 | ebond = 6.90880876675562 | eexcv = 0 | estk = -140.01473337006 | ehbond = -56.2375501853739 | exstk = -23.3429795879079 | ecoaxstk = 0 | edh = 4.90928702508247 | epot = -207.777167351503 | etot = -165.537947063395
+119500  ekin = 21.5530894495188 |  erot = 22.3559408783983 | edyn = 43.9090303279171 | ebond = 5.88884750241178 | eexcv = 0 | estk = -139.60941793956 | ehbond = -55.9340991871536 | exstk = -24.8164896759121 | ecoaxstk = 0 | edh = 4.93298985294061 | epot = -209.538169447273 | etot = -165.629139119356
+119600  ekin = 21.7104895823423 |  erot = 20.3562047440961 | edyn = 42.0666943264384 | ebond = 6.94907704654215 | eexcv = 0 | estk = -139.586983026009 | ehbond = -60.082965130334 | exstk = -22.2700847439697 | ecoaxstk = 0 | edh = 4.94680949034078 | epot = -210.044146363429 | etot = -167.977452036991
+119700  ekin = 21.6759187165567 |  erot = 20.3001531816459 | edyn = 41.9760718982026 | ebond = 7.9980733110158 | eexcv = 0 | estk = -137.893083515919 | ehbond = -57.0636618742081 | exstk = -24.7023783822537 | ecoaxstk = 0 | edh = 4.88643928488989 | epot = -206.774611176475 | etot = -164.798539278273
+119800  ekin = 21.0152636914659 |  erot = 21.9591127839141 | edyn = 42.97437647538 | ebond = 6.39887290754733 | eexcv = 0 | estk = -139.29592302527 | ehbond = -55.1067977027275 | exstk = -22.1400764823086 | ecoaxstk = 0 | edh = 4.90693546366153 | epot = -205.236988839098 | etot = -162.262612363718
+119900  ekin = 23.0856852777338 |  erot = 21.7455355819851 | edyn = 44.8312208597189 | ebond = 5.11025817815908 | eexcv = 0 | estk = -137.647447273323 | ehbond = -57.558369558893 | exstk = -24.5244788989498 | ecoaxstk = 0 | edh = 4.91939332833358 | epot = -209.700644224673 | etot = -164.869423364955
+120000  ekin = 22.8178929828949 |  erot = 20.2882102369548 | edyn = 43.1061032198497 | ebond = 6.45816328363936 | eexcv = 0 | estk = -136.172252741721 | ehbond = -54.07696060248 | exstk = -23.2623509382816 | ecoaxstk = 0 | edh = 4.87562164063173 | epot = -202.177779358212 | etot = -159.071676138362
+120100  ekin = 23.0385773340825 |  erot = 25.1428941080307 | edyn = 48.1814714421133 | ebond = 6.71373494273248 | eexcv = 0.00745936903754134 | estk = -140.333835329513 | ehbond = -56.8569763672262 | exstk = -24.20022375396 | ecoaxstk = 0 | edh = 4.77763294224161 | epot = -209.892208196687 | etot = -161.710736754574
+120200  ekin = 23.7937680847945 |  erot = 23.4594571673172 | edyn = 47.2532252521117 | ebond = 7.6889702392484 | eexcv = 0 | estk = -137.38581852968 | ehbond = -55.6765104185556 | exstk = -22.9643556513318 | ecoaxstk = 0 | edh = 4.87026052414416 | epot = -203.467453836175 | etot = -156.214228584064
+120300  ekin = 21.6747027168526 |  erot = 24.870534203516 | edyn = 46.5452369203686 | ebond = 7.78879019519363 | eexcv = 0 | estk = -137.757921554028 | ehbond = -55.5237541641686 | exstk = -24.6449931095662 | ecoaxstk = 0 | edh = 4.7759228912155 | epot = -205.361955741354 | etot = -158.816718820985
+120400  ekin = 23.4822439061805 |  erot = 21.2938851178355 | edyn = 44.7761290240161 | ebond = 6.25355039565068 | eexcv = 0 | estk = -138.919593204198 | ehbond = -52.7483193311404 | exstk = -23.9203657166486 | ecoaxstk = 0 | edh = 4.82357851756301 | epot = -204.511149338773 | etot = -159.735020314757
+120500  ekin = 25.0608037258873 |  erot = 21.3755084515208 | edyn = 46.4363121774081 | ebond = 6.72496268257394 | eexcv = 0 | estk = -138.862734348892 | ehbond = -57.4664343455939 | exstk = -24.3234816422069 | ecoaxstk = 0 | edh = 4.82055647258574 | epot = -209.107131181533 | etot = -162.670819004125
+120600  ekin = 21.2944567194558 |  erot = 24.728852789549 | edyn = 46.0233095090048 | ebond = 6.63363598660451 | eexcv = 0 | estk = -138.796789424783 | ehbond = -60.651826762553 | exstk = -24.1191412755552 | ecoaxstk = 0 | edh = 4.76716146552175 | epot = -212.166960010765 | etot = -166.14365050176
+120700  ekin = 20.4928324040392 |  erot = 18.8641285686817 | edyn = 39.356960972721 | ebond = 7.31438917822465 | eexcv = 0 | estk = -134.956398219577 | ehbond = -58.8695803814929 | exstk = -25.652562331699 | ecoaxstk = 0 | edh = 4.71421684962064 | epot = -207.449934904924 | etot = -168.092973932203
+120800  ekin = 21.0059487213133 |  erot = 24.3509865537228 | edyn = 45.3569352750361 | ebond = 6.72184087737092 | eexcv = 0 | estk = -136.106151560272 | ehbond = -55.5650280922664 | exstk = -26.38163305062 | ecoaxstk = 0 | edh = 4.80318463703388 | epot = -206.527787188753 | etot = -161.170851913717
+120900  ekin = 22.4464126892026 |  erot = 22.7617136999699 | edyn = 45.2081263891724 | ebond = 6.41608704134504 | eexcv = 0 | estk = -139.801630908064 | ehbond = -55.3099832227217 | exstk = -22.8243156928644 | ecoaxstk = 0 | edh = 4.89121480250046 | epot = -206.628627979804 | etot = -161.420501590632
+121000  ekin = 22.8015193388419 |  erot = 21.491003208297 | edyn = 44.292522547139 | ebond = 7.164042366694 | eexcv = 0.0176707152584008 | estk = -138.067869087968 | ehbond = -55.3785300634145 | exstk = -24.201839753785 | ecoaxstk = 0 | edh = 4.93418729284467 | epot = -205.53233853037 | etot = -161.239815983231
+121100  ekin = 23.0537597726402 |  erot = 21.3300975006223 | edyn = 44.3838572732625 | ebond = 6.44591729751207 | eexcv = 0 | estk = -136.864053574303 | ehbond = -54.9113781613291 | exstk = -24.5989367500078 | ecoaxstk = 0 | edh = 4.88377567903404 | epot = -205.044675509093 | etot = -160.660818235831
+121200  ekin = 21.0999985459063 |  erot = 21.8334672529497 | edyn = 42.933465798856 | ebond = 6.28574459193068 | eexcv = 0 | estk = -134.444470015327 | ehbond = -57.7627388836799 | exstk = -22.4691176739436 | ecoaxstk = 0 | edh = 4.94502319977925 | epot = -203.445558781241 | etot = -160.512092982385
+121300  ekin = 21.5275847969564 |  erot = 23.9127500686241 | edyn = 45.4403348655805 | ebond = 7.89695553199688 | eexcv = 0 | estk = -139.950378151881 | ehbond = -55.342196592919 | exstk = -24.4636159862582 | ecoaxstk = 0 | edh = 4.94271314451155 | epot = -206.91652205455 | etot = -161.476187188969
+121400  ekin = 23.1653887843595 |  erot = 22.484351891606 | edyn = 45.6497406759655 | ebond = 8.27585370287905 | eexcv = 0 | estk = -136.756977619269 | ehbond = -56.6180218008726 | exstk = -24.5409431565669 | ecoaxstk = 0 | edh = 5.02629688399967 | epot = -204.61379198983 | etot = -158.964051313864
+121500  ekin = 21.6749571824264 |  erot = 22.6403860091007 | edyn = 44.3153431915271 | ebond = 8.09232676882667 | eexcv = 0.00535844127420831 | estk = -138.173450318353 | ehbond = -55.3877291970098 | exstk = -23.0558489872204 | ecoaxstk = 0 | edh = 4.97013458399455 | epot = -203.549208708488 | etot = -159.23386551696
+121600  ekin = 23.5502688345787 |  erot = 23.067635764865 | edyn = 46.6179045994437 | ebond = 6.27189340506727 | eexcv = 0 | estk = -137.15245810431 | ehbond = -55.4455196789808 | exstk = -25.8648874323274 | ecoaxstk = 0 | edh = 4.91846098754374 | epot = -207.272510823007 | etot = -160.654606223563
+121700  ekin = 22.5096132763308 |  erot = 20.6995186301112 | edyn = 43.2091319064421 | ebond = 6.58412340947128 | eexcv = 0.108911704384434 | estk = -139.797938907662 | ehbond = -53.5761652568843 | exstk = -24.0877580127275 | ecoaxstk = 0 | edh = 4.98774215133552 | epot = -205.781084912083 | etot = -162.571953005641
+121800  ekin = 20.6218094639935 |  erot = 22.1085551485177 | edyn = 42.7303646125113 | ebond = 6.38661366093038 | eexcv = 0 | estk = -139.667967611563 | ehbond = -51.0377230033412 | exstk = -23.475962757771 | ecoaxstk = 0 | edh = 4.99012049999137 | epot = -202.804919211754 | etot = -160.074554599243
+121900  ekin = 22.3699286316855 |  erot = 21.2357144422684 | edyn = 43.6056430739539 | ebond = 7.60528327538092 | eexcv = 0 | estk = -139.68532127295 | ehbond = -55.8588399323391 | exstk = -24.9871633106948 | ecoaxstk = 0 | edh = 5.11160032318104 | epot = -207.814440917422 | etot = -164.208797843468
+122000  ekin = 23.7737829304335 |  erot = 21.4020291127391 | edyn = 45.1758120431726 | ebond = 6.81130107162465 | eexcv = 0 | estk = -140.405974407795 | ehbond = -56.1337381601939 | exstk = -22.9633722163322 | ecoaxstk = 0 | edh = 5.0203000619376 | epot = -207.671483650759 | etot = -162.495671607586
+122100  ekin = 22.9249611083655 |  erot = 21.2539199926177 | edyn = 44.1788811009831 | ebond = 5.85075477487841 | eexcv = 0 | estk = -141.475003970745 | ehbond = -51.1250727537495 | exstk = -23.1855401286659 | ecoaxstk = 0 | edh = 5.03885526451985 | epot = -204.896006813762 | etot = -160.717125712779
+122200  ekin = 22.6243881134322 |  erot = 24.0273861369866 | edyn = 46.6517742504188 | ebond = 8.59444947250336 | eexcv = 0 | estk = -141.387101463382 | ehbond = -54.1482037750333 | exstk = -22.7808185945775 | ecoaxstk = 0 | edh = 5.05368943579118 | epot = -204.667984924698 | etot = -158.016210674279
+122300  ekin = 19.1092874363378 |  erot = 23.329950801584 | edyn = 42.4392382379218 | ebond = 6.44326559497191 | eexcv = 0 | estk = -138.909686990672 | ehbond = -55.8859515748145 | exstk = -23.1133588771477 | ecoaxstk = 0 | edh = 5.08701071592009 | epot = -206.378721131742 | etot = -163.93948289382
+122400  ekin = 20.5307646282469 |  erot = 21.6042866016712 | edyn = 42.1350512299181 | ebond = 7.09777538496917 | eexcv = 0 | estk = -140.026675761743 | ehbond = -53.2716329846612 | exstk = -24.5062565226125 | ecoaxstk = 0 | edh = 4.97540745561495 | epot = -205.731382428432 | etot = -163.596331198514
+122500  ekin = 18.2175219764298 |  erot = 23.5773209182176 | edyn = 41.7948428946474 | ebond = 6.09081402617135 | eexcv = 0 | estk = -144.026524501771 | ehbond = -52.4582154965916 | exstk = -23.1257962712216 | ecoaxstk = 0 | edh = 4.99226085246837 | epot = -208.527461390945 | etot = -166.732618496297
+122600  ekin = 21.0117576286345 |  erot = 22.2605153628995 | edyn = 43.272272991534 | ebond = 7.88192426121288 | eexcv = 0 | estk = -141.989000996503 | ehbond = -57.0767541362513 | exstk = -23.1227332630236 | ecoaxstk = 0 | edh = 4.96588363553927 | epot = -209.340680499025 | etot = -166.068407507492
+122700  ekin = 22.3676945987907 |  erot = 19.135745857922 | edyn = 41.5034404567127 | ebond = 7.50593567191466 | eexcv = 0.00286864857230678 | estk = -141.622304326772 | ehbond = -55.6655295939328 | exstk = -24.5713081988447 | ecoaxstk = 0 | edh = 4.99526626517597 | epot = -209.355071533886 | etot = -167.851631077173
+122800  ekin = 21.4110892168263 |  erot = 19.9013859212688 | edyn = 41.3124751380951 | ebond = 8.71419493643371 | eexcv = 0 | estk = -141.812471722188 | ehbond = -55.3270394961674 | exstk = -22.4579309448842 | ecoaxstk = 0 | edh = 5.08886304479368 | epot = -205.794384182012 | etot = -164.481909043917
+122900  ekin = 21.2418367034671 |  erot = 21.8348109864852 | edyn = 43.0766476899523 | ebond = 6.62330924166539 | eexcv = 0 | estk = -138.928798081286 | ehbond = -57.1414058751894 | exstk = -25.3527232256129 | ecoaxstk = 0 | edh = 4.94739503092592 | epot = -209.852222909498 | etot = -166.775575219545
+123000  ekin = 22.6902112469361 |  erot = 21.8461931604011 | edyn = 44.5364044073372 | ebond = 7.5707253278223 | eexcv = 0 | estk = -139.088046624879 | ehbond = -55.9362881645256 | exstk = -23.7468030392615 | ecoaxstk = 0 | edh = 4.87170197708048 | epot = -206.328710523764 | etot = -161.792306116426
+123100  ekin = 23.8874690189407 |  erot = 24.2039444278523 | edyn = 48.091413446793 | ebond = 8.08349017912646 | eexcv = 0 | estk = -138.949882384707 | ehbond = -54.4967452256322 | exstk = -22.8122710317049 | ecoaxstk = 0 | edh = 4.82183002871893 | epot = -203.353578434199 | etot = -155.262164987406
+123200  ekin = 23.3271297987637 |  erot = 24.9418895816734 | edyn = 48.2690193804371 | ebond = 7.41575812510654 | eexcv = 0 | estk = -140.12377430059 | ehbond = -51.6484391678093 | exstk = -25.2136045132737 | ecoaxstk = 0 | edh = 4.81039546283684 | epot = -204.75966439373 | etot = -156.490645013293
+123300  ekin = 22.2487429437148 |  erot = 19.9868928573335 | edyn = 42.2356358010483 | ebond = 5.80002086186488 | eexcv = 0 | estk = -136.767789038528 | ehbond = -56.2200591846055 | exstk = -23.8317937635811 | ecoaxstk = 0 | edh = 4.84612314856278 | epot = -206.173497976287 | etot = -163.937862175238
+123400  ekin = 26.3529408306786 |  erot = 21.4641985791493 | edyn = 47.817139409828 | ebond = 7.0573227856138 | eexcv = 0 | estk = -140.868331959647 | ehbond = -54.0482466393138 | exstk = -23.4802506091878 | ecoaxstk = 0 | edh = 4.91237985536984 | epot = -206.427126567165 | etot = -158.609987157337
+123500  ekin = 23.0017192521045 |  erot = 26.9897304478543 | edyn = 49.9914496999588 | ebond = 6.22321801137446 | eexcv = 0 | estk = -137.24883567231 | ehbond = -56.9555578389487 | exstk = -24.1976545663166 | ecoaxstk = 0 | edh = 4.82907691854485 | epot = -207.349753147656 | etot = -157.358303447698
+123600  ekin = 22.1593153443065 |  erot = 23.7497794521591 | edyn = 45.9090947964657 | ebond = 6.05679750094735 | eexcv = 0 | estk = -139.84001774946 | ehbond = -56.8598550333308 | exstk = -24.4463286300124 | ecoaxstk = 0 | edh = 4.91477584534037 | epot = -210.174628066516 | etot = -164.26553327005
+123700  ekin = 22.6659969155575 |  erot = 25.4262336708493 | edyn = 48.0922305864068 | ebond = 7.92206597340906 | eexcv = 0 | estk = -141.478974084714 | ehbond = -60.6580884538668 | exstk = -24.9905951102698 | ecoaxstk = 0 | edh = 4.81532468334347 | epot = -214.390266992098 | etot = -166.298036405691
+123800  ekin = 23.5725190966186 |  erot = 21.4642241367843 | edyn = 45.0367432334029 | ebond = 7.66243105544063 | eexcv = 0 | estk = -142.027902763706 | ehbond = -53.2377240543924 | exstk = -23.5805608824415 | ecoaxstk = 0 | edh = 4.85998044626667 | epot = -206.323776198832 | etot = -161.287032965429
+123900  ekin = 19.5862896907004 |  erot = 22.3085691207519 | edyn = 41.8948588114524 | ebond = 6.22789847356894 | eexcv = 0.0160551867848826 | estk = -140.618971179297 | ehbond = -53.3178470525297 | exstk = -23.3990700958317 | ecoaxstk = 0 | edh = 4.90065212144306 | epot = -206.191282545861 | etot = -164.296423734409
+124000  ekin = 21.6469458017567 |  erot = 21.4684670308825 | edyn = 43.1154128326391 | ebond = 9.08471201199386 | eexcv = 0 | estk = -140.520925712752 | ehbond = -54.8917773054189 | exstk = -23.8082521541139 | ecoaxstk = 0 | edh = 4.87439969333048 | epot = -205.26184346696 | etot = -162.146430634321
+124100  ekin = 23.4933645216624 |  erot = 20.8862685451843 | edyn = 44.3796330668467 | ebond = 7.11507754951799 | eexcv = 0 | estk = -136.785194843082 | ehbond = -56.8802325365894 | exstk = -24.4018203813738 | ecoaxstk = 0 | edh = 4.89633598281415 | epot = -206.055834228713 | etot = -161.676201161866
+124200  ekin = 23.058138302103 |  erot = 20.7734218621437 | edyn = 43.8315601642467 | ebond = 7.42327243780086 | eexcv = 0 | estk = -140.16208421694 | ehbond = -52.6261732299799 | exstk = -23.5644671880922 | ecoaxstk = 0 | edh = 4.91831641511657 | epot = -204.011135782094 | etot = -160.179575617848
+124300  ekin = 21.8677231667316 |  erot = 23.5448170728586 | edyn = 45.4125402395901 | ebond = 6.26528837000166 | eexcv = 0 | estk = -139.364789319769 | ehbond = -51.0466039261699 | exstk = -25.7090259252563 | ecoaxstk = 0 | edh = 4.92314766841735 | epot = -204.931983132776 | etot = -159.519442893186
+124400  ekin = 23.3187774441516 |  erot = 24.4879009778298 | edyn = 47.8066784219814 | ebond = 8.26600407939394 | eexcv = 0 | estk = -136.94486652507 | ehbond = -55.333253868817 | exstk = -25.3071197668946 | ecoaxstk = 0 | edh = 4.88360768605475 | epot = -204.435628395333 | etot = -156.628949973351
+124500  ekin = 21.6016822876791 |  erot = 26.1093927861994 | edyn = 47.7110750738785 | ebond = 5.93947023600335 | eexcv = 0 | estk = -138.418174437448 | ehbond = -55.4681085598011 | exstk = -24.4984485631348 | ecoaxstk = 0 | edh = 4.95387896574073 | epot = -207.49138235864 | etot = -159.780307284761
+124600  ekin = 23.0220008215503 |  erot = 21.3939610672292 | edyn = 44.4159618887794 | ebond = 7.37923971869098 | eexcv = 0 | estk = -139.647639616804 | ehbond = -53.844009570488 | exstk = -23.7715398119715 | ecoaxstk = 0 | edh = 5.03671870097719 | epot = -204.847230579595 | etot = -160.431268690816
+124700  ekin = 21.6258903126004 |  erot = 22.09882697064 | edyn = 43.7247172832404 | ebond = 6.41001854305008 | eexcv = 0 | estk = -139.341252840529 | ehbond = -52.424687019693 | exstk = -24.5760989394147 | ecoaxstk = 0 | edh = 4.96360886704533 | epot = -204.968411389541 | etot = -161.2436941063
+124800  ekin = 20.8608809881881 |  erot = 20.2688018924281 | edyn = 41.1296828806162 | ebond = 5.70182485087028 | eexcv = 0 | estk = -140.109552950109 | ehbond = -54.2939352007567 | exstk = -23.921577117089 | ecoaxstk = 0 | edh = 5.00868581520077 | epot = -207.614554601884 | etot = -166.484871721268
+124900  ekin = 22.3946806126234 |  erot = 21.6180695081098 | edyn = 44.0127501207332 | ebond = 7.03008851356598 | eexcv = 0 | estk = -138.107835770984 | ehbond = -58.4083385316146 | exstk = -23.9527511484916 | ecoaxstk = 0 | edh = 5.07452326170078 | epot = -208.364313675823 | etot = -164.35156355509
+125000  ekin = 22.7268620384452 |  erot = 19.5841669673679 | edyn = 42.3110290058131 | ebond = 7.91435115181126 | eexcv = 0 | estk = -141.058501123429 | ehbond = -55.0966498163325 | exstk = -24.2624053444065 | ecoaxstk = 0 | edh = 5.15912609690755 | epot = -207.344079035449 | etot = -165.033050029636
+125100  ekin = 20.8459448719226 |  erot = 21.8015118032474 | edyn = 42.64745667517 | ebond = 8.78522191255151 | eexcv = 0 | estk = -140.336289451294 | ehbond = -55.3021637721106 | exstk = -22.6237596214004 | ecoaxstk = 0 | edh = 5.22488732007676 | epot = -204.252103612177 | etot = -161.604646937007
+125200  ekin = 21.4063022841342 |  erot = 22.0567852776097 | edyn = 43.4630875617439 | ebond = 7.99151586546401 | eexcv = 0 | estk = -137.794954522312 | ehbond = -54.1664050248731 | exstk = -23.8124533458605 | ecoaxstk = 0 | edh = 5.14765502948929 | epot = -202.634641998093 | etot = -159.171554436349
+125300  ekin = 21.032491618258 |  erot = 24.0315180149211 | edyn = 45.0640096331791 | ebond = 6.47976837987218 | eexcv = 0 | estk = -139.334307844922 | ehbond = -56.109288487489 | exstk = -24.0626910648147 | ecoaxstk = 0 | edh = 5.07122149436416 | epot = -207.955297522989 | etot = -162.89128788981
+125400  ekin = 24.2506920417826 |  erot = 22.0074191941561 | edyn = 46.2581112359387 | ebond = 7.08795289881368 | eexcv = 0 | estk = -139.627574445675 | ehbond = -58.9095913705452 | exstk = -24.2285733415549 | ecoaxstk = 0 | edh = 5.01686573208107 | epot = -210.66092052688 | etot = -164.402809290942
+125500  ekin = 21.8976457469739 |  erot = 22.6486714721486 | edyn = 44.5463172191225 | ebond = 7.04849644170438 | eexcv = 0 | estk = -141.674092154675 | ehbond = -53.0799543247189 | exstk = -24.7795316786884 | ecoaxstk = 0 | edh = 4.98434247782413 | epot = -207.500739238553 | etot = -162.954422019431
+125600  ekin = 19.6442248510611 |  erot = 21.2200045938825 | edyn = 40.8642294449437 | ebond = 6.97700363911877 | eexcv = 0 | estk = -139.130687372294 | ehbond = -55.0525515433013 | exstk = -24.1879389627715 | ecoaxstk = 0 | edh = 4.88738196295073 | epot = -206.506792276297 | etot = -165.642562831354
+125700  ekin = 22.5053768892838 |  erot = 22.373570979243 | edyn = 44.8789478685268 | ebond = 7.7763487721188 | eexcv = 0 | estk = -139.338904530668 | ehbond = -54.9180430267349 | exstk = -24.2175510258311 | ecoaxstk = 0 | edh = 4.88380319398678 | epot = -205.814346617128 | etot = -160.935398748602
+125800  ekin = 21.8638981516615 |  erot = 21.1128671710217 | edyn = 42.9767653226832 | ebond = 6.67196801081087 | eexcv = 0 | estk = -137.565637471042 | ehbond = -58.0230583174211 | exstk = -24.1713127854563 | ecoaxstk = 0 | edh = 4.79237480280672 | epot = -208.295665760302 | etot = -165.318900437618
+125900  ekin = 22.86549077239 |  erot = 18.9096877684531 | edyn = 41.7751785408431 | ebond = 6.91197781590421 | eexcv = 0 | estk = -139.556876440681 | ehbond = -57.6087150547412 | exstk = -23.134503420534 | ecoaxstk = 0 | edh = 4.7495908936196 | epot = -208.638526206432 | etot = -166.863347665589
+126000  ekin = 19.8587743209149 |  erot = 24.2622981547594 | edyn = 44.1210724756743 | ebond = 6.97587293230498 | eexcv = 0 | estk = -136.066128554318 | ehbond = -55.5061856329569 | exstk = -24.1002052014488 | ecoaxstk = 0 | edh = 4.68361406163273 | epot = -204.013032394786 | etot = -159.891959919112
+126100  ekin = 22.1368852462242 |  erot = 20.8434126577031 | edyn = 42.9802979039273 | ebond = 6.66018275554793 | eexcv = 0 | estk = -137.031487992349 | ehbond = -57.2202541806993 | exstk = -24.6083222700206 | ecoaxstk = 0 | edh = 4.7402216833225 | epot = -207.459660004198 | etot = -164.479362100271
+126200  ekin = 21.6190394851897 |  erot = 21.6830253222071 | edyn = 43.3020648073969 | ebond = 5.98811298873446 | eexcv = 0 | estk = -136.911722938477 | ehbond = -54.4501726310773 | exstk = -23.9283453785032 | ecoaxstk = 0 | edh = 4.82502050190573 | epot = -204.477107457417 | etot = -161.17504265002
+126300  ekin = 20.8531458243895 |  erot = 20.7667169834131 | edyn = 41.6198628078026 | ebond = 5.53543637379243 | eexcv = 0 | estk = -136.979500849496 | ehbond = -57.1348026218214 | exstk = -25.246967633971 | ecoaxstk = 0 | edh = 4.76336870823758 | epot = -209.062466023258 | etot = -167.442603215455
+126400  ekin = 21.9393107348317 |  erot = 20.9736608918245 | edyn = 42.9129716266562 | ebond = 6.00492489161956 | eexcv = 0 | estk = -139.698454739908 | ehbond = -56.3567199608183 | exstk = -23.9125929687674 | ecoaxstk = 0 | edh = 4.87403052285038 | epot = -209.088812255024 | etot = -166.175840628368
+126500  ekin = 20.6323910583083 |  erot = 22.3511534249849 | edyn = 42.9835444832932 | ebond = 7.4311029815001 | eexcv = 0 | estk = -140.909113365815 | ehbond = -56.0867345389764 | exstk = -23.6280698595745 | ecoaxstk = 0 | edh = 4.90091675328678 | epot = -208.291898029579 | etot = -165.308353546286
+126600  ekin = 22.2468717188318 |  erot = 19.8671442769579 | edyn = 42.1140159957897 | ebond = 8.28162354147838 | eexcv = 0 | estk = -136.612632637916 | ehbond = -54.1154763362838 | exstk = -24.0933396728784 | ecoaxstk = 0 | edh = 5.00286751525287 | epot = -201.536957590347 | etot = -159.422941594557
+126700  ekin = 20.4395296610397 |  erot = 20.7409368761236 | edyn = 41.1804665371633 | ebond = 6.85038258936182 | eexcv = 0.0448367463748147 | estk = -138.330134894139 | ehbond = -53.7041635696509 | exstk = -23.2753150821177 | ecoaxstk = 0 | edh = 5.06241038633305 | epot = -203.351983823838 | etot = -162.171517286675
+126800  ekin = 21.4474965833838 |  erot = 22.2969039468679 | edyn = 43.7444005302517 | ebond = 6.68731551826381 | eexcv = 0 | estk = -138.785902761812 | ehbond = -55.3188774377648 | exstk = -24.2347690308418 | ecoaxstk = 0 | edh = 5.13263518928208 | epot = -206.519598522873 | etot = -162.775197992621
+126900  ekin = 20.2936282066661 |  erot = 23.3013789688044 | edyn = 43.5950071754705 | ebond = 6.23583085630845 | eexcv = 0 | estk = -140.698486198374 | ehbond = -55.0211811517574 | exstk = -21.773222375088 | ecoaxstk = 0 | edh = 5.1791787297718 | epot = -206.077880139139 | etot = -162.482872963669
+127000  ekin = 19.2793307054947 |  erot = 23.7766785245688 | edyn = 43.0560092300635 | ebond = 7.45666216673064 | eexcv = 0 | estk = -136.560215158853 | ehbond = -54.7540033309878 | exstk = -23.5458739123835 | ecoaxstk = 0 | edh = 5.14621535779388 | epot = -202.2572148777 | etot = -159.201205647636
+127100  ekin = 21.2945286236447 |  erot = 20.2418517774537 | edyn = 41.5363804010984 | ebond = 7.06839922591897 | eexcv = 0 | estk = -137.877084286941 | ehbond = -53.2202462869203 | exstk = -24.0960105951315 | ecoaxstk = 0 | edh = 5.12531115215055 | epot = -202.999630790924 | etot = -161.463250389825
+127200  ekin = 22.2550860663386 |  erot = 20.126607362408 | edyn = 42.3816934287466 | ebond = 8.36772329411072 | eexcv = 0 | estk = -136.371199084306 | ehbond = -54.1196514878801 | exstk = -24.3581681235641 | ecoaxstk = 0 | edh = 5.24622741994182 | epot = -201.235067981697 | etot = -158.853374552951
+127300  ekin = 20.6166188512402 |  erot = 21.0742546258574 | edyn = 41.6908734770976 | ebond = 7.62008558848798 | eexcv = 0 | estk = -135.342759839177 | ehbond = -55.0182721096748 | exstk = -22.868440670102 | ecoaxstk = 0 | edh = 5.20566421052209 | epot = -200.403722819944 | etot = -158.712849342847
+127400  ekin = 22.0035555387187 |  erot = 22.6826683496441 | edyn = 44.6862238883628 | ebond = 7.90439194497917 | eexcv = 0 | estk = -137.571686356338 | ehbond = -54.2568787776761 | exstk = -25.7161797509178 | ecoaxstk = 0 | edh = 5.11103411808234 | epot = -204.52931882187 | etot = -159.843094933508
+127500  ekin = 22.2756760504545 |  erot = 22.5474491768289 | edyn = 44.8231252272834 | ebond = 7.98915125414796 | eexcv = 0 | estk = -139.284687602551 | ehbond = -54.4780003217906 | exstk = -23.4354559963669 | ecoaxstk = 0 | edh = 5.2344113393597 | epot = -203.974581327201 | etot = -159.151456099917
+127600  ekin = 20.896623551581 |  erot = 19.2150177106285 | edyn = 40.1116412622094 | ebond = 5.77492176676461 | eexcv = 0 | estk = -137.930624651235 | ehbond = -54.967267345005 | exstk = -23.8517426486166 | ecoaxstk = 0 | edh = 5.1476308161435 | epot = -205.827082061948 | etot = -165.715440799739
+127700  ekin = 21.8889335086023 |  erot = 19.6433336199833 | edyn = 41.5322671285856 | ebond = 7.28263273954212 | eexcv = 0 | estk = -136.370418680959 | ehbond = -55.9772949044382 | exstk = -25.2438663087628 | ecoaxstk = 0 | edh = 5.06501567915528 | epot = -205.243931475462 | etot = -163.711664346877
+127800  ekin = 21.459116708294 |  erot = 25.8287891796947 | edyn = 47.2879058879887 | ebond = 6.30227894139772 | eexcv = 0 | estk = -136.715294156983 | ehbond = -56.5419597582524 | exstk = -23.9731640258155 | ecoaxstk = 0 | edh = 5.17263989377032 | epot = -205.755499105883 | etot = -158.467593217894
+127900  ekin = 21.384583134532 |  erot = 22.9299887406553 | edyn = 44.3145718751873 | ebond = 7.79804627804774 | eexcv = 0 | estk = -136.517300924616 | ehbond = -55.9097685463926 | exstk = -24.495576982927 | ecoaxstk = 0 | edh = 5.00035448138315 | epot = -204.124245694505 | etot = -159.809673819318
+128000  ekin = 21.9887879141007 |  erot = 24.5960098187159 | edyn = 46.5847977328166 | ebond = 7.7755220318698 | eexcv = 0 | estk = -140.723824798038 | ehbond = -54.6410025316233 | exstk = -23.2625000608371 | ecoaxstk = 0 | edh = 4.97843516820365 | epot = -205.873370190425 | etot = -159.288572457608
+128100  ekin = 21.7813520042095 |  erot = 24.0289262236764 | edyn = 45.8102782278859 | ebond = 6.24684098325684 | eexcv = 0.00106017750200692 | estk = -139.085849686688 | ehbond = -53.0029137758319 | exstk = -23.6682217106949 | ecoaxstk = 0 | edh = 4.94947114821414 | epot = -204.559612864242 | etot = -158.749334636356
+128200  ekin = 22.1608324054457 |  erot = 22.4337789875076 | edyn = 44.5946113929533 | ebond = 6.15668389035331 | eexcv = 0.00817898359541491 | estk = -141.143510618234 | ehbond = -53.0813143191214 | exstk = -24.4261063539326 | ecoaxstk = 0 | edh = 4.94496334777793 | epot = -207.541105069561 | etot = -162.946493676608
+128300  ekin = 21.806092192734 |  erot = 22.068121437415 | edyn = 43.8742136301489 | ebond = 7.09590440655927 | eexcv = 0.153260579110016 | estk = -139.831405899671 | ehbond = -55.3277444144824 | exstk = -23.3723970464019 | ecoaxstk = 0 | edh = 4.92794937352074 | epot = -206.354433001365 | etot = -162.480219371216
+128400  ekin = 22.4759183336636 |  erot = 20.3902052298868 | edyn = 42.8661235635505 | ebond = 7.67003577232446 | eexcv = 0 | estk = -137.159860582018 | ehbond = -54.6518971560601 | exstk = -23.9086293426931 | ecoaxstk = 0 | edh = 5.00213906209461 | epot = -203.048212246352 | etot = -160.182088682802
+128500  ekin = 21.8909992654625 |  erot = 22.5858522529519 | edyn = 44.4768515184144 | ebond = 7.74287511264929 | eexcv = 0 | estk = -136.949732956047 | ehbond = -54.3644474994255 | exstk = -25.2686912706366 | ecoaxstk = 0 | edh = 4.95003677827873 | epot = -203.889959835181 | etot = -159.413108316767
+128600  ekin = 23.2007716072371 |  erot = 21.6336392007055 | edyn = 44.8344108079426 | ebond = 5.53727269508263 | eexcv = 0 | estk = -136.5961526113 | ehbond = -55.1454860080397 | exstk = -23.8377961615827 | ecoaxstk = 0 | edh = 4.98524444308003 | epot = -205.05691764276 | etot = -160.222506834817
+128700  ekin = 21.1175002303559 |  erot = 22.4917484360913 | edyn = 43.6092486664472 | ebond = 5.09352172666802 | eexcv = 0.0110007215730567 | estk = -137.172492389528 | ehbond = -53.3472266076021 | exstk = -24.802059394405 | ecoaxstk = 0 | edh = 5.03222281254988 | epot = -205.185033130745 | etot = -161.575784464297
+128800  ekin = 20.7991239027271 |  erot = 18.7995443801929 | edyn = 39.59866828292 | ebond = 7.62742477891475 | eexcv = 0 | estk = -138.84808068323 | ehbond = -54.2478185364794 | exstk = -22.6721926506819 | ecoaxstk = 0 | edh = 4.97016780369735 | epot = -203.17049928778 | etot = -163.57183100486
+128900  ekin = 24.0559282682327 |  erot = 19.9833750683244 | edyn = 44.0393033365571 | ebond = 6.26557328689626 | eexcv = 0 | estk = -138.700363819935 | ehbond = -55.5129656399848 | exstk = -23.2311753833749 | ecoaxstk = 0 | edh = 4.97043730884909 | epot = -206.20849424755 | etot = -162.169190910993
+129000  ekin = 22.0644873479648 |  erot = 21.1343526940696 | edyn = 43.1988400420343 | ebond = 6.73119545001774 | eexcv = 0 | estk = -138.986285560568 | ehbond = -52.7906268962684 | exstk = -25.3535520447428 | ecoaxstk = 0 | edh = 4.96863490584569 | epot = -205.430634145715 | etot = -162.231794103681
+129100  ekin = 20.2257970103326 |  erot = 21.4873160322394 | edyn = 41.713113042572 | ebond = 7.74680583217943 | eexcv = 0 | estk = -139.536005194277 | ehbond = -57.3331714281505 | exstk = -23.9440697914516 | ecoaxstk = 0 | edh = 4.95362233840671 | epot = -208.112818243293 | etot = -166.399705200721
+129200  ekin = 24.8046793784614 |  erot = 22.4437350020365 | edyn = 47.2484143804979 | ebond = 6.81066051859688 | eexcv = 0 | estk = -137.843710972348 | ehbond = -58.3941136964105 | exstk = -25.0943225069605 | ecoaxstk = 0 | edh = 4.88382207280802 | epot = -209.637664584314 | etot = -162.389250203816
+129300  ekin = 22.0590482253194 |  erot = 21.997110084274 | edyn = 44.0561583095934 | ebond = 6.06941168544595 | eexcv = 0 | estk = -139.124351552501 | ehbond = -56.2848301382338 | exstk = -24.2620178731769 | ecoaxstk = 0 | edh = 4.85868305308836 | epot = -208.743104825378 | etot = -164.686946515785
+129400  ekin = 21.2907862980332 |  erot = 20.3968842913908 | edyn = 41.687670589424 | ebond = 7.7244011167993 | eexcv = 0 | estk = -140.35430007075 | ehbond = -55.080901823299 | exstk = -24.2459691587179 | ecoaxstk = 0 | edh = 4.78575620263212 | epot = -207.171013733335 | etot = -165.483343143911
+129500  ekin = 20.8345816690591 |  erot = 24.0956699160373 | edyn = 44.9302515850965 | ebond = 7.72426034194886 | eexcv = 0 | estk = -141.181707584661 | ehbond = -55.4918012908568 | exstk = -24.9558297019918 | ecoaxstk = 0 | edh = 4.75539090502209 | epot = -209.149687330538 | etot = -164.219435745442
+129600  ekin = 21.3326333508286 |  erot = 19.745844447144 | edyn = 41.0784777979725 | ebond = 6.99089617675205 | eexcv = 0 | estk = -140.276205880638 | ehbond = -56.6792669021717 | exstk = -23.8201759764767 | ecoaxstk = 0 | edh = 4.72856371341664 | epot = -209.056188869118 | etot = -167.977711071145
+129700  ekin = 20.6194191913566 |  erot = 21.5423914229691 | edyn = 42.1618106143257 | ebond = 5.44382103039661 | eexcv = 0 | estk = -137.854087717361 | ehbond = -55.4930629115182 | exstk = -24.842408316322 | ecoaxstk = 0 | edh = 4.81112450542088 | epot = -207.934613409383 | etot = -165.772802795058
+129800  ekin = 22.0057448940775 |  erot = 21.1298641128039 | edyn = 43.1356090068814 | ebond = 5.74009937412101 | eexcv = 0 | estk = -137.561369390232 | ehbond = -58.5405845286385 | exstk = -23.1135801314469 | ecoaxstk = 0 | edh = 4.88903793119065 | epot = -208.586396745006 | etot = -165.450787738124
+129900  ekin = 24.1423101855037 |  erot = 22.2584457304869 | edyn = 46.4007559159906 | ebond = 7.23085857276279 | eexcv = 0 | estk = -137.35348517198 | ehbond = -56.153361648221 | exstk = -23.8684879353067 | ecoaxstk = 0 | edh = 4.86141590500147 | epot = -205.283060277743 | etot = -158.882304361752
+130000  ekin = 25.5329036437557 |  erot = 21.2018278009677 | edyn = 46.7347314447233 | ebond = 7.31729858119788 | eexcv = 0 | estk = -134.36551612601 | ehbond = -54.3026868603111 | exstk = -23.4126143732389 | ecoaxstk = 0 | edh = 4.83785387077215 | epot = -199.92566490759 | etot = -153.190933462866
+130100  ekin = 25.3800201549485 |  erot = 22.6684722697774 | edyn = 48.0484924247258 | ebond = 7.80126086013641 | eexcv = 0 | estk = -135.416304364341 | ehbond = -56.3860343628043 | exstk = -24.5571855046461 | ecoaxstk = 0 | edh = 4.93494918508343 | epot = -203.623314186572 | etot = -155.574821761846
+130200  ekin = 22.5756579951831 |  erot = 22.2845825722785 | edyn = 44.8602405674616 | ebond = 7.41248715174273 | eexcv = 0 | estk = -132.676859523812 | ehbond = -55.1764732997476 | exstk = -23.4111959940947 | ecoaxstk = 0 | edh = 5.04862969616479 | epot = -198.803411969747 | etot = -153.943171402285
+130300  ekin = 22.6976352838115 |  erot = 20.5096407735685 | edyn = 43.20727605738 | ebond = 6.99985499756341 | eexcv = 0 | estk = -135.096617739646 | ehbond = -58.5718246115041 | exstk = -24.6302800433916 | ecoaxstk = 0 | edh = 5.05345527967862 | epot = -206.2454121173 | etot = -163.03813605992
+130400  ekin = 21.7941490499948 |  erot = 23.0504560870365 | edyn = 44.8446051370313 | ebond = 6.40144292000262 | eexcv = 0 | estk = -137.556574808931 | ehbond = -58.4127312732068 | exstk = -23.5413280999109 | ecoaxstk = 0 | edh = 4.92582590100837 | epot = -208.183365361038 | etot = -163.338760224007
+130500  ekin = 22.7683765184869 |  erot = 22.1637316200622 | edyn = 44.9321081385492 | ebond = 5.81453849709517 | eexcv = 0 | estk = -139.638764480059 | ehbond = -55.5688152908043 | exstk = -23.6446804518936 | ecoaxstk = 0 | edh = 4.89667932278008 | epot = -208.141042402882 | etot = -163.208934264333
+130600  ekin = 22.2688606943937 |  erot = 22.1404622398012 | edyn = 44.4093229341949 | ebond = 7.62354574378909 | eexcv = 0.0357119396350777 | estk = -136.573837617257 | ehbond = -56.8720781833151 | exstk = -24.0510821462175 | ecoaxstk = 0 | edh = 4.81496186468469 | epot = -205.022778398681 | etot = -160.613455464486
+130700  ekin = 22.8229096586276 |  erot = 20.9322138814496 | edyn = 43.7551235400772 | ebond = 9.56235113482067 | eexcv = 0 | estk = -140.611255649479 | ehbond = -58.1927416067809 | exstk = -25.2743494050024 | ecoaxstk = 0 | edh = 4.91940748813001 | epot = -209.596588038311 | etot = -165.841464498234
+130800  ekin = 21.8450089256653 |  erot = 23.5668999158741 | edyn = 45.4119088415394 | ebond = 7.04410966576365 | eexcv = 0 | estk = -139.951467466801 | ehbond = -57.1025877048484 | exstk = -24.8011004089196 | ecoaxstk = 0 | edh = 4.84190532703183 | epot = -209.969140587774 | etot = -164.557231746235
+130900  ekin = 20.9809494434911 |  erot = 23.7561997870515 | edyn = 44.7371492305426 | ebond = 6.70716364985198 | eexcv = 0 | estk = -137.473410805507 | ehbond = -55.3964857811878 | exstk = -25.0480083868224 | ecoaxstk = 0 | edh = 4.84193931060231 | epot = -206.368802013063 | etot = -161.63165278252
+131000  ekin = 21.3810530454179 |  erot = 20.7264178448597 | edyn = 42.1074708902776 | ebond = 7.02474762464352 | eexcv = 0 | estk = -136.052048946259 | ehbond = -54.6147602970508 | exstk = -26.4516005462369 | ecoaxstk = 0 | edh = 4.73314565168367 | epot = -205.36051651322 | etot = -163.253045622942
+131100  ekin = 21.5135738757 |  erot = 21.0320353842807 | edyn = 42.5456092599807 | ebond = 6.08918516533592 | eexcv = 0 | estk = -134.741170758297 | ehbond = -54.1953336237469 | exstk = -25.8835187269381 | ecoaxstk = 0 | edh = 4.69992788734183 | epot = -204.030910056304 | etot = -161.485300796323
+131200  ekin = 24.1538366125584 |  erot = 21.6471749345369 | edyn = 45.8010115470953 | ebond = 7.33105771101218 | eexcv = 0 | estk = -135.883237189766 | ehbond = -59.1276794500337 | exstk = -26.2965975904674 | ecoaxstk = 0 | edh = 4.79666696839797 | epot = -209.179789550857 | etot = -163.378778003762
+131300  ekin = 22.8389861715496 |  erot = 20.2798030704706 | edyn = 43.1187892420202 | ebond = 9.51709256627464 | eexcv = 0 | estk = -135.716807378654 | ehbond = -54.8840309861302 | exstk = -24.8115139230613 | ecoaxstk = 0 | edh = 4.89254432751282 | epot = -201.002715394058 | etot = -157.883926152037
+131400  ekin = 25.3958668531948 |  erot = 20.5777687884601 | edyn = 45.9736356416549 | ebond = 5.90297238648148 | eexcv = 0 | estk = -136.235053829375 | ehbond = -56.0231164116216 | exstk = -25.7880523301192 | ecoaxstk = 0 | edh = 4.78991485212305 | epot = -207.353335332511 | etot = -161.379699690856
+131500  ekin = 22.3113501105642 |  erot = 22.1071903778606 | edyn = 44.4185404884249 | ebond = 6.91448115766069 | eexcv = 0 | estk = -134.336201381792 | ehbond = -55.7277218957144 | exstk = -25.7455088497074 | ecoaxstk = 0 | edh = 4.84019664361005 | epot = -204.054754325943 | etot = -159.636213837519
+131600  ekin = 23.6931388795043 |  erot = 20.9072715084027 | edyn = 44.600410387907 | ebond = 6.10214191743998 | eexcv = 0 | estk = -138.225625708497 | ehbond = -54.2360125288799 | exstk = -25.4175658928251 | ecoaxstk = 0 | edh = 4.85129908677152 | epot = -206.925763125991 | etot = -162.325352738084
+131700  ekin = 23.6144416300072 |  erot = 23.7042662371823 | edyn = 47.3187078671895 | ebond = 8.37264763819533 | eexcv = 0 | estk = -136.751936885476 | ehbond = -55.2201357541553 | exstk = -26.9786033680353 | ecoaxstk = 0 | edh = 4.72685113112599 | epot = -205.851177238345 | etot = -158.532469371156
+131800  ekin = 22.9844347937754 |  erot = 22.8112285934524 | edyn = 45.7956633872278 | ebond = 6.9077793147786 | eexcv = 0 | estk = -135.276500008451 | ehbond = -55.7269543126483 | exstk = -25.5670889254057 | ecoaxstk = 0 | edh = 4.73511696800764 | epot = -204.927646963719 | etot = -159.131983576491
+131900  ekin = 22.4732737363715 |  erot = 23.8783578388834 | edyn = 46.3516315752549 | ebond = 5.34389929711268 | eexcv = 0 | estk = -139.067007313763 | ehbond = -54.548171167443 | exstk = -25.2845661989013 | ecoaxstk = 0 | edh = 4.74082782778688 | epot = -208.815017555208 | etot = -162.463385979953
+132000  ekin = 23.2576496551747 |  erot = 23.429157566464 | edyn = 46.6868072216387 | ebond = 6.48700458387109 | eexcv = 0 | estk = -132.523283826238 | ehbond = -57.3121788230448 | exstk = -26.2959265632732 | ecoaxstk = 0 | edh = 4.79095811724045 | epot = -204.853426511444 | etot = -158.166619289806
+132100  ekin = 25.580572799363 |  erot = 24.1031755796945 | edyn = 49.6837483790575 | ebond = 9.17938813015276 | eexcv = 0 | estk = -138.482581506409 | ehbond = -58.3841216996043 | exstk = -26.477951912599 | ecoaxstk = 0 | edh = 4.7262996401797 | epot = -209.43896734828 | etot = -159.755218969222
+132200  ekin = 23.3885651490952 |  erot = 23.9728612209741 | edyn = 47.3614263700693 | ebond = 7.40424078918247 | eexcv = 0 | estk = -137.273468782777 | ehbond = -60.0004097758147 | exstk = -24.8281181198853 | ecoaxstk = 0 | edh = 4.65543683419453 | epot = -210.0423190551 | etot = -162.680892685031
+132300  ekin = 23.0551234924136 |  erot = 21.0149079353449 | edyn = 44.0700314277585 | ebond = 7.06009338995583 | eexcv = 0 | estk = -134.979377847672 | ehbond = -60.0297735624227 | exstk = -25.9009054422652 | ecoaxstk = 0 | edh = 4.70595108276863 | epot = -209.144012379635 | etot = -165.073980951877
+132400  ekin = 21.6544582712098 |  erot = 23.1358093810284 | edyn = 44.7902676522382 | ebond = 6.69572766260876 | eexcv = 0 | estk = -136.635104714837 | ehbond = -59.2465622039746 | exstk = -24.8418737855257 | ecoaxstk = 0 | edh = 4.78467573928431 | epot = -209.243137302445 | etot = -164.452869650206
+132500  ekin = 22.145930813327 |  erot = 20.2402928634161 | edyn = 42.3862236767431 | ebond = 6.31391851135836 | eexcv = 0 | estk = -137.295367245013 | ehbond = -56.6746718961937 | exstk = -24.8583793044908 | ecoaxstk = 0 | edh = 4.64565746802719 | epot = -207.868842466312 | etot = -165.482618789569
+132600  ekin = 21.9028376476389 |  erot = 21.8418595615828 | edyn = 43.7446972092217 | ebond = 7.23407668443862 | eexcv = 0.0291505997462227 | estk = -136.948190443391 | ehbond = -56.0446150153061 | exstk = -25.9025106844896 | ecoaxstk = 0 | edh = 4.66361951305458 | epot = -206.968469345947 | etot = -163.223772136726
+132700  ekin = 21.4241285977603 |  erot = 22.6533248583505 | edyn = 44.0774534561107 | ebond = 6.74421296191741 | eexcv = 0 | estk = -135.777551821796 | ehbond = -59.6287198343549 | exstk = -24.6841324266862 | ecoaxstk = 0 | edh = 4.66208174763846 | epot = -208.684109373281 | etot = -164.60665591717
+132800  ekin = 21.1750225572552 |  erot = 21.4167386127502 | edyn = 42.5917611700054 | ebond = 6.49804855200242 | eexcv = 0 | estk = -134.45756465641 | ehbond = -55.3831905735054 | exstk = -25.1524516221357 | ecoaxstk = 0 | edh = 4.71060405374867 | epot = -203.7845542463 | etot = -161.192793076295
+132900  ekin = 22.8364616722964 |  erot = 19.9120688975805 | edyn = 42.748530569877 | ebond = 6.03394813556011 | eexcv = 0 | estk = -134.727149933928 | ehbond = -55.3752056241418 | exstk = -24.5497697542533 | ecoaxstk = 0 | edh = 4.72445931588943 | epot = -203.893717860874 | etot = -161.145187290997
+133000  ekin = 25.264006632775 |  erot = 22.5743126697896 | edyn = 47.8383193025646 | ebond = 5.54463023075287 | eexcv = 0 | estk = -134.282048820788 | ehbond = -55.7501727845563 | exstk = -25.4057169055222 | ecoaxstk = 0 | edh = 4.73015714440378 | epot = -205.16315113571 | etot = -157.324831833145
+133100  ekin = 24.590868247185 |  erot = 22.4138343009969 | edyn = 47.0047025481819 | ebond = 6.91808110263184 | eexcv = 0 | estk = -134.844457311031 | ehbond = -52.5623868457771 | exstk = -25.4189121984051 | ecoaxstk = 0 | edh = 4.69983696186385 | epot = -201.207838290717 | etot = -154.203135742535
+133200  ekin = 23.8059343829402 |  erot = 21.2626275851935 | edyn = 45.0685619681338 | ebond = 5.40854604224029 | eexcv = 0 | estk = -135.976981938259 | ehbond = -57.3501034745023 | exstk = -24.9907533007274 | ecoaxstk = 0 | edh = 4.69272526804221 | epot = -208.216567403206 | etot = -163.148005435072
+133300  ekin = 23.1487542294965 |  erot = 21.6856091484412 | edyn = 44.8343633779377 | ebond = 8.03954797977157 | eexcv = 0 | estk = -138.277768995809 | ehbond = -56.3549188148161 | exstk = -24.277974886165 | ecoaxstk = 0 | edh = 4.77286113843187 | epot = -206.098253578586 | etot = -161.263890200649
+133400  ekin = 19.4982839744689 |  erot = 22.3486742787835 | edyn = 41.8469582532524 | ebond = 6.89511484950884 | eexcv = 0 | estk = -134.699799998175 | ehbond = -56.4170797745986 | exstk = -25.6690673898827 | ecoaxstk = 0 | edh = 4.70302500787713 | epot = -205.18780730527 | etot = -163.340849052018
+133500  ekin = 18.9421220792406 |  erot = 23.2929009746874 | edyn = 42.2350230539279 | ebond = 7.62661725161716 | eexcv = 0.139688350042472 | estk = -138.894824394555 | ehbond = -57.8765425235253 | exstk = -25.7372909217036 | ecoaxstk = 0 | edh = 4.79674929432114 | epot = -209.945602943803 | etot = -167.710579889875
+133600  ekin = 21.2094153435489 |  erot = 21.5695090828109 | edyn = 42.7789244263598 | ebond = 6.36762073044034 | eexcv = 0 | estk = -136.250067978023 | ehbond = -58.6053742757808 | exstk = -26.580814736927 | ecoaxstk = 0 | edh = 4.74222863192891 | epot = -210.326407628361 | etot = -167.547483202002
+133700  ekin = 20.5042952376514 |  erot = 23.0176556550799 | edyn = 43.5219508927313 | ebond = 7.80910136105738 | eexcv = 0 | estk = -134.590037524651 | ehbond = -58.6124592216709 | exstk = -24.8927387710243 | ecoaxstk = 0 | edh = 4.75701347475164 | epot = -205.529120681537 | etot = -162.007169788806
+133800  ekin = 23.8375572125397 |  erot = 22.5568036011015 | edyn = 46.3943608136412 | ebond = 6.08940587880942 | eexcv = 0 | estk = -135.65537754875 | ehbond = -56.0586904544161 | exstk = -26.3486786306558 | ecoaxstk = 0 | edh = 4.85374437518215 | epot = -207.11959637983 | etot = -160.725235566189
+133900  ekin = 20.0286517674773 |  erot = 22.2088197157054 | edyn = 42.2374714831827 | ebond = 8.09050034956577 | eexcv = 0 | estk = -137.785847308257 | ehbond = -56.5699634577999 | exstk = -24.8936644452525 | ecoaxstk = 0 | edh = 4.82884685573943 | epot = -206.330128006004 | etot = -164.092656522822
+134000  ekin = 20.9991163917658 |  erot = 22.6687267117437 | edyn = 43.6678431035095 | ebond = 7.31002659391637 | eexcv = 0 | estk = -139.519256930588 | ehbond = -57.7915032776055 | exstk = -24.5933704057244 | ecoaxstk = 0 | edh = 4.86691800452252 | epot = -209.727186015479 | etot = -166.05934291197
+134100  ekin = 22.872546772233 |  erot = 22.1159626614837 | edyn = 44.9885094337167 | ebond = 6.7809021784892 | eexcv = 0 | estk = -135.427814292025 | ehbond = -55.9529566484472 | exstk = -24.2579037062317 | ecoaxstk = 0 | edh = 4.91436559477302 | epot = -203.943406873442 | etot = -158.954897439725
+134200  ekin = 21.3221838055064 |  erot = 23.6492896008139 | edyn = 44.9714734063203 | ebond = 7.44828331068677 | eexcv = 0 | estk = -137.228737926834 | ehbond = -54.2696477885451 | exstk = -23.5535372287211 | ecoaxstk = 0 | edh = 4.85743092469999 | epot = -202.746208708713 | etot = -157.774735302393
+134300  ekin = 22.4457108211156 |  erot = 25.5572298042738 | edyn = 48.0029406253895 | ebond = 7.14278435243265 | eexcv = 0 | estk = -135.379576190733 | ehbond = -60.06613032715 | exstk = -23.9513406862814 | ecoaxstk = 0 | edh = 4.83699161594845 | epot = -207.417271235783 | etot = -159.414330610394
+134400  ekin = 22.3113014087486 |  erot = 22.012974368047 | edyn = 44.3242757767956 | ebond = 8.46081547821086 | eexcv = 0 | estk = -136.890886798931 | ehbond = -57.746488000723 | exstk = -24.4056093945092 | ecoaxstk = 0 | edh = 4.8278058824612 | epot = -205.754362833491 | etot = -161.430087056696
+134500  ekin = 24.1510902868219 |  erot = 24.1122746914336 | edyn = 48.2633649782555 | ebond = 5.55454024426498 | eexcv = 0 | estk = -138.565337591957 | ehbond = -57.842210612875 | exstk = -24.4404474070075 | ecoaxstk = 0 | edh = 4.77703282925569 | epot = -210.516422538319 | etot = -162.253057560064
+134600  ekin = 20.507194862264 |  erot = 20.4728857001212 | edyn = 40.9800805623851 | ebond = 7.108344771763 | eexcv = 0 | estk = -136.945836512466 | ehbond = -58.960284104811 | exstk = -25.8740632837637 | ecoaxstk = 0 | edh = 4.78111457253028 | epot = -209.890724556747 | etot = -168.910643994362
+134700  ekin = 20.4087210772392 |  erot = 21.1056678935907 | edyn = 41.5143889708299 | ebond = 6.22663298292369 | eexcv = 0 | estk = -133.967573893804 | ehbond = -57.6180665776998 | exstk = -25.7524670076319 | ecoaxstk = 0 | edh = 4.86691908484221 | epot = -206.24455541137 | etot = -164.73016644054
+134800  ekin = 22.8634082040259 |  erot = 19.0446333660931 | edyn = 41.908041570119 | ebond = 6.40706247834073 | eexcv = 0 | estk = -137.20949936374 | ehbond = -57.0443872345052 | exstk = -24.5681468208265 | ecoaxstk = 0 | edh = 4.88529183761861 | epot = -207.529679103113 | etot = -165.621637532994
+134900  ekin = 22.2112813433871 |  erot = 23.2577604296332 | edyn = 45.4690417730203 | ebond = 6.42562328240889 | eexcv = 0 | estk = -136.970529116633 | ehbond = -56.8738596863231 | exstk = -25.7628773212223 | ecoaxstk = 0 | edh = 4.84662909881891 | epot = -208.33501374295 | etot = -162.86597196993
+135000  ekin = 21.6448994936806 |  erot = 19.6150184046422 | edyn = 41.2599178983228 | ebond = 6.21407453785806 | eexcv = 0 | estk = -134.294060340649 | ehbond = -55.7392649933741 | exstk = -25.1284896138218 | ecoaxstk = 0 | edh = 4.88548503356589 | epot = -204.062255376421 | etot = -162.802337478098
+135100  ekin = 21.8523918723 |  erot = 24.9828437714013 | edyn = 46.8352356437013 | ebond = 7.68070855987543 | eexcv = 0 | estk = -135.637237110738 | ehbond = -58.1689145235006 | exstk = -25.7243896038656 | ecoaxstk = 0 | edh = 4.92708063008206 | epot = -206.922752048146 | etot = -160.087516404445
+135200  ekin = 20.903411365169 |  erot = 21.9181017417459 | edyn = 42.8215131069149 | ebond = 6.28028348808793 | eexcv = 0.000438017079829623 | estk = -136.728232354506 | ehbond = -55.066032494533 | exstk = -24.8634684102834 | ecoaxstk = 0 | edh = 4.9411979513124 | epot = -205.435813802842 | etot = -162.614300695927
+135300  ekin = 21.4305662013398 |  erot = 21.2699777698461 | edyn = 42.7005439711859 | ebond = 6.93380131796659 | eexcv = 0 | estk = -135.930947903442 | ehbond = -57.1639119186682 | exstk = -24.6435653116565 | ecoaxstk = 0 | edh = 4.68262751159505 | epot = -206.121996304205 | etot = -163.421452333019
+135400  ekin = 22.8278966229612 |  erot = 24.0782232510079 | edyn = 46.9061198739692 | ebond = 6.78767403299444 | eexcv = 0 | estk = -136.749371521373 | ehbond = -56.7235538233197 | exstk = -26.2034630827113 | ecoaxstk = 0 | edh = 4.75961575927985 | epot = -208.129098635129 | etot = -161.22297876116
+135500  ekin = 22.8341437418447 |  erot = 22.9000197309889 | edyn = 45.7341634728335 | ebond = 7.96475423043218 | eexcv = 0 | estk = -135.139557793215 | ehbond = -56.7441862592779 | exstk = -25.7653305124689 | ecoaxstk = 0 | edh = 4.80904484106147 | epot = -204.875275493468 | etot = -159.141112020635
+135600  ekin = 23.6901161546588 |  erot = 21.5487417695697 | edyn = 45.2388579242285 | ebond = 7.07080638838735 | eexcv = 0 | estk = -133.262722138534 | ehbond = -58.1946849856525 | exstk = -27.4541061783393 | ecoaxstk = 0 | edh = 4.74579837821079 | epot = -207.094908535928 | etot = -161.856050611699
+135700  ekin = 23.6867149697297 |  erot = 20.7127063810716 | edyn = 44.3994213508013 | ebond = 6.72349704056181 | eexcv = 0 | estk = -134.394718413892 | ehbond = -58.1935211751155 | exstk = -24.9520743570205 | ecoaxstk = 0 | edh = 4.79340050525251 | epot = -206.023416400214 | etot = -161.623995049413
+135800  ekin = 23.8920143875186 |  erot = 22.2366805715469 | edyn = 46.1286949590655 | ebond = 8.01619083961009 | eexcv = 0 | estk = -137.614361447053 | ehbond = -58.2487192493747 | exstk = -23.3944011903502 | ecoaxstk = 0 | edh = 4.78124471037767 | epot = -206.46004633679 | etot = -160.331351377725
+135900  ekin = 24.1187428785689 |  erot = 24.8440331905854 | edyn = 48.9627760691543 | ebond = 5.77026696915218 | eexcv = 0 | estk = -137.185566489533 | ehbond = -57.6129090986677 | exstk = -25.3542615415779 | ecoaxstk = 0 | edh = 4.80317563281542 | epot = -209.579294527811 | etot = -160.616518458657
+136000  ekin = 22.9309384551637 |  erot = 23.5669138318464 | edyn = 46.49785228701 | ebond = 6.58032926677875 | eexcv = 0 | estk = -136.418797143838 | ehbond = -57.5987632780343 | exstk = -25.8388614613485 | ecoaxstk = 0 | edh = 4.86189997866773 | epot = -208.414192637774 | etot = -161.916340350764
+136100  ekin = 22.3994208642696 |  erot = 21.391879833562 | edyn = 43.7913006978316 | ebond = 6.58001245984459 | eexcv = 0 | estk = -136.115575148851 | ehbond = -54.312669663259 | exstk = -24.1910715072272 | ecoaxstk = 0 | edh = 4.91825181006801 | epot = -203.121052049425 | etot = -159.329751351593
+136200  ekin = 21.5923156982351 |  erot = 22.2128677357569 | edyn = 43.805183433992 | ebond = 6.45778090616944 | eexcv = 0 | estk = -136.954976459304 | ehbond = -55.6881205014942 | exstk = -23.6922504981993 | ecoaxstk = 0 | edh = 4.85083970466023 | epot = -205.026726848168 | etot = -161.221543414176
+136300  ekin = 20.2939200908944 |  erot = 20.1002445681576 | edyn = 40.394164659052 | ebond = 5.74887377609347 | eexcv = 0 | estk = -136.9180681834 | ehbond = -56.7571580977653 | exstk = -24.7090788383986 | ecoaxstk = 0 | edh = 4.83769924522657 | epot = -207.797732098244 | etot = -167.403567439192
+136400  ekin = 21.341671191608 |  erot = 23.0217631449467 | edyn = 44.3634343365548 | ebond = 6.95150017263201 | eexcv = 0 | estk = -136.621618861645 | ehbond = -58.4186941969248 | exstk = -25.6798374268962 | ecoaxstk = 0 | edh = 4.92190378947047 | epot = -208.846746523364 | etot = -164.483312186809
+136500  ekin = 21.2950180357625 |  erot = 25.4926400016776 | edyn = 46.7876580374401 | ebond = 7.40877320350195 | eexcv = 0 | estk = -138.499802129019 | ehbond = -54.8081012174261 | exstk = -24.4241543199767 | ecoaxstk = 0 | edh = 4.96080115713519 | epot = -205.362483305785 | etot = -158.574825268345
+136600  ekin = 22.2969949661593 |  erot = 22.1862444290418 | edyn = 44.4832393952012 | ebond = 6.12905163629314 | eexcv = 0 | estk = -137.303966230196 | ehbond = -55.7675009089201 | exstk = -25.3568594651021 | ecoaxstk = 0 | edh = 4.8217524050932 | epot = -207.477522562832 | etot = -162.994283167631
+136700  ekin = 20.1030865790034 |  erot = 20.779535085748 | edyn = 40.8826216647514 | ebond = 7.3874684323966 | eexcv = 0 | estk = -137.504577434996 | ehbond = -56.0466694384743 | exstk = -23.8665017860047 | ecoaxstk = 0 | edh = 4.78723227882495 | epot = -205.243047948254 | etot = -164.360426283502
+136800  ekin = 20.2023311460642 |  erot = 23.4194170512259 | edyn = 43.62174819729 | ebond = 6.75081775120746 | eexcv = 0 | estk = -135.20798807967 | ehbond = -58.5408105979876 | exstk = -26.3316484289046 | ecoaxstk = 0 | edh = 4.63439712507348 | epot = -208.695232230281 | etot = -165.073484032991
+136900  ekin = 20.6740915860214 |  erot = 24.0386024257521 | edyn = 44.7126940117736 | ebond = 7.80711463961805 | eexcv = 0.187682009357169 | estk = -138.36003721664 | ehbond = -56.6579869380529 | exstk = -24.840871458608 | ecoaxstk = 0 | edh = 4.73860025882344 | epot = -207.125498705503 | etot = -162.412804693729
+137000  ekin = 18.7323640000117 |  erot = 21.1701729175643 | edyn = 39.9025369175761 | ebond = 5.92756789821748 | eexcv = 0 | estk = -137.575616499555 | ehbond = -57.4738388561633 | exstk = -23.6640195676213 | ecoaxstk = 0 | edh = 4.69352985850252 | epot = -208.092377166619 | etot = -168.189840249043
+137100  ekin = 19.4714064219573 |  erot = 19.7246106878759 | edyn = 39.1960171098332 | ebond = 6.82569763505129 | eexcv = 0 | estk = -139.203346211175 | ehbond = -57.6851991778255 | exstk = -25.9025356543756 | ecoaxstk = 0 | edh = 4.68671935343129 | epot = -211.278664054894 | etot = -172.082646945061
+137200  ekin = 19.1043906523492 |  erot = 23.1158710930155 | edyn = 42.2202617453647 | ebond = 6.19472126994133 | eexcv = 0 | estk = -136.783348412875 | ehbond = -56.191074711198 | exstk = -25.9476210873194 | ecoaxstk = 0 | edh = 4.70927794210647 | epot = -208.018044999344 | etot = -165.79778325398
+137300  ekin = 19.1065526306383 |  erot = 22.9510571598426 | edyn = 42.0576097904809 | ebond = 5.99685287156911 | eexcv = 0 | estk = -137.655834563605 | ehbond = -54.9343673567754 | exstk = -25.5060655162587 | ecoaxstk = 0 | edh = 4.7584119426806 | epot = -207.34100262239 | etot = -165.283392831909
+137400  ekin = 21.5867362008143 |  erot = 22.0652753902868 | edyn = 43.6520115911011 | ebond = 5.97538639415729 | eexcv = 0 | estk = -142.931707073117 | ehbond = -56.4148495672894 | exstk = -23.6613208134202 | ecoaxstk = 0 | edh = 4.85767777786853 | epot = -212.174813281801 | etot = -168.522801690699
+137500  ekin = 23.5368080481994 |  erot = 21.5856543788852 | edyn = 45.1224624270846 | ebond = 7.2411635988239 | eexcv = 0 | estk = -139.347509817657 | ehbond = -54.3863026087964 | exstk = -25.7911282030671 | ecoaxstk = 0 | edh = 4.79480060615462 | epot = -207.488976424542 | etot = -162.366513997457
+137600  ekin = 22.5235234788502 |  erot = 23.2958262102047 | edyn = 45.8193496890549 | ebond = 7.62092750278094 | eexcv = 0 | estk = -138.387956627012 | ehbond = -56.3627994704204 | exstk = -24.197120012408 | ecoaxstk = 0 | edh = 4.91271780972451 | epot = -206.414230797335 | etot = -160.59488110828
+137700  ekin = 22.3206864566099 |  erot = 22.2405321801768 | edyn = 44.5612186367867 | ebond = 6.80117666155021 | eexcv = 0 | estk = -140.961040141255 | ehbond = -54.005505455917 | exstk = -24.1195389338586 | ecoaxstk = 0 | edh = 4.88196141569925 | epot = -207.402946453781 | etot = -162.841727816995
+137800  ekin = 23.4331267483868 |  erot = 23.9847104819771 | edyn = 47.417837230364 | ebond = 7.73277454549682 | eexcv = 0 | estk = -137.446984153972 | ehbond = -54.5186009090668 | exstk = -23.2155825969644 | ecoaxstk = 0 | edh = 4.98767469127512 | epot = -202.460718423232 | etot = -155.042881192868
+137900  ekin = 19.5936756157839 |  erot = 19.946093932949 | edyn = 39.5397695487328 | ebond = 5.27976829050541 | eexcv = 0 | estk = -136.692721402172 | ehbond = -53.5226798601591 | exstk = -23.26848551801 | ecoaxstk = 0 | edh = 4.96378424924344 | epot = -203.240334240592 | etot = -163.700564691859
+138000  ekin = 22.5395804683484 |  erot = 24.8874126867429 | edyn = 47.4269931550913 | ebond = 4.29198695006099 | eexcv = 0 | estk = -136.444191723654 | ehbond = -57.8219016441482 | exstk = -24.0655316243935 | ecoaxstk = 0 | edh = 4.93602189493061 | epot = -209.103616147205 | etot = -161.676622992113
+138100  ekin = 21.4883893153789 |  erot = 24.0597644252574 | edyn = 45.5481537406363 | ebond = 6.30246098495589 | eexcv = 0 | estk = -134.858896071874 | ehbond = -57.2670529539346 | exstk = -24.6428793479771 | ecoaxstk = 0 | edh = 4.84072294119105 | epot = -205.625644447639 | etot = -160.077490707003
+138200  ekin = 20.6989516158127 |  erot = 25.355144010875 | edyn = 46.0540956266878 | ebond = 5.33026690323422 | eexcv = 0 | estk = -131.921358146446 | ehbond = -58.7143849486795 | exstk = -23.9300985113899 | ecoaxstk = 0 | edh = 4.86157755191679 | epot = -204.373997151365 | etot = -158.319901524677
+138300  ekin = 23.5484156753008 |  erot = 21.1580118857937 | edyn = 44.7064275610944 | ebond = 5.81366525876213 | eexcv = 0.0135242751277321 | estk = -138.875409837062 | ehbond = -57.1643272673277 | exstk = -23.5538101965829 | ecoaxstk = 0 | edh = 4.87569601089808 | epot = -208.890661756185 | etot = -164.18423419509
+138400  ekin = 21.6332782921049 |  erot = 20.6399986495106 | edyn = 42.2732769416155 | ebond = 6.88888299197404 | eexcv = 0 | estk = -139.325525084655 | ehbond = -56.1999553584812 | exstk = -22.5024800608357 | ecoaxstk = 0 | edh = 4.86667758936872 | epot = -206.272399922629 | etot = -163.999122981014
+138500  ekin = 21.6499012229311 |  erot = 21.9832117993816 | edyn = 43.6331130223127 | ebond = 6.87000797768179 | eexcv = 0 | estk = -136.624081138843 | ehbond = -56.7472907117203 | exstk = -23.9573259510498 | ecoaxstk = 0 | edh = 4.73875967303469 | epot = -205.719930150897 | etot = -162.086817128584
+138600  ekin = 22.5917050924949 |  erot = 22.9223158632466 | edyn = 45.5140209557415 | ebond = 7.19298681851838 | eexcv = 0 | estk = -138.108662626739 | ehbond = -55.8715321969809 | exstk = -25.2483857719647 | ecoaxstk = 0 | edh = 4.86726108333128 | epot = -207.168332693835 | etot = -161.654311738094
+138700  ekin = 22.6296641480235 |  erot = 22.73537540232 | edyn = 45.3650395503435 | ebond = 7.80978027764595 | eexcv = 0 | estk = -138.839581285252 | ehbond = -57.2932508576332 | exstk = -25.1769395139785 | ecoaxstk = 0 | edh = 4.90283982938424 | epot = -208.597151549833 | etot = -163.23211199949
+138800  ekin = 22.4386142203318 |  erot = 23.3139104497471 | edyn = 45.7525246700788 | ebond = 7.08730953759703 | eexcv = 0.0103588706574049 | estk = -139.405900988993 | ehbond = -56.0170935695708 | exstk = -23.7915034923202 | ecoaxstk = 0 | edh = 4.90055174861905 | epot = -207.216277894011 | etot = -161.463753223932
+138900  ekin = 21.2774501165281 |  erot = 22.0439857930232 | edyn = 43.3214359095513 | ebond = 5.94883033891776 | eexcv = 0 | estk = -138.184352749534 | ehbond = -55.6279081033338 | exstk = -24.4986568853515 | ecoaxstk = 0 | edh = 4.82611065782172 | epot = -207.535976741479 | etot = -164.214540831928
+139000  ekin = 19.8667585435037 |  erot = 19.5812718301077 | edyn = 39.4480303736114 | ebond = 7.21593814534807 | eexcv = 0 | estk = -136.342921078726 | ehbond = -58.6072310698985 | exstk = -23.8254546525329 | ecoaxstk = 0 | edh = 4.87773127824307 | epot = -206.681937377566 | etot = -167.233907003955
+139100  ekin = 23.3024299949546 |  erot = 22.8611946049126 | edyn = 46.1636245998672 | ebond = 6.5781216234778 | eexcv = 0 | estk = -135.610134580353 | ehbond = -58.4642557853409 | exstk = -23.2493134791946 | ecoaxstk = 0 | edh = 4.88188275032696 | epot = -205.863699471084 | etot = -159.700074871217
+139200  ekin = 22.1536698134652 |  erot = 23.3089927257457 | edyn = 45.4626625392109 | ebond = 7.01420441574865 | eexcv = 0 | estk = -138.493206248806 | ehbond = -57.8909100535749 | exstk = -23.9428841617145 | ecoaxstk = 0 | edh = 4.9076077773433 | epot = -208.405188271004 | etot = -162.942525731793
+139300  ekin = 22.0971827528907 |  erot = 21.6412160559664 | edyn = 43.7383988088571 | ebond = 7.62157660876333 | eexcv = 0 | estk = -138.022359883271 | ehbond = -55.7134299126124 | exstk = -23.7254844418904 | ecoaxstk = 0 | edh = 4.9339712751711 | epot = -204.905726353839 | etot = -161.167327544982
+139400  ekin = 20.5673805757338 |  erot = 20.8912869778057 | edyn = 41.4586675535394 | ebond = 6.93271641606547 | eexcv = 0 | estk = -137.068935047349 | ehbond = -56.2899570698285 | exstk = -24.0852477518362 | ecoaxstk = 0 | edh = 4.88433909116178 | epot = -205.627084361787 | etot = -164.168416808247
+139500  ekin = 20.0921128607097 |  erot = 23.0822377118164 | edyn = 43.174350572526 | ebond = 6.89408728943484 | eexcv = 0 | estk = -136.424210193834 | ehbond = -58.7328944580049 | exstk = -24.6827501104351 | ecoaxstk = 0 | edh = 4.8067919966444 | epot = -208.138975476195 | etot = -164.964624903669
+139600  ekin = 19.9120189641324 |  erot = 21.8364498654038 | edyn = 41.7484688295362 | ebond = 6.68457860424171 | eexcv = 0 | estk = -137.053645390565 | ehbond = -54.9690635572507 | exstk = -26.2285841387955 | ecoaxstk = 0 | edh = 4.76520330557486 | epot = -206.801511176795 | etot = -165.053042347259
+139700  ekin = 22.0019338687694 |  erot = 23.7629951576713 | edyn = 45.7649290264407 | ebond = 6.39534205713851 | eexcv = 0 | estk = -138.157690785084 | ehbond = -57.2033440274997 | exstk = -23.3153205726279 | ecoaxstk = 0 | edh = 4.82315118602971 | epot = -207.457862142043 | etot = -161.692933115603
+139800  ekin = 21.7895092778433 |  erot = 22.9245666133068 | edyn = 44.7140758911501 | ebond = 7.51000385938967 | eexcv = 0 | estk = -136.330905910634 | ehbond = -57.154317637132 | exstk = -24.5210590334179 | ecoaxstk = 0 | edh = 4.71866765867814 | epot = -205.777611063116 | etot = -161.063535171966
+139900  ekin = 22.3721187104936 |  erot = 21.4917691223643 | edyn = 43.863887832858 | ebond = 6.16775026245683 | eexcv = 0 | estk = -136.553014831821 | ehbond = -57.2864066211338 | exstk = -26.5608641745774 | ecoaxstk = 0 | edh = 4.77900141138691 | epot = -209.453533953689 | etot = -165.589646120831
+140000  ekin = 23.7808958227991 |  erot = 23.9852615718339 | edyn = 47.7661573946331 | ebond = 5.7161887105903 | eexcv = 0 | estk = -137.347841131243 | ehbond = -57.2850364365812 | exstk = -25.649897727266 | ecoaxstk = 0 | edh = 4.81595222304508 | epot = -209.750634361454 | etot = -161.984476966821
+140100  ekin = 22.349460769421 |  erot = 23.5144503878874 | edyn = 45.8639111573085 | ebond = 7.11376175544313 | eexcv = 0 | estk = -138.778375694126 | ehbond = -55.9971063921676 | exstk = -24.3602144424462 | ecoaxstk = 0 | edh = 4.84675110887227 | epot = -207.175183664425 | etot = -161.311272507116
+140200  ekin = 19.7866637775545 |  erot = 21.9412914461547 | edyn = 41.7279552237092 | ebond = 7.43943790787372 | eexcv = 0 | estk = -134.441371752405 | ehbond = -53.8508844900977 | exstk = -25.8158287749573 | ecoaxstk = 0 | edh = 4.74833180685259 | epot = -201.920315302734 | etot = -160.192360079024
+140300  ekin = 20.8110205932692 |  erot = 21.1952541033066 | edyn = 42.0062746965759 | ebond = 7.3973051677937 | eexcv = 0 | estk = -132.193255645426 | ehbond = -58.7522262157223 | exstk = -25.3828769918946 | ecoaxstk = 0 | edh = 4.67293022441876 | epot = -204.258123460831 | etot = -162.251848764255
+140400  ekin = 22.6424558283212 |  erot = 19.8599300291646 | edyn = 42.5023858574858 | ebond = 6.40742100425299 | eexcv = 0 | estk = -132.252074135464 | ehbond = -55.6851617279882 | exstk = -24.5301564309598 | ecoaxstk = 0 | edh = 4.76533721331545 | epot = -201.294634076843 | etot = -158.792248219357
+140500  ekin = 23.5987357146779 |  erot = 22.7273863523416 | edyn = 46.3261220670195 | ebond = 6.69953140793427 | eexcv = 0 | estk = -135.484468536597 | ehbond = -57.377638783571 | exstk = -25.1872194699867 | ecoaxstk = 0 | edh = 4.77430515512451 | epot = -206.575490227096 | etot = -160.249368160076
+140600  ekin = 19.9407236867021 |  erot = 23.0284483570015 | edyn = 42.9691720437036 | ebond = 6.47462238963295 | eexcv = 0 | estk = -135.40974050285 | ehbond = -56.9733124025735 | exstk = -25.2056125819096 | ecoaxstk = 0 | edh = 4.78307799452824 | epot = -206.330965103172 | etot = -163.361793059468
+140700  ekin = 21.7400868015504 |  erot = 20.728569149602 | edyn = 42.4686559511524 | ebond = 6.88791006850309 | eexcv = 0.0345193136911512 | estk = -136.309270054669 | ehbond = -59.1099645452221 | exstk = -23.5592438300694 | ecoaxstk = 0 | edh = 4.89186871273971 | epot = -207.164180335027 | etot = -164.695524383874
+140800  ekin = 21.6344815444445 |  erot = 21.5243953229469 | edyn = 43.1588768673914 | ebond = 6.00904214139961 | eexcv = 0 | estk = -135.601719890761 | ehbond = -56.0308076024296 | exstk = -25.792614826218 | ecoaxstk = 0 | edh = 4.84348280595536 | epot = -206.572617372054 | etot = -163.413740504663
+140900  ekin = 21.3289834623545 |  erot = 21.0765169524964 | edyn = 42.4055004148509 | ebond = 6.864133823286 | eexcv = 0 | estk = -135.684734644721 | ehbond = -57.6862573283924 | exstk = -24.4074905622652 | ecoaxstk = 0 | edh = 4.87135268408587 | epot = -206.042996028007 | etot = -163.637495613156
+141000  ekin = 21.2067283013819 |  erot = 22.9994477731913 | edyn = 44.2061760745731 | ebond = 7.89907859649453 | eexcv = 0 | estk = -138.511838901522 | ehbond = -56.6868863017255 | exstk = -25.3857049003683 | ecoaxstk = 0 | edh = 4.89458010955354 | epot = -207.790771397568 | etot = -163.584595322995
+141100  ekin = 20.3463048666195 |  erot = 23.0706621561412 | edyn = 43.4169670227608 | ebond = 7.79980320984303 | eexcv = 0 | estk = -134.846930004206 | ehbond = -59.7647006922589 | exstk = -25.7966138833173 | ecoaxstk = 0 | edh = 4.7918275319559 | epot = -207.816613837983 | etot = -164.399646815222
+141200  ekin = 20.0857516168574 |  erot = 25.3032829115123 | edyn = 45.3890345283697 | ebond = 6.49798097682053 | eexcv = 0 | estk = -139.345631404715 | ehbond = -54.1013302777812 | exstk = -25.2926926321264 | ecoaxstk = 0 | edh = 4.78306913003503 | epot = -207.458604207767 | etot = -162.069569679397
+141300  ekin = 20.4662032866112 |  erot = 22.3453879635346 | edyn = 42.8115912501458 | ebond = 5.49816568089772 | eexcv = 0 | estk = -139.163252250816 | ehbond = -57.2231724881574 | exstk = -25.1075016470207 | ecoaxstk = 0 | edh = 4.81491901030153 | epot = -211.180841694795 | etot = -168.369250444649
+141400  ekin = 21.7821102160025 |  erot = 23.3909018632483 | edyn = 45.1730120792508 | ebond = 7.03116764790937 | eexcv = 0 | estk = -137.530542572468 | ehbond = -58.1333386785822 | exstk = -25.2433534634696 | ecoaxstk = 0 | edh = 4.82871116691415 | epot = -209.047355899696 | etot = -163.874343820446
+141500  ekin = 22.671906700412 |  erot = 23.8933986380215 | edyn = 46.5653053384335 | ebond = 6.91445129018476 | eexcv = 0 | estk = -137.082276335649 | ehbond = -54.9280469795201 | exstk = -23.3928938333921 | ecoaxstk = 0 | edh = 4.81757759168465 | epot = -203.671188266692 | etot = -157.105882928258
+141600  ekin = 24.9647015258917 |  erot = 19.5436566420184 | edyn = 44.50835816791 | ebond = 7.0168846270955 | eexcv = 0 | estk = -137.710476764294 | ehbond = -55.665010431535 | exstk = -25.2671154927502 | ecoaxstk = 0 | edh = 4.80245864547783 | epot = -206.823259416006 | etot = -162.314901248096
+141700  ekin = 21.1022535508181 |  erot = 23.3746760035136 | edyn = 44.4769295543317 | ebond = 7.70628507604412 | eexcv = 0 | estk = -139.338262023248 | ehbond = -56.4422045902502 | exstk = -23.5747543381079 | ecoaxstk = 0 | edh = 4.89657632059536 | epot = -206.752359554966 | etot = -162.275430000635
+141800  ekin = 23.1434637127301 |  erot = 21.3788113261093 | edyn = 44.5222750388394 | ebond = 7.01485295755234 | eexcv = 0 | estk = -140.192898349417 | ehbond = -57.8665352473701 | exstk = -23.436882253179 | ecoaxstk = 0 | edh = 4.9176044881899 | epot = -209.563858404223 | etot = -165.041583365384
+141900  ekin = 21.3721272519692 |  erot = 22.9792761334557 | edyn = 44.3514033854248 | ebond = 7.88345736384956 | eexcv = 0 | estk = -141.615053992592 | ehbond = -54.8180781910097 | exstk = -23.3656862734541 | ecoaxstk = 0 | edh = 4.93119449945918 | epot = -206.984166593747 | etot = -162.632763208322
+142000  ekin = 25.130118976454 |  erot = 23.1532636972378 | edyn = 48.2833826736918 | ebond = 7.86757830230237 | eexcv = 0 | estk = -137.511936635552 | ehbond = -56.5049564288643 | exstk = -23.9539674204365 | ecoaxstk = 0 | edh = 4.93063959163448 | epot = -205.172642590916 | etot = -156.889259917224
+142100  ekin = 23.7253453846296 |  erot = 25.6507204048847 | edyn = 49.3760657895143 | ebond = 5.97816026604686 | eexcv = 0 | estk = -139.648093746154 | ehbond = -56.3282061993008 | exstk = -24.0861885990358 | ecoaxstk = 0 | edh = 4.9438790607177 | epot = -209.140449217726 | etot = -159.764383428212
+142200  ekin = 24.5257655097488 |  erot = 21.651608608355 | edyn = 46.1773741181039 | ebond = 6.82529780447407 | eexcv = 0 | estk = -142.094968849745 | ehbond = -54.8427680201299 | exstk = -23.2130018043992 | ecoaxstk = 0 | edh = 4.97780793023165 | epot = -208.347632939568 | etot = -162.170258821464
+142300  ekin = 22.0817954137176 |  erot = 21.6239442855821 | edyn = 43.7057396992997 | ebond = 7.36951647989387 | eexcv = 0 | estk = -139.278778941505 | ehbond = -56.2139762312883 | exstk = -23.8271986667105 | ecoaxstk = 0 | edh = 4.82457518454043 | epot = -207.125862175069 | etot = -163.420122475769
+142400  ekin = 21.7172772936655 |  erot = 23.1771592671174 | edyn = 44.8944365607829 | ebond = 5.91192588330561 | eexcv = 0 | estk = -139.503281653352 | ehbond = -57.4256393827995 | exstk = -25.9394017037547 | ecoaxstk = 0 | edh = 4.8016854766825 | epot = -212.154711379918 | etot = -167.260274819135
+142500  ekin = 21.0151661216191 |  erot = 24.596318619894 | edyn = 45.6114847415131 | ebond = 6.39495164649084 | eexcv = 0 | estk = -137.741793199668 | ehbond = -57.3595168641458 | exstk = -26.6796571711683 | ecoaxstk = 0 | edh = 4.72387025255594 | epot = -210.662145335935 | etot = -165.050660594422
+142600  ekin = 21.7089298387592 |  erot = 21.786057542139 | edyn = 43.4949873808982 | ebond = 6.96731352571993 | eexcv = 0 | estk = -138.40309083779 | ehbond = -60.5371765920325 | exstk = -22.7301015179358 | ecoaxstk = 0 | edh = 4.66029049481768 | epot = -210.042764927221 | etot = -166.547777546322
+142700  ekin = 23.0258310535485 |  erot = 23.6163459232057 | edyn = 46.6421769767542 | ebond = 7.39278909644885 | eexcv = 0 | estk = -138.230167819579 | ehbond = -56.2402644929359 | exstk = -25.4213827650862 | ecoaxstk = 0 | edh = 4.63053557408288 | epot = -207.868490407069 | etot = -161.226313430315
+142800  ekin = 20.1263756385176 |  erot = 22.2660201612262 | edyn = 42.3923957997438 | ebond = 7.86702447228273 | eexcv = 0 | estk = -138.328332424226 | ehbond = -57.5477706446201 | exstk = -25.2487508984921 | ecoaxstk = 0 | edh = 4.67636208861082 | epot = -208.581467406445 | etot = -166.189071606701
+142900  ekin = 20.1048782022307 |  erot = 24.9527901895049 | edyn = 45.0576683917356 | ebond = 6.47513425892669 | eexcv = 0 | estk = -137.674755427575 | ehbond = -55.0572094671988 | exstk = -25.923747876847 | ecoaxstk = 0 | edh = 4.79323199047173 | epot = -207.387346522222 | etot = -162.329678130487
+143000  ekin = 21.820094222064 |  erot = 22.6254756456615 | edyn = 44.4455698677255 | ebond = 6.46986059064563 | eexcv = 0 | estk = -138.369116688271 | ehbond = -57.0787849819333 | exstk = -24.1866773715582 | ecoaxstk = 0 | edh = 4.82195173262803 | epot = -208.342766718489 | etot = -163.897196850763
+143100  ekin = 20.4248215188345 |  erot = 21.0608247793003 | edyn = 41.4856462981348 | ebond = 7.28475823801279 | eexcv = 0 | estk = -139.070395319862 | ehbond = -55.9602542924196 | exstk = -25.019422904292 | ecoaxstk = 0 | edh = 4.72186312596159 | epot = -208.043451152599 | etot = -166.557804854464
+143200  ekin = 20.6336209613211 |  erot = 21.8244934157156 | edyn = 42.4581143770367 | ebond = 6.65961558636484 | eexcv = 0 | estk = -139.118112766497 | ehbond = -56.9305400255546 | exstk = -24.1435828593222 | ecoaxstk = 0 | edh = 4.79032315807426 | epot = -208.742296906934 | etot = -166.284182529898
+143300  ekin = 23.3714412080394 |  erot = 22.3727037960264 | edyn = 45.7441450040659 | ebond = 7.6961257861428 | eexcv = 0 | estk = -137.23200368831 | ehbond = -58.5168620011114 | exstk = -24.2109266367823 | ecoaxstk = 0 | edh = 4.84247951682107 | epot = -207.42118702324 | etot = -161.677042019174
+143400  ekin = 18.5854211946336 |  erot = 23.0267709978149 | edyn = 41.6121921924485 | ebond = 8.0589522680954 | eexcv = 0 | estk = -136.556367283068 | ehbond = -57.4397684017854 | exstk = -24.5113704643787 | ecoaxstk = 0 | edh = 4.81753353657756 | epot = -205.631020344559 | etot = -164.018828152111
+143500  ekin = 24.5313092258605 |  erot = 21.2933014864406 | edyn = 45.8246107123011 | ebond = 6.75291711750683 | eexcv = 0 | estk = -141.44126469814 | ehbond = -55.9675219705474 | exstk = -24.5795888568383 | ecoaxstk = 0 | edh = 4.75600173630179 | epot = -210.479456671717 | etot = -164.654845959416
+143600  ekin = 23.5791440480407 |  erot = 24.9118617596784 | edyn = 48.4910058077191 | ebond = 5.71261975562957 | eexcv = 0 | estk = -139.891118337146 | ehbond = -53.5764013340237 | exstk = -24.1753404702688 | ecoaxstk = 0 | edh = 4.71713238834874 | epot = -207.21310799746 | etot = -158.722102189741
+143700  ekin = 24.0936831105831 |  erot = 23.04391989495 | edyn = 47.1376030055331 | ebond = 5.861560032742 | eexcv = 0 | estk = -135.134709267507 | ehbond = -56.7767926910845 | exstk = -25.1030917550673 | ecoaxstk = 0 | edh = 4.68605847655344 | epot = -206.466975204363 | etot = -159.32937219883
+143800  ekin = 20.8781392774622 |  erot = 22.302010280878 | edyn = 43.1801495583402 | ebond = 7.06668044541812 | eexcv = 0 | estk = -136.066107433843 | ehbond = -55.9228822395529 | exstk = -24.3911070234045 | ecoaxstk = 0 | edh = 4.80602011916416 | epot = -204.507396132219 | etot = -161.327246573878
+143900  ekin = 22.5457798359797 |  erot = 21.3213756750484 | edyn = 43.8671555110281 | ebond = 6.63462249365556 | eexcv = 0 | estk = -133.95442822201 | ehbond = -56.8735753576157 | exstk = -25.7580636552827 | ecoaxstk = 0 | edh = 4.82823472222056 | epot = -205.123210019032 | etot = -161.256054508004
+144000  ekin = 20.8284095019282 |  erot = 23.2163579866216 | edyn = 44.0447674885498 | ebond = 8.55285638540071 | eexcv = 0 | estk = -139.049443249431 | ehbond = -55.9112687998923 | exstk = -25.1569834122957 | ecoaxstk = 0 | edh = 4.79080575061994 | epot = -206.774033325598 | etot = -162.729265837048
+144100  ekin = 23.0124858395262 |  erot = 21.088047474179 | edyn = 44.1005333137052 | ebond = 7.52561308394008 | eexcv = 0 | estk = -138.149668382732 | ehbond = -56.6214873286169 | exstk = -24.9622925625003 | ecoaxstk = 0 | edh = 4.7542776968134 | epot = -207.453557493096 | etot = -163.35302417939
+144200  ekin = 23.5793106701038 |  erot = 25.2075894256876 | edyn = 48.7869000957915 | ebond = 7.96996904858391 | eexcv = 0 | estk = -138.003260956802 | ehbond = -57.0297815275973 | exstk = -24.6944341335316 | ecoaxstk = 0 | edh = 4.83997842888952 | epot = -206.917529140457 | etot = -158.130629044666
+144300  ekin = 23.9409356507485 |  erot = 21.9930396846304 | edyn = 45.9339753353789 | ebond = 7.73757676411975 | eexcv = 0 | estk = -135.190655132669 | ehbond = -58.531745721211 | exstk = -25.3025643914873 | ecoaxstk = 0 | edh = 4.81516027438282 | epot = -206.472228206864 | etot = -160.538252871486
+144400  ekin = 23.1393725944092 |  erot = 22.6149697257118 | edyn = 45.754342320121 | ebond = 7.88831640991621 | eexcv = 0 | estk = -136.502833388196 | ehbond = -57.2278522944615 | exstk = -24.236929895595 | ecoaxstk = 0 | edh = 4.81730260783467 | epot = -205.261996560501 | etot = -159.50765424038
+144500  ekin = 25.9894140487006 |  erot = 23.541263565363 | edyn = 49.5306776140636 | ebond = 6.72696999836387 | eexcv = 0 | estk = -138.569895631923 | ehbond = -57.1487468056616 | exstk = -24.2075373267578 | ecoaxstk = 0 | edh = 4.82950653134314 | epot = -208.369703234635 | etot = -158.839025620571
+144600  ekin = 24.6831908906281 |  erot = 23.7311318380267 | edyn = 48.4143227286547 | ebond = 8.45333684221906 | eexcv = 0 | estk = -135.598646524275 | ehbond = -58.0322385445027 | exstk = -25.4134481125255 | ecoaxstk = 0 | edh = 4.87347490259319 | epot = -205.717521436491 | etot = -157.303198707836
+144700  ekin = 22.0952530508938 |  erot = 23.9399828951098 | edyn = 46.0352359460036 | ebond = 8.51953226046394 | eexcv = 0 | estk = -137.82222519082 | ehbond = -56.177470363691 | exstk = -24.3865076432099 | ecoaxstk = 0 | edh = 4.92801593090145 | epot = -204.938655006356 | etot = -158.903419060352
+144800  ekin = 20.6851636873672 |  erot = 22.7563065896203 | edyn = 43.4414702769875 | ebond = 8.31689063247006 | eexcv = 0 | estk = -137.366496228401 | ehbond = -55.3284358325554 | exstk = -25.0438061758175 | ecoaxstk = 0 | edh = 4.80662650588735 | epot = -204.615221098417 | etot = -161.173750821429
+144900  ekin = 20.98234683822 |  erot = 20.9587164844718 | edyn = 41.9410633226918 | ebond = 6.55529148161586 | eexcv = 0 | estk = -138.948062378247 | ehbond = -56.1313123756183 | exstk = -26.0562333979491 | ecoaxstk = 0 | edh = 4.76909927778585 | epot = -209.811217392413 | etot = -167.870154069721
+145000  ekin = 21.8953438491649 |  erot = 23.5669240272267 | edyn = 45.4622678763916 | ebond = 5.97684676417265 | eexcv = 0 | estk = -136.960998750855 | ehbond = -52.8587969408047 | exstk = -24.9695688300769 | ecoaxstk = 0 | edh = 4.77562594468938 | epot = -204.036891812874 | etot = -158.574623936483
+145100  ekin = 22.044794906822 |  erot = 21.0242752131989 | edyn = 43.0690701200209 | ebond = 8.00584413545764 | eexcv = 0 | estk = -136.336686539664 | ehbond = -58.9526212479846 | exstk = -24.3163274234056 | ecoaxstk = 0 | edh = 4.74047536104492 | epot = -206.859315714552 | etot = -163.790245594531
+145200  ekin = 22.5730644084765 |  erot = 20.2927684332884 | edyn = 42.8658328417649 | ebond = 7.28247004957715 | eexcv = 0 | estk = -136.924925309077 | ehbond = -56.5544147868788 | exstk = -25.2930320432251 | ecoaxstk = 0 | edh = 4.81563514272027 | epot = -206.674266946884 | etot = -163.808434105119
+145300  ekin = 20.4349365416206 |  erot = 17.9406249876717 | edyn = 38.3755615292924 | ebond = 6.62537542000569 | eexcv = 0 | estk = -138.335251557157 | ehbond = -55.3303276350613 | exstk = -23.6138170448351 | ecoaxstk = 0 | edh = 4.90623888673214 | epot = -205.747781930316 | etot = -167.372220401024
+145400  ekin = 20.9600924679355 |  erot = 19.318982545226 | edyn = 40.2790750131615 | ebond = 6.84253130975354 | eexcv = 0 | estk = -135.469773112311 | ehbond = -56.0889734040968 | exstk = -24.9140086573121 | ecoaxstk = 0 | edh = 4.88279280457196 | epot = -204.747431059394 | etot = -164.468356046233
+145500  ekin = 22.8893764463738 |  erot = 21.6202958977495 | edyn = 44.5096723441233 | ebond = 7.03997747273292 | eexcv = 0 | estk = -135.411944279402 | ehbond = -59.2109786475173 | exstk = -24.2183798323563 | ecoaxstk = 0 | edh = 4.8639505924273 | epot = -206.937374694116 | etot = -162.427702349992
+145600  ekin = 19.767781010537 |  erot = 21.3065407736817 | edyn = 41.0743217842187 | ebond = 7.05086850883233 | eexcv = 0 | estk = -135.949886635587 | ehbond = -59.8697197492698 | exstk = -24.7601228499731 | ecoaxstk = 0 | edh = 4.88498441565446 | epot = -208.643876310343 | etot = -167.569554526125
+145700  ekin = 23.8250733026788 |  erot = 22.2760328302253 | edyn = 46.1011061329041 | ebond = 6.7305306522299 | eexcv = 0 | estk = -137.591020345486 | ehbond = -61.2419845445528 | exstk = -23.7794683738119 | ecoaxstk = 0 | edh = 4.83328856057405 | epot = -211.048654051047 | etot = -164.947547918142
+145800  ekin = 20.6087350473948 |  erot = 24.0246427205959 | edyn = 44.6333777679907 | ebond = 6.67191187325624 | eexcv = 0 | estk = -138.219678071283 | ehbond = -55.2524715367961 | exstk = -24.5590508560721 | ecoaxstk = 0 | edh = 4.77189114751715 | epot = -206.587397443378 | etot = -161.954019675387
+145900  ekin = 21.1098530487516 |  erot = 23.4668067532466 | edyn = 44.5766598019983 | ebond = 5.79309519572207 | eexcv = 0 | estk = -135.939014707941 | ehbond = -56.4068207731886 | exstk = -25.833418066797 | ecoaxstk = 0 | edh = 4.73653906263552 | epot = -207.649619289569 | etot = -163.07295948757
+146000  ekin = 23.8043793160397 |  erot = 23.0188622402677 | edyn = 46.8232415563074 | ebond = 5.29901282551705 | eexcv = 0 | estk = -137.38208053041 | ehbond = -56.2961300493506 | exstk = -23.4472979902968 | ecoaxstk = 0 | edh = 4.76035239018978 | epot = -207.066143354351 | etot = -160.242901798043
+146100  ekin = 21.8270441729463 |  erot = 22.1030304593747 | edyn = 43.930074632321 | ebond = 5.63162883844106 | eexcv = 0 | estk = -139.012108012983 | ehbond = -55.9022835885889 | exstk = -25.2440001550449 | ecoaxstk = 0 | edh = 4.78803555279526 | epot = -209.738727365381 | etot = -165.80865273306
+146200  ekin = 22.9571429151271 |  erot = 19.8951879036473 | edyn = 42.8523308187743 | ebond = 6.29530615660622 | eexcv = 0 | estk = -137.395443936451 | ehbond = -58.1699948796395 | exstk = -24.803349920874 | ecoaxstk = 0 | edh = 4.78444429040276 | epot = -209.289038289955 | etot = -166.436707471181
+146300  ekin = 22.6198654399892 |  erot = 21.47280333262 | edyn = 44.0926687726092 | ebond = 8.43860653904071 | eexcv = 0 | estk = -139.88779381546 | ehbond = -56.1676302858595 | exstk = -24.7280901352099 | ecoaxstk = 0 | edh = 4.71720557848698 | epot = -207.627702119002 | etot = -163.535033346393
+146400  ekin = 22.6569537073085 |  erot = 25.9011147712708 | edyn = 48.5580684785793 | ebond = 7.18379371369861 | eexcv = 0 | estk = -138.702078470354 | ehbond = -58.9379318935941 | exstk = -24.708842545779 | ecoaxstk = 0 | edh = 4.70875464989486 | epot = -210.456304546133 | etot = -161.898236067554
+146500  ekin = 23.2395347837099 |  erot = 22.5027800912714 | edyn = 45.7423148749812 | ebond = 7.72587017355861 | eexcv = 0 | estk = -137.291799806877 | ehbond = -56.0204684823835 | exstk = -24.8302328731649 | ecoaxstk = 0 | edh = 4.77394261570798 | epot = -205.642688373158 | etot = -159.900373498177
+146600  ekin = 23.691093347114 |  erot = 24.5500720100238 | edyn = 48.2411653571378 | ebond = 6.83703275116424 | eexcv = 0 | estk = -137.29027379975 | ehbond = -57.9578351558893 | exstk = -23.7270773972162 | ecoaxstk = 0 | edh = 4.79523881248024 | epot = -207.342914789211 | etot = -159.101749432074
+146700  ekin = 21.6879260688241 |  erot = 21.5275741482406 | edyn = 43.2155002170647 | ebond = 7.7747923852206 | eexcv = 0 | estk = -136.902005955484 | ehbond = -57.6958156501346 | exstk = -24.231089419431 | ecoaxstk = 0 | edh = 4.80957282757259 | epot = -206.244545812256 | etot = -163.029045595191
+146800  ekin = 21.1583357243378 |  erot = 20.5231404452238 | edyn = 41.6814761695616 | ebond = 8.59876743314177 | eexcv = 0 | estk = -137.173448016193 | ehbond = -56.8555163146859 | exstk = -23.9308639909479 | ecoaxstk = 0 | edh = 4.77032590351633 | epot = -204.590734985169 | etot = -162.909258815607
+146900  ekin = 22.5600468256809 |  erot = 22.6541950427764 | edyn = 45.2142418684573 | ebond = 7.38347370920925 | eexcv = 0 | estk = -139.294791900088 | ehbond = -54.210197411999 | exstk = -25.2962568321142 | ecoaxstk = 0 | edh = 4.79637998959458 | epot = -206.621392445397 | etot = -161.40715057694
+147000  ekin = 24.9839778919042 |  erot = 21.6881602708149 | edyn = 46.6721381627191 | ebond = 7.72847989492329 | eexcv = 0 | estk = -140.298832713204 | ehbond = -59.8677988330345 | exstk = -22.5397524697661 | ecoaxstk = 0 | edh = 4.8316802655829 | epot = -210.146223855498 | etot = -163.474085692779
+147100  ekin = 25.1956896656363 |  erot = 22.1941336704739 | edyn = 47.3898233361102 | ebond = 6.55498963528952 | eexcv = 0 | estk = -139.574238524605 | ehbond = -56.0220718692651 | exstk = -25.4415186311009 | ecoaxstk = 0 | edh = 4.89267685530178 | epot = -209.59016253438 | etot = -162.20033919827
+147200  ekin = 24.2339929592891 |  erot = 21.871485353051 | edyn = 46.1054783123401 | ebond = 6.07130031257723 | eexcv = 0 | estk = -134.881284865395 | ehbond = -58.1857454152621 | exstk = -24.8383697529234 | ecoaxstk = 0 | edh = 4.84421209312509 | epot = -206.989887627878 | etot = -160.884409315538
+147300  ekin = 26.6704906588054 |  erot = 22.1585220857241 | edyn = 48.8290127445295 | ebond = 6.32000992896149 | eexcv = 0 | estk = -141.938886630961 | ehbond = -57.2975050840399 | exstk = -22.8292115046171 | ecoaxstk = 0 | edh = 4.8961404697348 | epot = -210.849452820921 | etot = -162.020440076392
+147400  ekin = 20.4401879200073 |  erot = 21.8561944190146 | edyn = 42.2963823390219 | ebond = 6.68710307465918 | eexcv = 0 | estk = -132.256502295354 | ehbond = -56.1951974248856 | exstk = -23.1245208747253 | ecoaxstk = 0 | edh = 4.91687518801901 | epot = -199.972242332287 | etot = -157.675859993265
+147500  ekin = 22.508579335132 |  erot = 21.8095685534738 | edyn = 44.3181478886058 | ebond = 6.42916644144811 | eexcv = 0 | estk = -133.184176280078 | ehbond = -56.6821932961348 | exstk = -26.1843722059672 | ecoaxstk = 0 | edh = 4.84336550201 | epot = -204.778209838722 | etot = -160.460061950116
+147600  ekin = 22.1726082182369 |  erot = 25.342235579027 | edyn = 47.5148437972639 | ebond = 4.8469867662288 | eexcv = 0 | estk = -135.846786973188 | ehbond = -57.4341714903107 | exstk = -24.3670854431234 | ecoaxstk = 0 | edh = 4.88516110537797 | epot = -207.915896035016 | etot = -160.401052237752
+147700  ekin = 23.5315379127034 |  erot = 24.1510498852273 | edyn = 47.6825877979307 | ebond = 6.52655769581747 | eexcv = 0 | estk = -137.929830805191 | ehbond = -54.1687756872259 | exstk = -24.660272937572 | ecoaxstk = 0 | edh = 4.98833474169193 | epot = -205.24398699248 | etot = -157.561399194549
+147800  ekin = 26.0111712407743 |  erot = 23.7275252688233 | edyn = 49.7386965095976 | ebond = 7.88100537622774 | eexcv = 0 | estk = -137.327426918193 | ehbond = -54.1729433176608 | exstk = -25.7358288739378 | ecoaxstk = 0 | edh = 5.00115428928726 | epot = -204.354039444277 | etot = -154.615342934679
+147900  ekin = 21.6410660365 |  erot = 22.1975246901628 | edyn = 43.8385907266628 | ebond = 6.69706412314935 | eexcv = 0 | estk = -140.90621348742 | ehbond = -52.9731236970045 | exstk = -23.9321890497136 | ecoaxstk = 0 | edh = 5.07281654591497 | epot = -206.041645565073 | etot = -162.203054838411
+148000  ekin = 21.0169925292922 |  erot = 20.1677518391505 | edyn = 41.1847443684427 | ebond = 6.64974949808827 | eexcv = 0.0164509588445375 | estk = -136.499811435477 | ehbond = -55.5700025218447 | exstk = -24.4957729672696 | ecoaxstk = 0 | edh = 5.07677897764193 | epot = -204.822607490016 | etot = -163.637863121574
+148100  ekin = 21.5062765549011 |  erot = 21.3660742561499 | edyn = 42.872350811051 | ebond = 7.61467505752552 | eexcv = 0 | estk = -137.557532851498 | ehbond = -57.1480465262102 | exstk = -24.062469202023 | ecoaxstk = 0 | edh = 5.0394145117243 | epot = -206.113959010481 | etot = -163.24160819943
+148200  ekin = 19.5115462260646 |  erot = 23.097532228709 | edyn = 42.6090784547736 | ebond = 7.96195511196086 | eexcv = 0 | estk = -139.502702532039 | ehbond = -51.6543946472694 | exstk = -24.7970486347037 | ecoaxstk = 0 | edh = 5.07433963524071 | epot = -202.917851066811 | etot = -160.308772612037
+148300  ekin = 22.8596090817561 |  erot = 22.864106385853 | edyn = 45.7237154676091 | ebond = 5.90924210517523 | eexcv = 0 | estk = -138.401884704381 | ehbond = -55.3181744074385 | exstk = -24.5283457826346 | ecoaxstk = 0 | edh = 5.01427291124645 | epot = -207.324889878033 | etot = -161.601174410424
+148400  ekin = 24.8627003846548 |  erot = 22.2047176995842 | edyn = 47.067418084239 | ebond = 5.49290543656557 | eexcv = 0 | estk = -140.746132568504 | ehbond = -56.7599577484725 | exstk = -23.0726477030577 | ecoaxstk = 0 | edh = 4.93125116494189 | epot = -210.154581418526 | etot = -163.087163334287
+148500  ekin = 21.9196630797497 |  erot = 22.8125148229371 | edyn = 44.7321779026868 | ebond = 6.89477863485514 | eexcv = 0 | estk = -137.893620655138 | ehbond = -58.8904366945606 | exstk = -24.4826093548927 | ecoaxstk = 0 | edh = 4.8946637934878 | epot = -209.477224276248 | etot = -164.745046373562
+148600  ekin = 22.0710692443656 |  erot = 20.7672842685484 | edyn = 42.838353512914 | ebond = 6.16766723929871 | eexcv = 0 | estk = -140.377276224473 | ehbond = -55.6467865105692 | exstk = -23.3136837102151 | ecoaxstk = 0 | edh = 4.91469296718349 | epot = -208.255386238775 | etot = -165.417032725861
+148700  ekin = 22.5208904582081 |  erot = 20.3509873198159 | edyn = 42.871877778024 | ebond = 7.4518001339916 | eexcv = 0 | estk = -137.742397803358 | ehbond = -56.2414735901175 | exstk = -24.2186931527723 | ecoaxstk = 0 | edh = 4.84813850289932 | epot = -205.902625909357 | etot = -163.030748131333
+148800  ekin = 24.5782963056193 |  erot = 23.1200576787142 | edyn = 47.6983539843336 | ebond = 7.1112653562125 | eexcv = 0 | estk = -138.336509381637 | ehbond = -56.6776694305948 | exstk = -25.1548347613414 | ecoaxstk = 0 | edh = 4.80861936850958 | epot = -208.249128848851 | etot = -160.550774864518
+148900  ekin = 21.496212246568 |  erot = 22.5941868253925 | edyn = 44.0903990719605 | ebond = 7.89021580639745 | eexcv = 0 | estk = -136.102970359043 | ehbond = -54.2994889043645 | exstk = -24.5305155578637 | ecoaxstk = 0 | edh = 4.84614623368717 | epot = -202.196612781187 | etot = -158.106213709226
+149000  ekin = 22.0514946110045 |  erot = 22.1297594161864 | edyn = 44.1812540271909 | ebond = 7.57612767904826 | eexcv = 0 | estk = -138.869040233292 | ehbond = -56.7198621604071 | exstk = -24.4530535011933 | ecoaxstk = 0 | edh = 4.87689938919502 | epot = -207.588928826649 | etot = -163.407674799459
+149100  ekin = 19.6184648809377 |  erot = 24.7289546543653 | edyn = 44.3474195353031 | ebond = 7.25236385066328 | eexcv = 0 | estk = -138.164692527725 | ehbond = -56.9787699807815 | exstk = -25.1380616843682 | ecoaxstk = 0 | edh = 4.75768455975179 | epot = -208.271475782459 | etot = -163.924056247156
+149200  ekin = 20.9325632641556 |  erot = 18.4334878200684 | edyn = 39.3660510842239 | ebond = 9.6122456694263 | eexcv = 0 | estk = -137.767063840024 | ehbond = -55.4762691635169 | exstk = -24.3958350731548 | ecoaxstk = 0 | edh = 4.78338461303623 | epot = -203.243537794233 | etot = -163.877486710009
+149300  ekin = 21.8343786622245 |  erot = 23.7059686342108 | edyn = 45.5403472964353 | ebond = 8.72713918094347 | eexcv = 0 | estk = -140.60394005642 | ehbond = -54.6061083017024 | exstk = -24.5358659162952 | ecoaxstk = 0 | edh = 4.82597005557447 | epot = -206.192805037899 | etot = -160.652457741464
+149400  ekin = 24.7270870399183 |  erot = 25.8912893151811 | edyn = 50.6183763550995 | ebond = 8.00923747266466 | eexcv = 0 | estk = -137.384697246718 | ehbond = -52.6544107836753 | exstk = -25.1209282218034 | ecoaxstk = 0 | edh = 4.81536032231604 | epot = -202.335438457216 | etot = -151.717062102117
+149500  ekin = 20.315757786003 |  erot = 22.7961545156059 | edyn = 43.111912301609 | ebond = 7.16643430925383 | eexcv = 0 | estk = -132.595997039051 | ehbond = -53.9167093771317 | exstk = -26.3546224277498 | ecoaxstk = 0 | edh = 4.78378251927788 | epot = -200.917112015401 | etot = -157.805199713792
+149600  ekin = 22.2669148632755 |  erot = 22.2379575997324 | edyn = 44.5048724630079 | ebond = 6.6995861139075 | eexcv = 0 | estk = -136.46244600854 | ehbond = -55.2211770202064 | exstk = -23.5962286600997 | ecoaxstk = 0 | edh = 4.83416900313124 | epot = -203.746096571808 | etot = -159.2412241088
+149700  ekin = 22.8443480037383 |  erot = 24.1014273992205 | edyn = 46.9457754029587 | ebond = 7.33811090420068 | eexcv = 0.0198717996422179 | estk = -133.86082186176 | ehbond = -58.5402432219258 | exstk = -24.2204513321348 | ecoaxstk = 0 | edh = 4.8535410558859 | epot = -204.409992656092 | etot = -157.464217253133
+149800  ekin = 23.0458621025406 |  erot = 21.5378723606198 | edyn = 44.5837344631604 | ebond = 5.57667528833081 | eexcv = 0 | estk = -135.811646924059 | ehbond = -57.7270289817186 | exstk = -24.8185556812863 | ecoaxstk = 0 | edh = 4.79180956830743 | epot = -207.988746730426 | etot = -163.405012267266
+149900  ekin = 22.2665455477028 |  erot = 23.581499975499 | edyn = 45.8480455232018 | ebond = 7.46139165195686 | eexcv = 0 | estk = -136.255657447059 | ehbond = -54.0882950243028 | exstk = -26.1331728447426 | ecoaxstk = 0 | edh = 4.82038662293639 | epot = -204.195347041211 | etot = -158.347301518009
+150000  ekin = 23.4748043428307 |  erot = 24.3806371676638 | edyn = 47.8554415104945 | ebond = 6.623301786203 | eexcv = 0.00393770503064515 | estk = -136.673188297967 | ehbond = -55.9752380302048 | exstk = -24.5432106578501 | ecoaxstk = 0 | edh = 4.86525197325662 | epot = -205.699145521531 | etot = -157.843704011037
+150100  ekin = 24.8819592833149 |  erot = 24.0309213318033 | edyn = 48.9128806151182 | ebond = 8.23640366459916 | eexcv = 0 | estk = -135.192554146109 | ehbond = -56.3917919222661 | exstk = -24.6632811989162 | ecoaxstk = 0 | edh = 4.77146776251508 | epot = -203.239755840177 | etot = -154.326875225059
+150200  ekin = 22.139932259491 |  erot = 21.0883704679834 | edyn = 43.2283027274745 | ebond = 6.62649963214229 | eexcv = 0.00995150182687128 | estk = -137.258893996845 | ehbond = -51.726315261731 | exstk = -26.1058974042571 | ecoaxstk = 0 | edh = 4.7758610460165 | epot = -203.678794482848 | etot = -160.450491755373
+150300  ekin = 21.4335250865142 |  erot = 23.4639807624491 | edyn = 44.8975058489634 | ebond = 7.4997267099525 | eexcv = 0 | estk = -136.179235326436 | ehbond = -56.1377628101098 | exstk = -26.1112942996258 | ecoaxstk = 0 | edh = 4.84833754841113 | epot = -206.080228177808 | etot = -161.182722328845
+150400  ekin = 23.8794563601534 |  erot = 21.0071121264487 | edyn = 44.8865684866021 | ebond = 5.82039368264749 | eexcv = 0 | estk = -136.900950341601 | ehbond = -58.2461104621144 | exstk = -24.7586161890093 | ecoaxstk = 0 | edh = 4.85595368406776 | epot = -209.22932962601 | etot = -164.342761139408
+150500  ekin = 20.2178443020856 |  erot = 20.9321597652809 | edyn = 41.1500040673664 | ebond = 6.12312269977678 | eexcv = 0 | estk = -135.710752317376 | ehbond = -56.06614723573 | exstk = -24.1861345486548 | ecoaxstk = 0 | edh = 4.88893554733144 | epot = -204.950975854652 | etot = -163.800971787286
+150600  ekin = 22.0201118308 |  erot = 20.9729217298189 | edyn = 42.9930335606189 | ebond = 6.66498632601674 | eexcv = 0 | estk = -138.566687653312 | ehbond = -54.6323831176667 | exstk = -25.1886546976035 | ecoaxstk = 0 | edh = 4.85036506565294 | epot = -206.872374076913 | etot = -163.879340516294
+150700  ekin = 21.8331311587501 |  erot = 22.815144894765 | edyn = 44.6482760535151 | ebond = 8.12832455584534 | eexcv = 0 | estk = -135.263960381683 | ehbond = -55.148544264932 | exstk = -24.7946398580352 | ecoaxstk = 0 | edh = 4.83858028930961 | epot = -202.240239659495 | etot = -157.59196360598
+150800  ekin = 22.0163590223557 |  erot = 20.9338758525425 | edyn = 42.9502348748982 | ebond = 7.36661779177693 | eexcv = 0 | estk = -136.590352469999 | ehbond = -57.4503464428888 | exstk = -23.1834821083321 | ecoaxstk = 0 | edh = 4.84609272951709 | epot = -205.011470499926 | etot = -162.061235625028
+150900  ekin = 21.7818293241881 |  erot = 23.6073902822865 | edyn = 45.3892196064746 | ebond = 5.91056956036916 | eexcv = 0 | estk = -137.188556086124 | ehbond = -61.4716378973663 | exstk = -22.8008702147588 | ecoaxstk = 0 | edh = 4.79291886076032 | epot = -210.75757577712 | etot = -165.368356170645
+151000  ekin = 21.8149581404794 |  erot = 21.6648787152629 | edyn = 43.4798368557423 | ebond = 6.62888480906267 | eexcv = 0 | estk = -137.171529731248 | ehbond = -58.1250342064656 | exstk = -23.8487523130554 | ecoaxstk = 0 | edh = 4.7635668447336 | epot = -207.752864596973 | etot = -164.273027741231
+151100  ekin = 21.537676846218 |  erot = 22.941853497273 | edyn = 44.479530343491 | ebond = 6.46197550825186 | eexcv = 0 | estk = -137.427374682509 | ehbond = -54.8277558886726 | exstk = -25.035362076128 | ecoaxstk = 0 | edh = 4.8058476237411 | epot = -206.022669515317 | etot = -161.543139171826
+151200  ekin = 21.2482208088713 |  erot = 19.7070122193785 | edyn = 40.9552330282499 | ebond = 4.67346508739035 | eexcv = 0 | estk = -136.062480361732 | ehbond = -56.7976546125442 | exstk = -23.7953043958028 | ecoaxstk = 0 | edh = 4.78366887798037 | epot = -207.198305404709 | etot = -166.243072376459
+151300  ekin = 21.7592142473427 |  erot = 21.9838208037871 | edyn = 43.7430350511298 | ebond = 6.9856333747043 | eexcv = 0 | estk = -136.315846090246 | ehbond = -59.7164343343318 | exstk = -24.8016154014717 | ecoaxstk = 0 | edh = 4.76130354033682 | epot = -209.086958911009 | etot = -165.343923859879
+151400  ekin = 21.8040109933076 |  erot = 20.449862884156 | edyn = 42.2538738774637 | ebond = 6.71920790882202 | eexcv = 0 | estk = -136.426492169148 | ehbond = -56.7256010528599 | exstk = -24.9203176783867 | ecoaxstk = 0 | edh = 4.76318239133515 | epot = -206.590020600237 | etot = -164.336146722774
+151500  ekin = 23.7808969040854 |  erot = 20.7845609828042 | edyn = 44.5654578868896 | ebond = 6.54995497994196 | eexcv = 0 | estk = -137.128363476628 | ehbond = -55.4026119737922 | exstk = -24.0408998507636 | ecoaxstk = 0 | edh = 4.7793968531071 | epot = -205.242523468135 | etot = -160.677065581245
+151600  ekin = 22.7489162868887 |  erot = 20.9223065782719 | edyn = 43.6712228651606 | ebond = 7.81993875710634 | eexcv = 0 | estk = -134.124436876879 | ehbond = -58.9290641156734 | exstk = -24.0203331551436 | ecoaxstk = 0 | edh = 4.80834365160384 | epot = -204.445551738985 | etot = -160.774328873825
+151700  ekin = 21.8586806934359 |  erot = 22.9717230324148 | edyn = 44.8304037258508 | ebond = 6.26565605434639 | eexcv = 0 | estk = -136.806300198531 | ehbond = -56.233336591763 | exstk = -25.9336072646654 | ecoaxstk = 0 | edh = 4.76767344640961 | epot = -207.939914554203 | etot = -163.109510828352
+151800  ekin = 22.5908749662531 |  erot = 21.9069292991547 | edyn = 44.4978042654078 | ebond = 6.13677507755932 | eexcv = 0 | estk = -135.484702560261 | ehbond = -56.2759098142279 | exstk = -25.3028803563892 | ecoaxstk = 0 | edh = 4.8513439375905 | epot = -206.075373715728 | etot = -161.57756945032
+151900  ekin = 23.1365659567108 |  erot = 20.0358986417388 | edyn = 43.1724645984496 | ebond = 5.8807486076483 | eexcv = 0 | estk = -139.564997637367 | ehbond = -57.612337675264 | exstk = -23.5169093426708 | ecoaxstk = 0 | edh = 4.98089424606633 | epot = -209.832601801587 | etot = -166.660137203138
+152000  ekin = 21.6062224345945 |  erot = 20.7443656153893 | edyn = 42.3505880499837 | ebond = 6.0149293591241 | eexcv = 0 | estk = -138.83947700651 | ehbond = -59.1454906167064 | exstk = -23.3980042959446 | ecoaxstk = 0 | edh = 4.92963452375176 | epot = -210.438408036285 | etot = -168.087819986301
+152100  ekin = 21.7747484602623 |  erot = 22.3539701557054 | edyn = 44.1287186159677 | ebond = 6.88340520310168 | eexcv = 0 | estk = -141.317760466873 | ehbond = -58.4781488595679 | exstk = -22.6374560464316 | ecoaxstk = 0 | edh = 4.96282448335737 | epot = -210.587135686413 | etot = -166.458417070446
+152200  ekin = 21.4229912022042 |  erot = 21.6615472115729 | edyn = 43.0845384137771 | ebond = 7.15311135626891 | eexcv = 0 | estk = -140.311998631303 | ehbond = -57.0676072511895 | exstk = -23.586971906629 | ecoaxstk = 0 | edh = 4.97063454512275 | epot = -208.84283188773 | etot = -165.758293473953
+152300  ekin = 21.6722893257919 |  erot = 20.9420181087885 | edyn = 42.6143074345804 | ebond = 7.13346488490168 | eexcv = 0 | estk = -137.722432112704 | ehbond = -56.7527702139957 | exstk = -24.3364220271921 | ecoaxstk = 0 | edh = 4.91865044174688 | epot = -206.759509027243 | etot = -164.145201592663
+152400  ekin = 20.9173503945261 |  erot = 22.4984121110827 | edyn = 43.4157625056088 | ebond = 7.82618983397293 | eexcv = 0 | estk = -137.292401781669 | ehbond = -58.2339310261414 | exstk = -24.2333693644428 | ecoaxstk = 0 | edh = 4.99819030611571 | epot = -206.935322032165 | etot = -163.519559526556
+152500  ekin = 23.3709028996289 |  erot = 22.2224562622326 | edyn = 45.5933591618615 | ebond = 9.0152463130226 | eexcv = 0 | estk = -135.767455118756 | ehbond = -60.2828651534655 | exstk = -24.1991791601217 | ecoaxstk = 0 | edh = 4.98711729833541 | epot = -206.247135820985 | etot = -160.653776659124
+152600  ekin = 21.0249956609641 |  erot = 20.9465651886965 | edyn = 41.9715608496606 | ebond = 6.57922563266334 | eexcv = 0 | estk = -136.808979084366 | ehbond = -55.3329582097786 | exstk = -22.6744168273593 | ecoaxstk = 0 | edh = 4.93414095424722 | epot = -203.302987534594 | etot = -161.331426684933
+152700  ekin = 22.1649928542346 |  erot = 21.9566027865224 | edyn = 44.121595640757 | ebond = 8.63251695092114 | eexcv = 0 | estk = -136.943058889709 | ehbond = -53.9929123297121 | exstk = -23.3557260100645 | ecoaxstk = 0 | edh = 4.96910383846628 | epot = -200.690076440098 | etot = -156.568480799341
+152800  ekin = 23.8475611429155 |  erot = 20.0801493701405 | edyn = 43.9277105130561 | ebond = 6.75585103834292 | eexcv = 0 | estk = -139.202977397697 | ehbond = -55.4431217486377 | exstk = -23.7265660373899 | ecoaxstk = 0 | edh = 4.93358398264166 | epot = -206.68323016274 | etot = -162.755519649684
+152900  ekin = 24.1216907607555 |  erot = 23.0112391724304 | edyn = 47.132929933186 | ebond = 6.74260969287835 | eexcv = 0 | estk = -136.714092906742 | ehbond = -53.9348396202012 | exstk = -24.1555840228408 | ecoaxstk = 0 | edh = 4.93083430854391 | epot = -203.131072548362 | etot = -155.998142615176
+153000  ekin = 24.2546529245171 |  erot = 21.7951068393992 | edyn = 46.0497597639163 | ebond = 5.90516841930377 | eexcv = 0 | estk = -137.711599960783 | ehbond = -56.2749468408732 | exstk = -25.792219986065 | ecoaxstk = 0 | edh = 4.85278234711372 | epot = -209.020816021304 | etot = -162.971056257387
+153100  ekin = 24.8437285257404 |  erot = 21.7027232783321 | edyn = 46.5464518040725 | ebond = 6.26474558702294 | eexcv = 0 | estk = -135.036206132809 | ehbond = -56.748410167226 | exstk = -22.6085496170332 | ecoaxstk = 0 | edh = 4.78363897973421 | epot = -203.344781350311 | etot = -156.798329546239
+153200  ekin = 22.8626516128042 |  erot = 20.2635772314091 | edyn = 43.1262288442134 | ebond = 6.33475229624782 | eexcv = 0 | estk = -137.657318526681 | ehbond = -54.5208972882364 | exstk = -24.3270590172025 | ecoaxstk = 0 | edh = 4.84586084429455 | epot = -205.324661691578 | etot = -162.198432847365
+153300  ekin = 22.9894097643154 |  erot = 21.6031200580781 | edyn = 44.5925298223935 | ebond = 6.32461042638782 | eexcv = 0 | estk = -134.955485710109 | ehbond = -57.7600458952699 | exstk = -24.3562380763611 | ecoaxstk = 0 | edh = 4.8499930236456 | epot = -205.897166231707 | etot = -161.304636409313
+153400  ekin = 22.0748855075433 |  erot = 21.6416913688215 | edyn = 43.7165768763648 | ebond = 7.68252154279823 | eexcv = 0 | estk = -136.370624412468 | ehbond = -56.802733102131 | exstk = -25.2214734648502 | ecoaxstk = 0 | edh = 4.84178171347027 | epot = -205.870527723181 | etot = -162.153950846816
+153500  ekin = 24.4248995368884 |  erot = 21.9836153138211 | edyn = 46.4085148507094 | ebond = 8.36864630996998 | eexcv = 0 | estk = -137.834475671362 | ehbond = -55.1626239199518 | exstk = -23.22379914186 | ecoaxstk = 0 | edh = 4.88225944235963 | epot = -202.969992980845 | etot = -156.561478130135
+153600  ekin = 20.5578492537755 |  erot = 26.1677969994147 | edyn = 46.7256462531902 | ebond = 7.93933919742249 | eexcv = 0 | estk = -134.740777147078 | ehbond = -59.0940854497297 | exstk = -24.5302557868149 | ecoaxstk = 0 | edh = 4.83768292256871 | epot = -205.588096263632 | etot = -158.862450010442
+153700  ekin = 21.7457588292389 |  erot = 22.5581452906701 | edyn = 44.303904119909 | ebond = 6.37157807017145 | eexcv = 0 | estk = -137.404944573864 | ehbond = -56.3085392195113 | exstk = -23.9275150981741 | ecoaxstk = 0 | edh = 4.83500792480451 | epot = -206.434412896573 | etot = -162.130508776664
+153800  ekin = 18.8081585418874 |  erot = 20.8374173813338 | edyn = 39.6455759232213 | ebond = 9.25760597542842 | eexcv = 0 | estk = -138.6416330725 | ehbond = -55.1862928168115 | exstk = -24.7231171193613 | ecoaxstk = 0 | edh = 4.81371750879126 | epot = -204.479719524454 | etot = -164.834143601232
+153900  ekin = 20.9731575585278 |  erot = 19.8743595429361 | edyn = 40.8475171014639 | ebond = 7.97207687072818 | eexcv = 0 | estk = -137.926347522385 | ehbond = -56.7644069888645 | exstk = -24.8585569627919 | ecoaxstk = 0 | edh = 4.88363698401437 | epot = -206.693597619299 | etot = -165.846080517835
+154000  ekin = 22.7800607711933 |  erot = 20.4689126637697 | edyn = 43.2489734349631 | ebond = 6.74247967839909 | eexcv = 0.00082252853577736 | estk = -138.305585241458 | ehbond = -57.3545982311256 | exstk = -22.8091932349797 | ecoaxstk = 0 | edh = 4.87185649530817 | epot = -206.854218005321 | etot = -163.605244570358
+154100  ekin = 19.4713472767305 |  erot = 23.5736864205499 | edyn = 43.0450336972804 | ebond = 7.91485083831841 | eexcv = 0 | estk = -139.982811190564 | ehbond = -55.7348479484171 | exstk = -24.3237223840932 | ecoaxstk = 0 | edh = 4.86378911332848 | epot = -207.262741571428 | etot = -164.217707874147
+154200  ekin = 22.2376569216021 |  erot = 21.6686393843937 | edyn = 43.9062963059958 | ebond = 8.97110762670431 | eexcv = 0 | estk = -138.353496826361 | ehbond = -54.9713902610345 | exstk = -23.7790812546244 | ecoaxstk = 0 | edh = 4.84537443189586 | epot = -203.287486283419 | etot = -159.381189977424
+154300  ekin = 21.6558218696255 |  erot = 23.2882525431097 | edyn = 44.9440744127352 | ebond = 7.52069539171727 | eexcv = 0 | estk = -138.846689448031 | ehbond = -56.9071374215837 | exstk = -23.0026288328511 | ecoaxstk = 0 | edh = 4.96419104570115 | epot = -206.271569265047 | etot = -161.327494852312
+154400  ekin = 22.8557093401156 |  erot = 20.3038319562524 | edyn = 43.159541296368 | ebond = 6.8063316929057 | eexcv = 0 | estk = -138.005646468685 | ehbond = -56.8267391669742 | exstk = -23.1726456957904 | ecoaxstk = 0 | edh = 4.99136913773213 | epot = -206.207330500812 | etot = -163.047789204444
+154500  ekin = 20.6293674403269 |  erot = 18.8746713891299 | edyn = 39.5040388294568 | ebond = 7.4716402161445 | eexcv = 0 | estk = -139.861622498543 | ehbond = -55.5869126042439 | exstk = -24.1151359379144 | ecoaxstk = 0 | edh = 4.89397459939646 | epot = -207.19805622516 | etot = -167.694017395703
+154600  ekin = 19.9699695130219 |  erot = 17.5056269041588 | edyn = 37.4755964171807 | ebond = 6.72025379384579 | eexcv = 0 | estk = -137.157974581322 | ehbond = -57.6594201160353 | exstk = -24.3369250493063 | ecoaxstk = 0 | edh = 4.78507836597132 | epot = -207.648987586846 | etot = -170.173391169665
+154700  ekin = 22.2204107629399 |  erot = 20.6156550157388 | edyn = 42.8360657786787 | ebond = 6.04676418895585 | eexcv = 0 | estk = -140.767113195419 | ehbond = -57.0264617346195 | exstk = -23.0841935242425 | ecoaxstk = 0 | edh = 4.78079987856248 | epot = -210.050204386763 | etot = -167.214138608085
+154800  ekin = 23.054593400407 |  erot = 20.0129756595364 | edyn = 43.0675690599434 | ebond = 7.76639594879333 | eexcv = 0 | estk = -136.773657894222 | ehbond = -58.0685137370528 | exstk = -24.227912027381 | ecoaxstk = 0 | edh = 4.82218747096862 | epot = -206.481500238894 | etot = -163.41393117895
+154900  ekin = 21.3031420652153 |  erot = 20.9067169462029 | edyn = 42.2098590114182 | ebond = 8.01792911948856 | eexcv = 0 | estk = -136.835210436147 | ehbond = -56.1669681212935 | exstk = -25.1428084079968 | ecoaxstk = 0 | edh = 4.83075272339213 | epot = -205.296305122557 | etot = -163.086446111139
+155000  ekin = 25.5060291031272 |  erot = 23.2451170078441 | edyn = 48.7511461109713 | ebond = 5.68129165588928 | eexcv = 0 | estk = -135.365122240198 | ehbond = -59.4604189355567 | exstk = -24.0194029868719 | ecoaxstk = 0 | edh = 4.78151131386285 | epot = -208.382141192874 | etot = -159.630995081903
+155100  ekin = 22.3682633939826 |  erot = 23.6130872476274 | edyn = 45.98135064161 | ebond = 6.56115349790226 | eexcv = 0 | estk = -135.071163707367 | ehbond = -57.2053429220457 | exstk = -24.766702301191 | ecoaxstk = 0 | edh = 4.80346130495889 | epot = -205.678594127743 | etot = -159.697243486133
+155200  ekin = 21.8762800755427 |  erot = 23.492718194914 | edyn = 45.3689982704567 | ebond = 7.23528807344797 | eexcv = 0 | estk = -136.975253395887 | ehbond = -60.5133996905784 | exstk = -23.1225552224316 | ecoaxstk = 0 | edh = 4.79799982111194 | epot = -208.577920414337 | etot = -163.208922143881
+155300  ekin = 23.1374184555364 |  erot = 21.2208288743565 | edyn = 44.3582473298929 | ebond = 5.95599564801525 | eexcv = 0 | estk = -138.620571033815 | ehbond = -56.782317028614 | exstk = -24.3134934235596 | ecoaxstk = 0 | edh = 4.85744003719507 | epot = -208.902945800778 | etot = -164.544698470886
+155400  ekin = 20.9871317694189 |  erot = 21.8647672610636 | edyn = 42.8518990304824 | ebond = 8.19188650308935 | eexcv = 0 | estk = -140.46837715248 | ehbond = -55.3179229132033 | exstk = -23.7484653773241 | ecoaxstk = 0 | edh = 4.93196955825907 | epot = -206.410909381659 | etot = -163.559010351177
+155500  ekin = 20.6991672322714 |  erot = 23.1855528972849 | edyn = 43.8847201295563 | ebond = 6.70401174221909 | eexcv = 0 | estk = -137.86821829479 | ehbond = -54.226813388397 | exstk = -24.4286682633974 | ecoaxstk = 0 | edh = 5.01935711136337 | epot = -204.800331093002 | etot = -160.915610963445
+155600  ekin = 21.5027070027449 |  erot = 21.9006246418925 | edyn = 43.4033316446374 | ebond = 6.13757367021994 | eexcv = 0 | estk = -135.974258230724 | ehbond = -53.6067499804549 | exstk = -23.6602954319515 | ecoaxstk = 0 | edh = 5.12076355498122 | epot = -201.982966417929 | etot = -158.579634773292
+155700  ekin = 22.98737264334 |  erot = 22.1982506719844 | edyn = 45.1856233153245 | ebond = 6.40912842564754 | eexcv = 0 | estk = -139.227176427274 | ehbond = -55.9095134545583 | exstk = -23.0821340599127 | ecoaxstk = 0 | edh = 5.1111403388018 | epot = -206.698555177296 | etot = -161.512931861971
+155800  ekin = 22.9751045083593 |  erot = 22.7443962331603 | edyn = 45.7195007415196 | ebond = 6.43475238162293 | eexcv = 0 | estk = -139.825006786782 | ehbond = -56.6708109779243 | exstk = -23.537631634635 | ecoaxstk = 0 | edh = 5.10937988710815 | epot = -208.48931713061 | etot = -162.76981638909
+155900  ekin = 19.7412413370245 |  erot = 22.5445938805646 | edyn = 42.2858352175891 | ebond = 7.59108056078247 | eexcv = 0 | estk = -139.582941791624 | ehbond = -54.2804937838335 | exstk = -23.8972778470523 | ecoaxstk = 0 | edh = 5.10703069362066 | epot = -205.062602168107 | etot = -162.776766950518
+156000  ekin = 23.3746866704379 |  erot = 21.8035226977296 | edyn = 45.1782093681675 | ebond = 7.12137680150078 | eexcv = 0 | estk = -139.958395951324 | ehbond = -56.0648608763435 | exstk = -23.1512921829505 | ecoaxstk = 0 | edh = 5.00237948963139 | epot = -207.050792719486 | etot = -161.872583351319
+156100  ekin = 21.5873772708876 |  erot = 21.2971571931227 | edyn = 42.8845344640103 | ebond = 7.14245026817135 | eexcv = 0 | estk = -138.24629147328 | ehbond = -56.5855655842529 | exstk = -23.6070594164357 | ecoaxstk = 0 | edh = 5.04583757299442 | epot = -206.250628632802 | etot = -163.366094168792
+156200  ekin = 21.052197669449 |  erot = 23.8070614942115 | edyn = 44.8592591636604 | ebond = 6.51021920309199 | eexcv = 0 | estk = -134.972936759097 | ehbond = -55.7719681980158 | exstk = -23.3407374375285 | ecoaxstk = 0 | edh = 5.0022388980748 | epot = -202.573184293475 | etot = -157.713925129814
+156300  ekin = 22.9977317932669 |  erot = 22.041116384479 | edyn = 45.0388481777459 | ebond = 6.23886604137257 | eexcv = 0 | estk = -135.201624808549 | ehbond = -51.1397302712111 | exstk = -26.1018490879725 | ecoaxstk = 0 | edh = 4.92753321801881 | epot = -201.276804908341 | etot = -156.237956730595
+156400  ekin = 23.8665199230199 |  erot = 23.3410600173639 | edyn = 47.2075799403838 | ebond = 7.89874093857678 | eexcv = 0 | estk = -135.196216418876 | ehbond = -56.8022094370416 | exstk = -24.0260158803557 | ecoaxstk = 0 | edh = 5.03801225262712 | epot = -203.08768854507 | etot = -155.880108604686
+156500  ekin = 22.8734549525498 |  erot = 25.0640712579155 | edyn = 47.9375262104653 | ebond = 7.62161977937106 | eexcv = 0 | estk = -136.544767956891 | ehbond = -56.5674847239303 | exstk = -24.5593060714362 | ecoaxstk = 0 | edh = 4.98765857117698 | epot = -205.062280401709 | etot = -157.124754191244
+156600  ekin = 23.7787501122178 |  erot = 22.3213445341113 | edyn = 46.1000946463291 | ebond = 6.65760059940915 | eexcv = 0 | estk = -136.231821887967 | ehbond = -56.5295353343566 | exstk = -23.5470516420647 | ecoaxstk = 0 | edh = 4.90318496077462 | epot = -204.747623304205 | etot = -158.647528657876
+156700  ekin = 23.5953272535734 |  erot = 21.2084480231762 | edyn = 44.8037752767497 | ebond = 7.39955584565393 | eexcv = 0 | estk = -137.044386100448 | ehbond = -56.7483546273992 | exstk = -23.792758499529 | ecoaxstk = 0 | edh = 4.89119883809455 | epot = -205.294744543628 | etot = -160.490969266878
+156800  ekin = 27.9246592236724 |  erot = 23.5866066463745 | edyn = 51.5112658700469 | ebond = 5.81936832688367 | eexcv = 0 | estk = -136.980428017624 | ehbond = -55.393199912468 | exstk = -23.9810358408736 | ecoaxstk = 0 | edh = 4.97724481327661 | epot = -205.558050630805 | etot = -154.046784760758
+156900  ekin = 25.4073920098574 |  erot = 22.1043892011605 | edyn = 47.5117812110178 | ebond = 5.77211763289098 | eexcv = 0 | estk = -139.495154992706 | ehbond = -54.3440883483593 | exstk = -22.0593378578384 | ecoaxstk = 0 | edh = 4.93409828440322 | epot = -205.19236528161 | etot = -157.680584070592
+157000  ekin = 24.5614163368448 |  erot = 25.3496141186428 | edyn = 49.9110304554875 | ebond = 7.387467010721 | eexcv = 0 | estk = -138.826144435546 | ehbond = -54.7427894666887 | exstk = -23.776044870116 | ecoaxstk = 0 | edh = 4.91139164925846 | epot = -205.046120112372 | etot = -155.135089656884
+157100  ekin = 21.3268914798853 |  erot = 21.0813762135604 | edyn = 42.4082676934457 | ebond = 8.11837133749854 | eexcv = 0 | estk = -139.284027593779 | ehbond = -55.9617193000259 | exstk = -24.2958751422899 | ecoaxstk = 0 | edh = 4.85467441009635 | epot = -206.568576288499 | etot = -164.160308595054
+157200  ekin = 22.0606260269228 |  erot = 24.5372859493097 | edyn = 46.5979119762325 | ebond = 7.20893340408825 | eexcv = 0 | estk = -135.677835420977 | ehbond = -56.1007376611738 | exstk = -23.7467309824374 | ecoaxstk = 0 | edh = 4.8458085412613 | epot = -203.470562119239 | etot = -156.872650143006
+157300  ekin = 23.4388990405422 |  erot = 23.2484783738192 | edyn = 46.6873774143614 | ebond = 6.24599757093491 | eexcv = 0 | estk = -136.878591914647 | ehbond = -58.3259794803406 | exstk = -24.5488995972658 | ecoaxstk = 0 | edh = 4.79541241761231 | epot = -208.712061003706 | etot = -162.024683589344
+157400  ekin = 22.8438505300437 |  erot = 24.1134361818916 | edyn = 46.9572867119353 | ebond = 6.39155767203616 | eexcv = 0 | estk = -141.000711812845 | ehbond = -55.3848707675163 | exstk = -24.6970172877084 | ecoaxstk = 0 | edh = 4.8056761390929 | epot = -209.885366056941 | etot = -162.928079345005
+157500  ekin = 23.4924504836174 |  erot = 21.2998688240232 | edyn = 44.7923193076406 | ebond = 9.05346552382738 | eexcv = 0 | estk = -139.314968532654 | ehbond = -58.2267909116336 | exstk = -23.1181091454578 | ecoaxstk = 0 | edh = 4.92220974717051 | epot = -206.684193318747 | etot = -161.891874011107
+157600  ekin = 23.6307587674396 |  erot = 23.6893888897394 | edyn = 47.320147657179 | ebond = 6.32654872233756 | eexcv = 0 | estk = -140.757485654048 | ehbond = -54.1822605127338 | exstk = -24.4012274934425 | ecoaxstk = 0 | edh = 4.881348266404 | epot = -208.133076671482 | etot = -160.812929014303
+157700  ekin = 23.3615282478394 |  erot = 23.5822161759531 | edyn = 46.9437444237925 | ebond = 7.51301547201519 | eexcv = 0 | estk = -139.239901745426 | ehbond = -53.4499636203597 | exstk = -24.7008068259866 | ecoaxstk = 0 | edh = 4.89280535287894 | epot = -204.984851366878 | etot = -158.041106943086
+157800  ekin = 22.3217979896678 |  erot = 23.5888024409526 | edyn = 45.9106004306205 | ebond = 6.09555823038953 | eexcv = 0 | estk = -140.700807869107 | ehbond = -53.2779769192359 | exstk = -23.9986329259824 | ecoaxstk = 0 | edh = 4.91201144240941 | epot = -206.969848041526 | etot = -161.059247610906
+157900  ekin = 22.0604788941877 |  erot = 22.7801270402325 | edyn = 44.8406059344201 | ebond = 6.6731232298831 | eexcv = 0 | estk = -140.370461918041 | ehbond = -55.3026080318501 | exstk = -22.905499261244 | ecoaxstk = 0 | edh = 4.88683290254889 | epot = -207.018613078703 | etot = -162.178007144283
+158000  ekin = 20.8633490189993 |  erot = 22.0919668473406 | edyn = 42.9553158663399 | ebond = 5.31554523757788 | eexcv = 0 | estk = -137.366518587015 | ehbond = -55.5543086158476 | exstk = -25.7415462694859 | ecoaxstk = 0 | edh = 4.78959023674251 | epot = -208.557237998028 | etot = -165.601922131688
+158100  ekin = 19.9516141237538 |  erot = 23.9247434898671 | edyn = 43.876357613621 | ebond = 6.98064591132621 | eexcv = 0 | estk = -137.353997706556 | ehbond = -58.6526702459964 | exstk = -23.9653620946018 | ecoaxstk = 0 | edh = 4.8502315433286 | epot = -208.141152592499 | etot = -164.264794978878
+158200  ekin = 23.6652814640653 |  erot = 22.6733838223196 | edyn = 46.3386652863848 | ebond = 6.72409959011609 | eexcv = 0 | estk = -138.043222153831 | ehbond = -57.2691957607675 | exstk = -24.2436236120511 | ecoaxstk = 0 | edh = 4.84432494482405 | epot = -207.98761699171 | etot = -161.648951705325
+158300  ekin = 19.916998145155 |  erot = 20.6203028414593 | edyn = 40.5373009866143 | ebond = 5.96179751057652 | eexcv = 0 | estk = -135.05337510486 | ehbond = -56.155400788245 | exstk = -27.069448341399 | ecoaxstk = 0 | edh = 4.78803502752866 | epot = -207.528391696399 | etot = -166.991090709784
+158400  ekin = 21.0212343220724 |  erot = 21.8927352038084 | edyn = 42.9139695258808 | ebond = 6.77362181221329 | eexcv = 0 | estk = -135.346294737646 | ehbond = -57.298525208538 | exstk = -25.1445001065632 | ecoaxstk = 0 | edh = 4.88511344618652 | epot = -206.130584794347 | etot = -163.216615268467
+158500  ekin = 20.3780814959429 |  erot = 22.7943471671841 | edyn = 43.172428663127 | ebond = 6.08468271505403 | eexcv = 0 | estk = -136.339576620808 | ehbond = -57.6855754493599 | exstk = -23.9954838172688 | ecoaxstk = 0 | edh = 4.8264230221174 | epot = -207.109530150266 | etot = -163.937101487139
+158600  ekin = 23.5023451342648 |  erot = 22.9746820143738 | edyn = 46.4770271486386 | ebond = 6.61201099307617 | eexcv = 0 | estk = -136.667419399825 | ehbond = -57.2577896551613 | exstk = -25.4396822008524 | ecoaxstk = 0 | edh = 4.67721826175431 | epot = -208.075662001008 | etot = -161.598634852369
+158700  ekin = 20.8084195330615 |  erot = 23.9243842539159 | edyn = 44.7328037869774 | ebond = 6.53730971276171 | eexcv = 0 | estk = -137.762438674686 | ehbond = -56.7991182618675 | exstk = -25.5230795807129 | ecoaxstk = 0 | edh = 4.75322899028514 | epot = -208.794097814219 | etot = -164.061294027242
+158800  ekin = 24.5960369050338 |  erot = 24.3405748341392 | edyn = 48.936611739173 | ebond = 7.64496482298507 | eexcv = 0 | estk = -138.960520711042 | ehbond = -57.0817723972382 | exstk = -26.9262309401274 | ecoaxstk = 0 | edh = 4.74818737051976 | epot = -210.575371854903 | etot = -161.63876011573
+158900  ekin = 23.1478907923843 |  erot = 23.3920173930773 | edyn = 46.5399081854616 | ebond = 7.61405973222157 | eexcv = 0 | estk = -135.740701430387 | ehbond = -59.5831928679491 | exstk = -24.717105884897 | ecoaxstk = 0 | edh = 4.8685278961983 | epot = -207.558412554813 | etot = -161.018504369352
+159000  ekin = 22.9588432149876 |  erot = 25.0686847231197 | edyn = 48.0275279381073 | ebond = 7.43544124133399 | eexcv = 0 | estk = -133.91935107065 | ehbond = -57.2246487070488 | exstk = -24.0888221815301 | ecoaxstk = 0 | edh = 4.88086920079744 | epot = -202.916511517098 | etot = -154.888983578991
+159100  ekin = 23.9070591129271 |  erot = 23.1949657741752 | edyn = 47.1020248871023 | ebond = 6.2758806584766 | eexcv = 0 | estk = -135.353341500829 | ehbond = -57.0759752599544 | exstk = -25.6152892011552 | ecoaxstk = 0 | edh = 4.78595159231577 | epot = -206.982773711147 | etot = -159.880748824044
+159200  ekin = 20.323061730063 |  erot = 21.5685893061173 | edyn = 41.8916510361803 | ebond = 7.05932525520049 | eexcv = 0 | estk = -134.048078718657 | ehbond = -58.0004119665187 | exstk = -25.2975102510349 | ecoaxstk = 0 | edh = 4.8153595672839 | epot = -205.471316113726 | etot = -163.579665077546
+159300  ekin = 23.9586619704916 |  erot = 21.7821630191482 | edyn = 45.7408249896398 | ebond = 6.82154925996285 | eexcv = 0 | estk = -134.763755600313 | ehbond = -58.6849971869964 | exstk = -26.3633209711039 | ecoaxstk = 0 | edh = 4.82873940748693 | epot = -208.161785090963 | etot = -162.420960101323
+159400  ekin = 20.7126664890156 |  erot = 21.7196227646999 | edyn = 42.4322892537155 | ebond = 7.4629317442023 | eexcv = 0 | estk = -134.851744945335 | ehbond = -58.0899727174356 | exstk = -24.4247748075824 | ecoaxstk = 0 | edh = 4.82170830355698 | epot = -205.081852422593 | etot = -162.649563168878
+159500  ekin = 23.2641035201432 |  erot = 21.7808897976541 | edyn = 45.0449933177973 | ebond = 7.05236753847947 | eexcv = 0 | estk = -139.150282296531 | ehbond = -56.7067869419362 | exstk = -25.3358865415607 | ecoaxstk = 0 | edh = 4.83583073522209 | epot = -209.304757506326 | etot = -164.259764188529
+159600  ekin = 20.8053043047436 |  erot = 21.0734603693903 | edyn = 41.8787646741338 | ebond = 7.65312815614905 | eexcv = 0 | estk = -136.450367161766 | ehbond = -58.7352173947345 | exstk = -24.6396840345679 | ecoaxstk = 0 | edh = 4.80292899438488 | epot = -207.369211440534 | etot = -165.490446766401
+159700  ekin = 20.7768812980801 |  erot = 23.6019763549117 | edyn = 44.3788576529918 | ebond = 7.83121942935063 | eexcv = 0 | estk = -138.361870213353 | ehbond = -60.4404182942314 | exstk = -23.7522339146767 | ecoaxstk = 0 | edh = 4.77117989187219 | epot = -209.952123101038 | etot = -165.573265448046
+159800  ekin = 21.1028262856366 |  erot = 22.3022900386764 | edyn = 43.405116324313 | ebond = 6.21805148413856 | eexcv = 0 | estk = -138.773489730668 | ehbond = -57.2253183175441 | exstk = -24.2737354530429 | ecoaxstk = 0 | edh = 4.78856155001695 | epot = -209.265930467099 | etot = -165.860814142786
+159900  ekin = 22.8467618421092 |  erot = 22.0214041639101 | edyn = 44.8681660060192 | ebond = 6.06669708716137 | eexcv = 0 | estk = -138.027578899722 | ehbond = -58.5118988021134 | exstk = -24.4341976030479 | ecoaxstk = 0 | edh = 4.86583497674069 | epot = -210.041143240981 | etot = -165.172977234962
+160000  ekin = 24.153003758174 |  erot = 20.621774715047 | edyn = 44.774778473221 | ebond = 6.27294371515526 | eexcv = 0.0520427387059236 | estk = -136.888247654752 | ehbond = -56.1602985038478 | exstk = -24.576830608161 | ecoaxstk = 0 | edh = 4.80044621959892 | epot = -206.4999440933 | etot = -161.725165620079
+160100  ekin = 23.2076430797953 |  erot = 23.0797594252746 | edyn = 46.2874025050699 | ebond = 6.15177573263441 | eexcv = 0 | estk = -135.657674293485 | ehbond = -56.4461359883712 | exstk = -25.5750207244204 | ecoaxstk = 0 | edh = 4.73146695205299 | epot = -206.795588321589 | etot = -160.508185816519
+160200  ekin = 20.894124130876 |  erot = 23.1971906373933 | edyn = 44.0913147682693 | ebond = 8.11757590062432 | eexcv = 0 | estk = -136.008267686567 | ehbond = -56.4241266490911 | exstk = -24.7244020501156 | ecoaxstk = 0 | edh = 4.70881801373526 | epot = -204.330402471414 | etot = -160.239087703145
+160300  ekin = 21.9619180922604 |  erot = 21.2790222870543 | edyn = 43.2409403793147 | ebond = 7.49185792102158 | eexcv = 0 | estk = -132.730278117049 | ehbond = -58.2441058831491 | exstk = -25.5186293241693 | ecoaxstk = 0 | edh = 4.60677695185744 | epot = -204.394378451489 | etot = -161.153438072174
+160400  ekin = 23.7212008663421 |  erot = 23.5859727962206 | edyn = 47.3071736625627 | ebond = 5.64698003262618 | eexcv = 0 | estk = -134.745309233712 | ehbond = -59.9837911637641 | exstk = -25.1853627268512 | ecoaxstk = 0 | edh = 4.71537004900413 | epot = -209.552113042697 | etot = -162.244939380134
+160500  ekin = 21.1338065392974 |  erot = 21.7016525447151 | edyn = 42.8354590840125 | ebond = 8.43876832357385 | eexcv = 0 | estk = -139.434945863723 | ehbond = -56.1991223240789 | exstk = -25.0774394516509 | ecoaxstk = 0 | edh = 4.73644386689802 | epot = -207.536295448981 | etot = -164.700836364968
+160600  ekin = 22.8470295769974 |  erot = 21.3078343345897 | edyn = 44.1548639115871 | ebond = 7.43308750551979 | eexcv = 0 | estk = -136.765937751954 | ehbond = -59.451254174988 | exstk = -26.4643138236486 | ecoaxstk = 0 | edh = 4.70483857086331 | epot = -210.543579674207 | etot = -166.38871576262
+160700  ekin = 22.965919826736 |  erot = 22.413091828963 | edyn = 45.3790116556991 | ebond = 6.2672198623279 | eexcv = 0 | estk = -136.221324587656 | ehbond = -57.3432332028618 | exstk = -25.4305584854245 | ecoaxstk = 0 | edh = 4.70591270385857 | epot = -208.021983709755 | etot = -162.642972054056
+160800  ekin = 21.247113625056 |  erot = 23.745302070768 | edyn = 44.992415695824 | ebond = 6.61182588820293 | eexcv = 0 | estk = -137.073128592841 | ehbond = -58.0563850760491 | exstk = -25.2851680068437 | ecoaxstk = 0 | edh = 4.76826079159715 | epot = -209.034594995934 | etot = -164.04217930011
+160900  ekin = 20.601018289453 |  erot = 23.7852516784666 | edyn = 44.3862699679196 | ebond = 6.73859951036436 | eexcv = 0 | estk = -136.89540871223 | ehbond = -57.2906999739314 | exstk = -23.4574430638158 | ecoaxstk = 0 | edh = 4.92263025467054 | epot = -205.982321984943 | etot = -161.596052017023
+161000  ekin = 22.1878328625352 |  erot = 22.411492305918 | edyn = 44.5993251684532 | ebond = 7.91315337162675 | eexcv = 0 | estk = -137.003551745466 | ehbond = -55.6809159687217 | exstk = -24.6958977240509 | ecoaxstk = 0 | edh = 4.9313886332538 | epot = -204.535823433358 | etot = -159.936498264905
+161100  ekin = 23.1895572205381 |  erot = 20.8183592497541 | edyn = 44.0079164702922 | ebond = 7.22799417158816 | eexcv = 0 | estk = -136.350120741129 | ehbond = -54.3170069240939 | exstk = -25.2554400238275 | ecoaxstk = 0 | edh = 4.92358363546943 | epot = -203.770989881993 | etot = -159.763073411701
+161200  ekin = 22.0888508110854 |  erot = 26.3046016336774 | edyn = 48.3934524447628 | ebond = 7.59496965163597 | eexcv = 0 | estk = -139.452655969478 | ehbond = -54.3417331437004 | exstk = -21.8072957688518 | ecoaxstk = 0 | edh = 5.04923141143136 | epot = -202.957483818963 | etot = -154.5640313742
+161300  ekin = 21.8123537176651 |  erot = 24.6669469307402 | edyn = 46.4793006484052 | ebond = 9.1768908542082 | eexcv = 0 | estk = -137.756483745107 | ehbond = -51.9270513482017 | exstk = -23.63534481928 | ecoaxstk = 0 | edh = 5.05737681632346 | epot = -199.084612242057 | etot = -152.605311593652
+161400  ekin = 23.4218673742334 |  erot = 23.2423277585844 | edyn = 46.6641951328177 | ebond = 6.05284091118247 | eexcv = 0 | estk = -136.103248187309 | ehbond = -55.7568862828762 | exstk = -24.1539794539251 | ecoaxstk = 0 | edh = 4.98229597204851 | epot = -204.97897704088 | etot = -158.314781908062
+161500  ekin = 22.016936232043 |  erot = 22.8838724293383 | edyn = 44.9008086613814 | ebond = 6.39776099684642 | eexcv = 0 | estk = -138.981778894803 | ehbond = -55.6764115972311 | exstk = -22.2558211712361 | ecoaxstk = 0 | edh = 5.05131266265203 | epot = -205.464938003771 | etot = -160.56412934239
+161600  ekin = 20.7195083564142 |  erot = 22.2935913238839 | edyn = 43.0130996802982 | ebond = 8.00500451390643 | eexcv = 0.0389974601250504 | estk = -137.458917007523 | ehbond = -56.4257628853252 | exstk = -24.6586172151189 | ecoaxstk = 0 | edh = 5.01660189759334 | epot = -205.482693236342 | etot = -162.469593556044
+161700  ekin = 21.6346331259431 |  erot = 22.2199846334316 | edyn = 43.8546177593746 | ebond = 8.46551853484802 | eexcv = 0 | estk = -137.856607232175 | ehbond = -59.0572759695419 | exstk = -23.4843150513742 | ecoaxstk = 0 | edh = 5.02297518775874 | epot = -206.909704530484 | etot = -163.05508677111
+161800  ekin = 19.1027153642118 |  erot = 23.9076490783834 | edyn = 43.0103644425952 | ebond = 8.38787332262896 | eexcv = 0 | estk = -137.902106900077 | ehbond = -57.9670769580341 | exstk = -23.6469359370386 | ecoaxstk = 0 | edh = 5.07260493847491 | epot = -206.055641534046 | etot = -163.04527709145
+161900  ekin = 19.9118199984819 |  erot = 22.3526291340513 | edyn = 42.2644491325331 | ebond = 7.62337978336663 | eexcv = 0 | estk = -138.539796942399 | ehbond = -55.9079874016082 | exstk = -24.8439370292079 | ecoaxstk = 0 | edh = 5.01615532947879 | epot = -206.652186260369 | etot = -164.387737127836
+162000  ekin = 20.0224652815392 |  erot = 21.8740828303066 | edyn = 41.8965481118458 | ebond = 5.57587726188709 | eexcv = 0 | estk = -137.904036280553 | ehbond = -57.1392483345046 | exstk = -22.9411154966081 | ecoaxstk = 0 | edh = 4.88422037973751 | epot = -207.524302470041 | etot = -165.627754358195
+162100  ekin = 21.8152797537628 |  erot = 23.5210451630636 | edyn = 45.3363249168263 | ebond = 6.20434396952074 | eexcv = 0 | estk = -136.26486051097 | ehbond = -58.6184686685111 | exstk = -24.1826410196534 | ecoaxstk = 0 | edh = 4.7824204398423 | epot = -208.079205789771 | etot = -162.742880872945
+162200  ekin = 22.6204779471423 |  erot = 19.8998651677835 | edyn = 42.5203431149258 | ebond = 5.99746239835669 | eexcv = 0 | estk = -138.010366954438 | ehbond = -54.0795100158254 | exstk = -25.5855599699986 | ecoaxstk = 0 | edh = 4.77747214752425 | epot = -206.900502394381 | etot = -164.380159279456
+162300  ekin = 21.3786530115174 |  erot = 22.5487424006636 | edyn = 43.927395412181 | ebond = 6.52695465106514 | eexcv = 0 | estk = -135.375318521321 | ehbond = -56.2820397269763 | exstk = -23.3208632114293 | ecoaxstk = 0 | edh = 4.78939088990807 | epot = -203.661875918753 | etot = -159.734480506572
+162400  ekin = 25.4939762883654 |  erot = 25.1234436357953 | edyn = 50.6174199241607 | ebond = 7.25359329544924 | eexcv = 0 | estk = -134.171673850858 | ehbond = -59.2140123663153 | exstk = -24.3116462926171 | ecoaxstk = 0 | edh = 4.70834195232305 | epot = -205.735397262018 | etot = -155.117977337858
+162500  ekin = 22.5386644306789 |  erot = 26.6581042122901 | edyn = 49.196768642969 | ebond = 6.27315281184764 | eexcv = 0 | estk = -136.408268149388 | ehbond = -58.0903364863173 | exstk = -23.5625048905763 | ecoaxstk = 0 | edh = 4.63518700440482 | epot = -207.152769710029 | etot = -157.95600106706
+162600  ekin = 22.0439885198022 |  erot = 22.9094120003569 | edyn = 44.9534005201591 | ebond = 6.99486238391422 | eexcv = 0 | estk = -136.999435329239 | ehbond = -55.064644078246 | exstk = -23.794509149971 | ecoaxstk = 0 | edh = 4.69385928920142 | epot = -204.16986688434 | etot = -159.216466364181
+162700  ekin = 21.9362028584702 |  erot = 22.0447471883986 | edyn = 43.9809500468688 | ebond = 6.82362266954583 | eexcv = 0 | estk = -136.346545079027 | ehbond = -58.6211274114014 | exstk = -25.0114009576041 | ecoaxstk = 0 | edh = 4.78120831286103 | epot = -208.374242465626 | etot = -164.393292418757
+162800  ekin = 23.5624526252837 |  erot = 22.5142002684018 | edyn = 46.0766528936856 | ebond = 6.94362822232358 | eexcv = 0 | estk = -138.807215861815 | ehbond = -55.5104243117906 | exstk = -25.3871660294041 | ecoaxstk = 0 | edh = 4.83225767940247 | epot = -207.928920301284 | etot = -161.852267407598
+162900  ekin = 19.9713047899431 |  erot = 21.7650695551464 | edyn = 41.7363743450895 | ebond = 6.38242194550251 | eexcv = 0 | estk = -137.817498410855 | ehbond = -56.238679313559 | exstk = -23.2086704741246 | ecoaxstk = 0 | edh = 5.00588671205826 | epot = -205.876539540978 | etot = -164.140165195889
+163000  ekin = 21.6330502424658 |  erot = 21.3544665783969 | edyn = 42.9875168208627 | ebond = 7.20195308538313 | eexcv = 0 | estk = -139.712764988342 | ehbond = -56.7419142540132 | exstk = -24.0870842033576 | ecoaxstk = 0 | edh = 4.99968632145652 | epot = -208.340124038873 | etot = -165.352607218011
+163100  ekin = 22.5620669827878 |  erot = 23.1208709034309 | edyn = 45.6829378862187 | ebond = 6.94226126332866 | eexcv = 0 | estk = -139.793769237687 | ehbond = -56.4039556390505 | exstk = -23.9457165855823 | ecoaxstk = 0 | edh = 4.98219685475688 | epot = -208.218983344234 | etot = -162.536045458016
+163200  ekin = 24.8737988934704 |  erot = 23.473582988596 | edyn = 48.3473818820664 | ebond = 7.47149898731339 | eexcv = 0 | estk = -140.460500098534 | ehbond = -56.5399366605906 | exstk = -21.4626130402102 | ecoaxstk = 0 | edh = 5.03107472386347 | epot = -205.960476088157 | etot = -157.613094206091
+163300  ekin = 23.6775760819191 |  erot = 24.7586332692264 | edyn = 48.4362093511455 | ebond = 7.27270892471473 | eexcv = 0 | estk = -137.288634275014 | ehbond = -55.5178309151352 | exstk = -23.3156520416199 | ecoaxstk = 0 | edh = 5.09189000984272 | epot = -203.757518297212 | etot = -155.321308946066
+163400  ekin = 23.9186531268198 |  erot = 21.9902087429944 | edyn = 45.9088618698142 | ebond = 7.64939914623156 | eexcv = 0 | estk = -138.644179379992 | ehbond = -57.6411177526718 | exstk = -23.2460653073145 | ecoaxstk = 0 | edh = 5.04405651569032 | epot = -206.837906778057 | etot = -160.929044908243
+163500  ekin = 25.44384362105 |  erot = 23.1576320986958 | edyn = 48.6014757197458 | ebond = 6.79716971771833 | eexcv = 0 | estk = -140.463295631194 | ehbond = -56.8796500672052 | exstk = -23.5171661642932 | ecoaxstk = 0 | edh = 4.95703172731841 | epot = -209.105910417655 | etot = -160.50443469791
+163600  ekin = 22.6137433059736 |  erot = 20.6341059510103 | edyn = 43.2478492569839 | ebond = 7.42648309179947 | eexcv = 0 | estk = -136.904272208974 | ehbond = -57.096412830745 | exstk = -23.9365913216166 | ecoaxstk = 0 | edh = 4.90313729500506 | epot = -205.607655974531 | etot = -162.359806717547
+163700  ekin = 21.000872281005 |  erot = 19.7669069817884 | edyn = 40.7677792627934 | ebond = 7.44996341044786 | eexcv = 0 | estk = -136.124779419867 | ehbond = -57.1441022735502 | exstk = -23.1562583856283 | ecoaxstk = 0 | edh = 4.89922625550829 | epot = -204.075950413089 | etot = -163.308171150296
+163800  ekin = 24.8509365885395 |  erot = 23.1432676562102 | edyn = 47.9942042447497 | ebond = 6.83683426235019 | eexcv = 0 | estk = -138.670929208437 | ehbond = -59.0630503630392 | exstk = -23.6540240875132 | ecoaxstk = 0 | edh = 4.91315683493661 | epot = -209.638012561703 | etot = -161.643808316953
+163900  ekin = 21.1378970202846 |  erot = 23.4554824340882 | edyn = 44.5933794543728 | ebond = 8.3121170862614 | eexcv = 0 | estk = -136.318367424597 | ehbond = -55.8380108887039 | exstk = -23.9951880416389 | ecoaxstk = 0 | edh = 4.82647863499499 | epot = -203.012970633684 | etot = -158.419591179311
+164000  ekin = 24.3358016041243 |  erot = 21.8799228583235 | edyn = 46.2157244624477 | ebond = 6.3372091080387 | eexcv = 0 | estk = -138.19453855982 | ehbond = -58.8048465709269 | exstk = -24.6196212592753 | ecoaxstk = 0 | edh = 4.78959092750999 | epot = -210.492206354474 | etot = -164.276481892026
+164100  ekin = 20.8457445513525 |  erot = 20.5681291145174 | edyn = 41.41387366587 | ebond = 6.80838106105185 | eexcv = 0 | estk = -135.371433203074 | ehbond = -57.8024985029128 | exstk = -23.928894404061 | ecoaxstk = 0 | edh = 4.79765109996924 | epot = -205.496793949026 | etot = -164.082920283156
+164200  ekin = 20.8097992836059 |  erot = 22.1691168684083 | edyn = 42.9789161520142 | ebond = 7.21264447102327 | eexcv = 0 | estk = -136.885132629795 | ehbond = -60.2718900136832 | exstk = -26.4015320693862 | ecoaxstk = 0 | edh = 4.67017700124442 | epot = -211.675733240596 | etot = -168.696817088582
+164300  ekin = 19.4573108003899 |  erot = 20.8275003137293 | edyn = 40.2848111141193 | ebond = 7.72139930699218 | eexcv = 0 | estk = -135.527071839794 | ehbond = -58.1124797278238 | exstk = -25.5591630146282 | ecoaxstk = 0 | edh = 4.69094280392804 | epot = -206.786372471326 | etot = -166.501561357206
+164400  ekin = 21.3553936393623 |  erot = 20.6632518953814 | edyn = 42.0186455347437 | ebond = 6.59768843787421 | eexcv = 0 | estk = -136.543131448322 | ehbond = -57.9516358375424 | exstk = -24.957607789835 | ecoaxstk = 0 | edh = 4.62807420274095 | epot = -208.226612435084 | etot = -166.20796690034
+164500  ekin = 23.1323114475622 |  erot = 22.8853117064696 | edyn = 46.0176231540318 | ebond = 7.04016860081778 | eexcv = 0 | estk = -136.00201486937 | ehbond = -60.0056398758532 | exstk = -25.7279629120306 | ecoaxstk = 0 | edh = 4.57684469877566 | epot = -210.118604357661 | etot = -164.100981203629
+164600  ekin = 23.9426263183514 |  erot = 20.7849541471457 | edyn = 44.7275804654971 | ebond = 7.95346995416479 | eexcv = 0 | estk = -133.647497322063 | ehbond = -59.2138874365519 | exstk = -25.1078888619555 | ecoaxstk = 0 | edh = 4.63030042838973 | epot = -205.385503238016 | etot = -160.657922772519
+164700  ekin = 22.0903607237235 |  erot = 22.7906527533799 | edyn = 44.8810134771034 | ebond = 7.62231419113273 | eexcv = 0.0048182177858989 | estk = -134.178683602709 | ehbond = -54.6160919112899 | exstk = -26.6926046391767 | ecoaxstk = 0 | edh = 4.68299895206364 | epot = -203.177248792193 | etot = -158.29623531509
+164800  ekin = 21.9270945678239 |  erot = 22.8803019450765 | edyn = 44.8073965129004 | ebond = 7.12967544025329 | eexcv = 0 | estk = -137.857176341796 | ehbond = -55.3279031485707 | exstk = -26.7237493126981 | ecoaxstk = 0 | edh = 4.77767413617534 | epot = -208.001479226636 | etot = -163.194082713736
+164900  ekin = 21.2718083589439 |  erot = 22.4201919510516 | edyn = 43.6920003099955 | ebond = 6.66649248315797 | eexcv = 0 | estk = -136.678560495567 | ehbond = -55.7659241582579 | exstk = -24.267257953174 | ecoaxstk = 0 | edh = 4.79990372704955 | epot = -205.245346396792 | etot = -161.553346086796
+165000  ekin = 21.7073567642351 |  erot = 24.3799364184919 | edyn = 46.0872931827271 | ebond = 9.29919195444587 | eexcv = 0 | estk = -136.188141613959 | ehbond = -58.02865262407 | exstk = -25.4873993336385 | ecoaxstk = 0 | edh = 4.83802397080824 | epot = -205.566977646413 | etot = -159.479684463686
+165100  ekin = 24.6438219030392 |  erot = 22.6760890591832 | edyn = 47.3199109622224 | ebond = 7.05778593952144 | eexcv = 0 | estk = -136.829008220546 | ehbond = -56.2489344161188 | exstk = -24.0771607532324 | ecoaxstk = 0 | edh = 4.92221233597357 | epot = -205.175105114403 | etot = -157.85519415218
+165200  ekin = 27.3313439684913 |  erot = 22.2703852958996 | edyn = 49.6017292643908 | ebond = 7.65017204111079 | eexcv = 0 | estk = -139.251593843209 | ehbond = -55.965451684234 | exstk = -25.0520591800779 | ecoaxstk = 0 | edh = 5.02472244553086 | epot = -207.594210220879 | etot = -157.992480956488
+165300  ekin = 26.9944871396109 |  erot = 21.2516714714944 | edyn = 48.2461586111052 | ebond = 6.52973878526819 | eexcv = 0 | estk = -137.701743994595 | ehbond = -56.275331754502 | exstk = -24.8565520768236 | ecoaxstk = 0 | edh = 4.97051459914617 | epot = -207.333374441507 | etot = -159.087215830401
+165400  ekin = 23.3211158270587 |  erot = 23.0887336654643 | edyn = 46.409849492523 | ebond = 6.36606557334056 | eexcv = 0 | estk = -136.626352690143 | ehbond = -57.2117603806677 | exstk = -24.8468824904147 | ecoaxstk = 0 | edh = 4.93196375016365 | epot = -207.386966237721 | etot = -160.977116745198
+165500  ekin = 23.9878187977378 |  erot = 18.980017754713 | edyn = 42.9678365524508 | ebond = 7.9680286843361 | eexcv = 0 | estk = -135.740486723436 | ehbond = -55.5883462073744 | exstk = -23.8691655566331 | ecoaxstk = 0 | edh = 5.00846128938285 | epot = -202.221508513725 | etot = -159.253671961274
+165600  ekin = 22.7972355484453 |  erot = 19.7549805174045 | edyn = 42.5522160658499 | ebond = 7.20040945095817 | eexcv = 0 | estk = -139.036017135024 | ehbond = -55.3496961366613 | exstk = -23.5386139344273 | ecoaxstk = 0 | edh = 4.99351221910499 | epot = -205.73040553605 | etot = -163.1781894702
+165700  ekin = 22.7799369018748 |  erot = 23.4804227163881 | edyn = 46.2603596182628 | ebond = 6.20402231162026 | eexcv = 0 | estk = -136.509335101334 | ehbond = -59.6448003377708 | exstk = -23.7086738569465 | ecoaxstk = 0 | edh = 4.9289401243171 | epot = -208.729846860114 | etot = -162.469487241851
+165800  ekin = 22.6500837359422 |  erot = 23.0059250886379 | edyn = 45.6560088245801 | ebond = 7.06880373168102 | eexcv = 0 | estk = -138.223200832802 | ehbond = -56.8584231588197 | exstk = -24.0225299182828 | ecoaxstk = 0 | edh = 4.8515452493695 | epot = -207.183804928854 | etot = -161.527796104274
+165900  ekin = 25.1854808825255 |  erot = 24.2670594441808 | edyn = 49.4525403267063 | ebond = 5.85407383221761 | eexcv = 0 | estk = -138.242474606577 | ehbond = -56.2396235964509 | exstk = -24.4905817391644 | ecoaxstk = 0 | edh = 4.90999785683432 | epot = -208.20860825314 | etot = -158.756067926434
+166000  ekin = 22.7020135080935 |  erot = 23.0338941573139 | edyn = 45.7359076654074 | ebond = 6.36490230734111 | eexcv = 0 | estk = -137.790710602384 | ehbond = -57.4365499233469 | exstk = -24.2582863943234 | ecoaxstk = 0 | edh = 4.90075909196242 | epot = -208.219885520751 | etot = -162.483977855343
+166100  ekin = 21.4543957884488 |  erot = 22.0801169249619 | edyn = 43.5345127134108 | ebond = 6.67598333353883 | eexcv = 0 | estk = -135.792095478845 | ehbond = -53.234219136836 | exstk = -26.0680465238628 | ecoaxstk = 0 | edh = 4.80205398012519 | epot = -203.61632382588 | etot = -160.081811112469
+166200  ekin = 21.869277131459 |  erot = 22.5095077573601 | edyn = 44.3787848888191 | ebond = 6.17344686824804 | eexcv = 0 | estk = -136.164443060605 | ehbond = -52.4631781609899 | exstk = -24.6696367698962 | ecoaxstk = 0 | edh = 4.75232605459099 | epot = -202.371485068652 | etot = -157.992700179833
+166300  ekin = 22.7188717573725 |  erot = 25.0490021312579 | edyn = 47.7678738886304 | ebond = 5.83802650127906 | eexcv = 0 | estk = -136.117187441146 | ehbond = -56.4668596813389 | exstk = -23.340697022469 | ecoaxstk = 0 | edh = 4.81719846162749 | epot = -205.269519182048 | etot = -157.501645293417
+166400  ekin = 19.157025672708 |  erot = 23.7309879210042 | edyn = 42.8880135937122 | ebond = 6.58314488625197 | eexcv = 0 | estk = -136.092107974464 | ehbond = -56.0173160408219 | exstk = -24.777228973936 | ecoaxstk = 0 | edh = 4.80055009959694 | epot = -205.502958003373 | etot = -162.61494440966
+166500  ekin = 19.2410196059745 |  erot = 20.3561017386419 | edyn = 39.5971213446164 | ebond = 8.37457914585767 | eexcv = 0 | estk = -135.284497980357 | ehbond = -56.7377283440214 | exstk = -25.0460305406412 | ecoaxstk = 0 | edh = 4.80648355195141 | epot = -203.887194167211 | etot = -164.290072822595
+166600  ekin = 19.8966435687726 |  erot = 22.3158265044699 | edyn = 42.2124700732425 | ebond = 7.99309341359465 | eexcv = 0 | estk = -138.336046256424 | ehbond = -53.6443554000897 | exstk = -23.5647735278482 | ecoaxstk = 0 | edh = 4.93088634514099 | epot = -202.621195425626 | etot = -160.408725352384
+166700  ekin = 22.3208562227352 |  erot = 22.2919877758451 | edyn = 44.6128439985803 | ebond = 6.96309018743469 | eexcv = 0 | estk = -136.413949686694 | ehbond = -56.1012097984977 | exstk = -22.8619010031015 | ecoaxstk = 0 | edh = 4.99609883169869 | epot = -203.41787146916 | etot = -158.80502747058
+166800  ekin = 23.9291114074192 |  erot = 23.2880979129379 | edyn = 47.217209320357 | ebond = 7.11858061985887 | eexcv = 0 | estk = -137.287230243349 | ehbond = -57.1206631386959 | exstk = -24.8157234229258 | ecoaxstk = 0 | edh = 4.93695255597341 | epot = -207.168083629139 | etot = -159.950874308782
+166900  ekin = 22.4068797179805 |  erot = 21.6224130352191 | edyn = 44.0292927531996 | ebond = 5.73623201104584 | eexcv = 0 | estk = -137.374435142149 | ehbond = -55.0790123136014 | exstk = -25.2839280552824 | ecoaxstk = 0 | edh = 4.94270866855034 | epot = -207.058434831437 | etot = -163.029142078237
+167000  ekin = 23.672090233943 |  erot = 19.9482223470619 | edyn = 43.6203125810049 | ebond = 6.67751194194786 | eexcv = 0 | estk = -134.45992532108 | ehbond = -56.6305940827281 | exstk = -22.906538207143 | ecoaxstk = 0 | edh = 4.98085669684961 | epot = -202.338688972153 | etot = -158.718376391148
+167100  ekin = 23.4022108041656 |  erot = 22.9052669853564 | edyn = 46.307477789522 | ebond = 6.6842004380519 | eexcv = 0 | estk = -139.072771150487 | ehbond = -55.0706471741342 | exstk = -22.2632643811087 | ecoaxstk = 0 | edh = 5.05679024579491 | epot = -204.665692021883 | etot = -158.358214232361
+167200  ekin = 24.5801700414752 |  erot = 22.1170236722646 | edyn = 46.6971937137398 | ebond = 6.38247871253949 | eexcv = 0 | estk = -138.698466374567 | ehbond = -56.4005759430902 | exstk = -23.5346467186462 | ecoaxstk = 0 | edh = 4.98122904276005 | epot = -207.269981281004 | etot = -160.572787567264
+167300  ekin = 18.095854331482 |  erot = 23.9803530627972 | edyn = 42.0762073942793 | ebond = 6.43469934268515 | eexcv = 0 | estk = -138.086933883932 | ehbond = -55.1718650030275 | exstk = -24.1529746857363 | ecoaxstk = 0 | edh = 5.00089463775011 | epot = -205.976179592261 | etot = -163.899972197981
+167400  ekin = 21.9490295228985 |  erot = 21.1806780228375 | edyn = 43.129707545736 | ebond = 7.64120204923378 | eexcv = 0 | estk = -140.640829648808 | ehbond = -54.2896745094353 | exstk = -23.9757214060481 | ecoaxstk = 0 | edh = 5.02083909694539 | epot = -206.244184418112 | etot = -163.114476872376
+167500  ekin = 21.3461323756044 |  erot = 19.4849970109773 | edyn = 40.8311293865817 | ebond = 6.67353240125723 | eexcv = 0 | estk = -135.33097977423 | ehbond = -57.1567567310023 | exstk = -24.0928521631383 | ecoaxstk = 0 | edh = 4.95167787402236 | epot = -204.955378393092 | etot = -164.12424900651
+167600  ekin = 22.1021128528342 |  erot = 19.8865560346839 | edyn = 41.9886688875181 | ebond = 6.14525764965518 | eexcv = 0 | estk = -139.541041302399 | ehbond = -55.3452857982678 | exstk = -23.1453850647136 | ecoaxstk = 0 | edh = 4.92248521110502 | epot = -206.96396930462 | etot = -164.975300417102
+167700  ekin = 25.278861770943 |  erot = 18.6952323080311 | edyn = 43.9740940789741 | ebond = 6.31557827123014 | eexcv = 0 | estk = -138.324155261685 | ehbond = -58.5693125998639 | exstk = -23.8803345983815 | ecoaxstk = 0 | edh = 4.83540220878028 | epot = -209.62282197992 | etot = -165.648727900946
+167800  ekin = 24.4785326493592 |  erot = 21.8961072670494 | edyn = 46.3746399164085 | ebond = 7.27546271052827 | eexcv = 0 | estk = -140.134975614707 | ehbond = -55.5412295517247 | exstk = -24.1821352035525 | ecoaxstk = 0 | edh = 4.89030243047943 | epot = -207.692575228976 | etot = -161.317935312568
+167900  ekin = 21.6282513469083 |  erot = 22.8566460585761 | edyn = 44.4848974054844 | ebond = 6.9881864018855 | eexcv = 0 | estk = -136.770080818159 | ehbond = -55.4452758109753 | exstk = -23.7930322258848 | ecoaxstk = 0 | edh = 4.82097927124957 | epot = -204.199223181884 | etot = -159.7143257764
+168000  ekin = 20.6224235785957 |  erot = 23.7604150283891 | edyn = 44.3828386069848 | ebond = 7.88911702687377 | eexcv = 0 | estk = -136.928126605825 | ehbond = -55.0972118293101 | exstk = -25.8420267203812 | ecoaxstk = 0 | edh = 4.85134731709036 | epot = -205.126900811553 | etot = -160.744062204568
+168100  ekin = 21.8154946314165 |  erot = 22.0226226303558 | edyn = 43.8381172617724 | ebond = 6.5787596573027 | eexcv = 0 | estk = -134.970040518007 | ehbond = -53.820096142717 | exstk = -24.8035646181336 | ecoaxstk = 0 | edh = 4.79877767093977 | epot = -202.216163950615 | etot = -158.378046688843
+168200  ekin = 23.1454570126327 |  erot = 22.4101343536618 | edyn = 45.5555913662944 | ebond = 7.7642968601643 | eexcv = 0 | estk = -138.892733795545 | ehbond = -58.0561384988576 | exstk = -25.3017179667697 | ecoaxstk = 0 | edh = 4.77447990602894 | epot = -209.711813494979 | etot = -164.156222128685
+168300  ekin = 23.0407938096285 |  erot = 22.6621668630323 | edyn = 45.7029606726609 | ebond = 6.85677807430555 | eexcv = 0 | estk = -137.269112838628 | ehbond = -53.3083351106726 | exstk = -25.6493866504402 | ecoaxstk = 0 | edh = 4.82807592160167 | epot = -204.541980603833 | etot = -158.839019931173
+168400  ekin = 23.9572732226867 |  erot = 22.0949996152873 | edyn = 46.052272837974 | ebond = 7.07699727244189 | eexcv = 0 | estk = -136.432339606915 | ehbond = -57.0664335675723 | exstk = -23.6773081729453 | ecoaxstk = 0 | edh = 4.84704382337893 | epot = -205.252040251612 | etot = -159.199767413638
+168500  ekin = 23.5818724509311 |  erot = 20.9871300698031 | edyn = 44.5690025207342 | ebond = 8.94430696745504 | eexcv = 0 | estk = -135.70550573562 | ehbond = -55.92510258378 | exstk = -23.8822807933523 | ecoaxstk = 0 | edh = 4.83498253699478 | epot = -201.733599608302 | etot = -157.164597087568
+168600  ekin = 22.9990715869858 |  erot = 19.9675081791841 | edyn = 42.96657976617 | ebond = 5.94360657711962 | eexcv = 0 | estk = -135.954110417928 | ehbond = -56.0717836305976 | exstk = -23.9659362182696 | ecoaxstk = 0 | edh = 4.8078047248279 | epot = -205.240418964847 | etot = -162.273839198677
+168700  ekin = 21.0510722865532 |  erot = 22.0007464924504 | edyn = 43.0518187790035 | ebond = 7.29248731486568 | eexcv = 0 | estk = -137.439912854532 | ehbond = -58.8541531837123 | exstk = -25.0984141984048 | ecoaxstk = 0 | edh = 4.86778289410298 | epot = -209.23221002768 | etot = -166.180391248677
+168800  ekin = 20.828954811282 |  erot = 24.3247622379444 | edyn = 45.1537170492264 | ebond = 8.15311797355586 | eexcv = 0 | estk = -137.136555698 | ehbond = -57.1929455674181 | exstk = -24.449178000109 | ecoaxstk = 0 | edh = 4.93902499457542 | epot = -205.686536297396 | etot = -160.532819248169
+168900  ekin = 23.4255824147511 |  erot = 23.1385680398654 | edyn = 46.5641504546166 | ebond = 7.12334779379421 | eexcv = 0 | estk = -138.170833950312 | ehbond = -54.848588469195 | exstk = -24.0434996253131 | ecoaxstk = 0 | edh = 4.9556636825745 | epot = -204.983910568451 | etot = -158.419760113834
+169000  ekin = 23.3059968843429 |  erot = 22.7489533177022 | edyn = 46.0549502020451 | ebond = 7.39013687374076 | eexcv = 0 | estk = -137.6276919139 | ehbond = -57.1477753863375 | exstk = -22.7643580828898 | ecoaxstk = 0 | edh = 4.91461211646237 | epot = -205.235076392924 | etot = -159.180126190879
+169100  ekin = 22.4945404607647 |  erot = 23.4084405682764 | edyn = 45.9029810290411 | ebond = 6.77980558912379 | eexcv = 0 | estk = -137.697817282783 | ehbond = -54.2053008455453 | exstk = -24.8235515687182 | ecoaxstk = 0 | edh = 4.90199929790516 | epot = -205.044864810017 | etot = -159.141883780976
+169200  ekin = 22.6014442584538 |  erot = 19.9384010700064 | edyn = 42.5398453284603 | ebond = 6.57561283769023 | eexcv = 0 | estk = -139.059711635779 | ehbond = -55.48829969702 | exstk = -23.5169501839634 | ecoaxstk = 0 | edh = 4.93166610751893 | epot = -206.557682571553 | etot = -164.017837243093
+169300  ekin = 23.2903963221842 |  erot = 24.2429694440315 | edyn = 47.5333657662157 | ebond = 7.19624706360096 | eexcv = 0 | estk = -140.418714792777 | ehbond = -59.9887227530926 | exstk = -23.838639834983 | ecoaxstk = 0 | edh = 4.84084581105793 | epot = -212.208984506194 | etot = -164.675618739978
+169400  ekin = 20.9477765071208 |  erot = 22.831183033864 | edyn = 43.7789595409848 | ebond = 7.70431153765362 | eexcv = 0 | estk = -136.181300579465 | ehbond = -57.7736139743309 | exstk = -25.1208300439548 | ecoaxstk = 0 | edh = 4.8093356130079 | epot = -206.562097447089 | etot = -162.783137906104
+169500  ekin = 23.7039468498603 |  erot = 24.0507123131324 | edyn = 47.7546591629927 | ebond = 6.77677623668009 | eexcv = 0 | estk = -139.212606613996 | ehbond = -57.0768198126851 | exstk = -23.6868841537135 | ecoaxstk = 0 | edh = 4.84995217841852 | epot = -208.349582165296 | etot = -160.594923002304
+169600  ekin = 20.8354362555483 |  erot = 21.563737702272 | edyn = 42.3991739578203 | ebond = 7.06202758645168 | eexcv = 0 | estk = -136.92848717146 | ehbond = -56.8126925382926 | exstk = -24.0783848663177 | ecoaxstk = 0 | edh = 4.79397349192888 | epot = -205.963563497689 | etot = -163.564389539869
+169700  ekin = 22.0792202532529 |  erot = 22.2765919267261 | edyn = 44.355812179979 | ebond = 8.1741453819451 | eexcv = 0 | estk = -137.377686233558 | ehbond = -56.0813300892784 | exstk = -24.6091063801912 | ecoaxstk = 0 | edh = 4.77023624337721 | epot = -205.123741077706 | etot = -160.767928897727
+169800  ekin = 20.7620042524153 |  erot = 22.2104911175427 | edyn = 42.972495369958 | ebond = 6.04807390451086 | eexcv = 0 | estk = -137.942695701641 | ehbond = -55.7155089422697 | exstk = -25.1600705532476 | ecoaxstk = 0 | edh = 4.825865474334 | epot = -207.944335818314 | etot = -164.971840448356
+169900  ekin = 21.7738460385963 |  erot = 20.6333791613301 | edyn = 42.4072251999264 | ebond = 6.6957162137015 | eexcv = 0 | estk = -141.075615659836 | ehbond = -55.1069550443957 | exstk = -25.1836428260002 | ecoaxstk = 0 | edh = 4.81128100858329 | epot = -209.859216307947 | etot = -167.451991108021
+170000  ekin = 22.7068342457557 |  erot = 22.4737791571644 | edyn = 45.1806134029201 | ebond = 7.34220737437267 | eexcv = 0 | estk = -140.953207818162 | ehbond = -57.1911463532008 | exstk = -23.6620364518111 | ecoaxstk = 0 | edh = 4.90600256808739 | epot = -209.558180680714 | etot = -164.377567277794
+170100  ekin = 21.3290887866915 |  erot = 20.7647346559863 | edyn = 42.0938234426778 | ebond = 7.60806114714542 | eexcv = 0 | estk = -139.223026940365 | ehbond = -57.551463239339 | exstk = -23.3897319725459 | ecoaxstk = 0 | edh = 4.93535549119574 | epot = -207.620805513909 | etot = -165.526982071231
+170200  ekin = 24.1086006948966 |  erot = 21.9500477030862 | edyn = 46.0586483979829 | ebond = 6.80072052122689 | eexcv = 0 | estk = -139.281365125694 | ehbond = -58.4793303880353 | exstk = -24.1167155465632 | ecoaxstk = 0 | edh = 4.94166044038001 | epot = -210.135030098686 | etot = -164.076381700703
+170300  ekin = 22.8284677550671 |  erot = 20.382884185184 | edyn = 43.2113519402511 | ebond = 7.58081629019678 | eexcv = 0 | estk = -139.885500711667 | ehbond = -55.3022203833908 | exstk = -24.2330422037503 | ecoaxstk = 0 | edh = 4.95645832891597 | epot = -206.883488679695 | etot = -163.672136739444
+170400  ekin = 20.1222070581588 |  erot = 22.9442885958434 | edyn = 43.0664956540022 | ebond = 7.21260863964134 | eexcv = 0 | estk = -141.273390031313 | ehbond = -56.4319315235712 | exstk = -23.4455446040091 | ecoaxstk = 0 | edh = 4.93486851283473 | epot = -209.003389006417 | etot = -165.936893352415
+170500  ekin = 22.7708638409812 |  erot = 22.374444082636 | edyn = 45.1453079236172 | ebond = 7.64352884449645 | eexcv = 0 | estk = -138.875525249786 | ehbond = -58.641883407137 | exstk = -24.7405355468184 | ecoaxstk = 0 | edh = 4.96142884100309 | epot = -209.652986518242 | etot = -164.507678594625
+170600  ekin = 22.4510659435154 |  erot = 26.5598336130613 | edyn = 49.0108995565767 | ebond = 5.08627213182614 | eexcv = 0 | estk = -137.419594880633 | ehbond = -55.8008120240215 | exstk = -24.6273640238393 | ecoaxstk = 0 | edh = 4.94122825169834 | epot = -207.82027054497 | etot = -158.809370988393
+170700  ekin = 21.6681189618914 |  erot = 21.8647036547195 | edyn = 43.5328226166109 | ebond = 7.27160509127452 | eexcv = 0 | estk = -138.355499051246 | ehbond = -56.6422935868552 | exstk = -23.8423839411979 | ecoaxstk = 0 | edh = 4.83000548984501 | epot = -206.738565998179 | etot = -163.205743381568
+170800  ekin = 23.7773686679924 |  erot = 20.4236154277154 | edyn = 44.2009840957078 | ebond = 6.73490333304965 | eexcv = 0 | estk = -137.114004003611 | ehbond = -55.041923466066 | exstk = -24.852732212096 | ecoaxstk = 0 | edh = 4.79675612077545 | epot = -205.477000227948 | etot = -161.27601613224
+170900  ekin = 22.9199286633854 |  erot = 23.5913645086213 | edyn = 46.5112931720066 | ebond = 6.84938210997567 | eexcv = 0 | estk = -138.532385822999 | ehbond = -55.9634321057404 | exstk = -24.2061151251253 | ecoaxstk = 0 | edh = 4.83567297571043 | epot = -207.016877968179 | etot = -160.505584796173
+171000  ekin = 20.972963489476 |  erot = 20.5408894852461 | edyn = 41.5138529747221 | ebond = 5.02983121928753 | eexcv = 0 | estk = -137.139464122585 | ehbond = -56.6379640786945 | exstk = -24.5617726113795 | ecoaxstk = 0 | edh = 4.76256811109319 | epot = -208.546801482279 | etot = -167.032948507556
+171100  ekin = 23.3723300862115 |  erot = 22.1960642667842 | edyn = 45.5683943529957 | ebond = 5.84322688691829 | eexcv = 0 | estk = -139.796202643171 | ehbond = -57.1190611408911 | exstk = -23.8989785408953 | ecoaxstk = 0 | edh = 4.81215700341138 | epot = -210.158858434627 | etot = -164.590464081632
+171200  ekin = 21.2914900009623 |  erot = 20.3962840770184 | edyn = 41.6877740779807 | ebond = 7.51550209963468 | eexcv = 0.00407310101774522 | estk = -138.1783588873 | ehbond = -56.2267102661194 | exstk = -22.9415791697869 | ecoaxstk = 0 | edh = 4.92754715750456 | epot = -204.899525965049 | etot = -163.211751887069
+171300  ekin = 22.2549573221174 |  erot = 21.1125396893103 | edyn = 43.3674970114277 | ebond = 9.31368701617031 | eexcv = 0 | estk = -138.745197083906 | ehbond = -57.3003477395231 | exstk = -23.9475829254238 | ecoaxstk = 0 | edh = 4.94127115658871 | epot = -205.738169576094 | etot = -162.370672564666
+171400  ekin = 22.213969396255 |  erot = 21.0867170355633 | edyn = 43.3006864318183 | ebond = 6.94009514887962 | eexcv = 0 | estk = -137.044225454429 | ehbond = -57.2178943913236 | exstk = -24.0951127739911 | ecoaxstk = 0 | edh = 4.83663968038499 | epot = -206.580497790479 | etot = -163.279811358661
+171500  ekin = 22.8824318489464 |  erot = 23.0493157880474 | edyn = 45.9317476369938 | ebond = 5.37709647658002 | eexcv = 0 | estk = -136.449105843174 | ehbond = -54.4303094729965 | exstk = -24.3544547793615 | ecoaxstk = 0 | edh = 4.91097252355098 | epot = -204.945801095401 | etot = -159.014053458407
+171600  ekin = 24.7557933642551 |  erot = 22.0129267947811 | edyn = 46.7687201590363 | ebond = 5.11577720759176 | eexcv = 0 | estk = -135.972270103253 | ehbond = -54.8955397755296 | exstk = -24.5591061647703 | ecoaxstk = 0 | edh = 4.95572341689794 | epot = -205.355415419064 | etot = -158.586695260027
+171700  ekin = 22.7672724686446 |  erot = 21.6068201006184 | edyn = 44.3740925692631 | ebond = 6.38899803494774 | eexcv = 0 | estk = -136.30253790428 | ehbond = -55.7355155001034 | exstk = -23.9549668096722 | ecoaxstk = 0 | edh = 5.00681127098333 | epot = -204.597210908124 | etot = -160.223118338861
+171800  ekin = 23.2164068299388 |  erot = 24.3690026909318 | edyn = 47.5854095208706 | ebond = 6.38970543639727 | eexcv = 0 | estk = -133.837915411955 | ehbond = -55.6512064151483 | exstk = -26.1046715596508 | ecoaxstk = 0 | edh = 4.93725811048138 | epot = -204.266829839876 | etot = -156.681420319005
+171900  ekin = 24.3735961919923 |  erot = 20.2209260526135 | edyn = 44.5945222446058 | ebond = 6.37748266572513 | eexcv = 0 | estk = -134.017497349875 | ehbond = -54.8089050782484 | exstk = -23.7264703199679 | ecoaxstk = 0 | edh = 4.99877979032706 | epot = -201.176610292039 | etot = -156.582088047433
+172000  ekin = 21.4246781582689 |  erot = 24.82841462595 | edyn = 46.253092784219 | ebond = 6.95162934814216 | eexcv = 0 | estk = -136.249023897214 | ehbond = -54.2243433840083 | exstk = -24.3886582632187 | ecoaxstk = 0 | edh = 4.93687989124596 | epot = -202.973516305053 | etot = -156.720423520834
+172100  ekin = 23.8325706597724 |  erot = 20.8151211403962 | edyn = 44.6476918001686 | ebond = 5.77118855689484 | eexcv = 0 | estk = -138.098382198428 | ehbond = -51.0197647864107 | exstk = -25.130442357888 | ecoaxstk = 0 | edh = 4.92395201462756 | epot = -203.553448771204 | etot = -158.905756971035
+172200  ekin = 22.1760946518223 |  erot = 22.624714483606 | edyn = 44.8008091354283 | ebond = 7.18958308224672 | eexcv = 0 | estk = -138.878558076038 | ehbond = -53.3663373876771 | exstk = -22.7354542422277 | ecoaxstk = 0 | edh = 5.03891173873519 | epot = -202.75185488496 | etot = -157.951045749532
+172300  ekin = 23.2482067100176 |  erot = 23.8839905220209 | edyn = 47.1321972320384 | ebond = 6.95971794236149 | eexcv = 0 | estk = -136.86804221279 | ehbond = -54.4236703924697 | exstk = -24.1614877865603 | ecoaxstk = 0 | edh = 4.93651318927343 | epot = -203.556969260186 | etot = -156.424772028147
+172400  ekin = 22.0925739301332 |  erot = 19.8115039566932 | edyn = 41.9040778868264 | ebond = 8.33208588858068 | eexcv = 0 | estk = -136.636320803452 | ehbond = -55.1119910642432 | exstk = -24.5323619275432 | ecoaxstk = 0 | edh = 4.89937923379918 | epot = -203.049208672858 | etot = -161.145130786032
+172500  ekin = 21.4345360097997 |  erot = 23.3120189850246 | edyn = 44.7465549948243 | ebond = 7.16249830924904 | eexcv = 0 | estk = -138.768008888796 | ehbond = -56.3155697355392 | exstk = -23.0932701227061 | ecoaxstk = 0 | edh = 4.83931877873148 | epot = -206.175031659061 | etot = -161.428476664236
+172600  ekin = 22.8573748724613 |  erot = 21.2211012527357 | edyn = 44.078476125197 | ebond = 6.53754995580714 | eexcv = 0 | estk = -141.694984380743 | ehbond = -51.7666626509038 | exstk = -24.3507855053429 | ecoaxstk = 0 | edh = 4.90053308433105 | epot = -206.374349496852 | etot = -162.295873371655
+172700  ekin = 20.1430839860084 |  erot = 23.6973519935964 | edyn = 43.8404359796048 | ebond = 6.24349914408516 | eexcv = 0 | estk = -140.224090433818 | ehbond = -55.5863789200584 | exstk = -25.3252434849557 | ecoaxstk = 0 | edh = 4.90798821395515 | epot = -209.984225480792 | etot = -166.143789501187
+172800  ekin = 22.3287683473423 |  erot = 20.6226449998946 | edyn = 42.951413347237 | ebond = 7.27383293520336 | eexcv = 0 | estk = -142.848762083714 | ehbond = -57.6921567009392 | exstk = -23.7044520040547 | ecoaxstk = 0 | edh = 4.98300519625244 | epot = -211.988532657252 | etot = -169.037119310015
+172900  ekin = 22.1192714380569 |  erot = 23.7340906949755 | edyn = 45.8533621330324 | ebond = 7.54247797868951 | eexcv = 0 | estk = -142.763964193687 | ehbond = -55.0932353852004 | exstk = -24.1532180914467 | ecoaxstk = 0 | edh = 5.00859076467742 | epot = -209.459348926967 | etot = -163.605986793935
+173000  ekin = 21.403186108026 |  erot = 22.1359359254186 | edyn = 43.5391220334445 | ebond = 5.45315909784006 | eexcv = 0 | estk = -139.966041828834 | ehbond = -53.3864124926523 | exstk = -23.1834613889637 | ecoaxstk = 0 | edh = 5.05371080972598 | epot = -206.029045802884 | etot = -162.489923769439
+173100  ekin = 20.924811604192 |  erot = 22.4073994148873 | edyn = 43.3322110190794 | ebond = 7.58178044019856 | eexcv = 0 | estk = -142.021636456255 | ehbond = -52.5493717629672 | exstk = -22.8526807934734 | ecoaxstk = 0 | edh = 5.07642087367797 | epot = -204.765487698819 | etot = -161.43327667974
+173200  ekin = 20.2315404042772 |  erot = 21.4413356900786 | edyn = 41.6728760943558 | ebond = 7.06141939827908 | eexcv = 0 | estk = -139.783902353033 | ehbond = -52.5793856637658 | exstk = -22.1073628497498 | ecoaxstk = 0 | edh = 5.06493621325419 | epot = -202.344295255015 | etot = -160.67141916066
+173300  ekin = 20.4687831437706 |  erot = 23.5402054548471 | edyn = 44.0089885986177 | ebond = 8.44210405699893 | eexcv = 0 | estk = -141.206274258543 | ehbond = -57.0760954203271 | exstk = -22.6195641748132 | ecoaxstk = 0 | edh = 5.19374967832518 | epot = -207.266080118359 | etot = -163.257091519742
+173400  ekin = 21.1631747150716 |  erot = 25.0276063930734 | edyn = 46.190781108145 | ebond = 8.31344039447742 | eexcv = 0 | estk = -140.994592628268 | ehbond = -53.055923492528 | exstk = -23.23658078188 | ecoaxstk = 0 | edh = 5.20510128110156 | epot = -203.768555227097 | etot = -157.577774118952
+173500  ekin = 23.0207659971175 |  erot = 23.1683877917884 | edyn = 46.1891537889059 | ebond = 6.49615496128317 | eexcv = 0 | estk = -143.184496219368 | ehbond = -52.0175659488372 | exstk = -23.6270538002431 | ecoaxstk = 0 | edh = 5.18580037005828 | epot = -207.147160637107 | etot = -160.958006848201
+173600  ekin = 23.1226084214967 |  erot = 23.2087293272253 | edyn = 46.331337748722 | ebond = 5.36508857509416 | eexcv = 0 | estk = -142.147913747659 | ehbond = -52.0160161281892 | exstk = -22.3945483993121 | ecoaxstk = 0 | edh = 5.11085265153724 | epot = -206.082537048529 | etot = -159.751199299807
+173700  ekin = 21.4799762712138 |  erot = 23.0607404391605 | edyn = 44.5407167103744 | ebond = 5.74803723416107 | eexcv = 0 | estk = -137.379220993492 | ehbond = -57.5530872369083 | exstk = -22.2121102873452 | ecoaxstk = 0 | edh = 5.0292973209091 | epot = -206.367083962675 | etot = -161.826367252301
+173800  ekin = 22.4906514096943 |  erot = 22.1732521988568 | edyn = 44.6639036085511 | ebond = 6.82930616342002 | eexcv = 0 | estk = -140.159610906683 | ehbond = -57.5747999914573 | exstk = -22.0632180501944 | ecoaxstk = 0 | edh = 5.02272792569759 | epot = -207.945594859218 | etot = -163.281691250667
+173900  ekin = 19.9345798744512 |  erot = 22.1569374656893 | edyn = 42.0915173401405 | ebond = 7.69998389719959 | eexcv = 0 | estk = -138.941140079199 | ehbond = -57.1675301807698 | exstk = -22.9029499439682 | ecoaxstk = 0 | edh = 4.98356529774392 | epot = -206.328071008994 | etot = -164.236553668853
+174000  ekin = 23.0926801789187 |  erot = 21.4427500441107 | edyn = 44.5354302230294 | ebond = 6.75407623998595 | eexcv = 0 | estk = -140.304686399485 | ehbond = -53.9284267534717 | exstk = -24.5415581076206 | ecoaxstk = 0 | edh = 5.00053616104509 | epot = -207.020058859546 | etot = -162.484628636517
+174100  ekin = 24.378440843166 |  erot = 20.0143552311394 | edyn = 44.3927960743053 | ebond = 6.28046909888929 | eexcv = 0 | estk = -139.970868301094 | ehbond = -57.4750718898963 | exstk = -22.7875106390534 | ecoaxstk = 0 | edh = 4.97250246108392 | epot = -208.980479270071 | etot = -164.587683195766
+174200  ekin = 22.7243043233423 |  erot = 20.8218197217484 | edyn = 43.5461240450907 | ebond = 6.70140006767831 | eexcv = 0 | estk = -136.693844668385 | ehbond = -54.6800989292212 | exstk = -25.4942034106631 | ecoaxstk = 0 | edh = 4.91576105555483 | epot = -205.250985885036 | etot = -161.704861839945
+174300  ekin = 23.8876840600907 |  erot = 24.0424365200969 | edyn = 47.9301205801876 | ebond = 6.75254732927718 | eexcv = 0 | estk = -133.23021235676 | ehbond = -58.7652887075588 | exstk = -23.4459108479321 | ecoaxstk = 0 | edh = 4.86942943823311 | epot = -203.81943514474 | etot = -155.889314564552
+174400  ekin = 21.6973721935689 |  erot = 23.2495517774577 | edyn = 44.9469239710266 | ebond = 6.9794142790094 | eexcv = 0 | estk = -138.211828958052 | ehbond = -54.3594108917921 | exstk = -23.7044464042024 | ecoaxstk = 0 | edh = 4.90493841234058 | epot = -204.391333562697 | etot = -159.44440959167
+174500  ekin = 22.3191085403611 |  erot = 21.6254195986497 | edyn = 43.9445281390108 | ebond = 6.75435933830619 | eexcv = 0 | estk = -138.732162216793 | ehbond = -56.1002867442428 | exstk = -23.7355559660762 | ecoaxstk = 0 | edh = 4.90954148620799 | epot = -206.904104102598 | etot = -162.959575963587
+174600  ekin = 21.8632288739954 |  erot = 23.1964844380983 | edyn = 45.0597133120937 | ebond = 5.33427362041848 | eexcv = 0 | estk = -136.512614565058 | ehbond = -55.9692520529476 | exstk = -22.7812721195443 | ecoaxstk = 0 | edh = 4.89041481891323 | epot = -205.038450298218 | etot = -159.978736986125
+174700  ekin = 20.2094726149822 |  erot = 21.5996501157321 | edyn = 41.8091227307143 | ebond = 7.16178676049146 | eexcv = 0 | estk = -136.089217386928 | ehbond = -58.8023954176999 | exstk = -23.9289954756271 | ecoaxstk = 0 | edh = 4.88210846927531 | epot = -206.776713050488 | etot = -164.967590319773
+174800  ekin = 22.328606606574 |  erot = 22.1301553362829 | edyn = 44.458761942857 | ebond = 7.2725638928103 | eexcv = 0 | estk = -139.33507517166 | ehbond = -56.8924021509582 | exstk = -23.9650092334567 | ecoaxstk = 0 | edh = 4.89550692909924 | epot = -208.024415734166 | etot = -163.565653791309
+174900  ekin = 23.3586830593653 |  erot = 21.0996401532215 | edyn = 44.4583232125868 | ebond = 6.60658365304362 | eexcv = 0 | estk = -139.780567375096 | ehbond = -54.9484070172375 | exstk = -23.4358538082548 | ecoaxstk = 0 | edh = 4.95103928923641 | epot = -206.607205258309 | etot = -162.148882045722
+175000  ekin = 20.6337704488124 |  erot = 22.7249888513485 | edyn = 43.3587593001609 | ebond = 6.5042278085022 | eexcv = 0 | estk = -137.661064220292 | ehbond = -57.2089497588394 | exstk = -24.2550889477247 | ecoaxstk = 0 | edh = 4.86107474703178 | epot = -207.759800371322 | etot = -164.401041071162
+175100  ekin = 20.0105870623095 |  erot = 20.61727888957 | edyn = 40.6278659518795 | ebond = 6.91697543005921 | eexcv = 0 | estk = -139.260948575045 | ehbond = -55.3677285131067 | exstk = -23.2458512986897 | ecoaxstk = 0 | edh = 4.90696415070953 | epot = -206.050588806073 | etot = -165.422722854193
+175200  ekin = 23.0064319284675 |  erot = 19.5925564668679 | edyn = 42.5989883953354 | ebond = 6.6720174337942 | eexcv = 0 | estk = -138.820943900168 | ehbond = -59.2627600290727 | exstk = -23.0262033221897 | ecoaxstk = 0 | edh = 4.85246964694276 | epot = -209.585420170693 | etot = -166.986431775358
+175300  ekin = 18.6570501062347 |  erot = 21.6064858236535 | edyn = 40.2635359298882 | ebond = 7.41414691178461 | eexcv = 0 | estk = -138.372068234224 | ehbond = -56.0129933906507 | exstk = -26.2753561039448 | ecoaxstk = 0 | edh = 4.78327403499367 | epot = -208.462996782041 | etot = -168.199460852153
+175400  ekin = 21.1888101748764 |  erot = 21.2121424350828 | edyn = 42.4009526099592 | ebond = 5.89957371959487 | eexcv = 0 | estk = -134.17539237404 | ehbond = -58.0392694868936 | exstk = -26.3645079537078 | ecoaxstk = 0 | edh = 4.72664460928327 | epot = -207.952951485763 | etot = -165.551998875804
+175500  ekin = 21.4079479427783 |  erot = 20.3857488310139 | edyn = 41.7936967737922 | ebond = 6.19369372470255 | eexcv = 0 | estk = -137.814152622308 | ehbond = -59.4249935816237 | exstk = -24.2770080611241 | ecoaxstk = 0 | edh = 4.74701613369629 | epot = -210.575444406657 | etot = -168.781747632864
+175600  ekin = 19.4806851194333 |  erot = 20.6684605796085 | edyn = 40.1491456990418 | ebond = 6.15611727158261 | eexcv = 0 | estk = -135.064487520375 | ehbond = -57.0844803811625 | exstk = -27.02219302166 | ecoaxstk = 0 | edh = 4.70603365191946 | epot = -208.309009999695 | etot = -168.159864300654
+175700  ekin = 23.0022531369989 |  erot = 22.4211402283523 | edyn = 45.4233933653512 | ebond = 6.16175664646674 | eexcv = 0 | estk = -137.070093531724 | ehbond = -58.3811452178631 | exstk = -26.4729904731712 | ecoaxstk = 0 | edh = 4.69554296817897 | epot = -211.066929608113 | etot = -165.643536242762
+175800  ekin = 22.9785067095333 |  erot = 22.7312584316344 | edyn = 45.7097651411677 | ebond = 6.93358311414064 | eexcv = 0 | estk = -135.470434827066 | ehbond = -57.1509924603817 | exstk = -23.9922120846381 | ecoaxstk = 0 | edh = 4.66785983272125 | epot = -205.012196425224 | etot = -159.302431284056
+175900  ekin = 22.545493819743 |  erot = 24.3082417620349 | edyn = 46.8537355817779 | ebond = 7.8241720372186 | eexcv = 0 | estk = -135.414461813724 | ehbond = -58.5390037662669 | exstk = -25.2705692245414 | ecoaxstk = 0 | edh = 4.70060630894991 | epot = -206.699256458364 | etot = -159.845520876586
+176000  ekin = 21.8424438582245 |  erot = 21.2222618438778 | edyn = 43.0647057021023 | ebond = 7.13346973506494 | eexcv = 0 | estk = -134.553701764867 | ehbond = -57.9479858489512 | exstk = -26.0653724115738 | ecoaxstk = 0 | edh = 4.70430288193258 | epot = -206.729287408394 | etot = -163.664581706292
+176100  ekin = 23.8184221792191 |  erot = 20.2374540391398 | edyn = 44.0558762183589 | ebond = 6.81099467862352 | eexcv = 0 | estk = -138.574897414095 | ehbond = -55.2531535802067 | exstk = -25.6241609639954 | ecoaxstk = 0 | edh = 4.76841911304478 | epot = -207.872798166629 | etot = -163.81692194827
+176200  ekin = 23.0751324163369 |  erot = 22.5103855507345 | edyn = 45.5855179670713 | ebond = 7.16838699155256 | eexcv = 0 | estk = -135.275870082636 | ehbond = -57.3242133469551 | exstk = -24.0476524295522 | ecoaxstk = 0 | edh = 4.83078216222769 | epot = -204.648566705363 | etot = -159.063048738292
+176300  ekin = 21.0237924703134 |  erot = 23.3829034012603 | edyn = 44.4066958715737 | ebond = 6.67054280408973 | eexcv = 0 | estk = -133.546497274693 | ehbond = -59.1025752672239 | exstk = -26.4704246277558 | ecoaxstk = 0 | edh = 4.75781238921254 | epot = -207.69114197637 | etot = -163.284446104796
+176400  ekin = 22.4136355586862 |  erot = 25.2310363666591 | edyn = 47.6446719253453 | ebond = 6.31679016942251 | eexcv = 0 | estk = -137.358191420675 | ehbond = -55.3036684360117 | exstk = -26.2972924297946 | ecoaxstk = 0 | edh = 4.82659403595424 | epot = -207.815768081104 | etot = -160.171096155759
+176500  ekin = 24.1210033208405 |  erot = 23.7351593559773 | edyn = 47.8561626768178 | ebond = 6.96414089507775 | eexcv = 0 | estk = -138.647200051322 | ehbond = -58.4440592481654 | exstk = -24.2458431656093 | ecoaxstk = 0 | edh = 4.89058231899562 | epot = -209.482379251023 | etot = -161.626216574206
+176600  ekin = 23.2539596328434 |  erot = 21.3984873824802 | edyn = 44.6524470153237 | ebond = 6.17211189537296 | eexcv = 0.280437719082929 | estk = -135.163297731951 | ehbond = -56.5483781837276 | exstk = -23.8913794319029 | ecoaxstk = 0 | edh = 4.93240899838434 | epot = -204.218096734741 | etot = -159.565649719417
+176700  ekin = 23.957603004637 |  erot = 23.0973147295209 | edyn = 47.0549177341579 | ebond = 7.09266417974324 | eexcv = 0 | estk = -137.505360028859 | ehbond = -57.5710332746097 | exstk = -24.0226927853293 | ecoaxstk = 0 | edh = 4.89162684628735 | epot = -207.114795062767 | etot = -160.059877328609
+176800  ekin = 22.0785881057577 |  erot = 23.5882565544111 | edyn = 45.6668446601687 | ebond = 7.31797550389 | eexcv = 0 | estk = -137.091190929713 | ehbond = -55.825372238086 | exstk = -24.2014662757219 | ecoaxstk = 0 | edh = 4.90374030189595 | epot = -204.896313637735 | etot = -159.229468977566
+176900  ekin = 20.7594008702588 |  erot = 24.1038217974682 | edyn = 44.863222667727 | ebond = 8.79204197607646 | eexcv = 0 | estk = -135.006885099111 | ehbond = -55.2816793629979 | exstk = -26.4381211982424 | ecoaxstk = 0 | edh = 4.89737457584565 | epot = -203.037269108429 | etot = -158.174046440702
+177000  ekin = 21.895546585569 |  erot = 20.1456702340118 | edyn = 42.0412168195808 | ebond = 6.09624755972839 | eexcv = 0 | estk = -136.980705456627 | ehbond = -56.0883173992926 | exstk = -24.4662137550935 | ecoaxstk = 0 | edh = 4.84083797300204 | epot = -206.598151078283 | etot = -164.556934258702
+177100  ekin = 20.408989935009 |  erot = 25.5294406240651 | edyn = 45.9384305590741 | ebond = 7.20233414007991 | eexcv = 0 | estk = -139.024954969283 | ehbond = -55.518859679048 | exstk = -24.5341079928611 | ecoaxstk = 0 | edh = 4.85870699077197 | epot = -207.01688151034 | etot = -161.078450951266
+177200  ekin = 22.6367798219124 |  erot = 20.7295428931442 | edyn = 43.3663227150566 | ebond = 6.71462279475627 | eexcv = 0 | estk = -138.721556878978 | ehbond = -55.3663187056132 | exstk = -24.5195648404842 | ecoaxstk = 0 | edh = 4.87008193302705 | epot = -207.022735697292 | etot = -163.656412982236
+177300  ekin = 21.9962018408241 |  erot = 21.8502860243282 | edyn = 43.8464878651523 | ebond = 6.90079237780034 | eexcv = 0 | estk = -135.95664130997 | ehbond = -55.5475585481627 | exstk = -25.9963374256628 | ecoaxstk = 0 | edh = 4.74853927750248 | epot = -205.851205628493 | etot = -162.00471776334
+177400  ekin = 21.1043610932971 |  erot = 23.4974225322411 | edyn = 44.6017836255382 | ebond = 8.20764487210226 | eexcv = 0 | estk = -137.105413264148 | ehbond = -56.1803879787745 | exstk = -25.4704717810219 | ecoaxstk = 0 | edh = 4.82477522616329 | epot = -205.723852925679 | etot = -161.122069300141
+177500  ekin = 21.5760142040436 |  erot = 19.8928078458606 | edyn = 41.4688220499042 | ebond = 7.33700309313999 | eexcv = 0 | estk = -140.91017518706 | ehbond = -53.7848605587838 | exstk = -24.7018894566331 | ecoaxstk = 0 | edh = 4.86876915441759 | epot = -207.191152954919 | etot = -165.722330905015
+177600  ekin = 21.4189381528814 |  erot = 21.5946980229344 | edyn = 43.0136361758158 | ebond = 5.9056442830941 | eexcv = 0 | estk = -137.905823098626 | ehbond = -56.8388749296448 | exstk = -22.6876483256988 | ecoaxstk = 0 | edh = 4.83735021997387 | epot = -206.689351850902 | etot = -163.675715675086
+177700  ekin = 22.5945330485938 |  erot = 25.1804091879129 | edyn = 47.7749422365067 | ebond = 6.87280791743678 | eexcv = 0 | estk = -137.605446944624 | ehbond = -58.3219496756975 | exstk = -24.7329161556162 | ecoaxstk = 0 | edh = 4.84173489756999 | epot = -208.945769960931 | etot = -161.170827724425
+177800  ekin = 22.2137602954705 |  erot = 21.0429527151494 | edyn = 43.2567130106199 | ebond = 7.22026165592614 | eexcv = 0 | estk = -133.076217615438 | ehbond = -57.1236999925611 | exstk = -24.4865069915097 | ecoaxstk = 0 | edh = 4.85449500365924 | epot = -202.611667939923 | etot = -159.354954929303
+177900  ekin = 21.2926346467437 |  erot = 22.0472930147169 | edyn = 43.3399276614607 | ebond = 6.82144573300145 | eexcv = 0 | estk = -139.404976118362 | ehbond = -56.9093819917669 | exstk = -23.3380009957939 | ecoaxstk = 0 | edh = 4.85532070394238 | epot = -207.975592668979 | etot = -164.635665007518
+178000  ekin = 23.8703017482349 |  erot = 22.4737176369668 | edyn = 46.3440193852017 | ebond = 7.20279284288814 | eexcv = 0 | estk = -138.02766683611 | ehbond = -56.7190836187982 | exstk = -24.2310460140296 | ecoaxstk = 0 | edh = 4.89239449868768 | epot = -206.882609127362 | etot = -160.538589742161
+178100  ekin = 22.8281282911709 |  erot = 24.2010016590174 | edyn = 47.0291299501884 | ebond = 5.78784381823886 | eexcv = 0 | estk = -136.277836094439 | ehbond = -55.9744091767865 | exstk = -25.2987665385918 | ecoaxstk = 0 | edh = 4.83680291239578 | epot = -206.926365079183 | etot = -159.897235128994
+178200  ekin = 21.6955394519378 |  erot = 22.0581193295516 | edyn = 43.7536587814893 | ebond = 5.92720039825964 | eexcv = 0 | estk = -139.758315954796 | ehbond = -55.196505595604 | exstk = -23.0318202932615 | ecoaxstk = 0 | edh = 4.86236015866848 | epot = -207.197081286733 | etot = -163.443422505244
+178300  ekin = 19.0197675418146 |  erot = 22.0292836481979 | edyn = 41.0490511900125 | ebond = 7.92352070053616 | eexcv = 0 | estk = -137.9158913022 | ehbond = -55.8446588240582 | exstk = -23.2509136843671 | ecoaxstk = 0 | edh = 4.87946207582891 | epot = -204.20848103426 | etot = -163.159429844248
+178400  ekin = 21.9782589746104 |  erot = 22.5413992325425 | edyn = 44.5196582071529 | ebond = 8.55417975701168 | eexcv = 0 | estk = -136.496810699291 | ehbond = -57.283324261192 | exstk = -24.834166078074 | ecoaxstk = 0 | edh = 4.84715689583702 | epot = -205.212964385708 | etot = -160.693306178555
+178500  ekin = 21.2982529104436 |  erot = 23.7673737181614 | edyn = 45.065626628605 | ebond = 5.01302620723425 | eexcv = 0 | estk = -135.788900047668 | ehbond = -57.0558440180945 | exstk = -23.8309436575847 | ecoaxstk = 0 | edh = 4.9661090746472 | epot = -206.696552441466 | etot = -161.630925812861
+178600  ekin = 23.6089983814023 |  erot = 21.2045884342358 | edyn = 44.8135868156381 | ebond = 7.99924886791576 | eexcv = 0 | estk = -137.231243232143 | ehbond = -58.6642928424171 | exstk = -24.8750858878046 | ecoaxstk = 0 | edh = 4.95991576325229 | epot = -207.811457331197 | etot = -162.997870515559
+178700  ekin = 23.395157548152 |  erot = 22.8798353357562 | edyn = 46.2749928839082 | ebond = 7.30355991327418 | eexcv = 0 | estk = -139.619190509039 | ehbond = -56.4482437803814 | exstk = -24.3324285046353 | ecoaxstk = 0 | edh = 4.89044874393426 | epot = -208.205854136847 | etot = -161.930861252939
+178800  ekin = 22.9887607163892 |  erot = 22.5485771308075 | edyn = 45.5373378471967 | ebond = 6.82071056987805 | eexcv = 0 | estk = -139.369296371883 | ehbond = -54.636964281172 | exstk = -25.0952198820731 | ecoaxstk = 0 | edh = 4.83871597646067 | epot = -207.442053988789 | etot = -161.904716141593
+178900  ekin = 21.9928384254731 |  erot = 24.4205305700168 | edyn = 46.4133689954898 | ebond = 7.08923937024496 | eexcv = 0 | estk = -136.065436039322 | ehbond = -58.0339091866216 | exstk = -23.589688237835 | ecoaxstk = 0 | edh = 4.83292787493129 | epot = -205.766866218602 | etot = -159.353497223112
+179000  ekin = 23.5408714192684 |  erot = 23.2883766093229 | edyn = 46.8292480285913 | ebond = 5.699121793242 | eexcv = 0 | estk = -136.364967597887 | ehbond = -59.0872470408318 | exstk = -23.7276734190662 | ecoaxstk = 0 | edh = 4.78213663433471 | epot = -208.698629630208 | etot = -161.869381601617
+179100  ekin = 24.0907326131383 |  erot = 22.1098711998734 | edyn = 46.2006038130117 | ebond = 6.50947735752055 | eexcv = 0 | estk = -136.973116564479 | ehbond = -54.4703410693087 | exstk = -24.2026571304491 | ecoaxstk = 0 | edh = 4.81165618588331 | epot = -204.324981220833 | etot = -158.124377407821
+179200  ekin = 22.6599855065914 |  erot = 21.1044532499784 | edyn = 43.7644387565698 | ebond = 7.83012879375723 | eexcv = 0 | estk = -136.999769971286 | ehbond = -59.0633514413095 | exstk = -22.5434991922054 | ecoaxstk = 0 | edh = 4.85365410067696 | epot = -205.922837710367 | etot = -162.158398953797
+179300  ekin = 21.4255912938963 |  erot = 21.2771542511837 | edyn = 42.70274554508 | ebond = 7.08613968108746 | eexcv = 0 | estk = -138.379743702381 | ehbond = -53.8531497724079 | exstk = -26.411626520583 | ecoaxstk = 0 | edh = 4.81814809014251 | epot = -206.740232224142 | etot = -164.037486679062
+179400  ekin = 21.5715773426285 |  erot = 24.8243821085787 | edyn = 46.3959594512072 | ebond = 5.34148100343964 | eexcv = 0.00921119181848363 | estk = -138.269504232791 | ehbond = -59.0790929905835 | exstk = -24.72859795283 | ecoaxstk = 0 | edh = 4.90272877323459 | epot = -211.823774207711 | etot = -165.427814756504
+179500  ekin = 21.83346883763 |  erot = 22.4351148686251 | edyn = 44.2685837062551 | ebond = 6.59604422001133 | eexcv = 0 | estk = -138.817687022444 | ehbond = -54.7455334086144 | exstk = -24.321925197463 | ecoaxstk = 0 | edh = 4.94642282532192 | epot = -206.342678583188 | etot = -162.074094876933
+179600  ekin = 20.1745663468681 |  erot = 22.5970448425615 | edyn = 42.7716111894296 | ebond = 7.7141887408452 | eexcv = 0 | estk = -135.583218194307 | ehbond = -55.4606075768294 | exstk = -26.6537001765102 | ecoaxstk = 0 | edh = 4.78865523873479 | epot = -205.194681968066 | etot = -162.423070778637
+179700  ekin = 21.141917315064 |  erot = 24.7946558024699 | edyn = 45.9365731175339 | ebond = 7.72835172053719 | eexcv = 0 | estk = -139.62323247364 | ehbond = -57.7155017955696 | exstk = -24.4043245783228 | ecoaxstk = 0 | edh = 4.81286249921763 | epot = -209.201844627778 | etot = -163.265271510244
+179800  ekin = 23.2082685615684 |  erot = 25.0870132308531 | edyn = 48.2952817924215 | ebond = 7.30225044374077 | eexcv = 0 | estk = -140.305293606814 | ehbond = -57.755243234355 | exstk = -25.1518167773626 | ecoaxstk = 0 | edh = 4.85716509653357 | epot = -211.052938078257 | etot = -162.757656285835
+179900  ekin = 22.555243739502 |  erot = 18.6366130242863 | edyn = 41.1918567637883 | ebond = 6.57693179459573 | eexcv = 0 | estk = -136.346523528801 | ehbond = -56.930611546398 | exstk = -25.2858101057887 | ecoaxstk = 0 | edh = 4.80076254126023 | epot = -207.185250845132 | etot = -165.993394081344
+180000  ekin = 22.7165940376359 |  erot = 21.4374080821054 | edyn = 44.1540021197412 | ebond = 6.3290424899578 | eexcv = 0 | estk = -138.069820168075 | ehbond = -56.1892025621303 | exstk = -24.8677755403762 | ecoaxstk = 0 | edh = 4.75635348706663 | epot = -208.041402293558 | etot = -163.887400173816
+180100  ekin = 21.9026608987774 |  erot = 23.4406196382515 | edyn = 45.3432805370289 | ebond = 7.28267623976304 | eexcv = 0 | estk = -137.823935207321 | ehbond = -55.2744913121874 | exstk = -24.7068695511777 | ecoaxstk = 0 | edh = 4.69736315135622 | epot = -205.825256679567 | etot = -160.481976142538
+180200  ekin = 21.3068801462993 |  erot = 21.6880404583946 | edyn = 42.9949206046939 | ebond = 7.08591017477831 | eexcv = 0 | estk = -135.608237058425 | ehbond = -57.0389469048881 | exstk = -24.347149257247 | ecoaxstk = 0 | edh = 4.71095439507321 | epot = -205.197468650709 | etot = -162.202548046015
+180300  ekin = 20.0097447185216 |  erot = 23.4281088300621 | edyn = 43.4378535485837 | ebond = 5.93731438725899 | eexcv = 0 | estk = -135.200253267047 | ehbond = -55.7931822294122 | exstk = -25.5891984716907 | ecoaxstk = 0 | edh = 4.77135537183967 | epot = -205.873964209052 | etot = -162.436110660468
+180400  ekin = 24.5758480429984 |  erot = 23.7830142608784 | edyn = 48.3588623038768 | ebond = 6.25161180228404 | eexcv = 0 | estk = -136.491009705405 | ehbond = -56.1663007225606 | exstk = -26.1795813165908 | ecoaxstk = 0 | edh = 4.83886178411268 | epot = -207.746418158159 | etot = -159.387555854282
+180500  ekin = 21.7736605164629 |  erot = 25.3046433757944 | edyn = 47.0783038922573 | ebond = 6.3295818143341 | eexcv = 0 | estk = -138.612953462281 | ehbond = -55.4830476041046 | exstk = -24.2585914015633 | ecoaxstk = 0 | edh = 4.78095186288003 | epot = -207.244058790735 | etot = -160.165754898477
+180600  ekin = 21.2187114155182 |  erot = 20.8252699932934 | edyn = 42.0439814088117 | ebond = 7.01785750317337 | eexcv = 0 | estk = -136.615556303322 | ehbond = -58.1958486018535 | exstk = -25.98629919321 | ecoaxstk = 0 | edh = 4.75549620112241 | epot = -209.02435039409 | etot = -166.980368985278
+180700  ekin = 21.8646762810554 |  erot = 21.0838486722315 | edyn = 42.9485249532869 | ebond = 7.35301018895761 | eexcv = 0 | estk = -134.357663464305 | ehbond = -59.770118131533 | exstk = -24.3216645514368 | ecoaxstk = 0 | edh = 4.77181140909218 | epot = -206.324624549225 | etot = -163.376099595938
+180800  ekin = 23.1869858838723 |  erot = 20.9260294886554 | edyn = 44.1130153725277 | ebond = 6.26478900108979 | eexcv = 0 | estk = -135.082172568339 | ehbond = -54.7551044712537 | exstk = -23.7138079956812 | ecoaxstk = 0 | edh = 4.75885785869788 | epot = -202.527438175486 | etot = -158.414422802959
+180900  ekin = 27.9160014064251 |  erot = 22.7652837462864 | edyn = 50.6812851527115 | ebond = 7.5841793102275 | eexcv = 0 | estk = -135.296919093226 | ehbond = -53.5984545111003 | exstk = -24.6447430481513 | ecoaxstk = 0 | edh = 4.69969108893965 | epot = -201.25624625331 | etot = -150.574961100599
+181000  ekin = 25.0151317476259 |  erot = 22.379457155655 | edyn = 47.3945889032809 | ebond = 8.03923567715533 | eexcv = 0 | estk = -135.893030422499 | ehbond = -54.7113201502267 | exstk = -24.3050962584281 | ecoaxstk = 0 | edh = 4.76584510677403 | epot = -202.104366047225 | etot = -154.709777143944
+181100  ekin = 24.920693246159 |  erot = 23.2023348756328 | edyn = 48.1230281217918 | ebond = 7.01252295128457 | eexcv = 0 | estk = -136.397308290114 | ehbond = -57.5334204921362 | exstk = -23.847417532245 | ecoaxstk = 0 | edh = 4.83824196918411 | epot = -205.927381394026 | etot = -157.804353272234
+181200  ekin = 23.0628749053776 |  erot = 23.5540268933431 | edyn = 46.6169017987207 | ebond = 7.11985105636151 | eexcv = 0 | estk = -139.956872401002 | ehbond = -58.2325357935739 | exstk = -24.9643019885782 | ecoaxstk = 0 | edh = 4.83650014383119 | epot = -211.197358982962 | etot = -164.580457184241
+181300  ekin = 21.1158429501773 |  erot = 21.3578903102324 | edyn = 42.4737332604097 | ebond = 7.65648392685973 | eexcv = 0 | estk = -138.033592822328 | ehbond = -56.3197797135926 | exstk = -25.1931174474456 | ecoaxstk = 0 | edh = 4.85695666323229 | epot = -207.033049393274 | etot = -164.559316132864
+181400  ekin = 20.3758344812977 |  erot = 23.0432057196948 | edyn = 43.4190402009925 | ebond = 7.5536195406865 | eexcv = 0 | estk = -139.870979379843 | ehbond = -57.3410352086563 | exstk = -22.835320733444 | ecoaxstk = 0 | edh = 4.90185824198643 | epot = -207.59185753927 | etot = -164.172817338278
+181500  ekin = 19.9320266975564 |  erot = 21.8413119010673 | edyn = 41.7733385986238 | ebond = 7.11511784606102 | eexcv = 0 | estk = -139.089343486397 | ehbond = -55.9401514269007 | exstk = -23.4063088498064 | ecoaxstk = 0 | edh = 4.88729403753868 | epot = -206.433391879504 | etot = -164.660053280881
+181600  ekin = 20.9716366864794 |  erot = 22.5415961741658 | edyn = 43.5132328606452 | ebond = 7.39161924224214 | eexcv = 0 | estk = -136.863597769482 | ehbond = -60.8814759559446 | exstk = -24.0810843434983 | ecoaxstk = 0 | edh = 4.87178237594069 | epot = -209.562756450742 | etot = -166.049523590097
+181700  ekin = 21.7157082286026 |  erot = 23.7273285185274 | edyn = 45.44303674713 | ebond = 6.92791407961908 | eexcv = 0 | estk = -138.195541779697 | ehbond = -56.9429531958832 | exstk = -23.618972569843 | ecoaxstk = 0 | edh = 4.9383653994898 | epot = -206.891188066314 | etot = -161.448151319184
+181800  ekin = 24.1757359800696 |  erot = 21.6262426060513 | edyn = 45.801978586121 | ebond = 5.99674661151905 | eexcv = 0 | estk = -138.329743563404 | ehbond = -58.7717084084013 | exstk = -24.9504459277726 | ecoaxstk = 0 | edh = 4.94308154013868 | epot = -211.11206974792 | etot = -165.310091161799
+181900  ekin = 20.0379237580793 |  erot = 22.8808679314559 | edyn = 42.9187916895352 | ebond = 8.27300405532964 | eexcv = 0.0437298080067513 | estk = -140.306398374499 | ehbond = -57.8781367037341 | exstk = -22.8663005537319 | ecoaxstk = 0 | edh = 5.01219217482091 | epot = -207.721909593808 | etot = -164.803117904273
+182000  ekin = 23.1949744764913 |  erot = 22.9610888181658 | edyn = 46.1560632946571 | ebond = 6.96982864962565 | eexcv = 0 | estk = -136.990210714161 | ehbond = -59.1353574259144 | exstk = -24.5432973606278 | ecoaxstk = 0 | edh = 4.90165783190714 | epot = -208.79737901917 | etot = -162.641315724513
+182100  ekin = 22.4771216362602 |  erot = 24.2280196911337 | edyn = 46.7051413273939 | ebond = 6.48099522731717 | eexcv = 0 | estk = -137.741370937721 | ehbond = -58.9517285110732 | exstk = -23.1303191057077 | ecoaxstk = 0 | edh = 4.83704983090569 | epot = -208.505373496279 | etot = -161.800232168885
+182200  ekin = 21.28138394056 |  erot = 24.0359090306478 | edyn = 45.3172929712078 | ebond = 6.84216549815818 | eexcv = 0 | estk = -138.965567123345 | ehbond = -56.7994555778111 | exstk = -23.8012014174815 | ecoaxstk = 0 | edh = 4.82385558608999 | epot = -207.90020303439 | etot = -162.582910063182
+182300  ekin = 23.6500065053714 |  erot = 21.4252371466116 | edyn = 45.075243651983 | ebond = 6.95318949904901 | eexcv = 0 | estk = -138.815732473869 | ehbond = -56.1641413435264 | exstk = -22.7843708812751 | ecoaxstk = 0 | edh = 4.9144537641906 | epot = -205.896601435431 | etot = -160.821357783448
+182400  ekin = 19.4660033944884 |  erot = 22.6229556994437 | edyn = 42.0889590939321 | ebond = 6.86977475360533 | eexcv = 0 | estk = -138.806331710417 | ehbond = -54.8409629614735 | exstk = -24.3151187406002 | ecoaxstk = 0 | edh = 4.85676326343864 | epot = -206.235875395447 | etot = -164.146916301515
+182500  ekin = 22.5013616973466 |  erot = 23.3380519392365 | edyn = 45.8394136365832 | ebond = 6.29661893158755 | eexcv = 0 | estk = -138.798938387536 | ehbond = -57.7377229643105 | exstk = -25.2823324838001 | ecoaxstk = 0 | edh = 4.81749350025747 | epot = -210.704881403801 | etot = -164.865467767218
+182600  ekin = 21.4166089332521 |  erot = 22.2455257216533 | edyn = 43.6621346549053 | ebond = 6.32393138718146 | eexcv = 0 | estk = -136.60642207167 | ehbond = -57.7748101945646 | exstk = -23.5347962500429 | ecoaxstk = 0 | edh = 4.84761871070003 | epot = -206.744478418396 | etot = -163.082343763491
+182700  ekin = 20.8830667729884 |  erot = 24.5464023187198 | edyn = 45.4294690917083 | ebond = 6.81429358855994 | eexcv = 0 | estk = -138.865290672056 | ehbond = -56.2066126799453 | exstk = -23.6578811596637 | ecoaxstk = 0 | edh = 4.90005400091763 | epot = -207.015436922188 | etot = -161.58596783048
+182800  ekin = 20.874082702941 |  erot = 20.8289202796454 | edyn = 41.7030029825863 | ebond = 7.30254360632186 | eexcv = 0 | estk = -137.064768838053 | ehbond = -57.6043517635898 | exstk = -24.3042086839403 | ecoaxstk = 0 | edh = 4.82616850575115 | epot = -206.844617173511 | etot = -165.141614190924
+182900  ekin = 20.9727500131082 |  erot = 20.4307092666708 | edyn = 41.403459279779 | ebond = 5.85118012913668 | eexcv = 0 | estk = -139.079259363574 | ehbond = -56.0508864521302 | exstk = -23.7741187005562 | ecoaxstk = 0 | edh = 4.88675831698724 | epot = -208.166326070136 | etot = -166.762866790357
+183000  ekin = 22.9598217251354 |  erot = 20.5414613757372 | edyn = 43.5012831008725 | ebond = 8.07119360312849 | eexcv = 0 | estk = -137.715914574249 | ehbond = -58.7351993223043 | exstk = -25.8466265057067 | ecoaxstk = 0 | edh = 4.79508471742186 | epot = -209.43146208171 | etot = -165.930178980837
+183100  ekin = 22.2085137851992 |  erot = 20.5839894460662 | edyn = 42.7925032312654 | ebond = 7.8721243264091 | eexcv = 0 | estk = -136.919191207254 | ehbond = -59.5289837891733 | exstk = -23.9856590388229 | ecoaxstk = 0 | edh = 4.75610032709747 | epot = -207.805609381744 | etot = -165.013106150479
+183200  ekin = 20.0649215105943 |  erot = 20.7954391983576 | edyn = 40.8603607089519 | ebond = 7.83614634825993 | eexcv = 0 | estk = -137.463270670785 | ehbond = -55.2445539716995 | exstk = -24.7578315949441 | ecoaxstk = 0 | edh = 4.79612624882618 | epot = -204.833383640342 | etot = -163.973022931391
+183300  ekin = 22.6214157776289 |  erot = 24.1674710768376 | edyn = 46.7888868544664 | ebond = 7.31119055495323 | eexcv = 0 | estk = -140.905882676262 | ehbond = -55.8909263777383 | exstk = -24.5364230322224 | ecoaxstk = 0 | edh = 4.88823653948715 | epot = -209.133804991782 | etot = -162.344918137315
+183400  ekin = 23.7398688796027 |  erot = 24.4082360853732 | edyn = 48.1481049649759 | ebond = 7.1876773874297 | eexcv = 0 | estk = -140.143958855122 | ehbond = -59.2118850253803 | exstk = -23.2265589601935 | ecoaxstk = 0 | edh = 4.82665895244189 | epot = -210.568066500824 | etot = -162.419961535848
+183500  ekin = 19.4686086094593 |  erot = 21.0590338936729 | edyn = 40.5276425031322 | ebond = 7.69841005589737 | eexcv = 0.000281515841633092 | estk = -138.40837298052 | ehbond = -54.5620800110219 | exstk = -24.7072288832738 | ecoaxstk = 0 | edh = 4.80969323796927 | epot = -205.169297065108 | etot = -164.641654561975
+183600  ekin = 22.7566148243097 |  erot = 22.1310287743825 | edyn = 44.8876435986923 | ebond = 5.91661784451444 | eexcv = 0 | estk = -139.844253156326 | ehbond = -54.304102984129 | exstk = -24.0334373134048 | ecoaxstk = 0 | edh = 4.85091837752236 | epot = -207.414257231823 | etot = -162.526613633131
+183700  ekin = 23.0100983359467 |  erot = 20.7492237620694 | edyn = 43.7593220980161 | ebond = 6.0332219498186 | eexcv = 0 | estk = -136.815828780798 | ehbond = -56.1534080145842 | exstk = -23.0380735057005 | ecoaxstk = 0 | edh = 4.88952525971698 | epot = -205.084563091548 | etot = -161.325240993531
+183800  ekin = 23.1845596818445 |  erot = 23.5448276800081 | edyn = 46.7293873618526 | ebond = 7.35256384633312 | eexcv = 0 | estk = -139.047746860716 | ehbond = -59.5135431523291 | exstk = -23.7153437608568 | ecoaxstk = 0 | edh = 4.89394496759642 | epot = -210.030124959972 | etot = -163.30073759812
+183900  ekin = 22.0373924952194 |  erot = 22.2818923943878 | edyn = 44.3192848896073 | ebond = 6.34994520417599 | eexcv = 0 | estk = -137.390407206138 | ehbond = -55.4535276000634 | exstk = -24.5220166279553 | ecoaxstk = 0 | edh = 4.90271779474707 | epot = -206.113288435234 | etot = -161.794003545627
+184000  ekin = 21.9620605927203 |  erot = 24.1934458723918 | edyn = 46.1555064651122 | ebond = 7.62181986505417 | eexcv = 0 | estk = -140.055237693084 | ehbond = -53.8901566951011 | exstk = -25.0939649219826 | ecoaxstk = 0 | edh = 5.03250913220825 | epot = -206.385030312905 | etot = -160.229523847793
+184100  ekin = 20.8803382259305 |  erot = 23.2258431935735 | edyn = 44.106181419504 | ebond = 6.7291903221118 | eexcv = 0.0451048111419882 | estk = -140.046267704197 | ehbond = -52.6812513058475 | exstk = -23.0106877964344 | ecoaxstk = 0 | edh = 5.06475642359655 | epot = -203.899155249628 | etot = -159.792973830124
+184200  ekin = 22.0355873982006 |  erot = 24.2404897689282 | edyn = 46.2760771671288 | ebond = 7.91592442301133 | eexcv = 0 | estk = -132.983955235011 | ehbond = -58.5673353373833 | exstk = -25.6291950834232 | ecoaxstk = 0 | edh = 4.88887766858085 | epot = -204.375683564225 | etot = -158.099606397096
+184300  ekin = 21.6899558600535 |  erot = 19.0332513191201 | edyn = 40.7232071791736 | ebond = 6.32713981754789 | eexcv = 0 | estk = -138.491136283314 | ehbond = -57.8837075579009 | exstk = -23.4742543541516 | ecoaxstk = 0 | edh = 4.8587365566407 | epot = -208.663221821178 | etot = -167.940014642004
+184400  ekin = 24.6151129702747 |  erot = 22.9177673087163 | edyn = 47.5328802789911 | ebond = 6.02831907661094 | eexcv = 0 | estk = -139.88997235332 | ehbond = -56.0395189215924 | exstk = -22.5803720707354 | ecoaxstk = 0 | edh = 4.85538695992956 | epot = -207.626157309107 | etot = -160.093277030116
+184500  ekin = 23.2384349856021 |  erot = 21.8768837322828 | edyn = 45.115318717885 | ebond = 6.65381022318227 | eexcv = 0 | estk = -137.004443262257 | ehbond = -55.0981833872846 | exstk = -23.1184242807817 | ecoaxstk = 0 | edh = 4.91530526817717 | epot = -203.651935438963 | etot = -158.536616721078
+184600  ekin = 24.9738905618118 |  erot = 22.1378731733596 | edyn = 47.1117637351714 | ebond = 7.4922070724452 | eexcv = 0 | estk = -138.492758926941 | ehbond = -56.3540958607028 | exstk = -24.9791906232419 | ecoaxstk = 0 | edh = 4.9302553165718 | epot = -207.403583021869 | etot = -160.291819286697
+184700  ekin = 23.3003861667447 |  erot = 21.6708892879506 | edyn = 44.9712754546953 | ebond = 7.85296954870865 | eexcv = 0 | estk = -141.659509390119 | ehbond = -54.1906818435678 | exstk = -23.2015997555097 | ecoaxstk = 0 | edh = 4.94376863518282 | epot = -206.255052805305 | etot = -161.28377735061
+184800  ekin = 23.7285993086672 |  erot = 23.3210015607182 | edyn = 47.0496008693854 | ebond = 6.72609492514956 | eexcv = 0 | estk = -140.816411078031 | ehbond = -54.124737496095 | exstk = -23.2749732277543 | ecoaxstk = 0 | edh = 5.01650050054619 | epot = -206.473526376185 | etot = -159.4239255068
+184900  ekin = 21.8248095679373 |  erot = 24.9785764948538 | edyn = 46.8033860627911 | ebond = 6.51131654782029 | eexcv = 0 | estk = -137.135964467373 | ehbond = -57.4473788879887 | exstk = -23.1620657109987 | ecoaxstk = 0 | edh = 4.98752307099721 | epot = -206.246569447543 | etot = -159.443183384752
+185000  ekin = 21.5588577438077 |  erot = 22.6285827281241 | edyn = 44.1874404719318 | ebond = 6.81179523157248 | eexcv = 0 | estk = -138.691943600262 | ehbond = -56.6740446842906 | exstk = -22.3530523334375 | ecoaxstk = 0 | edh = 4.92081213552506 | epot = -205.986433250893 | etot = -161.798992778961
+185100  ekin = 21.0768372692865 |  erot = 23.770973014567 | edyn = 44.8478102838535 | ebond = 7.16102523674914 | eexcv = 0 | estk = -137.68520159158 | ehbond = -56.2878690068748 | exstk = -22.1309712427105 | ecoaxstk = 0 | edh = 4.99642784682369 | epot = -203.946588757592 | etot = -159.098778473739
+185200  ekin = 21.7278037630136 |  erot = 23.720658564658 | edyn = 45.4484623276716 | ebond = 7.50827531023637 | eexcv = 0 | estk = -135.866315030644 | ehbond = -56.7928333597631 | exstk = -22.7986506278994 | ecoaxstk = 0 | edh = 4.95023356893038 | epot = -202.99929013914 | etot = -157.550827811468
+185300  ekin = 23.1030940755364 |  erot = 22.6747028647552 | edyn = 45.7777969402916 | ebond = 7.52315427388223 | eexcv = 0 | estk = -139.637497997644 | ehbond = -56.1886051057437 | exstk = -23.9385562902367 | ecoaxstk = 0 | edh = 4.96569815708055 | epot = -207.275806962662 | etot = -161.49801002237
+185400  ekin = 23.4129039114471 |  erot = 22.179481520344 | edyn = 45.5923854317911 | ebond = 7.42470662337244 | eexcv = 0 | estk = -137.95718272027 | ehbond = -57.0216220922351 | exstk = -24.259793787051 | ecoaxstk = 0 | edh = 5.01652623361497 | epot = -206.797365742569 | etot = -161.204980310778
+185500  ekin = 23.1123834345927 |  erot = 22.8713247532365 | edyn = 45.9837081878292 | ebond = 6.65077054551924 | eexcv = 0 | estk = -138.857296036965 | ehbond = -55.280388457955 | exstk = -24.6876062896609 | ecoaxstk = 0 | edh = 4.95708203987835 | epot = -207.217438199183 | etot = -161.233730011354
+185600  ekin = 22.4463740561382 |  erot = 23.8466360595059 | edyn = 46.2930101156442 | ebond = 7.58162380549618 | eexcv = 0 | estk = -138.977842915111 | ehbond = -57.0876185612838 | exstk = -24.4467770149454 | ecoaxstk = 0 | edh = 4.9099605828643 | epot = -208.02065410298 | etot = -161.727643987336
+185700  ekin = 23.1861025121153 |  erot = 21.7393684455494 | edyn = 44.9254709576646 | ebond = 6.89898277961077 | eexcv = 0 | estk = -137.026260659785 | ehbond = -54.4419595360638 | exstk = -23.9300068006918 | ecoaxstk = 0 | edh = 4.91441628064737 | epot = -203.584827936283 | etot = -158.659356978618
+185800  ekin = 24.3526625294222 |  erot = 20.6597522190911 | edyn = 45.0124147485133 | ebond = 6.92551192872984 | eexcv = 0 | estk = -137.765787417841 | ehbond = -56.3918294426251 | exstk = -24.0925934172421 | ecoaxstk = 0 | edh = 4.92091811867522 | epot = -206.403780230304 | etot = -161.39136548179
+185900  ekin = 23.3369407254476 |  erot = 23.7070011417891 | edyn = 47.0439418672367 | ebond = 6.94108535342694 | eexcv = 0 | estk = -136.275622319207 | ehbond = -58.3193773360848 | exstk = -22.929856213425 | ecoaxstk = 0 | edh = 4.94790297754394 | epot = -205.635867537746 | etot = -158.591925670509
+186000  ekin = 22.7281909961178 |  erot = 21.3942406323557 | edyn = 44.1224316284734 | ebond = 8.15913639442054 | eexcv = 0 | estk = -138.106447928471 | ehbond = -56.3987940561312 | exstk = -24.2388155969944 | ecoaxstk = 0 | edh = 4.87931656480414 | epot = -205.705604622372 | etot = -161.583172993899
+186100  ekin = 24.5208481915391 |  erot = 21.1509079418266 | edyn = 45.6717561333657 | ebond = 5.78975897620803 | eexcv = 0 | estk = -139.244114785606 | ehbond = -53.7596518078916 | exstk = -24.7136409743144 | ecoaxstk = 0 | edh = 4.88608306218162 | epot = -207.041565529423 | etot = -161.369809396057
+186200  ekin = 24.224402565273 |  erot = 21.5023958006876 | edyn = 45.7267983659606 | ebond = 7.0118971352553 | eexcv = 0 | estk = -138.451771026409 | ehbond = -56.2177326074755 | exstk = -24.0630356766716 | ecoaxstk = 0 | edh = 4.91609689439738 | epot = -206.804545280903 | etot = -161.077746914943
+186300  ekin = 20.6491179426497 |  erot = 23.3014958083657 | edyn = 43.9506137510154 | ebond = 6.89476117755031 | eexcv = 0 | estk = -137.936235324813 | ehbond = -55.3059259072471 | exstk = -24.478488317941 | ecoaxstk = 0 | edh = 4.95398105137524 | epot = -205.871907321076 | etot = -161.92129357006
+186400  ekin = 22.5700260176916 |  erot = 22.3183478434953 | edyn = 44.8883738611869 | ebond = 6.46473806458591 | eexcv = 0 | estk = -138.135757307737 | ehbond = -57.481216954799 | exstk = -22.5534337331533 | ecoaxstk = 0 | edh = 4.96724434762344 | epot = -206.73842558348 | etot = -161.850051722293
+186500  ekin = 23.9468040887272 |  erot = 21.7107831222499 | edyn = 45.6575872109771 | ebond = 5.80041179774387 | eexcv = 0 | estk = -141.014638779818 | ehbond = -59.4145657274584 | exstk = -24.2678875833265 | ecoaxstk = 0 | edh = 4.90615654766932 | epot = -213.99052374519 | etot = -168.332936534213
+186600  ekin = 20.5056336957355 |  erot = 23.0384562557633 | edyn = 43.5440899514988 | ebond = 7.6220902650761 | eexcv = 0 | estk = -139.409321194925 | ehbond = -57.4160791360267 | exstk = -23.2578173597892 | ecoaxstk = 0 | edh = 4.87693196682868 | epot = -207.584195458836 | etot = -164.040105507337
+186700  ekin = 22.5813299440288 |  erot = 21.8099676073599 | edyn = 44.3912975513887 | ebond = 7.33392367937476 | eexcv = 0 | estk = -137.078616517146 | ehbond = -59.8601402445794 | exstk = -23.6333386211411 | ecoaxstk = 0 | edh = 4.86059683908729 | epot = -208.377574864405 | etot = -163.986277313016
+186800  ekin = 22.032513019045 |  erot = 21.096219208439 | edyn = 43.128732227484 | ebond = 6.81544786396237 | eexcv = 0 | estk = -137.859254816701 | ehbond = -56.4642453085675 | exstk = -26.2850950456088 | ecoaxstk = 0 | edh = 4.81852738566864 | epot = -208.974619921247 | etot = -165.845887693762
+186900  ekin = 20.312197385334 |  erot = 22.049579940049 | edyn = 42.3617773253829 | ebond = 6.4955976838548 | eexcv = 0.0710414230451826 | estk = -134.77632334286 | ehbond = -59.2435812415814 | exstk = -25.7066176022122 | ecoaxstk = 0 | edh = 4.78744471802804 | epot = -208.372438361725 | etot = -166.010661036342
+187000  ekin = 24.749243472992 |  erot = 19.9846367315387 | edyn = 44.7338802045306 | ebond = 6.78848726726234 | eexcv = 0 | estk = -142.500262043602 | ehbond = -55.88543103933 | exstk = -23.9138559919143 | ecoaxstk = 0 | edh = 4.87830590561356 | epot = -210.63275590197 | etot = -165.89887569744
+187100  ekin = 23.689476794877 |  erot = 21.7488451703399 | edyn = 45.4383219652169 | ebond = 6.16667768336676 | eexcv = 0 | estk = -139.440188095005 | ehbond = -58.4620302728254 | exstk = -24.6792231265359 | ecoaxstk = 0 | edh = 4.81320062973349 | epot = -211.601563181266 | etot = -166.163241216049
+187200  ekin = 22.2407185114312 |  erot = 22.1393761278052 | edyn = 44.3800946392364 | ebond = 6.91861216753987 | eexcv = 0 | estk = -137.248736647255 | ehbond = -57.210967957835 | exstk = -24.1147516262227 | ecoaxstk = 0 | edh = 4.78603474779934 | epot = -206.869809315973 | etot = -162.489714676737
+187300  ekin = 21.5285439437231 |  erot = 19.2716057822751 | edyn = 40.8001497259982 | ebond = 6.80246909447412 | eexcv = 0.00171891222641363 | estk = -136.589294291345 | ehbond = -56.3111977889328 | exstk = -24.9941294752322 | ecoaxstk = 0 | edh = 4.80605709421263 | epot = -206.284376454597 | etot = -165.484226728599
+187400  ekin = 20.5609395878296 |  erot = 21.6008114547359 | edyn = 42.1617510425654 | ebond = 7.55097949562967 | eexcv = 0 | estk = -136.319360155209 | ehbond = -59.8941642015432 | exstk = -23.6229435123262 | ecoaxstk = 0 | edh = 4.75450468953726 | epot = -207.530983683912 | etot = -165.369232641346
+187500  ekin = 22.5478497729417 |  erot = 25.7741824235717 | edyn = 48.3220321965135 | ebond = 6.30391936413806 | eexcv = 0 | estk = -137.065588925079 | ehbond = -57.151534536112 | exstk = -26.1955699789138 | ecoaxstk = 0 | edh = 4.75090888790806 | epot = -209.357865188059 | etot = -161.035832991545
+187600  ekin = 23.213568686546 |  erot = 21.4570495669798 | edyn = 44.6706182535258 | ebond = 6.43086347754359 | eexcv = 0 | estk = -136.703067155599 | ehbond = -55.7161616206274 | exstk = -25.4758674085227 | ecoaxstk = 0 | edh = 4.75470405690785 | epot = -206.709528650297 | etot = -162.038910396771
+187700  ekin = 22.8602359075807 |  erot = 22.1460789990408 | edyn = 45.0063149066215 | ebond = 7.30419095981955 | eexcv = 0 | estk = -135.94821171431 | ehbond = -55.7584316162585 | exstk = -25.6512066428433 | ecoaxstk = 0 | edh = 4.76456925168123 | epot = -205.289089761911 | etot = -160.28277485529
+187800  ekin = 24.5375404632295 |  erot = 21.1138225389284 | edyn = 45.651363002158 | ebond = 6.66310048518603 | eexcv = 0 | estk = -135.454517088382 | ehbond = -54.3751875062217 | exstk = -25.1411748872749 | ecoaxstk = 0 | edh = 4.74778133313885 | epot = -203.559997663554 | etot = -157.908634661396
+187900  ekin = 20.8365379528585 |  erot = 21.9454314485657 | edyn = 42.7819694014242 | ebond = 7.14697000472044 | eexcv = 0 | estk = -136.252078000873 | ehbond = -55.0338436498614 | exstk = -25.7043563571882 | ecoaxstk = 0 | edh = 4.75028400249801 | epot = -205.093024000705 | etot = -162.31105459928
+188000  ekin = 24.6618813288363 |  erot = 22.893431938123 | edyn = 47.5553132669593 | ebond = 6.95042024602011 | eexcv = 0 | estk = -134.699405191421 | ehbond = -57.7699081388891 | exstk = -24.8852587788443 | ecoaxstk = 0 | edh = 4.79321552579743 | epot = -205.610936337337 | etot = -158.055623070377
+188100  ekin = 24.4524362289165 |  erot = 21.1783867512674 | edyn = 45.6308229801839 | ebond = 6.31596036936259 | eexcv = 0.0634470973988946 | estk = -136.728564399736 | ehbond = -52.1174263043345 | exstk = -23.7001775481856 | ecoaxstk = 0 | edh = 4.93660717779427 | epot = -201.2301536077 | etot = -155.599330627516
+188200  ekin = 25.1613525572837 |  erot = 24.6484259227079 | edyn = 49.8097784799916 | ebond = 6.45402545543979 | eexcv = 0 | estk = -137.760806386153 | ehbond = -54.043437080146 | exstk = -24.4247955657424 | ecoaxstk = 0 | edh = 4.89948679261652 | epot = -204.875526783985 | etot = -155.065748303993
+188300  ekin = 24.4095176840353 |  erot = 21.705052467982 | edyn = 46.1145701520173 | ebond = 7.1063028197209 | eexcv = 0 | estk = -136.504403408 | ehbond = -55.6857357173999 | exstk = -24.7544312967117 | ecoaxstk = 0 | edh = 4.91567356857588 | epot = -204.922594033815 | etot = -158.808023881798
+188400  ekin = 19.7871009499276 |  erot = 23.279780919677 | edyn = 43.0668818696046 | ebond = 7.47659161845281 | eexcv = 0 | estk = -138.903046947383 | ehbond = -57.8639127483541 | exstk = -23.9438903435634 | ecoaxstk = 0 | edh = 4.92459794175821 | epot = -208.309660479089 | etot = -165.242778609485
+188500  ekin = 20.5354832877374 |  erot = 22.3166813794212 | edyn = 42.8521646671586 | ebond = 7.56044227521487 | eexcv = 0 | estk = -139.841402687108 | ehbond = -57.1078908269705 | exstk = -22.2748461154455 | ecoaxstk = 0 | edh = 4.94279985794586 | epot = -206.720897496364 | etot = -163.868732829205
+188600  ekin = 22.3118806378851 |  erot = 21.8350588470289 | edyn = 44.146939484914 | ebond = 7.90120219381038 | eexcv = 0 | estk = -141.019761439247 | ehbond = -56.7232094544387 | exstk = -23.796779329913 | ecoaxstk = 0 | edh = 4.90870536281359 | epot = -208.729842666975 | etot = -164.582903182061
+188700  ekin = 21.0426291259523 |  erot = 19.1322769882045 | edyn = 40.1749061141567 | ebond = 6.96040471483874 | eexcv = 0 | estk = -138.980672360927 | ehbond = -54.3787728558647 | exstk = -24.6733533226731 | ecoaxstk = 0 | edh = 4.89790958067217 | epot = -206.174484243954 | etot = -165.999578129797
+188800  ekin = 22.2026392694623 |  erot = 22.7609306761033 | edyn = 44.9635699455656 | ebond = 7.94820874179854 | eexcv = 0 | estk = -139.217666854252 | ehbond = -55.9475539570735 | exstk = -23.974811965145 | ecoaxstk = 0 | edh = 4.87520221170566 | epot = -206.316621822967 | etot = -161.353051877401
+188900  ekin = 22.7036898609836 |  erot = 21.0950881058491 | edyn = 43.7987779668326 | ebond = 6.76233174429128 | eexcv = 0 | estk = -138.394639513628 | ehbond = -54.6864239957288 | exstk = -23.7862612359746 | ecoaxstk = 0 | edh = 4.87176274208483 | epot = -205.233230258956 | etot = -161.434452292123
+189000  ekin = 22.5938457255682 |  erot = 18.9625344732608 | edyn = 41.556380198829 | ebond = 7.68569635089464 | eexcv = 0 | estk = -135.69963832447 | ehbond = -56.6261315526846 | exstk = -25.0764574469561 | ecoaxstk = 0 | edh = 4.76953904415845 | epot = -204.946991929057 | etot = -163.390611730228
+189100  ekin = 21.0418209486074 |  erot = 22.0943747231627 | edyn = 43.1361956717701 | ebond = 7.71893013691614 | eexcv = 0 | estk = -137.339660109138 | ehbond = -57.7796968041065 | exstk = -25.2885747063444 | ecoaxstk = 0 | edh = 4.71983233275081 | epot = -207.969169149922 | etot = -164.832973478152
+189200  ekin = 21.8922457388869 |  erot = 21.1345858329665 | edyn = 43.0268315718533 | ebond = 6.56991113432788 | eexcv = 0 | estk = -138.603017126911 | ehbond = -54.8466408242602 | exstk = -23.9347134112695 | ecoaxstk = 0 | edh = 4.73100136039532 | epot = -206.083458867717 | etot = -163.056627295864
+189300  ekin = 23.2480127515468 |  erot = 21.5423067780712 | edyn = 44.7903195296179 | ebond = 6.90605191730556 | eexcv = 0 | estk = -137.366632604164 | ehbond = -58.224712214403 | exstk = -24.123825731422 | ecoaxstk = 0 | edh = 4.76392473359608 | epot = -208.045193899087 | etot = -163.25487436947
+189400  ekin = 21.1433758832445 |  erot = 23.1711031253075 | edyn = 44.3144790085521 | ebond = 6.36886524589805 | eexcv = 0 | estk = -137.71548416178 | ehbond = -57.2815557781416 | exstk = -25.7559896132179 | ecoaxstk = 0 | edh = 4.80069025114773 | epot = -209.583474056093 | etot = -165.268995047541
+189500  ekin = 20.631522030888 |  erot = 21.5452349379887 | edyn = 42.1767569688767 | ebond = 7.40348382690011 | eexcv = 0 | estk = -134.330190205389 | ehbond = -59.4673227790868 | exstk = -24.7785235391879 | ecoaxstk = 0 | edh = 4.81347616151362 | epot = -206.35907653525 | etot = -164.182319566373
+189600  ekin = 22.6516519270617 |  erot = 22.3554406694149 | edyn = 45.0070925964766 | ebond = 7.21123367695357 | eexcv = 0 | estk = -138.611189214951 | ehbond = -57.0623631736491 | exstk = -25.0271063721522 | ecoaxstk = 0 | edh = 4.86797445346033 | epot = -208.621450630339 | etot = -163.614358033862
+189700  ekin = 21.4075230367196 |  erot = 21.7671928057783 | edyn = 43.1747158424979 | ebond = 5.29664523933104 | eexcv = 0 | estk = -134.531439214237 | ehbond = -57.8327315729056 | exstk = -24.9031601374263 | ecoaxstk = 0 | edh = 4.798386338365 | epot = -207.172299346873 | etot = -163.997583504375
+189800  ekin = 22.7934495443337 |  erot = 18.1253860610262 | edyn = 40.91883560536 | ebond = 5.92413567045429 | eexcv = 0 | estk = -138.043427106867 | ehbond = -55.3637429385141 | exstk = -25.2281193548769 | ecoaxstk = 0 | edh = 4.91209298417043 | epot = -207.799060745634 | etot = -166.880225140274
+189900  ekin = 20.3663388118418 |  erot = 23.883991380073 | edyn = 44.2503301919148 | ebond = 6.45385752369923 | eexcv = 0 | estk = -138.073141665271 | ehbond = -58.6076554517292 | exstk = -22.865653481899 | ecoaxstk = 0 | edh = 4.95278631997738 | epot = -208.139806755223 | etot = -163.889476563308
+190000  ekin = 20.4081487132191 |  erot = 23.3125525249395 | edyn = 43.7207012381586 | ebond = 6.65000628500437 | eexcv = 0 | estk = -136.042171919745 | ehbond = -55.4641195890398 | exstk = -25.558977369902 | ecoaxstk = 0 | edh = 4.82412425646569 | epot = -205.591138337217 | etot = -161.870437099059
+190100  ekin = 21.0750206433498 |  erot = 22.1206618262916 | edyn = 43.1956824696414 | ebond = 8.52502880192237 | eexcv = 0 | estk = -137.171309566743 | ehbond = -58.0411096795465 | exstk = -24.8638456325885 | ecoaxstk = 0 | edh = 4.7233883787943 | epot = -206.827847698161 | etot = -163.63216522852
+190200  ekin = 19.5214935136889 |  erot = 23.6657032644225 | edyn = 43.1871967781114 | ebond = 7.90737612732614 | eexcv = 0 | estk = -139.174430978285 | ehbond = -56.5138961775494 | exstk = -23.7544154406861 | ecoaxstk = 0 | edh = 4.86035069106279 | epot = -206.675015778132 | etot = -163.48781900002
+190300  ekin = 22.1565387993909 |  erot = 21.8235869228621 | edyn = 43.980125722253 | ebond = 6.12887299834924 | eexcv = 0 | estk = -138.842153649567 | ehbond = -54.1916503724093 | exstk = -23.6386669127413 | ecoaxstk = 0 | edh = 4.79170112359293 | epot = -205.751896812775 | etot = -161.771771090522
+190400  ekin = 23.6095139867276 |  erot = 24.0544954968193 | edyn = 47.664009483547 | ebond = 6.74780869382155 | eexcv = 0 | estk = -133.784624067801 | ehbond = -58.7229391174167 | exstk = -25.6995934665507 | ecoaxstk = 0 | edh = 4.80085167455601 | epot = -206.658496283391 | etot = -158.994486799844
+190500  ekin = 23.1876395770321 |  erot = 24.8426054524385 | edyn = 48.0302450294705 | ebond = 6.11570992215903 | eexcv = 0 | estk = -138.672187854915 | ehbond = -56.1099343349317 | exstk = -24.6402835560918 | ecoaxstk = 0 | edh = 4.80170796597921 | epot = -208.5049878578 | etot = -160.47474282833
+190600  ekin = 23.605999823536 |  erot = 22.8715733802676 | edyn = 46.4775732038036 | ebond = 6.27282133838511 | eexcv = 0 | estk = -139.520811143409 | ehbond = -56.5749247819224 | exstk = -24.2087184772942 | ecoaxstk = 0 | edh = 4.82783473533792 | epot = -209.203798328902 | etot = -162.726225125099
+190700  ekin = 19.728325825473 |  erot = 21.635837373917 | edyn = 41.36416319939 | ebond = 7.63092503667482 | eexcv = 0 | estk = -134.243107509826 | ehbond = -56.7049397791905 | exstk = -25.4475885991928 | ecoaxstk = 0 | edh = 4.78583091759995 | epot = -203.978879933934 | etot = -162.614716734544
+190800  ekin = 22.9010796494349 |  erot = 22.3431426878145 | edyn = 45.2442223372494 | ebond = 5.59408442286666 | eexcv = 0 | estk = -137.569968589044 | ehbond = -55.8653550853239 | exstk = -25.2086684003231 | ecoaxstk = 0 | edh = 4.75309994147321 | epot = -208.296807710351 | etot = -163.052585373102
+190900  ekin = 19.9473080043671 |  erot = 22.8358810666188 | edyn = 42.783189070986 | ebond = 7.20156440174351 | eexcv = 0 | estk = -135.608650802681 | ehbond = -59.3989320476261 | exstk = -23.4044994465503 | ecoaxstk = 0 | edh = 4.73899004095988 | epot = -206.471527854154 | etot = -163.688338783168
+191000  ekin = 20.5891447151063 |  erot = 21.3002552715223 | edyn = 41.8893999866287 | ebond = 6.50342896104549 | eexcv = 0 | estk = -138.593438762633 | ehbond = -57.4666431742329 | exstk = -27.1606581301435 | ecoaxstk = 0 | edh = 4.62699315980859 | epot = -212.090317946155 | etot = -170.200917959527
+191100  ekin = 20.6078475741821 |  erot = 21.74734812371 | edyn = 42.3551956978921 | ebond = 6.59452287914007 | eexcv = 0 | estk = -135.289546189061 | ehbond = -54.7471490172201 | exstk = -26.8926127221547 | ecoaxstk = 0 | edh = 4.6271683024362 | epot = -205.70761674686 | etot = -163.352421048968
+191200  ekin = 21.3498115411313 |  erot = 22.4713697946673 | edyn = 43.8211813357986 | ebond = 6.25711570986402 | eexcv = 0 | estk = -135.466914786488 | ehbond = -58.0703347512624 | exstk = -26.1860095918019 | ecoaxstk = 0 | edh = 4.62360903882142 | epot = -208.842534380867 | etot = -165.021353045068
+191300  ekin = 21.4347116749418 |  erot = 22.7350648726214 | edyn = 44.1697765475632 | ebond = 7.12348612028307 | eexcv = 0 | estk = -134.745180781765 | ehbond = -58.2985013876838 | exstk = -25.8550853507054 | ecoaxstk = 0 | edh = 4.66716521554417 | epot = -207.108116184327 | etot = -162.938339636763
+191400  ekin = 23.5630042018435 |  erot = 21.4122548406723 | edyn = 44.9752590425158 | ebond = 7.96423821725218 | eexcv = 0 | estk = -136.463714037939 | ehbond = -58.6727640421545 | exstk = -24.9360996587654 | ecoaxstk = 0 | edh = 4.70273234148486 | epot = -207.405607180122 | etot = -162.430348137606
+191500  ekin = 22.3960937620024 |  erot = 19.9360851633588 | edyn = 42.3321789253612 | ebond = 7.21858139724969 | eexcv = 0 | estk = -137.160844999423 | ehbond = -56.4306429863801 | exstk = -24.9298471385949 | ecoaxstk = 0 | edh = 4.68719500938974 | epot = -206.615558717759 | etot = -164.283379792398
+191600  ekin = 22.5708021012982 |  erot = 20.8889472598779 | edyn = 43.4597493611761 | ebond = 8.56896992351718 | eexcv = 0 | estk = -138.801549309601 | ehbond = -55.8484594753288 | exstk = -25.8059757927318 | ecoaxstk = 0 | edh = 4.75479343828218 | epot = -207.132221215863 | etot = -163.672471854686
+191700  ekin = 24.2549867184085 |  erot = 20.3047314245448 | edyn = 44.5597181429533 | ebond = 6.72656789610247 | eexcv = 0 | estk = -136.776289176824 | ehbond = -58.0337755115027 | exstk = -25.7990344802374 | ecoaxstk = 0 | edh = 4.75314691156012 | epot = -209.129384360902 | etot = -164.569666217948
+191800  ekin = 21.0815835471872 |  erot = 22.6104046209027 | edyn = 43.6919881680899 | ebond = 6.69660789480182 | eexcv = 0 | estk = -137.194470222732 | ehbond = -59.5555516901931 | exstk = -25.9903924177168 | ecoaxstk = 0 | edh = 4.71457725261235 | epot = -211.329229183228 | etot = -167.637241015138
+191900  ekin = 20.5847165635749 |  erot = 22.6777213121649 | edyn = 43.2624378757399 | ebond = 6.06681063302559 | eexcv = 0 | estk = -137.344801293825 | ehbond = -57.0543593874884 | exstk = -25.464958023675 | ecoaxstk = 0 | edh = 4.67369293582849 | epot = -209.123615136135 | etot = -165.861177260395
+192000  ekin = 19.847648102202 |  erot = 21.1704347234188 | edyn = 41.0180828256208 | ebond = 6.01195309514039 | eexcv = 0 | estk = -135.412657596142 | ehbond = -58.0242288697124 | exstk = -25.6056904011539 | ecoaxstk = 0 | edh = 4.60119460919758 | epot = -208.42942916267 | etot = -167.411346337049
+192100  ekin = 21.9265060023034 |  erot = 22.6324197184045 | edyn = 44.5589257207079 | ebond = 6.84285059117545 | eexcv = 0 | estk = -137.393124033707 | ehbond = -58.1182419485298 | exstk = -26.0632946112231 | ecoaxstk = 0 | edh = 4.64201487564758 | epot = -210.089795126637 | etot = -165.530869405929
+192200  ekin = 19.2725238972089 |  erot = 21.7938226674883 | edyn = 41.0663465646972 | ebond = 6.92252229066654 | eexcv = 0 | estk = -136.119538397972 | ehbond = -57.5762998388648 | exstk = -24.9170977239532 | ecoaxstk = 0 | edh = 4.67926303215355 | epot = -207.01115063797 | etot = -165.944804073273
+192300  ekin = 21.4393079653194 |  erot = 20.5267218253869 | edyn = 41.9660297907063 | ebond = 6.40061333014607 | eexcv = 0 | estk = -138.716175115155 | ehbond = -59.1526540687192 | exstk = -25.9833800668819 | ecoaxstk = 0 | edh = 4.6365900546496 | epot = -212.81500586596 | etot = -170.848976075254
+192400  ekin = 20.6349073894538 |  erot = 21.9772365265383 | edyn = 42.6121439159921 | ebond = 7.62194752872301 | eexcv = 0 | estk = -138.669201877056 | ehbond = -57.11833158979 | exstk = -26.8029309729133 | ecoaxstk = 0 | edh = 4.68603559737302 | epot = -210.282481313663 | etot = -167.670337397671
+192500  ekin = 23.1262197272755 |  erot = 23.7157412758794 | edyn = 46.841961003155 | ebond = 7.37671740171119 | eexcv = 0 | estk = -139.833876379768 | ehbond = -56.0054502749152 | exstk = -24.2291504273184 | ecoaxstk = 0 | edh = 4.79065321750817 | epot = -207.901106462782 | etot = -161.059145459627
+192600  ekin = 22.0111236312548 |  erot = 22.0910794466145 | edyn = 44.1022030778693 | ebond = 6.54471619578852 | eexcv = 0 | estk = -138.74966368899 | ehbond = -55.961352390373 | exstk = -23.2028150844584 | ecoaxstk = 0 | edh = 4.83672653854597 | epot = -206.532388429487 | etot = -162.430185351618
+192700  ekin = 22.4604896204203 |  erot = 21.4643890917492 | edyn = 43.9248787121694 | ebond = 7.40210923390062 | eexcv = 0 | estk = -137.093493036813 | ehbond = -53.9345216395131 | exstk = -25.3444192915481 | ecoaxstk = 0 | edh = 4.92391498731531 | epot = -204.046409746659 | etot = -160.121531034489
+192800  ekin = 20.0075499303782 |  erot = 23.4384473340027 | edyn = 43.4459972643808 | ebond = 8.03622947329051 | eexcv = 0.090104989314519 | estk = -138.760813183551 | ehbond = -55.2772885179359 | exstk = -23.9890819924669 | ecoaxstk = 0 | edh = 4.99136795739283 | epot = -204.909481273956 | etot = -161.463484009575
+192900  ekin = 21.0669429080906 |  erot = 19.682956781953 | edyn = 40.7498996900436 | ebond = 8.94221820541344 | eexcv = 0 | estk = -136.98909730415 | ehbond = -54.8957199043808 | exstk = -23.1519024088099 | ecoaxstk = 0 | edh = 4.97758922796405 | epot = -201.116912183963 | etot = -160.367012493919
+193000  ekin = 22.0918665453965 |  erot = 22.1854029391459 | edyn = 44.2772694845425 | ebond = 7.89324901266771 | eexcv = 0 | estk = -137.857162670321 | ehbond = -57.1182412206477 | exstk = -22.9964720472823 | ecoaxstk = 0 | edh = 4.9781287487479 | epot = -205.100498176835 | etot = -160.823228692293
+193100  ekin = 22.4558393103051 |  erot = 22.5740705657796 | edyn = 45.0299098760847 | ebond = 6.66605915271411 | eexcv = 0 | estk = -140.66017440811 | ehbond = -53.7012526768572 | exstk = -23.6717440516655 | ecoaxstk = 0 | edh = 4.91894458990993 | epot = -206.448167394009 | etot = -161.418257517924
+193200  ekin = 21.2558635872188 |  erot = 20.4917137172772 | edyn = 41.7475773044959 | ebond = 8.62394989105936 | eexcv = 0 | estk = -139.518635643241 | ehbond = -55.7296637680855 | exstk = -24.603798734317 | ecoaxstk = 0 | edh = 4.90321927243105 | epot = -206.324928982153 | etot = -164.577351677657
+193300  ekin = 21.1914701671611 |  erot = 24.4658913984389 | edyn = 45.6573615656 | ebond = 7.34094985341842 | eexcv = 0 | estk = -138.007653060293 | ehbond = -56.6009376360362 | exstk = -24.2982586219638 | ecoaxstk = 0 | edh = 4.8663723662662 | epot = -206.699527098609 | etot = -161.042165533009
+193400  ekin = 22.2767815168775 |  erot = 23.1837474417409 | edyn = 45.4605289586184 | ebond = 6.97526097821581 | eexcv = 0 | estk = -137.430062159921 | ehbond = -57.7022213078122 | exstk = -24.2520140924508 | ecoaxstk = 0 | edh = 4.81721865733018 | epot = -207.591817924638 | etot = -162.13128896602
+193500  ekin = 21.6132777227229 |  erot = 21.7438600425007 | edyn = 43.3571377652236 | ebond = 6.28272783015362 | eexcv = 0 | estk = -138.710970422286 | ehbond = -54.8020513160403 | exstk = -25.2501871135535 | ecoaxstk = 0 | edh = 4.77564947513346 | epot = -207.704831546592 | etot = -164.347693781369
+193600  ekin = 23.8352069791383 |  erot = 23.0772277661526 | edyn = 46.9124347452908 | ebond = 7.68216220436405 | eexcv = 0 | estk = -140.455305305176 | ehbond = -55.2433195853203 | exstk = -25.1998009916491 | ecoaxstk = 0 | edh = 4.7417113581306 | epot = -208.47455231965 | etot = -161.56211757436
+193700  ekin = 23.3883128206036 |  erot = 23.8397530084723 | edyn = 47.2280658290759 | ebond = 6.96879559089088 | eexcv = 0 | estk = -138.670391821882 | ehbond = -54.842717168283 | exstk = -25.0308517720071 | ecoaxstk = 0 | edh = 4.67328920915124 | epot = -206.90187596213 | etot = -159.673810133054
+193800  ekin = 23.097560147842 |  erot = 23.1382953439445 | edyn = 46.2358554917865 | ebond = 7.34470167652623 | eexcv = 0 | estk = -135.715368882531 | ehbond = -55.6779709673066 | exstk = -25.692198057452 | ecoaxstk = 0 | edh = 4.62552033166574 | epot = -205.115315899098 | etot = -158.879460407311
+193900  ekin = 23.5795587657367 |  erot = 22.0465810739962 | edyn = 45.6261398397329 | ebond = 7.90542382918945 | eexcv = 0 | estk = -137.887724113086 | ehbond = -59.3512841831545 | exstk = -24.0393906964305 | ecoaxstk = 0 | edh = 4.66718727715548 | epot = -208.705787886326 | etot = -163.079648046593
+194000  ekin = 23.0520691559578 |  erot = 21.4102872926656 | edyn = 44.4623564486234 | ebond = 7.3890754108113 | eexcv = 0 | estk = -139.555597466091 | ehbond = -55.6780370673858 | exstk = -25.4955699810369 | ecoaxstk = 0 | edh = 4.76777379909465 | epot = -208.572355304608 | etot = -164.109998855985
+194100  ekin = 19.6092323379904 |  erot = 21.6641863279845 | edyn = 41.2734186659749 | ebond = 7.80048875832182 | eexcv = 0 | estk = -139.00553588481 | ehbond = -53.953463539256 | exstk = -25.1073135004173 | ecoaxstk = 0 | edh = 4.80342640311438 | epot = -205.462397763047 | etot = -164.188979097072
+194200  ekin = 19.7841363139273 |  erot = 20.8083361791884 | edyn = 40.5924724931158 | ebond = 7.04277271304255 | eexcv = 0 | estk = -134.943145625548 | ehbond = -56.9621321323658 | exstk = -24.4212817979355 | ecoaxstk = 0 | edh = 4.81474898846136 | epot = -204.469037854345 | etot = -163.87656536123
+194300  ekin = 22.5602364319066 |  erot = 22.2139297454689 | edyn = 44.7741661773755 | ebond = 6.2133472261326 | eexcv = 0 | estk = -135.508341562947 | ehbond = -59.2868683650848 | exstk = -24.9978422126811 | ecoaxstk = 0 | edh = 4.76954050802188 | epot = -208.810164406558 | etot = -164.035998229182
+194400  ekin = 19.9281903574914 |  erot = 20.9766639498651 | edyn = 40.9048543073565 | ebond = 7.27910937078052 | eexcv = 0 | estk = -136.845615150576 | ehbond = -58.2925116812923 | exstk = -24.5106064294873 | ecoaxstk = 0 | edh = 4.75219012395024 | epot = -207.617433766625 | etot = -166.712579459268
+194500  ekin = 21.1670410356161 |  erot = 21.6692499203276 | edyn = 42.8362909559437 | ebond = 7.41074145518836 | eexcv = 0 | estk = -139.380500441264 | ehbond = -59.7986378272332 | exstk = -22.9538077522612 | ecoaxstk = 0 | edh = 4.7771519456183 | epot = -209.945052619952 | etot = -167.108761664008
+194600  ekin = 19.8416154569178 |  erot = 23.5118159853539 | edyn = 43.3534314422717 | ebond = 8.61570763562621 | eexcv = 0 | estk = -140.987695051247 | ehbond = -57.3139406688478 | exstk = -24.9713533610911 | ecoaxstk = 0 | edh = 4.77079694416863 | epot = -209.886484501391 | etot = -166.53305305912
+194700  ekin = 21.4881582667992 |  erot = 21.324484923663 | edyn = 42.8126431904622 | ebond = 7.29617528633169 | eexcv = 0 | estk = -138.40579463393 | ehbond = -54.3324187559683 | exstk = -24.814961761192 | ecoaxstk = 0 | edh = 4.86262560573109 | epot = -205.394374259027 | etot = -162.581731068565
+194800  ekin = 23.7283832148806 |  erot = 21.8525921023792 | edyn = 45.5809753172598 | ebond = 6.42610475380232 | eexcv = 0 | estk = -139.274999255068 | ehbond = -56.33218455201 | exstk = -24.9527267764232 | ecoaxstk = 0 | edh = 4.81710564290864 | epot = -209.316700186791 | etot = -163.735724869531
+194900  ekin = 23.9240193733296 |  erot = 20.1134524579922 | edyn = 44.0374718313218 | ebond = 8.15809752762084 | eexcv = 0.0115659117123318 | estk = -140.3804230027 | ehbond = -57.9958727182735 | exstk = -23.4648418710205 | ecoaxstk = 0 | edh = 4.87838901919413 | epot = -208.793085133467 | etot = -164.755613302145
+195000  ekin = 21.9018080462589 |  erot = 21.6711285185611 | edyn = 43.57293656482 | ebond = 7.07621884846998 | eexcv = 0 | estk = -139.356337158221 | ehbond = -56.0807546587982 | exstk = -22.5713718542537 | ecoaxstk = 0 | edh = 4.82892462217005 | epot = -206.103320200633 | etot = -162.530383635813
+195100  ekin = 24.4203815946467 |  erot = 23.3876381788447 | edyn = 47.8080197734915 | ebond = 5.75037436622485 | eexcv = 0 | estk = -141.336638900039 | ehbond = -56.0886434606766 | exstk = -23.0673897272504 | ecoaxstk = 0 | edh = 4.85782823036673 | epot = -209.884469491374 | etot = -162.076449717883
+195200  ekin = 20.1962610947467 |  erot = 20.9193296772149 | edyn = 41.1155907719616 | ebond = 6.69050181101504 | eexcv = 0 | estk = -138.861692211457 | ehbond = -57.5226592002113 | exstk = -23.0422342411443 | ecoaxstk = 0 | edh = 4.86285063451484 | epot = -207.873233207283 | etot = -166.757642435321
+195300  ekin = 21.1413953290375 |  erot = 20.0653875274703 | edyn = 41.2067828565079 | ebond = 7.07513571052557 | eexcv = 0 | estk = -137.368444404854 | ehbond = -55.3898290911588 | exstk = -24.5754509211186 | ecoaxstk = 0 | edh = 4.81461217920436 | epot = -205.443976527401 | etot = -164.237193670893
+195400  ekin = 22.34049128906 |  erot = 21.7635256709873 | edyn = 44.1040169600473 | ebond = 7.60178222828132 | eexcv = 0 | estk = -136.807531532969 | ehbond = -56.5538313822929 | exstk = -24.9249753913428 | ecoaxstk = 0 | edh = 4.80334143409659 | epot = -205.881214644227 | etot = -161.777197684179
+195500  ekin = 24.2799674875053 |  erot = 24.6011832794193 | edyn = 48.8811507669247 | ebond = 7.60908539132461 | eexcv = 0 | estk = -138.770489452118 | ehbond = -56.2954397739357 | exstk = -24.8780529895814 | ecoaxstk = 0 | edh = 4.90780618404503 | epot = -207.427090640265 | etot = -158.545939873341
+195600  ekin = 22.2334603394695 |  erot = 24.207461036116 | edyn = 46.4409213755856 | ebond = 6.69729522907127 | eexcv = 0 | estk = -141.120043004992 | ehbond = -53.1542809241781 | exstk = -23.0644390760433 | ecoaxstk = 0 | edh = 4.91242918178869 | epot = -205.729038594354 | etot = -159.288117218768
+195700  ekin = 25.0675149954882 |  erot = 20.4868815921501 | edyn = 45.5543965876383 | ebond = 6.5047285100945 | eexcv = 0 | estk = -139.031838348768 | ehbond = -56.6835474838719 | exstk = -24.3365619207756 | ecoaxstk = 0 | edh = 4.86462295338056 | epot = -208.682596289941 | etot = -163.128199702302
+195800  ekin = 22.7273647374104 |  erot = 22.8500325657527 | edyn = 45.5773973031631 | ebond = 6.59847087098884 | eexcv = 0 | estk = -136.969602512915 | ehbond = -58.1801766067408 | exstk = -24.4608506701602 | ecoaxstk = 0 | edh = 4.82281551468043 | epot = -208.189343404146 | etot = -162.611946100983
+195900  ekin = 23.280944567367 |  erot = 21.4484498125251 | edyn = 44.7293943798921 | ebond = 7.47241055523751 | eexcv = 0.242292022881348 | estk = -138.093008859095 | ehbond = -54.3977493896819 | exstk = -23.7852805466435 | ecoaxstk = 0 | edh = 4.85361706902476 | epot = -203.707719148277 | etot = -158.978324768385
+196000  ekin = 24.5728684145343 |  erot = 22.0183623045817 | edyn = 46.591230719116 | ebond = 6.19665692669494 | eexcv = 0 | estk = -135.967787124551 | ehbond = -56.643634412436 | exstk = -24.0731894835532 | ecoaxstk = 0 | edh = 4.89962206767469 | epot = -205.588332026171 | etot = -158.997101307055
+196100  ekin = 21.2918343274772 |  erot = 21.6381442773675 | edyn = 42.9299786048447 | ebond = 7.2249454001878 | eexcv = 0 | estk = -136.829188939334 | ehbond = -56.4341550154515 | exstk = -24.4695406216681 | ecoaxstk = 0 | edh = 4.93692280385743 | epot = -205.571016372409 | etot = -162.641037767564
+196200  ekin = 24.0085828367312 |  erot = 23.4494477932439 | edyn = 47.4580306299751 | ebond = 6.89564565800658 | eexcv = 0 | estk = -139.502744977643 | ehbond = -55.5312749468408 | exstk = -23.8730350917623 | ecoaxstk = 0 | edh = 4.99445535894936 | epot = -207.01695399929 | etot = -159.558923369315
+196300  ekin = 23.0455938881092 |  erot = 23.3449551087896 | edyn = 46.3905489968988 | ebond = 7.45281914593823 | eexcv = 0 | estk = -138.328982255155 | ehbond = -55.5406481829049 | exstk = -23.6151579245167 | ecoaxstk = 0 | edh = 4.94560278294514 | epot = -205.086366433693 | etot = -158.695817436794
+196400  ekin = 23.6594397476114 |  erot = 24.3646883065116 | edyn = 48.024128054123 | ebond = 8.30748223202987 | eexcv = 0 | estk = -135.889082532882 | ehbond = -55.8862713488628 | exstk = -24.3226044294895 | ecoaxstk = 0 | edh = 4.88669106993592 | epot = -202.903785009269 | etot = -154.879656955146
+196500  ekin = 24.3387268780302 |  erot = 23.136846056052 | edyn = 47.4755729340822 | ebond = 5.62705694685193 | eexcv = 0 | estk = -140.28242135247 | ehbond = -52.763278016354 | exstk = -24.2558197065997 | ecoaxstk = 0 | edh = 4.94433236172635 | epot = -206.730129766846 | etot = -159.254556832763
+196600  ekin = 23.592145850386 |  erot = 20.1395591128405 | edyn = 43.7317049632266 | ebond = 6.89812205122549 | eexcv = 0 | estk = -139.901006665645 | ehbond = -55.2106784012822 | exstk = -23.6601388798909 | ecoaxstk = 0 | edh = 5.00434790543567 | epot = -206.869353990157 | etot = -163.13764902693
+196700  ekin = 21.2329059999814 |  erot = 19.7013482770344 | edyn = 40.9342542770158 | ebond = 8.00423508956679 | eexcv = 0 | estk = -137.736310951157 | ehbond = -53.9554398848641 | exstk = -23.3136764138486 | ecoaxstk = 0 | edh = 5.03691519081192 | epot = -201.964276969491 | etot = -161.030022692475
+196800  ekin = 21.5972870324352 |  erot = 21.644517621047 | edyn = 43.2418046534822 | ebond = 7.26249110235759 | eexcv = 0 | estk = -135.807523013279 | ehbond = -56.6930585058036 | exstk = -24.6489689290371 | ecoaxstk = 0 | edh = 5.04001085252236 | epot = -204.847048493239 | etot = -161.605243839757
+196900  ekin = 23.7171221217409 |  erot = 20.8260445957725 | edyn = 44.5431667175134 | ebond = 7.92472415439692 | eexcv = 0 | estk = -138.141511720191 | ehbond = -56.0020107341228 | exstk = -25.2225088216052 | ecoaxstk = 0 | edh = 5.02688154164341 | epot = -206.414425579879 | etot = -161.871258862366
+197000  ekin = 21.6926294922675 |  erot = 22.5488587672102 | edyn = 44.2414882594777 | ebond = 7.61321878239585 | eexcv = 0 | estk = -138.5848732864 | ehbond = -53.9219082235651 | exstk = -24.4888792413767 | ecoaxstk = 0 | edh = 5.05345672065254 | epot = -204.328985248293 | etot = -160.087496988816
+197100  ekin = 20.9197544961541 |  erot = 21.9312995293807 | edyn = 42.8510540255349 | ebond = 7.6168998204107 | eexcv = 0 | estk = -139.380036924336 | ehbond = -54.8748474826736 | exstk = -24.3798838371538 | ecoaxstk = 0 | edh = 4.94640247183486 | epot = -206.071465951917 | etot = -163.220411926383
+197200  ekin = 23.3263995590789 |  erot = 20.2842073619681 | edyn = 43.610606921047 | ebond = 7.95032827980736 | eexcv = 0 | estk = -139.772894529334 | ehbond = -55.7213459693644 | exstk = -24.9881601407284 | ecoaxstk = 0 | edh = 4.89300922573543 | epot = -207.639063133885 | etot = -164.028456212837
+197300  ekin = 20.8159289666551 |  erot = 22.4687341197388 | edyn = 43.284663086394 | ebond = 6.12936347306679 | eexcv = 0 | estk = -139.016797330401 | ehbond = -55.9481274236871 | exstk = -23.5514593045827 | ecoaxstk = 0 | edh = 4.90839730666191 | epot = -207.478623278942 | etot = -164.193960192548
+197400  ekin = 23.1590270412061 |  erot = 20.3627811783942 | edyn = 43.5218082196003 | ebond = 6.96231556534151 | eexcv = 0 | estk = -141.115452609199 | ehbond = -56.0478255313831 | exstk = -24.259831677492 | ecoaxstk = 0 | edh = 4.95537472341329 | epot = -209.505419529319 | etot = -165.983611309719
+197500  ekin = 21.0397529144945 |  erot = 22.2825308579758 | edyn = 43.3222837724703 | ebond = 6.57914895595799 | eexcv = 0 | estk = -137.565180625816 | ehbond = -55.4925363869817 | exstk = -22.87187312843 | ecoaxstk = 0 | edh = 4.9506928989093 | epot = -204.39974828636 | etot = -161.07746451389
+197600  ekin = 23.1350617510097 |  erot = 20.5937297766999 | edyn = 43.7287915277096 | ebond = 6.26162393039648 | eexcv = 0 | estk = -137.545319624162 | ehbond = -60.5320213979693 | exstk = -24.2725332202648 | ecoaxstk = 0 | edh = 4.96131911279485 | epot = -211.126931199204 | etot = -167.398139671495
+197700  ekin = 21.198908521032 |  erot = 22.241408939401 | edyn = 43.440317460433 | ebond = 8.18550061964409 | eexcv = 0.0342059786732068 | estk = -138.196111010965 | ehbond = -55.9776059384731 | exstk = -24.4217508167914 | ecoaxstk = 0 | edh = 4.87309310638862 | epot = -205.502668061524 | etot = -162.062350601091
+197800  ekin = 24.2664426376293 |  erot = 20.8211521794691 | edyn = 45.0875948170984 | ebond = 5.98492431760261 | eexcv = 0 | estk = -137.50753041533 | ehbond = -60.6015758080905 | exstk = -23.6782074054404 | ecoaxstk = 0 | edh = 4.8015702243686 | epot = -211.00081908689 | etot = -165.913224269792
+197900  ekin = 23.0734774522593 |  erot = 22.5706695447854 | edyn = 45.6441469970447 | ebond = 6.73162603650563 | eexcv = 0 | estk = -138.007253244391 | ehbond = -58.3121177158537 | exstk = -23.509637061067 | ecoaxstk = 0 | edh = 4.86544946947701 | epot = -208.231932515329 | etot = -162.587785518284
+198000  ekin = 20.6818286432255 |  erot = 23.3615945121748 | edyn = 44.0434231554003 | ebond = 6.20887785010462 | eexcv = 0 | estk = -136.173609560931 | ehbond = -57.9678920582522 | exstk = -24.0466106525491 | ecoaxstk = 0 | edh = 4.71993246420721 | epot = -207.259301957421 | etot = -163.21587880202
+198100  ekin = 21.4213537983014 |  erot = 21.8684321915732 | edyn = 43.2897859898747 | ebond = 7.22521290683653 | eexcv = 0 | estk = -135.926946636347 | ehbond = -57.0040315655181 | exstk = -23.1350351053226 | ecoaxstk = 0 | edh = 4.79895422373437 | epot = -204.041846176617 | etot = -160.752060186743
+198200  ekin = 23.6009293211668 |  erot = 20.5957570735341 | edyn = 44.1966863947009 | ebond = 7.29504687531268 | eexcv = 0 | estk = -137.726871864383 | ehbond = -56.9277998337374 | exstk = -25.0660702801204 | ecoaxstk = 0 | edh = 4.79884986671831 | epot = -207.62684523621 | etot = -163.430158841509
+198300  ekin = 23.2544703064785 |  erot = 20.9272970109075 | edyn = 44.181767317386 | ebond = 5.56956134295308 | eexcv = 0 | estk = -135.938916559734 | ehbond = -55.2317193170602 | exstk = -24.7815724607688 | ecoaxstk = 0 | edh = 4.78072942024832 | epot = -205.601917574362 | etot = -161.420150256976
+198400  ekin = 24.5525681749447 |  erot = 21.2544551068844 | edyn = 45.8070232818291 | ebond = 6.47462291103003 | eexcv = 0 | estk = -138.813995789483 | ehbond = -55.8021600797041 | exstk = -25.2278987092807 | ecoaxstk = 0 | edh = 4.86126873086467 | epot = -208.508162936573 | etot = -162.701139654744
+198500  ekin = 21.2867491256454 |  erot = 20.6508539135128 | edyn = 41.9376030391582 | ebond = 7.22789382595209 | eexcv = 0.0708375799777474 | estk = -137.685625887054 | ehbond = -56.0586992466193 | exstk = -23.7522026417592 | ecoaxstk = 0 | edh = 4.98369899707728 | epot = -205.214097372426 | etot = -163.276494333267
+198600  ekin = 25.1466140109596 |  erot = 21.8352818494117 | edyn = 46.9818958603713 | ebond = 6.6592549096136 | eexcv = 0 | estk = -142.759574415656 | ehbond = -54.7189039793059 | exstk = -22.6152896736854 | ecoaxstk = 0 | edh = 5.01284413495733 | epot = -208.421669024076 | etot = -161.439773163705
+198700  ekin = 22.1911664364617 |  erot = 22.4242334995416 | edyn = 44.6153999360034 | ebond = 8.46893975710111 | eexcv = 0 | estk = -139.304116215935 | ehbond = -58.5128345040665 | exstk = -22.3186414571579 | ecoaxstk = 0 | edh = 4.95955922150312 | epot = -206.707093198556 | etot = -162.091693262552
+198800  ekin = 21.1516032489879 |  erot = 21.5933617076215 | edyn = 42.7449649566094 | ebond = 8.06835636257454 | eexcv = 0 | estk = -138.176104662763 | ehbond = -55.6703913808133 | exstk = -24.9600190337906 | ecoaxstk = 0 | edh = 4.9663027529234 | epot = -205.771855961869 | etot = -163.02689100526
+198900  ekin = 21.5448868770809 |  erot = 23.0965386107856 | edyn = 44.6414254878665 | ebond = 5.29697004685634 | eexcv = 0 | estk = -138.143491385317 | ehbond = -54.6001035056913 | exstk = -24.1302989390632 | ecoaxstk = 0 | edh = 4.99695831261217 | epot = -206.579965470603 | etot = -161.938539982736
+199000  ekin = 19.9044597594408 |  erot = 26.1459295144898 | edyn = 46.0503892739306 | ebond = 6.9865020862731 | eexcv = 0 | estk = -137.234477386412 | ehbond = -57.9946996470933 | exstk = -24.9460427626813 | ecoaxstk = 0 | edh = 4.96169105205686 | epot = -208.227026657857 | etot = -162.176637383926
+199100  ekin = 21.2506041766211 |  erot = 22.3257866342763 | edyn = 43.5763908108974 | ebond = 7.52506727491538 | eexcv = 0 | estk = -139.679833379755 | ehbond = -55.3616460002298 | exstk = -24.2088680365138 | ecoaxstk = 0 | edh = 4.94303649371915 | epot = -206.782243647864 | etot = -163.205852836967
+199200  ekin = 22.433071302038 |  erot = 21.7823249689189 | edyn = 44.2153962709569 | ebond = 8.78748792354631 | eexcv = 0 | estk = -137.977465782973 | ehbond = -54.6914443204923 | exstk = -25.1340321617423 | ecoaxstk = 0 | edh = 4.8657469726239 | epot = -204.149707369037 | etot = -159.93431109808
+199300  ekin = 24.2125007460037 |  erot = 21.3003041026874 | edyn = 45.5128048486911 | ebond = 6.28783213341833 | eexcv = 0 | estk = -139.606625908265 | ehbond = -56.8733813112772 | exstk = -24.5922097983955 | ecoaxstk = 0 | edh = 4.81705752028717 | epot = -209.967327364232 | etot = -164.454522515541
+199400  ekin = 20.8553021138714 |  erot = 25.0078459103408 | edyn = 45.8631480242122 | ebond = 5.78700179237638 | eexcv = 0 | estk = -136.582472214931 | ehbond = -55.0115768772033 | exstk = -23.9315068520759 | ecoaxstk = 0 | edh = 4.85577617901553 | epot = -204.882777972818 | etot = -159.019629948606
+199500  ekin = 23.9676594168371 |  erot = 23.6944803625436 | edyn = 47.6621397793807 | ebond = 6.61636549636436 | eexcv = 0 | estk = -139.165124292112 | ehbond = -53.8195544366618 | exstk = -25.1854069205254 | ecoaxstk = 0 | edh = 4.81706389564066 | epot = -206.736656257294 | etot = -159.074516477913
+199600  ekin = 22.676492247454 |  erot = 22.658594787711 | edyn = 45.3350870351649 | ebond = 7.87663032280939 | eexcv = 0 | estk = -140.461017374583 | ehbond = -56.4248650015961 | exstk = -24.1852670457713 | ecoaxstk = 0 | edh = 4.84363231152513 | epot = -208.350886787616 | etot = -163.015799752451
+199700  ekin = 23.6137482126428 |  erot = 21.8847734827629 | edyn = 45.4985216954057 | ebond = 7.00221271251791 | eexcv = 0 | estk = -139.941047367591 | ehbond = -56.1998267682552 | exstk = -22.8054818509898 | ecoaxstk = 0 | edh = 4.85509134285165 | epot = -207.089051931466 | etot = -161.59053023606
+199800  ekin = 24.1123225469046 |  erot = 21.7740445586991 | edyn = 45.8863671056037 | ebond = 6.48949196201105 | eexcv = 0 | estk = -136.14135410363 | ehbond = -56.9271404397368 | exstk = -25.2939893725056 | ecoaxstk = 0 | edh = 4.83503971588234 | epot = -207.037952237979 | etot = -161.151585132375
+199900  ekin = 23.318127871997 |  erot = 21.1819471621568 | edyn = 44.5000750341539 | ebond = 7.47586202734737 | eexcv = 0 | estk = -141.409596462011 | ehbond = -55.7973765587556 | exstk = -23.5152142409444 | ecoaxstk = 0 | edh = 4.9924190862598 | epot = -208.253906148103 | etot = -163.753831113949
+200000  ekin = 24.2862498270451 |  erot = 21.8801261000701 | edyn = 46.1663759271152 | ebond = 8.48862378571714 | eexcv = 0 | estk = -139.585532082665 | ehbond = -55.8368846101659 | exstk = -24.0178766641699 | ecoaxstk = 0 | edh = 4.87305366686895 | epot = -206.078615904415 | etot = -159.9122399773
+200100  ekin = 23.0532116214257 |  erot = 21.3594712200099 | edyn = 44.4126828414357 | ebond = 7.21334640385039 | eexcv = 0 | estk = -140.035234317386 | ehbond = -54.2224204177114 | exstk = -24.2676555051984 | ecoaxstk = 0 | edh = 4.9130550700114 | epot = -206.398908766434 | etot = -161.986225924998
+200200  ekin = 24.8383881567254 |  erot = 20.4166431022259 | edyn = 45.2550312589512 | ebond = 7.36049684760095 | eexcv = 0 | estk = -141.011450415516 | ehbond = -55.6328371867085 | exstk = -24.5359748352672 | ecoaxstk = 0 | edh = 4.88163814986584 | epot = -208.938127440025 | etot = -163.683096181074
+200300  ekin = 22.2859470834777 |  erot = 19.4447155083865 | edyn = 41.7306625918642 | ebond = 7.73720807143642 | eexcv = 0 | estk = -137.226891708702 | ehbond = -55.7067122128149 | exstk = -22.9028394316848 | ecoaxstk = 0 | edh = 4.8725806396485 | epot = -203.226654642117 | etot = -161.495992050253
+200400  ekin = 21.7611454905612 |  erot = 21.8729016135344 | edyn = 43.6340471040956 | ebond = 5.84978127000143 | eexcv = 0 | estk = -138.643692427215 | ehbond = -56.6452500684825 | exstk = -23.8622866894153 | ecoaxstk = 0 | edh = 4.93554533291286 | epot = -208.365902582199 | etot = -164.731855478103
+200500  ekin = 20.2706662957078 |  erot = 22.4647237912447 | edyn = 42.7353900869525 | ebond = 6.283123140965 | eexcv = 0.0082702700916357 | estk = -138.270223935862 | ehbond = -52.7880342199655 | exstk = -24.4612514093409 | ecoaxstk = 0 | edh = 4.91861358709493 | epot = -204.309502567017 | etot = -161.574112480064
+200600  ekin = 22.7100434363191 |  erot = 22.1258342726153 | edyn = 44.8358777089344 | ebond = 6.57682404029673 | eexcv = 0 | estk = -137.385590759948 | ehbond = -55.5266698347692 | exstk = -22.6094037929356 | ecoaxstk = 0 | edh = 5.01090893537249 | epot = -203.933931411984 | etot = -159.098053703049
+200700  ekin = 23.3045243974589 |  erot = 23.8358608535552 | edyn = 47.1403852510141 | ebond = 7.8724049025065 | eexcv = 0 | estk = -138.709833647611 | ehbond = -53.1559037699074 | exstk = -23.71858568579 | ecoaxstk = 0 | edh = 5.0036913966021 | epot = -202.7082268042 | etot = -155.567841553186
+200800  ekin = 24.2859900678017 |  erot = 22.4858603364488 | edyn = 46.7718504042505 | ebond = 6.79050936095243 | eexcv = 0 | estk = -141.288156843104 | ehbond = -52.372901579814 | exstk = -23.8783751758239 | ecoaxstk = 0 | edh = 4.99595157649955 | epot = -205.75297266129 | etot = -158.981122257039
+200900  ekin = 21.7953231271373 |  erot = 22.3653277802916 | edyn = 44.1606509074289 | ebond = 7.63319595067372 | eexcv = 0 | estk = -138.471587675239 | ehbond = -57.4991984745564 | exstk = -23.5126407850526 | ecoaxstk = 0 | edh = 5.04288606332262 | epot = -206.807344920852 | etot = -162.646694013423
+201000  ekin = 22.9600581283117 |  erot = 19.345006012287 | edyn = 42.3050641405986 | ebond = 6.68684059529035 | eexcv = 0 | estk = -137.924017582812 | ehbond = -54.153024313437 | exstk = -23.2208258357464 | ecoaxstk = 0 | edh = 5.03730256728105 | epot = -203.573724569424 | etot = -161.268660428825
+201100  ekin = 21.3257999025715 |  erot = 20.8288133378403 | edyn = 42.1546132404118 | ebond = 6.9460051580546 | eexcv = 0 | estk = -137.879233523936 | ehbond = -53.859274753961 | exstk = -25.56827192197 | ecoaxstk = 0 | edh = 5.01137400342009 | epot = -205.349401038392 | etot = -163.19478779798
+201200  ekin = 22.6151054977069 |  erot = 21.2260463368093 | edyn = 43.8411518345162 | ebond = 7.30337413341478 | eexcv = 0 | estk = -137.928628484339 | ehbond = -56.4957368914581 | exstk = -25.3421114066922 | ecoaxstk = 0 | edh = 4.91535573116123 | epot = -207.547746917913 | etot = -163.706595083397
+201300  ekin = 21.4356939185136 |  erot = 19.5255282570478 | edyn = 40.9612221755614 | ebond = 7.70080526162425 | eexcv = 0 | estk = -138.043003780937 | ehbond = -56.3898454540929 | exstk = -24.7377346218796 | ecoaxstk = 0 | edh = 4.91244253515287 | epot = -206.557336060133 | etot = -165.596113884571
+201400  ekin = 21.6454316367774 |  erot = 23.5979937526331 | edyn = 45.2434253894106 | ebond = 7.17609303378467 | eexcv = 0 | estk = -137.43165197429 | ehbond = -58.0233042331289 | exstk = -23.8745870822172 | ecoaxstk = 0 | edh = 4.88758671730078 | epot = -207.265863538551 | etot = -162.02243814914
+201500  ekin = 21.8417184177433 |  erot = 22.415654923587 | edyn = 44.2573733413303 | ebond = 7.03834472469609 | eexcv = 0 | estk = -138.207317552867 | ehbond = -54.0330111526265 | exstk = -24.8338322029833 | ecoaxstk = 0 | edh = 4.87336996534502 | epot = -205.162446218436 | etot = -160.905072877106
+201600  ekin = 19.3818927004775 |  erot = 21.6384441537946 | edyn = 41.0203368542722 | ebond = 8.29291629386255 | eexcv = 0.0367538241502101 | estk = -139.489454748587 | ehbond = -54.9631865319159 | exstk = -23.905031661388 | ecoaxstk = 0 | edh = 4.86173645000222 | epot = -205.166266373876 | etot = -164.145929519604
+201700  ekin = 20.0006650737069 |  erot = 22.2662076551807 | edyn = 42.2668727288876 | ebond = 6.42715074124476 | eexcv = 0 | estk = -140.593972672651 | ehbond = -55.3727708229072 | exstk = -24.7080657928948 | ecoaxstk = 0 | edh = 4.91989153248639 | epot = -209.327767014722 | etot = -167.060894285835
+201800  ekin = 21.2980553415355 |  erot = 22.1531749223133 | edyn = 43.4512302638488 | ebond = 6.7160761730389 | eexcv = 0 | estk = -139.075419382131 | ehbond = -53.9995711366231 | exstk = -24.2175407329607 | ecoaxstk = 0 | edh = 4.9201452951401 | epot = -205.656309783536 | etot = -162.205079519687
+201900  ekin = 22.3004716714215 |  erot = 22.3749958151378 | edyn = 44.6754674865593 | ebond = 6.2553267776342 | eexcv = 0 | estk = -140.779716840081 | ehbond = -54.7819267659367 | exstk = -24.5514294915279 | ecoaxstk = 0 | edh = 4.92183358725009 | epot = -208.935912732661 | etot = -164.260445246102
+202000  ekin = 21.3967750031805 |  erot = 23.4602298452294 | edyn = 44.8570048484098 | ebond = 8.12622805140452 | eexcv = 0 | estk = -139.799242067385 | ehbond = -54.3910378951249 | exstk = -24.5962004945728 | ecoaxstk = 0 | edh = 4.91125265911656 | epot = -205.748999746561 | etot = -160.891994898151
+202100  ekin = 21.0691249971496 |  erot = 23.7160735675088 | edyn = 44.7851985646584 | ebond = 6.86590076900812 | eexcv = 0 | estk = -138.451596265525 | ehbond = -59.1608074802797 | exstk = -24.1512668805334 | ecoaxstk = 0 | edh = 4.97242792029794 | epot = -209.925341937032 | etot = -165.140143372373
+202200  ekin = 20.9403066295235 |  erot = 22.5248352767638 | edyn = 43.4651419062874 | ebond = 7.86860163824231 | eexcv = 0 | estk = -138.092776929671 | ehbond = -56.3131698666346 | exstk = -23.387302314077 | ecoaxstk = 0 | edh = 4.97989065633784 | epot = -204.944756815803 | etot = -161.479614909516
+202300  ekin = 22.2677464129711 |  erot = 22.1327521750596 | edyn = 44.4004985880307 | ebond = 5.92536027864758 | eexcv = 0 | estk = -134.462201607682 | ehbond = -60.9728626960189 | exstk = -23.7633629188203 | ecoaxstk = 0 | edh = 4.99180733392639 | epot = -208.281259609947 | etot = -163.880761021916
+202400  ekin = 19.6286621760353 |  erot = 21.6267937320475 | edyn = 41.2554559080828 | ebond = 6.26703438463278 | eexcv = 0 | estk = -135.878283228903 | ehbond = -57.4056352736962 | exstk = -24.405765756635 | ecoaxstk = 0 | edh = 4.92933985505216 | epot = -206.493310019549 | etot = -165.237854111466
+202500  ekin = 21.3328864512658 |  erot = 21.1061140320948 | edyn = 42.4390004833606 | ebond = 6.39424105364018 | eexcv = 0 | estk = -137.195082667186 | ehbond = -53.1997769696957 | exstk = -24.9538750614823 | ecoaxstk = 0 | edh = 4.85662872268352 | epot = -204.09786492204 | etot = -161.65886443868
+202600  ekin = 25.0936968051501 |  erot = 19.8849500323267 | edyn = 44.9786468374768 | ebond = 8.36401572641042 | eexcv = 0 | estk = -137.253691693432 | ehbond = -58.9675475868045 | exstk = -23.1659239282476 | ecoaxstk = 0 | edh = 4.89817562727311 | epot = -206.1249718548 | etot = -161.146325017324
+202700  ekin = 23.1073748775407 |  erot = 21.2038937797622 | edyn = 44.3112686573028 | ebond = 5.15371068765554 | eexcv = 0 | estk = -138.332437344534 | ehbond = -54.4179670730889 | exstk = -23.7616243236682 | ecoaxstk = 0 | edh = 4.92701966401681 | epot = -206.431298389619 | etot = -162.120029732316
+202800  ekin = 22.019656618328 |  erot = 20.4133715114926 | edyn = 42.4330281298207 | ebond = 7.510748870682 | eexcv = 0 | estk = -137.378553057745 | ehbond = -55.2057993713659 | exstk = -24.0911677106598 | ecoaxstk = 0 | edh = 4.89052442918976 | epot = -204.274246839899 | etot = -161.841218710078
+202900  ekin = 24.225932839881 |  erot = 24.8606430654977 | edyn = 49.0865759053787 | ebond = 5.85346384441569 | eexcv = 0 | estk = -137.244923118071 | ehbond = -55.3075198870676 | exstk = -23.4215135322476 | ecoaxstk = 0 | edh = 4.90242525526 | epot = -205.218067437711 | etot = -156.131491532332
+203000  ekin = 25.2765503467523 |  erot = 23.5768575010133 | edyn = 48.8534078477656 | ebond = 6.59555824633276 | eexcv = 0 | estk = -139.65502105422 | ehbond = -54.8758452960962 | exstk = -22.9763496048411 | ecoaxstk = 0 | edh = 4.87805759749697 | epot = -206.033600111327 | etot = -157.180192263562
+203100  ekin = 23.8487327290003 |  erot = 20.2006122963048 | edyn = 44.0493450253052 | ebond = 7.977059800953 | eexcv = 0 | estk = -133.039266704366 | ehbond = -57.8065225385237 | exstk = -23.0542039278142 | ecoaxstk = 0 | edh = 4.85942570073641 | epot = -201.063507669014 | etot = -157.014162643709
+203200  ekin = 24.1595623181603 |  erot = 23.5877514277677 | edyn = 47.747313745928 | ebond = 6.06458742371808 | eexcv = 0 | estk = -134.667448366092 | ehbond = -59.3958366509843 | exstk = -23.9216726381882 | ecoaxstk = 0 | edh = 4.87882342872746 | epot = -207.041546802819 | etot = -159.294233056891
+203300  ekin = 22.3125055441304 |  erot = 20.84114365648 | edyn = 43.1536492006104 | ebond = 6.68853683832785 | eexcv = 0 | estk = -139.937229374063 | ehbond = -54.9593389732962 | exstk = -24.469133300046 | ecoaxstk = 0 | edh = 4.95700760670965 | epot = -207.720157202368 | etot = -164.566508001758
+203400  ekin = 22.3501459463963 |  erot = 21.4595718664875 | edyn = 43.8097178128839 | ebond = 6.17398474564186 | eexcv = 0 | estk = -140.411658937682 | ehbond = -55.0548680099011 | exstk = -23.6598059685429 | ecoaxstk = 0 | edh = 5.02867633347954 | epot = -207.923671837004 | etot = -164.11395402412
+203500  ekin = 23.2247116575181 |  erot = 20.6826411408253 | edyn = 43.9073527983435 | ebond = 5.96102886594949 | eexcv = 0 | estk = -137.13776830988 | ehbond = -53.6838664152148 | exstk = -23.7272703023928 | ecoaxstk = 0 | edh = 5.05684447563994 | epot = -203.531031685898 | etot = -159.623678887554
+203600  ekin = 19.2567474148789 |  erot = 21.0988482342747 | edyn = 40.3555956491536 | ebond = 6.95822076336289 | eexcv = 0 | estk = -138.559442234985 | ehbond = -53.8244668932452 | exstk = -24.2107972942863 | ecoaxstk = 0 | edh = 5.06739928949379 | epot = -204.56908636966 | etot = -164.213490720506
+203700  ekin = 19.9779775391861 |  erot = 20.5106607193748 | edyn = 40.488638258561 | ebond = 6.40559773491158 | eexcv = 0 | estk = -140.146018140146 | ehbond = -53.7427507295802 | exstk = -23.628588179902 | ecoaxstk = 0 | edh = 5.01740116072746 | epot = -206.094358153989 | etot = -165.605719895428
+203800  ekin = 20.2319063140442 |  erot = 18.8226850594644 | edyn = 39.0545913735086 | ebond = 6.95826365535641 | eexcv = 0 | estk = -139.216781667277 | ehbond = -56.2432226137985 | exstk = -24.4241154102296 | ecoaxstk = 0 | edh = 4.96139080633269 | epot = -207.964465229616 | etot = -168.909873856107
+203900  ekin = 23.1323592530748 |  erot = 22.7057662103384 | edyn = 45.8381254634132 | ebond = 6.00380071769404 | eexcv = 0 | estk = -139.935735096781 | ehbond = -58.3022969744632 | exstk = -23.4070592600496 | ecoaxstk = 0 | edh = 4.99071467519437 | epot = -210.650575938405 | etot = -164.812450474992
+204000  ekin = 22.6063142630207 |  erot = 20.093027828247 | edyn = 42.6993420912677 | ebond = 8.1597315616082 | eexcv = 0 | estk = -138.317254797711 | ehbond = -55.1161576745027 | exstk = -23.5042871465335 | ecoaxstk = 0 | edh = 4.89596532214212 | epot = -203.882002734997 | etot = -161.18266064373
+204100  ekin = 22.2005247976323 |  erot = 23.7640055656438 | edyn = 45.964530363276 | ebond = 7.20682116186177 | eexcv = 0 | estk = -136.886979634401 | ehbond = -57.8429429086507 | exstk = -23.5844321006138 | ecoaxstk = 0 | edh = 4.95267148865781 | epot = -206.154861993146 | etot = -160.19033162987
+204200  ekin = 21.3613451648279 |  erot = 20.5010925637397 | edyn = 41.8624377285676 | ebond = 6.98898895053811 | eexcv = 0.129028738809865 | estk = -138.39382644121 | ehbond = -54.6064988020833 | exstk = -22.7305756221818 | ecoaxstk = 0 | edh = 4.90718321914937 | epot = -203.705699956978 | etot = -161.843262228411
+204300  ekin = 21.5485465716733 |  erot = 21.873454694759 | edyn = 43.4220012664323 | ebond = 6.46649477370784 | eexcv = 0 | estk = -140.105243751952 | ehbond = -56.318124933095 | exstk = -24.9604531247467 | ecoaxstk = 0 | edh = 4.89546860326361 | epot = -210.021858432822 | etot = -166.59985716639
+204400  ekin = 20.4426413638115 |  erot = 21.131150219008 | edyn = 41.5737915828194 | ebond = 6.73801497276214 | eexcv = 0 | estk = -138.641503676557 | ehbond = -53.8221390265751 | exstk = -25.0709117218537 | ecoaxstk = 0 | edh = 4.93763472690188 | epot = -205.858904725322 | etot = -164.285113142502
+204500  ekin = 22.1540885153092 |  erot = 22.6185577725128 | edyn = 44.7726462878221 | ebond = 6.38968329670013 | eexcv = 0 | estk = -139.185779212894 | ehbond = -56.2698517377985 | exstk = -24.4084780384321 | ecoaxstk = 0 | edh = 4.9363191661568 | epot = -208.538106526268 | etot = -163.765460238446
+204600  ekin = 19.9597751604875 |  erot = 20.7914178815352 | edyn = 40.7511930420227 | ebond = 7.72617145795203 | eexcv = 0 | estk = -144.5057313946 | ehbond = -55.2498540550123 | exstk = -23.5748626168342 | ecoaxstk = 0 | edh = 5.00769315998272 | epot = -210.596583448512 | etot = -169.845390406489
+204700  ekin = 22.3387347188491 |  erot = 22.7236385712832 | edyn = 45.0623732901323 | ebond = 7.25457830970918 | eexcv = 0 | estk = -139.601751021412 | ehbond = -55.7038621133384 | exstk = -24.119841558939 | ecoaxstk = 0 | edh = 4.86408702461954 | epot = -207.306789359361 | etot = -162.244416069228
+204800  ekin = 22.8397154445742 |  erot = 20.5426709022535 | edyn = 43.3823863468277 | ebond = 8.09332374510769 | eexcv = 0 | estk = -137.585369521542 | ehbond = -58.7101818014692 | exstk = -23.4111430345908 | ecoaxstk = 0 | edh = 4.90607150971647 | epot = -206.707299102778 | etot = -163.32491275595
+204900  ekin = 22.8984526976703 |  erot = 23.2655567108498 | edyn = 46.1640094085201 | ebond = 6.51307712260989 | eexcv = 0 | estk = -138.453571135582 | ehbond = -55.18237459242 | exstk = -24.7794026199046 | ecoaxstk = 0 | edh = 4.92750609132164 | epot = -206.974765133975 | etot = -160.810755725455
+205000  ekin = 23.2399531957489 |  erot = 21.0360031269293 | edyn = 44.2759563226781 | ebond = 5.88604631897445 | eexcv = 0 | estk = -136.306983891574 | ehbond = -54.5198944262291 | exstk = -24.8048429590105 | ecoaxstk = 0 | edh = 4.8878689524099 | epot = -204.857806005429 | etot = -160.581849682751
+205100  ekin = 22.598657483713 |  erot = 20.8270813446443 | edyn = 43.4257388283573 | ebond = 6.13942290963837 | eexcv = 0 | estk = -137.688980045298 | ehbond = -55.0899979942922 | exstk = -25.1995182989124 | ecoaxstk = 0 | edh = 4.88062530697456 | epot = -206.95844812189 | etot = -163.532709293533
+205200  ekin = 20.7598236107709 |  erot = 22.1893983792003 | edyn = 42.9492219899712 | ebond = 7.38729395705947 | eexcv = 0.0258629517822841 | estk = -138.055286222381 | ehbond = -56.6288917989728 | exstk = -25.6511516318089 | ecoaxstk = 0 | edh = 4.88462545603669 | epot = -208.037547288284 | etot = -165.088325298313
+205300  ekin = 23.8008731339588 |  erot = 21.5703720240916 | edyn = 45.3712451580504 | ebond = 7.16949387260242 | eexcv = 0 | estk = -138.2807716988 | ehbond = -56.3927224491761 | exstk = -25.0856722468906 | ecoaxstk = 0 | edh = 4.85214446405246 | epot = -207.737528058212 | etot = -162.366282900162
+205400  ekin = 22.4958821056358 |  erot = 21.2477007274351 | edyn = 43.7435828330709 | ebond = 7.15350417892517 | eexcv = 0 | estk = -140.54560506938 | ehbond = -58.5188686924228 | exstk = -24.209505466202 | ecoaxstk = 0 | edh = 4.83971085241955 | epot = -211.28076419666 | etot = -167.537181363589
+205500  ekin = 23.4716880606002 |  erot = 21.4062588653446 | edyn = 44.8779469259448 | ebond = 7.04380997451051 | eexcv = 0 | estk = -139.150877860707 | ehbond = -58.2121379668529 | exstk = -23.8765117822392 | ecoaxstk = 0 | edh = 4.81117388854551 | epot = -209.384543746743 | etot = -164.506596820799
+205600  ekin = 20.626448359296 |  erot = 21.41105382835 | edyn = 42.0375021876461 | ebond = 7.50818100993563 | eexcv = 0 | estk = -137.160945152402 | ehbond = -59.472784816262 | exstk = -24.5102179822511 | ecoaxstk = 0 | edh = 4.8158071028853 | epot = -208.819959838094 | etot = -166.782457650448
+205700  ekin = 21.7185595869773 |  erot = 21.9745728643118 | edyn = 43.6931324512891 | ebond = 7.47560381240102 | eexcv = 0 | estk = -137.361225592915 | ehbond = -57.7803229129325 | exstk = -24.2405863869989 | ecoaxstk = 0 | edh = 4.83890542909312 | epot = -207.067625651352 | etot = -163.374493200063
+205800  ekin = 22.5359793399772 |  erot = 23.6117392027145 | edyn = 46.1477185426918 | ebond = 6.67691790779855 | eexcv = 0 | estk = -137.490091496088 | ehbond = -54.0950999768985 | exstk = -24.4372526232512 | ecoaxstk = 0 | edh = 4.83618817202102 | epot = -204.509338016418 | etot = -158.361619473726
+205900  ekin = 22.3589897955102 |  erot = 25.0599958250542 | edyn = 47.4189856205645 | ebond = 6.15055765740671 | eexcv = 0 | estk = -136.526170933056 | ehbond = -58.0780843779904 | exstk = -23.4914023432847 | ecoaxstk = 0 | edh = 4.80493401939313 | epot = -207.140165977531 | etot = -159.721180356967
+206000  ekin = 21.5783290033742 |  erot = 23.3593873250537 | edyn = 44.9377163284279 | ebond = 8.34151241453061 | eexcv = 0 | estk = -137.771251944613 | ehbond = -57.5954640737095 | exstk = -23.5175449922047 | ecoaxstk = 0 | edh = 4.79911923895646 | epot = -205.74362935704 | etot = -160.805913028612
+206100  ekin = 21.593784975971 |  erot = 20.6145031280826 | edyn = 42.2082881040536 | ebond = 6.49086535607509 | eexcv = 0 | estk = -140.421656129648 | ehbond = -55.2607827869237 | exstk = -23.1654361066417 | ecoaxstk = 0 | edh = 4.81258856425039 | epot = -207.544421102888 | etot = -165.336132998834
+206200  ekin = 23.5086742839489 |  erot = 22.7555619542769 | edyn = 46.2642362382258 | ebond = 6.28445986386421 | eexcv = 0 | estk = -137.517447616504 | ehbond = -57.9548347743015 | exstk = -23.8314270737531 | ecoaxstk = 0 | edh = 4.85335201013051 | epot = -208.165897590564 | etot = -161.901661352338
+206300  ekin = 22.8603605977276 |  erot = 21.4843833935602 | edyn = 44.3447439912879 | ebond = 6.16398583000866 | eexcv = 0 | estk = -138.729478266408 | ehbond = -55.7844024696555 | exstk = -23.6109592158484 | ecoaxstk = 0 | edh = 4.9182995573808 | epot = -207.042554564522 | etot = -162.697810573234
+206400  ekin = 23.6379511276525 |  erot = 20.3321094380698 | edyn = 43.9700605657223 | ebond = 8.00318780594581 | eexcv = 0 | estk = -138.759321936037 | ehbond = -56.3490915547607 | exstk = -23.9959130876695 | ecoaxstk = 0 | edh = 4.85900232305204 | epot = -206.242136449469 | etot = -162.272075883747
+206500  ekin = 23.9238246300451 |  erot = 21.1951190828382 | edyn = 45.1189437128833 | ebond = 6.92909526166125 | eexcv = 0 | estk = -137.40671315737 | ehbond = -53.114851390311 | exstk = -23.7583969427721 | ecoaxstk = 0 | edh = 4.81348872749597 | epot = -202.537377501295 | etot = -157.418433788412
+206600  ekin = 25.6612249952193 |  erot = 23.9418217159082 | edyn = 49.6030467111276 | ebond = 6.01590810276304 | eexcv = 0 | estk = -136.284152473205 | ehbond = -54.2107701468813 | exstk = -24.647165435269 | ecoaxstk = 0 | edh = 4.77790381998141 | epot = -204.34827613261 | etot = -154.745229421483
+206700  ekin = 23.4982246479825 |  erot = 26.5093259123328 | edyn = 50.0075505603152 | ebond = 8.19463754226609 | eexcv = 0 | estk = -138.216918515554 | ehbond = -56.3371616263998 | exstk = -23.870168881166 | ecoaxstk = 0 | edh = 4.78402518283587 | epot = -205.445586298018 | etot = -155.438035737703
+206800  ekin = 20.7483267646749 |  erot = 19.2551701926652 | edyn = 40.00349695734 | ebond = 7.22551501319936 | eexcv = 0 | estk = -136.915394261331 | ehbond = -57.1020319453164 | exstk = -22.7298309983807 | ecoaxstk = 0 | edh = 4.86718708858538 | epot = -204.654555103243 | etot = -164.651058145903
+206900  ekin = 23.8942229425755 |  erot = 23.3830229388492 | edyn = 47.2772458814247 | ebond = 6.40703353509186 | eexcv = 0 | estk = -139.608204690611 | ehbond = -55.1837450762118 | exstk = -24.996882232605 | ecoaxstk = 0 | edh = 4.83360120249712 | epot = -208.548197261839 | etot = -161.270951380415
+207000  ekin = 21.0129572385263 |  erot = 21.5270649173278 | edyn = 42.5400221558541 | ebond = 5.82542371741802 | eexcv = 0 | estk = -138.548173131932 | ehbond = -56.761637893049 | exstk = -24.8649892829709 | ecoaxstk = 0 | edh = 4.76803472133574 | epot = -209.581341869199 | etot = -167.041319713344
+207100  ekin = 20.4060245215123 |  erot = 20.3684133714311 | edyn = 40.7744378929434 | ebond = 5.94144115709786 | eexcv = 0 | estk = -138.210225886592 | ehbond = -56.9148638430149 | exstk = -24.3927838074278 | ecoaxstk = 0 | edh = 4.75809252225278 | epot = -208.818339857684 | etot = -168.043901964741
+207200  ekin = 21.675760783961 |  erot = 20.0046104807332 | edyn = 41.6803712646943 | ebond = 6.16963565997507 | eexcv = 0 | estk = -139.644423355087 | ehbond = -58.1188544190471 | exstk = -24.0962633698986 | ecoaxstk = 0 | edh = 4.78911139823099 | epot = -210.900794085827 | etot = -169.220422821132
+207300  ekin = 22.0671142671607 |  erot = 24.0375675642081 | edyn = 46.1046818313688 | ebond = 6.62213892164296 | eexcv = 0 | estk = -137.61107970408 | ehbond = -55.1395983692232 | exstk = -25.18253115783 | ecoaxstk = 0 | edh = 4.83241815394269 | epot = -206.478652155547 | etot = -160.373970324179
+207400  ekin = 22.5390293459576 |  erot = 21.1536731655016 | edyn = 43.6927025114591 | ebond = 7.16016129423201 | eexcv = 0 | estk = -138.26114990421 | ehbond = -53.415466713213 | exstk = -24.7230319010556 | ecoaxstk = 0 | edh = 4.86881459422136 | epot = -204.370672630026 | etot = -160.677970118566
+207500  ekin = 24.5877269437251 |  erot = 21.4977877858566 | edyn = 46.0855147295817 | ebond = 6.72045988833875 | eexcv = 0 | estk = -137.581608494368 | ehbond = -57.9283643855427 | exstk = -23.6295663645508 | ecoaxstk = 0 | edh = 4.81045073521555 | epot = -207.608628620907 | etot = -161.523113891325
+207600  ekin = 22.9463859494785 |  erot = 21.785467872233 | edyn = 44.7318538217115 | ebond = 7.97353845729108 | eexcv = 0 | estk = -139.388173814876 | ehbond = -53.6922840707807 | exstk = -23.6418297758652 | ecoaxstk = 0 | edh = 4.85044738497809 | epot = -203.898301819253 | etot = -159.166447997541
+207700  ekin = 21.6957681656353 |  erot = 23.4002935684882 | edyn = 45.0960617341235 | ebond = 7.05700933515005 | eexcv = 0 | estk = -135.424373666766 | ehbond = -57.1354288513025 | exstk = -23.5042046732639 | ecoaxstk = 0 | edh = 4.88271909658809 | epot = -204.124278759594 | etot = -159.028217025471
+207800  ekin = 23.2450494517922 |  erot = 23.1179837534092 | edyn = 46.3630332052014 | ebond = 7.73624507698645 | eexcv = 0 | estk = -135.26284854145 | ehbond = -55.8124440876047 | exstk = -24.6346698933698 | ecoaxstk = 0 | edh = 4.90566466217224 | epot = -203.068052783266 | etot = -156.705019578065
+207900  ekin = 19.3922937469657 |  erot = 23.0287354206705 | edyn = 42.4210291676361 | ebond = 7.18674531537654 | eexcv = 0 | estk = -138.65517067374 | ehbond = -55.7563237316445 | exstk = -21.5889130811387 | ecoaxstk = 0 | edh = 5.01141915029643 | epot = -203.80224302085 | etot = -161.381213853214
+208000  ekin = 22.836229201631 |  erot = 21.2627737339983 | edyn = 44.0990029356293 | ebond = 7.59958558821794 | eexcv = 0 | estk = -138.04213408634 | ehbond = -56.4213567681987 | exstk = -24.7192607847556 | ecoaxstk = 0 | edh = 4.92558061270088 | epot = -206.657585438375 | etot = -162.558582502746
+208100  ekin = 21.6966910796965 |  erot = 19.6137638771515 | edyn = 41.3104549568479 | ebond = 7.90048210193485 | eexcv = 0 | estk = -138.141277098827 | ehbond = -54.7709519473587 | exstk = -25.7081621899837 | ecoaxstk = 0 | edh = 4.98136446614609 | epot = -205.738544668089 | etot = -164.428089711241
+208200  ekin = 20.8350338787997 |  erot = 22.0070987391642 | edyn = 42.8421326179638 | ebond = 5.91334508923789 | eexcv = 0 | estk = -138.450031878721 | ehbond = -54.6788836446772 | exstk = -23.9564778877274 | ecoaxstk = 0 | edh = 5.03974935083032 | epot = -206.132298971057 | etot = -163.290166353093
+208300  ekin = 19.9921774024646 |  erot = 21.9572508906805 | edyn = 41.9494282931451 | ebond = 7.62421247655584 | eexcv = 0 | estk = -139.862141813815 | ehbond = -56.8415317109064 | exstk = -23.4193306856604 | ecoaxstk = 0 | edh = 5.00217621089274 | epot = -207.496615522934 | etot = -165.547187229788
+208400  ekin = 20.7385743247911 |  erot = 20.7838689748948 | edyn = 41.5224432996859 | ebond = 6.99724716500654 | eexcv = 0 | estk = -138.583938894043 | ehbond = -57.4810676672482 | exstk = -23.4610016795036 | ecoaxstk = 0 | edh = 4.92409002160231 | epot = -207.604671054186 | etot = -166.0822277545
+208500  ekin = 21.4374731296504 |  erot = 24.4088841210053 | edyn = 45.8463572506557 | ebond = 7.95882265500679 | eexcv = 0 | estk = -138.719343462439 | ehbond = -55.9082580317554 | exstk = -24.7263158559256 | ecoaxstk = 0 | edh = 4.8892098109599 | epot = -206.505884884154 | etot = -160.659527633498
+208600  ekin = 20.9844312984513 |  erot = 23.4516252258064 | edyn = 44.4360565242577 | ebond = 7.39397695736323 | eexcv = 0 | estk = -136.150562148066 | ehbond = -54.5799844725054 | exstk = -24.0121836687494 | ecoaxstk = 0 | edh = 4.91041082423321 | epot = -202.438342507724 | etot = -158.002285983466
+208700  ekin = 18.9695457270013 |  erot = 21.6097072264313 | edyn = 40.5792529534326 | ebond = 7.0190208973246 | eexcv = 0 | estk = -134.960216123207 | ehbond = -56.755704690314 | exstk = -24.6802990729808 | ecoaxstk = 0 | edh = 4.86507962366064 | epot = -204.512119365516 | etot = -163.932866412084
+208800  ekin = 22.1673982013695 |  erot = 20.5303799718556 | edyn = 42.6977781732251 | ebond = 7.1020140927249 | eexcv = 0 | estk = -136.107921277468 | ehbond = -58.590719870173 | exstk = -23.2581158210868 | ecoaxstk = 0 | edh = 4.86716876601267 | epot = -205.98757410999 | etot = -163.289795936765
+208900  ekin = 21.3203156268769 |  erot = 22.2695698750469 | edyn = 43.5898855019238 | ebond = 6.37966666990144 | eexcv = 0 | estk = -135.775355301131 | ehbond = -55.7123112802028 | exstk = -25.4752650919461 | ecoaxstk = 0 | edh = 4.81391925756416 | epot = -205.769345745814 | etot = -162.179460243891
+209000  ekin = 20.0701090974871 |  erot = 20.1893778901219 | edyn = 40.259486987609 | ebond = 7.19292061058218 | eexcv = 0 | estk = -135.793394450385 | ehbond = -55.5527830616175 | exstk = -22.6766867591259 | ecoaxstk = 0 | edh = 4.81443067529095 | epot = -202.015512985255 | etot = -161.756025997646
+209100  ekin = 23.6169985731645 |  erot = 21.7471752494284 | edyn = 45.3641738225929 | ebond = 9.09509767408367 | eexcv = 0 | estk = -137.862449354196 | ehbond = -55.5163581410056 | exstk = -25.7715598520206 | ecoaxstk = 0 | edh = 4.79519891042959 | epot = -205.260070762709 | etot = -159.895896940116
+209200  ekin = 22.1037214949861 |  erot = 20.5840724770706 | edyn = 42.6877939720567 | ebond = 7.4992491246852 | eexcv = 0 | estk = -135.098760021882 | ehbond = -58.3807193277124 | exstk = -25.0340097472731 | ecoaxstk = 0 | edh = 4.77696916019383 | epot = -206.237270811989 | etot = -163.549476839932
+209300  ekin = 21.9301216601469 |  erot = 24.1020549651811 | edyn = 46.032176625328 | ebond = 7.26564414803901 | eexcv = 0 | estk = -135.946288028926 | ehbond = -56.7219241815414 | exstk = -24.4935698781713 | ecoaxstk = 0 | edh = 4.77483871774278 | epot = -205.121299222857 | etot = -159.089122597529
+209400  ekin = 22.662324021593 |  erot = 23.59999478373 | edyn = 46.262318805323 | ebond = 8.74826307984412 | eexcv = 0 | estk = -137.378001694573 | ehbond = -56.5834014656824 | exstk = -24.9566444308052 | ecoaxstk = 0 | edh = 4.79178290889925 | epot = -205.378001602317 | etot = -159.115682796994
+209500  ekin = 22.0473008486745 |  erot = 23.9292992475388 | edyn = 45.9766000962133 | ebond = 7.63662964214135 | eexcv = 0 | estk = -136.058840422632 | ehbond = -56.4501853881394 | exstk = -24.6049352676403 | ecoaxstk = 0 | edh = 4.78507733517864 | epot = -204.692254101092 | etot = -158.715654004878
+209600  ekin = 23.1310962758878 |  erot = 22.3045859667836 | edyn = 45.4356822426713 | ebond = 6.24226878510701 | eexcv = 0 | estk = -136.655344335925 | ehbond = -56.930223045045 | exstk = -24.6701672369395 | ecoaxstk = 0 | edh = 4.82372956179803 | epot = -207.189736271005 | etot = -161.754054028333
+209700  ekin = 24.2409711197069 |  erot = 21.9730132764122 | edyn = 46.2139843961191 | ebond = 6.60622378116992 | eexcv = 0 | estk = -135.401221885881 | ehbond = -54.1445624966558 | exstk = -25.4580736302621 | ecoaxstk = 0 | edh = 4.8328421429897 | epot = -203.56479208864 | etot = -157.350807692521
+209800  ekin = 21.8339533561092 |  erot = 23.5146132282117 | edyn = 45.3485665843209 | ebond = 7.05048766979027 | eexcv = 0 | estk = -136.926602355219 | ehbond = -55.4632793555355 | exstk = -24.9316080829077 | ecoaxstk = 0 | edh = 4.82090628219154 | epot = -205.45009584168 | etot = -160.101529257359
+209900  ekin = 25.5713136166362 |  erot = 22.2058465254008 | edyn = 47.7771601420369 | ebond = 6.24122727883922 | eexcv = 0 | estk = -140.046316953056 | ehbond = -54.326706077354 | exstk = -23.9036924033462 | ecoaxstk = 0 | edh = 4.9215802463651 | epot = -207.113907908552 | etot = -159.336747766515
+210000  ekin = 20.061239044012 |  erot = 22.8041830810133 | edyn = 42.8654221250253 | ebond = 6.06142974110094 | eexcv = 0 | estk = -136.141022302449 | ehbond = -53.2543553375989 | exstk = -24.8578835689084 | ecoaxstk = 0 | edh = 4.84982194674377 | epot = -203.342009521111 | etot = -160.476587396086
+210100  ekin = 21.9796355591967 |  erot = 22.1228457163595 | edyn = 44.1024812755562 | ebond = 6.72174652060941 | eexcv = 0 | estk = -135.227480329611 | ehbond = -58.8069283731689 | exstk = -24.5686876772796 | ecoaxstk = 0 | edh = 4.79626875972152 | epot = -207.085081099728 | etot = -162.982599824172
+210200  ekin = 21.2647870052904 |  erot = 23.6326307563608 | edyn = 44.8974177616512 | ebond = 5.45516322350099 | eexcv = 0 | estk = -137.498433925575 | ehbond = -56.618851507697 | exstk = -24.6315012709854 | ecoaxstk = 0 | edh = 4.76282606323754 | epot = -208.530797417518 | etot = -163.633379655867
+210300  ekin = 21.7671594155631 |  erot = 20.5131911132691 | edyn = 42.2803505288321 | ebond = 6.82589713371176 | eexcv = 0 | estk = -138.238968437751 | ehbond = -59.8866755292896 | exstk = -23.9213320238145 | ecoaxstk = 0 | edh = 4.79017043949008 | epot = -210.430908417654 | etot = -168.150557888821
+210400  ekin = 23.2872404117182 |  erot = 21.9050628502324 | edyn = 45.1923032619505 | ebond = 6.74111928403623 | eexcv = 0 | estk = -137.601628190826 | ehbond = -56.908352092735 | exstk = -24.3860690981087 | ecoaxstk = 0 | edh = 4.80702050192181 | epot = -207.347909595712 | etot = -162.155606333761
+210500  ekin = 20.8755780964536 |  erot = 22.2648023481063 | edyn = 43.1403804445599 | ebond = 7.27940558362227 | eexcv = 0 | estk = -137.205896866195 | ehbond = -56.3472596393591 | exstk = -24.4397133043374 | ecoaxstk = 0 | edh = 4.78310632118714 | epot = -205.930357905082 | etot = -162.789977460522
+210600  ekin = 21.3271693900264 |  erot = 22.4294102694492 | edyn = 43.7565796594756 | ebond = 7.02860783952209 | eexcv = 0 | estk = -139.218023473102 | ehbond = -57.5828664986654 | exstk = -23.6309401619273 | ecoaxstk = 0 | edh = 4.86883464927555 | epot = -208.534387644897 | etot = -164.777807985421
+210700  ekin = 20.7628897512509 |  erot = 21.1474379735738 | edyn = 41.9103277248247 | ebond = 7.23517202049155 | eexcv = 0 | estk = -136.539869522698 | ehbond = -57.7234718236615 | exstk = -25.1193524065389 | ecoaxstk = 0 | edh = 4.91514395931221 | epot = -207.232377773095 | etot = -165.32205004827
+210800  ekin = 19.6530776260491 |  erot = 20.4342293622232 | edyn = 40.0873069882723 | ebond = 7.40415516634933 | eexcv = 0 | estk = -140.264713610007 | ehbond = -56.9427949402822 | exstk = -22.4226325739169 | ecoaxstk = 0 | edh = 4.99681592583574 | epot = -207.229170032021 | etot = -167.141863043749
+210900  ekin = 21.1290409375753 |  erot = 22.4617545420922 | edyn = 43.5907954796675 | ebond = 6.75275772250188 | eexcv = 0 | estk = -139.925235374195 | ehbond = -58.8352423237361 | exstk = -24.0189021418897 | ecoaxstk = 0 | edh = 5.00981953392966 | epot = -211.01680258339 | etot = -167.426007103722
+211000  ekin = 18.2489774060948 |  erot = 22.4386026637358 | edyn = 40.6875800698306 | ebond = 7.24670642993399 | eexcv = 0 | estk = -139.646956224877 | ehbond = -57.4493451507238 | exstk = -23.7979475974876 | ecoaxstk = 0 | edh = 4.98500903572823 | epot = -208.662533507426 | etot = -167.974953437596
+211100  ekin = 20.8910183309728 |  erot = 22.4252403552449 | edyn = 43.3162586862177 | ebond = 7.01962075699709 | eexcv = 0 | estk = -140.019108063235 | ehbond = -58.3700178023395 | exstk = -24.2114031464151 | ecoaxstk = 0 | edh = 4.88797131478551 | epot = -210.692936940207 | etot = -167.376678253989
+211200  ekin = 22.2823303639178 |  erot = 22.0036581629617 | edyn = 44.2859885268794 | ebond = 6.6983143025144 | eexcv = 0 | estk = -137.291863940324 | ehbond = -56.2977621501575 | exstk = -24.5639653744297 | ecoaxstk = 0 | edh = 4.90492402084298 | epot = -206.550353141554 | etot = -162.264364614674
+211300  ekin = 24.2404376809957 |  erot = 21.2218892403126 | edyn = 45.4623269213083 | ebond = 7.18639559087315 | eexcv = 0 | estk = -135.904121877566 | ehbond = -55.4091261151868 | exstk = -25.7582570664069 | ecoaxstk = 0 | edh = 4.90091255311446 | epot = -204.984196915172 | etot = -159.521869993864
+211400  ekin = 22.7347675142942 |  erot = 22.5825247344182 | edyn = 45.3172922487124 | ebond = 6.2517004003211 | eexcv = 0 | estk = -138.860709510564 | ehbond = -57.1878426203407 | exstk = -23.4054028266925 | ecoaxstk = 0 | edh = 4.91020074314932 | epot = -208.292053814127 | etot = -162.974761565414
+211500  ekin = 21.4673700416801 |  erot = 21.4986617215989 | edyn = 42.966031763279 | ebond = 7.96731720912605 | eexcv = 0 | estk = -140.480265589162 | ehbond = -57.9510885964474 | exstk = -24.4340343156574 | ecoaxstk = 0 | edh = 4.84036970312789 | epot = -210.057701589013 | etot = -167.091669825734
+211600  ekin = 20.8207372088136 |  erot = 20.4106934263354 | edyn = 41.231430635149 | ebond = 5.97167321071468 | eexcv = 0 | estk = -136.723881603609 | ehbond = -52.6369311744092 | exstk = -24.6067130303202 | ecoaxstk = 0 | edh = 4.89253103469598 | epot = -203.103321562928 | etot = -161.871890927779
+211700  ekin = 22.9371035150016 |  erot = 23.9984079535374 | edyn = 46.935511468539 | ebond = 6.64149658202388 | eexcv = 0 | estk = -140.621063262214 | ehbond = -57.0173514891482 | exstk = -23.6036036100168 | ecoaxstk = 0 | edh = 4.88951337392086 | epot = -209.711008405435 | etot = -162.775496936896
+211800  ekin = 22.0942244131734 |  erot = 19.5620082701452 | edyn = 41.6562326833185 | ebond = 5.31547981416465 | eexcv = 0 | estk = -137.951206954401 | ehbond = -57.2140590205662 | exstk = -23.0578870733705 | ecoaxstk = 0 | edh = 4.91467493986197 | epot = -207.992998294311 | etot = -166.336765610993
+211900  ekin = 22.2076524446324 |  erot = 21.4135822160659 | edyn = 43.6212346606983 | ebond = 5.76604194252112 | eexcv = 0 | estk = -140.194191398568 | ehbond = -54.3687659924951 | exstk = -24.3542192102869 | ecoaxstk = 0 | edh = 4.86416804426066 | epot = -208.286966614569 | etot = -164.66573195387
+212000  ekin = 20.626115017339 |  erot = 19.5821013917401 | edyn = 40.2082164090791 | ebond = 7.79379642163615 | eexcv = 0 | estk = -139.877009296041 | ehbond = -58.8393006454799 | exstk = -24.484622466238 | ecoaxstk = 0 | edh = 4.90879591689996 | epot = -210.498340069223 | etot = -170.290123660143
+212100  ekin = 22.4315926663025 |  erot = 21.1880029322249 | edyn = 43.6195955985275 | ebond = 6.93641302654442 | eexcv = 0 | estk = -138.975049383432 | ehbond = -59.3665959384113 | exstk = -24.7678962780369 | ecoaxstk = 0 | edh = 4.8983591511177 | epot = -211.274769422218 | etot = -167.655173823691
+212200  ekin = 21.5533962752145 |  erot = 22.0351405437206 | edyn = 43.5885368189351 | ebond = 6.74223369908579 | eexcv = 0 | estk = -138.265030094774 | ehbond = -55.7650169296962 | exstk = -23.694517643547 | ecoaxstk = 0 | edh = 4.93916514895304 | epot = -206.043165819978 | etot = -162.454629001043
+212300  ekin = 22.0100862579349 |  erot = 21.5168963851753 | edyn = 43.5269826431102 | ebond = 5.47861871973521 | eexcv = 0 | estk = -139.430510512284 | ehbond = -57.6969240397426 | exstk = -22.9272791510414 | ecoaxstk = 0 | edh = 4.89734843796343 | epot = -209.678746545369 | etot = -166.151763902259
+212400  ekin = 21.3303655255993 |  erot = 20.5122785186528 | edyn = 41.842644044252 | ebond = 7.65921345571013 | eexcv = 0 | estk = -140.33418682941 | ehbond = -57.1985538297175 | exstk = -23.7811988996109 | ecoaxstk = 0 | edh = 4.97913154559267 | epot = -208.675594557436 | etot = -166.832950513184
+212500  ekin = 19.9327514350796 |  erot = 20.9231835013778 | edyn = 40.8559349364575 | ebond = 6.88281296033375 | eexcv = 0 | estk = -138.994717660096 | ehbond = -59.4073760797728 | exstk = -23.185756634707 | ecoaxstk = 0 | edh = 4.92330436827903 | epot = -209.781733045963 | etot = -168.925798109505
+212600  ekin = 20.8488084878545 |  erot = 20.8700165830229 | edyn = 41.7188250708774 | ebond = 5.89252610781114 | eexcv = 0 | estk = -140.710231865007 | ehbond = -57.5610401494984 | exstk = -23.6379188865988 | ecoaxstk = 0 | edh = 4.93277447362057 | epot = -211.083890319673 | etot = -169.365065248795
+212700  ekin = 19.0160385947245 |  erot = 20.2383981189532 | edyn = 39.2544367136778 | ebond = 7.37133545982645 | eexcv = 0 | estk = -138.4430242871 | ehbond = -56.8293030080433 | exstk = -22.4789420391595 | ecoaxstk = 0 | edh = 4.97550566356593 | epot = -205.404428210911 | etot = -166.149991497233
+212800  ekin = 21.9697157865679 |  erot = 24.5844116616586 | edyn = 46.5541274482264 | ebond = 7.38871753424693 | eexcv = 0 | estk = -138.200858889793 | ehbond = -59.4801359966593 | exstk = -23.583274864292 | ecoaxstk = 0 | edh = 4.97673773860061 | epot = -208.898814477897 | etot = -162.344687029671
+212900  ekin = 25.0312567546299 |  erot = 19.925415921918 | edyn = 44.9566726765479 | ebond = 7.8519389356223 | eexcv = 0 | estk = -138.904296080299 | ehbond = -54.0424793548703 | exstk = -23.350751580373 | ecoaxstk = 0 | edh = 4.99767228241877 | epot = -203.447915797501 | etot = -158.491243120953
+213000  ekin = 23.27170848481 |  erot = 23.8010112555521 | edyn = 47.072719740362 | ebond = 7.97007753698651 | eexcv = 0 | estk = -139.787767145863 | ehbond = -57.7803645515666 | exstk = -22.9332470190815 | ecoaxstk = 0 | edh = 4.98025069307519 | epot = -207.551050486449 | etot = -160.478330746087
+213100  ekin = 21.4291750444712 |  erot = 22.5157588621139 | edyn = 43.9449339065851 | ebond = 7.71301157399682 | eexcv = 0 | estk = -138.920125252616 | ehbond = -58.672888454227 | exstk = -22.8185299101209 | ecoaxstk = 0 | edh = 5.0001303915861 | epot = -207.698401651381 | etot = -163.753467744796
+213200  ekin = 19.8219860201989 |  erot = 21.8550961402537 | edyn = 41.6770821604526 | ebond = 6.4540279148672 | eexcv = 0 | estk = -133.345763117315 | ehbond = -58.0411457507211 | exstk = -22.679431069568 | ecoaxstk = 0 | edh = 4.92921777487963 | epot = -202.683094247857 | etot = -161.006012087404
+213300  ekin = 22.824784317921 |  erot = 23.821227615852 | edyn = 46.646011933773 | ebond = 7.50823899815894 | eexcv = 0 | estk = -135.244472526376 | ehbond = -56.4393204117886 | exstk = -24.0637460053522 | ecoaxstk = 0 | edh = 4.81920933882723 | epot = -203.42009060653 | etot = -156.774078672757
+213400  ekin = 23.9043302098557 |  erot = 24.8636006604967 | edyn = 48.7679308703525 | ebond = 7.23467260618273 | eexcv = 0 | estk = -138.498663029046 | ehbond = -58.0096725222893 | exstk = -25.4478132308869 | ecoaxstk = 0 | edh = 4.80144870337461 | epot = -209.920027472665 | etot = -161.152096602313
+213500  ekin = 21.948025814721 |  erot = 22.7986907140396 | edyn = 44.7467165287606 | ebond = 7.87937700552414 | eexcv = 0 | estk = -137.203062909817 | ehbond = -56.3942454625994 | exstk = -23.7298245299444 | ecoaxstk = 0 | edh = 4.70401835056503 | epot = -204.743737546272 | etot = -159.997021017511
+213600  ekin = 22.3824518040585 |  erot = 22.1717070412064 | edyn = 44.5541588452649 | ebond = 7.55925717879069 | eexcv = 0 | estk = -136.947730458196 | ehbond = -58.2459404815271 | exstk = -23.1692737984945 | ecoaxstk = 0 | edh = 4.70752380851036 | epot = -206.096163750916 | etot = -161.542004905651
+213700  ekin = 21.7436458900816 |  erot = 21.952997307974 | edyn = 43.6966431980557 | ebond = 6.56839621959494 | eexcv = 0 | estk = -134.592316607823 | ehbond = -56.307864116997 | exstk = -24.9710465696813 | ecoaxstk = 0 | edh = 4.69957453420847 | epot = -204.603256540698 | etot = -160.906613342642
+213800  ekin = 24.2312156525221 |  erot = 19.6887904085344 | edyn = 43.9200060610565 | ebond = 6.74848005767044 | eexcv = 0 | estk = -135.129297092498 | ehbond = -58.8692614673014 | exstk = -24.3686994331389 | ecoaxstk = 0 | edh = 4.78391790506731 | epot = -206.834860030201 | etot = -162.914853969144
+213900  ekin = 24.9846696855721 |  erot = 22.2115759111722 | edyn = 47.1962455967442 | ebond = 7.83601782192798 | eexcv = 0 | estk = -133.345312820651 | ehbond = -57.9979693564767 | exstk = -24.9209582770728 | ecoaxstk = 0 | edh = 4.68266438080635 | epot = -203.745558251466 | etot = -156.549312654722
+214000  ekin = 23.6097548779544 |  erot = 21.0985784879215 | edyn = 44.7083333658759 | ebond = 6.67236831429736 | eexcv = 0 | estk = -137.497759406283 | ehbond = -57.3096846977863 | exstk = -23.4837219216182 | ecoaxstk = 0 | edh = 4.76667600075288 | epot = -206.852121710638 | etot = -162.143788344762
+214100  ekin = 23.2389669480182 |  erot = 23.5886664797408 | edyn = 46.827633427759 | ebond = 8.06302220173497 | eexcv = 0 | estk = -135.265019787707 | ehbond = -57.2773681160125 | exstk = -23.7693121487977 | ecoaxstk = 0 | edh = 4.84657285002214 | epot = -203.40210500076 | etot = -156.574471573001
+214200  ekin = 22.51873471436 |  erot = 21.9198503283651 | edyn = 44.4385850427252 | ebond = 8.74854630939292 | eexcv = 0.030682039742471 | estk = -137.389339733926 | ehbond = -52.1931597987714 | exstk = -23.1487410391388 | ecoaxstk = 0 | edh = 4.86543916397478 | epot = -199.086573058726 | etot = -154.647988016
+214300  ekin = 23.1703044291971 |  erot = 23.1940467361332 | edyn = 46.3643511653304 | ebond = 8.52783661153885 | eexcv = 0 | estk = -136.477348131808 | ehbond = -56.6450659867217 | exstk = -24.1363107386407 | ecoaxstk = 0 | edh = 4.81944999222009 | epot = -203.911438253411 | etot = -157.547087088081
+214400  ekin = 24.7700274570228 |  erot = 20.2931045816198 | edyn = 45.0631320386426 | ebond = 6.50059583536574 | eexcv = 0 | estk = -138.402595013393 | ehbond = -54.9737763522222 | exstk = -24.0179442264082 | ecoaxstk = 0 | edh = 4.79411835560938 | epot = -206.099601401048 | etot = -161.036469362406
+214500  ekin = 22.8442825972601 |  erot = 23.383330113811 | edyn = 46.2276127110711 | ebond = 8.28587550383543 | eexcv = 0 | estk = -135.114829114524 | ehbond = -57.5063687005189 | exstk = -24.5352241991675 | ecoaxstk = 0 | edh = 4.77380163461166 | epot = -204.096744875764 | etot = -157.869132164693
+214600  ekin = 23.3681188322935 |  erot = 21.1413084837722 | edyn = 44.5094273160658 | ebond = 6.19743188115175 | eexcv = 0 | estk = -138.551117625062 | ehbond = -54.9771683430121 | exstk = -25.5293255334454 | ecoaxstk = 0 | edh = 4.73625283374662 | epot = -208.123926786621 | etot = -163.614499470555
+214700  ekin = 23.1925552204425 |  erot = 23.9957070700159 | edyn = 47.1882622904584 | ebond = 7.1237401838923 | eexcv = 0 | estk = -136.697884996567 | ehbond = -60.2345735329107 | exstk = -23.0796263929343 | ecoaxstk = 0 | edh = 4.83344896777401 | epot = -208.054895770746 | etot = -160.866633480287
+214800  ekin = 19.4958243028898 |  erot = 22.0502530845394 | edyn = 41.5460773874292 | ebond = 6.39520098146081 | eexcv = 0 | estk = -133.9430516067 | ehbond = -57.8742261672528 | exstk = -24.5620657436727 | ecoaxstk = 0 | edh = 4.82336979861826 | epot = -205.160772737547 | etot = -163.614695350118
+214900  ekin = 21.7254979933126 |  erot = 20.2565430327101 | edyn = 41.9820410260227 | ebond = 6.95413821381458 | eexcv = 0 | estk = -138.879610282314 | ehbond = -55.8762120435517 | exstk = -25.4771439672303 | ecoaxstk = 0 | edh = 4.82730398697682 | epot = -208.451524092304 | etot = -166.469483066282
+215000  ekin = 20.6745874285938 |  erot = 22.2369111035289 | edyn = 42.9114985321227 | ebond = 6.38373961303154 | eexcv = 0 | estk = -139.549828940112 | ehbond = -57.0316514100102 | exstk = -23.4652328557312 | ecoaxstk = 0 | edh = 4.89364515520179 | epot = -208.76932843762 | etot = -165.857829905497
+215100  ekin = 21.411991446943 |  erot = 19.7365230528071 | edyn = 41.1485144997502 | ebond = 7.82619967447122 | eexcv = 0.121715653475316 | estk = -138.466704109725 | ehbond = -56.8124635404246 | exstk = -24.1086012517167 | ecoaxstk = 0 | edh = 4.97929490328144 | epot = -206.460558670638 | etot = -165.312044170888
+215200  ekin = 22.6944794776842 |  erot = 22.0272319048079 | edyn = 44.7217113824921 | ebond = 6.33875745112358 | eexcv = 0 | estk = -138.283258971051 | ehbond = -56.3756957109255 | exstk = -23.6570744149846 | ecoaxstk = 0 | edh = 4.96186538884278 | epot = -207.015406256995 | etot = -162.293694874503
+215300  ekin = 21.5178063346142 |  erot = 23.3274724047041 | edyn = 44.8452787393183 | ebond = 6.45037980454363 | eexcv = 0 | estk = -139.528045157057 | ehbond = -58.0262507533501 | exstk = -23.106228239877 | ecoaxstk = 0 | edh = 4.91877179423504 | epot = -209.291372551505 | etot = -164.446093812187
+215400  ekin = 22.9330729557682 |  erot = 21.3754409644248 | edyn = 44.308513920193 | ebond = 6.66392236494814 | eexcv = 0 | estk = -139.821457482844 | ehbond = -55.8051439594502 | exstk = -22.2467054218114 | ecoaxstk = 0 | edh = 4.90382080216896 | epot = -206.305563696988 | etot = -161.997049776795
+215500  ekin = 23.7826098025796 |  erot = 22.020087642749 | edyn = 45.8026974453286 | ebond = 6.58058198582414 | eexcv = 0 | estk = -138.281671966636 | ehbond = -56.8253241770812 | exstk = -23.329781203955 | ecoaxstk = 0 | edh = 4.90856841658853 | epot = -206.947626945259 | etot = -161.144929499931
+215600  ekin = 21.3421623660785 |  erot = 22.1170758940403 | edyn = 43.4592382601188 | ebond = 7.53148060829903 | eexcv = 0 | estk = -136.038632374684 | ehbond = -58.9892946087525 | exstk = -24.0310155950656 | ecoaxstk = 0 | edh = 4.91421049259897 | epot = -206.613251477604 | etot = -163.154013217485
+215700  ekin = 24.2008197077838 |  erot = 22.5383187290614 | edyn = 46.7391384368453 | ebond = 6.59383744100722 | eexcv = 0 | estk = -139.506213008137 | ehbond = -58.0124509421962 | exstk = -24.4910533950722 | ecoaxstk = 0 | edh = 4.9033065102153 | epot = -210.512573394183 | etot = -163.773434957338
+215800  ekin = 21.1922917742319 |  erot = 20.777365199529 | edyn = 41.9696569737608 | ebond = 7.53040289798224 | eexcv = 0 | estk = -138.702814136706 | ehbond = -57.3249522067667 | exstk = -24.4016415922719 | ecoaxstk = 0 | edh = 4.80638632829004 | epot = -208.092618709472 | etot = -166.122961735712
+215900  ekin = 20.5194406968522 |  erot = 21.1509084059262 | edyn = 41.6703491027784 | ebond = 7.11943698272336 | eexcv = 0 | estk = -139.524692935801 | ehbond = -55.0954192054396 | exstk = -24.896475087928 | ecoaxstk = 0 | edh = 4.84386451153097 | epot = -207.553285734914 | etot = -165.882936632136
+216000  ekin = 23.9461940428474 |  erot = 20.1533834123178 | edyn = 44.0995774551652 | ebond = 6.22462178210549 | eexcv = 0 | estk = -140.703489702427 | ehbond = -57.4120915276896 | exstk = -24.8248876504966 | ecoaxstk = 0 | edh = 4.86756742356583 | epot = -211.848279674942 | etot = -167.748702219777
+216100  ekin = 21.1121067605312 |  erot = 25.6423540779339 | edyn = 46.7544608384651 | ebond = 6.47117279697547 | eexcv = 0 | estk = -138.07415616931 | ehbond = -56.4481685611164 | exstk = -24.3254139387032 | ecoaxstk = 0 | edh = 4.94412842121194 | epot = -207.432437450943 | etot = -160.677976612478
+216200  ekin = 25.2030100379818 |  erot = 22.799140367844 | edyn = 48.0021504058258 | ebond = 6.22178933039399 | eexcv = 0 | estk = -138.899107422538 | ehbond = -58.7291022058053 | exstk = -24.6726070991745 | ecoaxstk = 0 | edh = 4.83682483136678 | epot = -211.242202565757 | etot = -163.240052159931
+216300  ekin = 20.7291325568182 |  erot = 24.1523228868924 | edyn = 44.8814554437106 | ebond = 6.77041642598689 | eexcv = 0 | estk = -137.483769271737 | ehbond = -57.3151868397625 | exstk = -24.1735694709591 | ecoaxstk = 0 | edh = 4.8629535015847 | epot = -207.339155654887 | etot = -162.457700211176
+216400  ekin = 23.3363648090034 |  erot = 22.7428364271521 | edyn = 46.0792012361555 | ebond = 7.71410355454946 | eexcv = 0 | estk = -136.093297136641 | ehbond = -55.2241986709595 | exstk = -23.8602957780453 | ecoaxstk = 0 | edh = 4.84424016684014 | epot = -202.619447864257 | etot = -156.540246628101
+216500  ekin = 21.9709364936454 |  erot = 21.6785194551362 | edyn = 43.6494559487816 | ebond = 7.68908007840574 | eexcv = 0 | estk = -137.244376023749 | ehbond = -57.7400070215747 | exstk = -23.8483799661477 | ecoaxstk = 0 | edh = 4.85731508257316 | epot = -206.286367850493 | etot = -162.636911901711
+216600  ekin = 22.9308144079516 |  erot = 23.1976589977921 | edyn = 46.1284734057437 | ebond = 6.85954861880149 | eexcv = 0 | estk = -135.919494291477 | ehbond = -57.94265099711 | exstk = -24.3736797870308 | ecoaxstk = 0 | edh = 4.79291193767574 | epot = -206.58336451914 | etot = -160.454891113396
+216700  ekin = 23.2413791555153 |  erot = 22.346705780811 | edyn = 45.5880849363264 | ebond = 6.34538103413627 | eexcv = 0 | estk = -137.973283333146 | ehbond = -56.9009301377669 | exstk = -24.861235084427 | ecoaxstk = 0 | edh = 4.81530698953135 | epot = -208.574760531672 | etot = -162.986675595346
+216800  ekin = 21.5014323840138 |  erot = 21.5800370354799 | edyn = 43.0814694194937 | ebond = 7.32059473018909 | eexcv = 0 | estk = -138.449562518132 | ehbond = -56.663587512355 | exstk = -24.0976906648722 | ecoaxstk = 0 | edh = 4.86631019686739 | epot = -207.023935768302 | etot = -163.942466348809
+216900  ekin = 24.4275661683832 |  erot = 18.8531619110116 | edyn = 43.2807280793948 | ebond = 7.98779502011223 | eexcv = 0 | estk = -137.100333692168 | ehbond = -59.629569872244 | exstk = -24.9750559844293 | ecoaxstk = 0 | edh = 4.75044689549004 | epot = -208.96671763324 | etot = -165.685989553845
+217000  ekin = 22.0680714287299 |  erot = 21.2982113874002 | edyn = 43.36628281613 | ebond = 8.27273009930878 | eexcv = 0 | estk = -134.665785251009 | ehbond = -58.9004969457686 | exstk = -26.6815132333118 | ecoaxstk = 0 | edh = 4.80919712085823 | epot = -207.165868209922 | etot = -163.799585393792
+217100  ekin = 23.2817177024383 |  erot = 22.3342556825946 | edyn = 45.6159733850328 | ebond = 6.56452260608672 | eexcv = 0 | estk = -139.712179909451 | ehbond = -58.8711738291199 | exstk = -25.3129723819971 | ecoaxstk = 0 | edh = 4.79830260113992 | epot = -212.533500913342 | etot = -166.917527528309
+217200  ekin = 23.1896264734511 |  erot = 20.9479193325674 | edyn = 44.1375458060185 | ebond = 6.56151875099074 | eexcv = 0 | estk = -137.249391693446 | ehbond = -55.1981029106195 | exstk = -24.2868514851751 | ecoaxstk = 0 | edh = 4.79767501894873 | epot = -205.375152319301 | etot = -161.237606513282
+217300  ekin = 19.3294326249172 |  erot = 20.5004505659493 | edyn = 39.8298831908665 | ebond = 6.93691056661441 | eexcv = 0 | estk = -136.086854465848 | ehbond = -58.1561007218486 | exstk = -24.8639520729944 | ecoaxstk = 0 | edh = 4.81505831993472 | epot = -207.354938374141 | etot = -167.525055183275
+217400  ekin = 23.3289456820893 |  erot = 23.4065947350692 | edyn = 46.7355404171586 | ebond = 6.83921282649052 | eexcv = 0 | estk = -139.011414214928 | ehbond = -56.6408475532557 | exstk = -24.4779226437844 | ecoaxstk = 0 | edh = 4.90386259354575 | epot = -208.387108991932 | etot = -161.651568574773
+217500  ekin = 21.3474096175952 |  erot = 21.3308429470882 | edyn = 42.6782525646834 | ebond = 6.67841573124423 | eexcv = 0 | estk = -134.641347289704 | ehbond = -56.9909403049403 | exstk = -25.4653482328325 | ecoaxstk = 0 | edh = 4.80585789700563 | epot = -205.613362199227 | etot = -162.935109634543
+217600  ekin = 23.1933452214735 |  erot = 22.8299463349159 | edyn = 46.0232915563893 | ebond = 7.38460080063524 | eexcv = 0 | estk = -137.075397420964 | ehbond = -55.961835140754 | exstk = -24.696187170823 | ecoaxstk = 0 | edh = 4.82279967248966 | epot = -205.526019259416 | etot = -159.502727703027
+217700  ekin = 21.7392862880413 |  erot = 21.2709524934278 | edyn = 43.0102387814691 | ebond = 6.05532227006442 | eexcv = 0 | estk = -134.126021398553 | ehbond = -56.7457624954123 | exstk = -23.3944676945444 | ecoaxstk = 0 | edh = 4.8385428484345 | epot = -203.372386470011 | etot = -160.362147688542
+217800  ekin = 20.9656119383164 |  erot = 23.1299235535416 | edyn = 44.095535491858 | ebond = 6.0840203581163 | eexcv = 0 | estk = -134.484171517536 | ehbond = -55.5158896236052 | exstk = -24.7553954243366 | ecoaxstk = 0 | edh = 4.87186644698399 | epot = -203.799569760377 | etot = -159.704034268519
+217900  ekin = 21.8947831082735 |  erot = 23.821606221765 | edyn = 45.7163893300385 | ebond = 6.77033035557846 | eexcv = 0 | estk = -135.917458381949 | ehbond = -57.3357766652302 | exstk = -24.5442470946892 | ecoaxstk = 0 | edh = 4.85327341534064 | epot = -206.173878370949 | etot = -160.457489040911
+218000  ekin = 21.8933211647001 |  erot = 21.9533950388069 | edyn = 43.846716203507 | ebond = 6.54243107570862 | eexcv = 0 | estk = -135.478235293147 | ehbond = -54.4303556817874 | exstk = -26.079665023268 | ecoaxstk = 0 | edh = 4.76956474258426 | epot = -204.676260179909 | etot = -160.829543976402
+218100  ekin = 21.6558003280314 |  erot = 22.9343160194699 | edyn = 44.5901163475013 | ebond = 7.44967779860204 | eexcv = 0 | estk = -136.669339725801 | ehbond = -56.3053022139213 | exstk = -24.5598464253123 | ecoaxstk = 0 | edh = 4.77295564741281 | epot = -205.31185491902 | etot = -160.721738571519
+218200  ekin = 24.0899807827657 |  erot = 20.7777565968242 | edyn = 44.86773737959 | ebond = 7.43646245538579 | eexcv = 0 | estk = -135.993491109526 | ehbond = -60.9831240330591 | exstk = -24.2682366526625 | ecoaxstk = 0 | edh = 4.87695264993105 | epot = -208.931436689931 | etot = -164.063699310341
+218300  ekin = 20.1017239430722 |  erot = 21.6945611773425 | edyn = 41.7962851204148 | ebond = 6.56845192362192 | eexcv = 0 | estk = -138.902547018159 | ehbond = -54.9813938518429 | exstk = -24.2425576746272 | ecoaxstk = 0 | edh = 4.8635964857939 | epot = -206.694450135213 | etot = -164.898165014798
+218400  ekin = 22.2942137476822 |  erot = 20.5701833565395 | edyn = 42.8643971042217 | ebond = 6.54347858879915 | eexcv = 0 | estk = -138.477096457943 | ehbond = -56.1976134138108 | exstk = -23.2118537914046 | ecoaxstk = 0 | edh = 4.87877195811027 | epot = -206.464313116249 | etot = -163.599916012027
+218500  ekin = 23.4275673913556 |  erot = 20.8622544066212 | edyn = 44.2898217979767 | ebond = 7.10801395306782 | eexcv = 0 | estk = -137.032806031895 | ehbond = -60.2660547517688 | exstk = -25.7764551488754 | ecoaxstk = 0 | edh = 4.90798731722025 | epot = -211.059314662251 | etot = -166.769492864275
+218600  ekin = 22.150029717343 |  erot = 19.9607928454559 | edyn = 42.110822562799 | ebond = 6.43494041914942 | eexcv = 0 | estk = -135.972703461478 | ehbond = -54.3104528938782 | exstk = -25.5160188744226 | ecoaxstk = 0 | edh = 4.91591566389156 | epot = -204.448319146738 | etot = -162.337496583939
+218700  ekin = 20.3381474061202 |  erot = 20.8175517177752 | edyn = 41.1556991238953 | ebond = 8.79121024467886 | eexcv = 0 | estk = -135.852475612202 | ehbond = -60.1951450241612 | exstk = -23.2251159393297 | ecoaxstk = 0 | edh = 4.9215379725993 | epot = -205.559988358415 | etot = -164.404289234519
+218800  ekin = 21.0601793264318 |  erot = 21.1523421766609 | edyn = 42.2125215030928 | ebond = 6.73981501963488 | eexcv = 0 | estk = -137.742641583439 | ehbond = -57.3425260766786 | exstk = -24.1210703237281 | ecoaxstk = 0 | edh = 4.91327784125568 | epot = -207.553145122955 | etot = -165.340623619862
+218900  ekin = 23.877628790144 |  erot = 22.0917407243401 | edyn = 45.9693695144841 | ebond = 6.91377427537391 | eexcv = 0 | estk = -132.833097712742 | ehbond = -58.1563597196685 | exstk = -24.0491731563789 | ecoaxstk = 0 | edh = 4.83530633346788 | epot = -203.289549979948 | etot = -157.320180465464
+219000  ekin = 22.3091141288445 |  erot = 21.803792334619 | edyn = 44.1129064634635 | ebond = 8.10765695029014 | eexcv = 0 | estk = -135.214858677916 | ehbond = -54.6675683138322 | exstk = -24.302010244097 | ecoaxstk = 0 | edh = 4.75595310724909 | epot = -201.320827178306 | etot = -157.207920714842
+219100  ekin = 23.2415528991287 |  erot = 21.5509153313848 | edyn = 44.7924682305135 | ebond = 6.61111470424591 | eexcv = 0 | estk = -134.972078200898 | ehbond = -53.7413325537054 | exstk = -25.9355244272938 | ecoaxstk = 0 | edh = 4.7107170194772 | epot = -203.327103458174 | etot = -158.53463522766
+219200  ekin = 21.9843814156813 |  erot = 23.2548764492177 | edyn = 45.239257864899 | ebond = 7.92059359506405 | eexcv = 0 | estk = -136.494323338912 | ehbond = -57.9438629313478 | exstk = -24.6111513720939 | ecoaxstk = 0 | edh = 4.69891192758079 | epot = -206.429832119708 | etot = -161.190574254809
+219300  ekin = 20.9938380950071 |  erot = 23.4026457671727 | edyn = 44.3964838621798 | ebond = 7.18004475029526 | eexcv = 0 | estk = -134.688976839232 | ehbond = -54.5236902852172 | exstk = -25.9849153011708 | ecoaxstk = 0 | edh = 4.69937428777316 | epot = -203.318163387552 | etot = -158.921679525372
+219400  ekin = 23.0292093729517 |  erot = 21.314552629098 | edyn = 44.3437620020498 | ebond = 7.62975819538615 | eexcv = 0 | estk = -133.365126722679 | ehbond = -56.9975570717981 | exstk = -26.4989142321883 | ecoaxstk = 0 | edh = 4.65340012189499 | epot = -204.578439709384 | etot = -160.234677707335
+219500  ekin = 25.016553284073 |  erot = 21.456494452232 | edyn = 46.4730477363049 | ebond = 6.02898858026406 | eexcv = 0 | estk = -135.967460554574 | ehbond = -58.5557490162414 | exstk = -24.2650422168921 | ecoaxstk = 0 | edh = 4.74066107373128 | epot = -208.018602133713 | etot = -161.545554397408
+219600  ekin = 22.1682384605639 |  erot = 21.7154767735668 | edyn = 43.8837152341307 | ebond = 7.88744491442745 | eexcv = 0 | estk = -133.394315683975 | ehbond = -56.5028431968525 | exstk = -25.5855257848614 | ecoaxstk = 0 | edh = 4.71818761269445 | epot = -202.877052138567 | etot = -158.993336904436
+219700  ekin = 23.1413720008156 |  erot = 21.8334829311236 | edyn = 44.9748549319392 | ebond = 7.82116975692276 | eexcv = 0 | estk = -134.808372861345 | ehbond = -56.6812182563287 | exstk = -27.6076613626007 | ecoaxstk = 0 | edh = 4.68048520551734 | epot = -206.595597517834 | etot = -161.620742585895
+219800  ekin = 23.556520383634 |  erot = 21.469976760727 | edyn = 45.026497144361 | ebond = 7.54240353475573 | eexcv = 0 | estk = -134.382060575342 | ehbond = -54.9820895718738 | exstk = -26.6754865136465 | ecoaxstk = 0 | edh = 4.66949290902622 | epot = -203.82774021708 | etot = -158.801243072719
+219900  ekin = 25.4117540121923 |  erot = 19.4652153157214 | edyn = 44.8769693279137 | ebond = 7.12810001559781 | eexcv = 0 | estk = -135.839510791449 | ehbond = -57.7243490125191 | exstk = -24.9232220887524 | ecoaxstk = 0 | edh = 4.70254926332276 | epot = -206.6564326138 | etot = -161.779463285886
+220000  ekin = 23.436299173228 |  erot = 23.4069613434063 | edyn = 46.8432605166343 | ebond = 6.23738774387214 | eexcv = 0 | estk = -134.74562068491 | ehbond = -57.8478371130678 | exstk = -24.4573555597544 | ecoaxstk = 0 | edh = 4.70546825240359 | epot = -206.107957361456 | etot = -159.264696844822
+220100  ekin = 21.50305394101 |  erot = 20.9489006075038 | edyn = 42.4519545485138 | ebond = 6.12214167552795 | eexcv = 0 | estk = -135.339434215841 | ehbond = -55.457833591699 | exstk = -25.6854381843032 | ecoaxstk = 0 | edh = 4.68584099197522 | epot = -205.67472332434 | etot = -163.222768775826
+220200  ekin = 20.4410912949851 |  erot = 22.6761321279451 | edyn = 43.1172234229302 | ebond = 5.59172799000798 | eexcv = 0 | estk = -133.796393194412 | ehbond = -57.5928859489985 | exstk = -26.2770520299337 | ecoaxstk = 0 | edh = 4.70044508355025 | epot = -207.374158099786 | etot = -164.256934676856
+220300  ekin = 21.8285646044571 |  erot = 23.1781501981068 | edyn = 45.0067148025639 | ebond = 6.41821356175532 | eexcv = 0 | estk = -137.299075667413 | ehbond = -60.0225717657311 | exstk = -25.3843212785524 | ecoaxstk = 0 | edh = 4.75092286261952 | epot = -211.536832287322 | etot = -166.530117484758
+220400  ekin = 21.0269243650652 |  erot = 21.426607658631 | edyn = 42.4535320236962 | ebond = 7.3304255443451 | eexcv = 0 | estk = -138.07309453527 | ehbond = -58.5093418063521 | exstk = -25.5791929917158 | ecoaxstk = 0 | edh = 4.72544981220749 | epot = -210.105753976785 | etot = -167.652221953089
+220500  ekin = 21.7649210145986 |  erot = 22.080157832981 | edyn = 43.8450788475796 | ebond = 6.6108878671755 | eexcv = 0 | estk = -136.080386570142 | ehbond = -56.6316743364042 | exstk = -25.5402352048682 | ecoaxstk = 0 | edh = 4.69491016763451 | epot = -206.946498076604 | etot = -163.101419229025
+220600  ekin = 21.5363193977125 |  erot = 20.8039315801264 | edyn = 42.3402509778389 | ebond = 7.09200614274103 | eexcv = 0 | estk = -135.406057357021 | ehbond = -57.7822156241886 | exstk = -26.4191472276899 | ecoaxstk = 0 | edh = 4.75995040673905 | epot = -207.755463659419 | etot = -165.41521268158
+220700  ekin = 22.428399995516 |  erot = 20.8192083934257 | edyn = 43.2476083889417 | ebond = 6.41677897865115 | eexcv = 0 | estk = -136.938531629027 | ehbond = -58.9731558686131 | exstk = -24.8862198003042 | ecoaxstk = 0 | edh = 4.7693363385804 | epot = -209.611791980713 | etot = -166.364183591771
+220800  ekin = 20.296298758865 |  erot = 21.9518887596487 | edyn = 42.2481875185137 | ebond = 6.69847831874278 | eexcv = 0 | estk = -137.78915413377 | ehbond = -58.7803767251521 | exstk = -24.5334181553547 | ecoaxstk = 0 | edh = 4.69933505826414 | epot = -209.70513563727 | etot = -167.456948118757
+220900  ekin = 22.0427454100277 |  erot = 22.0381523057124 | edyn = 44.0808977157401 | ebond = 7.27454600900634 | eexcv = 0 | estk = -140.894863841721 | ehbond = -58.843675305688 | exstk = -25.1116815667659 | ecoaxstk = 0 | edh = 4.745548685076 | epot = -212.830126020092 | etot = -168.749228304352
+221000  ekin = 23.6826870232431 |  erot = 24.2085887335126 | edyn = 47.8912757567558 | ebond = 7.87266702872529 | eexcv = 0 | estk = -138.913566312889 | ehbond = -58.1122011198517 | exstk = -25.0832150215588 | ecoaxstk = 0 | edh = 4.73529971742833 | epot = -209.501015708145 | etot = -161.60973995139
+221100  ekin = 22.0063621581215 |  erot = 22.6514035805792 | edyn = 44.6577657387007 | ebond = 8.24310621920135 | eexcv = 0 | estk = -139.845650127599 | ehbond = -53.0558277013211 | exstk = -25.0317340193377 | ecoaxstk = 0 | edh = 4.82075837067466 | epot = -204.869347258382 | etot = -160.211581519681
+221200  ekin = 22.583272468328 |  erot = 23.983480139701 | edyn = 46.566752608029 | ebond = 6.17960126653158 | eexcv = 0 | estk = -137.617006390973 | ehbond = -56.2428723855237 | exstk = -25.5830719978242 | ecoaxstk = 0 | edh = 4.69669611446373 | epot = -208.566653393325 | etot = -161.999900785296
+221300  ekin = 23.0904377090055 |  erot = 24.7372610715365 | edyn = 47.827698780542 | ebond = 6.29840181462013 | eexcv = 0 | estk = -136.831188532233 | ehbond = -56.4672503075035 | exstk = -24.9401794471221 | ecoaxstk = 0 | edh = 4.7231969707345 | epot = -207.217019501504 | etot = -159.389320720962
+221400  ekin = 25.0001791120684 |  erot = 23.4702605106284 | edyn = 48.4704396226968 | ebond = 6.61163024091884 | eexcv = 0 | estk = -137.02480003869 | ehbond = -58.8861346907234 | exstk = -23.0118693030743 | ecoaxstk = 0 | edh = 4.74974099638829 | epot = -207.561432795181 | etot = -159.090993172484
+221500  ekin = 23.3784848583062 |  erot = 22.6232793669712 | edyn = 46.0017642252775 | ebond = 7.06462845181837 | eexcv = 0 | estk = -138.467429306505 | ehbond = -58.2970875822305 | exstk = -23.5724585677594 | ecoaxstk = 0 | edh = 4.79335189797585 | epot = -208.478995106701 | etot = -162.477230881423
+221600  ekin = 20.6129330161637 |  erot = 23.7773233591577 | edyn = 44.3902563753214 | ebond = 7.16558178337987 | eexcv = 0 | estk = -138.946685880943 | ehbond = -56.4895453525581 | exstk = -24.4801111347189 | ecoaxstk = 0 | edh = 4.8006994169282 | epot = -207.950061167912 | etot = -163.559804792591
+221700  ekin = 22.7348220963475 |  erot = 22.9312558634613 | edyn = 45.6660779598088 | ebond = 7.29990542294017 | eexcv = 0 | estk = -138.008776644338 | ehbond = -56.9139499810898 | exstk = -24.5969109203955 | ecoaxstk = 0 | edh = 4.75274743359212 | epot = -207.466984689291 | etot = -161.800906729482
+221800  ekin = 22.6125300027921 |  erot = 21.6757912057162 | edyn = 44.2883212085083 | ebond = 7.16632733205873 | eexcv = 0 | estk = -137.210125997561 | ehbond = -55.5117572811378 | exstk = -23.8524171983591 | ecoaxstk = 0 | edh = 4.81417322897319 | epot = -204.593799916026 | etot = -160.305478707518
+221900  ekin = 24.0609394754964 |  erot = 23.105952089237 | edyn = 47.1668915647334 | ebond = 7.56204914880793 | eexcv = 0 | estk = -138.052612685718 | ehbond = -58.6377729097953 | exstk = -24.1060992701607 | ecoaxstk = 0 | edh = 4.68786319990211 | epot = -208.546572516964 | etot = -161.379680952231
+222000  ekin = 23.5711376580609 |  erot = 24.3352957511555 | edyn = 47.9064334092164 | ebond = 6.62899172384857 | eexcv = 0 | estk = -137.671810157105 | ehbond = -54.3470802465426 | exstk = -24.5490242015274 | ecoaxstk = 0 | edh = 4.74026982540277 | epot = -205.198653055924 | etot = -157.292219646707
+222100  ekin = 20.8379166226 |  erot = 20.4457543659043 | edyn = 41.2836709885043 | ebond = 7.43437294314025 | eexcv = 0 | estk = -137.955227253663 | ehbond = -58.1531777950626 | exstk = -21.5410311755984 | ecoaxstk = 0 | edh = 4.77417053366809 | epot = -205.440892747516 | etot = -164.157221759011
+222200  ekin = 22.4225596417995 |  erot = 23.2877620069944 | edyn = 45.710321648794 | ebond = 7.01757444138842 | eexcv = 0 | estk = -139.275546160436 | ehbond = -52.5895739964156 | exstk = -24.5263162116071 | ecoaxstk = 0 | edh = 4.66785090542798 | epot = -204.706011021642 | etot = -158.995689372848
+222300  ekin = 21.4357244835649 |  erot = 24.4866211380516 | edyn = 45.9223456216165 | ebond = 5.31922102472804 | eexcv = 0 | estk = -137.482305385111 | ehbond = -55.5979705421043 | exstk = -22.5826620373759 | ecoaxstk = 0 | edh = 4.73507337811447 | epot = -205.608643561749 | etot = -159.686297940133
+222400  ekin = 25.0618789417338 |  erot = 21.2297835158677 | edyn = 46.2916624576015 | ebond = 7.22411086391955 | eexcv = 0 | estk = -135.193708938586 | ehbond = -56.4792012907456 | exstk = -24.5490096048983 | ecoaxstk = 0 | edh = 4.78189388955224 | epot = -204.215915080758 | etot = -157.924252623156
+222500  ekin = 21.2275049698717 |  erot = 24.1842702681653 | edyn = 45.4117752380369 | ebond = 7.06888755695708 | eexcv = 0 | estk = -136.189593268162 | ehbond = -57.6784218186083 | exstk = -22.5940116791888 | ecoaxstk = 0 | edh = 4.97527347193994 | epot = -204.417865737062 | etot = -159.006090499025
+222600  ekin = 23.6309145796888 |  erot = 21.4135743270727 | edyn = 45.0444889067615 | ebond = 7.70009097029016 | eexcv = 0 | estk = -138.610430055296 | ehbond = -57.2252517614483 | exstk = -23.4231850065786 | ecoaxstk = 0 | edh = 4.97488099417716 | epot = -206.583894858856 | etot = -161.539405952094
+222700  ekin = 22.917677893921 |  erot = 23.4641736000935 | edyn = 46.3818514940144 | ebond = 7.74054383658766 | eexcv = 0 | estk = -140.332310304163 | ehbond = -58.0967102748352 | exstk = -22.7854549133297 | ecoaxstk = 0 | edh = 4.98549121398299 | epot = -208.488440441758 | etot = -162.106588947743
+222800  ekin = 21.857295019506 |  erot = 20.8154499114229 | edyn = 42.6727449309288 | ebond = 7.60892707057338 | eexcv = 0 | estk = -143.205139524503 | ehbond = -53.9370642621067 | exstk = -23.1688399095167 | ecoaxstk = 0 | edh = 5.05918333143065 | epot = -207.642933294122 | etot = -164.970188363193
+222900  ekin = 23.7753518229296 |  erot = 21.9085041009672 | edyn = 45.6838559238969 | ebond = 7.20475124578499 | eexcv = 0 | estk = -142.56264313416 | ehbond = -55.3775412016755 | exstk = -22.1698509546806 | ecoaxstk = 0 | edh = 5.00450479550953 | epot = -207.900779249221 | etot = -162.216923325324
+223000  ekin = 21.4801451546453 |  erot = 22.2055415882503 | edyn = 43.6856867428957 | ebond = 7.28901767694197 | eexcv = 0 | estk = -141.178978361977 | ehbond = -52.6568433983745 | exstk = -21.6780028471332 | ecoaxstk = 0 | edh = 4.97425987429887 | epot = -203.250547056244 | etot = -159.564860313348
+223100  ekin = 23.5047977058483 |  erot = 22.6610499159737 | edyn = 46.165847621822 | ebond = 7.40885466033889 | eexcv = 0 | estk = -138.068442970595 | ehbond = -55.7953196805609 | exstk = -21.5486818967876 | ecoaxstk = 0 | edh = 5.04727926940606 | epot = -202.956310618199 | etot = -156.790462996377
+223200  ekin = 22.2347264382978 |  erot = 25.9551108137624 | edyn = 48.1898372520602 | ebond = 6.7502175468196 | eexcv = 0 | estk = -141.699705266774 | ehbond = -56.6706946927076 | exstk = -21.1982767101986 | ecoaxstk = 0 | edh = 5.10743929976964 | epot = -207.711019823091 | etot = -159.521182571031
+223300  ekin = 21.0176632477305 |  erot = 23.4908192240743 | edyn = 44.5084824718048 | ebond = 7.13361270795886 | eexcv = 0 | estk = -137.84741092807 | ehbond = -57.6584887784534 | exstk = -23.5063078645927 | ecoaxstk = 0 | edh = 4.98101178477109 | epot = -206.897583078387 | etot = -162.389100606582
+223400  ekin = 22.2261494003164 |  erot = 22.5137843598566 | edyn = 44.7399337601729 | ebond = 7.68498030755857 | eexcv = 0 | estk = -140.279954958134 | ehbond = -56.3116096656852 | exstk = -23.2278824296447 | ecoaxstk = 0 | edh = 4.94643424034123 | epot = -207.188032505564 | etot = -162.448098745391
+223500  ekin = 23.3234659588726 |  erot = 23.8968477537511 | edyn = 47.2203137126237 | ebond = 7.22612553507363 | eexcv = 0 | estk = -141.226917160685 | ehbond = -54.0373979942564 | exstk = -23.6644061299374 | ecoaxstk = 0 | edh = 4.93764982788127 | epot = -206.764945921924 | etot = -159.5446322093
+223600  ekin = 21.5959384966784 |  erot = 21.9507969842783 | edyn = 43.5467354809567 | ebond = 8.40836185604083 | eexcv = 0 | estk = -141.971782260261 | ehbond = -54.8163394434057 | exstk = -23.7891281809859 | ecoaxstk = 0 | edh = 5.00354286624717 | epot = -207.165345162364 | etot = -163.618609681408
+223700  ekin = 22.6465713309456 |  erot = 20.9867607267863 | edyn = 43.6333320577319 | ebond = 7.88165149989942 | eexcv = 0 | estk = -138.892701865985 | ehbond = -53.135660854735 | exstk = -24.6714281111817 | ecoaxstk = 0 | edh = 4.9815449452681 | epot = -203.836594386734 | etot = -160.203262329002
+223800  ekin = 23.2423413571608 |  erot = 19.7692387515103 | edyn = 43.011580108671 | ebond = 7.90857826752938 | eexcv = 0 | estk = -139.432860685785 | ehbond = -57.1167223808329 | exstk = -23.0253503635689 | ecoaxstk = 0 | edh = 4.97585017264109 | epot = -206.690504990016 | etot = -163.678924881345
+223900  ekin = 22.9025064766744 |  erot = 21.4626748310645 | edyn = 44.3651813077389 | ebond = 6.0083682609837 | eexcv = 0 | estk = -140.275149396165 | ehbond = -53.9757327002221 | exstk = -22.5429188438913 | ecoaxstk = 0 | edh = 4.89410368498121 | epot = -205.891328994313 | etot = -161.526147686574
+224000  ekin = 25.0439806798644 |  erot = 21.0965579933926 | edyn = 46.1405386732569 | ebond = 7.67262518412594 | eexcv = 0 | estk = -143.202401041362 | ehbond = -56.3501897131156 | exstk = -22.1532020891719 | ecoaxstk = 0 | edh = 4.89307766856019 | epot = -209.140089990964 | etot = -162.999551317707
+224100  ekin = 22.9458369903812 |  erot = 18.9674717882258 | edyn = 41.913308778607 | ebond = 6.79275286015307 | eexcv = 0 | estk = -141.827100305872 | ehbond = -52.3184248401897 | exstk = -23.5724157549834 | ecoaxstk = 0 | edh = 4.90748008222549 | epot = -206.017707958667 | etot = -164.10439918006
+224200  ekin = 21.9615587607433 |  erot = 20.8859915353245 | edyn = 42.8475502960678 | ebond = 8.87538307555907 | eexcv = 0 | estk = -140.682468822212 | ehbond = -57.0636069799972 | exstk = -24.5473536968613 | ecoaxstk = 0 | edh = 4.82369413743921 | epot = -208.594352286073 | etot = -165.746801990005
+224300  ekin = 19.9141054714426 |  erot = 20.751946673105 | edyn = 40.6660521445476 | ebond = 7.11345569057992 | eexcv = 0 | estk = -138.312657868185 | ehbond = -56.4050889374268 | exstk = -23.506316941701 | ecoaxstk = 0 | edh = 4.77362687645395 | epot = -206.336981180279 | etot = -165.670929035732
+224400  ekin = 24.1189805968957 |  erot = 23.3718714702728 | edyn = 47.4908520671685 | ebond = 6.21747774478961 | eexcv = 0 | estk = -138.064077356524 | ehbond = -57.8322991193876 | exstk = -23.9682276941149 | ecoaxstk = 0 | edh = 4.76836563867231 | epot = -208.878760786564 | etot = -161.387908719396
+224500  ekin = 23.5063250702965 |  erot = 21.0303063837027 | edyn = 44.5366314539992 | ebond = 6.53825033763713 | eexcv = 0 | estk = -136.741654852248 | ehbond = -60.210126289066 | exstk = -23.5410514848054 | ecoaxstk = 0 | edh = 4.77282538332934 | epot = -209.181756905153 | etot = -164.645125451154
+224600  ekin = 23.2297791026483 |  erot = 21.2386384978088 | edyn = 44.4684176004572 | ebond = 6.96069939618405 | eexcv = 0 | estk = -137.687784178062 | ehbond = -60.1520998867477 | exstk = -24.6786581853575 | ecoaxstk = 0 | edh = 4.68055266461243 | epot = -210.877290189371 | etot = -166.408872588914
+224700  ekin = 20.8392096319824 |  erot = 23.8660743283527 | edyn = 44.7052839603351 | ebond = 8.19932384911433 | eexcv = 0 | estk = -138.344383953999 | ehbond = -60.2044722235325 | exstk = -25.1419166751179 | ecoaxstk = 0 | edh = 4.69517348875844 | epot = -210.796275514776 | etot = -166.090991554441
+224800  ekin = 20.4449593563466 |  erot = 25.20898366589 | edyn = 45.6539430222367 | ebond = 6.97879353021087 | eexcv = 0 | estk = -138.097818006599 | ehbond = -55.535413403398 | exstk = -24.2748470408112 | ecoaxstk = 0 | edh = 4.77768033203382 | epot = -206.151604588564 | etot = -160.497661566327
+224900  ekin = 20.7051329946009 |  erot = 22.4291162323164 | edyn = 43.1342492269173 | ebond = 5.6779712844693 | eexcv = 0 | estk = -136.375453040873 | ehbond = -58.1017862530313 | exstk = -24.8385616791036 | ecoaxstk = 0 | edh = 4.81821773582581 | epot = -208.819611952713 | etot = -165.685362725796
+225000  ekin = 23.1315989863041 |  erot = 21.9667733085059 | edyn = 45.0983722948099 | ebond = 5.95418437231297 | eexcv = 0 | estk = -138.111050032658 | ehbond = -57.2293707038144 | exstk = -24.9555160185073 | ecoaxstk = 0 | edh = 4.85152307052374 | epot = -209.490229312143 | etot = -164.391857017333
+225100  ekin = 22.0427815332734 |  erot = 23.2276875380092 | edyn = 45.2704690712826 | ebond = 5.35714827060254 | eexcv = 0 | estk = -136.413174638623 | ehbond = -57.3849461122682 | exstk = -23.3610579469559 | ecoaxstk = 0 | edh = 4.9061475352126 | epot = -206.895882892032 | etot = -161.62541382075
+225200  ekin = 24.0963337366653 |  erot = 23.9755086588766 | edyn = 48.0718423955419 | ebond = 5.01509262688525 | eexcv = 0 | estk = -138.789138889063 | ehbond = -57.0011788938631 | exstk = -23.4713108486876 | ecoaxstk = 0 | edh = 4.87304527175219 | epot = -209.373490732976 | etot = -161.301648337434
+225300  ekin = 22.5438892991386 |  erot = 22.1035870624757 | edyn = 44.6474763616144 | ebond = 7.07759020808414 | eexcv = 0 | estk = -139.178829933848 | ehbond = -57.9408221310729 | exstk = -24.3351261424384 | ecoaxstk = 0 | edh = 4.84173478193944 | epot = -209.535453217336 | etot = -164.887976855721
+225400  ekin = 20.3308027130753 |  erot = 20.4340971677459 | edyn = 40.7648998808212 | ebond = 6.69755795620301 | eexcv = 0 | estk = -138.81750887837 | ehbond = -55.9842911553886 | exstk = -25.5497296179896 | ecoaxstk = 0 | edh = 4.88005769796516 | epot = -208.77391399758 | etot = -168.009014116759
+225500  ekin = 21.661673461798 |  erot = 22.1684772345964 | edyn = 43.8301506963944 | ebond = 7.66208657168824 | eexcv = 0 | estk = -141.689051757909 | ehbond = -57.0763668427198 | exstk = -23.9504831012699 | ecoaxstk = 0 | edh = 4.86545008929162 | epot = -210.188365040919 | etot = -166.358214344525
+225600  ekin = 20.8266393410222 |  erot = 20.7028997484344 | edyn = 41.5295390894566 | ebond = 7.37023612251316 | eexcv = 0 | estk = -138.927271748039 | ehbond = -56.9523931407113 | exstk = -25.2501135106125 | ecoaxstk = 0 | edh = 4.77375723786492 | epot = -208.985785038985 | etot = -167.456245949528
+225700  ekin = 21.9227958189679 |  erot = 22.9770288358081 | edyn = 44.899824654776 | ebond = 7.47569278119768 | eexcv = 0 | estk = -138.271704756773 | ehbond = -55.8032340968437 | exstk = -26.523905106701 | ecoaxstk = 0 | edh = 4.7805775069069 | epot = -208.342573672213 | etot = -163.442749017437
+225800  ekin = 23.1950018938667 |  erot = 21.5880621325576 | edyn = 44.7830640264243 | ebond = 7.09961962550242 | eexcv = 0 | estk = -139.588846069008 | ehbond = -56.0079913135891 | exstk = -23.3864888415645 | ecoaxstk = 0 | edh = 4.82980980256927 | epot = -207.053896796089 | etot = -162.270832769665
+225900  ekin = 22.5634211931669 |  erot = 21.9878337987625 | edyn = 44.5512549919294 | ebond = 7.36857895150671 | eexcv = 0 | estk = -138.268114900729 | ehbond = -53.9827960902654 | exstk = -25.2134370044076 | ecoaxstk = 0 | edh = 4.8215231199495 | epot = -205.274245923946 | etot = -160.722990932017
+226000  ekin = 20.5103661202326 |  erot = 21.7296185847303 | edyn = 42.2399847049629 | ebond = 5.80014136780812 | eexcv = 0 | estk = -137.039133317293 | ehbond = -56.2868100099139 | exstk = -22.5292990527823 | ecoaxstk = 0 | edh = 4.77054615161331 | epot = -205.284554860567 | etot = -163.044570155605
+226100  ekin = 21.2042990488626 |  erot = 21.6773188001493 | edyn = 42.8816178490119 | ebond = 7.46367338282461 | eexcv = 0 | estk = -136.821416986973 | ehbond = -56.4212148776349 | exstk = -25.1548258035873 | ecoaxstk = 0 | edh = 4.73812513021506 | epot = -206.195659155156 | etot = -163.314041306144
+226200  ekin = 22.4188303531725 |  erot = 23.7217477984666 | edyn = 46.1405781516391 | ebond = 6.57601746362203 | eexcv = 0 | estk = -139.597288128614 | ehbond = -57.6214727818601 | exstk = -23.9442327737888 | ecoaxstk = 0 | edh = 4.71924204607513 | epot = -209.867734174566 | etot = -163.727156022927
+226300  ekin = 22.4835949366684 |  erot = 22.8075601516229 | edyn = 45.2911550882913 | ebond = 5.69328837229705 | eexcv = 0 | estk = -140.908143621814 | ehbond = -58.4193742276825 | exstk = -24.0094510566393 | ecoaxstk = 0 | edh = 4.74409457499848 | epot = -212.89958595884 | etot = -167.608430870549
+226400  ekin = 21.3013355108754 |  erot = 21.1870702597984 | edyn = 42.4884057706739 | ebond = 6.52305629092614 | eexcv = 0 | estk = -137.517568473523 | ehbond = -56.4959707154251 | exstk = -24.4982686951137 | ecoaxstk = 0 | edh = 4.74659059340288 | epot = -207.242160999733 | etot = -164.753755229059
+226500  ekin = 21.7621499212784 |  erot = 21.786933781782 | edyn = 43.5490837030604 | ebond = 6.66958993520267 | eexcv = 0 | estk = -138.419569309399 | ehbond = -52.9013114241419 | exstk = -25.6581352442826 | ecoaxstk = 0 | edh = 4.6976984597223 | epot = -205.611727582898 | etot = -162.062643879838
+226600  ekin = 22.2593815070475 |  erot = 22.970054904868 | edyn = 45.2294364119155 | ebond = 6.63958600973555 | eexcv = 0.000289590216350345 | estk = -138.945108347607 | ehbond = -55.1638746336105 | exstk = -24.2855020844693 | ecoaxstk = 0 | edh = 4.7979012768842 | epot = -206.956708188851 | etot = -161.727271776936
+226700  ekin = 21.6553333681899 |  erot = 24.1826437045348 | edyn = 45.8379770727246 | ebond = 6.74573950934727 | eexcv = 0 | estk = -138.281619313142 | ehbond = -57.399633750717 | exstk = -23.5662214479363 | ecoaxstk = 0 | edh = 4.80514804235119 | epot = -207.696586960097 | etot = -161.858609887372
+226800  ekin = 22.5807558748894 |  erot = 21.0593166302648 | edyn = 43.6400725051542 | ebond = 5.71309938279956 | eexcv = 0 | estk = -136.370114321277 | ehbond = -56.5769652938969 | exstk = -23.4029249306563 | ecoaxstk = 0 | edh = 4.75369716514428 | epot = -205.883207997886 | etot = -162.243135492732
+226900  ekin = 22.8938115720773 |  erot = 23.8384615871329 | edyn = 46.7322731592102 | ebond = 6.93098427186636 | eexcv = 0 | estk = -137.074473632892 | ehbond = -54.1875884668857 | exstk = -23.6004205109804 | ecoaxstk = 0 | edh = 4.76385778112216 | epot = -203.167640557769 | etot = -156.435367398559
+227000  ekin = 22.5459926473293 |  erot = 22.1632193928166 | edyn = 44.709212040146 | ebond = 5.59072157542402 | eexcv = 0 | estk = -139.96744850036 | ehbond = -55.9292369095179 | exstk = -24.5024551626013 | ecoaxstk = 0 | edh = 4.81827296521432 | epot = -209.990146031841 | etot = -165.280933991695
+227100  ekin = 20.0320020136694 |  erot = 20.1563595422497 | edyn = 40.188361555919 | ebond = 7.6616503916099 | eexcv = 0 | estk = -136.711077413597 | ehbond = -56.3776444601081 | exstk = -23.5123320788313 | ecoaxstk = 0 | edh = 4.84625369194142 | epot = -204.093149868985 | etot = -163.904788313066
+227200  ekin = 19.3832296223122 |  erot = 23.8920230364043 | edyn = 43.2752526587166 | ebond = 6.61074932210453 | eexcv = 0 | estk = -139.95100783091 | ehbond = -57.8578882816389 | exstk = -23.0446207708151 | ecoaxstk = 0 | edh = 4.90722250559397 | epot = -209.335545055665 | etot = -166.060292396948
+227300  ekin = 21.4358347977063 |  erot = 21.9618450219432 | edyn = 43.3976798196495 | ebond = 7.29586181957331 | eexcv = 0 | estk = -137.737607940058 | ehbond = -56.3511190532238 | exstk = -23.0677049824494 | ecoaxstk = 0 | edh = 4.90498933680779 | epot = -204.95558081935 | etot = -161.557900999701
+227400  ekin = 24.0472947595063 |  erot = 24.3839980289481 | edyn = 48.4312927884544 | ebond = 5.52897322405993 | eexcv = 0 | estk = -139.624855581764 | ehbond = -57.6255000107639 | exstk = -22.761955198679 | ecoaxstk = 0 | edh = 4.86179604378166 | epot = -209.621541523365 | etot = -161.190248734911
+227500  ekin = 20.9960675719399 |  erot = 22.6484497575099 | edyn = 43.6445173294498 | ebond = 5.99312614318535 | eexcv = 0 | estk = -139.596456346468 | ehbond = -54.2518237299187 | exstk = -23.2408085622814 | ecoaxstk = 0 | edh = 4.90108304136288 | epot = -206.19487945412 | etot = -162.55036212467
+227600  ekin = 21.3181121954839 |  erot = 21.4461560311822 | edyn = 42.7642682266661 | ebond = 7.44213295286985 | eexcv = 0 | estk = -136.9853763063 | ehbond = -55.574502559722 | exstk = -23.8618322790468 | ecoaxstk = 0 | edh = 4.98159283177646 | epot = -203.997985360423 | etot = -161.233717133757
+227700  ekin = 22.0815279847082 |  erot = 22.4913564339962 | edyn = 44.5728844187043 | ebond = 9.36580134298043 | eexcv = 0 | estk = -140.431432567953 | ehbond = -55.4954807852786 | exstk = -23.9157174790284 | ecoaxstk = 0 | edh = 4.94955310416526 | epot = -205.527276385114 | etot = -160.95439196641
+227800  ekin = 23.6574354508875 |  erot = 22.5866839596712 | edyn = 46.2441194105587 | ebond = 7.53329126619976 | eexcv = 0 | estk = -142.403490659612 | ehbond = -57.0407858874502 | exstk = -22.7598424664967 | ecoaxstk = 0 | edh = 4.91035324977293 | epot = -209.760474497586 | etot = -163.516355087027
+227900  ekin = 24.1840291941143 |  erot = 22.5657512980581 | edyn = 46.7497804921724 | ebond = 8.78527013873373 | eexcv = 0 | estk = -138.564595357829 | ehbond = -56.3273240093111 | exstk = -24.1478075541347 | ecoaxstk = 0 | edh = 4.89467453911826 | epot = -205.359782243423 | etot = -158.61000175125
+228000  ekin = 22.2134363630732 |  erot = 25.1689304025328 | edyn = 47.382366765606 | ebond = 6.41262022794387 | eexcv = 0 | estk = -138.257890753244 | ehbond = -56.4898546579315 | exstk = -22.3251106112938 | ecoaxstk = 0 | edh = 4.94647341608144 | epot = -205.713762378444 | etot = -158.331395612838
+228100  ekin = 24.2985284642778 |  erot = 24.3826198478668 | edyn = 48.6811483121446 | ebond = 7.59313282712995 | eexcv = 0 | estk = -136.95268577005 | ehbond = -57.6867329417392 | exstk = -22.7331529788411 | ecoaxstk = 0 | edh = 4.90907477695099 | epot = -204.870364086549 | etot = -156.189215774405
+228200  ekin = 24.6535938014858 |  erot = 22.430526524143 | edyn = 47.0841203256288 | ebond = 7.06828645380037 | eexcv = 0 | estk = -137.629117386739 | ehbond = -56.5493119843742 | exstk = -23.4798685059203 | ecoaxstk = 0 | edh = 4.97730440123266 | epot = -205.612707022001 | etot = -158.528586696372
+228300  ekin = 23.2851447840613 |  erot = 22.4354322561889 | edyn = 45.7205770402502 | ebond = 8.94030868648642 | eexcv = 0 | estk = -139.633897343526 | ehbond = -56.38176257434 | exstk = -23.8251648704283 | ecoaxstk = 0 | edh = 4.94200202070055 | epot = -205.958514081107 | etot = -160.237937040857
+228400  ekin = 21.8624049503986 |  erot = 20.9519393237313 | edyn = 42.8143442741299 | ebond = 6.65767167672487 | eexcv = 0 | estk = -139.527855858074 | ehbond = -55.0072797564438 | exstk = -24.5467577584984 | ecoaxstk = 0 | edh = 4.86056665323861 | epot = -207.563655043053 | etot = -164.749310768923
+228500  ekin = 24.4007843248617 |  erot = 22.7419850615545 | edyn = 47.1427693864162 | ebond = 7.28366531902398 | eexcv = 0 | estk = -138.08844929811 | ehbond = -56.845659618106 | exstk = -24.4384153845976 | ecoaxstk = 0 | edh = 4.78151718725525 | epot = -207.307341794534 | etot = -160.164572408118
+228600  ekin = 22.0157486833198 |  erot = 23.9310525123327 | edyn = 45.9468011956524 | ebond = 5.30427904361907 | eexcv = 0 | estk = -137.620549633436 | ehbond = -57.814925093564 | exstk = -24.0661355122986 | ecoaxstk = 0 | edh = 4.80418263773266 | epot = -209.393148557947 | etot = -163.446347362294
+228700  ekin = 23.3648202740358 |  erot = 24.3018001135637 | edyn = 47.6666203875995 | ebond = 6.34918557117484 | eexcv = 0 | estk = -137.10723938313 | ehbond = -55.142104040488 | exstk = -25.293772536326 | ecoaxstk = 0 | edh = 4.81217730453994 | epot = -206.381753084229 | etot = -158.71513269663
+228800  ekin = 24.6087620811437 |  erot = 24.2227718028946 | edyn = 48.8315338840382 | ebond = 6.81288148257411 | eexcv = 0 | estk = -136.870410189023 | ehbond = -56.636199085339 | exstk = -25.5015793757898 | ecoaxstk = 0 | edh = 4.82175706516481 | epot = -207.373550102413 | etot = -158.542016218375
+228900  ekin = 24.489665757371 |  erot = 21.4500906345482 | edyn = 45.9397563919192 | ebond = 6.48614041968885 | eexcv = 0 | estk = -137.708957760391 | ehbond = -57.5262765694609 | exstk = -24.9128480227261 | ecoaxstk = 0 | edh = 4.78000046796116 | epot = -208.881941464928 | etot = -162.942185073008
+229000  ekin = 22.5061902524865 |  erot = 21.0380992087397 | edyn = 43.5442894612262 | ebond = 6.25380342688795 | eexcv = 0 | estk = -136.516761094066 | ehbond = -57.5346462421551 | exstk = -25.1908930272074 | ecoaxstk = 0 | edh = 4.68813602578844 | epot = -208.300360910752 | etot = -164.756071449526
+229100  ekin = 23.3044030951921 |  erot = 20.2966943124816 | edyn = 43.6010974076738 | ebond = 6.63749795597375 | eexcv = 0 | estk = -135.615373099219 | ehbond = -57.7666314651126 | exstk = -24.8649697522757 | ecoaxstk = 0 | edh = 4.76320189484723 | epot = -206.846274465786 | etot = -163.245177058112
+229200  ekin = 22.1206285273739 |  erot = 22.1566797642163 | edyn = 44.2773082915902 | ebond = 7.30775856682556 | eexcv = 0 | estk = -134.914694108918 | ehbond = -55.6613927938595 | exstk = -25.8381178281901 | ecoaxstk = 0 | edh = 4.78645374500367 | epot = -204.319992419138 | etot = -160.042684127548
+229300  ekin = 22.2957437784742 |  erot = 21.5385956462886 | edyn = 43.8343394247628 | ebond = 5.87756841333906 | eexcv = 0 | estk = -136.515382859075 | ehbond = -54.8369313827788 | exstk = -24.8919667190899 | ecoaxstk = 0 | edh = 4.71462540800689 | epot = -205.652087139597 | etot = -161.817747714835
+229400  ekin = 23.4739249459068 |  erot = 25.937689175979 | edyn = 49.4116141218859 | ebond = 6.97540310019859 | eexcv = 0 | estk = -137.717368211987 | ehbond = -55.925579196003 | exstk = -24.519285684798 | ecoaxstk = 0 | edh = 4.69442826388154 | epot = -206.492401728708 | etot = -157.080787606822
+229500  ekin = 24.6163672092386 |  erot = 23.8060467365779 | edyn = 48.4224139458165 | ebond = 7.98954334510998 | eexcv = 0 | estk = -134.754620556158 | ehbond = -60.3030693025787 | exstk = -25.6711993006061 | ecoaxstk = 0 | edh = 4.61108601613571 | epot = -208.128259798097 | etot = -159.70584585228
+229600  ekin = 22.5700579776767 |  erot = 24.0514866993175 | edyn = 46.6215446769942 | ebond = 6.4196989967423 | eexcv = 0 | estk = -136.033778427644 | ehbond = -55.9869164457692 | exstk = -26.5020310094679 | ecoaxstk = 0 | edh = 4.66210070408399 | epot = -207.440926182055 | etot = -160.81938150506
+229700  ekin = 21.0723301525183 |  erot = 20.7720235493195 | edyn = 41.8443537018378 | ebond = 6.95060843012463 | eexcv = 0.0340002275156026 | estk = -132.36945090328 | ehbond = -57.3021421630865 | exstk = -25.8829466941081 | ecoaxstk = 0 | edh = 4.7055719537657 | epot = -203.864359149069 | etot = -162.020005447231
+229800  ekin = 22.7891280866656 |  erot = 20.5769078091059 | edyn = 43.3660358957715 | ebond = 8.48890837499647 | eexcv = 0 | estk = -135.460106409787 | ehbond = -58.0828889401142 | exstk = -25.9255868464996 | ecoaxstk = 0 | edh = 4.80822955064128 | epot = -206.171444270763 | etot = -162.805408374991
+229900  ekin = 19.1814790808052 |  erot = 24.9872769243592 | edyn = 44.1687560051644 | ebond = 6.41661470902428 | eexcv = 0 | estk = -140.228711989845 | ehbond = -53.9626280207313 | exstk = -24.9121591988226 | ecoaxstk = 0 | edh = 4.80092424902701 | epot = -207.885960251348 | etot = -163.717204246184
+230000  ekin = 21.0516946025604 |  erot = 23.2476744117867 | edyn = 44.2993690143471 | ebond = 6.60188974642146 | eexcv = 0 | estk = -136.66322848726 | ehbond = -55.2508341751961 | exstk = -25.8879546732706 | ecoaxstk = 0 | edh = 4.79058708773154 | epot = -206.409540501573 | etot = -162.110171487226
+230100  ekin = 21.0474213371503 |  erot = 21.6492079185835 | edyn = 42.6966292557338 | ebond = 6.43566386402929 | eexcv = 0 | estk = -135.910064240194 | ehbond = -58.7711115322589 | exstk = -24.9549493635057 | ecoaxstk = 0 | edh = 4.75765158534399 | epot = -208.442809686585 | etot = -165.746180430851
+230200  ekin = 20.9467352339806 |  erot = 19.1262315360824 | edyn = 40.072966770063 | ebond = 6.24713471845008 | eexcv = 0 | estk = -137.673657826214 | ehbond = -54.3715263091821 | exstk = -25.1393195044233 | ecoaxstk = 0 | edh = 4.75482260855707 | epot = -206.182546312812 | etot = -166.109579542749
+230300  ekin = 22.595861812664 |  erot = 22.2908591751813 | edyn = 44.8867209878453 | ebond = 6.58724416120669 | eexcv = 0 | estk = -138.018278713528 | ehbond = -58.963132985874 | exstk = -24.5353962757622 | ecoaxstk = 0 | edh = 4.84411053361222 | epot = -210.085453280345 | etot = -165.1987322925
+230400  ekin = 19.1567787804895 |  erot = 22.1186620756648 | edyn = 41.2754408561543 | ebond = 5.73149696949116 | eexcv = 0 | estk = -136.246455408749 | ehbond = -55.7912889637468 | exstk = -25.7926824178329 | ecoaxstk = 0 | edh = 4.75852261254695 | epot = -207.34040720829 | etot = -166.064966352136
+230500  ekin = 18.9377191947046 |  erot = 22.8406642570746 | edyn = 41.7783834517792 | ebond = 6.65117287957693 | eexcv = 0 | estk = -137.744738729862 | ehbond = -57.8748122120249 | exstk = -24.0436105171818 | ecoaxstk = 0 | edh = 4.86446106834928 | epot = -208.147527511142 | etot = -166.369144059363
+230600  ekin = 21.8366972335845 |  erot = 23.3118403610503 | edyn = 45.1485375946348 | ebond = 7.72354568496036 | eexcv = 0 | estk = -137.54030831546 | ehbond = -57.7962578012582 | exstk = -24.4059837242221 | ecoaxstk = 0 | edh = 4.83440127588151 | epot = -207.184602880099 | etot = -162.036065285464
+230700  ekin = 20.2622289518181 |  erot = 19.7464564531252 | edyn = 40.0086854049433 | ebond = 8.60371553769457 | eexcv = 0 | estk = -137.755795368169 | ehbond = -56.3525045717601 | exstk = -26.1656174348277 | ecoaxstk = 0 | edh = 4.86742764233977 | epot = -206.802774194722 | etot = -166.794088789779
+230800  ekin = 20.0908543270359 |  erot = 19.032331099341 | edyn = 39.1231854263769 | ebond = 6.19291069981453 | eexcv = 0 | estk = -139.056514117002 | ehbond = -56.8004208705929 | exstk = -23.6080325629908 | ecoaxstk = 0 | edh = 4.87781784410929 | epot = -208.394239006662 | etot = -169.271053580285
+230900  ekin = 19.1066524164908 |  erot = 20.0490624249739 | edyn = 39.1557148414647 | ebond = 5.92096573661212 | eexcv = 0 | estk = -139.701306503021 | ehbond = -57.6384637644606 | exstk = -25.0352644423453 | ecoaxstk = 0 | edh = 4.82989115662467 | epot = -211.62417781659 | etot = -172.468462975126
+231000  ekin = 18.6230823098814 |  erot = 21.5406608710936 | edyn = 40.1637431809751 | ebond = 6.94456090132095 | eexcv = 0 | estk = -135.182430057546 | ehbond = -59.6397098766733 | exstk = -25.801582522513 | ecoaxstk = 0 | edh = 4.78518561954325 | epot = -208.893975935868 | etot = -168.730232754893
+231100  ekin = 20.8166415523824 |  erot = 22.6692649362964 | edyn = 43.4859064886788 | ebond = 6.76627241193496 | eexcv = 0 | estk = -139.086631580092 | ehbond = -56.1863129670026 | exstk = -24.5343491124572 | ecoaxstk = 0 | edh = 4.89193257727012 | epot = -208.149088670346 | etot = -164.663182181668
+231200  ekin = 23.012954349377 |  erot = 20.5769282703638 | edyn = 43.5898826197408 | ebond = 6.02662490487959 | eexcv = 0 | estk = -137.550088663727 | ehbond = -57.671910581842 | exstk = -24.108150518749 | ecoaxstk = 0 | edh = 4.85663255878774 | epot = -208.44689230065 | etot = -164.857009680909
+231300  ekin = 22.2284779631819 |  erot = 25.0632402555323 | edyn = 47.2917182187142 | ebond = 5.99510361208519 | eexcv = 0 | estk = -138.195193309282 | ehbond = -54.4821237856342 | exstk = -25.3316233404056 | ecoaxstk = 0 | edh = 4.79369375214143 | epot = -207.220143071095 | etot = -159.928424852381
+231400  ekin = 24.7297117028813 |  erot = 20.1934210266151 | edyn = 44.9231327294964 | ebond = 7.2058613722436 | eexcv = 0 | estk = -136.004173937771 | ehbond = -56.2191252121591 | exstk = -23.0352383599168 | ecoaxstk = 0 | edh = 4.83450456148274 | epot = -203.21817157612 | etot = -158.295038846624
+231500  ekin = 23.8390520470455 |  erot = 22.8443514075874 | edyn = 46.6834034546329 | ebond = 7.4862868362099 | eexcv = 0 | estk = -135.803235969636 | ehbond = -56.4803040804352 | exstk = -24.1999956063825 | ecoaxstk = 0 | edh = 4.91602378714271 | epot = -204.081225033101 | etot = -157.397821578468
+231600  ekin = 22.3728711476714 |  erot = 20.6515209293754 | edyn = 43.0243920770468 | ebond = 8.27449813441577 | eexcv = 0 | estk = -137.221985597211 | ehbond = -56.0371611749716 | exstk = -24.9146319192858 | ecoaxstk = 0 | edh = 4.91737698615512 | epot = -204.981903570897 | etot = -161.95751149385
+231700  ekin = 21.6661440792581 |  erot = 23.4102098988621 | edyn = 45.0763539781202 | ebond = 8.13253053181771 | eexcv = 0 | estk = -137.774739713021 | ehbond = -53.9723012459992 | exstk = -24.140990507983 | ecoaxstk = 0 | edh = 4.99150543362034 | epot = -202.763995501565 | etot = -157.687641523445
+231800  ekin = 23.2746006541248 |  erot = 22.0938961604762 | edyn = 45.368496814601 | ebond = 7.45682396556691 | eexcv = 0 | estk = -138.077308081575 | ehbond = -56.3312510365248 | exstk = -24.4403923145624 | ecoaxstk = 0 | edh = 4.84729280142849 | epot = -206.544834665666 | etot = -161.176337851065
+231900  ekin = 22.9578787194707 |  erot = 20.3837836477928 | edyn = 43.3416623672635 | ebond = 5.76272795919512 | eexcv = 0 | estk = -135.441585048711 | ehbond = -56.3425431392221 | exstk = -24.6137187388374 | ecoaxstk = 0 | edh = 4.85583341458042 | epot = -205.779285552995 | etot = -162.437623185732
+232000  ekin = 24.0554724606243 |  erot = 22.3417042222991 | edyn = 46.3971766829234 | ebond = 8.35301574166792 | eexcv = 0 | estk = -137.838698126359 | ehbond = -56.9526688199823 | exstk = -22.9435688121414 | ecoaxstk = 0 | edh = 4.88815131334057 | epot = -204.493768703475 | etot = -158.096592020551
+232100  ekin = 26.7438723984672 |  erot = 22.1580947241275 | edyn = 48.9019671225947 | ebond = 6.30907418464244 | eexcv = 0.000184567787329271 | estk = -138.194184191344 | ehbond = -57.8935604552313 | exstk = -23.1198948229744 | ecoaxstk = 0 | edh = 4.84653820479905 | epot = -208.051842512321 | etot = -159.149875389726
+232200  ekin = 22.0962045702463 |  erot = 21.906479698144 | edyn = 44.0026842683903 | ebond = 7.32211024193423 | eexcv = 0 | estk = -138.798003467256 | ehbond = -56.0223662973812 | exstk = -23.4290600169905 | ecoaxstk = 0 | edh = 4.76317761645325 | epot = -206.16414192324 | etot = -162.16145765485
+232300  ekin = 21.5818277846693 |  erot = 20.8797416869265 | edyn = 42.4615694715958 | ebond = 7.19327168981934 | eexcv = 0 | estk = -140.466654459347 | ehbond = -56.0562917097591 | exstk = -24.3765866210227 | ecoaxstk = 0 | edh = 4.7228362833474 | epot = -208.983424816962 | etot = -166.521855345366
+232400  ekin = 22.3051309618788 |  erot = 22.8141881736521 | edyn = 45.1193191355309 | ebond = 6.38414665336144 | eexcv = 0 | estk = -137.595734935742 | ehbond = -59.2954118772385 | exstk = -22.7548430677563 | ecoaxstk = 0 | edh = 4.775740177155 | epot = -208.48610305022 | etot = -163.366783914689
+232500  ekin = 25.632822244774 |  erot = 25.2958244585189 | edyn = 50.9286467032929 | ebond = 5.61467982797867 | eexcv = 0 | estk = -136.216127344371 | ehbond = -57.5032528933981 | exstk = -24.5981845518416 | ecoaxstk = 0 | edh = 4.83056960414504 | epot = -207.872315357487 | etot = -156.943668654194
+232600  ekin = 22.0021688490825 |  erot = 22.5578083099778 | edyn = 44.5599771590603 | ebond = 6.52197979842229 | eexcv = 0 | estk = -135.089323763925 | ehbond = -54.4018839135905 | exstk = -25.0081119593565 | ecoaxstk = 0 | edh = 4.85166609370751 | epot = -203.125673744742 | etot = -158.565696585681
+232700  ekin = 26.0087773062494 |  erot = 25.0910568466115 | edyn = 51.0998341528609 | ebond = 7.58572097785352 | eexcv = 1.84258279337719e-07 | estk = -137.478544136256 | ehbond = -50.5672940711285 | exstk = -24.0107949895596 | ecoaxstk = 0 | edh = 4.97424176021145 | epot = -199.496670274621 | etot = -148.39683612176
+232800  ekin = 22.6664755525311 |  erot = 21.0813253684443 | edyn = 43.7478009209755 | ebond = 7.64869219638791 | eexcv = 0 | estk = -135.562675414635 | ehbond = -54.2350072896258 | exstk = -22.9833011272289 | ecoaxstk = 0 | edh = 5.01775958281802 | epot = -200.114532052283 | etot = -156.366731131308
+232900  ekin = 23.9431012441954 |  erot = 21.8969046645242 | edyn = 45.8400059087195 | ebond = 8.13618766293767 | eexcv = 0 | estk = -139.183135696942 | ehbond = -53.867683521885 | exstk = -23.4794978537076 | ecoaxstk = 0 | edh = 4.95773895943408 | epot = -203.436390450162 | etot = -157.596384541443
+233000  ekin = 24.657154229445 |  erot = 21.6325234735954 | edyn = 46.2896777030404 | ebond = 6.90207687929284 | eexcv = 0 | estk = -140.510378771126 | ehbond = -53.361445842572 | exstk = -24.4091489315843 | ecoaxstk = 0 | edh = 5.00258581682797 | epot = -206.376310849162 | etot = -160.086633146122
+233100  ekin = 23.434993541274 |  erot = 21.4728597397723 | edyn = 44.9078532810463 | ebond = 7.2023384270644 | eexcv = 0.00785885381595282 | estk = -137.820312210443 | ehbond = -56.0319946417349 | exstk = -24.048830990614 | ecoaxstk = 0 | edh = 4.96314545842172 | epot = -205.72779510349 | etot = -160.819941822443
+233200  ekin = 23.0162530139572 |  erot = 24.5032134381163 | edyn = 47.5194664520735 | ebond = 5.88671221816248 | eexcv = 0 | estk = -139.216670101603 | ehbond = -55.7507173166485 | exstk = -24.2937727409985 | ecoaxstk = 0 | edh = 4.90292719089539 | epot = -208.471520750192 | etot = -160.952054298119
+233300  ekin = 21.2990478547252 |  erot = 22.7708023179664 | edyn = 44.0698501726917 | ebond = 6.669755802219 | eexcv = 0 | estk = -136.228206239456 | ehbond = -55.852430749866 | exstk = -25.3273827169289 | ecoaxstk = 0 | edh = 4.82066972890755 | epot = -205.917594175124 | etot = -161.847744002433
+233400  ekin = 20.2360049042469 |  erot = 21.8521370507417 | edyn = 42.0881419549885 | ebond = 7.4527636529448 | eexcv = 0.0189717424235965 | estk = -137.360970409042 | ehbond = -58.2799903031582 | exstk = -23.1995464183535 | ecoaxstk = 0 | edh = 4.88893064003803 | epot = -206.479841095147 | etot = -164.391699140159
+233500  ekin = 21.9068063441566 |  erot = 21.7532809540652 | edyn = 43.6600872982217 | ebond = 8.23809488745626 | eexcv = 0 | estk = -138.796564480203 | ehbond = -56.4940896481833 | exstk = -24.8415622953961 | ecoaxstk = 0 | edh = 4.93049815591242 | epot = -206.963623380413 | etot = -163.303536082192
+233600  ekin = 20.7430726125961 |  erot = 20.1492255850739 | edyn = 40.89229819767 | ebond = 7.0616837865855 | eexcv = 0 | estk = -138.24130366027 | ehbond = -55.3178143043173 | exstk = -22.9467062561277 | ecoaxstk = 0 | edh = 4.91954684925239 | epot = -204.524593584877 | etot = -163.632295387207
+233700  ekin = 23.9520083285701 |  erot = 20.483439014055 | edyn = 44.4354473426251 | ebond = 4.86562215494036 | eexcv = 0 | estk = -140.607752170129 | ehbond = -58.3048220168226 | exstk = -24.466300730842 | ecoaxstk = 0 | edh = 4.84696969629241 | epot = -213.666283066561 | etot = -169.230835723936
+233800  ekin = 19.8080183574941 |  erot = 21.2499373825149 | edyn = 41.0579557400089 | ebond = 5.88977074974114 | eexcv = 0 | estk = -135.609167349137 | ehbond = -58.3132921858424 | exstk = -24.9652647430243 | ecoaxstk = 0 | edh = 4.88756352335863 | epot = -208.110390004904 | etot = -167.052434264895
+233900  ekin = 21.8661871866027 |  erot = 24.2070383501574 | edyn = 46.0732255367601 | ebond = 7.31334599368953 | eexcv = 0 | estk = -137.667870525707 | ehbond = -59.2803376925982 | exstk = -24.0285331921473 | ecoaxstk = 0 | edh = 4.86719873051211 | epot = -208.79619668625 | etot = -162.72297114949
+234000  ekin = 23.198636655192 |  erot = 22.3159171182322 | edyn = 45.5145537734241 | ebond = 7.54957879393773 | eexcv = 0 | estk = -135.695394001739 | ehbond = -55.1507300998806 | exstk = -25.3374628905456 | ecoaxstk = 0 | edh = 4.9159775343593 | epot = -203.718030663868 | etot = -158.203476890444
+234100  ekin = 24.0270602788177 |  erot = 21.3264344975475 | edyn = 45.3534947763652 | ebond = 7.27067661348885 | eexcv = 0 | estk = -140.279143028398 | ehbond = -54.3072645864937 | exstk = -24.2946319570855 | ecoaxstk = 0 | edh = 4.9042146286097 | epot = -206.706148329879 | etot = -161.352653553513
+234200  ekin = 24.0426424319614 |  erot = 21.2477374805768 | edyn = 45.2903799125382 | ebond = 6.90233129857811 | eexcv = 0 | estk = -141.525674905899 | ehbond = -58.0205144737863 | exstk = -23.4729296454648 | ecoaxstk = 0 | edh = 4.99275884052588 | epot = -211.124028886047 | etot = -165.833648973508
+234300  ekin = 23.3336978438932 |  erot = 22.6811801660357 | edyn = 46.014878009929 | ebond = 6.20893792691222 | eexcv = 0.00181978361545546 | estk = -139.273405507284 | ehbond = -59.8931912334813 | exstk = -24.274684178166 | ecoaxstk = 0 | edh = 4.92723129899859 | epot = -212.303291909405 | etot = -166.288413899476
+234400  ekin = 20.8784060890268 |  erot = 24.3720331605134 | edyn = 45.2504392495403 | ebond = 6.37005630425028 | eexcv = 0 | estk = -136.344908254144 | ehbond = -56.5170157344945 | exstk = -24.2928990976535 | ecoaxstk = 0 | edh = 4.99045076448189 | epot = -205.794316017559 | etot = -160.543876768019
+234500  ekin = 22.0143621165232 |  erot = 22.0661799933454 | edyn = 44.0805421098686 | ebond = 6.59596733378021 | eexcv = 0 | estk = -137.877917035227 | ehbond = -57.5905533103416 | exstk = -22.9160098964359 | ecoaxstk = 0 | edh = 4.97976715051175 | epot = -206.808745757713 | etot = -162.728203647844
+234600  ekin = 21.253756324071 |  erot = 23.3198082549916 | edyn = 44.5735645790626 | ebond = 6.55304850434898 | eexcv = 0 | estk = -135.918307277462 | ehbond = -58.4623146380272 | exstk = -23.9866090875369 | ecoaxstk = 0 | edh = 4.87233986608861 | epot = -206.941842632588 | etot = -162.368278053526
+234700  ekin = 20.3239860418711 |  erot = 22.4337653980715 | edyn = 42.7577514399426 | ebond = 7.08150556813604 | eexcv = 0 | estk = -135.859872821119 | ehbond = -58.8024786057453 | exstk = -25.0396682639223 | ecoaxstk = 0 | edh = 4.84574436590992 | epot = -207.774769756741 | etot = -165.017018316798
+234800  ekin = 19.6737742653507 |  erot = 21.618892400116 | edyn = 41.2926666654667 | ebond = 7.29213838856473 | eexcv = 0 | estk = -139.290604674351 | ehbond = -55.825157460188 | exstk = -23.9473075525133 | ecoaxstk = 0 | edh = 4.83541728507574 | epot = -206.935514013412 | etot = -165.642847347945
+234900  ekin = 20.0458900056119 |  erot = 24.000636967483 | edyn = 44.0465269730949 | ebond = 8.78978069034014 | eexcv = 0 | estk = -137.875675187811 | ehbond = -60.2531875523515 | exstk = -24.5954022554744 | ecoaxstk = 0 | edh = 4.84379193214206 | epot = -209.090692373154 | etot = -165.044165400059
+235000  ekin = 21.5490306859375 |  erot = 20.5848425778248 | edyn = 42.1338732637623 | ebond = 7.92737113341488 | eexcv = 0 | estk = -139.599283153931 | ehbond = -56.9607397111311 | exstk = -27.0533371607963 | ecoaxstk = 0 | edh = 4.82952781736296 | epot = -210.856461075081 | etot = -168.722587811318
+235100  ekin = 21.8153750395432 |  erot = 19.74479450981 | edyn = 41.5601695493532 | ebond = 6.83826975299885 | eexcv = 0 | estk = -138.695744886613 | ehbond = -56.0334039232054 | exstk = -23.7744444614058 | ecoaxstk = 0 | edh = 4.92840278126212 | epot = -206.736920736963 | etot = -165.17675118761
+235200  ekin = 26.1629025010815 |  erot = 19.8560729655546 | edyn = 46.0189754666361 | ebond = 7.05070469786633 | eexcv = 0 | estk = -139.897819923958 | ehbond = -54.9567743878471 | exstk = -23.5368332059583 | ecoaxstk = 0 | edh = 4.87714899927218 | epot = -206.463573820624 | etot = -160.444598353988
+235300  ekin = 22.1800074825597 |  erot = 19.758592751601 | edyn = 41.9386002341608 | ebond = 6.2627198198235 | eexcv = 0 | estk = -136.108377165131 | ehbond = -58.4828033641322 | exstk = -25.2779857585559 | ecoaxstk = 0 | edh = 4.84350269351911 | epot = -208.762943774477 | etot = -166.824343540316
+235400  ekin = 23.2170097105329 |  erot = 21.0257757593974 | edyn = 44.2427854699303 | ebond = 7.27541978241477 | eexcv = 0 | estk = -137.298141509454 | ehbond = -56.7501865999513 | exstk = -25.3005106384626 | ecoaxstk = 0 | edh = 4.93355131356092 | epot = -207.139867651892 | etot = -162.897082181961
+235500  ekin = 19.8918052565181 |  erot = 23.9781728272309 | edyn = 43.8699780837489 | ebond = 6.58970406219062 | eexcv = 0 | estk = -137.179052248246 | ehbond = -56.6776068869521 | exstk = -24.5775890271694 | ecoaxstk = 0 | edh = 4.92757025041884 | epot = -206.916973849758 | etot = -163.046995766009
+235600  ekin = 21.363242929887 |  erot = 24.2352533257153 | edyn = 45.5984962556022 | ebond = 6.84728130435874 | eexcv = 0 | estk = -139.537233970525 | ehbond = -57.6369447191306 | exstk = -23.4306106391704 | ecoaxstk = 0 | edh = 4.94879043104943 | epot = -208.808717593417 | etot = -163.210221337815
+235700  ekin = 23.4261350667947 |  erot = 22.8144918288698 | edyn = 46.2406268956645 | ebond = 8.90701316286127 | eexcv = 0 | estk = -137.971153335507 | ehbond = -56.5339017699521 | exstk = -23.6244685315052 | ecoaxstk = 0 | edh = 4.95023261291489 | epot = -204.272277861188 | etot = -158.031650965523
+235800  ekin = 21.6186907230611 |  erot = 19.6333543972829 | edyn = 41.2520451203439 | ebond = 8.21088442776549 | eexcv = 0 | estk = -137.166710922869 | ehbond = -54.8527136427367 | exstk = -24.5882479325866 | ecoaxstk = 0 | edh = 4.84101128804426 | epot = -203.555776782383 | etot = -162.303731662039
+235900  ekin = 22.8524187785291 |  erot = 23.1454792967694 | edyn = 45.9978980752985 | ebond = 6.54454727944595 | eexcv = 0 | estk = -137.554150252997 | ehbond = -56.3576955988926 | exstk = -24.0316200545532 | ecoaxstk = 0 | edh = 4.92703465325412 | epot = -206.471883973743 | etot = -160.473985898444
+236000  ekin = 20.7867958902987 |  erot = 22.1587578719429 | edyn = 42.9455537622416 | ebond = 6.57036979886456 | eexcv = 0.00253910024907268 | estk = -135.502249406432 | ehbond = -52.6315730186541 | exstk = -26.5648395652432 | ecoaxstk = 0 | edh = 4.79634072812856 | epot = -203.329412363087 | etot = -160.383858600845
+236100  ekin = 21.870021235375 |  erot = 24.2406565715977 | edyn = 46.1106778069727 | ebond = 6.96672934200571 | eexcv = 0 | estk = -136.019776196115 | ehbond = -54.3949817969558 | exstk = -25.9190056555365 | ecoaxstk = 0 | edh = 4.82185862650406 | epot = -204.545175680098 | etot = -158.434497873125
+236200  ekin = 22.2597955309422 |  erot = 22.450940688479 | edyn = 44.7107362194212 | ebond = 7.72817281116015 | eexcv = 0 | estk = -135.868907548411 | ehbond = -55.0821371120506 | exstk = -23.255804247582 | ecoaxstk = 0 | edh = 4.82375778274062 | epot = -201.654918314143 | etot = -156.944182094721
+236300  ekin = 25.2138710114387 |  erot = 24.7120891166392 | edyn = 49.9259601280779 | ebond = 7.04659289222037 | eexcv = 0 | estk = -137.596660573522 | ehbond = -54.4287676315934 | exstk = -24.5226240469179 | ecoaxstk = 0 | edh = 4.7932204842255 | epot = -204.708238875588 | etot = -154.78227874751
+236400  ekin = 21.722302087158 |  erot = 21.3351519930492 | edyn = 43.0574540802072 | ebond = 5.22608795068456 | eexcv = 0 | estk = -138.425791086583 | ehbond = -52.7488167757094 | exstk = -24.3292142626702 | ecoaxstk = 0 | edh = 4.93947758253784 | epot = -205.338256591741 | etot = -162.280802511534
+236500  ekin = 21.8983684835773 |  erot = 24.3260513928445 | edyn = 46.2244198764218 | ebond = 6.95431660405549 | eexcv = 0 | estk = -139.619897115627 | ehbond = -54.7909863203037 | exstk = -24.7171205950474 | ecoaxstk = 0 | edh = 4.98296625944358 | epot = -207.190721167479 | etot = -160.966301291058
+236600  ekin = 23.0662663861204 |  erot = 20.269678289083 | edyn = 43.3359446752034 | ebond = 5.74621519172028 | eexcv = 0 | estk = -137.812086922508 | ehbond = -53.5563999657568 | exstk = -25.267686868552 | ecoaxstk = 0 | edh = 4.8652746055886 | epot = -206.024683959508 | etot = -162.688739284304
+236700  ekin = 22.1707060614719 |  erot = 22.0042782275806 | edyn = 44.1749842890525 | ebond = 5.88401222591468 | eexcv = 0 | estk = -139.568638959599 | ehbond = -57.6036993636249 | exstk = -22.369351656676 | ecoaxstk = 0 | edh = 4.89349169969408 | epot = -208.764186054291 | etot = -164.589201765238
+236800  ekin = 20.4888982187718 |  erot = 18.8654826159409 | edyn = 39.3543808347127 | ebond = 5.85924370357342 | eexcv = 0 | estk = -134.544861322623 | ehbond = -57.3236314468836 | exstk = -23.4429737557105 | ecoaxstk = 0 | edh = 4.91812769437598 | epot = -204.534095127268 | etot = -165.179714292555
+236900  ekin = 20.4479973451594 |  erot = 21.2972058716534 | edyn = 41.7452032168128 | ebond = 6.17627439767193 | eexcv = 0 | estk = -136.202963167132 | ehbond = -57.4962323346915 | exstk = -24.1306501289123 | ecoaxstk = 0 | edh = 4.84442855054263 | epot = -206.809142682521 | etot = -165.063939465708
+237000  ekin = 20.3386847076915 |  erot = 22.9298160947335 | edyn = 43.268500802425 | ebond = 7.91750336232785 | eexcv = 0 | estk = -137.267295904206 | ehbond = -58.5485154609699 | exstk = -24.1910725536238 | ecoaxstk = 0 | edh = 4.86090118560515 | epot = -207.228479370866 | etot = -163.959978568441
+237100  ekin = 21.4652294879645 |  erot = 22.6022084300512 | edyn = 44.0674379180157 | ebond = 5.879772898997 | eexcv = 0.131252224867949 | estk = -136.66090700872 | ehbond = -56.1968991440764 | exstk = -23.8747420112683 | ecoaxstk = 0 | edh = 4.79731605248948 | epot = -205.92420698771 | etot = -161.856769069695
+237200  ekin = 21.4253715270777 |  erot = 21.7734179129901 | edyn = 43.1987894400679 | ebond = 6.16014571164851 | eexcv = 0 | estk = -137.057842415865 | ehbond = -55.2734205267462 | exstk = -23.7591740047635 | ecoaxstk = 0 | edh = 4.80368638369647 | epot = -205.12660485203 | etot = -161.927815411962
+237300  ekin = 22.9886227682983 |  erot = 20.7268494673468 | edyn = 43.7154722356452 | ebond = 6.77245814829005 | eexcv = 0 | estk = -138.123431855622 | ehbond = -57.6975751345928 | exstk = -23.3127356177478 | ecoaxstk = 0 | edh = 4.83018297770895 | epot = -207.531101481963 | etot = -163.815629246318
+237400  ekin = 21.6529546036393 |  erot = 23.4899724239076 | edyn = 45.1429270275468 | ebond = 6.90577507448981 | eexcv = 0 | estk = -138.257766173821 | ehbond = -54.9445398070835 | exstk = -24.0764899199639 | ecoaxstk = 0 | edh = 4.83554184971963 | epot = -205.537478976659 | etot = -160.394551949112
+237500  ekin = 22.1752739819636 |  erot = 22.8454743472192 | edyn = 45.0207483291829 | ebond = 7.77729668916909 | eexcv = 0 | estk = -137.679465144372 | ehbond = -54.7328963204323 | exstk = -24.1071897412774 | ecoaxstk = 0 | edh = 4.84729601541599 | epot = -203.894958501497 | etot = -158.874210172314
+237600  ekin = 20.9620609792834 |  erot = 21.4120331655121 | edyn = 42.3740941447955 | ebond = 6.9731019822248 | eexcv = 0 | estk = -137.008704115199 | ehbond = -55.5407624072928 | exstk = -23.50140066551 | ecoaxstk = 0 | edh = 4.84686442108841 | epot = -204.230900784689 | etot = -161.856806639893
+237700  ekin = 22.0619248188307 |  erot = 21.1847815176214 | edyn = 43.2467063364521 | ebond = 5.9119416287583 | eexcv = 0 | estk = -138.384188122234 | ehbond = -54.7041598448854 | exstk = -25.0270437316656 | ecoaxstk = 0 | edh = 4.89110289092821 | epot = -207.312347179098 | etot = -164.065640842646
+237800  ekin = 22.9202792061733 |  erot = 23.0290301362819 | edyn = 45.9493093424551 | ebond = 6.30337258864209 | eexcv = 0 | estk = -138.764434082028 | ehbond = -56.0271843624319 | exstk = -24.2254929397715 | ecoaxstk = 0 | edh = 4.89938512179896 | epot = -207.814353673791 | etot = -161.865044331336
+237900  ekin = 22.3484692762103 |  erot = 20.7705290530818 | edyn = 43.1189983292921 | ebond = 6.82494886069842 | eexcv = 0 | estk = -137.920226198142 | ehbond = -55.2833136759301 | exstk = -23.60063107966 | ecoaxstk = 0 | edh = 4.81897430492986 | epot = -205.160247788104 | etot = -162.041249458812
+238000  ekin = 20.4739998995288 |  erot = 21.554352313148 | edyn = 42.0283522126768 | ebond = 7.62069639644891 | eexcv = 0 | estk = -136.3055021909 | ehbond = -57.9131104495177 | exstk = -23.736682012775 | ecoaxstk = 0 | edh = 4.76858710458811 | epot = -205.566011152156 | etot = -163.537658939479
+238100  ekin = 20.7042178781963 |  erot = 21.1495672208449 | edyn = 41.8537850990412 | ebond = 5.88631795051069 | eexcv = 0 | estk = -137.054911478952 | ehbond = -56.7854164203177 | exstk = -25.221154574752 | ecoaxstk = 0 | edh = 4.7253960623285 | epot = -208.449768461183 | etot = -166.595983362142
+238200  ekin = 21.2071506929104 |  erot = 21.8317326558753 | edyn = 43.0388833487858 | ebond = 6.43041997214536 | eexcv = 0 | estk = -135.319698641688 | ehbond = -60.8735504218104 | exstk = -25.6013802699327 | ecoaxstk = 0 | edh = 4.73610380618919 | epot = -210.628105555096 | etot = -167.589222206311
+238300  ekin = 20.2731603821574 |  erot = 21.2844328994255 | edyn = 41.5575932815829 | ebond = 6.84913055832757 | eexcv = 0 | estk = -138.783840298281 | ehbond = -55.7441089065735 | exstk = -26.3178717852479 | ecoaxstk = 0 | edh = 4.70126035884662 | epot = -209.295430072928 | etot = -167.737836791346
+238400  ekin = 19.5620841693442 |  erot = 21.0752367921871 | edyn = 40.6373209615313 | ebond = 7.24729242545766 | eexcv = 0 | estk = -138.977839697805 | ehbond = -54.8703090909725 | exstk = -26.1304428254297 | ecoaxstk = 0 | edh = 4.58226508851342 | epot = -208.149034100236 | etot = -167.511713138705
+238500  ekin = 18.5183129124928 |  erot = 19.2399131371185 | edyn = 37.7582260496113 | ebond = 7.30733124514634 | eexcv = 0 | estk = -137.300688194988 | ehbond = -58.2902316589581 | exstk = -25.3726631445694 | ecoaxstk = 0 | edh = 4.55751802174037 | epot = -209.098733731628 | etot = -171.340507682017
+238600  ekin = 20.7885108920057 |  erot = 21.4642907036649 | edyn = 42.2528015956706 | ebond = 6.80981269259379 | eexcv = 0 | estk = -136.31289781399 | ehbond = -56.5062984339054 | exstk = -25.2806467316087 | ecoaxstk = 0 | edh = 4.58210172362543 | epot = -206.707928563285 | etot = -164.455126967614
+238700  ekin = 23.7326603746463 |  erot = 21.7327654030212 | edyn = 45.4654257776676 | ebond = 6.32108114521051 | eexcv = 0 | estk = -136.014856374007 | ehbond = -59.4272254179557 | exstk = -25.6715237333991 | ecoaxstk = 0 | edh = 4.63588549069471 | epot = -210.156638889457 | etot = -164.691213111789
+238800  ekin = 22.7508047821501 |  erot = 21.3234317320095 | edyn = 44.0742365141595 | ebond = 6.858224176945 | eexcv = 0 | estk = -139.765270079943 | ehbond = -58.9331800509243 | exstk = -23.8839694483647 | ecoaxstk = 0 | edh = 4.72577258578393 | epot = -210.998422816503 | etot = -166.924186302344
+238900  ekin = 22.5385015718747 |  erot = 22.0575292645084 | edyn = 44.596030836383 | ebond = 6.1645156273617 | eexcv = 0.0192409713938197 | estk = -137.860728143818 | ehbond = -56.5522106114639 | exstk = -23.940557200939 | ecoaxstk = 0 | edh = 4.77168815598721 | epot = -207.398051201478 | etot = -162.802020365095
+239000  ekin = 23.1765705173522 |  erot = 22.7793294163571 | edyn = 45.9558999337094 | ebond = 5.89476516183965 | eexcv = 0 | estk = -138.732887217074 | ehbond = -53.5276588122781 | exstk = -23.9726734118325 | ecoaxstk = 0 | edh = 4.80150515133677 | epot = -205.536949128008 | etot = -159.581049194299
+239100  ekin = 21.1310974417133 |  erot = 20.2794522375291 | edyn = 41.4105496792424 | ebond = 6.55908632150514 | eexcv = 0 | estk = -139.33992962581 | ehbond = -56.8692596531725 | exstk = -23.3050301774084 | ecoaxstk = 0 | edh = 4.85565949034948 | epot = -208.099473644536 | etot = -166.688923965294
+239200  ekin = 21.8993752087713 |  erot = 21.5017772348882 | edyn = 43.4011524436595 | ebond = 5.92130444037644 | eexcv = 0 | estk = -138.990604559147 | ehbond = -55.2623051357681 | exstk = -23.2052916463551 | ecoaxstk = 0 | edh = 4.94343337090259 | epot = -206.593463529991 | etot = -163.192311086332
+239300  ekin = 22.8602163717651 |  erot = 21.3067993539547 | edyn = 44.1670157257198 | ebond = 6.23465028442518 | eexcv = 0 | estk = -137.099420383401 | ehbond = -53.8580656378066 | exstk = -24.4567541142994 | ecoaxstk = 0 | edh = 4.97879730114819 | epot = -204.200792549934 | etot = -160.033776824214
+239400  ekin = 20.9685079893302 |  erot = 21.4768956151406 | edyn = 42.4454036044709 | ebond = 6.97424931059013 | eexcv = 0 | estk = -138.293801211669 | ehbond = -57.3249333442931 | exstk = -22.5167072022747 | ecoaxstk = 0 | edh = 4.97704478654388 | epot = -206.184147661103 | etot = -163.738744056632
+239500  ekin = 23.3996577252134 |  erot = 21.9116593667992 | edyn = 45.3113170920127 | ebond = 7.1204871790758 | eexcv = 0 | estk = -138.012876734001 | ehbond = -56.7735918632767 | exstk = -23.4348531810297 | ecoaxstk = 0 | edh = 4.96193699225224 | epot = -206.138897606979 | etot = -160.827580514967
+239600  ekin = 22.3261981754612 |  erot = 23.0899371987982 | edyn = 45.4161353742593 | ebond = 6.83572302457699 | eexcv = 0 | estk = -139.99814601629 | ehbond = -53.0254953029764 | exstk = -23.4259506373911 | ecoaxstk = 0 | edh = 4.96771954765459 | epot = -204.646149384426 | etot = -159.230014010167
+239700  ekin = 24.6262479402363 |  erot = 23.5018588934271 | edyn = 48.1281068336634 | ebond = 6.00632067065504 | eexcv = 0 | estk = -140.374063395616 | ehbond = -57.9754300271959 | exstk = -22.1377056324239 | ecoaxstk = 0 | edh = 5.06658118586396 | epot = -209.414297198717 | etot = -161.286190365053
+239800  ekin = 22.4677729288493 |  erot = 21.7720189525088 | edyn = 44.2397918813581 | ebond = 7.50098941886915 | eexcv = 0 | estk = -137.834522867671 | ehbond = -56.0618426279488 | exstk = -23.5110054522534 | ecoaxstk = 0 | edh = 5.11384052359861 | epot = -204.792541005405 | etot = -160.552749124047
+239900  ekin = 19.9043324901951 |  erot = 20.6369468894557 | edyn = 40.5412793796508 | ebond = 8.10966803962835 | eexcv = 0 | estk = -135.912895400547 | ehbond = -57.1960200249723 | exstk = -23.816576659695 | ecoaxstk = 0 | edh = 5.00302598853634 | epot = -203.812798057049 | etot = -163.271518677399
+240000  ekin = 23.8633909897611 |  erot = 22.887322877797 | edyn = 46.7507138675582 | ebond = 7.22233720180904 | eexcv = 0 | estk = -135.821133743296 | ehbond = -57.8690746325672 | exstk = -24.049156793438 | ecoaxstk = 0 | edh = 4.93876369002496 | epot = -205.578264277467 | etot = -158.827550409909
+240100  ekin = 20.7198778530291 |  erot = 22.8431009824582 | edyn = 43.5629788354874 | ebond = 7.91068949418005 | eexcv = 0 | estk = -136.802969245749 | ehbond = -57.6818675504131 | exstk = -22.8677938529271 | ecoaxstk = 0 | edh = 4.95861496177268 | epot = -204.483326193137 | etot = -160.920347357649
+240200  ekin = 23.3649311152023 |  erot = 24.0877943314695 | edyn = 47.4527254466718 | ebond = 6.1134570810501 | eexcv = 0 | estk = -135.565550881281 | ehbond = -53.5765883977596 | exstk = -23.7466858703239 | ecoaxstk = 0 | edh = 4.90428638452393 | epot = -201.87108168379 | etot = -154.418356237118
+240300  ekin = 20.1109085018784 |  erot = 22.0112548447553 | edyn = 42.1221633466337 | ebond = 6.70476425305306 | eexcv = 0 | estk = -131.938734058402 | ehbond = -57.8014135370209 | exstk = -23.5595164066072 | ecoaxstk = 0 | edh = 4.80947460867654 | epot = -201.785425140301 | etot = -159.663261793667
+240400  ekin = 23.2189495023726 |  erot = 21.7813963324762 | edyn = 45.0003458348489 | ebond = 7.82017695852281 | eexcv = 0 | estk = -138.023026380693 | ehbond = -58.1029623307504 | exstk = -25.4303475193374 | ecoaxstk = 0 | edh = 4.8213253093655 | epot = -208.914833962893 | etot = -163.914488128044
+240500  ekin = 22.4921079050954 |  erot = 23.778021906299 | edyn = 46.2701298113944 | ebond = 5.78636124443232 | eexcv = 0 | estk = -137.637577150422 | ehbond = -57.2572821879937 | exstk = -23.6214595342578 | ecoaxstk = 0 | edh = 4.91634580387631 | epot = -207.813611824365 | etot = -161.543482012971
+240600  ekin = 23.5549693638172 |  erot = 21.2838972503071 | edyn = 44.8388666141243 | ebond = 6.69583842650306 | eexcv = 0 | estk = -135.363864333364 | ehbond = -56.9965728810274 | exstk = -24.2874445527179 | ecoaxstk = 0 | edh = 4.82779022509946 | epot = -205.124253115507 | etot = -160.285386501383
+240700  ekin = 25.0256768340205 |  erot = 19.342632904336 | edyn = 44.3683097383566 | ebond = 6.40230587242048 | eexcv = 0 | estk = -135.29801725342 | ehbond = -56.1074082172811 | exstk = -23.9157895050715 | ecoaxstk = 0 | edh = 4.916996978877 | epot = -204.001912124475 | etot = -159.633602386118
+240800  ekin = 23.7395561123592 |  erot = 19.4058098754853 | edyn = 43.1453659878445 | ebond = 7.4685506018271 | eexcv = 0 | estk = -137.747633472705 | ehbond = -55.5097277401932 | exstk = -23.6417142939075 | ecoaxstk = 0 | edh = 4.88271515712079 | epot = -204.547809747858 | etot = -161.402443760013
+240900  ekin = 22.5166956844525 |  erot = 23.7000121247366 | edyn = 46.2167078091891 | ebond = 7.63301333505522 | eexcv = 0 | estk = -138.308752602929 | ehbond = -54.8795982085599 | exstk = -24.538432663848 | ecoaxstk = 0 | edh = 4.91909617461118 | epot = -205.17467396567 | etot = -158.957966156481
+241000  ekin = 19.7102079707378 |  erot = 23.639266401868 | edyn = 43.3494743726058 | ebond = 6.36860853220447 | eexcv = 0 | estk = -132.046562908224 | ehbond = -54.761654155798 | exstk = -26.5103875411189 | ecoaxstk = 0 | edh = 4.82647340930205 | epot = -202.123522663634 | etot = -158.774048291028
+241100  ekin = 23.9027334061446 |  erot = 26.5321333100037 | edyn = 50.4348667161483 | ebond = 6.59541986974027 | eexcv = 0 | estk = -141.005192485387 | ehbond = -56.8861501076885 | exstk = -24.7496346336409 | ecoaxstk = 0 | edh = 4.86989022233263 | epot = -211.175667134643 | etot = -160.740800418495
+241200  ekin = 21.0433084668821 |  erot = 23.0810578101812 | edyn = 44.1243662770633 | ebond = 7.59993835654494 | eexcv = 0 | estk = -138.119110236881 | ehbond = -56.7290312967952 | exstk = -23.973822588154 | ecoaxstk = 0 | edh = 4.92132282019034 | epot = -206.300702945095 | etot = -162.176336668032
+241300  ekin = 21.9284219860623 |  erot = 23.5751115735084 | edyn = 45.5035335595706 | ebond = 6.76742431700318 | eexcv = 0 | estk = -137.959214681205 | ehbond = -56.7921820542502 | exstk = -25.4259361826907 | ecoaxstk = 0 | edh = 4.87268137763203 | epot = -208.537227223511 | etot = -163.03369366394
+241400  ekin = 21.3543042871105 |  erot = 22.4022496406613 | edyn = 43.7565539277718 | ebond = 7.03378624441504 | eexcv = 0 | estk = -138.20110394465 | ehbond = -58.7896225655543 | exstk = -23.7140347445105 | ecoaxstk = 0 | edh = 4.89199008041665 | epot = -208.778984929883 | etot = -165.022431002111
+241500  ekin = 23.540188224339 |  erot = 21.8408864292029 | edyn = 45.3810746535419 | ebond = 7.13194478424609 | eexcv = 0 | estk = -136.776054843292 | ehbond = -58.9525383705393 | exstk = -24.3948736049417 | ecoaxstk = 0 | edh = 4.84417020086276 | epot = -208.147351833664 | etot = -162.766277180122
+241600  ekin = 22.6801957792724 |  erot = 20.6729591553481 | edyn = 43.3531549346205 | ebond = 9.37311817951907 | eexcv = 0 | estk = -139.059148720233 | ehbond = -56.6847483211467 | exstk = -23.3292344606704 | ecoaxstk = 0 | edh = 4.92903800670373 | epot = -204.770975315828 | etot = -161.417820381207
+241700  ekin = 20.8023824769641 |  erot = 21.9188850673232 | edyn = 42.7212675442874 | ebond = 6.37841324023243 | eexcv = 0 | estk = -138.67175271784 | ehbond = -57.1295238797204 | exstk = -24.999855470716 | ecoaxstk = 0 | edh = 4.91986444142287 | epot = -209.502854386621 | etot = -166.781586842334
+241800  ekin = 21.4216175101004 |  erot = 19.7354032901874 | edyn = 41.1570208002878 | ebond = 6.49422973432725 | eexcv = 0 | estk = -138.719843843746 | ehbond = -57.1030855670777 | exstk = -23.222957954548 | ecoaxstk = 0 | edh = 4.95403458785061 | epot = -207.597623043194 | etot = -166.440602242906
+241900  ekin = 22.2156278606392 |  erot = 21.2735934755138 | edyn = 43.489221336153 | ebond = 6.2104013243666 | eexcv = 0 | estk = -139.017489145623 | ehbond = -53.8053192763411 | exstk = -23.5363240881168 | ecoaxstk = 0 | edh = 4.89766150756264 | epot = -205.251069678152 | etot = -161.761848341999
+242000  ekin = 20.5494490752213 |  erot = 23.2781026781501 | edyn = 43.8275517533714 | ebond = 8.48260110216324 | eexcv = 0.0384476025476101 | estk = -137.27641106713 | ehbond = -54.7550276062083 | exstk = -23.6523561610145 | ecoaxstk = 0 | edh = 4.99192518746146 | epot = -202.170820942181 | etot = -158.343269188809
+242100  ekin = 22.358415677223 |  erot = 22.0060562800036 | edyn = 44.3644719572265 | ebond = 6.87980014829296 | eexcv = 0 | estk = -137.788707964625 | ehbond = -58.4518783567616 | exstk = -22.740126562585 | ecoaxstk = 0 | edh = 4.96740000590508 | epot = -207.133512729774 | etot = -162.769040772547
+242200  ekin = 21.4249114709534 |  erot = 22.7319876602181 | edyn = 44.1568991311714 | ebond = 7.38827526776614 | eexcv = 0 | estk = -139.206789105009 | ehbond = -54.6909170315733 | exstk = -24.3204810064473 | ecoaxstk = 0 | edh = 4.94071733140522 | epot = -205.889194543859 | etot = -161.732295412687
+242300  ekin = 20.8926895480449 |  erot = 23.1518297489414 | edyn = 44.0445192969863 | ebond = 7.50871954423605 | eexcv = 0 | estk = -141.45891889614 | ehbond = -54.953703212788 | exstk = -23.17202575073 | ecoaxstk = 0 | edh = 4.95232171802162 | epot = -207.123606597401 | etot = -163.079087300414
+242400  ekin = 22.3642249158019 |  erot = 24.7345509999632 | edyn = 47.0987759157651 | ebond = 7.99609049818987 | eexcv = 0 | estk = -141.813202028223 | ehbond = -53.5418064430955 | exstk = -24.3257434979429 | ecoaxstk = 0 | edh = 4.89166731436837 | epot = -206.792994156703 | etot = -159.694218240938
+242500  ekin = 20.6301667802511 |  erot = 21.2252516427005 | edyn = 41.8554184229516 | ebond = 6.50776094058128 | eexcv = 0 | estk = -137.828866093587 | ehbond = -51.5357684152537 | exstk = -24.4302053526067 | ecoaxstk = 0 | edh = 4.90483633770731 | epot = -202.382242583159 | etot = -160.526824160207
+242600  ekin = 21.127877906331 |  erot = 26.0011622878374 | edyn = 47.1290401941684 | ebond = 6.73309766393658 | eexcv = 0 | estk = -137.938033749978 | ehbond = -55.818625129744 | exstk = -23.1517564890104 | ecoaxstk = 0 | edh = 4.92729941537208 | epot = -205.248018289424 | etot = -158.118978095255
+242700  ekin = 21.6097803872931 |  erot = 22.456729793963 | edyn = 44.0665101812561 | ebond = 7.9995685489008 | eexcv = 0.00201196843582044 | estk = -136.788361639062 | ehbond = -55.8633598405533 | exstk = -25.7547894413722 | ecoaxstk = 0 | edh = 4.88708360690037 | epot = -205.51784679675 | etot = -161.451336615494
+242800  ekin = 20.2494013000448 |  erot = 20.6332098904121 | edyn = 40.8826111904569 | ebond = 6.45520662348373 | eexcv = 0 | estk = -138.215899813258 | ehbond = -53.0918251844383 | exstk = -23.5259482102082 | ecoaxstk = 0 | edh = 4.97505768252847 | epot = -203.403408901892 | etot = -162.520797711435
+242900  ekin = 20.8490991200449 |  erot = 21.8140898764132 | edyn = 42.6631889964581 | ebond = 6.99084248843271 | eexcv = 0 | estk = -136.982569546568 | ehbond = -54.0111736380916 | exstk = -23.7429094260566 | ecoaxstk = 0 | edh = 4.93777642433692 | epot = -202.808033697947 | etot = -160.144844701489
+243000  ekin = 21.6839543441172 |  erot = 23.51439348523 | edyn = 45.1983478293472 | ebond = 6.27657652965512 | eexcv = 0 | estk = -135.961772890067 | ehbond = -57.6055863247596 | exstk = -23.6248112549473 | ecoaxstk = 0 | edh = 4.92252475708381 | epot = -205.993069183035 | etot = -160.794721353688
+243100  ekin = 21.9926457698283 |  erot = 20.5200700911109 | edyn = 42.5127158609392 | ebond = 5.81932251538069 | eexcv = 0 | estk = -140.400970988689 | ehbond = -54.2582359480451 | exstk = -22.6537209815011 | ecoaxstk = 0 | edh = 4.91603027373047 | epot = -206.577575129124 | etot = -164.064859268185
+243200  ekin = 22.6546515340779 |  erot = 22.8550243013635 | edyn = 45.5096758354414 | ebond = 6.5231640792973 | eexcv = 0 | estk = -138.850329960507 | ehbond = -53.4277453174628 | exstk = -24.9616017163326 | ecoaxstk = 0 | edh = 4.92138045597138 | epot = -205.795132459034 | etot = -160.285456623592
+243300  ekin = 24.2117563308564 |  erot = 22.1805912953127 | edyn = 46.3923476261691 | ebond = 8.18403305906528 | eexcv = 0 | estk = -137.938312572812 | ehbond = -56.6443402259605 | exstk = -24.599111193599 | ecoaxstk = 0 | edh = 4.9425069379752 | epot = -206.055223995331 | etot = -159.662876369162
+243400  ekin = 22.3478170954469 |  erot = 20.4894256181081 | edyn = 42.8372427135551 | ebond = 7.8815531400386 | eexcv = 0 | estk = -138.126620926695 | ehbond = -56.5928380236191 | exstk = -24.4797106219279 | ecoaxstk = 0 | edh = 4.91392095783016 | epot = -206.403695474374 | etot = -163.566452760819
+243500  ekin = 22.8642960854986 |  erot = 21.9974830383241 | edyn = 44.8617791238227 | ebond = 7.89881541287268 | eexcv = 0 | estk = -137.519215382836 | ehbond = -56.5626253890798 | exstk = -23.2797316426193 | ecoaxstk = 0 | edh = 4.94326208252298 | epot = -204.519494919139 | etot = -159.657715795316
+243600  ekin = 21.1169675754494 |  erot = 23.7429912006864 | edyn = 44.8599587761358 | ebond = 7.67327109116586 | eexcv = 0 | estk = -137.84757392266 | ehbond = -55.8963192799037 | exstk = -23.4266173925366 | ecoaxstk = 0 | edh = 5.00607343999965 | epot = -204.491166063934 | etot = -159.631207287799
+243700  ekin = 22.643908462604 |  erot = 22.3075570819807 | edyn = 44.9514655445847 | ebond = 6.18942336017497 | eexcv = 0 | estk = -136.265599818952 | ehbond = -55.8551308235176 | exstk = -23.9382406641953 | ecoaxstk = 0 | edh = 4.96377784058601 | epot = -204.905770105904 | etot = -159.95430456132
+243800  ekin = 22.5473665025562 |  erot = 23.8312119323849 | edyn = 46.3785784349411 | ebond = 7.04269739090834 | eexcv = 0 | estk = -136.491598655832 | ehbond = -52.6305229050328 | exstk = -24.4402075835202 | ecoaxstk = 0 | edh = 4.95450586955496 | epot = -201.565125883922 | etot = -155.186547448981
+243900  ekin = 22.4050360802915 |  erot = 21.8512894651424 | edyn = 44.2563255454339 | ebond = 6.80124633712287 | eexcv = 0 | estk = -138.665709051877 | ehbond = -54.3626002061102 | exstk = -23.9341334211475 | ecoaxstk = 0 | edh = 4.91574880675992 | epot = -205.245447535252 | etot = -160.989121989818
+244000  ekin = 23.355694925912 |  erot = 21.1773241803229 | edyn = 44.5330191062349 | ebond = 6.20626013006862 | eexcv = 0 | estk = -135.70426341837 | ehbond = -55.0163107608095 | exstk = -24.0379155639988 | ecoaxstk = 0 | edh = 4.93135976482539 | epot = -203.620869848284 | etot = -159.087850742049
+244100  ekin = 21.6389580068789 |  erot = 21.400855614093 | edyn = 43.0398136209719 | ebond = 6.68619399459169 | eexcv = 0 | estk = -139.812254255351 | ehbond = -56.7328157470503 | exstk = -23.1633157391237 | ecoaxstk = 0 | edh = 4.87750425800612 | epot = -208.144687488927 | etot = -165.104873867955
+244200  ekin = 20.6802810729377 |  erot = 23.8042265890602 | edyn = 44.4845076619979 | ebond = 6.53043870506664 | eexcv = 0 | estk = -139.35395412443 | ehbond = -57.3981967025174 | exstk = -22.4678454565002 | ecoaxstk = 0 | edh = 4.91427364185466 | epot = -207.775283936526 | etot = -163.290776274528
+244300  ekin = 19.4157536401612 |  erot = 21.9617734439949 | edyn = 41.3775270841561 | ebond = 5.09876474941031 | eexcv = 0 | estk = -140.468954332804 | ehbond = -53.5818467376803 | exstk = -23.4649049013109 | ecoaxstk = 0 | edh = 4.9664874422118 | epot = -207.450453780173 | etot = -166.072926696017
+244400  ekin = 22.2634619932696 |  erot = 21.5368853591126 | edyn = 43.8003473523822 | ebond = 5.15552862191341 | eexcv = 0 | estk = -138.065862492349 | ehbond = -55.6455331103191 | exstk = -25.1463378699658 | ecoaxstk = 0 | edh = 4.89153758312991 | epot = -208.810667267591 | etot = -165.010319915209
+244500  ekin = 21.2322180816622 |  erot = 22.9618403543405 | edyn = 44.1940584360027 | ebond = 7.57876729734963 | eexcv = 0 | estk = -140.630400336554 | ehbond = -54.3914607573793 | exstk = -24.644921643527 | ecoaxstk = 0 | edh = 4.88530066598605 | epot = -207.202714774125 | etot = -163.008656338122
+244600  ekin = 21.0201688949363 |  erot = 20.9316444028565 | edyn = 41.9518132977928 | ebond = 7.34232450982631 | eexcv = 0 | estk = -138.52039173592 | ehbond = -58.0985560344093 | exstk = -23.2453479481499 | ecoaxstk = 0 | edh = 4.87682671040386 | epot = -207.645144498249 | etot = -165.693331200456
+244700  ekin = 21.0814865680308 |  erot = 22.2215858293867 | edyn = 43.3030723974175 | ebond = 7.74098031899613 | eexcv = 0 | estk = -140.022127810462 | ehbond = -56.2686759998669 | exstk = -25.3650413950238 | ecoaxstk = 0 | edh = 4.83470530813058 | epot = -209.080159578226 | etot = -165.777087180809
+244800  ekin = 23.0542352247762 |  erot = 24.4339314315537 | edyn = 47.4881666563299 | ebond = 8.25698782342211 | eexcv = 0 | estk = -140.646344936714 | ehbond = -57.6864702069347 | exstk = -24.2126816804873 | ecoaxstk = 0 | edh = 4.84109756849316 | epot = -209.447411432221 | etot = -161.959244775891
+244900  ekin = 22.7494239412016 |  erot = 22.8146682184003 | edyn = 45.5640921596019 | ebond = 5.90168387640222 | eexcv = 0 | estk = -142.766408284272 | ehbond = -53.1248636058081 | exstk = -23.6335659569945 | ecoaxstk = 0 | edh = 4.93278100425963 | epot = -208.690372966412 | etot = -163.12628080681
+245000  ekin = 20.6697123160991 |  erot = 22.3314015147449 | edyn = 43.001113830844 | ebond = 7.59317599672507 | eexcv = 0 | estk = -138.665069193809 | ehbond = -55.9824921602299 | exstk = -24.1648291763896 | ecoaxstk = 0 | edh = 4.90331841154902 | epot = -206.315896122154 | etot = -163.31478229131
+245100  ekin = 21.6481745428879 |  erot = 22.236603355021 | edyn = 43.884777897909 | ebond = 7.44869256273885 | eexcv = 0 | estk = -138.973090209891 | ehbond = -57.9461638801571 | exstk = -23.8287349870703 | ecoaxstk = 0 | edh = 4.90282081771293 | epot = -208.396475696667 | etot = -164.511697798758
+245200  ekin = 22.8436023586579 |  erot = 20.0019985097426 | edyn = 42.8456008684005 | ebond = 6.35970213309683 | eexcv = 0 | estk = -138.840773146039 | ehbond = -55.4941169519965 | exstk = -23.780622749266 | ecoaxstk = 0 | edh = 4.92321284778952 | epot = -206.832597866415 | etot = -163.986996998015
+245300  ekin = 20.6704752789303 |  erot = 23.7677087870817 | edyn = 44.438184066012 | ebond = 7.73356766752945 | eexcv = 0 | estk = -137.005729166748 | ehbond = -55.4520862937587 | exstk = -24.7116962749145 | ecoaxstk = 0 | edh = 4.85929769258546 | epot = -204.576646375307 | etot = -160.138462309295
+245400  ekin = 22.194492890899 |  erot = 22.9255607442698 | edyn = 45.1200536351688 | ebond = 7.00808594530419 | eexcv = 0 | estk = -138.303499436125 | ehbond = -57.8007186111474 | exstk = -24.9173981167847 | ecoaxstk = 0 | edh = 4.88508799428792 | epot = -209.128442224465 | etot = -164.008388589296
+245500  ekin = 18.5576724038854 |  erot = 23.7572296332967 | edyn = 42.3149020371821 | ebond = 7.83858839153588 | eexcv = 0.0205465310159145 | estk = -137.780864014524 | ehbond = -56.1405861627305 | exstk = -24.8205737531393 | ecoaxstk = 0 | edh = 4.91563008613305 | epot = -205.967258921709 | etot = -163.652356884527
+245600  ekin = 20.9687280700444 |  erot = 22.0348597003767 | edyn = 43.0035877704211 | ebond = 6.62523794174039 | eexcv = 0 | estk = -139.160085218233 | ehbond = -55.7920496481457 | exstk = -24.0924218209955 | ecoaxstk = 0 | edh = 4.84457088555431 | epot = -207.574747860079 | etot = -164.571160089658
+245700  ekin = 22.8023930192064 |  erot = 20.9280741413595 | edyn = 43.7304671605659 | ebond = 5.43091504993199 | eexcv = 0.00958552239763306 | estk = -138.122048204079 | ehbond = -55.6127075982753 | exstk = -25.6132830348619 | ecoaxstk = 0 | edh = 4.83358597539549 | epot = -209.073952289491 | etot = -165.343485128925
+245800  ekin = 19.7825181438096 |  erot = 22.5194731091481 | edyn = 42.3019912529577 | ebond = 5.79557479417076 | eexcv = 0 | estk = -136.306627357833 | ehbond = -54.2390763808011 | exstk = -24.0103974761814 | ecoaxstk = 0 | edh = 4.86700532579278 | epot = -203.893521094852 | etot = -161.591529841894
+245900  ekin = 21.5353965614043 |  erot = 23.7504012265721 | edyn = 45.2857977879764 | ebond = 5.74680262042809 | eexcv = 0 | estk = -138.06356540207 | ehbond = -55.1567511593049 | exstk = -24.9663632146103 | ecoaxstk = 0 | edh = 4.85321406814828 | epot = -207.586663087409 | etot = -162.300865299432
+246000  ekin = 21.7762003237987 |  erot = 21.8845504068013 | edyn = 43.6607507306 | ebond = 6.90959113559942 | eexcv = 0 | estk = -141.845001314665 | ehbond = -53.1080009850437 | exstk = -25.4407402480812 | ecoaxstk = 0 | edh = 4.92707166981518 | epot = -208.557079742376 | etot = -164.896329011776
+246100  ekin = 19.1909687137253 |  erot = 22.6541636833752 | edyn = 41.8451323971005 | ebond = 7.19428631563106 | eexcv = 0 | estk = -137.640547627979 | ehbond = -59.6871144875498 | exstk = -23.2366216297867 | ecoaxstk = 0 | edh = 4.86402975427772 | epot = -208.505967675407 | etot = -166.660835278307
+246200  ekin = 21.5426182285864 |  erot = 22.2387418777721 | edyn = 43.7813601063585 | ebond = 7.27905535802222 | eexcv = 0 | estk = -140.846849597457 | ehbond = -56.6938066466458 | exstk = -24.5765507670098 | ecoaxstk = 0 | edh = 4.84703476320494 | epot = -209.991116889885 | etot = -166.209756783527
+246300  ekin = 19.6107261471348 |  erot = 23.8480262587101 | edyn = 43.4587524058449 | ebond = 6.57565271301173 | eexcv = 0 | estk = -137.081946009429 | ehbond = -55.0078847134321 | exstk = -25.3052767421661 | ecoaxstk = 0 | edh = 4.86394427365385 | epot = -205.955510478361 | etot = -162.496758072517
+246400  ekin = 21.718833656397 |  erot = 19.7250635303495 | edyn = 41.4438971867465 | ebond = 6.29537411175615 | eexcv = 0.0265078023897634 | estk = -139.263225505893 | ehbond = -53.2696357302623 | exstk = -23.5773314233918 | ecoaxstk = 0 | edh = 4.90203050366829 | epot = -204.886280241733 | etot = -163.442383054987
+246500  ekin = 22.4174851981755 |  erot = 22.926925162814 | edyn = 45.3444103609895 | ebond = 7.21505856802816 | eexcv = 0 | estk = -138.478875044786 | ehbond = -57.6038912992874 | exstk = -22.9218314262919 | ecoaxstk = 0 | edh = 4.97337317047415 | epot = -206.816166031863 | etot = -161.471755670874
+246600  ekin = 22.6408309538936 |  erot = 21.0087497298702 | edyn = 43.6495806837639 | ebond = 8.45432699802037 | eexcv = 0 | estk = -138.578837349292 | ehbond = -58.4767430954846 | exstk = -22.5431295883981 | ecoaxstk = 0 | edh = 5.00122067178411 | epot = -206.14316236337 | etot = -162.493581679606
+246700  ekin = 26.3382833187566 |  erot = 22.2751456740399 | edyn = 48.6134289927965 | ebond = 8.23693674692406 | eexcv = 0 | estk = -137.569903815752 | ehbond = -57.2331176896563 | exstk = -23.7435913153098 | ecoaxstk = 0 | edh = 4.94683696010106 | epot = -205.362839113693 | etot = -156.749410120897
+246800  ekin = 24.9097304623375 |  erot = 24.2185662754644 | edyn = 49.1282967378019 | ebond = 7.0293237883171 | eexcv = 0 | estk = -141.197824109997 | ehbond = -57.5095903594399 | exstk = -23.867537481361 | ecoaxstk = 0 | edh = 4.93086351039968 | epot = -210.614764652081 | etot = -161.486467914279
+246900  ekin = 24.8157283509412 |  erot = 24.9192317111508 | edyn = 49.734960062092 | ebond = 8.6983249574402 | eexcv = 0.000245247686450295 | estk = -140.656704789964 | ehbond = -52.6092021240331 | exstk = -23.5190505117729 | ecoaxstk = 0 | edh = 4.92263593484638 | epot = -203.163751285797 | etot = -153.428791223705
+247000  ekin = 21.8871559771725 |  erot = 23.4454455124202 | edyn = 45.3326014895927 | ebond = 7.32833169014512 | eexcv = 0.00323477901887752 | estk = -135.100722850722 | ehbond = -56.1752974682008 | exstk = -22.7042147430286 | ecoaxstk = 0 | edh = 4.95137385184384 | epot = -201.697294740944 | etot = -156.364693251351
+247100  ekin = 25.1893212166884 |  erot = 20.706394830257 | edyn = 45.8957160469455 | ebond = 8.5151800842528 | eexcv = 0 | estk = -138.07923348561 | ehbond = -55.152709415762 | exstk = -25.0236387727296 | ecoaxstk = 0 | edh = 4.91308134758233 | epot = -204.827320242266 | etot = -158.931604195321
+247200  ekin = 23.5030506916947 |  erot = 21.3840418544362 | edyn = 44.8870925461309 | ebond = 5.91831740020514 | eexcv = 0 | estk = -134.659040310645 | ehbond = -56.5034783683895 | exstk = -23.6634587208873 | ecoaxstk = 0 | edh = 4.97337459447408 | epot = -203.934285405243 | etot = -159.047192859112
+247300  ekin = 20.37673119698 |  erot = 22.1823262797893 | edyn = 42.5590574767692 | ebond = 6.47438535946845 | eexcv = 0 | estk = -134.271738603646 | ehbond = -56.5599746749729 | exstk = -22.8506586201533 | ecoaxstk = 0 | edh = 5.02300413036856 | epot = -202.184982408936 | etot = -159.625924932166
+247400  ekin = 24.9568378302436 |  erot = 21.7634256367169 | edyn = 46.7202634669605 | ebond = 6.95127022211652 | eexcv = 0 | estk = -136.354743925508 | ehbond = -56.5983528508856 | exstk = -24.0900129747178 | ecoaxstk = 0 | edh = 4.86537914320861 | epot = -205.226460385787 | etot = -158.506196918826
+247500  ekin = 24.059627399883 |  erot = 20.5473210344283 | edyn = 44.6069484343112 | ebond = 7.40004450957325 | eexcv = 0 | estk = -136.421059957093 | ehbond = -58.4058466828557 | exstk = -23.6232634889445 | ecoaxstk = 0 | edh = 4.82896163244543 | epot = -206.221163986875 | etot = -161.614215552564
+247600  ekin = 25.2748938154155 |  erot = 21.1320630455747 | edyn = 46.4069568609902 | ebond = 5.70069336676351 | eexcv = 0 | estk = -139.075741092751 | ehbond = -52.0547727301123 | exstk = -23.9502356401162 | ecoaxstk = 0 | edh = 4.92814972011889 | epot = -204.451906376097 | etot = -158.044949515107
+247700  ekin = 23.0289859041352 |  erot = 21.5075400197554 | edyn = 44.5365259238906 | ebond = 8.71555239115682 | eexcv = 0 | estk = -137.067725619426 | ehbond = -55.4036582295264 | exstk = -25.2783677970727 | ecoaxstk = 0 | edh = 4.84680936948554 | epot = -204.187389885383 | etot = -159.650863961492
+247800  ekin = 25.1446323338228 |  erot = 23.3875992391126 | edyn = 48.5322315729354 | ebond = 6.18490986953291 | eexcv = 0 | estk = -140.532000706372 | ehbond = -55.3716086134785 | exstk = -23.1850229034322 | ecoaxstk = 0 | edh = 4.89740387922252 | epot = -208.006318474528 | etot = -159.474086901592
+247900  ekin = 22.4982053064325 |  erot = 22.5536167723795 | edyn = 45.051822078812 | ebond = 7.98779333849397 | eexcv = 0 | estk = -140.913821963518 | ehbond = -56.3570474454828 | exstk = -24.7149513748973 | ecoaxstk = 0 | edh = 4.8681195583285 | epot = -209.129907887076 | etot = -164.078085808264
+248000  ekin = 20.1869350593473 |  erot = 21.2811324738663 | edyn = 41.4680675332135 | ebond = 5.96772889214598 | eexcv = 0 | estk = -136.615840687901 | ehbond = -56.4430678912828 | exstk = -24.6980539461023 | ecoaxstk = 0 | edh = 4.90450278891363 | epot = -206.884730844226 | etot = -165.416663311013
+248100  ekin = 20.4143412056791 |  erot = 23.2890115361079 | edyn = 43.703352741787 | ebond = 6.77608861651746 | eexcv = 0 | estk = -140.828156834489 | ehbond = -58.3695232396779 | exstk = -23.5864427734089 | ecoaxstk = 0 | edh = 4.95233504220042 | epot = -211.055699188858 | etot = -167.352346447071
+248200  ekin = 22.8997365653097 |  erot = 20.3968408374817 | edyn = 43.2965774027914 | ebond = 7.17943013147729 | eexcv = 0.0571277614424348 | estk = -138.570331392305 | ehbond = -57.8276578749526 | exstk = -24.2741859843833 | ecoaxstk = 0 | edh = 4.85282100661837 | epot = -208.582796352103 | etot = -165.286218949311
+248300  ekin = 23.6290822489485 |  erot = 21.5120397842926 | edyn = 45.141122033241 | ebond = 6.22155419483875 | eexcv = 0 | estk = -141.384200545115 | ehbond = -54.657131370109 | exstk = -24.3677128038359 | ecoaxstk = 0 | edh = 4.85729095960843 | epot = -209.330199564612 | etot = -164.189077531371
+248400  ekin = 24.0916523868222 |  erot = 19.7578034679527 | edyn = 43.8494558547749 | ebond = 6.81314548712864 | eexcv = 0 | estk = -139.547302941842 | ehbond = -55.6285279113827 | exstk = -25.7014035430385 | ecoaxstk = 0 | edh = 4.86514351645645 | epot = -209.198945392678 | etot = -165.349489537903
+248500  ekin = 21.1197133239567 |  erot = 22.847093117971 | edyn = 43.9668064419277 | ebond = 7.18243122294793 | eexcv = 0 | estk = -138.145002099498 | ehbond = -56.7277355220387 | exstk = -23.9364576156122 | ecoaxstk = 0 | edh = 4.84811624138245 | epot = -206.778647772818 | etot = -162.811841330891
+248600  ekin = 23.6344862929207 |  erot = 23.929658258962 | edyn = 47.5641445518828 | ebond = 8.5419594294106 | eexcv = 0 | estk = -138.594721681395 | ehbond = -51.7013239033209 | exstk = -25.7544757241447 | ecoaxstk = 0 | edh = 4.82993841549174 | epot = -202.678623463959 | etot = -155.114478912076
+248700  ekin = 22.5540666787801 |  erot = 22.8550881359849 | edyn = 45.409154814765 | ebond = 6.40534212513324 | eexcv = 0.0281095757687294 | estk = -135.908659679465 | ehbond = -57.6774132884447 | exstk = -24.7341555127304 | ecoaxstk = 0 | edh = 4.80232638247792 | epot = -207.084450397261 | etot = -161.675295582496
+248800  ekin = 21.9332144988055 |  erot = 21.2573619966884 | edyn = 43.1905764954939 | ebond = 7.00023498860087 | eexcv = 0 | estk = -136.570841574721 | ehbond = -56.058019396943 | exstk = -24.6856475280075 | ecoaxstk = 0 | edh = 4.81878016664698 | epot = -205.495493344424 | etot = -162.30491684893
+248900  ekin = 24.2520762809404 |  erot = 20.2510914839549 | edyn = 44.5031677648953 | ebond = 7.7856161234784 | eexcv = 0 | estk = -139.301534561434 | ehbond = -58.033239868477 | exstk = -23.6819826391068 | ecoaxstk = 0 | edh = 4.79928936343626 | epot = -208.431851582103 | etot = -163.928683817208
+249000  ekin = 22.8959777216244 |  erot = 24.8591923567528 | edyn = 47.7551700783772 | ebond = 7.04927244080853 | eexcv = 0 | estk = -135.675998985284 | ehbond = -57.6198479517457 | exstk = -25.8367494208662 | ecoaxstk = 0 | edh = 4.74969558770113 | epot = -207.333628329387 | etot = -159.578458251009
+249100  ekin = 21.1407730990822 |  erot = 21.7092623864136 | edyn = 42.8500354854958 | ebond = 6.17588400640826 | eexcv = 0 | estk = -134.72180179985 | ehbond = -55.7321612716935 | exstk = -26.1211736791413 | ecoaxstk = 0 | edh = 4.70051890941135 | epot = -205.698733834865 | etot = -162.848698349369
+249200  ekin = 20.9861410088203 |  erot = 23.4972558537833 | edyn = 44.4833968626036 | ebond = 7.11701852993256 | eexcv = 0 | estk = -136.165084405164 | ehbond = -58.814719590872 | exstk = -23.5226080235735 | ecoaxstk = 0 | edh = 4.7585371924428 | epot = -206.626856297234 | etot = -162.14345943463
+249300  ekin = 23.4930177352563 |  erot = 22.2247056568291 | edyn = 45.7177233920854 | ebond = 6.20358013817602 | eexcv = 0 | estk = -136.646854181131 | ehbond = -56.6435856788964 | exstk = -25.5867083396825 | ecoaxstk = 0 | edh = 4.68075286628273 | epot = -207.992815195251 | etot = -162.275091803165
+249400  ekin = 19.871160091455 |  erot = 22.4203321916097 | edyn = 42.2914922830647 | ebond = 7.52669002044852 | eexcv = 0 | estk = -134.327319915072 | ehbond = -56.2935490167363 | exstk = -24.9372550094492 | ecoaxstk = 0 | edh = 4.63421048277421 | epot = -203.397223438034 | etot = -161.10573115497
+249500  ekin = 21.5084196520621 |  erot = 19.470253246982 | edyn = 40.9786728990442 | ebond = 7.05194100405881 | eexcv = 0 | estk = -135.699672640843 | ehbond = -58.0849167720506 | exstk = -25.0879660919143 | ecoaxstk = 0 | edh = 4.62964253323741 | epot = -207.190971967512 | etot = -166.212299068468
+249600  ekin = 21.0399663701768 |  erot = 21.04365693331 | edyn = 42.0836233034868 | ebond = 6.37679670264856 | eexcv = 0 | estk = -139.189729239182 | ehbond = -58.3510575369949 | exstk = -24.2252297320566 | ecoaxstk = 0 | edh = 4.62354013834755 | epot = -210.765679667237 | etot = -168.682056363751
+249700  ekin = 20.7814624123796 |  erot = 24.613463084313 | edyn = 45.3949254966926 | ebond = 7.21183852415835 | eexcv = 0 | estk = -138.673047478475 | ehbond = -59.585095350618 | exstk = -24.6062596394506 | ecoaxstk = 0 | edh = 4.66987616146069 | epot = -210.982687782924 | etot = -165.587762286231
+249800  ekin = 19.5613576071364 |  erot = 26.4435125585394 | edyn = 46.0048701656758 | ebond = 7.08514195978542 | eexcv = 0 | estk = -139.615755194131 | ehbond = -57.2805322944117 | exstk = -26.1537089635303 | ecoaxstk = 0 | edh = 4.70487004536637 | epot = -211.259984446921 | etot = -165.255114281245
+249900  ekin = 22.8295071445578 |  erot = 22.1093257592997 | edyn = 44.9388329038576 | ebond = 5.89435596524055 | eexcv = 0 | estk = -138.798544579331 | ehbond = -59.3330382938751 | exstk = -24.5468144828555 | ecoaxstk = 0 | edh = 4.70375376794572 | epot = -212.080287622875 | etot = -167.141454719018
+250000  ekin = 20.949193377873 |  erot = 20.3637676768476 | edyn = 41.3129610547207 | ebond = 6.36975807325491 | eexcv = 0 | estk = -139.985518464175 | ehbond = -55.0325706911596 | exstk = -25.3581187655499 | ecoaxstk = 0 | edh = 4.68177761603043 | epot = -209.324672231599 | etot = -168.011711176879
+250100  ekin = 18.1160038660063 |  erot = 20.6373598138491 | edyn = 38.7533636798553 | ebond = 5.49785097643524 | eexcv = 0 | estk = -136.849025965547 | ehbond = -58.2380098920041 | exstk = -25.5338178915836 | ecoaxstk = 0 | edh = 4.64518637182658 | epot = -210.477816400873 | etot = -171.724452721018
+250200  ekin = 21.1152134604169 |  erot = 20.7228722381763 | edyn = 41.8380856985932 | ebond = 4.31327170062418 | eexcv = 0 | estk = -137.524289239985 | ehbond = -57.9412938777311 | exstk = -24.471058527187 | ecoaxstk = 0 | edh = 4.79321964455746 | epot = -210.830150299722 | etot = -168.992064601128
+250300  ekin = 22.7865369243605 |  erot = 20.9643713199522 | edyn = 43.7509082443127 | ebond = 5.72262964496574 | eexcv = 0 | estk = -142.180821498091 | ehbond = -56.1766124900648 | exstk = -24.7931061043593 | ecoaxstk = 0 | edh = 4.81239696621101 | epot = -212.615513481338 | etot = -168.864605237025
+250400  ekin = 21.3112822588049 |  erot = 23.1558532106799 | edyn = 44.4671354694848 | ebond = 7.68547168423113 | eexcv = 0 | estk = -137.737021155586 | ehbond = -55.4337036864314 | exstk = -24.4704124048892 | ecoaxstk = 0 | edh = 4.85401024653412 | epot = -205.101655316142 | etot = -160.634519846657
+250500  ekin = 22.3783760121854 |  erot = 20.5281956204101 | edyn = 42.9065716325955 | ebond = 8.62672616741464 | eexcv = 0 | estk = -137.889903821986 | ehbond = -55.7938605150127 | exstk = -25.450953261589 | ecoaxstk = 0 | edh = 4.84233573653851 | epot = -205.665655694635 | etot = -162.75908406204
+250600  ekin = 22.8339782012578 |  erot = 20.2615844354466 | edyn = 43.0955626367044 | ebond = 6.51760906672687 | eexcv = 0 | estk = -136.223421988555 | ehbond = -55.9919714052488 | exstk = -22.5385111748156 | ecoaxstk = 0 | edh = 4.93075379577819 | epot = -203.305541706114 | etot = -160.20997906941
+250700  ekin = 23.7433561744445 |  erot = 20.0975707165929 | edyn = 43.8409268910374 | ebond = 6.701360578682 | eexcv = 0 | estk = -136.525624200178 | ehbond = -58.9122108612033 | exstk = -23.3994655056816 | ecoaxstk = 0 | edh = 4.88126845357778 | epot = -207.254671534803 | etot = -163.413744643766
+250800  ekin = 19.8797551479156 |  erot = 24.8623968114829 | edyn = 44.7421519593984 | ebond = 5.56272531371578 | eexcv = 0 | estk = -138.252043908361 | ehbond = -56.7779267657817 | exstk = -24.8325572553598 | ecoaxstk = 0 | edh = 4.88517263604543 | epot = -209.414629979741 | etot = -164.672478020343
+250900  ekin = 21.5559881982122 |  erot = 21.8983231415428 | edyn = 43.4543113397551 | ebond = 8.34065864095975 | eexcv = 0 | estk = -137.095299619491 | ehbond = -57.782881244504 | exstk = -24.5787182352822 | ecoaxstk = 0 | edh = 4.93651874350998 | epot = -206.179721714808 | etot = -162.725410375052
+251000  ekin = 23.8200566914758 |  erot = 21.7947192583694 | edyn = 45.6147759498453 | ebond = 8.55775475848104 | eexcv = 0 | estk = -138.895657178764 | ehbond = -55.6970825360176 | exstk = -24.6317824476945 | ecoaxstk = 0 | edh = 4.85111926164361 | epot = -205.815648142351 | etot = -160.200872192506
+251100  ekin = 22.7250505120848 |  erot = 21.9610965020686 | edyn = 44.6861470141534 | ebond = 6.297286748147 | eexcv = 0 | estk = -137.900966668077 | ehbond = -56.8449145055064 | exstk = -24.4356500755532 | ecoaxstk = 0 | edh = 4.85779223313719 | epot = -208.026452267853 | etot = -163.340305253699
+251200  ekin = 23.48203315084 |  erot = 22.9380083088254 | edyn = 46.4200414596653 | ebond = 6.86030668993454 | eexcv = 0 | estk = -139.766485914965 | ehbond = -55.9210213745012 | exstk = -23.4702803252472 | ecoaxstk = 0 | edh = 4.82236660481043 | epot = -207.475114319968 | etot = -161.055072860303
+251300  ekin = 22.1553383855054 |  erot = 21.089357330986 | edyn = 43.2446957164914 | ebond = 6.02556026951058 | eexcv = 0 | estk = -134.630062902271 | ehbond = -57.7100004953085 | exstk = -24.3974106755096 | ecoaxstk = 0 | edh = 4.79396285092943 | epot = -205.917950952649 | etot = -162.673255236158
+251400  ekin = 22.4474219933957 |  erot = 22.9364397267523 | edyn = 45.3838617201479 | ebond = 6.393966985553 | eexcv = 0 | estk = -135.412055111851 | ehbond = -57.1533020020202 | exstk = -24.9179374163308 | ecoaxstk = 0 | edh = 4.85748288754429 | epot = -206.231844657105 | etot = -160.847982936957
+251500  ekin = 21.9615327664623 |  erot = 21.5808235129849 | edyn = 43.5423562794472 | ebond = 7.28794663351906 | eexcv = 0.00936253044143546 | estk = -135.570182785152 | ehbond = -57.223503025575 | exstk = -24.0062853252326 | ecoaxstk = 0 | edh = 4.92304077887362 | epot = -204.579621193125 | etot = -161.037264913678
+251600  ekin = 22.5809315383737 |  erot = 24.0503278872647 | edyn = 46.6312594256384 | ebond = 5.22484540367882 | eexcv = 0 | estk = -141.694965819355 | ehbond = -55.4148248310563 | exstk = -24.5931073301581 | ecoaxstk = 0 | edh = 4.90750720670571 | epot = -211.570545370185 | etot = -164.939285944546
+251700  ekin = 21.3686287043068 |  erot = 20.893893673224 | edyn = 42.2625223775308 | ebond = 8.01146336139157 | eexcv = 0 | estk = -139.264675309672 | ehbond = -54.5957382558273 | exstk = -25.2515028716703 | ecoaxstk = 0 | edh = 4.89595387950129 | epot = -206.204499196277 | etot = -163.941976818746
+251800  ekin = 20.3697892547074 |  erot = 21.4687332081899 | edyn = 41.8385224628973 | ebond = 6.83551867189473 | eexcv = 0 | estk = -138.978706605326 | ehbond = -58.9393526218468 | exstk = -24.2015342193628 | ecoaxstk = 0 | edh = 4.86643343393134 | epot = -210.41764134071 | etot = -168.579118877812
+251900  ekin = 22.0555611231176 |  erot = 21.7167457171036 | edyn = 43.7723068402212 | ebond = 5.73493061424099 | eexcv = 0 | estk = -140.694889153551 | ehbond = -55.633263223323 | exstk = -23.8225956397806 | ecoaxstk = 0 | edh = 4.85423642475672 | epot = -209.561580977657 | etot = -165.789274137435
+252000  ekin = 21.8184050759716 |  erot = 20.6895420132703 | edyn = 42.5079470892419 | ebond = 7.34280644529064 | eexcv = 0 | estk = -140.687355360105 | ehbond = -57.1014872365105 | exstk = -24.1489121496101 | ecoaxstk = 0 | edh = 4.91019578946323 | epot = -209.684752511472 | etot = -167.17680542223
+252100  ekin = 23.0404970103116 |  erot = 20.9426887902836 | edyn = 43.9831858005952 | ebond = 7.35798615156196 | eexcv = 0 | estk = -136.243889331675 | ehbond = -58.1574272996319 | exstk = -24.3176094312233 | ecoaxstk = 0 | edh = 4.84490893134979 | epot = -206.516030979619 | etot = -162.532845179023
+252200  ekin = 21.0947921815959 |  erot = 21.1683358306364 | edyn = 42.2631280122323 | ebond = 7.56129266956247 | eexcv = 0 | estk = -138.594725737271 | ehbond = -56.7983610321755 | exstk = -25.1639915672238 | ecoaxstk = 0 | edh = 4.87733296266389 | epot = -208.118452704444 | etot = -165.855324692211
+252300  ekin = 20.6943079247639 |  erot = 22.8837782817379 | edyn = 43.5780862065018 | ebond = 6.75189819530989 | eexcv = 0 | estk = -137.350806104587 | ehbond = -55.4623755546769 | exstk = -24.0683511542999 | ecoaxstk = 0 | edh = 4.88669825213639 | epot = -205.242936366117 | etot = -161.664850159616
+252400  ekin = 22.6975880131558 |  erot = 21.6604854450129 | edyn = 44.3580734581687 | ebond = 7.86985280489323 | eexcv = 0 | estk = -138.66083922846 | ehbond = -56.6492992564988 | exstk = -25.8174069897238 | ecoaxstk = 0 | edh = 4.92399394605482 | epot = -208.333698723734 | etot = -163.975625265565
+252500  ekin = 21.5725816511106 |  erot = 21.2188654792125 | edyn = 42.791447130323 | ebond = 6.9492313298033 | eexcv = 0 | estk = -138.199413314455 | ehbond = -55.7928671918786 | exstk = -24.1779714201137 | ecoaxstk = 0 | edh = 5.0410011916893 | epot = -206.180019404954 | etot = -163.388572274631
+252600  ekin = 22.2315417570288 |  erot = 21.8382165898429 | edyn = 44.0697583468717 | ebond = 9.32575710056832 | eexcv = 0 | estk = -137.378390531681 | ehbond = -54.3879097075674 | exstk = -24.3214777908743 | ecoaxstk = 0 | edh = 4.99141665571597 | epot = -201.770604273838 | etot = -157.700845926967
+252700  ekin = 23.8264886577546 |  erot = 22.108206102897 | edyn = 45.9346947606515 | ebond = 8.06556229866181 | eexcv = 0 | estk = -140.668854266174 | ehbond = -56.3726583075021 | exstk = -23.0779097824888 | ecoaxstk = 0 | edh = 5.11490852004505 | epot = -206.938951537459 | etot = -161.004256776807
+252800  ekin = 24.4553939568813 |  erot = 21.6196140467003 | edyn = 46.0750080035817 | ebond = 6.36518189212625 | eexcv = 0 | estk = -136.474817425343 | ehbond = -55.1542436965488 | exstk = -23.8599630821074 | ecoaxstk = 0 | edh = 5.11197955285284 | epot = -204.01186275902 | etot = -157.936854755438
+252900  ekin = 25.2640958395478 |  erot = 23.7712073057741 | edyn = 49.0353031453219 | ebond = 6.32710546213361 | eexcv = 0 | estk = -140.253513269182 | ehbond = -56.3923434595213 | exstk = -24.4923489437543 | ecoaxstk = 0 | edh = 4.96964113920498 | epot = -209.841459071119 | etot = -160.806155925797
+253000  ekin = 23.9333176776345 |  erot = 23.520340300892 | edyn = 47.4536579785264 | ebond = 7.37459491793081 | eexcv = 0 | estk = -139.130923598916 | ehbond = -58.1983756087958 | exstk = -22.6545302179353 | ecoaxstk = 0 | edh = 4.95775721382504 | epot = -207.651477293891 | etot = -160.197819315364
+253100  ekin = 22.9900051201919 |  erot = 23.1879022818189 | edyn = 46.1779074020108 | ebond = 6.85841411636368 | eexcv = 0 | estk = -139.669659543759 | ehbond = -56.242853232865 | exstk = -24.9788282374485 | ecoaxstk = 0 | edh = 4.9220809610592 | epot = -209.11084593665 | etot = -162.932938534639
+253200  ekin = 21.4056768786869 |  erot = 22.2895056957041 | edyn = 43.6951825743911 | ebond = 6.54169803717291 | eexcv = 0 | estk = -138.216717829406 | ehbond = -54.5573758482714 | exstk = -25.9867634650529 | ecoaxstk = 0 | edh = 4.83497035325054 | epot = -207.384188752307 | etot = -163.689006177916
+253300  ekin = 20.7919517085654 |  erot = 23.3229290236698 | edyn = 44.1148807322352 | ebond = 6.936953228223 | eexcv = 0 | estk = -137.256690618576 | ehbond = -58.5170314713917 | exstk = -22.8563128037455 | ecoaxstk = 0 | edh = 4.89097421992098 | epot = -206.802107445569 | etot = -162.687226713334
+253400  ekin = 21.4284780469015 |  erot = 24.9575031220375 | edyn = 46.3859811689389 | ebond = 8.81337660592981 | eexcv = 0.00723329799900351 | estk = -138.95175752438 | ehbond = -58.1091539684197 | exstk = -24.3389143565087 | ecoaxstk = 0 | edh = 4.90863842514764 | epot = -207.670577520231 | etot = -161.284596351293
+253500  ekin = 19.4074109683453 |  erot = 21.013632316454 | edyn = 40.4210432847993 | ebond = 8.37120238621959 | eexcv = 0 | estk = -137.169872173388 | ehbond = -54.95139918745 | exstk = -25.0622111406509 | ecoaxstk = 0 | edh = 4.93864896312798 | epot = -203.873631152142 | etot = -163.452587867342
+253600  ekin = 20.8182157861748 |  erot = 21.4315936876362 | edyn = 42.2498094738109 | ebond = 7.34637951601614 | eexcv = 0 | estk = -137.265456386114 | ehbond = -56.9582415567503 | exstk = -23.4534695920209 | ecoaxstk = 0 | edh = 4.96854598728948 | epot = -205.362242031579 | etot = -163.112432557768
+253700  ekin = 22.7295544004919 |  erot = 22.85523204337 | edyn = 45.5847864438619 | ebond = 6.68646224694296 | eexcv = 0 | estk = -140.227057880308 | ehbond = -54.962417730159 | exstk = -24.601348116021 | ecoaxstk = 0 | edh = 5.01416296619335 | epot = -208.090198513352 | etot = -162.50541206949
+253800  ekin = 22.0996212871997 |  erot = 22.8389878205338 | edyn = 44.9386091077335 | ebond = 7.36872882192048 | eexcv = 0 | estk = -139.177749804561 | ehbond = -55.788730906541 | exstk = -24.263844313545 | ecoaxstk = 0 | edh = 5.00756014455188 | epot = -206.854036058174 | etot = -161.915426950441
+253900  ekin = 22.1191854318983 |  erot = 21.3272017466234 | edyn = 43.4463871785218 | ebond = 8.28020206621492 | eexcv = 0 | estk = -137.726435092967 | ehbond = -56.7367397497181 | exstk = -23.77653415725 | ecoaxstk = 0 | edh = 5.06192972249657 | epot = -204.897577211224 | etot = -161.451190032702
+254000  ekin = 21.7041955716013 |  erot = 20.363882197663 | edyn = 42.0680777692643 | ebond = 8.67425471721261 | eexcv = 0 | estk = -139.402882740412 | ehbond = -56.6822950356719 | exstk = -23.719582894802 | ecoaxstk = 0 | edh = 4.99610368182397 | epot = -206.13440227185 | etot = -164.066324502585
+254100  ekin = 22.4541788889018 |  erot = 23.5839209159458 | edyn = 46.0380998048476 | ebond = 5.54754214535197 | eexcv = 0 | estk = -140.156077858425 | ehbond = -56.2652513437578 | exstk = -24.5618899175077 | ecoaxstk = 0 | edh = 4.94603847837361 | epot = -210.489638495965 | etot = -164.451538691117
+254200  ekin = 19.5263090391953 |  erot = 23.1803514871863 | edyn = 42.7066605263816 | ebond = 6.48112193498162 | eexcv = 0 | estk = -136.345906308138 | ehbond = -55.0954373414637 | exstk = -23.8371304008702 | ecoaxstk = 0 | edh = 4.97996993427119 | epot = -203.817382181219 | etot = -161.110721654838
+254300  ekin = 19.1777920676462 |  erot = 21.8423712337021 | edyn = 41.0201633013484 | ebond = 6.85767657907306 | eexcv = 0 | estk = -135.864724646737 | ehbond = -56.2901554841036 | exstk = -24.2659811492075 | ecoaxstk = 0 | edh = 5.08707575605277 | epot = -204.476108944922 | etot = -163.455945643574
+254400  ekin = 21.7515057378436 |  erot = 22.2799731514606 | edyn = 44.0314788893041 | ebond = 7.5947964244051 | eexcv = 0 | estk = -135.422836939651 | ehbond = -58.4181027643858 | exstk = -25.0813546278014 | ecoaxstk = 0 | edh = 5.06662421027762 | epot = -206.260873697155 | etot = -162.229394807851
+254500  ekin = 22.8715397876124 |  erot = 22.995184840994 | edyn = 45.8667246286063 | ebond = 6.61253565376883 | eexcv = 0 | estk = -136.104194896545 | ehbond = -57.4055379110281 | exstk = -23.6525187456589 | ecoaxstk = 0 | edh = 4.97659190257582 | epot = -205.573123996887 | etot = -159.706399368281
+254600  ekin = 24.5837541248716 |  erot = 24.0413045555401 | edyn = 48.6250586804116 | ebond = 6.88996578488768 | eexcv = 0 | estk = -135.605618104479 | ehbond = -55.7602282956318 | exstk = -22.4270938979855 | ecoaxstk = 0 | edh = 4.88853959076147 | epot = -202.014434922447 | etot = -153.389376242036
+254700  ekin = 24.4922040635772 |  erot = 22.06716825848 | edyn = 46.5593723220572 | ebond = 6.75663035323836 | eexcv = 0 | estk = -135.73467703119 | ehbond = -54.6278996998964 | exstk = -22.9711505040244 | ecoaxstk = 0 | edh = 4.80285202853603 | epot = -201.774244853336 | etot = -155.214872531279
+254800  ekin = 19.5495426410683 |  erot = 23.3973976529198 | edyn = 42.946940293988 | ebond = 7.62477638228821 | eexcv = 0 | estk = -132.801510344715 | ehbond = -56.8496542803346 | exstk = -21.9081516239915 | ecoaxstk = 0 | edh = 4.91606223861274 | epot = -199.018477628141 | etot = -156.071537334153
+254900  ekin = 22.2674524251498 |  erot = 23.0937352117706 | edyn = 45.3611876369204 | ebond = 7.09003905481467 | eexcv = 0 | estk = -134.899644038546 | ehbond = -55.1864571177266 | exstk = -23.9429637474069 | ecoaxstk = 0 | edh = 4.94785462675652 | epot = -201.991171222108 | etot = -156.629983585188
+255000  ekin = 23.897683003547 |  erot = 21.1321194402308 | edyn = 45.0298024437778 | ebond = 6.92975808123864 | eexcv = 0 | estk = -135.776629797686 | ehbond = -55.0382738937558 | exstk = -24.475136616758 | ecoaxstk = 0 | edh = 4.92839324505785 | epot = -203.431888981903 | etot = -158.402086538126
+255100  ekin = 23.6919151640453 |  erot = 23.719739249713 | edyn = 47.4116544137582 | ebond = 6.65537933973433 | eexcv = 0 | estk = -136.66426423742 | ehbond = -58.6375242392331 | exstk = -23.7700178055942 | ecoaxstk = 0 | edh = 4.90814032063828 | epot = -207.508286621874 | etot = -160.096632208116
+255200  ekin = 24.5609176847187 |  erot = 24.4531625552634 | edyn = 49.0140802399821 | ebond = 8.21437483785845 | eexcv = 0 | estk = -137.096510850023 | ehbond = -55.4892965981973 | exstk = -24.7127193565853 | ecoaxstk = 0 | edh = 4.85128689637572 | epot = -204.232865070572 | etot = -155.21878483059
+255300  ekin = 22.016366389838 |  erot = 24.9891049274425 | edyn = 47.0054713172804 | ebond = 7.12401287321829 | eexcv = 0 | estk = -138.161991687344 | ehbond = -53.451965728518 | exstk = -24.2275877712647 | ecoaxstk = 0 | edh = 4.88228072364112 | epot = -203.835251590268 | etot = -156.829780272987
+255400  ekin = 21.5350510031091 |  erot = 21.8950685074337 | edyn = 43.4301195105428 | ebond = 8.2307762893014 | eexcv = 0 | estk = -135.618513306036 | ehbond = -56.2161293463329 | exstk = -24.4118684487284 | ecoaxstk = 0 | edh = 4.87701556257175 | epot = -203.138719249224 | etot = -159.708599738682
+255500  ekin = 19.7455975894451 |  erot = 22.6013148267162 | edyn = 42.3469124161613 | ebond = 7.28710854773552 | eexcv = 0 | estk = -138.642588056976 | ehbond = -58.3777288343977 | exstk = -23.1555095688702 | ecoaxstk = 0 | edh = 4.86303012883075 | epot = -208.025687783677 | etot = -165.678775367516
+255600  ekin = 21.6891222707133 |  erot = 22.8354443277576 | edyn = 44.5245665984709 | ebond = 6.31353508396687 | eexcv = 0 | estk = -138.377568606898 | ehbond = -56.7477637230592 | exstk = -24.1897735563916 | ecoaxstk = 0 | edh = 4.85061443084554 | epot = -208.150956371536 | etot = -163.626389773065
+255700  ekin = 19.309835686737 |  erot = 21.916322284513 | edyn = 41.22615797125 | ebond = 6.71533295513914 | eexcv = 0 | estk = -137.663099412244 | ehbond = -55.1160920075339 | exstk = -25.5457406055332 | ecoaxstk = 0 | edh = 4.85078182497605 | epot = -206.758817245196 | etot = -165.532659273946
+255800  ekin = 22.0424844849136 |  erot = 24.1009844723328 | edyn = 46.1434689572464 | ebond = 6.15618058205267 | eexcv = 0 | estk = -139.310112619774 | ehbond = -57.1112776053428 | exstk = -23.7556410202558 | ecoaxstk = 0 | edh = 4.90139549775058 | epot = -209.119455165569 | etot = -162.975986208323
+255900  ekin = 19.8884263239759 |  erot = 21.6956281529758 | edyn = 41.5840544769517 | ebond = 6.27848802874346 | eexcv = 0 | estk = -138.183973292768 | ehbond = -55.3119689706344 | exstk = -24.7770384478837 | ecoaxstk = 0 | edh = 4.91258615990634 | epot = -207.081906522637 | etot = -165.497852045685
+256000  ekin = 23.2671687395808 |  erot = 22.6592803041148 | edyn = 45.9264490436957 | ebond = 6.70936865448103 | eexcv = 0 | estk = -140.808772234 | ehbond = -55.75561706015 | exstk = -24.7243189819081 | ecoaxstk = 0 | edh = 4.87683436579974 | epot = -209.702505255777 | etot = -163.776056212081
+256100  ekin = 21.7929720530118 |  erot = 22.0226005697375 | edyn = 43.8155726227493 | ebond = 5.98880808325801 | eexcv = 0 | estk = -135.399908633 | ehbond = -59.1609228324391 | exstk = -22.90399712902 | ecoaxstk = 0 | edh = 4.8712541008897 | epot = -206.604766410312 | etot = -162.789193787562
+256200  ekin = 19.8233432768997 |  erot = 23.6630272933601 | edyn = 43.4863705702598 | ebond = 8.04558356166029 | eexcv = 0 | estk = -135.571237479855 | ehbond = -57.2470309214743 | exstk = -25.988378253851 | ecoaxstk = 0 | edh = 4.87539290831786 | epot = -205.885670185202 | etot = -162.399299614942
+256300  ekin = 20.9426332777093 |  erot = 20.8866108845712 | edyn = 41.8292441622805 | ebond = 7.06723505944758 | eexcv = 0 | estk = -137.921895364067 | ehbond = -53.4400495387303 | exstk = -25.0610262113734 | ecoaxstk = 0 | edh = 4.92215899000507 | epot = -204.433577064718 | etot = -162.604332902437
+256400  ekin = 21.6266475010683 |  erot = 23.0586097986207 | edyn = 44.6852572996891 | ebond = 5.27314880851148 | eexcv = 0 | estk = -139.143705870341 | ehbond = -53.7074333224713 | exstk = -25.0887941610651 | ecoaxstk = 0 | edh = 4.88795784662758 | epot = -207.778826698738 | etot = -163.093569399049
+256500  ekin = 21.3268286756528 |  erot = 22.5869004987943 | edyn = 43.9137291744471 | ebond = 5.18445957171351 | eexcv = 0 | estk = -137.201942458713 | ehbond = -54.9783334137735 | exstk = -23.8628893536367 | ecoaxstk = 0 | edh = 4.80344667087796 | epot = -206.055258983531 | etot = -162.141529809084
+256600  ekin = 19.7207390278856 |  erot = 24.4131157441153 | edyn = 44.1338547720008 | ebond = 5.63333167727713 | eexcv = 0 | estk = -137.47034051388 | ehbond = -50.7515536475989 | exstk = -25.5129517522121 | ecoaxstk = 0 | edh = 4.81177849356696 | epot = -203.289735742847 | etot = -159.155880970846
+256700  ekin = 21.4510994398981 |  erot = 24.7559291616895 | edyn = 46.2070286015876 | ebond = 7.43941848130711 | eexcv = 0 | estk = -135.749643811526 | ehbond = -57.5967646244668 | exstk = -22.6858859520134 | ecoaxstk = 0 | edh = 4.83843455834957 | epot = -203.754441348349 | etot = -157.547412746762
+256800  ekin = 22.1298711176716 |  erot = 19.0000380624395 | edyn = 41.129909180111 | ebond = 8.06576229346344 | eexcv = 0 | estk = -135.546372760483 | ehbond = -59.079589301295 | exstk = -23.2620177854736 | ecoaxstk = 0 | edh = 4.838047258877 | epot = -204.984170294911 | etot = -163.8542611148
+256900  ekin = 21.9529106576531 |  erot = 18.9396771282179 | edyn = 40.8925877858709 | ebond = 5.46946581727299 | eexcv = 0 | estk = -136.521905716577 | ehbond = -56.8148900835982 | exstk = -25.2871065481994 | ecoaxstk = 0 | edh = 4.8285571611696 | epot = -208.325879369932 | etot = -167.433291584061
+257000  ekin = 20.652815358025 |  erot = 22.4859624428692 | edyn = 43.1387778008943 | ebond = 6.43038862072438 | eexcv = 0 | estk = -138.142228024749 | ehbond = -54.4391132352259 | exstk = -24.7482275011068 | ecoaxstk = 0 | edh = 4.84772230725316 | epot = -206.051457833104 | etot = -162.91268003221
+257100  ekin = 22.5945573010466 |  erot = 21.9691644084994 | edyn = 44.563721709546 | ebond = 8.02051164700693 | eexcv = 0 | estk = -139.062567124319 | ehbond = -57.4073211378576 | exstk = -23.3974857363544 | ecoaxstk = 0 | edh = 4.83412457035626 | epot = -207.012737781168 | etot = -162.449016071622
+257200  ekin = 20.8942092810853 |  erot = 19.2647765161689 | edyn = 40.1589857972542 | ebond = 8.18067687230912 | eexcv = 0 | estk = -138.632877749871 | ehbond = -58.4270936792781 | exstk = -23.6243809369182 | ecoaxstk = 0 | edh = 4.88880326468648 | epot = -207.614872229072 | etot = -167.455886431818
+257300  ekin = 21.893241871177 |  erot = 21.7500443337135 | edyn = 43.6432862048905 | ebond = 5.61690385029509 | eexcv = 0 | estk = -138.06907471194 | ehbond = -57.0044216398219 | exstk = -23.3797676521928 | ecoaxstk = 0 | edh = 4.95947861439004 | epot = -207.876881539269 | etot = -164.233595334379
+257400  ekin = 22.584682586069 |  erot = 22.2147916317916 | edyn = 44.7994742178606 | ebond = 6.14301292923441 | eexcv = 0 | estk = -139.920338902608 | ehbond = -56.7577793434905 | exstk = -23.524439973698 | ecoaxstk = 0 | edh = 4.91925076527192 | epot = -209.14029452529 | etot = -164.340820307429
+257500  ekin = 21.8538664527617 |  erot = 23.6557749420683 | edyn = 45.50964139483 | ebond = 7.07620578766048 | eexcv = 0 | estk = -139.33063849444 | ehbond = -58.7457227408836 | exstk = -23.1978694190331 | ecoaxstk = 0 | edh = 5.01640108829295 | epot = -209.181623778403 | etot = -163.671982383573
+257600  ekin = 23.7216505981641 |  erot = 21.4806028845232 | edyn = 45.2022534826873 | ebond = 6.38614959573703 | eexcv = 0 | estk = -139.192460286144 | ehbond = -53.9484254804737 | exstk = -24.7714199917481 | ecoaxstk = 0 | edh = 4.97818756383429 | epot = -206.547968598794 | etot = -161.345715116107
+257700  ekin = 21.6682821267575 |  erot = 21.0487635294291 | edyn = 42.7170456561866 | ebond = 6.50664205165427 | eexcv = 0 | estk = -138.30512764269 | ehbond = -57.8332582853282 | exstk = -22.8990276578802 | ecoaxstk = 0 | edh = 4.98207839757838 | epot = -207.548693136666 | etot = -164.831647480479
+257800  ekin = 20.5872550334537 |  erot = 24.3395273339076 | edyn = 44.9267823673614 | ebond = 6.80979483137936 | eexcv = 0 | estk = -139.264542232161 | ehbond = -56.3298949464132 | exstk = -25.1523296537396 | ecoaxstk = 0 | edh = 4.98242728759639 | epot = -208.954544713338 | etot = -164.027762345976
+257900  ekin = 21.1987451563301 |  erot = 22.9771315890157 | edyn = 44.1758767453458 | ebond = 6.56328300857981 | eexcv = 0 | estk = -138.875916601049 | ehbond = -56.4794688945523 | exstk = -24.8091334599003 | ecoaxstk = 0 | edh = 4.89944077757135 | epot = -208.70179516935 | etot = -164.525918424005
+258000  ekin = 18.4745472448578 |  erot = 24.3610191278454 | edyn = 42.8355663727032 | ebond = 6.28507427390482 | eexcv = 0 | estk = -137.792143277117 | ehbond = -56.7500083242133 | exstk = -24.1661719290655 | ecoaxstk = 0 | edh = 4.97779708855795 | epot = -207.445452167933 | etot = -164.60988579523
+258100  ekin = 22.4779930736172 |  erot = 22.1696988245429 | edyn = 44.6476918981601 | ebond = 6.88921500439983 | eexcv = 0 | estk = -141.339499382434 | ehbond = -58.6451376977898 | exstk = -24.4237296904836 | ecoaxstk = 0 | edh = 4.8340785365527 | epot = -212.685073229755 | etot = -168.037381331595
+258200  ekin = 22.0976309643131 |  erot = 20.9265383393414 | edyn = 43.0241693036545 | ebond = 6.72543416318228 | eexcv = 0 | estk = -139.58447347149 | ehbond = -57.627732106806 | exstk = -24.4134226042682 | ecoaxstk = 0 | edh = 4.86774999109367 | epot = -210.032444028288 | etot = -167.008274724633
+258300  ekin = 21.8409593203358 |  erot = 21.6311209089479 | edyn = 43.4720802292837 | ebond = 7.25482247758368 | eexcv = 0 | estk = -139.574256597563 | ehbond = -55.3251119976387 | exstk = -23.5945433763785 | ecoaxstk = 0 | edh = 4.86042240223338 | epot = -206.378667091763 | etot = -162.90658686248
+258400  ekin = 21.9801479501292 |  erot = 24.9397040432815 | edyn = 46.9198519934107 | ebond = 7.3683379491623 | eexcv = 0 | estk = -138.652650922222 | ehbond = -57.8556083803887 | exstk = -24.9695249302185 | ecoaxstk = 0 | edh = 4.86558711440005 | epot = -209.243859169267 | etot = -162.324007175856
+258500  ekin = 21.4883261390582 |  erot = 23.7680005251233 | edyn = 45.2563266641815 | ebond = 6.9962878642453 | eexcv = 0 | estk = -134.76092546296 | ehbond = -55.0938597793511 | exstk = -25.2441213690884 | ecoaxstk = 0 | edh = 4.84350930691614 | epot = -203.259109440238 | etot = -158.002782776056
+258600  ekin = 23.9069571766244 |  erot = 23.4262849135376 | edyn = 47.333242090162 | ebond = 5.97670385981354 | eexcv = 0 | estk = -136.920734046371 | ehbond = -53.89644675811 | exstk = -24.9289749692434 | ecoaxstk = 0 | edh = 4.86194063652176 | epot = -204.907511277389 | etot = -157.574269187227
+258700  ekin = 24.2338757198012 |  erot = 22.9490235899525 | edyn = 47.1828993097538 | ebond = 6.48121675144223 | eexcv = 0 | estk = -140.56902956626 | ehbond = -58.2237954674327 | exstk = -23.5313563340043 | ecoaxstk = 0 | edh = 4.86379488193618 | epot = -210.979169734318 | etot = -163.796270424565
+258800  ekin = 24.25734059353 |  erot = 22.0471788089354 | edyn = 46.3045194024653 | ebond = 6.30879840234506 | eexcv = 0 | estk = -136.650122225198 | ehbond = -57.6627711040846 | exstk = -22.7850468962474 | ecoaxstk = 0 | edh = 4.84280693620859 | epot = -205.946334886976 | etot = -159.641815484511
+258900  ekin = 24.762738732052 |  erot = 23.9046764731108 | edyn = 48.6674152051629 | ebond = 7.01496151358533 | eexcv = 0 | estk = -136.835475743717 | ehbond = -56.7993162239911 | exstk = -24.5374017382154 | ecoaxstk = 0 | edh = 4.87413226820498 | epot = -206.283099924133 | etot = -157.61568471897
+259000  ekin = 24.8744060141256 |  erot = 22.8559776679538 | edyn = 47.7303836820794 | ebond = 7.04710049317532 | eexcv = 0 | estk = -137.618469569777 | ehbond = -58.7652734467362 | exstk = -23.9218527304557 | ecoaxstk = 0 | edh = 4.83903371510942 | epot = -208.419461538684 | etot = -160.689077856605
+259100  ekin = 24.4270888197658 |  erot = 22.2174899696144 | edyn = 46.6445787893802 | ebond = 6.55745234456501 | eexcv = 0 | estk = -136.526414267983 | ehbond = -57.7918932751736 | exstk = -23.9636087969807 | ecoaxstk = 0 | edh = 4.83769240769826 | epot = -206.886771587874 | etot = -160.242192798493
+259200  ekin = 27.0881453419083 |  erot = 24.0834938210453 | edyn = 51.1716391629536 | ebond = 8.26382097869227 | eexcv = 0 | estk = -134.431704042923 | ehbond = -58.4024337279876 | exstk = -24.8035540735742 | ecoaxstk = 0 | edh = 4.73462442206336 | epot = -204.639246443729 | etot = -153.467607280775
+259300  ekin = 22.2734867898285 |  erot = 22.925763118722 | edyn = 45.1992499085504 | ebond = 7.27772999487826 | eexcv = 0 | estk = -134.903268053646 | ehbond = -55.4336498665575 | exstk = -26.1390639378859 | ecoaxstk = 0 | edh = 4.77534892360042 | epot = -204.422902939611 | etot = -159.223653031061
+259400  ekin = 23.7255766183226 |  erot = 23.0846839343461 | edyn = 46.8102605526688 | ebond = 6.25751079564552 | eexcv = 0 | estk = -134.320507838867 | ehbond = -56.2464777957025 | exstk = -24.6228415594387 | ecoaxstk = 0 | edh = 4.83559901645378 | epot = -204.096717381909 | etot = -157.28645682924
+259500  ekin = 25.4064562661727 |  erot = 24.7868553279253 | edyn = 50.193311594098 | ebond = 5.86186956604313 | eexcv = 0 | estk = -135.872944501747 | ehbond = -57.0339263865143 | exstk = -26.5851373056771 | ecoaxstk = 0 | edh = 4.77745129583011 | epot = -208.852687332065 | etot = -158.659375737967
+259600  ekin = 23.7242293113766 |  erot = 23.0894072635492 | edyn = 46.8136365749258 | ebond = 6.18596274789904 | eexcv = 0 | estk = -132.178588685491 | ehbond = -58.830686169287 | exstk = -25.1714709138512 | ecoaxstk = 0 | edh = 4.8512715140594 | epot = -205.143511506671 | etot = -158.329874931745
+259700  ekin = 25.4123332996899 |  erot = 22.0668408963017 | edyn = 47.4791741959916 | ebond = 6.25942815937269 | eexcv = 0 | estk = -132.544839477726 | ehbond = -55.5793258922114 | exstk = -25.3349123167169 | ecoaxstk = 0 | edh = 4.78282928248862 | epot = -202.416820244793 | etot = -154.937646048801
+259800  ekin = 25.5735391232567 |  erot = 22.2480580930909 | edyn = 47.8215972163476 | ebond = 5.90479087696316 | eexcv = 0 | estk = -134.42525478544 | ehbond = -55.897816769963 | exstk = -25.5873290101057 | ecoaxstk = 0 | edh = 4.79159785204533 | epot = -205.214011836501 | etot = -157.392414620153
+259900  ekin = 24.7025717553634 |  erot = 21.6724121638995 | edyn = 46.3749839192629 | ebond = 7.03076100809241 | eexcv = 0 | estk = -134.828852336861 | ehbond = -59.9575139193521 | exstk = -26.3481867404254 | ecoaxstk = 0 | edh = 4.73834717453808 | epot = -209.365444814008 | etot = -162.990460894745
+260000  ekin = 22.8757770502096 |  erot = 21.7254502912586 | edyn = 44.6012273414682 | ebond = 6.88263108075453 | eexcv = 0 | estk = -137.680583153537 | ehbond = -54.6026751438654 | exstk = -24.4976312116917 | ecoaxstk = 0 | edh = 4.75338780391231 | epot = -205.144870624427 | etot = -160.543643282959
+260100  ekin = 24.8576681505946 |  erot = 19.1042614119766 | edyn = 43.9619295625712 | ebond = 6.02772185142345 | eexcv = 0 | estk = -132.693825765481 | ehbond = -56.1174748675045 | exstk = -26.0475543721593 | ecoaxstk = 0 | edh = 4.76524384631216 | epot = -204.065889307409 | etot = -160.103959744838
+260200  ekin = 21.5560586854176 |  erot = 21.767247939544 | edyn = 43.3233066249615 | ebond = 7.36273770560929 | eexcv = 0 | estk = -135.300793249515 | ehbond = -59.7391019922036 | exstk = -26.3484727441506 | ecoaxstk = 0 | edh = 4.68023787426011 | epot = -209.345392406 | etot = -166.022085781038
+260300  ekin = 23.6356456644212 |  erot = 21.0220825897285 | edyn = 44.6577282541497 | ebond = 6.80401129312637 | eexcv = 0 | estk = -139.214225536152 | ehbond = -56.0795912544383 | exstk = -24.3154380250041 | ecoaxstk = 0 | edh = 4.72189785463348 | epot = -208.083345667835 | etot = -163.425617413685
+260400  ekin = 24.5963724298514 |  erot = 22.4303746303191 | edyn = 47.0267470601705 | ebond = 6.13678652821014 | eexcv = 0 | estk = -137.254362031491 | ehbond = -57.1822657895416 | exstk = -25.8556485671806 | ecoaxstk = 0 | edh = 4.72947976918446 | epot = -209.426010090818 | etot = -162.399263030648
+260500  ekin = 23.7112828000135 |  erot = 22.0678676472393 | edyn = 45.7791504472528 | ebond = 4.50612070446611 | eexcv = 0.00947278560216964 | estk = -135.354332766196 | ehbond = -56.0204698242666 | exstk = -24.3652479573822 | ecoaxstk = 0 | edh = 4.80019496731745 | epot = -206.424262090459 | etot = -160.645111643206
+260600  ekin = 21.5038961981096 |  erot = 21.7092796925294 | edyn = 43.213175890639 | ebond = 7.45195003996069 | eexcv = 0 | estk = -138.005070486902 | ehbond = -57.2149114310905 | exstk = -24.1843873283528 | ecoaxstk = 0 | edh = 4.77604885421984 | epot = -207.176370352165 | etot = -163.963194461526
+260700  ekin = 21.8518282415822 |  erot = 25.1291780306852 | edyn = 46.9810062722674 | ebond = 5.35557221644926 | eexcv = 0 | estk = -138.188310631295 | ehbond = -58.5034584477952 | exstk = -25.5081428527539 | ecoaxstk = 0 | edh = 4.78412590117256 | epot = -212.060213814222 | etot = -165.079207541955
+260800  ekin = 21.8768258156495 |  erot = 22.9760124114731 | edyn = 44.8528382271226 | ebond = 6.38533889429823 | eexcv = 0 | estk = -139.697763396821 | ehbond = -54.8915528459022 | exstk = -23.9176908940541 | ecoaxstk = 0 | edh = 4.94074517074756 | epot = -207.180923071731 | etot = -162.328084844609
+260900  ekin = 21.0388507858895 |  erot = 22.9663128061646 | edyn = 44.0051635920542 | ebond = 7.8354458470339 | eexcv = 0 | estk = -138.76038430125 | ehbond = -55.4500731343278 | exstk = -24.2957030876199 | ecoaxstk = 0 | edh = 4.92707789328376 | epot = -205.743636782881 | etot = -161.738473190826
+261000  ekin = 22.5418725429485 |  erot = 20.7247191589331 | edyn = 43.2665917018816 | ebond = 6.59552934946589 | eexcv = 0 | estk = -137.336105550623 | ehbond = -54.7176019317742 | exstk = -23.0973010543815 | ecoaxstk = 0 | edh = 5.01817885954109 | epot = -203.537300327772 | etot = -160.27070862589
+261100  ekin = 23.936538399446 |  erot = 21.4323194411291 | edyn = 45.3688578405752 | ebond = 6.59106599425002 | eexcv = 0 | estk = -142.080137938154 | ehbond = -56.5672503080676 | exstk = -25.6375487374645 | ecoaxstk = 0 | edh = 4.98930479485152 | epot = -212.704566194584 | etot = -167.335708354009
+261200  ekin = 23.1026032728021 |  erot = 21.4211596330634 | edyn = 44.5237629058655 | ebond = 6.30977146452456 | eexcv = 0 | estk = -138.251714335519 | ehbond = -58.6183704284717 | exstk = -24.6771616908239 | ecoaxstk = 0 | edh = 4.94066904404646 | epot = -210.296805946243 | etot = -165.773043040378
+261300  ekin = 22.7099815051746 |  erot = 21.4268635468273 | edyn = 44.1368450520019 | ebond = 7.85230458760321 | eexcv = 0 | estk = -139.255520472093 | ehbond = -56.196906227589 | exstk = -22.5800338060693 | ecoaxstk = 0 | edh = 5.02715377905216 | epot = -205.153002139096 | etot = -161.016157087094
+261400  ekin = 22.2813641924337 |  erot = 21.7697704063785 | edyn = 44.0511345988122 | ebond = 6.91039587307576 | eexcv = 0 | estk = -138.966774756515 | ehbond = -58.0865501099754 | exstk = -24.4926268267319 | ecoaxstk = 0 | edh = 4.97671056311617 | epot = -209.658845257031 | etot = -165.607710658219
+261500  ekin = 20.1355063389512 |  erot = 19.3575887225147 | edyn = 39.493095061466 | ebond = 6.83407241065888 | eexcv = 0 | estk = -137.747080417523 | ehbond = -55.8515925379092 | exstk = -22.5362628567134 | ecoaxstk = 0 | edh = 5.0262237110484 | epot = -204.274639690438 | etot = -164.781544628972
+261600  ekin = 21.8009643997129 |  erot = 26.978242148263 | edyn = 48.7792065479759 | ebond = 4.56878878682198 | eexcv = 0 | estk = -138.934330710284 | ehbond = -56.0786463110352 | exstk = -23.6136911365112 | ecoaxstk = 0 | edh = 4.9782644173856 | epot = -209.079614953622 | etot = -160.300408405646
+261700  ekin = 23.2781983936096 |  erot = 21.937104330429 | edyn = 45.2153027240386 | ebond = 8.03613945979448 | eexcv = 0 | estk = -139.26412166785 | ehbond = -55.5372473147293 | exstk = -22.8354737465891 | ecoaxstk = 0 | edh = 5.09678585821452 | epot = -204.503917411159 | etot = -159.288614687121
+261800  ekin = 23.843433789818 |  erot = 23.5854927226445 | edyn = 47.4289265124625 | ebond = 7.64846470498956 | eexcv = 0 | estk = -137.404736884478 | ehbond = -57.014898229615 | exstk = -24.1473802965436 | ecoaxstk = 0 | edh = 5.01875286805105 | epot = -205.899797837596 | etot = -158.470871325134
+261900  ekin = 23.9538025510724 |  erot = 22.9358548647665 | edyn = 46.8896574158389 | ebond = 5.72997404424961 | eexcv = 0 | estk = -137.408356097535 | ehbond = -56.1623087598045 | exstk = -24.735677579955 | ecoaxstk = 0 | edh = 4.92968963715299 | epot = -207.646678755892 | etot = -160.757021340053
+262000  ekin = 21.7793607662959 |  erot = 20.108219216493 | edyn = 41.8875799827889 | ebond = 7.15559382409207 | eexcv = 0 | estk = -139.088822017837 | ehbond = -55.9083154485342 | exstk = -23.6993401261153 | ecoaxstk = 0 | edh = 4.94168835158589 | epot = -206.599195416808 | etot = -164.711615434019
+262100  ekin = 20.3131185764854 |  erot = 19.3575964523415 | edyn = 39.6707150288269 | ebond = 6.89053992600868 | eexcv = 0 | estk = -140.757494007343 | ehbond = -55.1372265126219 | exstk = -23.8994796846873 | ecoaxstk = 0 | edh = 4.9111211503744 | epot = -207.99253912827 | etot = -168.321824099443
+262200  ekin = 19.7602390050175 |  erot = 22.4388056622064 | edyn = 42.1990446672239 | ebond = 5.36600557925157 | eexcv = 0 | estk = -136.681461007604 | ehbond = -55.9697501933454 | exstk = -24.9060300250177 | ecoaxstk = 0 | edh = 4.93427621562352 | epot = -207.256959431092 | etot = -165.057914763869
+262300  ekin = 21.3473591925157 |  erot = 24.3351219788757 | edyn = 45.6824811713914 | ebond = 6.43427523581558 | eexcv = 0 | estk = -139.592235784763 | ehbond = -56.3180502787007 | exstk = -24.2832371577112 | ecoaxstk = 0 | edh = 4.96018361038758 | epot = -208.799064374972 | etot = -163.116583203581
+262400  ekin = 19.8139296088604 |  erot = 22.9333969896555 | edyn = 42.7473265985159 | ebond = 6.55896103823676 | eexcv = 0.0110295765184723 | estk = -140.495912473717 | ehbond = -54.3151395072124 | exstk = -24.4913158385311 | ecoaxstk = 0 | edh = 4.95807468863627 | epot = -207.774302516069 | etot = -165.026975917553
+262500  ekin = 20.3930993592235 |  erot = 22.27203266419 | edyn = 42.6651320234135 | ebond = 6.86395994397846 | eexcv = 0 | estk = -139.241721080117 | ehbond = -55.2895047375794 | exstk = -25.2523410503739 | ecoaxstk = 0 | edh = 4.88358646666698 | epot = -208.036020457425 | etot = -165.370888434011
+262600  ekin = 21.8937913591949 |  erot = 24.3500215619353 | edyn = 46.2438129211302 | ebond = 6.01073752231107 | eexcv = 0 | estk = -137.683933242502 | ehbond = -57.1385074000212 | exstk = -23.8277398825175 | ecoaxstk = 0 | edh = 4.90503034405344 | epot = -207.734412658676 | etot = -161.490599737546
+262700  ekin = 20.7580606325396 |  erot = 23.0298577712149 | edyn = 43.7879184037545 | ebond = 6.1111378795509 | eexcv = 0 | estk = -138.166536031107 | ehbond = -55.9470067838499 | exstk = -24.8916520377708 | ecoaxstk = 0 | edh = 4.8268888312455 | epot = -208.067168141931 | etot = -164.279249738177
+262800  ekin = 22.4765396784424 |  erot = 24.8802288201748 | edyn = 47.3567684986172 | ebond = 6.4407579347092 | eexcv = 0 | estk = -142.934455135925 | ehbond = -56.9665781353221 | exstk = -24.216625604173 | ecoaxstk = 0 | edh = 4.80565434759405 | epot = -212.871246593117 | etot = -165.5144780945
+262900  ekin = 19.7653456473439 |  erot = 21.9548273444108 | edyn = 41.7201729917547 | ebond = 6.86846524866866 | eexcv = 0 | estk = -139.50718304729 | ehbond = -54.9404198157333 | exstk = -24.9513162823646 | ecoaxstk = 0 | edh = 4.83856415493099 | epot = -207.691889741788 | etot = -165.971716750033
+263000  ekin = 20.9842790641306 |  erot = 22.1606852586687 | edyn = 43.1449643227993 | ebond = 8.12945381361994 | eexcv = 0 | estk = -141.435269690629 | ehbond = -55.6382601513359 | exstk = -26.0454355843414 | ecoaxstk = 0 | edh = 4.80177116037141 | epot = -210.187740452315 | etot = -167.042776129516
+263100  ekin = 20.8064990561371 |  erot = 23.3393126505661 | edyn = 44.1458117067032 | ebond = 5.11292609151777 | eexcv = 0 | estk = -138.497118294518 | ehbond = -56.7436762452695 | exstk = -24.0786704599851 | ecoaxstk = 0 | edh = 4.82615421977206 | epot = -209.380384688483 | etot = -165.23457298178
+263200  ekin = 24.6814273926436 |  erot = 19.9681659524177 | edyn = 44.6495933450613 | ebond = 7.20092645803519 | eexcv = 0 | estk = -137.651026750295 | ehbond = -56.8487481956099 | exstk = -24.5271862027596 | ecoaxstk = 0 | edh = 4.74860914531348 | epot = -207.077425545316 | etot = -162.427832200255
+263300  ekin = 24.9370309954591 |  erot = 22.4202831692054 | edyn = 47.3573141646645 | ebond = 5.2343712187938 | eexcv = 7.55563392575484e-05 | estk = -134.941114232619 | ehbond = -59.1685045678177 | exstk = -24.0769026404677 | ecoaxstk = 0 | edh = 4.76643173043859 | epot = -208.185642935333 | etot = -160.828328770668
+263400  ekin = 22.5317893909261 |  erot = 23.2836216282062 | edyn = 45.8154110191323 | ebond = 6.91404494566869 | eexcv = 0 | estk = -137.090227746262 | ehbond = -54.7937067429557 | exstk = -25.0692424143822 | ecoaxstk = 0 | edh = 4.76321610637356 | epot = -205.275915851558 | etot = -159.460504832426
+263500  ekin = 23.0076497202317 |  erot = 23.4401331777927 | edyn = 46.4477828980244 | ebond = 8.04395371536825 | eexcv = 0 | estk = -140.143486978994 | ehbond = -54.9068289557723 | exstk = -24.9550978652534 | ecoaxstk = 0 | edh = 4.78837683234898 | epot = -207.173083252303 | etot = -160.725300354278
+263600  ekin = 24.3251162688377 |  erot = 23.2761380450332 | edyn = 47.6012543138708 | ebond = 6.6899296283487 | eexcv = 0.0426247704397436 | estk = -140.916665138284 | ehbond = -55.9782680996086 | exstk = -25.2125781633171 | ecoaxstk = 0 | edh = 4.80638125846226 | epot = -210.568575743959 | etot = -162.967321430088
+263700  ekin = 20.0964294833447 |  erot = 20.5192679898311 | edyn = 40.6156974731757 | ebond = 6.11759551863044 | eexcv = 0 | estk = -138.74892204168 | ehbond = -56.9966631179374 | exstk = -24.1039958908516 | ecoaxstk = 0 | edh = 4.83873658530479 | epot = -208.893248946534 | etot = -168.277551473358
+263800  ekin = 20.5223674942595 |  erot = 23.868582742274 | edyn = 44.3909502365335 | ebond = 5.74893108296281 | eexcv = 0 | estk = -141.497081328226 | ehbond = -57.8226813350405 | exstk = -24.5931217220294 | ecoaxstk = 0 | edh = 4.79145865445539 | epot = -213.372494647878 | etot = -168.981544411344
+263900  ekin = 19.9368362968797 |  erot = 23.7788607559974 | edyn = 43.7156970528771 | ebond = 7.43163483992754 | eexcv = 0 | estk = -137.63425499553 | ehbond = -59.4700184781669 | exstk = -24.2833204440993 | ecoaxstk = 0 | edh = 4.74672847044922 | epot = -209.20923060742 | etot = -165.493533554543
+264000  ekin = 22.515753556659 |  erot = 21.5417436589821 | edyn = 44.0574972156411 | ebond = 6.90664266530742 | eexcv = 0 | estk = -138.299995262215 | ehbond = -59.6218963159787 | exstk = -25.8850771534035 | ecoaxstk = 0 | edh = 4.78994322828477 | epot = -212.110382838005 | etot = -168.052885622364
+264100  ekin = 22.5757426786864 |  erot = 20.9928886146403 | edyn = 43.5686312933266 | ebond = 9.26109001014927 | eexcv = 0 | estk = -141.380343277849 | ehbond = -57.6877169729309 | exstk = -24.5581499864775 | ecoaxstk = 0 | edh = 4.83055133341084 | epot = -209.534568893697 | etot = -165.96593760037
+264200  ekin = 23.9267725447136 |  erot = 23.5335159663715 | edyn = 47.4602885110852 | ebond = 8.37161390809989 | eexcv = 0 | estk = -140.355114533118 | ehbond = -57.7840817234836 | exstk = -23.7993371327329 | ecoaxstk = 0 | edh = 4.80084113203567 | epot = -208.766078349199 | etot = -161.305789838114
+264300  ekin = 20.8854678734942 |  erot = 22.4060759925586 | edyn = 43.2915438660528 | ebond = 5.65096359774226 | eexcv = 0 | estk = -139.984933349795 | ehbond = -55.759255480305 | exstk = -24.7927336303607 | ecoaxstk = 0 | edh = 4.81052899021518 | epot = -210.075429872503 | etot = -166.78388600645
+264400  ekin = 22.8803596787346 |  erot = 22.2804449555202 | edyn = 45.1608046342548 | ebond = 5.98435154838908 | eexcv = 0 | estk = -137.646134111095 | ehbond = -57.2484777261819 | exstk = -24.3030641105478 | ecoaxstk = 0 | edh = 4.78945280644802 | epot = -208.423871592987 | etot = -163.263066958732
+264500  ekin = 20.7925678914738 |  erot = 19.9135986061016 | edyn = 40.7061664975753 | ebond = 8.54157878847519 | eexcv = 0 | estk = -140.288886842824 | ehbond = -58.7513423625633 | exstk = -21.8898928747294 | ecoaxstk = 0 | edh = 4.78010173132428 | epot = -207.608441560317 | etot = -166.902275062742
+264600  ekin = 23.1243557883927 |  erot = 19.7791438875044 | edyn = 42.9034996758971 | ebond = 7.29886475551995 | eexcv = 0 | estk = -140.293747328829 | ehbond = -55.5353581516564 | exstk = -25.4066798926551 | ecoaxstk = 0 | edh = 4.82742433578572 | epot = -209.109496281835 | etot = -166.205996605938
+264700  ekin = 22.2215011119097 |  erot = 23.1761285698847 | edyn = 45.3976296817943 | ebond = 8.93710140871317 | eexcv = 0 | estk = -139.601963728645 | ehbond = -54.5922303611078 | exstk = -24.5941346524101 | ecoaxstk = 0 | edh = 4.82548308400678 | epot = -205.025744249443 | etot = -159.628114567649
+264800  ekin = 21.6370858895561 |  erot = 22.5092490702194 | edyn = 44.1463349597755 | ebond = 7.01673615310134 | eexcv = 0 | estk = -139.926355003702 | ehbond = -56.693312294428 | exstk = -22.3282566337218 | ecoaxstk = 0 | edh = 4.83086712980017 | epot = -207.10032064895 | etot = -162.953985689175
+264900  ekin = 21.9491419498426 |  erot = 21.0208514505446 | edyn = 42.9699934003872 | ebond = 7.18657117239714 | eexcv = 0 | estk = -138.937594723595 | ehbond = -55.118030128737 | exstk = -23.684125260294 | ecoaxstk = 0 | edh = 4.81231023299595 | epot = -205.740868707233 | etot = -162.770875306846
+265000  ekin = 21.6231287244647 |  erot = 21.5126131074865 | edyn = 43.1357418319512 | ebond = 5.60943271174341 | eexcv = 0 | estk = -138.003925768423 | ehbond = -56.458643247233 | exstk = -24.2347868923087 | ecoaxstk = 0 | edh = 4.83141031882857 | epot = -208.256512877393 | etot = -165.120771045441
+265100  ekin = 20.8248147229661 |  erot = 21.0106209920792 | edyn = 41.8354357150453 | ebond = 6.63783914623638 | eexcv = 0 | estk = -139.239310424911 | ehbond = -58.3559721871882 | exstk = -24.9292346248656 | ecoaxstk = 0 | edh = 4.86743527151676 | epot = -211.019242819211 | etot = -169.183807104166
+265200  ekin = 21.2930627388119 |  erot = 20.9648253699215 | edyn = 42.2578881087334 | ebond = 6.34003187045909 | eexcv = 0 | estk = -137.688316793782 | ehbond = -55.8705927168065 | exstk = -25.5422800603507 | ecoaxstk = 0 | edh = 4.86371017800472 | epot = -207.897447522476 | etot = -165.639559413742
+265300  ekin = 20.2167498728082 |  erot = 21.8191173932705 | edyn = 42.0358672660788 | ebond = 6.02569105167583 | eexcv = 0 | estk = -143.322195393426 | ehbond = -56.3567464620681 | exstk = -23.5066571917093 | ecoaxstk = 0 | edh = 4.92424193195455 | epot = -212.235666063573 | etot = -170.199798797495
+265400  ekin = 20.6101339282661 |  erot = 20.3853230705019 | edyn = 40.995456998768 | ebond = 7.76617916397008 | eexcv = 0 | estk = -138.109553939408 | ehbond = -57.9540196414384 | exstk = -24.5711789975436 | ecoaxstk = 0 | edh = 4.87459962696503 | epot = -207.993973787455 | etot = -166.998516788687
+265500  ekin = 22.7257868580418 |  erot = 21.7113416728768 | edyn = 44.4371285309186 | ebond = 5.69361257346121 | eexcv = 0 | estk = -140.00165503883 | ehbond = -58.2218112682487 | exstk = -23.9249485575305 | ecoaxstk = 0 | edh = 4.81255756138714 | epot = -211.642244729761 | etot = -167.205116198842
+265600  ekin = 21.0719945770361 |  erot = 20.2854983400074 | edyn = 41.3574929170435 | ebond = 6.32859815550108 | eexcv = 0 | estk = -139.737364177928 | ehbond = -57.3491896160628 | exstk = -23.7685323138364 | ecoaxstk = 0 | edh = 4.75483860759654 | epot = -209.77164934473 | etot = -168.414156427686
+265700  ekin = 18.5480537455476 |  erot = 22.6478000682056 | edyn = 41.1958538137532 | ebond = 5.97017075305812 | eexcv = 0 | estk = -138.573961572336 | ehbond = -58.5853821795364 | exstk = -23.9625929974714 | ecoaxstk = 0 | edh = 4.79979150064913 | epot = -210.351974495637 | etot = -169.156120681883
+265800  ekin = 21.2392428423963 |  erot = 19.3882362281933 | edyn = 40.6274790705897 | ebond = 8.4675936467393 | eexcv = 0 | estk = -140.340411308548 | ehbond = -58.6308070382635 | exstk = -23.4533340850645 | ecoaxstk = 0 | edh = 4.82965649449934 | epot = -209.127302290637 | etot = -168.499823220047
+265900  ekin = 19.9361310590247 |  erot = 21.1909012393537 | edyn = 41.1270322983783 | ebond = 6.88091968197143 | eexcv = 0 | estk = -137.19924917861 | ehbond = -57.5885254481149 | exstk = -23.1312076528423 | ecoaxstk = 0 | edh = 4.80517980837626 | epot = -206.23288278922 | etot = -165.105850490842
+266000  ekin = 18.8677274617991 |  erot = 23.9334989895142 | edyn = 42.8012264513133 | ebond = 6.37964116101735 | eexcv = 0 | estk = -140.117226259216 | ehbond = -53.6982995595261 | exstk = -23.4541610171571 | ecoaxstk = 0 | edh = 4.75940473506966 | epot = -206.130640939812 | etot = -163.329414488499
+266100  ekin = 20.5304894238088 |  erot = 20.7161409128934 | edyn = 41.2466303367022 | ebond = 6.97729734251953 | eexcv = 0 | estk = -137.747651356274 | ehbond = -58.1244665444929 | exstk = -24.8495284506135 | ecoaxstk = 0 | edh = 4.77364734428415 | epot = -208.970701664576 | etot = -167.724071327874
+266200  ekin = 21.8110053169169 |  erot = 22.7304882134816 | edyn = 44.5414935303985 | ebond = 6.79145693335013 | eexcv = 0 | estk = -139.767527915 | ehbond = -58.3581261749959 | exstk = -24.6111390619644 | ecoaxstk = 0 | edh = 4.83805878733007 | epot = -211.10727743128 | etot = -166.565783900882
+266300  ekin = 22.113449268068 |  erot = 20.2485374289932 | edyn = 42.3619866970611 | ebond = 6.24855108153921 | eexcv = 0 | estk = -139.590771386884 | ehbond = -55.0302031874779 | exstk = -26.6473913101736 | ecoaxstk = 0 | edh = 4.8006944936293 | epot = -210.219120309367 | etot = -167.857133612306
+266400  ekin = 23.6428540747854 |  erot = 20.2819255470786 | edyn = 43.924779621864 | ebond = 6.64489262609307 | eexcv = 0 | estk = -140.603104073367 | ehbond = -57.3259876693474 | exstk = -25.4601521722682 | ecoaxstk = 0 | edh = 4.8156249362701 | epot = -211.92872635262 | etot = -168.003946730756
+266500  ekin = 22.9258863141636 |  erot = 21.3051724944646 | edyn = 44.2310588086283 | ebond = 6.18714800662546 | eexcv = 0 | estk = -140.216333858871 | ehbond = -58.3975351339162 | exstk = -25.0304580450677 | ecoaxstk = 0 | edh = 4.76378249550311 | epot = -212.693396535726 | etot = -168.462337727098
+266600  ekin = 24.7960499887329 |  erot = 22.3972317390302 | edyn = 47.1932817277631 | ebond = 6.0214111054943 | eexcv = 0.0387530469583669 | estk = -139.662864409309 | ehbond = -58.3557932232159 | exstk = -24.7895754272386 | ecoaxstk = 0 | edh = 4.70962898707719 | epot = -212.038439920234 | etot = -164.845158192471
+266700  ekin = 22.8238029386142 |  erot = 25.8317666353654 | edyn = 48.6555695739796 | ebond = 5.78819851830346 | eexcv = 0 | estk = -137.64237516962 | ehbond = -54.1630098477734 | exstk = -24.3856913004377 | ecoaxstk = 0 | edh = 4.69833095195677 | epot = -205.704546847571 | etot = -157.048977273591
+266800  ekin = 25.8668689065502 |  erot = 20.7432122282172 | edyn = 46.6100811347674 | ebond = 6.92882913022333 | eexcv = 0 | estk = -138.794617897945 | ehbond = -59.1813483874489 | exstk = -24.4449739109328 | ecoaxstk = 0 | edh = 4.72818012115531 | epot = -210.763930944948 | etot = -164.153849810181
+266900  ekin = 21.3017536018881 |  erot = 24.266056316197 | edyn = 45.567809918085 | ebond = 6.96983952816047 | eexcv = 0 | estk = -135.778767730923 | ehbond = -57.0966519840087 | exstk = -24.4634635958058 | ecoaxstk = 0 | edh = 4.68294444023466 | epot = -205.686099342342 | etot = -160.118289424257
+267000  ekin = 20.1768316089132 |  erot = 22.895994135321 | edyn = 43.0728257442343 | ebond = 7.14900883513748 | eexcv = 0 | estk = -135.005608864266 | ehbond = -55.9414353476382 | exstk = -23.945928929195 | ecoaxstk = 0 | edh = 4.70399547584657 | epot = -203.039968830115 | etot = -159.967143085881
+267100  ekin = 23.0843912218382 |  erot = 23.1926613568957 | edyn = 46.2770525787339 | ebond = 6.83662999290086 | eexcv = 0 | estk = -139.616770610457 | ehbond = -54.8054745431335 | exstk = -24.385562610632 | ecoaxstk = 0 | edh = 4.81565680922542 | epot = -207.155520962096 | etot = -160.878468383362
+267200  ekin = 23.4291496574816 |  erot = 24.5197985702086 | edyn = 47.9489482276902 | ebond = 8.05354920919295 | eexcv = 0 | estk = -138.231527198825 | ehbond = -55.2020082274413 | exstk = -24.4060305519608 | ecoaxstk = 0 | edh = 4.80773100910256 | epot = -204.978285759931 | etot = -157.029337532241
+267300  ekin = 21.3575079809205 |  erot = 22.2390941917519 | edyn = 43.5966021726724 | ebond = 6.47923925318694 | eexcv = 0 | estk = -138.63345005564 | ehbond = -52.2485306192713 | exstk = -25.7613692442556 | ecoaxstk = 0 | edh = 4.81586853481001 | epot = -205.34824213117 | etot = -161.751639958497
+267400  ekin = 23.5277174126882 |  erot = 22.6569843659305 | edyn = 46.1847017786186 | ebond = 7.91605037084385 | eexcv = 0 | estk = -137.597340769148 | ehbond = -57.3512259978467 | exstk = -23.5905003575168 | ecoaxstk = 0 | edh = 4.81823211133136 | epot = -205.804784642336 | etot = -159.620082863718
+267500  ekin = 23.4806421087548 |  erot = 22.8896292228547 | edyn = 46.3702713316096 | ebond = 8.43434099073605 | eexcv = 0 | estk = -138.031934665871 | ehbond = -57.0298950099488 | exstk = -25.1895288739909 | ecoaxstk = 0 | edh = 4.82060373526584 | epot = -206.996413823809 | etot = -160.626142492199
+267600  ekin = 23.0563304518758 |  erot = 24.0735661883041 | edyn = 47.1298966401799 | ebond = 7.33068845151956 | eexcv = 0 | estk = -138.157002025438 | ehbond = -57.410864016644 | exstk = -25.1533457618071 | ecoaxstk = 0 | edh = 4.78920888789519 | epot = -208.601314464474 | etot = -161.471417824294
+267700  ekin = 22.3277617255491 |  erot = 21.3458399771301 | edyn = 43.6736017026791 | ebond = 6.22367980611031 | eexcv = 0 | estk = -139.055975290826 | ehbond = -54.0917833443052 | exstk = -23.0404199088199 | ecoaxstk = 0 | edh = 4.85828931501652 | epot = -205.106209422824 | etot = -161.432607720145
+267800  ekin = 24.5811485399959 |  erot = 23.0322079070343 | edyn = 47.6133564470301 | ebond = 7.53854333742365 | eexcv = 0 | estk = -139.591182942834 | ehbond = -52.2222282226419 | exstk = -25.0653541732981 | ecoaxstk = 0 | edh = 4.89525221378188 | epot = -204.444969787568 | etot = -156.831613340538
+267900  ekin = 22.4917951417379 |  erot = 22.4612245124343 | edyn = 44.9530196541722 | ebond = 7.89233832314305 | eexcv = 0.162514988167986 | estk = -139.4469315202 | ehbond = -50.7072197885747 | exstk = -24.1465846287863 | ecoaxstk = 0 | edh = 4.90340362267749 | epot = -201.342479003572 | etot = -156.3894593494
+268000  ekin = 22.1013069581447 |  erot = 22.1274319317662 | edyn = 44.2287388899109 | ebond = 7.17337224706519 | eexcv = 0.0296669413144825 | estk = -137.949463956692 | ehbond = -53.6425355549552 | exstk = -26.0168326648527 | ecoaxstk = 0 | edh = 4.88280127155442 | epot = -205.522991716565 | etot = -161.294252826655
+268100  ekin = 21.5409873611832 |  erot = 22.4816811728479 | edyn = 44.0226685340311 | ebond = 7.00950629530588 | eexcv = 0 | estk = -139.841304087883 | ehbond = -53.3689430558672 | exstk = -23.1162320989301 | ecoaxstk = 0 | edh = 4.9338309966868 | epot = -204.383141950687 | etot = -160.360473416656
+268200  ekin = 20.8171205060158 |  erot = 21.2307269806266 | edyn = 42.0478474866424 | ebond = 6.28282452200288 | eexcv = 0 | estk = -140.546519831279 | ehbond = -55.2643628027914 | exstk = -22.7847866440169 | ecoaxstk = 0 | edh = 4.93488705347966 | epot = -207.377957702605 | etot = -165.330110215962
+268300  ekin = 18.7931158922986 |  erot = 22.6398502996855 | edyn = 41.432966191984 | ebond = 6.31578852601139 | eexcv = 0 | estk = -133.853830557744 | ehbond = -54.4422361880292 | exstk = -25.6802678046106 | ecoaxstk = 0 | edh = 4.83743254845092 | epot = -202.823113475922 | etot = -161.390147283938
+268400  ekin = 23.4263355265139 |  erot = 21.5823056770065 | edyn = 45.0086412035203 | ebond = 7.70343619950977 | eexcv = 0 | estk = -140.533233215173 | ehbond = -52.8271348811839 | exstk = -24.0588840892059 | ecoaxstk = 0 | edh = 4.92614912230764 | epot = -204.789666863745 | etot = -159.781025660225
+268500  ekin = 24.1669717731664 |  erot = 22.0822911964493 | edyn = 46.2492629696158 | ebond = 6.26926602968389 | eexcv = 0 | estk = -138.83517543305 | ehbond = -57.0890508593717 | exstk = -22.6723098391705 | ecoaxstk = 0 | edh = 4.88777452821163 | epot = -207.439495573697 | etot = -161.190232604081
+268600  ekin = 20.6521505088602 |  erot = 22.4863099958511 | edyn = 43.1384605047113 | ebond = 6.21678052358963 | eexcv = 0 | estk = -141.270590357226 | ehbond = -52.4157351286925 | exstk = -24.1522270227012 | ecoaxstk = 0 | edh = 4.91323396186844 | epot = -206.708538023162 | etot = -163.570077518451
+268700  ekin = 24.090056734886 |  erot = 24.5307667355094 | edyn = 48.6208234703954 | ebond = 8.31483687116447 | eexcv = 0 | estk = -137.463006539267 | ehbond = -56.583053289789 | exstk = -25.2287230031728 | ecoaxstk = 0 | edh = 4.87699425865737 | epot = -206.082951702407 | etot = -157.462128232012
+268800  ekin = 19.369487774031 |  erot = 23.2204418966522 | edyn = 42.5899296706832 | ebond = 6.31257911192091 | eexcv = 0 | estk = -140.332731068745 | ehbond = -54.7931247152328 | exstk = -22.2890114943818 | ecoaxstk = 0 | edh = 5.0228581344588 | epot = -206.07943003198 | etot = -163.489500361297
+268900  ekin = 19.60698135001 |  erot = 22.6006944943242 | edyn = 42.2076758443342 | ebond = 6.90220585548756 | eexcv = 0 | estk = -138.628008955071 | ehbond = -51.5503593676387 | exstk = -24.1891052009481 | ecoaxstk = 0 | edh = 4.98522610275871 | epot = -202.480041565411 | etot = -160.272365721077
+269000  ekin = 25.382622435086 |  erot = 25.5993134195082 | edyn = 50.9819358545942 | ebond = 7.30804615458661 | eexcv = 0 | estk = -141.652736985199 | ehbond = -54.2500067254407 | exstk = -23.6141034454842 | ecoaxstk = 0 | edh = 5.0043069252423 | epot = -207.204494076295 | etot = -156.2225582217
+269100  ekin = 20.1045415488567 |  erot = 21.0271286186571 | edyn = 41.1316701675137 | ebond = 6.4739594356546 | eexcv = 0 | estk = -137.391869113812 | ehbond = -56.3618844466002 | exstk = -22.6775692474827 | ecoaxstk = 0 | edh = 4.99592413038024 | epot = -204.96143924186 | etot = -163.829769074346
+269200  ekin = 23.5055945346289 |  erot = 20.2913662620311 | edyn = 43.79696079666 | ebond = 5.95577407486803 | eexcv = 0 | estk = -135.327271100745 | ehbond = -53.2744775475036 | exstk = -24.2718310148112 | ecoaxstk = 0 | edh = 4.90559259118315 | epot = -202.012212997009 | etot = -158.215252200349
+269300  ekin = 21.3837128532698 |  erot = 22.9171814045033 | edyn = 44.3008942577731 | ebond = 6.53294939881825 | eexcv = 0 | estk = -139.068114132805 | ehbond = -53.0666094869692 | exstk = -23.4159228460324 | ecoaxstk = 0 | edh = 4.93470982239793 | epot = -204.082987244591 | etot = -159.782092986818
+269400  ekin = 20.8645579523145 |  erot = 21.0625856852115 | edyn = 41.927143637526 | ebond = 6.80952778820774 | eexcv = 0 | estk = -138.869954598161 | ehbond = -55.7789146944542 | exstk = -25.1168538495707 | ecoaxstk = 0 | edh = 4.82218419422325 | epot = -208.134011159755 | etot = -166.206867522229
+269500  ekin = 20.7488048658416 |  erot = 21.7631184503332 | edyn = 42.5119233161748 | ebond = 6.45128272688514 | eexcv = 0 | estk = -137.760476677141 | ehbond = -57.6374216548358 | exstk = -23.9792097159898 | ecoaxstk = 0 | edh = 4.85770519607409 | epot = -208.068120125007 | etot = -165.556196808833
+269600  ekin = 21.8785414080561 |  erot = 21.2594369531231 | edyn = 43.1379783611792 | ebond = 6.42306206557193 | eexcv = 0 | estk = -141.617923227705 | ehbond = -54.7630532697969 | exstk = -24.286548745378 | ecoaxstk = 0 | edh = 4.89170072771566 | epot = -209.352762449592 | etot = -166.214784088413
+269700  ekin = 20.1795477378593 |  erot = 21.4825079968308 | edyn = 41.66205573469 | ebond = 6.26818828575387 | eexcv = 0 | estk = -138.730704401508 | ehbond = -56.6201814681601 | exstk = -22.8165614174226 | ecoaxstk = 0 | edh = 4.86203675436808 | epot = -207.037222246968 | etot = -165.375166512278
+269800  ekin = 21.3832625926323 |  erot = 23.0471991271552 | edyn = 44.4304617197875 | ebond = 6.11076519721079 | eexcv = 0 | estk = -140.772070350344 | ehbond = -57.3804232788586 | exstk = -24.0710962384165 | ecoaxstk = 0 | edh = 4.83298756514636 | epot = -211.279837105262 | etot = -166.849375385475
+269900  ekin = 20.2091477504051 |  erot = 20.1857857543673 | edyn = 40.3949335047724 | ebond = 8.0944200545478 | eexcv = 0 | estk = -141.940079104207 | ehbond = -53.8070613468469 | exstk = -25.0456440003916 | ecoaxstk = 0 | edh = 4.8353631356401 | epot = -207.863001261258 | etot = -167.468067756485
+270000  ekin = 21.9001484587757 |  erot = 22.9844090253965 | edyn = 44.8845574841723 | ebond = 5.83185071841005 | eexcv = 0 | estk = -140.877032331092 | ehbond = -56.8968418136818 | exstk = -23.7257683117512 | ecoaxstk = 0 | edh = 4.84515432371293 | epot = -210.822637414402 | etot = -165.93807993023
+270100  ekin = 23.8497923364067 |  erot = 21.6764158458294 | edyn = 45.5262081822361 | ebond = 7.37875657593718 | eexcv = 0 | estk = -141.129027713134 | ehbond = -57.8531750593916 | exstk = -24.5582729589965 | ecoaxstk = 0 | edh = 4.79699186878751 | epot = -211.364727286798 | etot = -165.838519104561
+270200  ekin = 20.343856183174 |  erot = 23.2654514371019 | edyn = 43.6093076202759 | ebond = 6.22879726825975 | eexcv = 0 | estk = -135.498781841866 | ehbond = -56.9777959751849 | exstk = -25.503992423321 | ecoaxstk = 0 | edh = 4.80020224120527 | epot = -206.951570730907 | etot = -163.342263110631
+270300  ekin = 22.8852442914047 |  erot = 24.7647119047141 | edyn = 47.6499561961188 | ebond = 7.16007921598418 | eexcv = 0 | estk = -140.460352395542 | ehbond = -55.0209849867773 | exstk = -23.8607409278636 | ecoaxstk = 0 | edh = 4.79602562068114 | epot = -207.385973473517 | etot = -159.736017277398
+270400  ekin = 21.6981275991203 |  erot = 20.698287346115 | edyn = 42.3964149452353 | ebond = 6.70304791521238 | eexcv = 0 | estk = -136.9766493962 | ehbond = -55.151812208894 | exstk = -24.3412851195027 | ecoaxstk = 0 | edh = 4.79182933129999 | epot = -204.974869478084 | etot = -162.578454532849
+270500  ekin = 21.1945092306026 |  erot = 19.3672626351244 | edyn = 40.561771865727 | ebond = 6.87810911455791 | eexcv = 0 | estk = -139.685535114127 | ehbond = -56.3827942196667 | exstk = -25.6724788341245 | ecoaxstk = 0 | edh = 4.83210740920956 | epot = -210.030591644151 | etot = -169.468819778424
+270600  ekin = 21.568328785833 |  erot = 22.2187323643995 | edyn = 43.7870611502325 | ebond = 7.87998301915657 | eexcv = 0.00518625337216361 | estk = -140.257310258068 | ehbond = -58.4938938026103 | exstk = -22.3956914365531 | ecoaxstk = 0 | edh = 4.91952002664037 | epot = -208.342206198062 | etot = -164.55514504783
+270700  ekin = 20.9757269764508 |  erot = 21.5253983876612 | edyn = 42.5011253641119 | ebond = 7.06871794946155 | eexcv = 0 | estk = -138.77245279199 | ehbond = -56.3266538355108 | exstk = -23.6050006736503 | ecoaxstk = 0 | edh = 4.9644116708961 | epot = -206.670977680793 | etot = -164.169852316681
+270800  ekin = 20.8414505425035 |  erot = 23.3304886417559 | edyn = 44.1719391842594 | ebond = 5.35303564108024 | eexcv = 0 | estk = -140.574171394383 | ehbond = -55.2856469282391 | exstk = -22.9136732318745 | ecoaxstk = 0 | edh = 4.98475116344937 | epot = -208.435704749967 | etot = -164.263765565708
+270900  ekin = 23.8042779278645 |  erot = 22.188436942021 | edyn = 45.9927148698855 | ebond = 6.61596489110962 | eexcv = 0 | estk = -137.295969410838 | ehbond = -59.8995405109575 | exstk = -23.9519888317723 | ecoaxstk = 0 | edh = 4.89046695390755 | epot = -209.64106690855 | etot = -163.648352038665
+271000  ekin = 22.1258259292714 |  erot = 21.6817487811184 | edyn = 43.8075747103898 | ebond = 6.3906476043589 | eexcv = 0 | estk = -138.046509183162 | ehbond = -59.9825964470193 | exstk = -23.1021183873477 | ecoaxstk = 0 | edh = 4.89981780520398 | epot = -209.840758607967 | etot = -166.033183897577
+271100  ekin = 23.9757228626716 |  erot = 21.6911680549945 | edyn = 45.6668909176662 | ebond = 5.99833430258377 | eexcv = 0 | estk = -140.699864855987 | ehbond = -57.2435956291211 | exstk = -23.5133449395973 | ecoaxstk = 0 | edh = 4.90815308400366 | epot = -210.550318038118 | etot = -164.883427120452
+271200  ekin = 23.0170757084772 |  erot = 22.0531998541877 | edyn = 45.0702755626649 | ebond = 6.13997369157946 | eexcv = 0 | estk = -138.602949506446 | ehbond = -55.6873399899939 | exstk = -24.1441652198998 | ecoaxstk = 0 | edh = 4.99575707264232 | epot = -207.298723952118 | etot = -162.228448389453
+271300  ekin = 20.1701989931294 |  erot = 24.1108810488911 | edyn = 44.2810800420205 | ebond = 6.09451999996501 | eexcv = 0 | estk = -138.741718509019 | ehbond = -54.9370425058585 | exstk = -23.1599768002027 | ecoaxstk = 0 | edh = 5.03513832982467 | epot = -205.70907948529 | etot = -161.42799944327
+271400  ekin = 22.1605253494838 |  erot = 21.1949634158958 | edyn = 43.3554887653795 | ebond = 7.10162251669852 | eexcv = 0 | estk = -140.643521973911 | ehbond = -56.0964412145183 | exstk = -23.9938676402278 | ecoaxstk = 0 | edh = 4.97454431900892 | epot = -208.65766399295 | etot = -165.30217522757
+271500  ekin = 20.3492571837741 |  erot = 23.4507478593154 | edyn = 43.8000050430895 | ebond = 5.32690646500685 | eexcv = 0 | estk = -141.48110026704 | ehbond = -56.0804985709047 | exstk = -23.73661755361 | ecoaxstk = 0 | edh = 4.92160472948954 | epot = -211.049705197058 | etot = -167.249700153969
+271600  ekin = 22.8107617924609 |  erot = 23.4160174139902 | edyn = 46.2267792064511 | ebond = 6.51340519693265 | eexcv = 0 | estk = -141.06508791755 | ehbond = -56.6226331842312 | exstk = -23.8696956415531 | ecoaxstk = 0 | edh = 4.98022139891588 | epot = -210.063790147486 | etot = -163.837010941035
+271700  ekin = 19.3953536695926 |  erot = 22.0588481864229 | edyn = 41.4542018560155 | ebond = 7.48643376772116 | eexcv = 0 | estk = -139.987629626495 | ehbond = -56.9845684024522 | exstk = -23.5739255491732 | ecoaxstk = 0 | edh = 4.91345622575992 | epot = -208.146233584639 | etot = -166.692031728624
+271800  ekin = 20.0909369366517 |  erot = 21.2875118199407 | edyn = 41.3784487565924 | ebond = 5.96645111963267 | eexcv = 0 | estk = -138.763121255974 | ehbond = -55.7154778038816 | exstk = -23.9530510943201 | ecoaxstk = 0 | edh = 4.95754621594433 | epot = -207.507652818598 | etot = -166.129204062006
+271900  ekin = 20.1237004573048 |  erot = 20.8730425667435 | edyn = 40.9967430240482 | ebond = 6.15515773929418 | eexcv = 0 | estk = -139.946607145991 | ehbond = -56.5877236442199 | exstk = -22.9857835710221 | ecoaxstk = 0 | edh = 4.99240146052791 | epot = -208.372555161411 | etot = -167.375812137363
+272000  ekin = 20.9337608351174 |  erot = 20.1645733361579 | edyn = 41.0983341712753 | ebond = 5.77827722348871 | eexcv = 0 | estk = -138.376635266472 | ehbond = -57.5581385183605 | exstk = -23.4105191506315 | ecoaxstk = 0 | edh = 5.0144649362008 | epot = -208.552550775774 | etot = -167.454216604499
+272100  ekin = 21.2811917760742 |  erot = 20.8646003844882 | edyn = 42.1457921605625 | ebond = 8.00010727512176 | eexcv = 0 | estk = -139.79304006831 | ehbond = -55.7272232032077 | exstk = -24.621607786235 | ecoaxstk = 0 | edh = 5.00373938815702 | epot = -207.138024394474 | etot = -164.992232233912
+272200  ekin = 21.6762946776409 |  erot = 21.419080518273 | edyn = 43.0953751959139 | ebond = 6.60498237443168 | eexcv = 0.0260364559531645 | estk = -138.839816061075 | ehbond = -56.9784793680141 | exstk = -23.1580496573598 | ecoaxstk = 0 | edh = 4.97442455822973 | epot = -207.370901697835 | etot = -164.275526501921
+272300  ekin = 19.7955244898032 |  erot = 24.0346511470852 | edyn = 43.8301756368884 | ebond = 6.42041810875051 | eexcv = 0 | estk = -137.419896709635 | ehbond = -54.7461710346574 | exstk = -22.9911815720842 | ecoaxstk = 0 | edh = 4.98075103737475 | epot = -203.756080170252 | etot = -159.925904533363
+272400  ekin = 23.8264563637224 |  erot = 22.9043805046498 | edyn = 46.7308368683721 | ebond = 7.49133271622098 | eexcv = 0 | estk = -142.463883917938 | ehbond = -56.4207580869715 | exstk = -22.8985298688311 | ecoaxstk = 0 | edh = 5.0105622220113 | epot = -209.281276935508 | etot = -162.550440067136
+272500  ekin = 22.9663579940628 |  erot = 19.5608746088183 | edyn = 42.5272326028811 | ebond = 6.34637039692665 | eexcv = 0 | estk = -136.568754110025 | ehbond = -57.1025375434268 | exstk = -22.8703303411587 | ecoaxstk = 0 | edh = 4.98717180184377 | epot = -205.20807979584 | etot = -162.680847192959
+272600  ekin = 22.3027157338032 |  erot = 23.4371903961684 | edyn = 45.7399061299717 | ebond = 6.71402750382607 | eexcv = 0 | estk = -136.976639447685 | ehbond = -55.1563275932412 | exstk = -23.759638503891 | ecoaxstk = 0 | edh = 4.90997367975823 | epot = -204.268604361233 | etot = -158.528698231261
+272700  ekin = 22.8742928956707 |  erot = 25.3346232047493 | edyn = 48.20891610042 | ebond = 7.03605732089588 | eexcv = 0 | estk = -142.960584002393 | ehbond = -53.1913177103885 | exstk = -24.2112900211873 | ecoaxstk = 0 | edh = 4.85745103984261 | epot = -208.46968337323 | etot = -160.26076727281
+272800  ekin = 24.1386238555452 |  erot = 22.385808333356 | edyn = 46.5244321889012 | ebond = 6.00939296398752 | eexcv = 0 | estk = -140.996428546855 | ehbond = -55.1255286399141 | exstk = -22.8624842466814 | ecoaxstk = 0 | edh = 4.8536435833599 | epot = -208.121404886103 | etot = -161.596972697202
+272900  ekin = 21.0461863691395 |  erot = 22.0718856015651 | edyn = 43.1180719707046 | ebond = 7.4208459569662 | eexcv = 0 | estk = -138.241319666787 | ehbond = -55.6837803115438 | exstk = -24.6029938723299 | ecoaxstk = 0 | edh = 4.7568255001972 | epot = -206.350422393497 | etot = -163.232350422793
+273000  ekin = 21.607625747597 |  erot = 23.1611511682799 | edyn = 44.768776915877 | ebond = 5.88840882267658 | eexcv = 0 | estk = -138.245498763121 | ehbond = -53.62766585878 | exstk = -25.6615743679351 | ecoaxstk = 0 | edh = 4.76295714880432 | epot = -206.883373018355 | etot = -162.114596102478
+273100  ekin = 20.1279664597741 |  erot = 23.0250973159003 | edyn = 43.1530637756743 | ebond = 7.37205321413125 | eexcv = 0 | estk = -138.937744948682 | ehbond = -57.8964137243352 | exstk = -23.2066775305516 | ecoaxstk = 0 | edh = 4.78292680031781 | epot = -207.885856189119 | etot = -164.732792413445
+273200  ekin = 21.9706822953878 |  erot = 21.6898086422025 | edyn = 43.6604909375903 | ebond = 6.65222718642772 | eexcv = 0 | estk = -141.069721054326 | ehbond = -57.9365125368768 | exstk = -23.9083548607534 | ecoaxstk = 0 | edh = 4.7355914191863 | epot = -211.526769846342 | etot = -167.866278908752
+273300  ekin = 22.010426091263 |  erot = 22.3953530522934 | edyn = 44.4057791435564 | ebond = 7.7363187982449 | eexcv = 0 | estk = -138.875913683736 | ehbond = -55.2999735843215 | exstk = -25.3887614067645 | ecoaxstk = 0 | edh = 4.76458141048742 | epot = -207.06374846609 | etot = -162.657969322534
+273400  ekin = 22.7006355718499 |  erot = 19.7258107689938 | edyn = 42.4264463408437 | ebond = 5.81874679815101 | eexcv = 0 | estk = -139.451589400787 | ehbond = -57.7451216973034 | exstk = -24.3666137428269 | ecoaxstk = 0 | edh = 4.77069318498241 | epot = -210.973884857784 | etot = -168.54743851694
+273500  ekin = 20.2904709158802 |  erot = 22.3994812260852 | edyn = 42.6899521419654 | ebond = 6.9698999212807 | eexcv = 0 | estk = -138.479188430663 | ehbond = -56.895503853976 | exstk = -22.7806778587197 | ecoaxstk = 0 | edh = 4.77898736319383 | epot = -206.406482858884 | etot = -163.716530716918
+273600  ekin = 20.3697855279634 |  erot = 20.8116886536543 | edyn = 41.1814741816177 | ebond = 6.71058939304546 | eexcv = 0 | estk = -139.503920069975 | ehbond = -56.1251452096185 | exstk = -24.6634704262718 | ecoaxstk = 0 | edh = 4.77098879014452 | epot = -208.810957522676 | etot = -167.629483341058
+273700  ekin = 22.0404297078408 |  erot = 21.8464297821483 | edyn = 43.8868594899891 | ebond = 6.23433780697441 | eexcv = 0 | estk = -136.573649449757 | ehbond = -56.9118987271878 | exstk = -25.1520569908531 | ecoaxstk = 0 | edh = 4.7595141395019 | epot = -207.643753221321 | etot = -163.756893731332
+273800  ekin = 21.4397050268005 |  erot = 24.3755766895462 | edyn = 45.8152817163468 | ebond = 7.03780802804697 | eexcv = 0 | estk = -137.795800761856 | ehbond = -53.1367881089902 | exstk = -26.1332500804646 | ecoaxstk = 0 | edh = 4.75751981749085 | epot = -205.270511105773 | etot = -159.455229389426
+273900  ekin = 23.4568917284936 |  erot = 21.0394840359272 | edyn = 44.4963757644209 | ebond = 6.8263845466939 | eexcv = 0 | estk = -137.529352822514 | ehbond = -56.7958915289218 | exstk = -25.6342484952282 | ecoaxstk = 0 | edh = 4.74631527196171 | epot = -208.386793028009 | etot = -163.890417263588
+274000  ekin = 20.804265652212 |  erot = 20.3950153091333 | edyn = 41.1992809613454 | ebond = 6.45266421391106 | eexcv = 0 | estk = -137.43396372892 | ehbond = -55.066705611772 | exstk = -25.5157121299114 | ecoaxstk = 0 | edh = 4.76883859097323 | epot = -206.794878665719 | etot = -165.595597704374
+274100  ekin = 24.4470537278219 |  erot = 18.1425582691764 | edyn = 42.5896119969982 | ebond = 7.23347921018086 | eexcv = 0 | estk = -137.869095880894 | ehbond = -58.5770167366208 | exstk = -24.7629667372251 | ecoaxstk = 0 | edh = 4.81639327159165 | epot = -209.159206872968 | etot = -166.56959487597
+274200  ekin = 21.8792143980353 |  erot = 22.3433099882186 | edyn = 44.2225243862538 | ebond = 6.77900392587338 | eexcv = 0 | estk = -137.038722058494 | ehbond = -54.448737505962 | exstk = -24.5522624192151 | ecoaxstk = 0 | edh = 4.85965716919865 | epot = -204.401060888599 | etot = -160.178536502345
+274300  ekin = 22.5177519076272 |  erot = 24.591944273278 | edyn = 47.1096961809052 | ebond = 7.1130552343002 | eexcv = 0 | estk = -133.881109025616 | ehbond = -57.5860671194714 | exstk = -23.3039081839515 | ecoaxstk = 0 | edh = 4.80587266406976 | epot = -202.852156430669 | etot = -155.742460249764
+274400  ekin = 23.7533341516358 |  erot = 21.7555813230444 | edyn = 45.5089154746803 | ebond = 5.27507434574298 | eexcv = 0 | estk = -137.960578134887 | ehbond = -56.4314944585412 | exstk = -22.7796900899243 | ecoaxstk = 0 | edh = 4.82005299581752 | epot = -207.076635341792 | etot = -161.567719867112
+274500  ekin = 23.8274577275449 |  erot = 22.5975606456715 | edyn = 46.4250183732165 | ebond = 7.18139024485336 | eexcv = 0 | estk = -137.153160797144 | ehbond = -54.8405971486427 | exstk = -25.1799991437929 | ecoaxstk = 0 | edh = 4.88192373093217 | epot = -205.110443113795 | etot = -158.685424740578
+274600  ekin = 21.65985097955 |  erot = 21.9324542186424 | edyn = 43.5923051981924 | ebond = 7.55768142367316 | eexcv = 0 | estk = -138.939862957518 | ehbond = -55.4746173236496 | exstk = -25.5520800190905 | ecoaxstk = 0 | edh = 4.88018542403533 | epot = -207.52869345255 | etot = -163.936388254357
+274700  ekin = 21.9915802745763 |  erot = 22.8502719443562 | edyn = 44.8418522189325 | ebond = 7.4171891969182 | eexcv = 0 | estk = -138.432767806124 | ehbond = -59.0337955773046 | exstk = -25.1149261269323 | ecoaxstk = 0 | edh = 4.84004968996396 | epot = -210.324250623479 | etot = -165.482398404546
+274800  ekin = 21.3953856049005 |  erot = 22.1967852025235 | edyn = 43.592170807424 | ebond = 6.96741766106811 | eexcv = 0 | estk = -138.316497576298 | ehbond = -57.6359666697077 | exstk = -24.2838480309157 | ecoaxstk = 0 | edh = 4.81568980039729 | epot = -208.453204815456 | etot = -164.861034008032
+274900  ekin = 21.2290590692776 |  erot = 21.8999509252048 | edyn = 43.1290099944824 | ebond = 8.12186585164582 | eexcv = 0 | estk = -134.736089475531 | ehbond = -59.225717119012 | exstk = -25.0377770741196 | ecoaxstk = 0 | edh = 4.78927004063053 | epot = -206.088447776387 | etot = -162.959437781904
+275000  ekin = 20.3322573028521 |  erot = 22.2403381137389 | edyn = 42.572595416591 | ebond = 7.77160887073817 | eexcv = 0 | estk = -139.377560053075 | ehbond = -54.2444594017174 | exstk = -24.3211709365727 | ecoaxstk = 0 | edh = 4.89247202401437 | epot = -205.279109496613 | etot = -162.706514080022
+275100  ekin = 21.5900654147466 |  erot = 21.1854729146041 | edyn = 42.7755383293507 | ebond = 6.25718017834361 | eexcv = 0 | estk = -139.015605954036 | ehbond = -55.3311356120437 | exstk = -24.3838754655064 | ecoaxstk = 0 | edh = 4.86525494336736 | epot = -207.608181909875 | etot = -164.832643580525
+275200  ekin = 20.6812198316174 |  erot = 20.8475477430866 | edyn = 41.528767574704 | ebond = 6.20570224254906 | eexcv = 0 | estk = -141.50048295721 | ehbond = -56.4199287294651 | exstk = -23.97628396039 | ecoaxstk = 0 | edh = 4.89327003032096 | epot = -210.797723374195 | etot = -169.268955799491
+275300  ekin = 20.9780158858388 |  erot = 20.9826701854371 | edyn = 41.9606860712758 | ebond = 6.37838039216466 | eexcv = 0 | estk = -139.14552179516 | ehbond = -56.139805456528 | exstk = -24.446763675755 | ecoaxstk = 0 | edh = 4.88889498882894 | epot = -208.464815546449 | etot = -166.504129475173
+275400  ekin = 21.6491539865022 |  erot = 20.7980294245842 | edyn = 42.4471834110865 | ebond = 5.36381656826716 | eexcv = 0 | estk = -140.305540681725 | ehbond = -56.813493548361 | exstk = -24.580940048596 | ecoaxstk = 0 | edh = 4.81794595736106 | epot = -211.518211753054 | etot = -169.071028341967
+275500  ekin = 21.7903395187568 |  erot = 22.9760916492806 | edyn = 44.7664311680374 | ebond = 7.28677051362152 | eexcv = 0 | estk = -141.417703562778 | ehbond = -57.1862419387729 | exstk = -21.0242239949807 | ecoaxstk = 0 | edh = 4.89896987019936 | epot = -207.44242911271 | etot = -162.675997944673
+275600  ekin = 22.1982321834278 |  erot = 22.4073684521069 | edyn = 44.6056006355348 | ebond = 6.51530909567788 | eexcv = 0 | estk = -139.860420948012 | ehbond = -55.6440982887201 | exstk = -24.7475163427915 | ecoaxstk = 0 | edh = 4.87388376699546 | epot = -208.86284271685 | etot = -164.257242081315
+275700  ekin = 21.6738483767381 |  erot = 22.5595747574041 | edyn = 44.2334231341422 | ebond = 6.8891186954166 | eexcv = 0 | estk = -138.930428704427 | ehbond = -55.7193748868823 | exstk = -22.8109245917064 | ecoaxstk = 0 | edh = 4.95661331720442 | epot = -205.614996170395 | etot = -161.381573036253
+275800  ekin = 21.6442719864501 |  erot = 24.4224558100529 | edyn = 46.066727796503 | ebond = 4.97362538153134 | eexcv = 0 | estk = -136.501701854633 | ehbond = -57.2792726023623 | exstk = -24.3220744642043 | ecoaxstk = 0 | edh = 4.9462490823913 | epot = -208.183174457277 | etot = -162.116446660774
+275900  ekin = 21.6905450384755 |  erot = 24.108982209269 | edyn = 45.7995272477446 | ebond = 6.7303198948156 | eexcv = 0 | estk = -140.195357101463 | ehbond = -55.8388949084125 | exstk = -24.0211819319149 | ecoaxstk = 0 | edh = 4.96082578167221 | epot = -208.364288265303 | etot = -162.564761017558
+276000  ekin = 25.8423982768187 |  erot = 20.4204135985943 | edyn = 46.2628118754131 | ebond = 7.04861075891669 | eexcv = 0 | estk = -138.799954710212 | ehbond = -56.1561373389196 | exstk = -24.6221906743371 | ecoaxstk = 0 | edh = 4.95453821778358 | epot = -207.575133746769 | etot = -161.312321871356
+276100  ekin = 25.4376991487356 |  erot = 20.5276012868004 | edyn = 45.965300435536 | ebond = 5.77042345040821 | eexcv = 0 | estk = -135.681318110971 | ehbond = -56.8265167661306 | exstk = -24.9697233488032 | ecoaxstk = 0 | edh = 4.88910181907094 | epot = -206.818032956426 | etot = -160.85273252089
+276200  ekin = 22.4859457517777 |  erot = 22.2330497054689 | edyn = 44.7189954572466 | ebond = 7.71955537930297 | eexcv = 0 | estk = -138.796372405569 | ehbond = -56.4014306571152 | exstk = -24.1775443000254 | ecoaxstk = 0 | edh = 4.94605274566822 | epot = -206.709739237738 | etot = -161.990743780492
+276300  ekin = 21.5829566622967 |  erot = 22.1664023155354 | edyn = 43.7493589778321 | ebond = 7.6055676304116 | eexcv = 0 | estk = -140.178282745654 | ehbond = -56.5575528397523 | exstk = -24.751984099002 | ecoaxstk = 0 | edh = 4.95619156116721 | epot = -208.92606049283 | etot = -165.176701514998
+276400  ekin = 20.9052523681946 |  erot = 23.5935202630989 | edyn = 44.4987726312935 | ebond = 7.43668607600227 | eexcv = 0 | estk = -140.489749099648 | ehbond = -57.0263589875326 | exstk = -24.0288365708943 | ecoaxstk = 0 | edh = 4.95459548101658 | epot = -209.153663101056 | etot = -164.654890469762
+276500  ekin = 20.3718278758889 |  erot = 22.472382999389 | edyn = 42.8442108752779 | ebond = 7.30590153747962 | eexcv = 0 | estk = -136.852389038641 | ehbond = -54.9138956710877 | exstk = -25.9943219577471 | ecoaxstk = 0 | edh = 4.90684853599077 | epot = -205.547856594005 | etot = -162.703645718727
+276600  ekin = 20.424213088087 |  erot = 22.9119256972938 | edyn = 43.3361387853807 | ebond = 8.00196319105428 | eexcv = 0 | estk = -135.480497010877 | ehbond = -53.5483057726583 | exstk = -26.8496625780505 | ecoaxstk = 0 | edh = 4.78808873217269 | epot = -203.088413438359 | etot = -159.752274652978
+276700  ekin = 21.337055644123 |  erot = 27.9058317578243 | edyn = 49.2428874019473 | ebond = 7.26924142906191 | eexcv = 0 | estk = -138.239465670278 | ehbond = -55.7954029186419 | exstk = -24.345575519722 | ecoaxstk = 0 | edh = 4.91230778443054 | epot = -206.198894895149 | etot = -156.956007493202
+276800  ekin = 20.2132601672769 |  erot = 25.1224146741607 | edyn = 45.3356748414376 | ebond = 7.17643390582016 | eexcv = 0 | estk = -138.91798373971 | ehbond = -55.8765675556633 | exstk = -24.5368777766351 | ecoaxstk = 0 | edh = 4.8943176811683 | epot = -207.26067748502 | etot = -161.925002643583
+276900  ekin = 23.9934150752654 |  erot = 18.0762835597266 | edyn = 42.0696986349919 | ebond = 7.248593660133 | eexcv = 0 | estk = -140.706075883112 | ehbond = -53.6170413646665 | exstk = -26.3909107501846 | ecoaxstk = 0 | edh = 4.80112176143107 | epot = -208.664312576399 | etot = -166.594613941407
+277000  ekin = 23.1835960475544 |  erot = 22.4341703947634 | edyn = 45.6177664423178 | ebond = 6.53195169116139 | eexcv = 0 | estk = -136.473317174849 | ehbond = -54.8418355927913 | exstk = -24.531742400796 | ecoaxstk = 0 | edh = 4.79424959583058 | epot = -204.520693881444 | etot = -158.902927439126
+277100  ekin = 24.199633515876 |  erot = 20.7746161874495 | edyn = 44.9742497033256 | ebond = 6.74214766337788 | eexcv = 0 | estk = -135.326187350801 | ehbond = -55.6227841182473 | exstk = -24.0336168126782 | ecoaxstk = 0 | edh = 4.83255007396822 | epot = -203.40789054438 | etot = -158.433640841055
+277200  ekin = 23.7647229567891 |  erot = 21.6992438985212 | edyn = 45.4639668553103 | ebond = 6.75352784182437 | eexcv = 0 | estk = -138.053021025781 | ehbond = -55.447359362121 | exstk = -24.5819079023162 | ecoaxstk = 0 | edh = 4.82597033747605 | epot = -206.502790110918 | etot = -161.038823255607
+277300  ekin = 24.4285101116213 |  erot = 21.3022729146924 | edyn = 45.7307830263137 | ebond = 6.3302510097261 | eexcv = 0 | estk = -139.561384203085 | ehbond = -55.8695735113886 | exstk = -24.6247085307012 | ecoaxstk = 0 | edh = 4.8595127090636 | epot = -208.865902526385 | etot = -163.135119500071
+277400  ekin = 21.6373433400119 |  erot = 22.5100643028277 | edyn = 44.1474076428396 | ebond = 7.25289874201802 | eexcv = 0 | estk = -137.808008860114 | ehbond = -54.334889832672 | exstk = -24.4357272566761 | ecoaxstk = 0 | edh = 4.83401384668845 | epot = -204.491713360755 | etot = -160.344305717916
+277500  ekin = 24.0596641433122 |  erot = 23.6759378466323 | edyn = 47.7356019899445 | ebond = 7.83934885172198 | eexcv = 0 | estk = -139.029866862174 | ehbond = -56.367410294137 | exstk = -24.9653331199913 | ecoaxstk = 0 | edh = 4.77594018276185 | epot = -207.747321241819 | etot = -160.011719251874
+277600  ekin = 23.4683540977088 |  erot = 20.4087969275544 | edyn = 43.8771510252632 | ebond = 6.5187565269078 | eexcv = 0 | estk = -137.782176334847 | ehbond = -57.5008439157365 | exstk = -23.4975164934179 | ecoaxstk = 0 | edh = 4.82492413513782 | epot = -207.436856081956 | etot = -163.559705056693
+277700  ekin = 22.3199506302073 |  erot = 21.3089701243655 | edyn = 43.6289207545727 | ebond = 5.79211785609194 | eexcv = 0 | estk = -138.001530640225 | ehbond = -59.8191467693532 | exstk = -24.2626255644429 | ecoaxstk = 0 | edh = 4.82424126524957 | epot = -211.466943852679 | etot = -167.838023098107
+277800  ekin = 20.436782277016 |  erot = 20.7689661848733 | edyn = 41.2057484618893 | ebond = 6.6398156345356 | eexcv = 0 | estk = -140.031860441945 | ehbond = -55.1450237733743 | exstk = -24.4421631083238 | ecoaxstk = 0 | edh = 4.86964560836466 | epot = -208.109586080742 | etot = -166.903837618853
+277900  ekin = 23.8123978429162 |  erot = 19.5278626489461 | edyn = 43.3402604918623 | ebond = 8.4058849639052 | eexcv = 0 | estk = -141.540311235141 | ehbond = -58.4572444354338 | exstk = -23.3614581246483 | ecoaxstk = 0 | edh = 4.9591163739489 | epot = -209.994012457369 | etot = -166.653751965507
+278000  ekin = 22.5140194951998 |  erot = 23.856441037059 | edyn = 46.3704605322588 | ebond = 6.55040026408175 | eexcv = 0 | estk = -136.598731306826 | ehbond = -53.6790267635976 | exstk = -24.8930043659868 | ecoaxstk = 0 | edh = 5.01827004801508 | epot = -203.602092124314 | etot = -157.231631592055
+278100  ekin = 21.728431464176 |  erot = 25.8271064160726 | edyn = 47.5555378802486 | ebond = 7.76965289593531 | eexcv = 0 | estk = -140.173207552619 | ehbond = -54.9188911383957 | exstk = -23.6734168717434 | ecoaxstk = 0 | edh = 5.13273156623194 | epot = -205.863131100591 | etot = -158.307593220342
+278200  ekin = 23.6550307569754 |  erot = 22.2025125612839 | edyn = 45.8575433182593 | ebond = 5.9779142429467 | eexcv = 0 | estk = -142.20753866402 | ehbond = -55.7378140110699 | exstk = -23.5633414985751 | ecoaxstk = 0 | edh = 5.09540089437957 | epot = -210.435379036339 | etot = -164.577835718079
+278300  ekin = 21.6277534591033 |  erot = 21.2604868595471 | edyn = 42.8882403186504 | ebond = 8.50402022872963 | eexcv = 0.00010342480559347 | estk = -140.886595875564 | ehbond = -56.3886509479769 | exstk = -23.3192338102739 | ecoaxstk = 0 | edh = 5.08147239401861 | epot = -207.00888458626 | etot = -164.12064426761
+278400  ekin = 21.4743642885874 |  erot = 23.3446295106454 | edyn = 44.8189937992328 | ebond = 8.19937739919177 | eexcv = 0 | estk = -140.682825985528 | ehbond = -55.7173332272276 | exstk = -23.3891092224992 | ecoaxstk = 0 | edh = 5.05177099724377 | epot = -206.53812003882 | etot = -161.719126239587
+278500  ekin = 21.144535109858 |  erot = 21.1327603725535 | edyn = 42.2772954824115 | ebond = 6.07046134296822 | eexcv = 0 | estk = -140.905203169609 | ehbond = -56.0732823609327 | exstk = -22.9423929331434 | ecoaxstk = 0 | edh = 5.04339832733803 | epot = -208.807018793379 | etot = -166.529723310967
+278600  ekin = 21.2560305517672 |  erot = 19.09219964832 | edyn = 40.3482302000872 | ebond = 6.00057790174192 | eexcv = 0 | estk = -137.811944297155 | ehbond = -57.05844724829 | exstk = -23.5711844669407 | ecoaxstk = 0 | edh = 5.00726237579394 | epot = -207.43373573485 | etot = -167.085505534762
+278700  ekin = 21.0119714895058 |  erot = 22.7961200873986 | edyn = 43.8080915769043 | ebond = 6.5230631714888 | eexcv = 0 | estk = -140.396363210404 | ehbond = -56.4552868513815 | exstk = -24.7163921119976 | ecoaxstk = 0 | edh = 4.96605239670394 | epot = -210.078926605591 | etot = -166.270835028686
+278800  ekin = 21.8415367770543 |  erot = 23.9831161456929 | edyn = 45.8246529227472 | ebond = 5.77003430717265 | eexcv = 0.00143965145352028 | estk = -140.937875102891 | ehbond = -55.2099106582631 | exstk = -24.4808861476114 | ecoaxstk = 0 | edh = 4.96572800498568 | epot = -209.891469945153 | etot = -164.066817022406
+278900  ekin = 22.5609120280696 |  erot = 20.8733149012821 | edyn = 43.4342269293517 | ebond = 8.11247683162128 | eexcv = 0 | estk = -138.524672785419 | ehbond = -58.0038957572408 | exstk = -23.0057800522905 | ecoaxstk = 0 | edh = 4.91754884651239 | epot = -206.504322916817 | etot = -163.070095987465
+279000  ekin = 22.5271636429144 |  erot = 22.9873825757764 | edyn = 45.5145462186908 | ebond = 7.04596489872434 | eexcv = 0 | estk = -138.214409340501 | ehbond = -55.4155836490083 | exstk = -22.6277270061544 | ecoaxstk = 0 | edh = 4.95306968488515 | epot = -204.258685412054 | etot = -158.744139193363
+279100  ekin = 25.0734248561801 |  erot = 21.9967980702544 | edyn = 47.0702229264345 | ebond = 7.32296083536183 | eexcv = 0 | estk = -136.523060043385 | ehbond = -58.8677555868073 | exstk = -22.8505585812818 | ecoaxstk = 0 | edh = 4.9401416923834 | epot = -205.978271683729 | etot = -158.908048757295
+279200  ekin = 22.2309939185672 |  erot = 20.0075639359083 | edyn = 42.2385578544754 | ebond = 7.88982962761379 | eexcv = 0 | estk = -135.25138350713 | ehbond = -57.4854420803583 | exstk = -23.5933606325925 | ecoaxstk = 0 | edh = 4.94166152602729 | epot = -203.49869506644 | etot = -161.260137211965
+279300  ekin = 23.9053386018774 |  erot = 19.3813895670022 | edyn = 43.2867281688796 | ebond = 6.77089054283734 | eexcv = 0 | estk = -137.326371776556 | ehbond = -55.519513939093 | exstk = -24.4971534815834 | ecoaxstk = 0 | edh = 4.94828456217941 | epot = -205.623864092215 | etot = -162.337135923336
+279400  ekin = 26.0323995089154 |  erot = 21.0583963046459 | edyn = 47.0907958135614 | ebond = 7.02722588450865 | eexcv = 0 | estk = -140.434184419875 | ehbond = -57.9800464477137 | exstk = -23.5697629946347 | ecoaxstk = 0 | edh = 5.00943846907864 | epot = -209.947329508636 | etot = -162.856533695074
+279500  ekin = 22.0195753706923 |  erot = 23.0719078200732 | edyn = 45.0914831907655 | ebond = 6.55401307273257 | eexcv = 0 | estk = -139.825006991262 | ehbond = -54.0136001978183 | exstk = -25.0312866140902 | ecoaxstk = 0 | edh = 4.99414557594012 | epot = -207.321735154498 | etot = -162.230251963732
+279600  ekin = 22.7187557498695 |  erot = 19.9967307740748 | edyn = 42.7154865239443 | ebond = 6.7512144504091 | eexcv = 0 | estk = -138.370079382656 | ehbond = -54.1686594541105 | exstk = -24.5537437797078 | ecoaxstk = 0 | edh = 4.96254804952118 | epot = -205.378720116544 | etot = -162.6632335926
+279700  ekin = 21.7338706724366 |  erot = 22.7521049935782 | edyn = 44.4859756660148 | ebond = 5.86971218730919 | eexcv = 0 | estk = -141.853056989579 | ehbond = -53.7763872551245 | exstk = -24.5637065571446 | ecoaxstk = 0 | edh = 4.95629052309325 | epot = -209.367148091446 | etot = -164.881172425431
+279800  ekin = 19.8598597877827 |  erot = 23.2859778070044 | edyn = 43.1458375947871 | ebond = 8.39337535056628 | eexcv = 0 | estk = -142.344142756635 | ehbond = -56.443482831179 | exstk = -22.5142075498552 | ecoaxstk = 0 | edh = 4.97113284396223 | epot = -207.93732494314 | etot = -164.791487348353
+279900  ekin = 21.567789455087 |  erot = 21.7851957901935 | edyn = 43.3529852452805 | ebond = 6.04646721752115 | eexcv = 0 | estk = -140.552215044679 | ehbond = -56.8118993466669 | exstk = -22.8153958889694 | ecoaxstk = 0 | edh = 4.9969543826264 | epot = -209.136088680168 | etot = -165.783103434888
+280000  ekin = 22.1048580940946 |  erot = 22.4388557879196 | edyn = 44.5437138820142 | ebond = 6.99784481026457 | eexcv = 0 | estk = -138.778046137363 | ehbond = -59.7482683256364 | exstk = -22.8095921655868 | ecoaxstk = 0 | edh = 4.95299645739339 | epot = -209.385065360929 | etot = -164.841351478914
+280100  ekin = 21.3288216179766 |  erot = 21.3144131491199 | edyn = 42.6432347670965 | ebond = 7.44079031316879 | eexcv = 0 | estk = -138.608211932651 | ehbond = -55.7169925970434 | exstk = -24.9879505049431 | ecoaxstk = 0 | edh = 5.0062569641348 | epot = -206.866107757334 | etot = -164.222872990237
+280200  ekin = 19.3139919283947 |  erot = 22.9765285240905 | edyn = 42.2905204524852 | ebond = 7.60449534311963 | eexcv = 0 | estk = -136.002268270336 | ehbond = -58.0732600953786 | exstk = -24.9788536465975 | ecoaxstk = 0 | edh = 4.93226333783273 | epot = -206.517623331359 | etot = -164.227102878874
+280300  ekin = 25.1729551169749 |  erot = 21.934368596379 | edyn = 47.1073237133538 | ebond = 6.52389732348343 | eexcv = 0 | estk = -140.1132262581 | ehbond = -53.9198580065772 | exstk = -23.9842896479341 | ecoaxstk = 0 | edh = 4.91282028110517 | epot = -206.580656308022 | etot = -159.473332594669
+280400  ekin = 22.7505397256082 |  erot = 23.6400049550091 | edyn = 46.3905446806173 | ebond = 7.71076563202181 | eexcv = 0 | estk = -136.997018099827 | ehbond = -56.3156792457102 | exstk = -24.7413961222636 | ecoaxstk = 0 | edh = 4.85788228910079 | epot = -205.485445546678 | etot = -159.09490086606
+280500  ekin = 24.6792023734469 |  erot = 22.5067356965986 | edyn = 47.1859380700455 | ebond = 6.3762938948995 | eexcv = 0 | estk = -139.30937186147 | ehbond = -53.4327971503546 | exstk = -23.974614866591 | ecoaxstk = 0 | edh = 4.94914603704859 | epot = -205.391343946467 | etot = -158.205405876422
+280600  ekin = 21.6424402774209 |  erot = 23.7461707268853 | edyn = 45.3886110043061 | ebond = 6.54404418277123 | eexcv = 0 | estk = -137.424735429261 | ehbond = -51.9249324248942 | exstk = -24.6139115153692 | ecoaxstk = 0 | edh = 4.91312685608155 | epot = -202.506408330671 | etot = -157.117797326365
+280700  ekin = 23.862782780367 |  erot = 21.1687823717228 | edyn = 45.0315651520898 | ebond = 7.74485078322004 | eexcv = 0 | estk = -137.188176188827 | ehbond = -54.5374194611343 | exstk = -24.1909848344529 | ecoaxstk = 0 | edh = 4.82979475935925 | epot = -203.341934941834 | etot = -158.310369789745
+280800  ekin = 23.5564966964982 |  erot = 21.4330441634546 | edyn = 44.9895408599528 | ebond = 7.26324122557001 | eexcv = 0 | estk = -137.917077589127 | ehbond = -53.8292311632626 | exstk = -24.1746311068418 | ecoaxstk = 0 | edh = 4.83414074219645 | epot = -203.823557891465 | etot = -158.834017031512
+280900  ekin = 22.496897575754 |  erot = 23.0259036129284 | edyn = 45.5228011886824 | ebond = 8.55115492243298 | eexcv = 0.0387911277771387 | estk = -141.353582944124 | ehbond = -54.866804021859 | exstk = -25.2287121074311 | ecoaxstk = 0 | edh = 4.87347157708107 | epot = -207.985681446123 | etot = -162.46288025744
+281000  ekin = 21.2557816520679 |  erot = 25.2117704387542 | edyn = 46.4675520908222 | ebond = 7.85609513103209 | eexcv = 0 | estk = -142.306281063598 | ehbond = -55.5817564534715 | exstk = -23.4725975199773 | ecoaxstk = 0 | edh = 4.93167020897647 | epot = -208.572869697038 | etot = -162.105317606216
+281100  ekin = 20.5091834410833 |  erot = 21.7436916905143 | edyn = 42.2528751315976 | ebond = 6.50738836604527 | eexcv = 0 | estk = -138.561824817901 | ehbond = -57.1636811077103 | exstk = -24.0596644274652 | ecoaxstk = 0 | edh = 4.89221449040588 | epot = -208.385567496625 | etot = -166.132692365028
+281200  ekin = 22.7964986956639 |  erot = 21.3427025441586 | edyn = 44.1392012398225 | ebond = 6.65889999809555 | eexcv = 0 | estk = -138.011397493263 | ehbond = -57.8200157064626 | exstk = -24.803962527625 | ecoaxstk = 0 | edh = 4.93010481423978 | epot = -209.046370915015 | etot = -164.907169675193
+281300  ekin = 20.8991562774087 |  erot = 21.1417307271375 | edyn = 42.0408870045462 | ebond = 6.91120464684526 | eexcv = 0 | estk = -139.70510803486 | ehbond = -54.492148199903 | exstk = -25.1705791136878 | ecoaxstk = 0 | edh = 4.92158286400699 | epot = -207.535047837599 | etot = -165.494160833053
+281400  ekin = 21.8748232414111 |  erot = 22.9149773746939 | edyn = 44.789800616105 | ebond = 6.99440319583733 | eexcv = 0 | estk = -138.643691262219 | ehbond = -56.2393588937974 | exstk = -25.5893637071562 | ecoaxstk = 0 | edh = 4.87263946552758 | epot = -208.605371201807 | etot = -163.815570585702
+281500  ekin = 20.1057104031975 |  erot = 19.1248753876746 | edyn = 39.2305857908721 | ebond = 6.75856451346677 | eexcv = 0 | estk = -141.074752374338 | ehbond = -52.8368525317033 | exstk = -23.8702107946674 | ecoaxstk = 0 | edh = 4.8641199447961 | epot = -206.159131242446 | etot = -166.928545451573
+281600  ekin = 23.9297971786912 |  erot = 22.0620777686546 | edyn = 45.9918749473459 | ebond = 7.06620274147729 | eexcv = 0 | estk = -140.21558197574 | ehbond = -55.9539265920577 | exstk = -24.2195589057909 | ecoaxstk = 0 | edh = 4.80191143652003 | epot = -208.520953295592 | etot = -162.529078348246
+281700  ekin = 20.1705857769407 |  erot = 21.9825658735278 | edyn = 42.1531516504685 | ebond = 6.21399514525153 | eexcv = 0 | estk = -140.732577492219 | ehbond = -54.8922458330001 | exstk = -23.8595661318641 | ecoaxstk = 0 | edh = 4.85682253718228 | epot = -208.413571774649 | etot = -166.260420124181
+281800  ekin = 20.8121747096736 |  erot = 23.7765274945298 | edyn = 44.5887022042035 | ebond = 7.49505620506902 | eexcv = 0 | estk = -141.36690384833 | ehbond = -55.7716703852577 | exstk = -25.239222229155 | ecoaxstk = 0 | edh = 4.89959390748575 | epot = -209.983146350188 | etot = -165.394444145985
+281900  ekin = 19.8882554869677 |  erot = 20.1685820582253 | edyn = 40.056837545193 | ebond = 5.75654900636922 | eexcv = 0 | estk = -137.412046357024 | ehbond = -57.0266538263532 | exstk = -22.7307976963497 | ecoaxstk = 0 | edh = 4.90684565588435 | epot = -206.506103217474 | etot = -166.449265672281
+282000  ekin = 20.3683871699025 |  erot = 21.8718797521152 | edyn = 42.2402669220177 | ebond = 7.13122878216443 | eexcv = 0 | estk = -137.787911533426 | ehbond = -58.4822404497905 | exstk = -24.132048121812 | ecoaxstk = 0 | edh = 4.89620116082158 | epot = -208.374770162042 | etot = -166.134503240024
+282100  ekin = 22.3974165729745 |  erot = 19.9921528304484 | edyn = 42.3895694034229 | ebond = 6.96349544315272 | eexcv = 0 | estk = -136.036867262547 | ehbond = -58.7181544595285 | exstk = -24.7907088856571 | ecoaxstk = 0 | edh = 4.85008500144538 | epot = -207.732150163135 | etot = -165.342580759712
+282200  ekin = 20.8942476654237 |  erot = 23.1359757448906 | edyn = 44.0302234103143 | ebond = 7.63788505372939 | eexcv = 0.00532164865666971 | estk = -141.064805299957 | ehbond = -56.3834629205119 | exstk = -22.9839732937807 | ecoaxstk = 0 | edh = 4.88938051588858 | epot = -207.899654295975 | etot = -163.869430885661
+282300  ekin = 19.9226856691777 |  erot = 22.4015872040722 | edyn = 42.3242728732499 | ebond = 6.86435698358209 | eexcv = 0 | estk = -138.605534650223 | ehbond = -56.926841757392 | exstk = -24.1352372256672 | ecoaxstk = 0 | edh = 4.78192372150485 | epot = -208.021332928195 | etot = -165.697060054945
+282400  ekin = 20.6827385513382 |  erot = 24.339195709034 | edyn = 45.0219342603722 | ebond = 7.20335846917699 | eexcv = 0 | estk = -138.159186284162 | ehbond = -58.7714720147106 | exstk = -25.3974435087938 | ecoaxstk = 0 | edh = 4.84253473219451 | epot = -210.282208606295 | etot = -165.260274345923
+282500  ekin = 19.5017504491983 |  erot = 22.8784711441861 | edyn = 42.3802215933843 | ebond = 7.39644433865944 | eexcv = 0 | estk = -138.365818523351 | ehbond = -55.8144678129165 | exstk = -23.7515779626108 | ecoaxstk = 0 | edh = 4.88653169162211 | epot = -205.648888268597 | etot = -163.268666675213
+282600  ekin = 22.4762554516392 |  erot = 20.5138882866987 | edyn = 42.9901437383379 | ebond = 5.54847327559494 | eexcv = 0 | estk = -138.99063719457 | ehbond = -56.4352892094865 | exstk = -25.5463731912158 | ecoaxstk = 0 | edh = 4.82716047689781 | epot = -210.596665842779 | etot = -167.606522104441
+282700  ekin = 25.4879146144047 |  erot = 19.4507057660897 | edyn = 44.9386203804943 | ebond = 5.44158154071775 | eexcv = 0 | estk = -139.827880105789 | ehbond = -58.2408670903753 | exstk = -25.9861985235663 | ecoaxstk = 0 | edh = 4.81610250695739 | epot = -213.797261672056 | etot = -168.858641291562
+282800  ekin = 22.9311083754778 |  erot = 21.1999561715994 | edyn = 44.1310645470772 | ebond = 6.02310130768176 | eexcv = 0 | estk = -136.203492167481 | ehbond = -56.3041487967547 | exstk = -23.6980745227719 | ecoaxstk = 0 | edh = 4.84156437756319 | epot = -205.341049801762 | etot = -161.209985254685
+282900  ekin = 21.7908692624166 |  erot = 20.3326635068118 | edyn = 42.1235327692284 | ebond = 6.0532356501084 | eexcv = 0 | estk = -136.594044130544 | ehbond = -55.1678996092679 | exstk = -23.8486863178243 | ecoaxstk = 0 | edh = 4.76571704390654 | epot = -204.791677363621 | etot = -162.668144594393
+283000  ekin = 20.4414314506796 |  erot = 21.526464031996 | edyn = 41.9678954826756 | ebond = 6.36410071604405 | eexcv = 0 | estk = -138.518295240647 | ehbond = -58.954019918917 | exstk = -23.8304990094914 | ecoaxstk = 0 | edh = 4.87583434880643 | epot = -210.062879104205 | etot = -168.094983621529
+283100  ekin = 22.5949862614911 |  erot = 21.6132013206406 | edyn = 44.2081875821317 | ebond = 6.25497439338381 | eexcv = 0 | estk = -137.503066075849 | ehbond = -58.088187233901 | exstk = -24.8627225510847 | ecoaxstk = 0 | edh = 4.89986157102715 | epot = -209.299139896424 | etot = -165.090952314292
+283200  ekin = 22.283658871781 |  erot = 24.1312403676848 | edyn = 46.4148992394658 | ebond = 7.38577527413281 | eexcv = 0 | estk = -138.089926470173 | ehbond = -55.4379675518181 | exstk = -23.3498041262093 | ecoaxstk = 0 | edh = 4.92056374945992 | epot = -204.571359124608 | etot = -158.156459885142
+283300  ekin = 20.9858104269501 |  erot = 22.2777868580856 | edyn = 43.2635972850357 | ebond = 8.08931986351079 | eexcv = 0 | estk = -136.019704064916 | ehbond = -58.4640407181784 | exstk = -24.1170996011537 | ecoaxstk = 0 | edh = 4.9210049617325 | epot = -205.590519559004 | etot = -162.326922273969
+283400  ekin = 23.6722567847496 |  erot = 22.4747793007446 | edyn = 46.1470360854942 | ebond = 7.20939854638044 | eexcv = 0 | estk = -136.549109366084 | ehbond = -57.0986941759689 | exstk = -24.0012551289263 | ecoaxstk = 0 | edh = 4.84369954799322 | epot = -205.595960576606 | etot = -159.448924491112
+283500  ekin = 23.9949183271002 |  erot = 24.1441371945273 | edyn = 48.1390555216275 | ebond = 7.82363072986904 | eexcv = 0 | estk = -135.12521583315 | ehbond = -58.1512912170965 | exstk = -24.0320547934221 | ecoaxstk = 0 | edh = 4.85718036053544 | epot = -204.627750753264 | etot = -156.488695231637
+283600  ekin = 24.1844650626972 |  erot = 23.1865845346533 | edyn = 47.3710495973506 | ebond = 8.18382479136474 | eexcv = 0 | estk = -140.205669023324 | ehbond = -55.9299894207877 | exstk = -22.5624149934841 | ecoaxstk = 0 | edh = 4.88407669697633 | epot = -205.630171949255 | etot = -158.259122351904
+283700  ekin = 21.1286767257115 |  erot = 21.9060802670957 | edyn = 43.0347569928073 | ebond = 6.75795487537949 | eexcv = 0 | estk = -135.85280937068 | ehbond = -54.4149456922501 | exstk = -23.6561360448693 | ecoaxstk = 0 | edh = 4.86523856133148 | epot = -202.300697671088 | etot = -159.265940678281
+283800  ekin = 22.9554580686064 |  erot = 21.8547985124203 | edyn = 44.8102565810267 | ebond = 6.06240406463068 | eexcv = 0 | estk = -137.154116494631 | ehbond = -55.2920470995908 | exstk = -24.4925084809661 | ecoaxstk = 0 | edh = 4.86566946839023 | epot = -206.010598542167 | etot = -161.20034196114
+283900  ekin = 21.2206043381947 |  erot = 21.5334152711435 | edyn = 42.7540196093382 | ebond = 8.10281460248329 | eexcv = 0 | estk = -139.227509530104 | ehbond = -53.4496242989046 | exstk = -25.5300821113725 | ecoaxstk = 0 | edh = 4.90618791268284 | epot = -205.198213425215 | etot = -162.444193815877
+284000  ekin = 23.1551466439161 |  erot = 24.3601034058593 | edyn = 47.5152500497754 | ebond = 6.1077002534207 | eexcv = 0 | estk = -136.824873663271 | ehbond = -56.1379118080441 | exstk = -24.3519860436355 | ecoaxstk = 0 | edh = 4.88846832409025 | epot = -206.31860293744 | etot = -158.803352887664
+284100  ekin = 21.2752428872643 |  erot = 23.1122223592332 | edyn = 44.3874652464975 | ebond = 5.85496144566774 | eexcv = 0 | estk = -138.428926468047 | ehbond = -54.7381867381831 | exstk = -24.4794817480847 | ecoaxstk = 0 | edh = 4.89393896865609 | epot = -206.897694539991 | etot = -162.510229293494
+284200  ekin = 20.1418617471919 |  erot = 21.1972966047082 | edyn = 41.3391583519001 | ebond = 7.39083757540684 | eexcv = 0.0814066433836449 | estk = -138.367514798679 | ehbond = -60.691252060217 | exstk = -23.3620309992919 | ecoaxstk = 0 | edh = 4.92801744609701 | epot = -210.020536193301 | etot = -168.681377841401
+284300  ekin = 19.4653916559487 |  erot = 21.4091219079363 | edyn = 40.874513563885 | ebond = 6.02485707924993 | eexcv = 0 | estk = -136.054234011922 | ehbond = -55.7000429230558 | exstk = -24.5277144302324 | ecoaxstk = 0 | edh = 4.9146132176191 | epot = -205.342521068341 | etot = -164.468007504456
+284400  ekin = 21.3518618937895 |  erot = 21.2814523028734 | edyn = 42.6333141966629 | ebond = 7.45720602752548 | eexcv = 0 | estk = -139.657729125003 | ehbond = -59.238722747819 | exstk = -23.989202298952 | ecoaxstk = 0 | edh = 4.92809470606962 | epot = -210.500353438179 | etot = -167.867039241516
+284500  ekin = 21.0252063326906 |  erot = 20.9124180396237 | edyn = 41.9376243723143 | ebond = 7.26626643361605 | eexcv = 0 | estk = -138.123879951472 | ehbond = -56.0704896708522 | exstk = -24.9357041527968 | ecoaxstk = 0 | edh = 4.91355651798535 | epot = -206.950250823519 | etot = -165.012626451205
+284600  ekin = 20.8435059247973 |  erot = 22.994375617685 | edyn = 43.8378815424823 | ebond = 7.1539663399188 | eexcv = 0 | estk = -141.179396258371 | ehbond = -57.3758840927596 | exstk = -24.8250970363892 | ecoaxstk = 0 | edh = 4.90587903103824 | epot = -211.320532016563 | etot = -167.48265047408
+284700  ekin = 20.7474632667439 |  erot = 21.2739449137552 | edyn = 42.0214081804991 | ebond = 6.92787442272889 | eexcv = 0 | estk = -140.51839135165 | ehbond = -58.3903943988401 | exstk = -24.8778523086209 | ecoaxstk = 0 | edh = 4.91215568976529 | epot = -211.946607946616 | etot = -169.925199766117
+284800  ekin = 19.9045535552022 |  erot = 19.743582125399 | edyn = 39.6481356806012 | ebond = 6.35354678126926 | eexcv = 0 | estk = -137.39146058765 | ehbond = -56.8134053451902 | exstk = -24.7184666582596 | ecoaxstk = 0 | edh = 4.88431775367633 | epot = -207.685468056154 | etot = -168.037332375553
+284900  ekin = 21.6500156788695 |  erot = 21.4729570375858 | edyn = 43.1229727164552 | ebond = 6.02315383832053 | eexcv = 0 | estk = -140.26741227042 | ehbond = -53.2109321042551 | exstk = -24.3847842186193 | ecoaxstk = 0 | edh = 4.90018576651348 | epot = -206.939788988461 | etot = -163.816816272005
+285000  ekin = 22.2710348851404 |  erot = 21.8283830727392 | edyn = 44.0994179578797 | ebond = 8.76857338596849 | eexcv = 0 | estk = -143.572541912271 | ehbond = -56.0189974580956 | exstk = -23.3680954201667 | ecoaxstk = 0 | edh = 4.89369365100184 | epot = -209.297367753563 | etot = -165.197949795684
+285100  ekin = 21.9148285331312 |  erot = 21.8637920240369 | edyn = 43.7786205571681 | ebond = 7.82206222076682 | eexcv = 0.199546211806828 | estk = -138.809158365525 | ehbond = -56.2258159622885 | exstk = -26.1415220656686 | ecoaxstk = 0 | edh = 4.87863003622028 | epot = -208.276257924688 | etot = -164.49763736752
+285200  ekin = 21.2087043987731 |  erot = 20.2606954158939 | edyn = 41.469399814667 | ebond = 7.26905634546244 | eexcv = 0 | estk = -138.898744649844 | ehbond = -58.8435263734468 | exstk = -24.2605631024238 | ecoaxstk = 0 | edh = 4.83921019546928 | epot = -209.894567584783 | etot = -168.425167770116
+285300  ekin = 21.2053030642767 |  erot = 22.6942162307293 | edyn = 43.899519295006 | ebond = 5.37847695371461 | eexcv = 0 | estk = -136.486738589581 | ehbond = -59.3052982243026 | exstk = -23.7335651991597 | ecoaxstk = 0 | edh = 4.82175895807139 | epot = -209.325366101257 | etot = -165.425846806251
+285400  ekin = 23.9159673265757 |  erot = 21.7027166886977 | edyn = 45.6186840152734 | ebond = 6.65818150275911 | eexcv = 0 | estk = -139.336081233775 | ehbond = -55.1764499247214 | exstk = -24.7685632414222 | ecoaxstk = 0 | edh = 4.8660876778277 | epot = -207.756825219332 | etot = -162.138141204058
+285500  ekin = 22.3792751459912 |  erot = 23.5097776841747 | edyn = 45.8890528301659 | ebond = 5.88061684569934 | eexcv = 0 | estk = -137.299403719833 | ehbond = -56.1888138194734 | exstk = -24.3278023716736 | ecoaxstk = 0 | edh = 4.85912238086018 | epot = -207.07628068442 | etot = -161.187227854254
+285600  ekin = 21.2015448461731 |  erot = 22.252924619225 | edyn = 43.4544694653981 | ebond = 7.8563270800458 | eexcv = 0 | estk = -137.681122379943 | ehbond = -56.4959114137649 | exstk = -23.2134189941443 | ecoaxstk = 0 | edh = 4.89206469578367 | epot = -204.642061012023 | etot = -161.187591546625
+285700  ekin = 22.0483381413789 |  erot = 20.8054711632173 | edyn = 42.8538093045962 | ebond = 5.95257874644408 | eexcv = 0 | estk = -136.224030836445 | ehbond = -58.3470608599044 | exstk = -25.7077248460989 | ecoaxstk = 0 | edh = 4.70564293046285 | epot = -209.620594865541 | etot = -166.766785560945
+285800  ekin = 19.3216634573859 |  erot = 20.7973420191896 | edyn = 40.1190054765755 | ebond = 7.16703180196975 | eexcv = 0 | estk = -137.773454347484 | ehbond = -56.7598804419478 | exstk = -24.8412891184687 | ecoaxstk = 0 | edh = 4.63517244472009 | epot = -207.572419661211 | etot = -167.453414184635
+285900  ekin = 23.5724033658709 |  erot = 20.7727374587667 | edyn = 44.3451408246376 | ebond = 7.81063011543495 | eexcv = 0 | estk = -138.238007971451 | ehbond = -58.2829746163152 | exstk = -24.4000200593191 | ecoaxstk = 0 | edh = 4.65951877393162 | epot = -208.450853757719 | etot = -164.105712933081
+286000  ekin = 22.4554673459321 |  erot = 22.0463219470505 | edyn = 44.5017892929826 | ebond = 5.67169558912342 | eexcv = 0 | estk = -136.404824480226 | ehbond = -56.8376491252786 | exstk = -25.5430451552437 | ecoaxstk = 0 | edh = 4.7214285423853 | epot = -208.39239462924 | etot = -163.890605336257
+286100  ekin = 24.2432981792123 |  erot = 22.5098088041594 | edyn = 46.7531069833717 | ebond = 6.54138943367341 | eexcv = 0 | estk = -134.826558943746 | ehbond = -57.4298624813196 | exstk = -25.3676014176552 | ecoaxstk = 0 | edh = 4.71741317983215 | epot = -206.365220229216 | etot = -159.612113245844
+286200  ekin = 21.5452079968274 |  erot = 20.4330961207553 | edyn = 41.9783041175827 | ebond = 7.33321652991098 | eexcv = 0 | estk = -133.237646618117 | ehbond = -56.7332934124471 | exstk = -26.0088085547224 | ecoaxstk = 0 | edh = 4.64659745657865 | epot = -203.999934598797 | etot = -162.021630481215
+286300  ekin = 22.1666231835826 |  erot = 22.6986155941912 | edyn = 44.8652387777739 | ebond = 5.95801157881986 | eexcv = 0 | estk = -137.816868061681 | ehbond = -56.576501482432 | exstk = -24.8146306972155 | ecoaxstk = 0 | edh = 4.6172558965432 | epot = -208.632732765965 | etot = -163.767493988191
+286400  ekin = 24.4660801071688 |  erot = 20.2638542210924 | edyn = 44.7299343282612 | ebond = 5.99076890779881 | eexcv = 0 | estk = -138.0024485458 | ehbond = -52.5543629809003 | exstk = -25.5647027204325 | ecoaxstk = 0 | edh = 4.70614792661598 | epot = -205.424597412718 | etot = -160.694663084457
+286500  ekin = 23.6565061977464 |  erot = 23.3061045905236 | edyn = 46.96261078827 | ebond = 6.33109736494751 | eexcv = 0 | estk = -137.710794698465 | ehbond = -56.9244559139348 | exstk = -26.6181345370049 | ecoaxstk = 0 | edh = 4.68961080107321 | epot = -210.232676983384 | etot = -163.270066195114
+286600  ekin = 21.7120701297834 |  erot = 22.9190566652964 | edyn = 44.6311267950798 | ebond = 5.1414523523845 | eexcv = 0 | estk = -137.515931254242 | ehbond = -57.1631577859917 | exstk = -25.523525937388 | ecoaxstk = 0 | edh = 4.77806590704657 | epot = -210.28309671819 | etot = -165.65196992311
+286700  ekin = 19.5984466743849 |  erot = 22.0796023168361 | edyn = 41.678048991221 | ebond = 6.68122435032049 | eexcv = 0 | estk = -136.995579460162 | ehbond = -57.7900584470039 | exstk = -24.3047362941914 | ecoaxstk = 0 | edh = 4.8237082551688 | epot = -207.585441595868 | etot = -165.907392604647
+286800  ekin = 21.1803951491969 |  erot = 22.2849673355 | edyn = 43.4653624846968 | ebond = 6.51610814874842 | eexcv = 0 | estk = -139.198502297366 | ehbond = -56.462342448257 | exstk = -23.3928694383829 | ecoaxstk = 0 | edh = 4.85639730474031 | epot = -207.681208730517 | etot = -164.21584624582
+286900  ekin = 20.8984173323567 |  erot = 20.7207503063721 | edyn = 41.6191676387287 | ebond = 6.86556959357524 | eexcv = 0 | estk = -135.860542942715 | ehbond = -55.8374627273647 | exstk = -23.2832465068419 | ecoaxstk = 0 | edh = 4.90876693592207 | epot = -203.206915647425 | etot = -161.587748008696
+287000  ekin = 22.2453044977847 |  erot = 21.6369180343272 | edyn = 43.882222532112 | ebond = 7.08455816679231 | eexcv = 0 | estk = -137.294174906827 | ehbond = -55.15534950894 | exstk = -25.9607656804728 | ecoaxstk = 0 | edh = 4.8935874486715 | epot = -206.432144480776 | etot = -162.549921948664
+287100  ekin = 22.8977640879941 |  erot = 20.5420763341589 | edyn = 43.439840422153 | ebond = 7.3996512665718 | eexcv = 0 | estk = -137.715441314263 | ehbond = -57.1810115595186 | exstk = -24.4760819602956 | ecoaxstk = 0 | edh = 4.86516601093565 | epot = -207.10771755657 | etot = -163.667877134417
+287200  ekin = 23.2408916703069 |  erot = 22.5077655023995 | edyn = 45.7486571727064 | ebond = 6.31371793982385 | eexcv = 0 | estk = -137.266696535144 | ehbond = -57.5972912274591 | exstk = -23.9649918246215 | ecoaxstk = 0 | edh = 4.90433495736998 | epot = -207.610926690031 | etot = -161.862269517324
+287300  ekin = 19.9347759031399 |  erot = 23.2651572925603 | edyn = 43.1999331957002 | ebond = 9.45104178728917 | eexcv = 0 | estk = -137.82502393098 | ehbond = -52.0491534501746 | exstk = -25.4380574558422 | ecoaxstk = 0 | edh = 4.880774807102 | epot = -200.980418242606 | etot = -157.780485046906
+287400  ekin = 23.1827419647451 |  erot = 21.9577939208464 | edyn = 45.1405358855915 | ebond = 6.00169967562886 | eexcv = 0 | estk = -138.356594252054 | ehbond = -52.5473579950397 | exstk = -23.5542047245368 | ecoaxstk = 0 | edh = 4.93355166389554 | epot = -203.522905632106 | etot = -158.382369746515
+287500  ekin = 22.5991454542357 |  erot = 21.6128789107488 | edyn = 44.2120243649845 | ebond = 6.2725170245026 | eexcv = 0 | estk = -138.834513673673 | ehbond = -52.0303070586251 | exstk = -25.4079484312976 | ecoaxstk = 0 | edh = 4.94254123540266 | epot = -205.05771090369 | etot = -160.845686538705
+287600  ekin = 23.1586058820221 |  erot = 22.8635128687478 | edyn = 46.0221187507699 | ebond = 6.82180981793459 | eexcv = 0 | estk = -136.471116522406 | ehbond = -55.9547201694781 | exstk = -22.705327968561 | ecoaxstk = 0 | edh = 4.96654466780439 | epot = -203.342810174706 | etot = -157.320691423936
+287700  ekin = 22.0251084850367 |  erot = 22.7746956139454 | edyn = 44.7998040989822 | ebond = 5.87667505163912 | eexcv = 0 | estk = -134.670903669857 | ehbond = -54.615709829335 | exstk = -23.7014016553503 | ecoaxstk = 0 | edh = 4.96507963236839 | epot = -202.146260470535 | etot = -157.346456371552
+287800  ekin = 24.523100163806 |  erot = 18.0915705686814 | edyn = 42.6146707324875 | ebond = 6.05484407861582 | eexcv = 0 | estk = -138.360856890789 | ehbond = -53.2572307004844 | exstk = -23.9698078518946 | ecoaxstk = 0 | edh = 4.9724243283162 | epot = -204.560627036236 | etot = -161.945956303749
+287900  ekin = 19.3919143655617 |  erot = 21.7012845820659 | edyn = 41.0931989476276 | ebond = 6.97231210538363 | eexcv = 0 | estk = -137.432871086283 | ehbond = -58.6774735570776 | exstk = -22.9682480126958 | ecoaxstk = 0 | edh = 4.98002827085372 | epot = -207.126252279819 | etot = -166.033053332191
+288000  ekin = 20.7046290829458 |  erot = 21.5753219038829 | edyn = 42.2799509868287 | ebond = 6.69195570719756 | eexcv = 0 | estk = -135.682605874355 | ehbond = -57.58106020999 | exstk = -25.5286054980522 | ecoaxstk = 0 | edh = 4.91273778953564 | epot = -207.187578085664 | etot = -164.907627098836
+288100  ekin = 20.8636754312929 |  erot = 23.4830721862257 | edyn = 44.3467476175186 | ebond = 6.6255125928874 | eexcv = 0 | estk = -137.978817179595 | ehbond = -55.1121117425415 | exstk = -24.1389241401439 | ecoaxstk = 0 | edh = 4.91557063747242 | epot = -205.688769831921 | etot = -161.342022214402
+288200  ekin = 22.0408766656345 |  erot = 22.2876635120258 | edyn = 44.3285401776603 | ebond = 7.21161937226554 | eexcv = 0 | estk = -139.173379731018 | ehbond = -57.2284144422459 | exstk = -25.0311968348952 | ecoaxstk = 0 | edh = 4.9056109040019 | epot = -209.315760731891 | etot = -164.987220554231
+288300  ekin = 22.1307878718124 |  erot = 21.9317489101999 | edyn = 44.0625367820123 | ebond = 6.50558837798195 | eexcv = 0 | estk = -137.598928029516 | ehbond = -58.8785608523335 | exstk = -24.0899125827863 | ecoaxstk = 0 | edh = 4.85710638009603 | epot = -209.204706706558 | etot = -165.142169924546
+288400  ekin = 22.5093859946267 |  erot = 21.888208677052 | edyn = 44.3975946716787 | ebond = 8.14128344855799 | eexcv = 0 | estk = -139.02311591074 | ehbond = -56.0669294217181 | exstk = -22.9335702897346 | ecoaxstk = 0 | edh = 4.73477441248026 | epot = -205.147557761155 | etot = -160.749963089476
+288500  ekin = 22.3627282198284 |  erot = 20.5876004859597 | edyn = 42.9503287057881 | ebond = 6.98884047477468 | eexcv = 0 | estk = -140.089635355708 | ehbond = -56.7191349426162 | exstk = -23.6557929061936 | ecoaxstk = 0 | edh = 4.74192089959206 | epot = -208.733801830151 | etot = -165.783473124363
+288600  ekin = 21.9898280456081 |  erot = 20.124912957176 | edyn = 42.1147410027841 | ebond = 8.0243248974626 | eexcv = 0 | estk = -139.26061846995 | ehbond = -56.1100419754938 | exstk = -24.9574724512974 | ecoaxstk = 0 | edh = 4.77724839786273 | epot = -207.526559601416 | etot = -165.411818598632
+288700  ekin = 20.1162746790693 |  erot = 22.404471224905 | edyn = 42.5207459039743 | ebond = 7.25750920290771 | eexcv = 0 | estk = -136.689862119345 | ehbond = -58.0009849431423 | exstk = -25.403041976773 | ecoaxstk = 0 | edh = 4.75668378242644 | epot = -208.079696053926 | etot = -165.558950149952
+288800  ekin = 20.9573959869052 |  erot = 23.2897833407753 | edyn = 44.2471793276804 | ebond = 7.76137335329838 | eexcv = 0 | estk = -140.80723303333 | ehbond = -57.8980186755123 | exstk = -24.508095233575 | ecoaxstk = 0 | edh = 4.78085196883031 | epot = -210.671121620289 | etot = -166.423942292608
+288900  ekin = 21.0896419753783 |  erot = 21.7012458607511 | edyn = 42.7908878361294 | ebond = 8.3341344104419 | eexcv = 0 | estk = -140.639151936015 | ehbond = -54.8072664639527 | exstk = -24.0655591742591 | ecoaxstk = 0 | edh = 4.84606786040107 | epot = -206.331775303383 | etot = -163.540887467254
+289000  ekin = 24.2398403484595 |  erot = 20.6990936662851 | edyn = 44.9389340147446 | ebond = 8.00867101546242 | eexcv = 0 | estk = -141.714824714736 | ehbond = -55.5585950039303 | exstk = -25.2017805851122 | ecoaxstk = 0 | edh = 4.82173678289619 | epot = -209.64479250542 | etot = -164.705858490676
+289100  ekin = 20.4652429081798 |  erot = 23.5172189558724 | edyn = 43.9824618640523 | ebond = 6.79850852739242 | eexcv = 0 | estk = -140.414794096636 | ehbond = -54.7160710916647 | exstk = -24.7631982576467 | ecoaxstk = 0 | edh = 4.90474264552173 | epot = -208.190812273033 | etot = -164.208350408981
+289200  ekin = 22.3981199324001 |  erot = 22.257735627946 | edyn = 44.6558555603461 | ebond = 6.65795444829352 | eexcv = 0 | estk = -137.60404532663 | ehbond = -54.008671320397 | exstk = -24.8123672502139 | ecoaxstk = 0 | edh = 4.92586290667126 | epot = -204.841266542276 | etot = -160.18541098193
+289300  ekin = 22.3227046756547 |  erot = 21.3025154134025 | edyn = 43.6252200890572 | ebond = 8.32513212605966 | eexcv = 0.0118483866023715 | estk = -138.246098587896 | ehbond = -55.0275025625158 | exstk = -24.7355486767256 | ecoaxstk = 0 | edh = 4.91430386375189 | epot = -204.757865450724 | etot = -161.132645361667
+289400  ekin = 21.7421994662283 |  erot = 19.2850022837777 | edyn = 41.0272017500059 | ebond = 7.88154502113445 | eexcv = 0 | estk = -140.604648481426 | ehbond = -51.8884984007001 | exstk = -24.1273356825107 | ecoaxstk = 0 | edh = 5.01737978959535 | epot = -203.721557753907 | etot = -162.694356003901
+289500  ekin = 22.9336107731255 |  erot = 22.1739555832248 | edyn = 45.1075663563503 | ebond = 6.16032119823719 | eexcv = 0 | estk = -137.561211930849 | ehbond = -52.7804673353636 | exstk = -25.1768786998469 | ecoaxstk = 0 | edh = 4.98493007806755 | epot = -204.373306689754 | etot = -159.265740333404
+289600  ekin = 24.6370419590726 |  erot = 22.1197691445165 | edyn = 46.7568111035891 | ebond = 5.70339852321428 | eexcv = 0 | estk = -139.777261867919 | ehbond = -56.9406015000588 | exstk = -25.0455593916993 | ecoaxstk = 0 | edh = 4.98578537513116 | epot = -211.074238861332 | etot = -164.317427757743
+289700  ekin = 22.4526574430014 |  erot = 25.8162589715549 | edyn = 48.2689164145564 | ebond = 8.06233415320778 | eexcv = 0 | estk = -137.721404733091 | ehbond = -57.1270519419312 | exstk = -23.8483270684941 | ecoaxstk = 0 | edh = 4.98442833763106 | epot = -205.650021252677 | etot = -157.381104838121
+289800  ekin = 21.6412499733573 |  erot = 22.2375165707643 | edyn = 43.8787665441216 | ebond = 6.85826898196294 | eexcv = 0 | estk = -139.978078859045 | ehbond = -55.3649766190286 | exstk = -23.8728127792764 | ecoaxstk = 0 | edh = 4.94286952519585 | epot = -207.414729750191 | etot = -163.53596320607
+289900  ekin = 22.549414913934 |  erot = 24.341314837904 | edyn = 46.890729751838 | ebond = 6.66677481881014 | eexcv = 0 | estk = -138.878252639871 | ehbond = -55.9559097729033 | exstk = -23.8262686837483 | ecoaxstk = 0 | edh = 4.83440287955628 | epot = -207.159253398156 | etot = -160.268523646318
+290000  ekin = 22.256122066419 |  erot = 20.1296928056773 | edyn = 42.3858148720964 | ebond = 6.70588231979374 | eexcv = 0 | estk = -138.262199099149 | ehbond = -53.76445102221 | exstk = -24.3177778696546 | ecoaxstk = 0 | edh = 4.88020960366976 | epot = -204.75833606755 | etot = -162.372521195453
+290100  ekin = 23.6414234974138 |  erot = 22.5643503832402 | edyn = 46.205773880654 | ebond = 6.92760270967827 | eexcv = 0 | estk = -135.532655845734 | ehbond = -55.0165347195189 | exstk = -25.1655169126296 | ecoaxstk = 0 | edh = 4.81828242231434 | epot = -203.968822345889 | etot = -157.763048465235
+290200  ekin = 21.3846193360915 |  erot = 23.2577722209071 | edyn = 44.6423915569986 | ebond = 7.87570736807699 | eexcv = 0 | estk = -137.909996564224 | ehbond = -56.0254479664243 | exstk = -25.2950837763887 | ecoaxstk = 0 | edh = 4.92782688297753 | epot = -206.426994055982 | etot = -161.784602498984
+290300  ekin = 21.2871176231447 |  erot = 19.9335540195576 | edyn = 41.2206716427023 | ebond = 6.9980884107576 | eexcv = 0 | estk = -138.405928012452 | ehbond = -56.3244542919989 | exstk = -25.1156741611131 | ecoaxstk = 0 | edh = 4.97882961920711 | epot = -207.8691384356 | etot = -166.648466792897
+290400  ekin = 20.9108700613894 |  erot = 21.6392335204663 | edyn = 42.5501035818557 | ebond = 7.2336034328219 | eexcv = 0 | estk = -137.832612261758 | ehbond = -54.9662178442929 | exstk = -25.9871326386351 | ecoaxstk = 0 | edh = 4.81913567458727 | epot = -206.733223637277 | etot = -164.183120055421
+290500  ekin = 22.387861015928 |  erot = 24.8265919951721 | edyn = 47.2144530111002 | ebond = 6.61511820620768 | eexcv = 0 | estk = -138.044647389312 | ehbond = -56.4928255332672 | exstk = -24.8878127593719 | ecoaxstk = 0 | edh = 4.75171838943412 | epot = -208.058449086309 | etot = -160.843996075209
+290600  ekin = 20.9120747340644 |  erot = 20.4392582584117 | edyn = 41.3513329924761 | ebond = 6.61691534616477 | eexcv = 0 | estk = -138.589232875694 | ehbond = -54.5255932591405 | exstk = -23.9967756614948 | ecoaxstk = 0 | edh = 4.89107200264709 | epot = -205.603614447517 | etot = -164.252281455041
+290700  ekin = 20.176920132421 |  erot = 21.1576571828774 | edyn = 41.3345773152984 | ebond = 6.79968822238434 | eexcv = 0 | estk = -140.684578298016 | ehbond = -57.3139132948058 | exstk = -24.1121371126402 | ecoaxstk = 0 | edh = 4.92332538171498 | epot = -210.387615101363 | etot = -169.053037786065
+290800  ekin = 21.3555803021802 |  erot = 22.0483839277526 | edyn = 43.4039642299327 | ebond = 7.41427580892166 | eexcv = 0 | estk = -139.673152647432 | ehbond = -55.7487113369883 | exstk = -24.9737587894924 | ecoaxstk = 0 | edh = 4.87911395687292 | epot = -208.102233008118 | etot = -164.698268778185
+290900  ekin = 23.5115905177798 |  erot = 21.0884834842084 | edyn = 44.6000740019882 | ebond = 8.0985852374024 | eexcv = 0 | estk = -138.328149054198 | ehbond = -56.4545790579349 | exstk = -24.8853923971245 | ecoaxstk = 0 | edh = 4.93276111759469 | epot = -206.636774154261 | etot = -162.036700152272
+291000  ekin = 24.2039455707676 |  erot = 21.5617103669382 | edyn = 45.7656559377058 | ebond = 7.90717231008775 | eexcv = 0 | estk = -138.393155093468 | ehbond = -53.25731529648 | exstk = -24.5791357292819 | ecoaxstk = 0 | edh = 4.89669896098843 | epot = -203.425734848154 | etot = -157.660078910448
+291100  ekin = 23.083461467756 |  erot = 20.8042162815305 | edyn = 43.8876777492866 | ebond = 9.01913924144913 | eexcv = 0 | estk = -138.202935163958 | ehbond = -53.6276412740289 | exstk = -24.1046899049791 | ecoaxstk = 0 | edh = 4.90751233166018 | epot = -202.008614769857 | etot = -158.12093702057
+291200  ekin = 21.9556722667807 |  erot = 24.0752013522981 | edyn = 46.0308736190788 | ebond = 6.49781862931582 | eexcv = 0 | estk = -137.53459576488 | ehbond = -52.9960677531153 | exstk = -25.9053508465237 | ecoaxstk = 0 | edh = 4.87694196413081 | epot = -205.061253771073 | etot = -159.030380151994
+291300  ekin = 22.4512354300198 |  erot = 22.1554184414774 | edyn = 44.6066538714972 | ebond = 5.87564230232542 | eexcv = 0 | estk = -139.002274043033 | ehbond = -54.2094597410706 | exstk = -25.1192757327431 | ecoaxstk = 0 | edh = 5.06701425383021 | epot = -207.388352960691 | etot = -162.781699089194
+291400  ekin = 17.3285276386736 |  erot = 20.8976091880034 | edyn = 38.2261368266769 | ebond = 6.62003826860599 | eexcv = 0.0744550575418427 | estk = -137.663283054516 | ehbond = -55.0850862794146 | exstk = -25.7000700148234 | ecoaxstk = 0 | edh = 4.99903360866783 | epot = -206.754912413938 | etot = -168.528775587261
+291500  ekin = 20.3260072922248 |  erot = 23.2662406423433 | edyn = 43.5922479345681 | ebond = 7.21828318404673 | eexcv = 0 | estk = -140.117353821279 | ehbond = -53.843910798927 | exstk = -25.5719114042276 | ecoaxstk = 0 | edh = 4.9286538988345 | epot = -207.386238941553 | etot = -163.793991006984
+291600  ekin = 20.351084766921 |  erot = 22.0668672901696 | edyn = 42.4179520570907 | ebond = 6.80526472693952 | eexcv = 0 | estk = -139.94582633159 | ehbond = -54.4559221687848 | exstk = -24.5860459388835 | ecoaxstk = 0 | edh = 4.95936960369305 | epot = -207.223160108626 | etot = -164.805208051535
+291700  ekin = 23.0247634524241 |  erot = 21.0317904046991 | edyn = 44.0565538571232 | ebond = 6.90848697003143 | eexcv = 0 | estk = -140.243734941181 | ehbond = -60.8264349106956 | exstk = -21.8408856721405 | ecoaxstk = 0 | edh = 4.97119226826063 | epot = -211.031376285725 | etot = -166.974822428601
+291800  ekin = 23.5411669032108 |  erot = 22.0599315112628 | edyn = 45.6010984144735 | ebond = 6.77800945950426 | eexcv = 0 | estk = -142.383946327937 | ehbond = -55.614269738446 | exstk = -22.8192631311646 | ecoaxstk = 0 | edh = 5.00661721792744 | epot = -209.032852520116 | etot = -163.431754105642
+291900  ekin = 21.5277604602525 |  erot = 21.0773182512361 | edyn = 42.6050787114885 | ebond = 6.96233164113189 | eexcv = 0 | estk = -138.553155677754 | ehbond = -54.6713470353902 | exstk = -25.6473448460291 | ecoaxstk = 0 | edh = 4.97477935383632 | epot = -206.934736564205 | etot = -164.329657852716
+292000  ekin = 22.7535940466031 |  erot = 23.0189119686199 | edyn = 45.772506015223 | ebond = 6.65737362774214 | eexcv = 0 | estk = -140.529648664072 | ehbond = -56.8691223740045 | exstk = -23.9878951348931 | ecoaxstk = 0 | edh = 4.95251693843613 | epot = -209.776775606792 | etot = -164.004269591569
+292100  ekin = 20.2755692702732 |  erot = 24.4690239395171 | edyn = 44.7445932097903 | ebond = 8.30806912903806 | eexcv = 0 | estk = -139.92900254009 | ehbond = -55.6818267748435 | exstk = -23.4958450265226 | ecoaxstk = 0 | edh = 4.92268988916661 | epot = -205.875915323251 | etot = -161.131322113461
+292200  ekin = 21.1640185397859 |  erot = 23.5409463929034 | edyn = 44.7049649326893 | ebond = 6.82595889784947 | eexcv = 0 | estk = -138.478825575967 | ehbond = -52.8038443868577 | exstk = -23.8942731572428 | ecoaxstk = 0 | edh = 4.9081494607126 | epot = -203.442834761506 | etot = -158.737869828816
+292300  ekin = 22.0189505406429 |  erot = 24.7279572272519 | edyn = 46.7469077678948 | ebond = 7.37019496816485 | eexcv = 0 | estk = -140.152642561716 | ehbond = -56.2247747899056 | exstk = -23.234228622038 | ecoaxstk = 0 | edh = 4.97890975582082 | epot = -207.262541249674 | etot = -160.515633481779
+292400  ekin = 22.5287271542572 |  erot = 22.272633485232 | edyn = 44.8013606394891 | ebond = 6.82315564632966 | eexcv = 0 | estk = -141.031795184399 | ehbond = -56.5971734479545 | exstk = -23.8050553517937 | ecoaxstk = 0 | edh = 4.95744689752935 | epot = -209.653421440288 | etot = -164.852060800799
+292500  ekin = 22.3241003945116 |  erot = 21.8163273483154 | edyn = 44.140427742827 | ebond = 6.58141922713676 | eexcv = 0.14732858292587 | estk = -141.228176626837 | ehbond = -51.2615393068734 | exstk = -25.6711988167189 | ecoaxstk = 0 | edh = 4.93912783175905 | epot = -206.493039108608 | etot = -162.352611365781
+292600  ekin = 22.6872668085979 |  erot = 21.0958704919915 | edyn = 43.7831373005894 | ebond = 7.40546084610509 | eexcv = 0 | estk = -138.158100336012 | ehbond = -56.4792763162881 | exstk = -24.7413402651649 | ecoaxstk = 0 | edh = 4.93598411587163 | epot = -207.037271955489 | etot = -163.254134654899
+292700  ekin = 21.3299785071201 |  erot = 21.3337585383492 | edyn = 42.6637370454693 | ebond = 8.03138845768994 | eexcv = 0 | estk = -136.721685025086 | ehbond = -57.0557062332241 | exstk = -23.2163514036541 | ecoaxstk = 0 | edh = 4.94457355525756 | epot = -204.017780649017 | etot = -161.354043603547
+292800  ekin = 24.1329914944228 |  erot = 23.7804874485791 | edyn = 47.9134789430019 | ebond = 6.76656270668393 | eexcv = 0 | estk = -135.83848713434 | ehbond = -58.5612604455223 | exstk = -23.0805007330698 | ecoaxstk = 0 | edh = 4.90786156779814 | epot = -205.80582403845 | etot = -157.892345095448
+292900  ekin = 23.9738315552045 |  erot = 23.3410708875434 | edyn = 47.3149024427478 | ebond = 7.07684741353351 | eexcv = 0 | estk = -135.192315028641 | ehbond = -58.7052467800396 | exstk = -23.3825824553586 | ecoaxstk = 0 | edh = 4.93059794518323 | epot = -205.272698905323 | etot = -157.957796462575
+293000  ekin = 22.5574725050184 |  erot = 22.3023567597128 | edyn = 44.8598292647311 | ebond = 6.77197947029835 | eexcv = 0 | estk = -139.747420116345 | ehbond = -55.7909094441136 | exstk = -23.3438820904355 | ecoaxstk = 0 | edh = 4.9738096299331 | epot = -207.136422550662 | etot = -162.276593285931
+293100  ekin = 22.6867777904249 |  erot = 22.3716431076921 | edyn = 45.058420898117 | ebond = 7.31277111144771 | eexcv = 0 | estk = -139.604079939711 | ehbond = -56.3534148451782 | exstk = -23.7130107349832 | ecoaxstk = 0 | edh = 5.04038682194466 | epot = -207.31734758648 | etot = -162.258926688363
+293200  ekin = 22.1073937427287 |  erot = 19.4892600296501 | edyn = 41.5966537723788 | ebond = 7.64401361082505 | eexcv = 0 | estk = -138.774538370071 | ehbond = -55.8571158103641 | exstk = -24.5982810049051 | ecoaxstk = 0 | edh = 5.07053778322914 | epot = -206.515383791286 | etot = -164.918730018908
+293300  ekin = 25.2931168384854 |  erot = 21.1239404398253 | edyn = 46.4170572783106 | ebond = 7.1602346915983 | eexcv = 0 | estk = -140.883942699438 | ehbond = -54.4459003675152 | exstk = -23.9084534725343 | ecoaxstk = 0 | edh = 5.0929208777291 | epot = -206.98514097016 | etot = -160.568083691849
+293400  ekin = 22.9310610545932 |  erot = 21.9008608830465 | edyn = 44.8319219376396 | ebond = 8.20497853739388 | eexcv = 0 | estk = -135.708903488529 | ehbond = -58.5030770139184 | exstk = -24.5111076703727 | ecoaxstk = 0 | edh = 4.99226328246961 | epot = -205.525846352957 | etot = -160.693924415317
+293500  ekin = 20.4083309151532 |  erot = 26.0314882462834 | edyn = 46.4398191614366 | ebond = 6.43597853456864 | eexcv = 0 | estk = -137.66776876636 | ehbond = -57.4084143000813 | exstk = -25.6022252242566 | ecoaxstk = 0 | edh = 4.93150127562146 | epot = -209.310928480508 | etot = -162.871109319071
+293600  ekin = 21.2047932087187 |  erot = 19.9999682645567 | edyn = 41.2047614732754 | ebond = 5.65333348200626 | eexcv = 0 | estk = -139.449253880027 | ehbond = -55.732088174922 | exstk = -23.8089343069792 | ecoaxstk = 0 | edh = 5.04752244080198 | epot = -208.28942043912 | etot = -167.084658965845
+293700  ekin = 20.1103193745682 |  erot = 21.1174239239162 | edyn = 41.2277432984843 | ebond = 7.17444231102935 | eexcv = 0 | estk = -138.405762081559 | ehbond = -57.0346285356072 | exstk = -24.1947030516081 | ecoaxstk = 0 | edh = 4.93510168263873 | epot = -207.525549675107 | etot = -166.297806376622
+293800  ekin = 20.3504041040592 |  erot = 22.4681673049161 | edyn = 42.8185714089753 | ebond = 7.60488274632887 | eexcv = 0 | estk = -138.443343484928 | ehbond = -57.8367828517077 | exstk = -23.6946506149191 | ecoaxstk = 0 | edh = 4.95768136164773 | epot = -207.412212843578 | etot = -164.593641434603
+293900  ekin = 22.2305093205581 |  erot = 21.1896186530903 | edyn = 43.4201279736484 | ebond = 6.26862255857672 | eexcv = 0 | estk = -136.578853375541 | ehbond = -56.2995992170629 | exstk = -24.0797419090969 | ecoaxstk = 0 | edh = 4.92790028941764 | epot = -205.761671653707 | etot = -162.341543680058
+294000  ekin = 24.6130086060029 |  erot = 22.4331956603622 | edyn = 47.046204266365 | ebond = 6.78114022715214 | eexcv = 0 | estk = -138.648340774512 | ehbond = -56.6034052027187 | exstk = -24.0563822300814 | ecoaxstk = 0 | edh = 4.91506359555674 | epot = -207.611924384603 | etot = -160.565720118238
+294100  ekin = 23.1044946157954 |  erot = 21.5614581810632 | edyn = 44.6659527968586 | ebond = 7.51779959776896 | eexcv = 0 | estk = -136.617423046706 | ehbond = -56.3885494161146 | exstk = -23.9256790447547 | ecoaxstk = 0 | edh = 4.88723191823102 | epot = -204.526619991575 | etot = -159.860667194717
+294200  ekin = 22.4603992692703 |  erot = 21.6043138495431 | edyn = 44.0647131188134 | ebond = 6.90183973465998 | eexcv = 0 | estk = -136.702473182305 | ehbond = -55.7154306395221 | exstk = -23.5115931196302 | ecoaxstk = 0 | edh = 4.79105690813663 | epot = -204.236600298661 | etot = -160.171887179847
+294300  ekin = 22.5445956798867 |  erot = 19.2432366567531 | edyn = 41.7878323366397 | ebond = 6.99746656491413 | eexcv = 0 | estk = -139.293482334024 | ehbond = -54.9069420900948 | exstk = -24.9034965911393 | ecoaxstk = 0 | edh = 4.81134011434261 | epot = -207.295114336001 | etot = -165.507281999362
+294400  ekin = 23.4576077412086 |  erot = 21.6074737860871 | edyn = 45.0650815272957 | ebond = 6.63920750630694 | eexcv = 0 | estk = -138.00344057649 | ehbond = -58.0796368641068 | exstk = -25.4325562165025 | ecoaxstk = 0 | edh = 4.79278771862192 | epot = -210.083638432171 | etot = -165.018556904875
+294500  ekin = 19.8994975528959 |  erot = 20.6180084409768 | edyn = 40.5175059938727 | ebond = 6.91454403709176 | eexcv = 0 | estk = -139.589413429827 | ehbond = -58.9931769116727 | exstk = -24.0006871713985 | ecoaxstk = 0 | edh = 4.89896432717745 | epot = -210.769769148629 | etot = -170.252263154756
+294600  ekin = 20.9445150557744 |  erot = 20.879020192037 | edyn = 41.8235352478114 | ebond = 7.07966097682723 | eexcv = 0 | estk = -138.897599750623 | ehbond = -54.5226580573685 | exstk = -24.5056795601859 | ecoaxstk = 0 | edh = 5.02451892171498 | epot = -205.821757469635 | etot = -163.998222221824
+294700  ekin = 23.1351814734024 |  erot = 20.0474901683013 | edyn = 43.1826716417037 | ebond = 6.12411174509511 | eexcv = 0 | estk = -137.692752738928 | ehbond = -56.0801778071675 | exstk = -24.0754505045077 | ecoaxstk = 0 | edh = 5.00942712451784 | epot = -206.71484218099 | etot = -163.532170539286
+294800  ekin = 21.4930675090614 |  erot = 21.5666608174379 | edyn = 43.0597283264993 | ebond = 7.2648591112415 | eexcv = 0 | estk = -138.875413899123 | ehbond = -57.9702986326757 | exstk = -24.1977037540883 | ecoaxstk = 0 | edh = 5.05464654397341 | epot = -208.723910630672 | etot = -165.664182304173
+294900  ekin = 21.5255544990128 |  erot = 21.1386707605022 | edyn = 42.664225259515 | ebond = 6.88884926967341 | eexcv = 0 | estk = -137.853318944078 | ehbond = -58.0549121360728 | exstk = -24.2149458171602 | ecoaxstk = 0 | edh = 4.96041276645316 | epot = -208.273914861184 | etot = -165.609689601669
+295000  ekin = 20.1465556772327 |  erot = 21.3888997692602 | edyn = 41.5354554464929 | ebond = 6.98456721311379 | eexcv = 0 | estk = -138.289355962842 | ehbond = -55.3074431891391 | exstk = -23.3871247084893 | ecoaxstk = 0 | edh = 4.98931253633844 | epot = -205.010044111018 | etot = -163.474588664525
+295100  ekin = 21.7199604989757 |  erot = 22.6656779570964 | edyn = 44.3856384560721 | ebond = 7.14167224469339 | eexcv = 0 | estk = -137.890523053859 | ehbond = -55.2445322130052 | exstk = -24.4957313713668 | ecoaxstk = 0 | edh = 4.94214504925547 | epot = -205.546969344282 | etot = -161.16133088821
+295200  ekin = 22.6184731776033 |  erot = 22.1888983468026 | edyn = 44.8073715244059 | ebond = 7.47456982978031 | eexcv = 0 | estk = -139.628036696675 | ehbond = -59.0129427705516 | exstk = -22.774672475043 | ecoaxstk = 0 | edh = 4.85518828691912 | epot = -209.08589382557 | etot = -164.278522301164
+295300  ekin = 21.8566038648709 |  erot = 22.5113504035643 | edyn = 44.3679542684352 | ebond = 8.2275071649318 | eexcv = 0 | estk = -139.13428620477 | ehbond = -55.739140707485 | exstk = -24.3904745267986 | ecoaxstk = 0 | edh = 4.87402978773074 | epot = -206.162364486391 | etot = -161.794410217956
+295400  ekin = 21.1689193991496 |  erot = 19.5465743402072 | edyn = 40.7154937393568 | ebond = 7.34911884947504 | eexcv = 0 | estk = -137.228206038468 | ehbond = -55.9458292788241 | exstk = -24.7799462760802 | ecoaxstk = 0 | edh = 4.81229306437082 | epot = -205.792569679526 | etot = -165.077075940169
+295500  ekin = 25.1502322875368 |  erot = 22.9916239090449 | edyn = 48.1418561965818 | ebond = 6.16631147914573 | eexcv = 0 | estk = -139.13635817043 | ehbond = -58.729956652087 | exstk = -24.6366159987158 | ecoaxstk = 0 | edh = 4.83840859489908 | epot = -211.498210747188 | etot = -163.356354550606
+295600  ekin = 23.4724668637549 |  erot = 24.4883609988821 | edyn = 47.9608278626369 | ebond = 7.73557032460102 | eexcv = 0 | estk = -137.693621314873 | ehbond = -59.065660428775 | exstk = -23.0956992682517 | ecoaxstk = 0 | edh = 4.82134831333802 | epot = -207.298062373961 | etot = -159.337234511324
+295700  ekin = 24.8129341349752 |  erot = 22.4508664920208 | edyn = 47.263800626996 | ebond = 7.01879119592731 | eexcv = 0 | estk = -139.804982693079 | ehbond = -56.0439074182323 | exstk = -23.6102186888552 | ecoaxstk = 0 | edh = 4.78214132553201 | epot = -207.658176278707 | etot = -160.394375651711
+295800  ekin = 23.3837945813859 |  erot = 22.3815558950044 | edyn = 45.7653504763903 | ebond = 7.37005279888426 | eexcv = 0 | estk = -138.403302387072 | ehbond = -55.5474604320595 | exstk = -25.0620611204549 | ecoaxstk = 0 | edh = 4.77162846342263 | epot = -206.871142677279 | etot = -161.105792200889
+295900  ekin = 22.7479319357078 |  erot = 22.6322213944528 | edyn = 45.3801533301606 | ebond = 7.57666144782072 | eexcv = 0 | estk = -136.351053266662 | ehbond = -57.6025479010459 | exstk = -24.7238463022768 | ecoaxstk = 0 | edh = 4.77802151871466 | epot = -206.32276450345 | etot = -160.942611173289
+296000  ekin = 21.6119591739859 |  erot = 21.2612700284331 | edyn = 42.873229202419 | ebond = 6.25353306039949 | eexcv = 0 | estk = -135.863442102651 | ehbond = -56.9060318591934 | exstk = -24.5747789984206 | ecoaxstk = 0 | edh = 4.75621586714409 | epot = -206.334504032721 | etot = -163.461274830302
+296100  ekin = 23.3585140946991 |  erot = 23.4483444619995 | edyn = 46.8068585566986 | ebond = 4.22857499089019 | eexcv = 0 | estk = -135.485317955864 | ehbond = -54.3363100245177 | exstk = -25.1218274399448 | ecoaxstk = 0 | edh = 4.76729041518673 | epot = -205.947590014249 | etot = -159.140731457551
+296200  ekin = 21.6854344207798 |  erot = 20.8836286732911 | edyn = 42.5690630940709 | ebond = 6.12129239094637 | eexcv = 0 | estk = -134.691639856689 | ehbond = -59.8164567263187 | exstk = -23.5237519292125 | ecoaxstk = 0 | edh = 4.80779020198693 | epot = -207.102765919287 | etot = -164.533702825216
+296300  ekin = 22.0965825558803 |  erot = 21.3591471180775 | edyn = 43.4557296739578 | ebond = 7.00444217140576 | eexcv = 0 | estk = -135.643553906626 | ehbond = -58.0127481539773 | exstk = -23.0670759574069 | ecoaxstk = 0 | edh = 4.90301849671478 | epot = -204.81591734989 | etot = -161.360187675932
+296400  ekin = 23.6906341578801 |  erot = 22.2049412883026 | edyn = 45.8955754461828 | ebond = 8.62607437156991 | eexcv = 0 | estk = -138.635250038451 | ehbond = -58.6654799367621 | exstk = -23.7414316511831 | ecoaxstk = 0 | edh = 4.83038463522175 | epot = -207.585702619604 | etot = -161.690127173422
+296500  ekin = 22.9947728470171 |  erot = 21.5615206641247 | edyn = 44.5562935111418 | ebond = 6.52300939189333 | eexcv = 0 | estk = -137.387294717712 | ehbond = -56.076667622127 | exstk = -25.1970675937104 | ecoaxstk = 0 | edh = 4.80093253071865 | epot = -207.337088010938 | etot = -162.780794499796
+296600  ekin = 23.0322997287428 |  erot = 18.9541251311091 | edyn = 41.9864248598519 | ebond = 7.82244873338908 | eexcv = 0 | estk = -136.099195877339 | ehbond = -56.3762037470804 | exstk = -23.9224156282484 | ecoaxstk = 0 | edh = 4.86685710781874 | epot = -203.70850941146 | etot = -161.722084551608
+296700  ekin = 22.8774506898475 |  erot = 23.2882333147374 | edyn = 46.1656840045849 | ebond = 7.29308591781744 | eexcv = 0 | estk = -136.952479224151 | ehbond = -55.0210118808356 | exstk = -24.6317363714787 | ecoaxstk = 0 | edh = 4.88754728828995 | epot = -204.424594270357 | etot = -158.258910265772
+296800  ekin = 22.5174214266945 |  erot = 22.1937766971574 | edyn = 44.7111981238519 | ebond = 7.05807269124741 | eexcv = 0 | estk = -133.824332648196 | ehbond = -54.2100448209819 | exstk = -23.9042710105871 | ecoaxstk = 0 | edh = 4.87199738607057 | epot = -200.008578402447 | etot = -155.297380278595
+296900  ekin = 23.4786299086302 |  erot = 23.5488074627421 | edyn = 47.0274373713724 | ebond = 7.01416771023951 | eexcv = 0 | estk = -136.140677958502 | ehbond = -54.9849963199614 | exstk = -25.4331806397668 | ecoaxstk = 0 | edh = 4.84521209271209 | epot = -204.699475115279 | etot = -157.672037743906
+297000  ekin = 25.4466571181412 |  erot = 23.6632352568272 | edyn = 49.1098923749684 | ebond = 7.42748829141517 | eexcv = 0 | estk = -139.783106096253 | ehbond = -55.8123297122525 | exstk = -24.7098946056935 | ecoaxstk = 0 | edh = 4.89744826059323 | epot = -207.98039386219 | etot = -158.870501487222
+297100  ekin = 23.1749375187442 |  erot = 25.3147041178803 | edyn = 48.4896416366244 | ebond = 8.43862072803781 | eexcv = 0 | estk = -138.767846896991 | ehbond = -57.5037507619086 | exstk = -22.6427152817954 | ecoaxstk = 0 | edh = 4.8939156162527 | epot = -205.581776596405 | etot = -157.09213495978
+297200  ekin = 19.7550840873234 |  erot = 25.2531059450009 | edyn = 45.0081900323244 | ebond = 7.83088592949477 | eexcv = 0 | estk = -137.73657885097 | ehbond = -55.030949147486 | exstk = -24.7065539083518 | ecoaxstk = 0 | edh = 4.87501807818303 | epot = -204.76817789913 | etot = -159.759987866806
+297300  ekin = 23.9597832776148 |  erot = 22.2719040763943 | edyn = 46.2316873540091 | ebond = 6.06425748998365 | eexcv = 0 | estk = -136.345327225503 | ehbond = -56.6768562667278 | exstk = -24.0719742108424 | ecoaxstk = 0 | edh = 4.88074138421116 | epot = -206.149158828878 | etot = -159.917471474869
+297400  ekin = 24.6814178072062 |  erot = 22.0360022281273 | edyn = 46.7174200353335 | ebond = 7.53220557651427 | eexcv = 0 | estk = -137.207793951891 | ehbond = -58.2442585105482 | exstk = -22.8734166557012 | ecoaxstk = 0 | edh = 4.84737551608953 | epot = -205.945888025537 | etot = -159.228467990203
+297500  ekin = 23.247652314786 |  erot = 19.9355274263232 | edyn = 43.1831797411092 | ebond = 6.76662939011108 | eexcv = 0 | estk = -140.03866434478 | ehbond = -55.6337943857805 | exstk = -23.2365741532672 | ecoaxstk = 0 | edh = 4.85715944421721 | epot = -207.2852440495 | etot = -164.102064308391
+297600  ekin = 17.8927483456867 |  erot = 21.632797376768 | edyn = 39.5255457224547 | ebond = 7.11084588331225 | eexcv = 0 | estk = -133.921388092457 | ehbond = -57.0860014908635 | exstk = -24.8172613655128 | ecoaxstk = 0 | edh = 4.81906533397965 | epot = -203.894739731542 | etot = -164.369194009087
+297700  ekin = 20.4146394467084 |  erot = 21.8690439985109 | edyn = 42.2836834452192 | ebond = 6.92354064148776 | eexcv = 0 | estk = -138.341439131964 | ehbond = -56.2622494761925 | exstk = -24.1742852647757 | ecoaxstk = 0 | edh = 4.86090161492182 | epot = -206.993531616523 | etot = -164.709848171303
+297800  ekin = 21.5915759340727 |  erot = 21.8497849640364 | edyn = 43.4413608981091 | ebond = 7.38761136938591 | eexcv = 0 | estk = -137.763190257767 | ehbond = -56.0938925402943 | exstk = -24.7994414708903 | ecoaxstk = 0 | edh = 4.83180149430471 | epot = -206.437111405261 | etot = -162.995750507152
+297900  ekin = 23.6051707662499 |  erot = 21.4815142287308 | edyn = 45.0866849949807 | ebond = 7.37054739103334 | eexcv = 0 | estk = -138.618427313408 | ehbond = -57.1267444822368 | exstk = -24.3909520360315 | ecoaxstk = 0 | edh = 4.79198119648782 | epot = -207.973595244155 | etot = -162.886910249174
+298000  ekin = 23.0401148910153 |  erot = 24.6617107542195 | edyn = 47.7018256452348 | ebond = 7.6930997876936 | eexcv = 0 | estk = -137.105675127813 | ehbond = -55.8084779997164 | exstk = -26.6181698309385 | ecoaxstk = 0 | edh = 4.75327886673605 | epot = -207.085944304038 | etot = -159.384118658803
+298100  ekin = 23.033695534233 |  erot = 21.3394051366961 | edyn = 44.3731006709291 | ebond = 6.96990158928842 | eexcv = 0 | estk = -133.68986012921 | ehbond = -57.2088591890171 | exstk = -23.8624889068534 | ecoaxstk = 0 | edh = 4.84243364972603 | epot = -202.948872986066 | etot = -158.575772315137
+298200  ekin = 24.7427419652685 |  erot = 24.2711429424237 | edyn = 49.0138849076922 | ebond = 7.5325181217768 | eexcv = 0 | estk = -137.760782855918 | ehbond = -57.0103479168386 | exstk = -23.9859723803573 | ecoaxstk = 0 | edh = 4.84608727668707 | epot = -206.37849775465 | etot = -157.364612846958
+298300  ekin = 24.0616493388763 |  erot = 24.8543551457932 | edyn = 48.9160044846695 | ebond = 5.87851611897642 | eexcv = 0 | estk = -135.495869913437 | ehbond = -57.7372342910404 | exstk = -24.2145589014653 | ecoaxstk = 0 | edh = 4.88341904602006 | epot = -206.685727940946 | etot = -157.769723456277
+298400  ekin = 19.7169159716718 |  erot = 22.8838585959313 | edyn = 42.6007745676031 | ebond = 8.98118813831509 | eexcv = 0 | estk = -138.432086554835 | ehbond = -57.4053560602326 | exstk = -24.5545311449086 | ecoaxstk = 0 | edh = 4.83370975063638 | epot = -206.577075871024 | etot = -163.976301303421
+298500  ekin = 19.3973961014716 |  erot = 19.9779584188947 | edyn = 39.3753545203663 | ebond = 8.92706781605267 | eexcv = 0 | estk = -136.592670722423 | ehbond = -58.0990781089854 | exstk = -25.2243139379219 | ecoaxstk = 0 | edh = 4.8313474721579 | epot = -206.15764748112 | etot = -166.782292960753
+298600  ekin = 22.9857531109896 |  erot = 23.0351636266324 | edyn = 46.020916737622 | ebond = 5.62786093588031 | eexcv = 0 | estk = -134.21461573916 | ehbond = -55.3334231945309 | exstk = -24.8065587372712 | ecoaxstk = 0 | edh = 4.82343597509761 | epot = -203.903300759984 | etot = -157.882384022362
+298700  ekin = 22.7059174885147 |  erot = 20.0234063570031 | edyn = 42.7293238455177 | ebond = 6.27225018167034 | eexcv = 0 | estk = -133.682427739562 | ehbond = -55.4503903872512 | exstk = -24.3102135780248 | ecoaxstk = 0 | edh = 4.83712568123198 | epot = -202.333655841935 | etot = -159.604331996418
+298800  ekin = 22.6691059017215 |  erot = 20.7599437332707 | edyn = 43.4290496349922 | ebond = 6.57929364904481 | eexcv = 0 | estk = -137.955632908865 | ehbond = -58.3536755375649 | exstk = -25.3764233133239 | ecoaxstk = 0 | edh = 4.78060335758318 | epot = -210.325834753125 | etot = -166.896785118133
+298900  ekin = 22.440962064452 |  erot = 22.2056762134548 | edyn = 44.6466382779068 | ebond = 6.82927504130011 | eexcv = 0 | estk = -140.56398432515 | ehbond = -55.5868679792914 | exstk = -24.0286513912987 | ecoaxstk = 0 | edh = 4.89568395941974 | epot = -208.45454469502 | etot = -163.807906417114
+299000  ekin = 20.3972689514063 |  erot = 21.2620096011446 | edyn = 41.6592785525509 | ebond = 5.47473284487416 | eexcv = 0 | estk = -139.090870343429 | ehbond = -53.6615861685996 | exstk = -23.0904109203026 | ecoaxstk = 0 | edh = 4.97401343250979 | epot = -205.394121154947 | etot = -163.734842602396
+299100  ekin = 21.6595658161823 |  erot = 24.8316574750591 | edyn = 46.4912232912415 | ebond = 7.04761376756739 | eexcv = 0 | estk = -142.198955068796 | ehbond = -56.8699840786936 | exstk = -23.4930089554038 | ecoaxstk = 0 | edh = 4.90354755515822 | epot = -210.610786780167 | etot = -164.119563488926
+299200  ekin = 21.8777789989955 |  erot = 23.3326397894687 | edyn = 45.2104187884643 | ebond = 7.73376695225016 | eexcv = 0 | estk = -141.49243655362 | ehbond = -60.0237107859554 | exstk = -22.747699991571 | ecoaxstk = 0 | edh = 4.9097351594635 | epot = -211.620345219433 | etot = -166.409926430968
+299300  ekin = 19.7585096400405 |  erot = 22.3008848858994 | edyn = 42.0593945259399 | ebond = 8.84362757399436 | eexcv = 0 | estk = -140.461827528446 | ehbond = -56.7219021824419 | exstk = -24.1086961547336 | ecoaxstk = 0 | edh = 4.99539797001577 | epot = -207.453400321611 | etot = -165.394005795671
+299400  ekin = 23.1963872992523 |  erot = 23.0974637303535 | edyn = 46.2938510296058 | ebond = 8.43166347673529 | eexcv = 0 | estk = -137.615647043889 | ehbond = -56.8625912977643 | exstk = -24.0698392230449 | ecoaxstk = 0 | edh = 4.96578401759318 | epot = -205.15063007037 | etot = -158.856779040764
+299500  ekin = 21.5766420623615 |  erot = 23.355232697833 | edyn = 44.9318747601945 | ebond = 7.16578234724509 | eexcv = 0 | estk = -136.417497373659 | ehbond = -54.9354460539836 | exstk = -23.539623706779 | ecoaxstk = 0 | edh = 5.02372099778137 | epot = -202.703063789395 | etot = -157.771189029201
+299600  ekin = 23.2833914153643 |  erot = 21.0579081597834 | edyn = 44.3412995751477 | ebond = 7.9925330582201 | eexcv = 0 | estk = -135.543994541643 | ehbond = -55.2782670657226 | exstk = -24.4524980799083 | ecoaxstk = 0 | edh = 4.99691432230255 | epot = -202.285312306751 | etot = -157.944012731603
+299700  ekin = 21.3472390262694 |  erot = 23.7303213830855 | edyn = 45.077560409355 | ebond = 8.33085017111598 | eexcv = 0 | estk = -136.727315402817 | ehbond = -58.4823779285453 | exstk = -24.373658034943 | ecoaxstk = 0 | edh = 5.00945349651274 | epot = -206.243047698677 | etot = -161.165487289322
+299800  ekin = 24.4143288600736 |  erot = 21.5604311397038 | edyn = 45.9747599997774 | ebond = 7.12798223438551 | eexcv = 0 | estk = -138.683423174029 | ehbond = -56.6532369621303 | exstk = -22.9512834779455 | ecoaxstk = 0 | edh = 5.02485963536706 | epot = -206.135101744353 | etot = -160.160341744575
+299900  ekin = 22.9685932624581 |  erot = 20.0710077907517 | edyn = 43.0396010532098 | ebond = 7.96403391940502 | eexcv = 0 | estk = -138.116833654715 | ehbond = -52.4151071857037 | exstk = -24.3325934418001 | ecoaxstk = 0 | edh = 4.98086266955621 | epot = -201.919637693257 | etot = -158.880036640048
+300000  ekin = 25.0390951574532 |  erot = 21.3195422740784 | edyn = 46.3586374315316 | ebond = 5.99179270762479 | eexcv = 0 | estk = -136.891716916151 | ehbond = -56.4500822009533 | exstk = -24.5676886365652 | ecoaxstk = 0 | edh = 4.97648799400147 | epot = -206.941207052043 | etot = -160.582569620511
+300100  ekin = 24.027819787871 |  erot = 20.7333702400847 | edyn = 44.7611900279557 | ebond = 8.41277476230622 | eexcv = 0 | estk = -134.436493624347 | ehbond = -57.7476696144322 | exstk = -23.8774371459158 | ecoaxstk = 0 | edh = 4.96383255756592 | epot = -202.684993064823 | etot = -157.923803036867
+300200  ekin = 22.5940147749856 |  erot = 21.4050704694702 | edyn = 43.9990852444557 | ebond = 6.73771103143774 | eexcv = 0 | estk = -139.137169422788 | ehbond = -55.6135892909001 | exstk = -22.4997378224846 | ecoaxstk = 0 | edh = 5.04764353485947 | epot = -205.465141969876 | etot = -161.46605672542
+300300  ekin = 21.96432992206 |  erot = 22.0562042454369 | edyn = 44.0205341674969 | ebond = 6.16312978226863 | eexcv = 0 | estk = -139.62654323239 | ehbond = -56.4053507610262 | exstk = -23.4081121612387 | ecoaxstk = 0 | edh = 4.98812458595224 | epot = -208.288751786434 | etot = -164.268217618937
+300400  ekin = 23.1912812193693 |  erot = 20.189709836398 | edyn = 43.3809910557673 | ebond = 6.38047324388873 | eexcv = 0 | estk = -140.182019557212 | ehbond = -55.7751185167526 | exstk = -23.4300330156327 | ecoaxstk = 0 | edh = 4.87539516119063 | epot = -208.131302684518 | etot = -164.75031162875
+300500  ekin = 20.7508633114005 |  erot = 23.346721784877 | edyn = 44.0975850962774 | ebond = 6.90593665309575 | eexcv = 0 | estk = -140.02901957152 | ehbond = -54.5522705157597 | exstk = -24.1594585772006 | ecoaxstk = 0 | edh = 4.84687964314566 | epot = -206.987932368239 | etot = -162.890347271961
+300600  ekin = 21.549416100379 |  erot = 20.6654112121278 | edyn = 42.2148273125068 | ebond = 6.89469349650534 | eexcv = 0 | estk = -137.431961590343 | ehbond = -55.1459824978041 | exstk = -23.9588741354431 | ecoaxstk = 0 | edh = 4.90219342098747 | epot = -204.739931306098 | etot = -162.525103993591
+300700  ekin = 22.4789587911582 |  erot = 22.1339207936348 | edyn = 44.612879584793 | ebond = 6.13298310542656 | eexcv = 0 | estk = -138.156125137088 | ehbond = -59.1431968606273 | exstk = -24.1263269530715 | ecoaxstk = 0 | edh = 4.83023382721911 | epot = -210.462432018141 | etot = -165.849552433348
+300800  ekin = 20.6620075951708 |  erot = 22.3399377009441 | edyn = 43.0019452961148 | ebond = 7.56584581423237 | eexcv = 0 | estk = -139.640366520216 | ehbond = -57.4558416148236 | exstk = -24.1829093132697 | ecoaxstk = 0 | edh = 4.88744330639297 | epot = -208.825828327683 | etot = -165.823883031569
+300900  ekin = 23.6648364628253 |  erot = 23.4738452540859 | edyn = 47.1386817169112 | ebond = 8.88814775049491 | eexcv = 0 | estk = -138.591427436524 | ehbond = -55.621966436009 | exstk = -25.3935315081099 | ecoaxstk = 0 | edh = 4.81196141802133 | epot = -205.906816212126 | etot = -158.768134495215
+301000  ekin = 23.8144874532166 |  erot = 22.8722194761386 | edyn = 46.6867069293552 | ebond = 8.05467947338366 | eexcv = 0.000138114859955996 | estk = -135.457569045134 | ehbond = -54.5884073648962 | exstk = -23.5672480994551 | ecoaxstk = 0 | edh = 4.82980254559814 | epot = -200.728604375643 | etot = -154.041897446288
+301100  ekin = 23.5610244381415 |  erot = 26.1991680682219 | edyn = 49.7601925063634 | ebond = 7.43264770552483 | eexcv = 0 | estk = -136.640525241419 | ehbond = -57.88881375353 | exstk = -24.9816880771516 | ecoaxstk = 0 | edh = 4.78778313412999 | epot = -207.290596232445 | etot = -157.530403726082
+301200  ekin = 22.2910202008565 |  erot = 23.1656630442562 | edyn = 45.4566832451127 | ebond = 6.26344439460948 | eexcv = 0 | estk = -138.285788228615 | ehbond = -54.3940263064786 | exstk = -22.5941377447222 | ecoaxstk = 0 | edh = 4.85131911469102 | epot = -204.159188770515 | etot = -158.702505525403
+301300  ekin = 22.548415362342 |  erot = 21.2649225964677 | edyn = 43.8133379588097 | ebond = 6.48911999319301 | eexcv = 0 | estk = -140.367764244435 | ehbond = -54.5075189860757 | exstk = -23.5564082426803 | ecoaxstk = 0 | edh = 4.80112312998864 | epot = -207.141448350009 | etot = -163.328110391199
+301400  ekin = 23.4568077702542 |  erot = 22.3514695582961 | edyn = 45.8082773285503 | ebond = 7.1214972487094 | eexcv = 0 | estk = -139.602818534511 | ehbond = -52.9898635588353 | exstk = -23.0378909699252 | ecoaxstk = 0 | edh = 4.93782120644231 | epot = -203.57125460812 | etot = -157.762977279569
+301500  ekin = 21.5907650786166 |  erot = 22.8688273345658 | edyn = 44.4595924131824 | ebond = 6.14641248258189 | eexcv = 0 | estk = -137.294314794654 | ehbond = -54.6953933879588 | exstk = -23.2513197502615 | ecoaxstk = 0 | edh = 5.01081695217703 | epot = -204.083798498115 | etot = -159.624206084933
+301600  ekin = 24.7183218571529 |  erot = 20.9155825897029 | edyn = 45.6339044468558 | ebond = 7.42911269315821 | eexcv = 0.000482120424341299 | estk = -135.840107669861 | ehbond = -59.0773641523085 | exstk = -24.5250151721867 | ecoaxstk = 0 | edh = 4.90986958087204 | epot = -207.103022599902 | etot = -161.469118153046
+301700  ekin = 24.3164409671734 |  erot = 21.4774250604061 | edyn = 45.7938660275795 | ebond = 6.58668435122061 | eexcv = 0 | estk = -139.179832142413 | ehbond = -53.581316334513 | exstk = -24.6972932417812 | ecoaxstk = 0 | edh = 4.93163711387121 | epot = -205.940120253615 | etot = -160.146254226036
+301800  ekin = 25.469251362152 |  erot = 21.5961212307463 | edyn = 47.0653725928983 | ebond = 6.8394915466136 | eexcv = 0 | estk = -138.923905198952 | ehbond = -55.6355688342023 | exstk = -23.3565228004891 | ecoaxstk = 0 | edh = 4.98404803815733 | epot = -206.092457248873 | etot = -159.027084655974
+301900  ekin = 24.2246960694909 |  erot = 19.1712173078038 | edyn = 43.3959133772947 | ebond = 5.99074308409006 | eexcv = 0 | estk = -137.013454676691 | ehbond = -58.4333227364159 | exstk = -22.2052011914041 | ecoaxstk = 0 | edh = 4.89652350450209 | epot = -206.764712015919 | etot = -163.368798638624
+302000  ekin = 22.3929674273355 |  erot = 24.0050037155302 | edyn = 46.3979711428657 | ebond = 6.35328755736201 | eexcv = 0 | estk = -139.540413016402 | ehbond = -53.2378487210514 | exstk = -23.8191508012007 | ecoaxstk = 0 | edh = 4.88408621141636 | epot = -205.360038769876 | etot = -158.96206762701
+302100  ekin = 23.8870159198022 |  erot = 22.6407018957914 | edyn = 46.5277178155936 | ebond = 6.94269374939159 | eexcv = 0 | estk = -140.059368316764 | ehbond = -56.1704057833627 | exstk = -24.384199414183 | ecoaxstk = 0 | edh = 4.9342718066186 | epot = -208.7370079583 | etot = -162.209290142706
+302200  ekin = 24.0977855331784 |  erot = 21.4028516809271 | edyn = 45.5006372141055 | ebond = 5.86184053343853 | eexcv = 0 | estk = -139.530553696578 | ehbond = -55.7830186559267 | exstk = -26.017079604992 | ecoaxstk = 0 | edh = 4.87085660215526 | epot = -210.597954821903 | etot = -165.097317607798
+302300  ekin = 22.9916105486802 |  erot = 20.4695558408644 | edyn = 43.4611663895447 | ebond = 7.81420216343906 | eexcv = 0 | estk = -137.056589390482 | ehbond = -55.4206148771675 | exstk = -24.0323644519937 | ecoaxstk = 0 | edh = 4.83769230647392 | epot = -203.85767424973 | etot = -160.396507860186
+302400  ekin = 20.7128537329097 |  erot = 22.4416480493519 | edyn = 43.1545017822616 | ebond = 7.23558759576114 | eexcv = 0 | estk = -137.831093939001 | ehbond = -54.4874582460593 | exstk = -24.1463889230602 | ecoaxstk = 0 | edh = 4.84753484774266 | epot = -204.381818664617 | etot = -161.227316882355
+302500  ekin = 24.8333930805591 |  erot = 23.8987010662863 | edyn = 48.7320941468455 | ebond = 5.20878016319591 | eexcv = 0 | estk = -135.789888077561 | ehbond = -60.0942852846087 | exstk = -25.0917255890738 | ecoaxstk = 0 | edh = 4.81122685724657 | epot = -210.955891930801 | etot = -162.223797783955
+302600  ekin = 22.0630631356751 |  erot = 22.6587168725689 | edyn = 44.721780008244 | ebond = 8.66260992178643 | eexcv = 0 | estk = -138.413213043146 | ehbond = -55.8664854717626 | exstk = -23.6979964532973 | ecoaxstk = 0 | edh = 4.89334600094472 | epot = -204.421739045475 | etot = -159.699959037231
+302700  ekin = 23.5906725463887 |  erot = 19.0536140322186 | edyn = 42.6442865786072 | ebond = 8.2354156939504 | eexcv = 0 | estk = -136.462570891891 | ehbond = -55.7104921940675 | exstk = -23.7236198556458 | ecoaxstk = 0 | edh = 4.8503405818845 | epot = -202.810926665769 | etot = -160.166640087162
+302800  ekin = 21.759627969526 |  erot = 23.0144863120541 | edyn = 44.7741142815801 | ebond = 8.12889780126314 | eexcv = 0 | estk = -135.823900634004 | ehbond = -56.0905512584002 | exstk = -26.4768341073074 | ecoaxstk = 0 | edh = 4.80632285679066 | epot = -205.456065341658 | etot = -160.681951060078
+302900  ekin = 19.8119306522188 |  erot = 22.1688363123389 | edyn = 41.9807669645577 | ebond = 6.32208144970372 | eexcv = 0 | estk = -135.841428162487 | ehbond = -58.4356369384733 | exstk = -24.5224451957059 | ecoaxstk = 0 | edh = 4.92138695567489 | epot = -207.556041891287 | etot = -165.57527492673
+303000  ekin = 18.9600276708724 |  erot = 22.823299593856 | edyn = 41.7833272647284 | ebond = 5.32921884028109 | eexcv = 0 | estk = -136.509536981165 | ehbond = -55.2874451626533 | exstk = -24.8993580427777 | ecoaxstk = 0 | edh = 4.86803714341039 | epot = -206.499084202905 | etot = -164.715756938176
+303100  ekin = 22.9328636849468 |  erot = 24.3034322373495 | edyn = 47.2362959222962 | ebond = 6.7752918479465 | eexcv = 0 | estk = -137.612715675843 | ehbond = -56.2516396763826 | exstk = -26.3302151120067 | ecoaxstk = 0 | edh = 4.7679576336705 | epot = -208.651320982616 | etot = -161.415025060319
+303200  ekin = 20.9621165930383 |  erot = 22.792060780865 | edyn = 43.7541773739033 | ebond = 6.81905511228301 | eexcv = 0 | estk = -136.944031354407 | ehbond = -57.1140976554043 | exstk = -23.6362316529284 | ecoaxstk = 0 | edh = 4.69617970685617 | epot = -206.1791258436 | etot = -162.424948469697
+303300  ekin = 21.5323532393036 |  erot = 23.9540479464869 | edyn = 45.4864011857905 | ebond = 6.92409663204469 | eexcv = 0 | estk = -137.405101371959 | ehbond = -56.3405632651296 | exstk = -25.4057607104565 | ecoaxstk = 0 | edh = 4.72803133561933 | epot = -207.499297379881 | etot = -162.012896194091
+303400  ekin = 21.5015154172317 |  erot = 20.0402925202933 | edyn = 41.541807937525 | ebond = 6.76931489374695 | eexcv = 0 | estk = -135.958485428614 | ehbond = -54.8568674621462 | exstk = -25.7701436603627 | ecoaxstk = 0 | edh = 4.70851128843112 | epot = -205.107670368945 | etot = -163.56586243142
+303500  ekin = 23.7411118720617 |  erot = 19.1835597200478 | edyn = 42.9246715921095 | ebond = 7.03649159886308 | eexcv = 0 | estk = -140.685148378743 | ehbond = -57.0916054964273 | exstk = -25.3543004074163 | ecoaxstk = 0 | edh = 4.75312310189308 | epot = -211.34143958183 | etot = -168.416767989721
+303600  ekin = 20.44441240994 |  erot = 23.034011034594 | edyn = 43.4784234445339 | ebond = 7.08831404977376 | eexcv = 0.0224983720028084 | estk = -140.466318708333 | ehbond = -56.145409270372 | exstk = -25.3334650024534 | ecoaxstk = 0 | edh = 4.77549362068861 | epot = -210.058886938694 | etot = -166.58046349416
+303700  ekin = 21.6230680039608 |  erot = 22.2339105237964 | edyn = 43.8569785277572 | ebond = 6.97440891407058 | eexcv = 0 | estk = -139.730939833209 | ehbond = -54.2851275178331 | exstk = -25.6281918685024 | ecoaxstk = 0 | edh = 4.7574035623472 | epot = -207.912446743127 | etot = -164.05546821537
+303800  ekin = 22.9946047496552 |  erot = 22.8211615838852 | edyn = 45.8157663335405 | ebond = 6.6927138111744 | eexcv = 0 | estk = -139.753190344451 | ehbond = -54.8162829058282 | exstk = -23.1866719080299 | ecoaxstk = 0 | edh = 4.86161188882115 | epot = -206.201819458314 | etot = -160.386053124773
+303900  ekin = 26.993949592068 |  erot = 22.0294116482779 | edyn = 49.0233612403459 | ebond = 5.87723201448525 | eexcv = 0 | estk = -138.067060892675 | ehbond = -53.6384562711415 | exstk = -23.7208512530145 | ecoaxstk = 0 | edh = 4.80424273865102 | epot = -204.744893663695 | etot = -155.721532423349
+304000  ekin = 24.8460899026065 |  erot = 22.5794072370064 | edyn = 47.4254971396128 | ebond = 7.00049960719701 | eexcv = 0 | estk = -139.329613377749 | ehbond = -56.6251862491523 | exstk = -23.9876716363378 | ecoaxstk = 0 | edh = 4.79747388787634 | epot = -208.144497768166 | etot = -160.719000628553
+304100  ekin = 23.2999745294868 |  erot = 21.4692449414079 | edyn = 44.7692194708947 | ebond = 6.29249246964591 | eexcv = 0 | estk = -140.895471534441 | ehbond = -57.6103647766279 | exstk = -23.9279412323759 | ecoaxstk = 0 | edh = 4.81718955235427 | epot = -211.324095521445 | etot = -166.55487605055
+304200  ekin = 20.4412216096004 |  erot = 25.0495597765667 | edyn = 45.4907813861671 | ebond = 6.8896053984751 | eexcv = 0 | estk = -141.883418829768 | ehbond = -55.4331515678362 | exstk = -23.3721031109654 | ecoaxstk = 0 | edh = 4.86764975827002 | epot = -208.931418351825 | etot = -163.440636965658
+304300  ekin = 21.7020262391996 |  erot = 21.8377446049874 | edyn = 43.539770844187 | ebond = 6.64592754417075 | eexcv = 0 | estk = -141.449627235322 | ehbond = -58.0149031036142 | exstk = -22.9069771078525 | ecoaxstk = 0 | edh = 4.92539683079564 | epot = -210.800183071822 | etot = -167.260412227635
+304400  ekin = 21.2786577049836 |  erot = 20.406739171036 | edyn = 41.6853968760196 | ebond = 8.3325570626858 | eexcv = 0 | estk = -138.578800149549 | ehbond = -59.6632431224672 | exstk = -23.5299925585449 | ecoaxstk = 0 | edh = 4.86328460683688 | epot = -208.576194161038 | etot = -166.890797285019
+304500  ekin = 21.5685843469129 |  erot = 21.2259439159846 | edyn = 42.7945282628975 | ebond = 7.67036174080531 | eexcv = 0.0980565505388688 | estk = -141.497867270898 | ehbond = -57.9658246648911 | exstk = -23.4270484026119 | ecoaxstk = 0 | edh = 4.86520279240714 | epot = -210.25711925465 | etot = -167.462590991752
+304600  ekin = 19.4769174093512 |  erot = 20.8165409054859 | edyn = 40.2934583148371 | ebond = 6.86862039030223 | eexcv = 0 | estk = -135.924457471075 | ehbond = -55.4139289650685 | exstk = -23.4017808642976 | ecoaxstk = 0 | edh = 4.95883178780311 | epot = -202.912715122335 | etot = -162.619256807498
+304700  ekin = 23.2357370299484 |  erot = 21.8067179750063 | edyn = 45.0424550049547 | ebond = 6.54639076222705 | eexcv = 0 | estk = -138.536950133336 | ehbond = -53.9037922310228 | exstk = -23.6963221342894 | ecoaxstk = 0 | edh = 4.98250968985712 | epot = -204.608164046564 | etot = -159.565709041609
+304800  ekin = 20.4420440160173 |  erot = 24.6746484004628 | edyn = 45.1166924164802 | ebond = 6.80960984367168 | eexcv = 0 | estk = -136.960784210006 | ehbond = -52.8163820949907 | exstk = -23.4075095206417 | ecoaxstk = 0 | edh = 4.99528528938661 | epot = -201.37978069258 | etot = -156.2630882761
+304900  ekin = 22.1525171096739 |  erot = 20.9479233876958 | edyn = 43.1004404973696 | ebond = 7.06099051494887 | eexcv = 0 | estk = -136.944610297466 | ehbond = -56.2989310997902 | exstk = -23.462389399675 | ecoaxstk = 0 | edh = 4.95561238186358 | epot = -204.689327900119 | etot = -161.588887402749
+305000  ekin = 24.8366360731449 |  erot = 21.1733806744424 | edyn = 46.0100167475873 | ebond = 7.70702070436104 | eexcv = 0.102145366253574 | estk = -137.940401026468 | ehbond = -57.5018719651249 | exstk = -23.9889303010238 | ecoaxstk = 0 | edh = 4.97391386168759 | epot = -206.648123360314 | etot = -160.638106612727
+305100  ekin = 22.6591054502517 |  erot = 21.4470994007068 | edyn = 44.1062048509585 | ebond = 6.5929689160515 | eexcv = 0 | estk = -140.378947477862 | ehbond = -53.6837138179983 | exstk = -22.6021563951814 | ecoaxstk = 0 | edh = 5.0309796832256 | epot = -205.040869091764 | etot = -160.934664240806
+305200  ekin = 25.7394511458223 |  erot = 22.9324230417249 | edyn = 48.6718741875472 | ebond = 6.98990374395019 | eexcv = 0 | estk = -137.138184824229 | ehbond = -54.9885877855446 | exstk = -25.2351441463768 | ecoaxstk = 0 | edh = 4.93419601185604 | epot = -205.437817000345 | etot = -156.765942812797
+305300  ekin = 23.6560984695921 |  erot = 20.9789668148363 | edyn = 44.6350652844284 | ebond = 6.49188612408744 | eexcv = 0 | estk = -139.633602275398 | ehbond = -55.0904568523482 | exstk = -24.7208767903375 | ecoaxstk = 0 | edh = 4.96624120987396 | epot = -207.986808584123 | etot = -163.351743299694
+305400  ekin = 20.707033930629 |  erot = 24.6856090998777 | edyn = 45.3926430305067 | ebond = 7.50078171578567 | eexcv = 0 | estk = -137.295211692371 | ehbond = -55.679225312498 | exstk = -23.909345161201 | ecoaxstk = 0 | edh = 4.94579161013386 | epot = -204.437208840151 | etot = -159.044565809644
+305500  ekin = 23.1389733938792 |  erot = 25.062562497492 | edyn = 48.2015358913713 | ebond = 8.50777920593596 | eexcv = 0 | estk = -136.044660037224 | ehbond = -53.7140342732494 | exstk = -25.0416372295542 | ecoaxstk = 0 | edh = 4.88700542979928 | epot = -201.405546904292 | etot = -153.204011012921
+305600  ekin = 23.8107102904243 |  erot = 19.2421907618682 | edyn = 43.0529010522924 | ebond = 7.20360744413899 | eexcv = 0 | estk = -137.47700117336 | ehbond = -54.0717699275047 | exstk = -25.794424434812 | ecoaxstk = 0 | edh = 4.98879045978373 | epot = -205.150797631754 | etot = -162.097896579462
+305700  ekin = 22.8826687822745 |  erot = 25.1142154412655 | edyn = 47.99688422354 | ebond = 10.158112706902 | eexcv = 0 | estk = -137.461806642799 | ehbond = -55.5528188919672 | exstk = -26.1631480624521 | ecoaxstk = 0 | edh = 4.90929952205378 | epot = -204.110361368262 | etot = -156.113477144722
+305800  ekin = 22.1724442002218 |  erot = 19.6223960849438 | edyn = 41.7948402851656 | ebond = 6.07408798495864 | eexcv = 0 | estk = -132.07984486811 | ehbond = -54.8512930495729 | exstk = -23.5815823848493 | ecoaxstk = 0 | edh = 4.94705303887266 | epot = -199.491579278701 | etot = -157.696738993535
+305900  ekin = 19.835163644357 |  erot = 22.4408857549446 | edyn = 42.2760493993016 | ebond = 7.18184886906061 | eexcv = 0 | estk = -136.315880394966 | ehbond = -55.8371974945828 | exstk = -24.4953341230755 | ecoaxstk = 0 | edh = 4.98662231593369 | epot = -204.479940827629 | etot = -162.203891428328
+306000  ekin = 20.802016291413 |  erot = 21.40531167564 | edyn = 42.207327967053 | ebond = 6.32097629244853 | eexcv = 0 | estk = -142.342931836606 | ehbond = -56.0860069851548 | exstk = -23.922500340681 | ecoaxstk = 0 | edh = 5.01705450739023 | epot = -211.013408362603 | etot = -168.80608039555
+306100  ekin = 23.1382564774852 |  erot = 20.5194845432724 | edyn = 43.6577410207577 | ebond = 8.96951314071516 | eexcv = 0 | estk = -137.650574086016 | ehbond = -59.5691270862276 | exstk = -23.632889492517 | ecoaxstk = 0 | edh = 4.90105206982321 | epot = -206.982025454223 | etot = -163.324284433465
+306200  ekin = 21.3304798767733 |  erot = 22.1790722087823 | edyn = 43.5095520855556 | ebond = 8.0238908299365 | eexcv = 0 | estk = -134.89458507357 | ehbond = -54.7839745867125 | exstk = -25.3541921338404 | ecoaxstk = 0 | edh = 4.90364228999733 | epot = -202.105218674189 | etot = -158.595666588634
+306300  ekin = 23.2857118630359 |  erot = 21.6122678966467 | edyn = 44.8979797596826 | ebond = 8.29826523482176 | eexcv = 0.319683303859608 | estk = -138.746107545056 | ehbond = -55.1998932112004 | exstk = -24.3329867346231 | ecoaxstk = 0 | edh = 4.94036818371348 | epot = -204.720670768485 | etot = -159.822691008802
+306400  ekin = 21.8640979178589 |  erot = 21.1364288077474 | edyn = 43.0005267256063 | ebond = 5.51660518342742 | eexcv = 0 | estk = -135.957129690367 | ehbond = -56.8654599652327 | exstk = -24.2402639163086 | ecoaxstk = 0 | edh = 4.90631716844567 | epot = -206.639931220035 | etot = -163.639404494429
+306500  ekin = 22.6751601607562 |  erot = 20.5150051523311 | edyn = 43.1901653130873 | ebond = 8.28741477269885 | eexcv = 0 | estk = -136.040974108751 | ehbond = -54.868120014036 | exstk = -24.9509436013042 | ecoaxstk = 0 | edh = 4.80580498979771 | epot = -202.766817961595 | etot = -159.576652648508
+306600  ekin = 23.9171623118067 |  erot = 22.0525662927608 | edyn = 45.9697286045674 | ebond = 8.24942559492563 | eexcv = 0 | estk = -139.864951019436 | ehbond = -55.2563604549587 | exstk = -23.4848085661871 | ecoaxstk = 0 | edh = 4.87493499824617 | epot = -205.48175944741 | etot = -159.512030842843
+306700  ekin = 22.348076137043 |  erot = 21.913344488214 | edyn = 44.261420625257 | ebond = 7.50939000896871 | eexcv = 0 | estk = -140.365458382754 | ehbond = -54.9250136357296 | exstk = -23.7856173660277 | ecoaxstk = 0 | edh = 4.93112698193026 | epot = -206.635572393613 | etot = -162.374151768356
+306800  ekin = 23.6023418084901 |  erot = 21.1946993153197 | edyn = 44.7970411238098 | ebond = 5.66201227016949 | eexcv = 0 | estk = -138.921734887996 | ehbond = -54.796807967963 | exstk = -24.1361170839761 | ecoaxstk = 0 | edh = 4.95267881793206 | epot = -207.239968851833 | etot = -162.442927728023
+306900  ekin = 20.7114618889769 |  erot = 21.9454075466098 | edyn = 42.6568694355867 | ebond = 7.55831189409945 | eexcv = 0 | estk = -137.547466358495 | ehbond = -55.3400981208148 | exstk = -25.2454895256806 | ecoaxstk = 0 | edh = 4.93145915237803 | epot = -205.643282958513 | etot = -162.986413522927
+307000  ekin = 21.866796387792 |  erot = 20.9628019497797 | edyn = 42.8295983375717 | ebond = 6.6382979330318 | eexcv = 0 | estk = -138.085281887132 | ehbond = -57.3122907204518 | exstk = -23.9672062762647 | ecoaxstk = 0 | edh = 4.94951215163969 | epot = -207.776968799177 | etot = -164.947370461605
+307100  ekin = 21.0652840362409 |  erot = 21.4459636653781 | edyn = 42.511247701619 | ebond = 7.81989473176977 | eexcv = 0 | estk = -138.741558843152 | ehbond = -56.0040979207098 | exstk = -23.5511734747488 | ecoaxstk = 0 | edh = 4.88278413987164 | epot = -205.594151366969 | etot = -163.08290366535
+307200  ekin = 21.6482594742341 |  erot = 22.715498110785 | edyn = 44.3637575850191 | ebond = 5.62913033728415 | eexcv = 0 | estk = -139.113612773559 | ehbond = -57.9103430682456 | exstk = -22.7734788165415 | ecoaxstk = 0 | edh = 4.85213264980781 | epot = -209.316171671254 | etot = -164.952414086235
+307300  ekin = 19.7104307845757 |  erot = 24.2314071799071 | edyn = 43.9418379644828 | ebond = 6.26051858585782 | eexcv = 0 | estk = -140.917813933874 | ehbond = -54.1031282724189 | exstk = -23.6867485369345 | ecoaxstk = 0 | edh = 4.94794275632713 | epot = -207.499229401042 | etot = -163.55739143656
+307400  ekin = 22.8742705074213 |  erot = 20.2685808354214 | edyn = 43.1428513428427 | ebond = 6.42825744394305 | eexcv = 0 | estk = -136.92488845908 | ehbond = -59.8889986971257 | exstk = -25.131217412986 | ecoaxstk = 0 | edh = 4.837150905014 | epot = -210.679696220235 | etot = -167.536844877392
+307500  ekin = 20.1507695685953 |  erot = 19.3749181191303 | edyn = 39.5256876877256 | ebond = 6.03628886760751 | eexcv = 0 | estk = -136.810211777703 | ehbond = -58.8700853909059 | exstk = -23.577939078828 | ecoaxstk = 0 | edh = 4.81338699479035 | epot = -208.408560385039 | etot = -168.882872697313
+307600  ekin = 20.6040072145229 |  erot = 20.107324103316 | edyn = 40.7113313178388 | ebond = 7.39759781780662 | eexcv = 0 | estk = -136.324047460199 | ehbond = -54.4919394482995 | exstk = -25.0831828711599 | ecoaxstk = 0 | edh = 4.82668586959247 | epot = -203.67488609226 | etot = -162.963554774421
+307700  ekin = 22.0630407493714 |  erot = 18.1027610561103 | edyn = 40.1658018054817 | ebond = 6.6681785381781 | eexcv = 0 | estk = -139.072744171638 | ehbond = -54.8542480076123 | exstk = -24.4171356276453 | ecoaxstk = 0 | edh = 4.87330599973678 | epot = -206.802643268981 | etot = -166.636841463499
+307800  ekin = 23.2279743991554 |  erot = 21.642839858249 | edyn = 44.8708142574043 | ebond = 5.22190353983381 | eexcv = 0 | estk = -138.800836899141 | ehbond = -55.4068403418725 | exstk = -25.3575223046639 | ecoaxstk = 0 | edh = 4.86641798045377 | epot = -209.47687802539 | etot = -164.606063767985
+307900  ekin = 22.657624093658 |  erot = 21.9851093688421 | edyn = 44.6427334625001 | ebond = 6.45935995524588 | eexcv = 0 | estk = -137.766531438496 | ehbond = -56.6063013370313 | exstk = -24.0512488854951 | ecoaxstk = 0 | edh = 5.01946016898693 | epot = -206.94526153679 | etot = -162.302528074289
+308000  ekin = 21.9681039360294 |  erot = 20.8430428591976 | edyn = 42.811146795227 | ebond = 7.54860906152537 | eexcv = 0 | estk = -133.191959624103 | ehbond = -57.7461730697081 | exstk = -25.0191524045115 | ecoaxstk = 0 | edh = 4.9411133948376 | epot = -203.467562641959 | etot = -160.656415846732
+308100  ekin = 20.6182464925723 |  erot = 22.7603248677645 | edyn = 43.3785713603367 | ebond = 6.93013295746586 | eexcv = 0.000229263142050167 | estk = -135.974398499102 | ehbond = -59.2963710586363 | exstk = -24.4922728351885 | ecoaxstk = 0 | edh = 4.9046292663431 | epot = -207.928050905976 | etot = -164.549479545639
+308200  ekin = 22.2749986890619 |  erot = 21.7177111848878 | edyn = 43.9927098739497 | ebond = 5.97417856254165 | eexcv = 0 | estk = -134.891602553846 | ehbond = -56.5026793326062 | exstk = -24.4473548309465 | ecoaxstk = 0 | edh = 4.92967312487846 | epot = -204.937785029978 | etot = -160.945075156029
+308300  ekin = 23.7490227254176 |  erot = 22.1980504226854 | edyn = 45.9470731481031 | ebond = 6.4111805913083 | eexcv = 0 | estk = -136.367432610912 | ehbond = -56.8821865344152 | exstk = -22.8931789076318 | ecoaxstk = 0 | edh = 4.8348068021066 | epot = -204.896810659544 | etot = -158.949737511441
+308400  ekin = 23.8710411099995 |  erot = 22.2855072876827 | edyn = 46.1565483976822 | ebond = 5.97761963033435 | eexcv = 0 | estk = -134.089817947736 | ehbond = -57.5919579605611 | exstk = -24.0452431137826 | ecoaxstk = 0 | edh = 4.86985890709651 | epot = -204.879540484649 | etot = -158.722992086966
+308500  ekin = 23.0354051146898 |  erot = 22.6703867750981 | edyn = 45.7057918897879 | ebond = 8.1710537198624 | eexcv = 0 | estk = -135.389606989487 | ehbond = -56.3552494020177 | exstk = -24.7056583937702 | ecoaxstk = 0 | edh = 4.85851209581774 | epot = -203.420948969595 | etot = -157.715157079807
+308600  ekin = 24.5650983182787 |  erot = 24.0097525704126 | edyn = 48.5748508886913 | ebond = 6.17145932193209 | eexcv = 0 | estk = -137.268778903429 | ehbond = -55.7561985061692 | exstk = -23.9187897589014 | ecoaxstk = 0 | edh = 4.90984355382885 | epot = -205.862464292738 | etot = -157.287613404047
+308700  ekin = 25.2226413181568 |  erot = 19.8106308839437 | edyn = 45.0332722021005 | ebond = 5.96562037352377 | eexcv = 0 | estk = -139.865159384971 | ehbond = -56.2625226594257 | exstk = -23.8659161649013 | ecoaxstk = 0 | edh = 4.87073726279873 | epot = -209.157240572975 | etot = -164.123968370875
+308800  ekin = 21.3777461840257 |  erot = 21.4985892261103 | edyn = 42.8763354101359 | ebond = 7.52937460575818 | eexcv = 0 | estk = -137.030554960105 | ehbond = -56.7490152573374 | exstk = -23.7268770379292 | ecoaxstk = 0 | edh = 4.87426489653791 | epot = -205.102807753076 | etot = -162.22647234294
+308900  ekin = 24.0813477460007 |  erot = 21.9374110061459 | edyn = 46.0187587521466 | ebond = 7.15430996756733 | eexcv = 0 | estk = -135.474655586967 | ehbond = -57.5910087748881 | exstk = -25.2012211145734 | ecoaxstk = 0 | edh = 4.86797857619011 | epot = -206.244596932671 | etot = -160.225838180525
+309000  ekin = 23.257906435606 |  erot = 20.4733635578902 | edyn = 43.7312699934962 | ebond = 7.30616984504164 | eexcv = 0 | estk = -136.820621553475 | ehbond = -58.0810353538316 | exstk = -23.5807280000985 | ecoaxstk = 0 | edh = 4.98664410489939 | epot = -206.189570957464 | etot = -162.458300963968
+309100  ekin = 21.2357724663883 |  erot = 21.4734678320231 | edyn = 42.7092402984113 | ebond = 6.48207263440628 | eexcv = 0 | estk = -134.784784351664 | ehbond = -54.3970510895129 | exstk = -24.985143464167 | ecoaxstk = 0 | edh = 4.91377912949679 | epot = -202.77112714144 | etot = -160.061886843029
+309200  ekin = 24.6223847737495 |  erot = 22.1886276374339 | edyn = 46.8110124111834 | ebond = 7.69669155468782 | eexcv = 0 | estk = -138.010998533417 | ehbond = -54.4186491654931 | exstk = -25.3312625582501 | ecoaxstk = 0 | edh = 4.91197840407652 | epot = -205.152240298396 | etot = -158.341227887212
+309300  ekin = 24.0154116198136 |  erot = 26.2386536401321 | edyn = 50.2540652599458 | ebond = 6.86420571979404 | eexcv = 0 | estk = -137.709820992663 | ehbond = -56.7127144347497 | exstk = -24.5196566788615 | ecoaxstk = 0 | edh = 4.77271894733433 | epot = -207.305267439146 | etot = -157.0512021792
+309400  ekin = 23.8038330980742 |  erot = 23.6495994927578 | edyn = 47.453432590832 | ebond = 7.08245024134172 | eexcv = 0 | estk = -135.464835283396 | ehbond = -56.7769445459205 | exstk = -25.0653412876702 | ecoaxstk = 0 | edh = 4.80895425939645 | epot = -205.415716616249 | etot = -157.962284025417
+309500  ekin = 21.0533086109716 |  erot = 22.853611100014 | edyn = 43.9069197109857 | ebond = 5.75366104927373 | eexcv = 0 | estk = -136.20682248254 | ehbond = -54.3869429002484 | exstk = -23.9704886321643 | ecoaxstk = 0 | edh = 4.91970550892936 | epot = -203.890887456749 | etot = -159.983967745764
+309600  ekin = 20.332231355575 |  erot = 22.2755522715302 | edyn = 42.6077836271052 | ebond = 7.41581686815928 | eexcv = 0 | estk = -136.04534051328 | ehbond = -54.2822153809519 | exstk = -24.6690706216322 | ecoaxstk = 0 | edh = 4.87530451416644 | epot = -202.705505133538 | etot = -160.097721506433
+309700  ekin = 22.0684705889193 |  erot = 23.8357215980589 | edyn = 45.9041921869782 | ebond = 5.69839000058041 | eexcv = 0 | estk = -139.367834404011 | ehbond = -53.1440663471516 | exstk = -24.7892944848306 | ecoaxstk = 0 | edh = 4.89927179753856 | epot = -206.703533437874 | etot = -160.799341250896
+309800  ekin = 21.0592257544493 |  erot = 22.2078812020654 | edyn = 43.2671069565147 | ebond = 5.66385510390412 | eexcv = 0 | estk = -139.227475358518 | ehbond = -55.6484443487268 | exstk = -22.8966383168302 | ecoaxstk = 0 | edh = 4.84801286496988 | epot = -207.260690055201 | etot = -163.993583098687
+309900  ekin = 21.96553384396 |  erot = 21.2756358813769 | edyn = 43.2411697253369 | ebond = 7.03622356562485 | eexcv = 0 | estk = -140.352590721899 | ehbond = -57.8025205444413 | exstk = -25.140878254104 | ecoaxstk = 0 | edh = 4.84018818968179 | epot = -211.419577765137 | etot = -168.1784080398
+310000  ekin = 22.7613416738587 |  erot = 20.4057698097988 | edyn = 43.1671114836575 | ebond = 6.05732875247567 | eexcv = 0 | estk = -138.357444453472 | ehbond = -58.7344438355148 | exstk = -25.6657004665091 | ecoaxstk = 0 | edh = 4.82102237466172 | epot = -211.879237628359 | etot = -168.712126144701
+310100  ekin = 23.130389124555 |  erot = 20.9687418334663 | edyn = 44.0991309580213 | ebond = 6.86257819406637 | eexcv = 0 | estk = -139.016725736741 | ehbond = -56.7408579662248 | exstk = -25.2700662952174 | ecoaxstk = 0 | edh = 4.83738494666555 | epot = -209.327686857451 | etot = -165.22855589943
+310200  ekin = 22.2990416051654 |  erot = 21.9353855527102 | edyn = 44.2344271578756 | ebond = 6.97304648588879 | eexcv = 0 | estk = -139.805821428203 | ehbond = -57.5399311743138 | exstk = -24.5331410014412 | ecoaxstk = 0 | edh = 4.87585682908769 | epot = -210.029990288981 | etot = -165.795563131106
+310300  ekin = 23.8718702463012 |  erot = 22.5347772615756 | edyn = 46.4066475078767 | ebond = 6.55217265748288 | eexcv = 0 | estk = -139.140419808472 | ehbond = -56.1659106871124 | exstk = -23.379552207286 | ecoaxstk = 0 | edh = 4.84339665884169 | epot = -207.290313386546 | etot = -160.883665878669
+310400  ekin = 24.4304010982357 |  erot = 22.0045779954046 | edyn = 46.4349790936403 | ebond = 7.24840016822962 | eexcv = 0 | estk = -138.702731878857 | ehbond = -56.5181307034097 | exstk = -23.7544821182478 | ecoaxstk = 0 | edh = 4.85156019241835 | epot = -206.875384339866 | etot = -160.440405246226
+310500  ekin = 20.8002030339611 |  erot = 21.6994784823889 | edyn = 42.49968151635 | ebond = 7.04536154968398 | eexcv = 0 | estk = -138.136580906268 | ehbond = -54.3079525135258 | exstk = -24.7111857133336 | ecoaxstk = 0 | edh = 4.89718452169489 | epot = -205.213173061749 | etot = -162.713491545399
+310600  ekin = 22.5133252804027 |  erot = 20.6881010226664 | edyn = 43.2014263030691 | ebond = 7.89983275298476 | eexcv = 0 | estk = -137.826170738975 | ehbond = -55.6933901004987 | exstk = -23.9023993352859 | ecoaxstk = 0 | edh = 4.92507999952434 | epot = -204.59704742225 | etot = -161.395621119181
+310700  ekin = 22.4076756025544 |  erot = 23.9471750986434 | edyn = 46.3548507011978 | ebond = 8.02080436575274 | eexcv = 0 | estk = -138.038662872521 | ehbond = -57.6869272199979 | exstk = -23.544396792119 | ecoaxstk = 0 | edh = 4.9528784745922 | epot = -206.296304044293 | etot = -159.941453343096
+310800  ekin = 22.0884727754051 |  erot = 22.6482551513998 | edyn = 44.736727926805 | ebond = 7.42852793536698 | eexcv = 0 | estk = -138.034566419342 | ehbond = -55.21880833793 | exstk = -22.9606124367073 | ecoaxstk = 0 | edh = 4.9412028767415 | epot = -203.844256381871 | etot = -159.107528455066
+310900  ekin = 22.988419952656 |  erot = 21.4392945169597 | edyn = 44.4277144696157 | ebond = 6.8947393384286 | eexcv = 9.99036142500785e-05 | estk = -140.678601728336 | ehbond = -57.5710906412838 | exstk = -22.9639202196617 | ecoaxstk = 0 | edh = 4.96569708294388 | epot = -209.353076264295 | etot = -164.925361794679
+311000  ekin = 21.3115940668901 |  erot = 21.2424101577788 | edyn = 42.554004224669 | ebond = 8.48122515382627 | eexcv = 0.000645372997187751 | estk = -142.656411886683 | ehbond = -57.5662782321052 | exstk = -24.0429939512065 | ecoaxstk = 0 | edh = 5.00278622364339 | epot = -210.781027319528 | etot = -168.227023094859
+311100  ekin = 23.3986360392993 |  erot = 19.9620195381636 | edyn = 43.360655577463 | ebond = 5.7456497232947 | eexcv = 0 | estk = -140.356437594961 | ehbond = -58.1496378902573 | exstk = -23.7806552995364 | ecoaxstk = 0 | edh = 4.8877554395626 | epot = -211.653325621898 | etot = -168.292670044435
+311200  ekin = 22.6664829958657 |  erot = 20.8104317972346 | edyn = 43.4769147931003 | ebond = 6.35973426373945 | eexcv = 0 | estk = -138.408797885058 | ehbond = -55.4269854030557 | exstk = -24.7212995690009 | ecoaxstk = 0 | edh = 4.83092609548444 | epot = -207.366422497891 | etot = -163.889507704791
+311300  ekin = 21.0611752502295 |  erot = 21.2088468612255 | edyn = 42.270022111455 | ebond = 5.32686971824392 | eexcv = 0 | estk = -138.910215862065 | ehbond = -54.6963285138767 | exstk = -23.706906195017 | ecoaxstk = 0 | edh = 4.87717304618739 | epot = -207.109407806528 | etot = -164.839385695073
+311400  ekin = 22.0668962021047 |  erot = 21.1906694570402 | edyn = 43.2575656591449 | ebond = 6.52267927406799 | eexcv = 0 | estk = -141.539765023016 | ehbond = -56.4282924191678 | exstk = -23.8403443503411 | ecoaxstk = 0 | edh = 4.95371293451266 | epot = -210.332009583944 | etot = -167.074443924799
+311500  ekin = 22.400334198521 |  erot = 24.3370116262436 | edyn = 46.7373458247646 | ebond = 6.91503489705142 | eexcv = 0 | estk = -142.263123462182 | ehbond = -55.8167082348166 | exstk = -22.561759491856 | ecoaxstk = 0 | edh = 4.93486900386376 | epot = -208.79168728794 | etot = -162.054341463175
+311600  ekin = 22.2471299144634 |  erot = 22.6006979152269 | edyn = 44.8478278296903 | ebond = 8.16320769582962 | eexcv = 0 | estk = -138.406727405898 | ehbond = -57.8841188101493 | exstk = -25.2854956264859 | ecoaxstk = 0 | edh = 4.76529333980439 | epot = -208.647840806899 | etot = -163.800012977209
+311700  ekin = 21.8773176577651 |  erot = 23.1897994207202 | edyn = 45.0671170784854 | ebond = 7.09065639061841 | eexcv = 0 | estk = -137.027355048423 | ehbond = -55.7647350635731 | exstk = -24.5736110388703 | ecoaxstk = 0 | edh = 4.77602871050362 | epot = -205.499016049744 | etot = -160.431898971259
+311800  ekin = 24.76525444827 |  erot = 22.0686483670421 | edyn = 46.8339028153121 | ebond = 7.14878906378957 | eexcv = 0 | estk = -137.476837418129 | ehbond = -57.2711855017976 | exstk = -23.9359229694159 | ecoaxstk = 0 | edh = 4.76796340455629 | epot = -206.767193420997 | etot = -159.933290605685
+311900  ekin = 23.6280005163001 |  erot = 21.2240080451091 | edyn = 44.8520085614092 | ebond = 7.27482280762605 | eexcv = 0 | estk = -137.362102997998 | ehbond = -54.9577864303023 | exstk = -25.3535775951434 | ecoaxstk = 0 | edh = 4.78654354779169 | epot = -205.612100668026 | etot = -160.760092106616
+312000  ekin = 22.1801307802843 |  erot = 22.5206223698192 | edyn = 44.7007531501035 | ebond = 5.35961721140255 | eexcv = 0 | estk = -135.882696459666 | ehbond = -56.7303459487898 | exstk = -25.4033409825452 | ecoaxstk = 0 | edh = 4.79429420002632 | epot = -207.862471979572 | etot = -163.161718829469
+312100  ekin = 19.8111393007001 |  erot = 20.3028146580238 | edyn = 40.1139539587238 | ebond = 7.53710677760569 | eexcv = 0 | estk = -136.919342687024 | ehbond = -60.5883167463068 | exstk = -23.8118847734528 | ecoaxstk = 0 | edh = 4.87703303945302 | epot = -208.905404389725 | etot = -168.791450431001
+312200  ekin = 18.6528632531501 |  erot = 22.1421501807965 | edyn = 40.7950134339466 | ebond = 6.23079407512778 | eexcv = 0 | estk = -139.841094478604 | ehbond = -57.385083209266 | exstk = -24.2098072216831 | ecoaxstk = 0 | edh = 4.83373243264869 | epot = -210.371458401776 | etot = -169.57644496783
+312300  ekin = 20.3518068998266 |  erot = 24.0071765021065 | edyn = 44.3589834019332 | ebond = 6.41483112822272 | eexcv = 0 | estk = -137.39785042203 | ehbond = -56.8370568406384 | exstk = -24.8452884740877 | ecoaxstk = 0 | edh = 4.79243447109989 | epot = -207.872930137433 | etot = -163.5139467355
+312400  ekin = 19.7703461326283 |  erot = 24.876479087725 | edyn = 44.6468252203533 | ebond = 6.95478980252847 | eexcv = 0 | estk = -139.891241238338 | ehbond = -58.0535372767105 | exstk = -24.7208758538488 | ecoaxstk = 0 | edh = 4.80398479380619 | epot = -210.906879772563 | etot = -166.26005455221
+312500  ekin = 25.0943606380374 |  erot = 22.4117696778781 | edyn = 47.5061303159155 | ebond = 6.88383921996847 | eexcv = 0 | estk = -137.675670270706 | ehbond = -58.449047279083 | exstk = -23.4265004968222 | ecoaxstk = 0 | edh = 4.85912448323814 | epot = -207.808254343404 | etot = -160.302124027489
+312600  ekin = 21.9941611353975 |  erot = 19.342526836917 | edyn = 41.3366879723146 | ebond = 6.17258589166471 | eexcv = 0 | estk = -136.864518602505 | ehbond = -55.2513561746258 | exstk = -23.2787981204312 | ecoaxstk = 0 | edh = 4.85916715429088 | epot = -204.362919851606 | etot = -163.026231879292
+312700  ekin = 20.974626328268 |  erot = 22.8593308011011 | edyn = 43.8339571293691 | ebond = 7.27425070636944 | eexcv = 0 | estk = -134.375984318887 | ehbond = -55.7188697424522 | exstk = -26.0392488018498 | ecoaxstk = 0 | edh = 4.77845995013472 | epot = -204.081392206685 | etot = -160.247435077316
+312800  ekin = 22.3884388495219 |  erot = 21.4062743536853 | edyn = 43.7947132032073 | ebond = 8.07041656307533 | eexcv = 0 | estk = -136.119507869429 | ehbond = -55.6488510460324 | exstk = -24.2229100535913 | ecoaxstk = 0 | edh = 4.82542425198889 | epot = -203.095428153988 | etot = -159.300714950781
+312900  ekin = 24.8536521437166 |  erot = 22.1585165207534 | edyn = 47.01216866447 | ebond = 9.72676746613629 | eexcv = 0 | estk = -139.436021820226 | ehbond = -55.2792952175187 | exstk = -23.5763227860371 | ecoaxstk = 0 | edh = 4.80735280050548 | epot = -203.75751955714 | etot = -156.74535089267
+313000  ekin = 21.2981760514893 |  erot = 21.3267172019494 | edyn = 42.6248932534387 | ebond = 6.77624819959941 | eexcv = 0 | estk = -136.151152265485 | ehbond = -55.941923107181 | exstk = -24.5403268160558 | ecoaxstk = 0 | edh = 4.75740322683726 | epot = -205.099750762285 | etot = -162.474857508846
+313100  ekin = 21.2921613390862 |  erot = 21.7749844542349 | edyn = 43.067145793321 | ebond = 5.57831151634414 | eexcv = 0 | estk = -133.96153552317 | ehbond = -56.8780868680132 | exstk = -24.5081336984429 | ecoaxstk = 0 | edh = 4.77407597446213 | epot = -204.99536859882 | etot = -161.928222805499
+313200  ekin = 21.4194616693734 |  erot = 25.3619453630559 | edyn = 46.7814070324293 | ebond = 8.67784351459206 | eexcv = 0 | estk = -135.227798966729 | ehbond = -58.3877157946389 | exstk = -23.1587224840174 | ecoaxstk = 0 | edh = 4.87762141359673 | epot = -203.218772317196 | etot = -156.437365284767
+313300  ekin = 21.0931195475357 |  erot = 18.5374632260452 | edyn = 39.6305827735809 | ebond = 6.54660475355105 | eexcv = 0 | estk = -135.491589557538 | ehbond = -55.3043716922723 | exstk = -23.8429362531351 | ecoaxstk = 0 | edh = 4.83895663212443 | epot = -203.25333611727 | etot = -163.622753343689
+313400  ekin = 22.4894219637414 |  erot = 24.4711659657012 | edyn = 46.9605879294426 | ebond = 6.68317733084044 | eexcv = 0 | estk = -136.926280576594 | ehbond = -59.4357322919384 | exstk = -23.5007827085785 | ecoaxstk = 0 | edh = 4.7262611115731 | epot = -208.453357134698 | etot = -161.492769205255
+313500  ekin = 21.5288043096784 |  erot = 21.5567086334088 | edyn = 43.0855129430873 | ebond = 6.14826194240286 | eexcv = 0 | estk = -134.386607255479 | ehbond = -57.740870441837 | exstk = -25.4803887439104 | ecoaxstk = 0 | edh = 4.73666055657189 | epot = -206.722943942252 | etot = -163.637430999164
+313600  ekin = 23.8872094710805 |  erot = 19.5620517420889 | edyn = 43.4492612131693 | ebond = 6.0272096108362 | eexcv = 0 | estk = -137.064519244132 | ehbond = -54.0838146863643 | exstk = -25.4205422631452 | ecoaxstk = 0 | edh = 4.69925917491302 | epot = -205.842407407892 | etot = -162.393146194723
+313700  ekin = 21.5025933477628 |  erot = 20.6801236325743 | edyn = 42.182716980337 | ebond = 7.96618272848088 | eexcv = 0 | estk = -135.933149687157 | ehbond = -56.0435547064689 | exstk = -25.7642205712978 | ecoaxstk = 0 | edh = 4.72031456532118 | epot = -205.054427671121 | etot = -162.871710690784
+313800  ekin = 21.798423623294 |  erot = 23.3878946275744 | edyn = 45.1863182508684 | ebond = 8.1975533563337 | eexcv = 0 | estk = -138.436207600628 | ehbond = -58.4225041657653 | exstk = -25.5187218887554 | ecoaxstk = 0 | edh = 4.72322108823403 | epot = -209.456659210581 | etot = -164.270340959713
+313900  ekin = 21.0018160166287 |  erot = 20.4071497951154 | edyn = 41.4089658117441 | ebond = 7.52285742729327 | eexcv = 0 | estk = -136.956354900362 | ehbond = -54.4038531439764 | exstk = -24.9247472823679 | ecoaxstk = 0 | edh = 4.80500176019335 | epot = -203.95709613922 | etot = -162.548130327476
+314000  ekin = 21.3606740172388 |  erot = 22.0554612904303 | edyn = 43.4161353076691 | ebond = 8.16925697219866 | eexcv = 0 | estk = -136.61775115406 | ehbond = -58.1327820305279 | exstk = -25.6722295015996 | ecoaxstk = 0 | edh = 4.69884958564694 | epot = -207.554656128342 | etot = -164.138520820673
+314100  ekin = 21.4619286680985 |  erot = 21.7033664301068 | edyn = 43.1652950982053 | ebond = 7.15547388889425 | eexcv = 0 | estk = -138.001397357735 | ehbond = -58.508213620636 | exstk = -25.5370051079371 | ecoaxstk = 0 | edh = 4.69443534765895 | epot = -210.196706849755 | etot = -167.03141175155
+314200  ekin = 20.0903152355872 |  erot = 20.7430202452804 | edyn = 40.8333354808676 | ebond = 7.55326314031641 | eexcv = 0 | estk = -135.83219446524 | ehbond = -57.239717930256 | exstk = -23.4791398527802 | ecoaxstk = 0 | edh = 4.70144032219133 | epot = -204.296348785768 | etot = -163.463013304901
+314300  ekin = 22.9652550074412 |  erot = 22.6937303504645 | edyn = 45.6589853579057 | ebond = 7.14506473999382 | eexcv = 0 | estk = -135.543751652394 | ehbond = -55.9508844347819 | exstk = -25.4581177379434 | ecoaxstk = 0 | edh = 4.65345182410421 | epot = -205.154237261022 | etot = -159.495251903116
+314400  ekin = 19.6709438720367 |  erot = 22.7071791185049 | edyn = 42.3781229905416 | ebond = 6.48997876486314 | eexcv = 0 | estk = -135.411740845712 | ehbond = -58.0479652569363 | exstk = -24.3731798917509 | ecoaxstk = 0 | edh = 4.78740130551938 | epot = -206.555505924017 | etot = -164.177382933475
+314500  ekin = 22.6751182122356 |  erot = 19.0477599890964 | edyn = 41.722878201332 | ebond = 5.90371019887011 | eexcv = 0 | estk = -136.43023056554 | ehbond = -59.4488368579 | exstk = -23.608139214722 | ecoaxstk = 0 | edh = 4.73977478590297 | epot = -208.843721653389 | etot = -167.120843452057
+314600  ekin = 20.3201802723138 |  erot = 23.8368140916467 | edyn = 44.1569943639605 | ebond = 5.97319728902369 | eexcv = 0 | estk = -136.465852696817 | ehbond = -60.6121475978551 | exstk = -24.006652733092 | ecoaxstk = 0 | edh = 4.75636347241468 | epot = -210.355092266326 | etot = -166.198097902365
+314700  ekin = 20.5407713032709 |  erot = 21.319350231072 | edyn = 41.8601215343429 | ebond = 6.2396326845067 | eexcv = 0 | estk = -139.46824332641 | ehbond = -57.4549682826041 | exstk = -24.4276791642196 | ecoaxstk = 0 | edh = 4.79111722232838 | epot = -210.320140866399 | etot = -168.460019332056
+314800  ekin = 21.2157039877118 |  erot = 21.7157128213641 | edyn = 42.9314168090759 | ebond = 6.21543092301097 | eexcv = 0.00386560854294973 | estk = -136.145444986466 | ehbond = -56.17013088464 | exstk = -24.7892511785271 | ecoaxstk = 0 | edh = 4.80455296761028 | epot = -206.080977550468 | etot = -163.149560741393
+314900  ekin = 23.6664920302333 |  erot = 23.3257863066804 | edyn = 46.9922783369137 | ebond = 7.62882310220788 | eexcv = 0 | estk = -138.352791178526 | ehbond = -57.9988030161378 | exstk = -25.4663656391524 | ecoaxstk = 0 | edh = 4.76332422736596 | epot = -209.425812504242 | etot = -162.433534167328
+315000  ekin = 22.738261603045 |  erot = 22.4983791060303 | edyn = 45.2366407090754 | ebond = 6.20023355269422 | eexcv = 0 | estk = -139.613763523637 | ehbond = -54.3549918738341 | exstk = -24.4429201908635 | ecoaxstk = 0 | edh = 4.86416882330017 | epot = -207.347273212341 | etot = -162.110632503265
+315100  ekin = 20.7608020272386 |  erot = 19.9614495395361 | edyn = 40.7222515667747 | ebond = 6.44535701685607 | eexcv = 0 | estk = -140.939421884643 | ehbond = -51.9160637075735 | exstk = -23.9876274723351 | ecoaxstk = 0 | edh = 4.89460911668834 | epot = -205.503146931007 | etot = -164.780895364233
+315200  ekin = 20.780012862486 |  erot = 23.1855958700945 | edyn = 43.9656087325805 | ebond = 7.47120839415936 | eexcv = 0 | estk = -139.286570689848 | ehbond = -54.0003410285443 | exstk = -24.2115564015483 | ecoaxstk = 0 | edh = 4.79732674133668 | epot = -205.229932984445 | etot = -161.264324251864
+315300  ekin = 22.0445122820458 |  erot = 23.5001091896052 | edyn = 45.5446214716509 | ebond = 6.58958333307584 | eexcv = 0 | estk = -141.407807052222 | ehbond = -59.9671154670181 | exstk = -22.2453858504895 | ecoaxstk = 0 | edh = 4.87618860906288 | epot = -212.15453642759 | etot = -166.609914955939
+315400  ekin = 19.9533096822873 |  erot = 20.9721639007434 | edyn = 40.9254735830307 | ebond = 6.05018020720562 | eexcv = 0 | estk = -136.378562464801 | ehbond = -56.9157967508508 | exstk = -23.2520284366129 | ecoaxstk = 0 | edh = 4.88651802783609 | epot = -205.609689417223 | etot = -164.684215834192
+315500  ekin = 20.0181744634255 |  erot = 24.5138098440733 | edyn = 44.5319843074988 | ebond = 5.79259873688022 | eexcv = 0 | estk = -137.845499883534 | ehbond = -58.0510109057206 | exstk = -23.9486484679269 | ecoaxstk = 0 | edh = 4.86625969747388 | epot = -209.186300822827 | etot = -164.654316515328
+315600  ekin = 21.511592317826 |  erot = 25.5165014133254 | edyn = 47.0280937311515 | ebond = 6.8208641552084 | eexcv = 0 | estk = -137.560054793667 | ehbond = -57.9170758765986 | exstk = -23.7824918116772 | ecoaxstk = 0 | edh = 4.80753880366345 | epot = -207.631219523071 | etot = -160.60312579192
+315700  ekin = 21.6707416421754 |  erot = 21.202018874154 | edyn = 42.8727605163294 | ebond = 7.23135954782748 | eexcv = 0 | estk = -136.900837394115 | ehbond = -58.4515009051925 | exstk = -23.6166102912282 | ecoaxstk = 0 | edh = 4.75570028579853 | epot = -206.981888756909 | etot = -164.10912824058
+315800  ekin = 20.3697355053088 |  erot = 21.762244099446 | edyn = 42.1319796047548 | ebond = 6.72368552462284 | eexcv = 0 | estk = -137.269336353403 | ehbond = -60.1029485523978 | exstk = -24.3065062409032 | ecoaxstk = 0 | edh = 4.79594324113872 | epot = -210.159162380942 | etot = -168.027182776187
+315900  ekin = 22.8637043910658 |  erot = 21.872620371703 | edyn = 44.7363247627689 | ebond = 6.75583498980562 | eexcv = 0 | estk = -136.209980927705 | ehbond = -57.377387468442 | exstk = -23.2014198912921 | ecoaxstk = 0 | edh = 4.82360464154544 | epot = -205.209348656088 | etot = -160.47302389332
+316000  ekin = 22.2048202848425 |  erot = 20.8486903577103 | edyn = 43.0535106425528 | ebond = 6.21468327120394 | eexcv = 0 | estk = -137.573078527209 | ehbond = -57.7428003604995 | exstk = -23.5451099655604 | ecoaxstk = 0 | edh = 4.83136309935797 | epot = -207.814942482707 | etot = -164.761431840154
+316100  ekin = 19.1619086792758 |  erot = 22.0873303063831 | edyn = 41.2492389856589 | ebond = 6.2738685240761 | eexcv = 0 | estk = -136.023987756498 | ehbond = -53.6238359340814 | exstk = -25.0531646933264 | ecoaxstk = 0 | edh = 4.80003057193503 | epot = -203.627089287895 | etot = -162.377850302236
+316200  ekin = 20.8633203733906 |  erot = 21.5810469002112 | edyn = 42.4443672736018 | ebond = 6.12125566014693 | eexcv = 0 | estk = -137.551091322789 | ehbond = -56.1241951106634 | exstk = -24.2577703761826 | ecoaxstk = 0 | edh = 4.74643453439432 | epot = -207.065366615094 | etot = -164.620999341492
+316300  ekin = 24.3842313994317 |  erot = 21.385817345072 | edyn = 45.7700487445036 | ebond = 7.87099181879648 | eexcv = 0 | estk = -139.469017061472 | ehbond = -56.0926455670725 | exstk = -22.0876855789096 | ecoaxstk = 0 | edh = 4.72518095142049 | epot = -205.053175437237 | etot = -159.283126692733
+316400  ekin = 20.375512331199 |  erot = 23.5472762720688 | edyn = 43.9227886032678 | ebond = 7.35831579200064 | eexcv = 0 | estk = -136.530977833727 | ehbond = -54.5059707051753 | exstk = -25.7189594495412 | ecoaxstk = 0 | edh = 4.70811479544204 | epot = -204.689477401 | etot = -160.766688797733
+316500  ekin = 20.8296625892475 |  erot = 22.1838825107268 | edyn = 43.0135450999743 | ebond = 6.20794545891965 | eexcv = 0 | estk = -138.579706051025 | ehbond = -55.6061186287779 | exstk = -23.0537323140101 | ecoaxstk = 0 | edh = 4.80422428687231 | epot = -206.227387248021 | etot = -163.213842148047
+316600  ekin = 22.3719956210197 |  erot = 21.0295660546705 | edyn = 43.4015616756903 | ebond = 5.92919936279598 | eexcv = 0 | estk = -138.821200127829 | ehbond = -55.1904056165462 | exstk = -25.4390628675205 | ecoaxstk = 0 | edh = 4.85681032860779 | epot = -208.664658920492 | etot = -165.263097244801
+316700  ekin = 22.6985608121881 |  erot = 22.4340932662007 | edyn = 45.1326540783887 | ebond = 6.42826701475231 | eexcv = 0 | estk = -138.596120939137 | ehbond = -57.9365171167893 | exstk = -23.6361506087615 | ecoaxstk = 0 | edh = 4.92074452351937 | epot = -208.819777126416 | etot = -163.687123048028
+316800  ekin = 22.3256673313547 |  erot = 21.3706947829599 | edyn = 43.6963621143145 | ebond = 5.44639667743319 | eexcv = 0 | estk = -136.388632364329 | ehbond = -56.8246483975415 | exstk = -23.0198926951717 | ecoaxstk = 0 | edh = 4.8363366891583 | epot = -205.950440090451 | etot = -162.254077976137
+316900  ekin = 22.48346065943 |  erot = 21.9704751134243 | edyn = 44.4539357728543 | ebond = 7.29872837472689 | eexcv = 0 | estk = -138.979439061271 | ehbond = -54.4752998589268 | exstk = -23.1883590689515 | ecoaxstk = 0 | edh = 4.9102932927338 | epot = -204.434076321688 | etot = -159.980140548834
+317000  ekin = 20.8693748623733 |  erot = 24.2303447542497 | edyn = 45.099719616623 | ebond = 8.83075222969387 | eexcv = 0 | estk = -138.978003303515 | ehbond = -55.9643602416243 | exstk = -23.4347561318123 | ecoaxstk = 0 | edh = 4.87474986492169 | epot = -204.671617582336 | etot = -159.571897965713
+317100  ekin = 22.9711220364262 |  erot = 21.861562403479 | edyn = 44.8326844399052 | ebond = 7.20590939376817 | eexcv = 0 | estk = -138.729206498289 | ehbond = -55.2514666941835 | exstk = -24.0502738241407 | ecoaxstk = 0 | edh = 4.8349370193551 | epot = -205.99010060349 | etot = -161.157416163585
+317200  ekin = 19.1809398786228 |  erot = 22.8847474725553 | edyn = 42.0656873511781 | ebond = 5.84713246126041 | eexcv = 0 | estk = -135.954757969316 | ehbond = -53.5961982779159 | exstk = -23.8431482401262 | ecoaxstk = 0 | edh = 4.80179442346295 | epot = -202.745177602635 | etot = -160.679490251457
+317300  ekin = 24.3444824801057 |  erot = 22.351165105075 | edyn = 46.6956475851807 | ebond = 6.86842294815481 | eexcv = 0 | estk = -137.041512705745 | ehbond = -57.6006137092332 | exstk = -23.1598070110202 | ecoaxstk = 0 | edh = 4.8843977721306 | epot = -206.049112705713 | etot = -159.353465120532
+317400  ekin = 21.8984354285721 |  erot = 21.5566616216237 | edyn = 43.4550970501958 | ebond = 6.87166392935684 | eexcv = 0 | estk = -136.215673030067 | ehbond = -55.024778046354 | exstk = -24.520113816649 | ecoaxstk = 0 | edh = 4.90017958492709 | epot = -203.988721378787 | etot = -160.533624328591
+317500  ekin = 24.4720438034418 |  erot = 20.9213661964751 | edyn = 45.3934099999169 | ebond = 7.2462010135609 | eexcv = 0 | estk = -141.622638114186 | ehbond = -56.6346171923876 | exstk = -23.7640337947584 | ecoaxstk = 0 | edh = 4.92217143323291 | epot = -209.852916654538 | etot = -164.459506654622
+317600  ekin = 21.8943669641042 |  erot = 20.9902340045267 | edyn = 42.8846009686309 | ebond = 6.99066503555398 | eexcv = 0 | estk = -137.044257054751 | ehbond = -57.1963811231439 | exstk = -23.2534141736538 | ecoaxstk = 0 | edh = 4.88612357049365 | epot = -205.617263745501 | etot = -162.73266277687
+317700  ekin = 20.2029139492335 |  erot = 23.6186692639165 | edyn = 43.8215832131499 | ebond = 7.67888292650851 | eexcv = 0 | estk = -139.698670761592 | ehbond = -58.062263678974 | exstk = -24.8510164725395 | ecoaxstk = 0 | edh = 4.88046988369744 | epot = -210.052598102899 | etot = -166.231014889749
+317800  ekin = 23.2414274946344 |  erot = 20.8006787537002 | edyn = 44.0421062483347 | ebond = 7.38364295419961 | eexcv = 0 | estk = -139.533327773728 | ehbond = -53.0480669909468 | exstk = -25.8151957132792 | ecoaxstk = 0 | edh = 4.87210473315885 | epot = -206.140842790596 | etot = -162.098736542261
+317900  ekin = 22.3704471632951 |  erot = 20.1871598212207 | edyn = 42.5576069845158 | ebond = 8.09026827312579 | eexcv = 0 | estk = -140.756235222002 | ehbond = -54.6320812512288 | exstk = -23.4650709188612 | ecoaxstk = 0 | edh = 4.87371958888884 | epot = -205.889399530077 | etot = -163.331792545562
+318000  ekin = 23.6312677174525 |  erot = 21.513544289924 | edyn = 45.1448120073765 | ebond = 7.33946993381138 | eexcv = 0 | estk = -139.259610475068 | ehbond = -58.0382423680869 | exstk = -24.7778404413388 | ecoaxstk = 0 | edh = 4.91125252637619 | epot = -209.824970824306 | etot = -164.68015881693
+318100  ekin = 19.9992091578882 |  erot = 20.396285452972 | edyn = 40.3954946108602 | ebond = 7.02418230677829 | eexcv = 0 | estk = -137.362770972315 | ehbond = -57.3153552105365 | exstk = -25.5046463552093 | ecoaxstk = 0 | edh = 4.93469220274126 | epot = -208.223898028542 | etot = -167.828403417681
+318200  ekin = 20.9768806607958 |  erot = 21.5176696442326 | edyn = 42.4945503050284 | ebond = 7.31228575764951 | eexcv = 0 | estk = -141.806533980583 | ehbond = -58.3734211977643 | exstk = -23.3329693366267 | ecoaxstk = 0 | edh = 4.94330178686248 | epot = -211.257336970462 | etot = -168.762786665433
+318300  ekin = 19.997812914682 |  erot = 20.8084371342728 | edyn = 40.8062500489548 | ebond = 7.33866835872391 | eexcv = 0 | estk = -139.718126445799 | ehbond = -55.8754941643921 | exstk = -22.8938479860145 | ecoaxstk = 0 | edh = 4.98608817866489 | epot = -206.162712058817 | etot = -165.356462009862
+318400  ekin = 22.3836521886709 |  erot = 20.3519554759926 | edyn = 42.7356076646634 | ebond = 5.43745359677961 | eexcv = 0 | estk = -140.737199071034 | ehbond = -54.747506917534 | exstk = -25.4713832203877 | ecoaxstk = 0 | edh = 4.92425225748929 | epot = -210.594383354687 | etot = -167.858775690023
+318500  ekin = 20.5116109514359 |  erot = 20.0623511156097 | edyn = 40.5739620670456 | ebond = 6.32796490437237 | eexcv = 0 | estk = -137.135200723963 | ehbond = -56.879552869754 | exstk = -22.162811094536 | ecoaxstk = 0 | edh = 4.89441275958032 | epot = -204.955187024301 | etot = -164.381224957255
+318600  ekin = 23.0263280584712 |  erot = 21.3908598370069 | edyn = 44.4171878954782 | ebond = 6.59303553784738 | eexcv = 0 | estk = -141.003321671405 | ehbond = -57.3106084470248 | exstk = -23.7027769972487 | ecoaxstk = 0 | edh = 4.93863324475234 | epot = -210.485038333079 | etot = -166.0678504376
+318700  ekin = 26.2064548945298 |  erot = 23.9195250150215 | edyn = 50.1259799095513 | ebond = 6.84746924013765 | eexcv = 0 | estk = -141.140235288965 | ehbond = -54.2335153273153 | exstk = -25.3944745288662 | ecoaxstk = 0 | edh = 5.01371148903181 | epot = -208.907044415977 | etot = -158.781064506425
+318800  ekin = 22.9598047372931 |  erot = 21.5269722536798 | edyn = 44.4867769909729 | ebond = 7.25750709108603 | eexcv = 0 | estk = -140.210576401887 | ehbond = -55.8964424190836 | exstk = -23.1251079674622 | ecoaxstk = 0 | edh = 4.95351162074325 | epot = -207.021108076604 | etot = -162.534331085631
+318900  ekin = 22.9899341921327 |  erot = 23.7157121793836 | edyn = 46.7056463715163 | ebond = 6.94797644303372 | eexcv = 0 | estk = -144.088211132328 | ehbond = -53.9254811144305 | exstk = -24.0076149755867 | ecoaxstk = 0 | edh = 4.8632745851738 | epot = -210.210056194138 | etot = -163.504409822622
+319000  ekin = 26.4152020693529 |  erot = 22.8632996770782 | edyn = 49.2785017464311 | ebond = 6.72311395313865 | eexcv = 0 | estk = -139.192566970424 | ehbond = -56.6541527768849 | exstk = -21.9831006059804 | ecoaxstk = 0 | edh = 4.81123910056624 | epot = -206.295467299584 | etot = -157.016965553153
+319100  ekin = 23.1695261979705 |  erot = 23.6860706905958 | edyn = 46.8555968885662 | ebond = 7.66127139594518 | eexcv = 0 | estk = -136.790129319858 | ehbond = -57.1978370053264 | exstk = -22.8690381477053 | ecoaxstk = 0 | edh = 4.81283065405332 | epot = -204.382902422891 | etot = -157.527305534325
+319200  ekin = 25.0800077333208 |  erot = 20.9956573326568 | edyn = 46.0756650659776 | ebond = 6.49978046242532 | eexcv = 0 | estk = -135.297936540562 | ehbond = -55.2472177844436 | exstk = -25.2156921896563 | ecoaxstk = 0 | edh = 4.87755497572901 | epot = -204.383511076507 | etot = -158.30784601053
+319300  ekin = 26.271859384766 |  erot = 20.9219950702421 | edyn = 47.1938544550081 | ebond = 6.247479161337 | eexcv = 0 | estk = -136.147289184784 | ehbond = -54.5130428651944 | exstk = -24.639444495725 | ecoaxstk = 0 | edh = 4.85386944734179 | epot = -204.198427937025 | etot = -157.004573482017
+319400  ekin = 22.3178135389747 |  erot = 22.4294493755632 | edyn = 44.7472629145379 | ebond = 7.16061054312125 | eexcv = 0.0200860460517436 | estk = -137.627885091637 | ehbond = -57.2356788790669 | exstk = -23.7297174628302 | ecoaxstk = 0 | edh = 4.90249875775386 | epot = -206.510086086608 | etot = -161.76282317207
+319500  ekin = 25.8783131090977 |  erot = 19.8991678552331 | edyn = 45.7774809643308 | ebond = 6.87584332109937 | eexcv = 0 | estk = -136.220736508114 | ehbond = -57.1950732429944 | exstk = -24.7370877025807 | ecoaxstk = 0 | edh = 4.92034860867383 | epot = -206.356705523916 | etot = -160.579224559585
+319600  ekin = 23.7905316552474 |  erot = 22.1263741654514 | edyn = 45.9169058206989 | ebond = 7.7805235150275 | eexcv = 0 | estk = -136.461526510347 | ehbond = -57.0417742271278 | exstk = -24.1283255144311 | ecoaxstk = 0 | edh = 4.94980838038781 | epot = -204.901294356491 | etot = -158.984388535792
+319700  ekin = 22.7314511088451 |  erot = 24.2798540260975 | edyn = 47.0113051349426 | ebond = 7.73555933987306 | eexcv = 0 | estk = -139.394597609435 | ehbond = -57.588682925199 | exstk = -23.9584088779745 | ecoaxstk = 0 | edh = 4.98187002774827 | epot = -208.224260044987 | etot = -161.212954910045
+319800  ekin = 20.562483578786 |  erot = 21.1673065378158 | edyn = 41.7297901166019 | ebond = 6.45027162350607 | eexcv = 0 | estk = -136.331993532477 | ehbond = -56.3124736125645 | exstk = -23.9748026096907 | ecoaxstk = 0 | edh = 4.98714822654513 | epot = -205.181849904681 | etot = -163.452059788079
+319900  ekin = 21.0427323959012 |  erot = 23.5102941396288 | edyn = 44.55302653553 | ebond = 6.29731067517112 | eexcv = 0 | estk = -135.168196086281 | ehbond = -57.4073226870823 | exstk = -25.5973094032844 | ecoaxstk = 0 | edh = 4.99216642300644 | epot = -206.88335107847 | etot = -162.33032454294
+320000  ekin = 20.8310622419542 |  erot = 21.4431559314685 | edyn = 42.2742181734227 | ebond = 6.24323071663266 | eexcv = 0 | estk = -136.569006682214 | ehbond = -57.3986769880469 | exstk = -24.0472980089682 | ecoaxstk = 0 | edh = 5.1183760378704 | epot = -206.653374924726 | etot = -164.379156751304
+320100  ekin = 22.302129035886 |  erot = 21.7414343212384 | edyn = 44.0435633571244 | ebond = 7.1993290802069 | eexcv = 0 | estk = -136.094599316517 | ehbond = -56.5171530251711 | exstk = -23.8918372755029 | ecoaxstk = 0 | edh = 4.98944728834032 | epot = -204.314813248644 | etot = -160.27124989152
+320200  ekin = 22.4078466023087 |  erot = 20.2417644623878 | edyn = 42.6496110646965 | ebond = 8.02053835755009 | eexcv = 0 | estk = -139.964990668202 | ehbond = -57.0177227181428 | exstk = -22.3848163595541 | ecoaxstk = 0 | edh = 4.95067026399724 | epot = -206.396321124352 | etot = -163.746710059655
+320300  ekin = 21.3960852722299 |  erot = 21.2064369791247 | edyn = 42.6025222513546 | ebond = 7.01372059938166 | eexcv = 0 | estk = -138.244815042948 | ehbond = -56.2115730136857 | exstk = -22.5249327657317 | ecoaxstk = 0 | edh = 4.94558143112016 | epot = -205.022018791864 | etot = -162.419496540509
+320400  ekin = 22.4666868949362 |  erot = 23.5927574237007 | edyn = 46.0594443186369 | ebond = 7.60594487944013 | eexcv = 0 | estk = -139.819785742231 | ehbond = -55.6937738838197 | exstk = -24.0406736043697 | ecoaxstk = 0 | edh = 4.89673573235608 | epot = -207.051552618624 | etot = -160.992108299987
+320500  ekin = 23.2099469740737 |  erot = 22.2828531202625 | edyn = 45.4928000943362 | ebond = 6.57245760969167 | eexcv = 0 | estk = -139.175650107595 | ehbond = -56.9865099948204 | exstk = -22.1816143159094 | ecoaxstk = 0 | edh = 4.90987898443472 | epot = -206.861437824199 | etot = -161.368637729862
+320600  ekin = 22.3056016214502 |  erot = 22.6986252473636 | edyn = 45.0042268688138 | ebond = 7.68522455274777 | eexcv = 0 | estk = -138.949000949808 | ehbond = -53.2347224990141 | exstk = -24.0646519496503 | ecoaxstk = 0 | edh = 4.91098524431197 | epot = -203.652165601413 | etot = -158.647938732599
+320700  ekin = 24.1036211331049 |  erot = 22.0252392842957 | edyn = 46.1288604174006 | ebond = 6.11195375922542 | eexcv = 0 | estk = -138.735304039241 | ehbond = -57.4412498723958 | exstk = -24.4269521767921 | ecoaxstk = 0 | edh = 4.85550746985201 | epot = -209.636044859351 | etot = -163.50718444195
+320800  ekin = 22.0802811095581 |  erot = 22.3311871397698 | edyn = 44.4114682493279 | ebond = 8.68578386484253 | eexcv = 0 | estk = -139.738596159617 | ehbond = -56.2280844913744 | exstk = -23.5655592328666 | ecoaxstk = 0 | edh = 4.94065180399774 | epot = -205.905804215017 | etot = -161.49433596569
+320900  ekin = 22.2664969493697 |  erot = 20.6701957854652 | edyn = 42.9366927348349 | ebond = 6.99678864742307 | eexcv = 0 | estk = -140.309860431291 | ehbond = -53.1787903482944 | exstk = -23.953270855751 | ecoaxstk = 0 | edh = 4.98504744262567 | epot = -205.460085545288 | etot = -162.523392810453
+321000  ekin = 19.8870342689971 |  erot = 20.2013981561301 | edyn = 40.0884324251273 | ebond = 5.72095097213591 | eexcv = 0 | estk = -135.462321861907 | ehbond = -56.737178906045 | exstk = -23.437167529745 | ecoaxstk = 0 | edh = 4.90669726321816 | epot = -205.009020062343 | etot = -164.920587637215
+321100  ekin = 21.6874940607079 |  erot = 22.4404205448864 | edyn = 44.1279146055943 | ebond = 6.48359872184216 | eexcv = 0.00450423632476478 | estk = -137.845233103007 | ehbond = -58.5903242200799 | exstk = -23.7119305161245 | ecoaxstk = 0 | edh = 4.89774280102353 | epot = -208.761642080021 | etot = -164.633727474427
+321200  ekin = 22.0328378692801 |  erot = 21.0428789443892 | edyn = 43.0757168136694 | ebond = 6.51379114145917 | eexcv = 0 | estk = -139.058020639658 | ehbond = -55.479150678539 | exstk = -23.6035579727024 | ecoaxstk = 0 | edh = 4.96126538347297 | epot = -206.665672765967 | etot = -163.589955952298
+321300  ekin = 22.6995585514694 |  erot = 21.5069258992015 | edyn = 44.2064844506709 | ebond = 7.40177981381671 | eexcv = 0 | estk = -136.002157498965 | ehbond = -55.1746975355911 | exstk = -24.6079996824862 | ecoaxstk = 0 | edh = 5.02615748744058 | epot = -203.356917415785 | etot = -159.150432965114
+321400  ekin = 23.6792906930072 |  erot = 20.8867881745052 | edyn = 44.5660788675124 | ebond = 7.32062811693428 | eexcv = 0 | estk = -138.596672462257 | ehbond = -55.1834761668981 | exstk = -23.7647591244085 | ecoaxstk = 0 | edh = 5.02190612355049 | epot = -205.202373513079 | etot = -160.636294645566
+321500  ekin = 23.1683266933453 |  erot = 20.7797566565328 | edyn = 43.9480833498781 | ebond = 6.12995820614948 | eexcv = 0.000399391325261113 | estk = -138.289793244144 | ehbond = -57.9063391039336 | exstk = -23.7963443672174 | ecoaxstk = 0 | edh = 4.93807762644673 | epot = -208.924041491374 | etot = -164.975958141496
+321600  ekin = 23.5889595211114 |  erot = 21.4230305678036 | edyn = 45.011990088915 | ebond = 6.04974384045337 | eexcv = 0 | estk = -139.608521654776 | ehbond = -53.9017767879615 | exstk = -24.9784993503989 | ecoaxstk = 0 | edh = 4.98151534734377 | epot = -207.457538605339 | etot = -162.445548516424
+321700  ekin = 20.9654197756778 |  erot = 23.2505727045443 | edyn = 44.2159924802221 | ebond = 6.24214452236635 | eexcv = 0 | estk = -135.397756730651 | ehbond = -56.4031308520623 | exstk = -23.0179480226443 | ecoaxstk = 0 | edh = 4.95874016466129 | epot = -203.61795091833 | etot = -159.401958438108
+321800  ekin = 23.6495307975107 |  erot = 21.3651780357659 | edyn = 45.0147088332766 | ebond = 6.63275723794484 | eexcv = 0 | estk = -138.284314115166 | ehbond = -53.180562614208 | exstk = -25.2888658345468 | ecoaxstk = 0 | edh = 4.89686609249107 | epot = -205.224119233485 | etot = -160.209410400208
+321900  ekin = 22.8730147322043 |  erot = 22.8642590464632 | edyn = 45.7372737786674 | ebond = 6.08104819776018 | eexcv = 0 | estk = -139.43689246953 | ehbond = -56.0907777417744 | exstk = -25.1359136083805 | ecoaxstk = 0 | edh = 4.84848527125922 | epot = -209.734050350666 | etot = -163.996776571998
+322000  ekin = 21.8227656156963 |  erot = 22.3796324121391 | edyn = 44.2023980278353 | ebond = 6.87498931865443 | eexcv = 0 | estk = -139.151815961916 | ehbond = -57.2334821211897 | exstk = -24.7019015978645 | ecoaxstk = 0 | edh = 4.83543407193978 | epot = -209.376776290375 | etot = -165.17437826254
+322100  ekin = 21.8627047055712 |  erot = 20.4965949872913 | edyn = 42.3592996928625 | ebond = 6.63784539452889 | eexcv = 0.000131025726911436 | estk = -138.204829798421 | ehbond = -55.2796277283596 | exstk = -23.2356053847324 | ecoaxstk = 0 | edh = 4.84876091157244 | epot = -205.233325579685 | etot = -162.874025886822
+322200  ekin = 23.5526051264149 |  erot = 24.4285810820828 | edyn = 47.9811862084977 | ebond = 6.11720699758044 | eexcv = 0 | estk = -138.032689855848 | ehbond = -56.1978163124659 | exstk = -24.1171887300935 | ecoaxstk = 0 | edh = 4.88274269021054 | epot = -207.347745210616 | etot = -159.366559002118
+322300  ekin = 21.2114752085065 |  erot = 22.7190293842538 | edyn = 43.9305045927603 | ebond = 7.78746536481831 | eexcv = 0 | estk = -135.840578466139 | ehbond = -57.1252421684117 | exstk = -23.6972031257647 | ecoaxstk = 0 | edh = 4.8616089656978 | epot = -204.013949429799 | etot = -160.083444837039
+322400  ekin = 23.4494673894047 |  erot = 20.3587098732204 | edyn = 43.8081772626252 | ebond = 5.56939050391792 | eexcv = 0 | estk = -136.360125013446 | ehbond = -57.004519577981 | exstk = -22.8660572311644 | ecoaxstk = 0 | edh = 4.83416806727311 | epot = -205.8271432514 | etot = -162.018965988775
+322500  ekin = 22.5208055844572 |  erot = 20.9114623062916 | edyn = 43.4322678907488 | ebond = 6.44410423685119 | eexcv = 0 | estk = -138.342127663714 | ehbond = -55.7168199136787 | exstk = -23.7841267170166 | ecoaxstk = 0 | edh = 4.90360348351067 | epot = -206.495366574047 | etot = -163.063098683299
+322600  ekin = 23.5076815270455 |  erot = 20.9590838058016 | edyn = 44.4667653328471 | ebond = 7.61701762116064 | eexcv = 0 | estk = -136.095383477081 | ehbond = -55.9871034446883 | exstk = -24.6258892041902 | ecoaxstk = 0 | edh = 4.87991764417073 | epot = -204.211440860628 | etot = -159.744675527781
+322700  ekin = 23.0478492148947 |  erot = 23.2306341069932 | edyn = 46.2784833218879 | ebond = 5.55528557774123 | eexcv = 0 | estk = -136.911497956967 | ehbond = -55.5130526334651 | exstk = -23.2806265221074 | ecoaxstk = 0 | edh = 4.84627671103635 | epot = -205.303614823762 | etot = -159.025131501874
+322800  ekin = 22.3290525948929 |  erot = 22.0251117698033 | edyn = 44.3541643646963 | ebond = 6.37715469662681 | eexcv = 0 | estk = -136.688761441274 | ehbond = -56.3357875580681 | exstk = -24.9034528725511 | ecoaxstk = 0 | edh = 4.82071747520091 | epot = -206.730129700066 | etot = -162.375965335369
+322900  ekin = 24.1225742415941 |  erot = 24.6806247512779 | edyn = 48.803198992872 | ebond = 7.96513940113463 | eexcv = 0 | estk = -135.863366574559 | ehbond = -56.3336870099938 | exstk = -26.1799876027887 | ecoaxstk = 0 | edh = 4.77492884248246 | epot = -205.636972943725 | etot = -156.833773950853
+323000  ekin = 21.7359249422974 |  erot = 21.9378469932103 | edyn = 43.6737719355077 | ebond = 6.95324444833362 | eexcv = 0 | estk = -135.999766668634 | ehbond = -56.1204039303298 | exstk = -26.4759193543003 | ecoaxstk = 0 | edh = 4.76291724853049 | epot = -206.8799282564 | etot = -163.206156320892
+323100  ekin = 24.3036776733256 |  erot = 22.7973804013017 | edyn = 47.1010580746273 | ebond = 7.56200416142604 | eexcv = 0 | estk = -136.513467974819 | ehbond = -57.5415175877711 | exstk = -25.0680583753751 | ecoaxstk = 0 | edh = 4.72774307447739 | epot = -206.833296702062 | etot = -159.732238627434
+323200  ekin = 21.9258577737171 |  erot = 20.3701402488953 | edyn = 42.2959980226124 | ebond = 6.48758206236725 | eexcv = 0 | estk = -136.25982591814 | ehbond = -53.886837550289 | exstk = -24.8922408565201 | ecoaxstk = 0 | edh = 4.69762514145125 | epot = -203.85369712113 | etot = -161.557699098518
+323300  ekin = 22.2619232230487 |  erot = 22.1280788840492 | edyn = 44.390002107098 | ebond = 6.78394696244916 | eexcv = 0 | estk = -136.33160821254 | ehbond = -57.0022869235058 | exstk = -24.7670802481279 | ecoaxstk = 0 | edh = 4.73499040447611 | epot = -206.582038017249 | etot = -162.192035910151
+323400  ekin = 20.2788015011251 |  erot = 22.5408738072619 | edyn = 42.8196753083869 | ebond = 5.99778451775507 | eexcv = 0 | estk = -136.993566272436 | ehbond = -57.7881866582684 | exstk = -24.6347252650921 | ecoaxstk = 0 | edh = 4.77371957429829 | epot = -208.644974103743 | etot = -165.825298795356
+323500  ekin = 21.7879937969219 |  erot = 21.5697475016166 | edyn = 43.3577412985385 | ebond = 6.8598544742945 | eexcv = 0 | estk = -138.84872492367 | ehbond = -55.2210381133353 | exstk = -25.0045107474643 | ecoaxstk = 0 | edh = 4.80227071628213 | epot = -207.412148593893 | etot = -164.054407295355
+323600  ekin = 23.5802553335443 |  erot = 19.9664516303409 | edyn = 43.5467069638852 | ebond = 6.55741658471534 | eexcv = 0 | estk = -139.938881117999 | ehbond = -57.9933083361923 | exstk = -24.6716152042136 | ecoaxstk = 0 | edh = 4.8291473191328 | epot = -211.217240754557 | etot = -167.670533790672
+323700  ekin = 19.3597370718372 |  erot = 23.2258803256172 | edyn = 42.5856173974544 | ebond = 5.89441233321002 | eexcv = 0 | estk = -137.363986108798 | ehbond = -55.9796863989788 | exstk = -23.7718147126821 | ecoaxstk = 0 | edh = 4.84207805500515 | epot = -206.378996832244 | etot = -163.79337943479
+323800  ekin = 22.2466865603546 |  erot = 22.6119091609776 | edyn = 44.8585957213323 | ebond = 6.61804725024135 | eexcv = 0 | estk = -138.235122302053 | ehbond = -58.1631944959824 | exstk = -23.7126661830031 | ecoaxstk = 0 | edh = 4.83922580110793 | epot = -208.653709929689 | etot = -163.795114208357
+323900  ekin = 20.3110606601652 |  erot = 20.8596462009936 | edyn = 41.1707068611587 | ebond = 5.80205436957056 | eexcv = 0 | estk = -140.313412421145 | ehbond = -59.0152954727652 | exstk = -23.9022664626313 | ecoaxstk = 0 | edh = 4.84747611378102 | epot = -212.58144387319 | etot = -171.410737012031
+324000  ekin = 22.7065507214577 |  erot = 22.6977973019591 | edyn = 45.4043480234168 | ebond = 6.31262990991641 | eexcv = 0 | estk = -141.030581201886 | ehbond = -54.6103341208441 | exstk = -25.5332384511068 | ecoaxstk = 0 | edh = 4.76244348239715 | epot = -210.099080381523 | etot = -164.694732358106
+324100  ekin = 21.1259718320394 |  erot = 20.1107547659994 | edyn = 41.2367265980387 | ebond = 6.94508624155992 | eexcv = 0 | estk = -136.562134297667 | ehbond = -58.9044864021805 | exstk = -24.6332573953307 | ecoaxstk = 0 | edh = 4.73023485056941 | epot = -208.424557003049 | etot = -167.18783040501
+324200  ekin = 21.1058430918944 |  erot = 23.4679549148656 | edyn = 44.57379800676 | ebond = 6.50992272339394 | eexcv = 0 | estk = -131.049163349929 | ehbond = -60.3708876364753 | exstk = -26.1588916607569 | ecoaxstk = 0 | edh = 4.77546346343494 | epot = -206.293556460332 | etot = -161.719758453572
+324300  ekin = 19.8899846339952 |  erot = 21.8926992781182 | edyn = 41.7826839121134 | ebond = 5.76478778592609 | eexcv = 0 | estk = -132.614941973145 | ehbond = -57.3413609444975 | exstk = -25.634978945583 | ecoaxstk = 0 | edh = 4.72642785157744 | epot = -205.100066225722 | etot = -163.317382313609
+324400  ekin = 21.8832132354423 |  erot = 23.9529264860069 | edyn = 45.8361397214492 | ebond = 6.23210724995556 | eexcv = 0 | estk = -134.717247298292 | ehbond = -55.4025389096714 | exstk = -25.5456740803501 | ecoaxstk = 0 | edh = 4.72274351542777 | epot = -204.71060952293 | etot = -158.874469801481
+324500  ekin = 21.8035492690615 |  erot = 25.7475691694291 | edyn = 47.5511184384906 | ebond = 6.63911300003701 | eexcv = 0 | estk = -136.136472647252 | ehbond = -56.9111977592379 | exstk = -26.6711341790959 | ecoaxstk = 0 | edh = 4.70486650048187 | epot = -208.374825085067 | etot = -160.823706646576
+324600  ekin = 21.612207179019 |  erot = 21.752935229059 | edyn = 43.365142408078 | ebond = 7.1661141204483 | eexcv = 0 | estk = -136.729301163609 | ehbond = -57.4136283281252 | exstk = -25.1931578503848 | ecoaxstk = 0 | edh = 4.77483944707406 | epot = -207.395133774596 | etot = -164.029991366518
+324700  ekin = 20.0331012794107 |  erot = 23.6426818941864 | edyn = 43.6757831735971 | ebond = 7.04675278324773 | eexcv = 0 | estk = -136.006993601101 | ehbond = -56.9370383748855 | exstk = -24.30328742977 | ecoaxstk = 0 | edh = 4.87167296994234 | epot = -205.328893652566 | etot = -161.653110478969
+324800  ekin = 21.8555679534067 |  erot = 20.4010903263854 | edyn = 42.256658279792 | ebond = 7.69089598727595 | eexcv = 6.54795188381389e-05 | estk = -134.99282811294 | ehbond = -53.3568886889285 | exstk = -24.7903265099115 | ecoaxstk = 0 | edh = 4.88308692645459 | epot = -200.56599491853 | etot = -158.309336638738
+324900  ekin = 21.6490629903164 |  erot = 23.6794129209283 | edyn = 45.3284759112447 | ebond = 6.91210252633786 | eexcv = 0 | estk = -137.963790162239 | ehbond = -57.8731235779476 | exstk = -23.8572378625464 | ecoaxstk = 0 | edh = 4.81135362423825 | epot = -207.970695452157 | etot = -162.642219540913
+325000  ekin = 24.0845901303309 |  erot = 20.2850641588242 | edyn = 44.3696542891551 | ebond = 6.72848889845981 | eexcv = 0 | estk = -140.033340080761 | ehbond = -57.7211387017467 | exstk = -24.2549991288847 | ecoaxstk = 0 | edh = 4.85420987719368 | epot = -210.426779135738 | etot = -166.057124846583
+325100  ekin = 23.6193268670382 |  erot = 21.5809033619191 | edyn = 45.2002302289573 | ebond = 7.90185632714681 | eexcv = 0 | estk = -136.217328541281 | ehbond = -58.9356820971997 | exstk = -25.1152967811085 | ecoaxstk = 0 | edh = 4.89996464558721 | epot = -207.466486446855 | etot = -162.266256217898
+325200  ekin = 21.0732935850917 |  erot = 22.0819683364588 | edyn = 43.1552619215505 | ebond = 7.25223474085914 | eexcv = 0 | estk = -138.210407049998 | ehbond = -57.0336007503559 | exstk = -24.9381619080001 | ecoaxstk = 0 | edh = 4.95394873963782 | epot = -207.975986227857 | etot = -164.820724306306
+325300  ekin = 21.9245455244331 |  erot = 21.7233317072192 | edyn = 43.6478772316523 | ebond = 7.79694817648145 | eexcv = 0 | estk = -137.863377131044 | ehbond = -57.21069364457 | exstk = -24.5906761207999 | ecoaxstk = 0 | edh = 4.89147518953255 | epot = -206.9763235304 | etot = -163.328446298747
+325400  ekin = 19.6299740398714 |  erot = 21.576947786132 | edyn = 41.2069218260034 | ebond = 7.12484233417131 | eexcv = 0 | estk = -137.86840503057 | ehbond = -56.0602085078778 | exstk = -24.5214254424898 | ecoaxstk = 0 | edh = 4.90171006787846 | epot = -206.423486578888 | etot = -165.216564752885
+325500  ekin = 21.0048872557428 |  erot = 21.7724624935692 | edyn = 42.777349749312 | ebond = 6.62792135364713 | eexcv = 0 | estk = -142.089324316516 | ehbond = -54.3740118451535 | exstk = -24.4004085080997 | ecoaxstk = 0 | edh = 4.93567436857927 | epot = -209.300148947543 | etot = -166.522799198231
+325600  ekin = 20.7705134967873 |  erot = 22.956522564837 | edyn = 43.7270360616242 | ebond = 5.72741312559594 | eexcv = 0 | estk = -138.461804008257 | ehbond = -55.9246172308253 | exstk = -24.9611821600595 | ecoaxstk = 0 | edh = 4.88575253783035 | epot = -208.734437735715 | etot = -165.007401674091
+325700  ekin = 19.4929992329477 |  erot = 22.0244921238313 | edyn = 41.517491356779 | ebond = 7.84221802919001 | eexcv = 0 | estk = -137.246543067917 | ehbond = -57.1277824323047 | exstk = -24.7590729799125 | ecoaxstk = 0 | edh = 4.94900854766157 | epot = -206.342171903283 | etot = -164.824680546504
+325800  ekin = 21.6192879322408 |  erot = 21.7563644984156 | edyn = 43.3756524306563 | ebond = 6.64765090065334 | eexcv = 0 | estk = -139.554403055645 | ehbond = -58.2151477541845 | exstk = -23.9610852300511 | ecoaxstk = 0 | edh = 4.92787964184694 | epot = -210.15510549738 | etot = -166.779453066724
+325900  ekin = 21.0435713501097 |  erot = 21.3719774807419 | edyn = 42.4155488308517 | ebond = 6.39287697190959 | eexcv = 0 | estk = -139.814011301147 | ehbond = -57.4335529477122 | exstk = -23.3936457593876 | ecoaxstk = 0 | edh = 4.91448755336939 | epot = -209.333845482968 | etot = -166.918296652117
+326000  ekin = 19.8756737653883 |  erot = 21.4508689195379 | edyn = 41.3265426849263 | ebond = 5.48974181695891 | eexcv = 0 | estk = -139.701381544565 | ehbond = -55.9971662115886 | exstk = -24.7292313611266 | ecoaxstk = 0 | edh = 4.84243311361015 | epot = -210.095604186711 | etot = -168.769061501785
+326100  ekin = 21.5683112416103 |  erot = 20.7481270958383 | edyn = 42.3164383374486 | ebond = 7.05807688903788 | eexcv = 0 | estk = -142.143206230577 | ehbond = -58.8176477108313 | exstk = -23.359722961019 | ecoaxstk = 0 | edh = 4.91078206559859 | epot = -212.351717947791 | etot = -170.035279610342
+326200  ekin = 18.924169721131 |  erot = 22.6227204241527 | edyn = 41.5468901452837 | ebond = 6.71830028146735 | eexcv = 0 | estk = -139.563311045295 | ehbond = -56.8724851522337 | exstk = -23.1049594042148 | ecoaxstk = 0 | edh = 4.92922168809122 | epot = -207.893233632185 | etot = -166.346343486901
+326300  ekin = 23.6297975124584 |  erot = 22.8278128864016 | edyn = 46.4576103988599 | ebond = 7.39432683501915 | eexcv = 0 | estk = -137.68694879873 | ehbond = -57.0986758096314 | exstk = -25.0080702174017 | ecoaxstk = 0 | edh = 4.98095236493966 | epot = -207.418415625804 | etot = -160.960805226944
+326400  ekin = 23.6266233781627 |  erot = 25.0656472283516 | edyn = 48.6922706065143 | ebond = 7.54095543931475 | eexcv = 0 | estk = -137.425919103137 | ehbond = -57.5726451996918 | exstk = -23.3016170279176 | ecoaxstk = 0 | edh = 4.92399547783034 | epot = -205.835230413601 | etot = -157.142959807087
+326500  ekin = 24.6531485094437 |  erot = 20.0264669138694 | edyn = 44.6796154233131 | ebond = 6.98031846331236 | eexcv = 0.0213561775308928 | estk = -137.472699395172 | ehbond = -58.1349544495707 | exstk = -23.584329948524 | ecoaxstk = 0 | edh = 4.96035577330546 | epot = -207.229953379118 | etot = -162.550337955805
+326600  ekin = 22.8314298437339 |  erot = 22.6552807283341 | edyn = 45.486710572068 | ebond = 7.16334384313127 | eexcv = 0 | estk = -138.818917757912 | ehbond = -58.1849867347369 | exstk = -24.1551668467915 | ecoaxstk = 0 | edh = 5.01145315553032 | epot = -208.984274340778 | etot = -163.49756376871
+326700  ekin = 23.617502229166 |  erot = 22.2458381566687 | edyn = 45.8633403858347 | ebond = 6.77547084219343 | eexcv = 0 | estk = -139.594848700549 | ehbond = -57.4711499812431 | exstk = -23.1649182012521 | ecoaxstk = 0 | edh = 5.09104680215528 | epot = -208.364399238695 | etot = -162.501058852861
+326800  ekin = 22.6083193078982 |  erot = 21.1490580376208 | edyn = 43.757377345519 | ebond = 7.91326990916043 | eexcv = 0 | estk = -138.135059158674 | ehbond = -56.5280984315093 | exstk = -24.1872392789476 | ecoaxstk = 0 | edh = 5.16542226426517 | epot = -205.771704695705 | etot = -162.014327350186
+326900  ekin = 22.7688881299251 |  erot = 22.2708322638364 | edyn = 45.0397203937616 | ebond = 8.87833411466794 | eexcv = 0.05158994795217 | estk = -141.349663559882 | ehbond = -57.7278692064861 | exstk = -23.3481415000657 | ecoaxstk = 0 | edh = 5.15769481495624 | epot = -208.338055388858 | etot = -163.298334995096
+327000  ekin = 20.8944231807266 |  erot = 24.0742388989436 | edyn = 44.9686620796702 | ebond = 7.34640009032144 | eexcv = 0 | estk = -139.018642603993 | ehbond = -55.6988355218446 | exstk = -22.2420656975071 | ecoaxstk = 0 | edh = 5.12995037832497 | epot = -204.483193354699 | etot = -159.514531275028
+327100  ekin = 21.8001382651695 |  erot = 20.7556468044622 | edyn = 42.5557850696316 | ebond = 7.0947921821881 | eexcv = 0 | estk = -138.428284722129 | ehbond = -55.0595350372329 | exstk = -23.6770912280149 | ecoaxstk = 0 | edh = 5.06601954818513 | epot = -205.004099257004 | etot = -162.448314187372
+327200  ekin = 23.7456822586248 |  erot = 22.7825322301672 | edyn = 46.528214488792 | ebond = 5.65147899342395 | eexcv = 0 | estk = -138.59991505841 | ehbond = -53.9065720642489 | exstk = -23.7269158849858 | ecoaxstk = 0 | edh = 5.06070646446609 | epot = -205.521217549754 | etot = -158.993003060962
+327300  ekin = 21.8250489003267 |  erot = 23.4112262378454 | edyn = 45.2362751381721 | ebond = 5.56852772926863 | eexcv = 0 | estk = -139.782711790172 | ehbond = -53.9454800157873 | exstk = -23.2277091492257 | ecoaxstk = 0 | edh = 5.10774267783302 | epot = -206.279630548083 | etot = -161.043355409911
+327400  ekin = 23.2814759407123 |  erot = 21.9448191368539 | edyn = 45.2262950775662 | ebond = 6.21747240349995 | eexcv = 0 | estk = -140.461765400939 | ehbond = -53.3754109667031 | exstk = -22.9054452228682 | ecoaxstk = 0 | edh = 5.12520780054685 | epot = -205.399941386464 | etot = -160.173646308898
+327500  ekin = 22.8454904759131 |  erot = 21.4038776990612 | edyn = 44.2493681749744 | ebond = 6.25931986231194 | eexcv = 0 | estk = -140.09032276391 | ehbond = -55.1287901759072 | exstk = -23.6338946348481 | ecoaxstk = 0 | edh = 5.05086636477035 | epot = -207.542821347583 | etot = -163.293453172609
+327600  ekin = 22.4981525072863 |  erot = 25.80517100388 | edyn = 48.3033235111664 | ebond = 7.92167011703443 | eexcv = 0 | estk = -136.128151075872 | ehbond = -51.213847376446 | exstk = -25.1089901301602 | ecoaxstk = 0 | edh = 5.00313537263788 | epot = -199.526183092806 | etot = -151.222859581639
+327700  ekin = 24.4211352333627 |  erot = 20.1140624035518 | edyn = 44.5351976369144 | ebond = 8.02085425820934 | eexcv = 0 | estk = -138.541761710676 | ehbond = -52.7042243336315 | exstk = -22.8328511600329 | ecoaxstk = 0 | edh = 5.03115647677127 | epot = -201.02682646936 | etot = -156.491628832446
+327800  ekin = 23.7789470138201 |  erot = 21.9273592691068 | edyn = 45.7063062829268 | ebond = 6.75137218486525 | eexcv = 0 | estk = -138.766412206327 | ehbond = -54.6344772333146 | exstk = -23.6479713572812 | ecoaxstk = 0 | edh = 5.1507256518127 | epot = -205.146762960245 | etot = -159.440456677318
+327900  ekin = 20.27003074337 |  erot = 21.1076424711239 | edyn = 41.3776732144939 | ebond = 8.91139023261915 | eexcv = 0 | estk = -135.932095702709 | ehbond = -55.1146349622242 | exstk = -24.3258349842149 | ecoaxstk = 0 | edh = 5.00378020633543 | epot = -201.457395210194 | etot = -160.0797219957
+328000  ekin = 20.1950313894542 |  erot = 21.1286254888945 | edyn = 41.3236568783487 | ebond = 6.79137207852634 | eexcv = 0 | estk = -139.930891666552 | ehbond = -52.9595443654009 | exstk = -21.7941305540461 | ecoaxstk = 0 | edh = 5.01511004283701 | epot = -202.878084464635 | etot = -161.554427586286
+328100  ekin = 22.2593146261511 |  erot = 21.1379340562908 | edyn = 43.397248682442 | ebond = 7.28225817662917 | eexcv = 0 | estk = -138.314582748271 | ehbond = -55.5859403476371 | exstk = -24.1471458894956 | ecoaxstk = 0 | edh = 4.95858482414291 | epot = -205.806825984631 | etot = -162.409577302189
+328200  ekin = 23.4692014763241 |  erot = 24.0205162317855 | edyn = 47.4897177081096 | ebond = 6.05917540565431 | eexcv = 0 | estk = -139.685944553647 | ehbond = -53.1190815303842 | exstk = -23.8704229420508 | ecoaxstk = 0 | edh = 4.87832124105695 | epot = -205.737952379371 | etot = -158.248234671261
+328300  ekin = 26.7980360468079 |  erot = 20.8749356829737 | edyn = 47.6729717297816 | ebond = 7.68118235060735 | eexcv = 0 | estk = -137.966409262421 | ehbond = -56.8943717169116 | exstk = -23.000876166323 | ecoaxstk = 0 | edh = 4.84047787683218 | epot = -205.339996918216 | etot = -157.667025188434
+328400  ekin = 24.6175031342965 |  erot = 20.2602069475861 | edyn = 44.8777100818827 | ebond = 7.71628098090038 | eexcv = 0 | estk = -137.005500282764 | ehbond = -53.3464778413675 | exstk = -23.9439091535296 | ecoaxstk = 0 | edh = 4.90527737073779 | epot = -201.674328926023 | etot = -156.79661884414
+328500  ekin = 24.7384150653713 |  erot = 21.7917526877495 | edyn = 46.5301677531208 | ebond = 7.54882988550963 | eexcv = 0 | estk = -138.256541967101 | ehbond = -53.3531911730695 | exstk = -24.7579639814208 | ecoaxstk = 0 | edh = 4.91128355707501 | epot = -203.907583679007 | etot = -157.377415925886
+328600  ekin = 21.5188574762814 |  erot = 21.0869924342021 | edyn = 42.6058499104835 | ebond = 7.00377821260873 | eexcv = 0 | estk = -137.679793326161 | ehbond = -55.4579873939754 | exstk = -23.6666785740331 | ecoaxstk = 0 | edh = 4.95182658277163 | epot = -204.848854498789 | etot = -162.243004588306
+328700  ekin = 23.5913769859774 |  erot = 20.6926515490947 | edyn = 44.2840285350721 | ebond = 6.71729241229394 | eexcv = 0 | estk = -138.459341488608 | ehbond = -55.7932553144479 | exstk = -23.1055438706271 | ecoaxstk = 0 | edh = 4.90829243188328 | epot = -205.732555829505 | etot = -161.448527294433
+328800  ekin = 21.8943457261043 |  erot = 20.1659765342345 | edyn = 42.0603222603388 | ebond = 7.08257264994968 | eexcv = 0 | estk = -135.138907358225 | ehbond = -56.4060612821426 | exstk = -24.3591902457391 | ecoaxstk = 0 | edh = 4.82831216906635 | epot = -203.993274067091 | etot = -161.932951806752
+328900  ekin = 23.3802821349671 |  erot = 21.5956815815668 | edyn = 44.9759637165339 | ebond = 6.76763673629614 | eexcv = 0 | estk = -135.623138422724 | ehbond = -56.4751453427536 | exstk = -23.8388038779712 | ecoaxstk = 0 | edh = 4.89483903533671 | epot = -204.274611871816 | etot = -159.298648155282
+329000  ekin = 26.9055185043758 |  erot = 21.6205288039363 | edyn = 48.5260473083121 | ebond = 6.63756362963749 | eexcv = 0 | estk = -135.289550969214 | ehbond = -54.8900741485528 | exstk = -23.884234855582 | ecoaxstk = 0 | edh = 4.90394359394041 | epot = -202.522352749771 | etot = -153.996305441459
+329100  ekin = 22.8914034171156 |  erot = 23.4025297127951 | edyn = 46.2939331299107 | ebond = 5.87530234130953 | eexcv = 0.00873143850785349 | estk = -135.210863687183 | ehbond = -55.556850271987 | exstk = -23.530219878845 | ecoaxstk = 0 | edh = 4.88662476597994 | epot = -203.527275292218 | etot = -157.233342162307
+329200  ekin = 24.769897351819 |  erot = 22.4268946852442 | edyn = 47.1967920370632 | ebond = 7.04242830006219 | eexcv = 0 | estk = -136.739444331631 | ehbond = -54.7936898636094 | exstk = -25.6201649830338 | ecoaxstk = 0 | edh = 4.88978961167535 | epot = -205.221081266536 | etot = -158.024289229473
+329300  ekin = 25.0938114442681 |  erot = 20.6638942021009 | edyn = 45.7577056463691 | ebond = 7.81791466378077 | eexcv = 0 | estk = -137.435236693901 | ehbond = -55.1581920051023 | exstk = -25.1495859392034 | ecoaxstk = 0 | edh = 4.85756348426295 | epot = -205.067536490163 | etot = -159.309830843794
+329400  ekin = 21.3644069239121 |  erot = 23.0169232333991 | edyn = 44.3813301573112 | ebond = 7.25197400167095 | eexcv = 0 | estk = -139.911244862714 | ehbond = -53.7054163242043 | exstk = -23.4573188921341 | ecoaxstk = 0 | edh = 4.87359771975543 | epot = -204.948408357626 | etot = -160.567078200315
+329500  ekin = 20.2198004181227 |  erot = 24.1816003173772 | edyn = 44.4014007354999 | ebond = 6.05576508102549 | eexcv = 0 | estk = -136.397574376031 | ehbond = -56.4026157838655 | exstk = -24.1284476744652 | ecoaxstk = 0 | edh = 4.9156798588644 | epot = -205.957192894472 | etot = -161.555792158972
+329600  ekin = 24.3166729460311 |  erot = 20.3462025782399 | edyn = 44.6628755242711 | ebond = 6.94528695121219 | eexcv = 0 | estk = -139.65279854682 | ehbond = -56.1524499883753 | exstk = -24.951801820652 | ecoaxstk = 0 | edh = 5.03178254455743 | epot = -208.779980860078 | etot = -164.117105335807
+329700  ekin = 22.9977497574129 |  erot = 22.7552819568835 | edyn = 45.7530317142964 | ebond = 7.77644211099603 | eexcv = 0 | estk = -138.916267957137 | ehbond = -52.846452948112 | exstk = -25.1970094023072 | ecoaxstk = 0 | edh = 5.03266737930176 | epot = -204.150620817258 | etot = -158.397589102962
+329800  ekin = 24.4080999744659 |  erot = 23.5957780028574 | edyn = 48.0038779773232 | ebond = 8.0423146674554 | eexcv = 0 | estk = -137.794366954532 | ehbond = -55.1685504754866 | exstk = -25.5481996425106 | ecoaxstk = 0 | edh = 4.94005052318672 | epot = -205.528751881887 | etot = -157.524873904564
+329900  ekin = 22.9652085424391 |  erot = 20.812782886128 | edyn = 43.7779914285671 | ebond = 7.54409711615155 | eexcv = 0 | estk = -138.396154350151 | ehbond = -56.2477088349044 | exstk = -24.4449731278784 | ecoaxstk = 0 | edh = 4.96567397385533 | epot = -206.579065222927 | etot = -162.80107379436
+330000  ekin = 21.0047876670981 |  erot = 20.708848019942 | edyn = 41.7136356870401 | ebond = 6.8730540800065 | eexcv = 0 | estk = -136.425570536432 | ehbond = -53.7276016409942 | exstk = -24.3752784045739 | ecoaxstk = 0 | edh = 4.95253187975629 | epot = -202.702864622238 | etot = -160.989228935198
+330100  ekin = 21.0661178798253 |  erot = 21.5036656146253 | edyn = 42.5697834944506 | ebond = 7.66267601456166 | eexcv = 0 | estk = -141.119159143878 | ehbond = -57.570252289809 | exstk = -23.0104735957892 | ecoaxstk = 0 | edh = 4.99179306947913 | epot = -209.045415945435 | etot = -166.475632450984
+330200  ekin = 24.4124189921099 |  erot = 21.9809467336109 | edyn = 46.3933657257208 | ebond = 8.1483446570129 | eexcv = 0 | estk = -138.484189512272 | ehbond = -57.6115095202311 | exstk = -24.0633549861421 | ecoaxstk = 0 | edh = 4.92179882866953 | epot = -207.088910532963 | etot = -160.695544807242
+330300  ekin = 20.6110211916362 |  erot = 21.6856399406095 | edyn = 42.2966611322456 | ebond = 8.86471771083931 | eexcv = 0 | estk = -139.444825551598 | ehbond = -54.9809635771276 | exstk = -24.2012345623214 | ecoaxstk = 0 | edh = 4.85140734162821 | epot = -204.910898638579 | etot = -162.614237506333
+330400  ekin = 21.9556036912192 |  erot = 23.5019755185031 | edyn = 45.4575792097224 | ebond = 7.12540873192829 | eexcv = 0 | estk = -137.008860848196 | ehbond = -56.5690099382476 | exstk = -24.8846723376141 | ecoaxstk = 0 | edh = 4.85990561178026 | epot = -206.47722878035 | etot = -161.019649570627
+330500  ekin = 23.3284518155999 |  erot = 20.4215450270405 | edyn = 43.7499968426404 | ebond = 7.26067789857203 | eexcv = 0 | estk = -137.4019689706 | ehbond = -58.2332271857982 | exstk = -23.9218145447361 | ecoaxstk = 0 | edh = 4.83982789326153 | epot = -207.4565049093 | etot = -163.70650806666
+330600  ekin = 18.4384363348905 |  erot = 22.2550776854347 | edyn = 40.6935140203251 | ebond = 5.88274055813863 | eexcv = 0 | estk = -139.242088602711 | ehbond = -56.3650611601575 | exstk = -24.5254088184419 | ecoaxstk = 0 | edh = 4.89723395543432 | epot = -209.352584067737 | etot = -168.659070047412
+330700  ekin = 20.2379936789723 |  erot = 23.5787925572935 | edyn = 43.8167862362658 | ebond = 6.09749099407865 | eexcv = 0 | estk = -137.845018943908 | ehbond = -58.2230854107848 | exstk = -25.0205409025936 | ecoaxstk = 0 | edh = 4.83341896162603 | epot = -210.157735301582 | etot = -166.340949065316
+330800  ekin = 20.3806839212332 |  erot = 23.8993233166307 | edyn = 44.2800072378639 | ebond = 6.97310646540601 | eexcv = 4.47457803949468e-06 | estk = -139.103440019076 | ehbond = -59.4478049618088 | exstk = -22.9571840423468 | ecoaxstk = 0 | edh = 4.91829494758875 | epot = -209.617023135659 | etot = -165.337015897795
+330900  ekin = 19.7974757860116 |  erot = 23.4260973161048 | edyn = 43.2235731021164 | ebond = 5.92519303918331 | eexcv = 0 | estk = -138.910497542162 | ehbond = -55.2155036949136 | exstk = -24.2613243076761 | ecoaxstk = 0 | edh = 4.79649097724859 | epot = -207.665641528319 | etot = -164.442068426203
+331000  ekin = 22.7703650606526 |  erot = 23.1664958610571 | edyn = 45.9368609217097 | ebond = 6.12164585813776 | eexcv = 0 | estk = -136.073130244367 | ehbond = -61.2595964342083 | exstk = -25.766555644179 | ecoaxstk = 0 | edh = 4.84398294088233 | epot = -212.133653523735 | etot = -166.196792602025
+331100  ekin = 20.4905167049561 |  erot = 23.0247413288111 | edyn = 43.5152580337672 | ebond = 8.0710725033353 | eexcv = 0 | estk = -137.049379718037 | ehbond = -56.4113878501995 | exstk = -23.9423925155841 | ecoaxstk = 0 | edh = 4.87442265374172 | epot = -204.457664926744 | etot = -160.942406892977
+331200  ekin = 21.7157430153759 |  erot = 23.8157147243224 | edyn = 45.5314577396983 | ebond = 4.61130432812532 | eexcv = 0 | estk = -139.114300372773 | ehbond = -57.2134973925662 | exstk = -23.4772314557536 | ecoaxstk = 0 | edh = 4.89616486052586 | epot = -210.297560032441 | etot = -164.766102292743
+331300  ekin = 21.6154264049171 |  erot = 20.6773991015636 | edyn = 42.2928255064808 | ebond = 6.34886079810768 | eexcv = 0 | estk = -137.534687647128 | ehbond = -56.4299457851806 | exstk = -23.3311774838122 | ecoaxstk = 0 | edh = 4.95414885354566 | epot = -205.992801264467 | etot = -163.699975757987
+331400  ekin = 20.8686902772527 |  erot = 21.803142263612 | edyn = 42.6718325408647 | ebond = 6.60761650391604 | eexcv = 0 | estk = -138.092412409201 | ehbond = -56.916565946235 | exstk = -23.672419566392 | ecoaxstk = 0 | edh = 4.92505349131573 | epot = -207.148727926596 | etot = -164.476895385732
+331500  ekin = 20.7701107874528 |  erot = 20.9465830930684 | edyn = 41.7166938805212 | ebond = 5.73877859083584 | eexcv = 0 | estk = -137.660920852607 | ehbond = -55.8522764339519 | exstk = -23.090982534099 | ecoaxstk = 0 | edh = 4.98997301305292 | epot = -205.875428216769 | etot = -164.158734336248
+331600  ekin = 19.3883212135703 |  erot = 22.9588616117539 | edyn = 42.3471828253242 | ebond = 7.13339527078323 | eexcv = 3.14204257330629e-05 | estk = -140.602507476172 | ehbond = -55.5924490987934 | exstk = -22.7387103434701 | ecoaxstk = 0 | edh = 4.95368444276169 | epot = -206.846555784465 | etot = -164.499372959141
+331700  ekin = 18.6338708601799 |  erot = 22.6849598579472 | edyn = 41.3188307181272 | ebond = 6.57097063132814 | eexcv = 0 | estk = -138.87332518508 | ehbond = -57.4198010837349 | exstk = -23.4443145680946 | ecoaxstk = 0 | edh = 4.99030138993111 | epot = -208.17616881565 | etot = -166.857338097523
+331800  ekin = 20.3404954403815 |  erot = 22.2186038871883 | edyn = 42.5590993275698 | ebond = 6.37205054937697 | eexcv = 0 | estk = -138.289215163764 | ehbond = -56.6991656522523 | exstk = -25.3590955111355 | ecoaxstk = 0 | edh = 4.91224313975566 | epot = -209.063182638019 | etot = -166.504083310449
+331900  ekin = 21.0307236021964 |  erot = 20.6632533414444 | edyn = 41.6939769436409 | ebond = 7.75149620475472 | eexcv = 0 | estk = -139.119488101906 | ehbond = -54.5104626494529 | exstk = -24.630430599166 | ecoaxstk = 0 | edh = 4.86245565942681 | epot = -205.646429486343 | etot = -163.952452542702
+332000  ekin = 21.3961855002542 |  erot = 20.7954340304048 | edyn = 42.191619530659 | ebond = 7.29370810665104 | eexcv = 0 | estk = -135.444354811924 | ehbond = -54.8609649378025 | exstk = -22.6242821620875 | ecoaxstk = 0 | edh = 4.87519238751038 | epot = -200.760701417653 | etot = -158.569081886994
+332100  ekin = 23.0424134109409 |  erot = 22.739375321389 | edyn = 45.7817887323299 | ebond = 6.7443579136994 | eexcv = 0 | estk = -139.014652136194 | ehbond = -52.1489602671962 | exstk = -25.0056250018525 | ecoaxstk = 0 | edh = 4.89332992287402 | epot = -204.53154956867 | etot = -158.74976083634
+332200  ekin = 23.4142197774733 |  erot = 25.4925593884418 | edyn = 48.9067791659151 | ebond = 9.00902604221935 | eexcv = 0 | estk = -137.498151042747 | ehbond = -56.062828198549 | exstk = -22.8342385503773 | ecoaxstk = 0 | edh = 4.87796202692999 | epot = -202.508229722524 | etot = -153.601450556609
+332300  ekin = 23.6892384850748 |  erot = 23.8357062185089 | edyn = 47.5249447035838 | ebond = 6.65572015469014 | eexcv = 0 | estk = -139.146138250086 | ehbond = -52.4927749996831 | exstk = -23.2155199634594 | ecoaxstk = 0 | edh = 4.94180560888495 | epot = -203.256907449653 | etot = -155.73196274607
+332400  ekin = 23.1549483011129 |  erot = 24.6381819480969 | edyn = 47.7931302492098 | ebond = 7.98618052972129 | eexcv = 0 | estk = -139.54853275493 | ehbond = -56.0956209242411 | exstk = -23.4316003463223 | ecoaxstk = 0 | edh = 4.8716134289647 | epot = -206.217960066807 | etot = -158.424829817597
+332500  ekin = 22.5137525037401 |  erot = 24.428743208135 | edyn = 46.9424957118751 | ebond = 7.06066334442922 | eexcv = 0 | estk = -137.321401240083 | ehbond = -56.4584347006358 | exstk = -23.5568374368317 | ecoaxstk = 0 | edh = 4.88837482163762 | epot = -205.387635211484 | etot = -158.445139499609
+332600  ekin = 23.7554211233199 |  erot = 19.9789539458655 | edyn = 43.7343750691854 | ebond = 6.70233057531339 | eexcv = 0 | estk = -138.424734341229 | ehbond = -55.997528645903 | exstk = -24.0125616574598 | ecoaxstk = 0 | edh = 4.9070660552598 | epot = -206.825428014019 | etot = -163.091052944833
+332700  ekin = 22.8222625471371 |  erot = 21.4355508445612 | edyn = 44.2578133916984 | ebond = 6.25954122165787 | eexcv = 0 | estk = -134.860083837726 | ehbond = -57.2878352983738 | exstk = -24.4567147542151 | ecoaxstk = 0 | edh = 4.89424448549953 | epot = -205.450848183157 | etot = -161.193034791459
+332800  ekin = 24.1126816728341 |  erot = 22.4039705697334 | edyn = 46.5166522425675 | ebond = 6.89053670191243 | eexcv = 0 | estk = -137.098674917446 | ehbond = -54.4097616443246 | exstk = -23.4085077823923 | ecoaxstk = 0 | edh = 4.83775407691671 | epot = -203.188653565334 | etot = -156.672001322766
+332900  ekin = 24.8302362811466 |  erot = 25.447919852114 | edyn = 50.2781561332606 | ebond = 7.96145068532955 | eexcv = 0 | estk = -133.098685312381 | ehbond = -56.6750638517416 | exstk = -24.2611165597859 | ecoaxstk = 0 | edh = 4.92938786563877 | epot = -201.144027172941 | etot = -150.86587103968
+333000  ekin = 22.2132273502312 |  erot = 22.4518819252628 | edyn = 44.665109275494 | ebond = 8.21187462440645 | eexcv = 0 | estk = -139.074361553224 | ehbond = -55.6852979741046 | exstk = -22.6471505457135 | ecoaxstk = 0 | edh = 4.92287637372448 | epot = -204.272059074911 | etot = -159.606949799417
+333100  ekin = 22.843888492652 |  erot = 20.1646140720013 | edyn = 43.0085025646533 | ebond = 6.51927278926956 | eexcv = 0 | estk = -135.856981673199 | ehbond = -55.3123706764357 | exstk = -24.9795131390596 | ecoaxstk = 0 | edh = 4.85182192735829 | epot = -204.777770772066 | etot = -161.769268207413
+333200  ekin = 25.4978588652073 |  erot = 22.4035537587416 | edyn = 47.9014126239489 | ebond = 6.69293792165813 | eexcv = 0 | estk = -137.070811898985 | ehbond = -53.2580313780988 | exstk = -25.0126268443789 | ecoaxstk = 0 | edh = 4.82664438124932 | epot = -203.821887818556 | etot = -155.920475194607
+333300  ekin = 23.8946241374666 |  erot = 22.8603736167135 | edyn = 46.7549977541801 | ebond = 7.83088212539609 | eexcv = 0.209336579479698 | estk = -137.607249591462 | ehbond = -55.7085451803784 | exstk = -23.3461434884981 | ecoaxstk = 0 | edh = 4.84835297287368 | epot = -203.773366582589 | etot = -157.018368828409
+333400  ekin = 23.3232763901177 |  erot = 21.576557438498 | edyn = 44.8998338286157 | ebond = 6.26053217831342 | eexcv = 0 | estk = -136.664318754315 | ehbond = -59.3235725339821 | exstk = -22.6749001700051 | ecoaxstk = 0 | edh = 4.88317951240582 | epot = -207.519079767582 | etot = -162.619245938967
+333500  ekin = 21.1906360603803 |  erot = 21.3229427622967 | edyn = 42.513578822677 | ebond = 7.38647223226417 | eexcv = 0 | estk = -137.881251579685 | ehbond = -56.837006704234 | exstk = -23.1635602075706 | ecoaxstk = 0 | edh = 4.90423141745743 | epot = -205.591114841768 | etot = -163.077536019091
+333600  ekin = 21.4058585585023 |  erot = 24.0728568136493 | edyn = 45.4787153721515 | ebond = 7.47245475707461 | eexcv = 0 | estk = -138.630954596653 | ehbond = -56.9281844858368 | exstk = -24.0968589050713 | ecoaxstk = 0 | edh = 4.85489642547978 | epot = -207.328646805007 | etot = -161.849931432856
+333700  ekin = 26.110226968403 |  erot = 21.2053714882721 | edyn = 47.315598456675 | ebond = 6.72825181231485 | eexcv = 0 | estk = -140.513119703513 | ehbond = -54.3014124648049 | exstk = -24.0198950593861 | ecoaxstk = 0 | edh = 5.04963469047698 | epot = -207.056540724912 | etot = -159.740942268237
+333800  ekin = 22.2341058925504 |  erot = 20.0485738373094 | edyn = 42.2826797298598 | ebond = 7.28686964875127 | eexcv = 0 | estk = -138.809215835254 | ehbond = -55.0722160816409 | exstk = -23.1211219911856 | ecoaxstk = 0 | edh = 5.026413870285 | epot = -204.689270389044 | etot = -162.406590659184
+333900  ekin = 22.9383582476516 |  erot = 22.8498660223099 | edyn = 45.7882242699615 | ebond = 6.89078468968495 | eexcv = 0 | estk = -139.386732131026 | ehbond = -57.8670186640003 | exstk = -23.5269666654885 | ecoaxstk = 0 | edh = 4.9698129690481 | epot = -208.920119801782 | etot = -163.131895531821
+334000  ekin = 20.7385335899496 |  erot = 22.5205500776467 | edyn = 43.2590836675963 | ebond = 7.18165068444975 | eexcv = 0 | estk = -137.56161615302 | ehbond = -57.4524731043031 | exstk = -22.3005753827579 | ecoaxstk = 0 | edh = 4.96231502815515 | epot = -205.170698927476 | etot = -161.91161525988
+334100  ekin = 23.009460350837 |  erot = 20.7476245164221 | edyn = 43.7570848672591 | ebond = 7.02962182883156 | eexcv = 0 | estk = -141.688601824948 | ehbond = -52.9741409510933 | exstk = -23.6458590474814 | ecoaxstk = 0 | edh = 4.9112368057826 | epot = -206.367743188909 | etot = -162.61065832165
+334200  ekin = 19.5198019270151 |  erot = 21.5132215988335 | edyn = 41.0330235258486 | ebond = 7.34686327115197 | eexcv = 0 | estk = -137.541408564085 | ehbond = -55.3766175061506 | exstk = -24.440889697763 | ecoaxstk = 0 | edh = 4.89866943717282 | epot = -205.113383059674 | etot = -164.080359533825
+334300  ekin = 23.7349983822617 |  erot = 22.1629409749449 | edyn = 45.8979393572066 | ebond = 6.03858488454572 | eexcv = 0 | estk = -137.706227131124 | ehbond = -57.2209725015797 | exstk = -24.0903200606732 | ecoaxstk = 0 | edh = 4.92312185746372 | epot = -208.055812951368 | etot = -162.157873594161
+334400  ekin = 21.8875158499945 |  erot = 23.4098405988804 | edyn = 45.297356448875 | ebond = 6.40987249301948 | eexcv = 0 | estk = -139.133751359512 | ehbond = -56.0596127194486 | exstk = -23.3304133999479 | ecoaxstk = 0 | edh = 4.85761598863055 | epot = -207.256288997259 | etot = -161.958932548384
+334500  ekin = 23.8259501901034 |  erot = 23.7753651191206 | edyn = 47.601315309224 | ebond = 6.87351699450018 | eexcv = 0 | estk = -137.602059964548 | ehbond = -56.1463406117189 | exstk = -24.6353588933347 | ecoaxstk = 0 | edh = 4.83042798705175 | epot = -206.67981448805 | etot = -159.078499178826
+334600  ekin = 22.9220627966155 |  erot = 22.8372762752997 | edyn = 45.7593390719152 | ebond = 7.87610768659212 | eexcv = 0 | estk = -135.156417595869 | ehbond = -57.976320561063 | exstk = -24.2381367071568 | ecoaxstk = 0 | edh = 4.81852990398593 | epot = -204.676237273511 | etot = -158.916898201596
+334700  ekin = 24.4945559465808 |  erot = 21.2987263128377 | edyn = 45.7932822594185 | ebond = 5.99194652339068 | eexcv = 0 | estk = -137.841450171001 | ehbond = -55.9055541676336 | exstk = -24.7413798994836 | ecoaxstk = 0 | edh = 4.77058330401524 | epot = -207.725854410712 | etot = -161.932572151294
+334800  ekin = 21.6376134198047 |  erot = 24.6827044021515 | edyn = 46.3203178219562 | ebond = 7.05045775231798 | eexcv = 0 | estk = -136.8671492538 | ehbond = -56.1410600689346 | exstk = -25.9893737150566 | ecoaxstk = 0 | edh = 4.77048930796482 | epot = -207.176635977508 | etot = -160.856318155552
+334900  ekin = 23.0771832930049 |  erot = 22.4298401191564 | edyn = 45.5070234121612 | ebond = 5.62208011658327 | eexcv = 0 | estk = -138.088282952 | ehbond = -59.8513561390833 | exstk = -23.6786930512924 | ecoaxstk = 0 | edh = 4.88068987891076 | epot = -211.115562146881 | etot = -165.60853873472
+335000  ekin = 22.8244217365616 |  erot = 22.8178121604525 | edyn = 45.6422338970141 | ebond = 5.79433586101577 | eexcv = 0 | estk = -137.940647051126 | ehbond = -55.6781797493796 | exstk = -25.4157354070257 | ecoaxstk = 0 | edh = 4.83312784579705 | epot = -208.407098500718 | etot = -162.764864603704
+335100  ekin = 23.8697883763508 |  erot = 23.6511766979304 | edyn = 47.5209650742811 | ebond = 6.59839519544412 | eexcv = 0 | estk = -136.972706093806 | ehbond = -56.620955134079 | exstk = -22.9635627789598 | ecoaxstk = 0 | edh = 4.90078909492024 | epot = -205.05803971648 | etot = -157.537074642199
+335200  ekin = 22.2192327940519 |  erot = 23.004325294877 | edyn = 45.223558088929 | ebond = 6.43791135602545 | eexcv = 0 | estk = -138.163466957847 | ehbond = -56.4348551258359 | exstk = -25.1519967200487 | ecoaxstk = 0 | edh = 4.90982164706054 | epot = -208.402585800645 | etot = -163.179027711716
+335300  ekin = 21.1201825653711 |  erot = 19.639806737334 | edyn = 40.7599893027052 | ebond = 8.19567599812143 | eexcv = 0 | estk = -138.754414964785 | ehbond = -53.0400361742709 | exstk = -25.068650485094 | ecoaxstk = 0 | edh = 4.84494931134893 | epot = -203.82247631468 | etot = -163.062487011974
+335400  ekin = 22.7635606145214 |  erot = 23.4428749533982 | edyn = 46.2064355679195 | ebond = 7.35069812136764 | eexcv = 0 | estk = -138.743961330113 | ehbond = -55.3645368238982 | exstk = -24.9960573526686 | ecoaxstk = 0 | edh = 4.86948239277285 | epot = -206.88437499254 | etot = -160.67793942462
+335500  ekin = 21.7000326217373 |  erot = 22.4469991254962 | edyn = 44.1470317472335 | ebond = 7.53027590000464 | eexcv = 0 | estk = -137.530531873233 | ehbond = -55.1820223484993 | exstk = -25.8292055338321 | ecoaxstk = 0 | edh = 4.87705220403722 | epot = -206.134431651522 | etot = -161.987399904289
+335600  ekin = 23.6685960663016 |  erot = 22.4550747946656 | edyn = 46.1236708609672 | ebond = 7.21248752450342 | eexcv = 0 | estk = -134.370667030952 | ehbond = -56.1689758427274 | exstk = -25.4812423869016 | ecoaxstk = 0 | edh = 4.80878749337121 | epot = -203.999610242706 | etot = -157.875939381739
+335700  ekin = 24.0874796667292 |  erot = 21.4050479040366 | edyn = 45.4925275707658 | ebond = 7.26204195798206 | eexcv = 0 | estk = -136.66650295027 | ehbond = -58.9454098523368 | exstk = -23.8562817373894 | ecoaxstk = 0 | edh = 4.80554701261952 | epot = -207.400605569394 | etot = -161.908077998628
+335800  ekin = 24.7857222779776 |  erot = 21.485144267367 | edyn = 46.2708665453447 | ebond = 6.53059119164905 | eexcv = 0 | estk = -136.190797701597 | ehbond = -57.0449301407592 | exstk = -24.506097134441 | ecoaxstk = 0 | edh = 4.83349770856905 | epot = -206.377736076579 | etot = -160.106869531234
+335900  ekin = 20.1105337445965 |  erot = 22.2221396141053 | edyn = 42.3326733587018 | ebond = 8.0265825747972 | eexcv = 0 | estk = -135.19386111751 | ehbond = -55.653608086314 | exstk = -24.6281571656072 | ecoaxstk = 0 | edh = 4.83394288797803 | epot = -202.615100906656 | etot = -160.282427547954
+336000  ekin = 20.921766011255 |  erot = 23.4038804006285 | edyn = 44.3256464118834 | ebond = 7.22872754209906 | eexcv = 0 | estk = -136.721272755611 | ehbond = -58.9264096728498 | exstk = -23.9316964598005 | ecoaxstk = 0 | edh = 4.84067330520558 | epot = -207.509978040957 | etot = -163.184331629073
+336100  ekin = 21.9776621150703 |  erot = 22.5449392226488 | edyn = 44.5226013377191 | ebond = 7.73113895710302 | eexcv = 0 | estk = -139.733463638508 | ehbond = -57.4392206207798 | exstk = -25.3011099137851 | ecoaxstk = 0 | edh = 4.84229573879161 | epot = -209.900359477178 | etot = -165.377758139459
+336200  ekin = 22.7077535981844 |  erot = 20.8776290968421 | edyn = 43.5853826950266 | ebond = 7.2049827003642 | eexcv = 0 | estk = -137.447893353046 | ehbond = -56.8213773322315 | exstk = -24.9000558087292 | ecoaxstk = 0 | edh = 4.84603894367259 | epot = -207.11830484997 | etot = -163.532922154943
+336300  ekin = 20.4996562845311 |  erot = 22.4678875900441 | edyn = 42.9675438745752 | ebond = 6.36761001529216 | eexcv = 0 | estk = -132.047657929335 | ehbond = -57.4596789874137 | exstk = -25.1712124288723 | ecoaxstk = 0 | edh = 4.86205479218886 | epot = -203.44888453814 | etot = -160.481340663565
+336400  ekin = 23.1685177523696 |  erot = 24.1467835363482 | edyn = 47.3153012887178 | ebond = 6.50173088384741 | eexcv = 0 | estk = -135.778552800723 | ehbond = -57.3047117145101 | exstk = -24.0527289862709 | ecoaxstk = 0 | edh = 4.78250958643114 | epot = -205.851753031226 | etot = -158.536451742508
+336500  ekin = 20.096862552374 |  erot = 20.128257854731 | edyn = 40.225120407105 | ebond = 5.63210529359885 | eexcv = 0.0630253104149206 | estk = -132.62501245964 | ehbond = -58.8294201397943 | exstk = -24.3265382468683 | ecoaxstk = 0 | edh = 4.75674675448384 | epot = -205.329093487805 | etot = -165.1039730807
+336600  ekin = 24.2961587654736 |  erot = 22.1003565342527 | edyn = 46.3965152997263 | ebond = 7.45464063261222 | eexcv = 0 | estk = -138.287354844217 | ehbond = -58.058876132756 | exstk = -25.3335477267852 | ecoaxstk = 0 | edh = 4.75393309323782 | epot = -209.471204977908 | etot = -163.074689678181
+336700  ekin = 21.4557802380019 |  erot = 21.6436008079261 | edyn = 43.099381045928 | ebond = 6.36986902278185 | eexcv = 0 | estk = -135.761845671689 | ehbond = -58.2105491733395 | exstk = -24.7044290836767 | ecoaxstk = 0 | edh = 4.80788848253984 | epot = -207.499066423384 | etot = -164.399685377456
+336800  ekin = 22.0125387855267 |  erot = 20.0797156436301 | edyn = 42.0922544291569 | ebond = 5.51170763305579 | eexcv = 0 | estk = -136.10148081991 | ehbond = -60.5090477912939 | exstk = -25.4986120446221 | ecoaxstk = 0 | edh = 4.71915514610563 | epot = -211.878277876665 | etot = -169.786023447508
+336900  ekin = 22.0122803557301 |  erot = 21.9273186999913 | edyn = 43.9395990557214 | ebond = 5.34078674593995 | eexcv = 0 | estk = -137.273558012913 | ehbond = -59.7402710991993 | exstk = -24.9642672177331 | ecoaxstk = 0 | edh = 4.67802554176645 | epot = -211.959284042139 | etot = -168.019684986418
+337000  ekin = 20.2486321152808 |  erot = 20.8988534131904 | edyn = 41.1474855284712 | ebond = 6.7890018250699 | eexcv = 0 | estk = -138.740265554366 | ehbond = -60.3516247496129 | exstk = -24.8692200833077 | ecoaxstk = 0 | edh = 4.68382661504082 | epot = -212.488281947175 | etot = -171.340796418704
+337100  ekin = 22.4763927822401 |  erot = 22.8163646656726 | edyn = 45.2927574479127 | ebond = 7.96845129586911 | eexcv = 0 | estk = -138.720279671032 | ehbond = -57.6459113154587 | exstk = -24.5459333686869 | ecoaxstk = 0 | edh = 4.75411869650754 | epot = -208.189554362801 | etot = -162.896796914888
+337200  ekin = 22.9001109997119 |  erot = 24.8047543438894 | edyn = 47.7048653436013 | ebond = 6.18265696859495 | eexcv = 0 | estk = -139.201955930927 | ehbond = -58.2553011750115 | exstk = -24.7905821672329 | ecoaxstk = 0 | edh = 4.71687356239602 | epot = -211.34830874218 | etot = -163.643443398579
+337300  ekin = 22.1781454839559 |  erot = 18.9052940830599 | edyn = 41.0834395670158 | ebond = 8.26208371497822 | eexcv = 0 | estk = -137.529743945625 | ehbond = -60.8845436345552 | exstk = -24.3561532541976 | ecoaxstk = 0 | edh = 4.65937591514429 | epot = -209.848981204255 | etot = -168.765541637239
+337400  ekin = 20.6953520026025 |  erot = 23.3361018307898 | edyn = 44.0314538333923 | ebond = 6.61389748583289 | eexcv = 0 | estk = -135.383384474781 | ehbond = -60.9231380206543 | exstk = -24.2892859756757 | ecoaxstk = 0 | edh = 4.67081100135619 | epot = -209.311099983922 | etot = -165.27964615053
+337500  ekin = 25.2327361815746 |  erot = 24.034433591412 | edyn = 49.2671697729866 | ebond = 6.40160291589528 | eexcv = 0 | estk = -138.785773127004 | ehbond = -57.2688622590491 | exstk = -24.967102492336 | ecoaxstk = 0 | edh = 4.71618888026188 | epot = -209.903946082232 | etot = -160.636776309246
+337600  ekin = 23.7075084795386 |  erot = 21.0316115770111 | edyn = 44.7391200565497 | ebond = 6.51435626693241 | eexcv = 0 | estk = -138.704556276395 | ehbond = -55.4350428185449 | exstk = -24.5325636769337 | ecoaxstk = 0 | edh = 4.82167302813363 | epot = -207.336133476808 | etot = -162.597013420258
+337700  ekin = 22.91674519654 |  erot = 21.6270865841552 | edyn = 44.5438317806952 | ebond = 7.47082998748387 | eexcv = 0 | estk = -137.672356010706 | ehbond = -57.4919831121104 | exstk = -25.7667454989424 | ecoaxstk = 0 | edh = 4.84322326474793 | epot = -208.617031369527 | etot = -164.073199588832
+337800  ekin = 22.4883507276973 |  erot = 19.7930636759664 | edyn = 42.2814144036637 | ebond = 7.3289992204497 | eexcv = 0 | estk = -139.915636164429 | ehbond = -58.3670866414067 | exstk = -24.3912660686039 | ecoaxstk = 0 | edh = 4.87989185474004 | epot = -210.46509779925 | etot = -168.183683395586
+337900  ekin = 21.8940197785021 |  erot = 21.4447248004182 | edyn = 43.3387445789203 | ebond = 6.22704510429986 | eexcv = 0 | estk = -140.117989757414 | ehbond = -56.0482232285502 | exstk = -23.5103500147454 | ecoaxstk = 0 | edh = 4.97017929117139 | epot = -208.479338605239 | etot = -165.140594026318
+338000  ekin = 24.6314618495979 |  erot = 21.3624268149527 | edyn = 45.9938886645506 | ebond = 6.61791076765276 | eexcv = 0 | estk = -139.750880724599 | ehbond = -55.99805757178 | exstk = -25.2819908572763 | ecoaxstk = 0 | edh = 4.9164380276819 | epot = -209.496580358321 | etot = -163.50269169377
+338100  ekin = 23.5313177459861 |  erot = 20.873433747818 | edyn = 44.404751493804 | ebond = 6.69400832200221 | eexcv = 0 | estk = -141.050843011184 | ehbond = -55.8111807627579 | exstk = -24.019471202374 | ecoaxstk = 0 | edh = 4.85468691792727 | epot = -209.332799736386 | etot = -164.928048242582
+338200  ekin = 20.7531147283134 |  erot = 23.0221245020744 | edyn = 43.7752392303878 | ebond = 7.73155687789867 | eexcv = 0 | estk = -142.087586300309 | ehbond = -57.0639335499086 | exstk = -23.7642857088929 | ecoaxstk = 0 | edh = 4.85655802934408 | epot = -210.327690651867 | etot = -166.55245142148
+338300  ekin = 23.0215749089748 |  erot = 22.552227267604 | edyn = 45.5738021765788 | ebond = 5.64854687411666 | eexcv = 0 | estk = -138.98620060918 | ehbond = -56.9116860603692 | exstk = -25.314024483034 | ecoaxstk = 0 | edh = 4.83813726044993 | epot = -210.725227018017 | etot = -165.151424841438
+338400  ekin = 23.5388749269769 |  erot = 19.8697199110129 | edyn = 43.4085948379898 | ebond = 7.19230303703783 | eexcv = 0 | estk = -139.900234590111 | ehbond = -54.0773821005398 | exstk = -23.106119266839 | ecoaxstk = 0 | edh = 4.93152927730533 | epot = -204.959903643147 | etot = -161.551308805157
+338500  ekin = 22.8941819832604 |  erot = 22.341217734848 | edyn = 45.2353997181085 | ebond = 6.90446617600157 | eexcv = 0 | estk = -141.71379314573 | ehbond = -53.5048255467812 | exstk = -23.4951622169278 | ecoaxstk = 0 | edh = 4.88149010800658 | epot = -206.927824625431 | etot = -161.692424907323
+338600  ekin = 19.8308326654612 |  erot = 20.8925637891901 | edyn = 40.7233964546513 | ebond = 7.18069352100909 | eexcv = 0 | estk = -137.563438606426 | ehbond = -53.431990406789 | exstk = -24.4584762907126 | ecoaxstk = 0 | edh = 4.88012451032755 | epot = -203.393087272591 | etot = -162.66969081794
+338700  ekin = 22.0755379870254 |  erot = 20.3692151657589 | edyn = 42.4447531527843 | ebond = 8.81160007122922 | eexcv = 0 | estk = -142.889434879824 | ehbond = -56.9955007309639 | exstk = -23.7543361709622 | ecoaxstk = 0 | edh = 4.97577013049359 | epot = -209.851901580027 | etot = -167.407148427243
+338800  ekin = 19.025050520207 |  erot = 21.3649206381553 | edyn = 40.3899711583624 | ebond = 8.39901637585929 | eexcv = 0 | estk = -139.257700993659 | ehbond = -56.7916654707527 | exstk = -22.5953141216047 | ecoaxstk = 0 | edh = 5.06083787882516 | epot = -205.184826331332 | etot = -164.79485517297
+338900  ekin = 20.7709667870443 |  erot = 23.9204976864073 | edyn = 44.6914644734516 | ebond = 6.27176160254097 | eexcv = 0 | estk = -139.400222306143 | ehbond = -54.5806489465476 | exstk = -24.0673414246583 | ecoaxstk = 0 | edh = 5.00604615848546 | epot = -206.770404916322 | etot = -162.078940442871
+339000  ekin = 23.5971690282172 |  erot = 24.0289805377692 | edyn = 47.6261495659864 | ebond = 6.04487927376757 | eexcv = 0.0257863297203312 | estk = -139.483933938955 | ehbond = -54.070785175034 | exstk = -23.9789641192183 | ecoaxstk = 0 | edh = 5.05678035721603 | epot = -206.406237272504 | etot = -158.780087706517
+339100  ekin = 22.0085160761564 |  erot = 19.5837634918455 | edyn = 41.592279568002 | ebond = 7.32530534556345 | eexcv = 0 | estk = -139.833308435183 | ehbond = -52.4878324947693 | exstk = -23.7743878428094 | ecoaxstk = 0 | edh = 5.00806249005816 | epot = -203.76216093714 | etot = -162.169881369138
+339200  ekin = 22.8413947843391 |  erot = 21.0682984053307 | edyn = 43.9096931896698 | ebond = 7.05603946085863 | eexcv = 0 | estk = -137.500468979688 | ehbond = -54.6930331579684 | exstk = -24.1730471306207 | ecoaxstk = 0 | edh = 4.88717165415491 | epot = -204.423338153264 | etot = -160.513644963594
+339300  ekin = 25.3248008363484 |  erot = 21.897057914489 | edyn = 47.2218587508374 | ebond = 5.99436850178211 | eexcv = 0 | estk = -137.681554407253 | ehbond = -54.2055298130873 | exstk = -22.7534819956743 | ecoaxstk = 0 | edh = 5.00420257072106 | epot = -203.641995143511 | etot = -156.420136392674
+339400  ekin = 20.9406230051262 |  erot = 24.2620213520866 | edyn = 45.2026443572128 | ebond = 7.48353299180729 | eexcv = 0 | estk = -135.47131269774 | ehbond = -52.8679390224404 | exstk = -25.7920734356236 | ecoaxstk = 0 | edh = 4.9732592069718 | epot = -201.674532957025 | etot = -156.471888599812
+339500  ekin = 19.6121428272592 |  erot = 23.6211040085038 | edyn = 43.233246835763 | ebond = 6.30824596130798 | eexcv = 0 | estk = -137.802492248245 | ehbond = -54.0587762156095 | exstk = -25.2433095947655 | ecoaxstk = 0 | edh = 4.95848461187604 | epot = -205.837847485436 | etot = -162.604600649673
+339600  ekin = 20.6918460126025 |  erot = 22.7251306064903 | edyn = 43.4169766190928 | ebond = 7.05081913597856 | eexcv = 0.13870398576036 | estk = -139.461617755013 | ehbond = -55.7051680497646 | exstk = -24.2643560765271 | ecoaxstk = 0 | edh = 5.06688592112905 | epot = -207.174732838437 | etot = -163.757756219344
+339700  ekin = 21.3799762164671 |  erot = 22.1099224559364 | edyn = 43.4898986724035 | ebond = 7.47877502069963 | eexcv = 0 | estk = -139.359365161998 | ehbond = -56.5281949715732 | exstk = -22.7645212254951 | ecoaxstk = 0 | edh = 5.08263931998132 | epot = -206.090667018385 | etot = -162.600768345982
+339800  ekin = 20.3922793906314 |  erot = 22.5865549095165 | edyn = 42.9788343001479 | ebond = 7.45503106417348 | eexcv = 0 | estk = -139.1709809976 | ehbond = -56.0348730754607 | exstk = -23.3735450293283 | ecoaxstk = 0 | edh = 5.11976027720159 | epot = -206.004607761014 | etot = -163.025773460866
+339900  ekin = 22.8572080020221 |  erot = 18.4775368993964 | edyn = 41.3347449014185 | ebond = 5.92564829456287 | eexcv = 0 | estk = -138.838437701986 | ehbond = -53.3725696167841 | exstk = -23.1355957722067 | ecoaxstk = 0 | edh = 5.06938513583888 | epot = -204.351569660575 | etot = -163.016824759157
+340000  ekin = 21.827739972177 |  erot = 22.2828635190004 | edyn = 44.1106034911774 | ebond = 6.27814503950578 | eexcv = 0 | estk = -138.899151724884 | ehbond = -57.611501862163 | exstk = -22.8577570531425 | ecoaxstk = 0 | edh = 5.1338990384955 | epot = -207.956366562188 | etot = -163.845763071011
+340100  ekin = 20.7370566087493 |  erot = 22.8038170970767 | edyn = 43.540873705826 | ebond = 7.36686814048962 | eexcv = 0 | estk = -138.167659583391 | ehbond = -53.9733019056789 | exstk = -23.519333375062 | ecoaxstk = 0 | edh = 5.01159900849704 | epot = -203.281827715145 | etot = -159.740954009319
+340200  ekin = 20.9214659102832 |  erot = 22.9164774914651 | edyn = 43.8379434017483 | ebond = 6.58046820977075 | eexcv = 0 | estk = -141.931889713661 | ehbond = -56.2227333490992 | exstk = -23.5665716561656 | ecoaxstk = 0 | edh = 4.9624512777557 | epot = -210.1782752314 | etot = -166.340331829651
+340300  ekin = 20.2335110210477 |  erot = 22.2051323687397 | edyn = 42.4386433897874 | ebond = 5.965788842511 | eexcv = 0 | estk = -140.217437506172 | ehbond = -58.5332151328366 | exstk = -23.0383227675711 | ecoaxstk = 0 | edh = 5.02511778491101 | epot = -210.798068779158 | etot = -168.35942538937
+340400  ekin = 21.6398191637639 |  erot = 21.2407236052061 | edyn = 42.88054276897 | ebond = 8.01679673449925 | eexcv = 0 | estk = -139.074657019517 | ehbond = -57.4513606078974 | exstk = -24.1846441706702 | ecoaxstk = 0 | edh = 5.05960152900104 | epot = -207.634263534584 | etot = -164.753720765614
+340500  ekin = 21.7621486964253 |  erot = 19.3031860094631 | edyn = 41.0653347058884 | ebond = 8.57564100574258 | eexcv = 0 | estk = -137.500910889769 | ehbond = -55.7828515360325 | exstk = -23.9627468850071 | ecoaxstk = 0 | edh = 4.99018639902996 | epot = -203.680681906036 | etot = -162.615347200147
+340600  ekin = 25.8268681909605 |  erot = 20.3829055277364 | edyn = 46.2097737186969 | ebond = 6.57853208971076 | eexcv = 0 | estk = -140.916364932118 | ehbond = -56.6712932551158 | exstk = -24.3355651177708 | ecoaxstk = 0 | edh = 4.91903715900965 | epot = -210.425654056284 | etot = -164.215880337588
+340700  ekin = 22.0235090105428 |  erot = 22.9838845756889 | edyn = 45.0073935862317 | ebond = 6.85777273698796 | eexcv = 0 | estk = -138.671215327168 | ehbond = -52.655005419869 | exstk = -24.7229386405599 | ecoaxstk = 0 | edh = 4.94004315806995 | epot = -204.251343492539 | etot = -159.243949906307
+340800  ekin = 23.8822524842231 |  erot = 20.5312016350559 | edyn = 44.413454119279 | ebond = 7.32834191544107 | eexcv = 0 | estk = -136.560070851441 | ehbond = -54.6083617300752 | exstk = -23.9966087639357 | ecoaxstk = 0 | edh = 4.90315485395544 | epot = -202.933544576055 | etot = -158.520090456776
+340900  ekin = 23.0705650490119 |  erot = 20.4470718503975 | edyn = 43.5176368994095 | ebond = 5.7984770386231 | eexcv = 0 | estk = -138.344348048987 | ehbond = -56.4312839014139 | exstk = -24.5272708430411 | ecoaxstk = 0 | edh = 4.84779142558273 | epot = -208.656634329236 | etot = -165.138997429827
+341000  ekin = 22.8970201255224 |  erot = 23.8589355408797 | edyn = 46.7559556664021 | ebond = 6.69926965690272 | eexcv = 0 | estk = -135.839290458027 | ehbond = -59.2009224202537 | exstk = -24.5330669717211 | ecoaxstk = 0 | edh = 4.71023449682415 | epot = -208.163775696275 | etot = -161.407820029873
+341100  ekin = 23.8968185289308 |  erot = 19.9763509852774 | edyn = 43.8731695142082 | ebond = 8.34848485088578 | eexcv = 0 | estk = -135.553645253064 | ehbond = -57.0401494920197 | exstk = -24.3360707183955 | ecoaxstk = 0 | edh = 4.62930735549562 | epot = -203.952073257098 | etot = -160.07890374289
+341200  ekin = 23.422742147734 |  erot = 22.7141294280059 | edyn = 46.13687157574 | ebond = 6.54400201659611 | eexcv = 0 | estk = -133.659025584015 | ehbond = -57.7534111945074 | exstk = -25.4104727385066 | ecoaxstk = 0 | edh = 4.62658968527045 | epot = -205.652317815163 | etot = -159.515446239423
+341300  ekin = 23.6664135315475 |  erot = 23.2519889304125 | edyn = 46.9184024619599 | ebond = 6.51554791467017 | eexcv = 0 | estk = -136.910670606057 | ehbond = -59.2734350386965 | exstk = -23.190046215063 | ecoaxstk = 0 | edh = 4.65935995396128 | epot = -208.199243991185 | etot = -161.280841529225
+341400  ekin = 22.6381726797962 |  erot = 22.1106993838488 | edyn = 44.748872063645 | ebond = 6.79671679117884 | eexcv = 0 | estk = -136.419877242006 | ehbond = -58.5491908596404 | exstk = -24.5521325850302 | ecoaxstk = 0 | edh = 4.66592222392677 | epot = -208.058561671571 | etot = -163.309689607926
+341500  ekin = 23.8990724991894 |  erot = 24.4377300673184 | edyn = 48.3368025665077 | ebond = 7.67098827246043 | eexcv = 0 | estk = -137.448559882876 | ehbond = -58.5907281899576 | exstk = -25.8717443262309 | ecoaxstk = 0 | edh = 4.66159075107824 | epot = -209.578453375526 | etot = -161.241650809018
+341600  ekin = 23.0647901936957 |  erot = 22.5837309432673 | edyn = 45.648521136963 | ebond = 8.30466612780823 | eexcv = 0 | estk = -134.676590360836 | ehbond = -57.2055922361057 | exstk = -26.0778034978354 | ecoaxstk = 0 | edh = 4.71333424180789 | epot = -204.941985725161 | etot = -159.293464588198
+341700  ekin = 25.1870710618267 |  erot = 21.7705597908316 | edyn = 46.9576308526583 | ebond = 6.03891368839676 | eexcv = 0 | estk = -137.613685797376 | ehbond = -56.2553514665419 | exstk = -24.2871325778823 | ecoaxstk = 0 | edh = 4.81408710569188 | epot = -207.303169047712 | etot = -160.345538195054
+341800  ekin = 22.8828773041162 |  erot = 22.9581824596977 | edyn = 45.8410597638139 | ebond = 6.14004018482177 | eexcv = 0 | estk = -135.984099796976 | ehbond = -57.5346950286268 | exstk = -25.0287154285288 | ecoaxstk = 0 | edh = 4.75655712170868 | epot = -207.650912947601 | etot = -161.809853183788
+341900  ekin = 22.7592413541556 |  erot = 23.375599970672 | edyn = 46.1348413248276 | ebond = 6.03764140455259 | eexcv = 0 | estk = -137.267203116694 | ehbond = -60.6411873785992 | exstk = -24.4637123297524 | ecoaxstk = 0 | edh = 4.74744783338398 | epot = -211.587013587109 | etot = -165.452172262281
+342000  ekin = 19.619439227926 |  erot = 22.1580050964047 | edyn = 41.7774443243307 | ebond = 6.38930393298639 | eexcv = 0 | estk = -138.419531218741 | ehbond = -58.1992702084842 | exstk = -24.6801712236862 | ecoaxstk = 0 | edh = 4.80663071155677 | epot = -210.103038006368 | etot = -168.325593682037
+342100  ekin = 23.9883047552193 |  erot = 23.4705187643208 | edyn = 47.4588235195401 | ebond = 7.08770787609751 | eexcv = 0 | estk = -137.08063440865 | ehbond = -56.1010206995573 | exstk = -26.3421899928929 | ecoaxstk = 0 | edh = 4.73476918086698 | epot = -207.701368044135 | etot = -160.242544524595
+342200  ekin = 22.5645791404679 |  erot = 24.7242074705395 | edyn = 47.2887866110075 | ebond = 7.54249000741122 | eexcv = 0 | estk = -133.834103238407 | ehbond = -56.3446085383649 | exstk = -24.7001989684828 | ecoaxstk = 0 | edh = 4.81791883666823 | epot = -202.518501901176 | etot = -155.229715290168
+342300  ekin = 21.7688479513581 |  erot = 20.2095273446594 | edyn = 41.9783752960175 | ebond = 7.1803011032965 | eexcv = 0 | estk = -137.22294182889 | ehbond = -57.7038751198231 | exstk = -24.4130858048424 | ecoaxstk = 0 | edh = 4.84868512998976 | epot = -207.310916520269 | etot = -165.332541224251
+342400  ekin = 20.6038966438173 |  erot = 20.5466716645263 | edyn = 41.1505683083436 | ebond = 5.62184304474503 | eexcv = 0 | estk = -134.717861877606 | ehbond = -57.8093665268126 | exstk = -25.6467592928087 | ecoaxstk = 0 | edh = 4.75799598281207 | epot = -207.79414866967 | etot = -166.643580361327
+342500  ekin = 20.666377280194 |  erot = 21.9295995544169 | edyn = 42.595976834611 | ebond = 6.69404425708171 | eexcv = 0 | estk = -134.679635736775 | ehbond = -58.304918956741 | exstk = -25.6455707899287 | ecoaxstk = 0 | edh = 4.72778873711089 | epot = -207.208292489252 | etot = -164.612315654641
+342600  ekin = 19.4826639625999 |  erot = 26.0457686068163 | edyn = 45.5284325694162 | ebond = 6.00815158721933 | eexcv = 0 | estk = -134.561531655422 | ehbond = -60.7120775199282 | exstk = -24.8471715653273 | ecoaxstk = 0 | edh = 4.71350542793823 | epot = -209.39912372552 | etot = -163.870691156104
+342700  ekin = 21.0606784177922 |  erot = 19.7961907231035 | edyn = 40.8568691408957 | ebond = 7.41395827680669 | eexcv = 0 | estk = -138.165404691187 | ehbond = -59.7893412497062 | exstk = -24.3090355919392 | ecoaxstk = 0 | edh = 4.77424449697574 | epot = -210.07557875905 | etot = -169.218709618155
+342800  ekin = 22.4974820459856 |  erot = 21.5190041072032 | edyn = 44.0164861531888 | ebond = 6.46343381926019 | eexcv = 0 | estk = -136.450558229776 | ehbond = -59.6576911063502 | exstk = -25.9661161733039 | ecoaxstk = 0 | edh = 4.68259103886115 | epot = -210.928340651309 | etot = -166.91185449812
+342900  ekin = 18.946365271796 |  erot = 20.9766477104369 | edyn = 39.9230129822329 | ebond = 8.57468072783586 | eexcv = 0 | estk = -139.83414876284 | ehbond = -57.8585990840887 | exstk = -25.1643443277901 | ecoaxstk = 0 | edh = 4.71404035232007 | epot = -209.568371094563 | etot = -169.64535811233
+343000  ekin = 20.7589294255707 |  erot = 19.9890962693246 | edyn = 40.7480256948953 | ebond = 8.61257463328063 | eexcv = 0 | estk = -139.808577454511 | ehbond = -58.6951416078662 | exstk = -22.5881128741691 | ecoaxstk = 0 | edh = 4.78827862671517 | epot = -207.690978676551 | etot = -166.942952981655
+343100  ekin = 21.3252903260449 |  erot = 23.6166925664998 | edyn = 44.9419828925447 | ebond = 6.58164526082844 | eexcv = 0 | estk = -137.153791898647 | ehbond = -58.9443330703642 | exstk = -23.9654418752879 | ecoaxstk = 0 | edh = 4.83798107761426 | epot = -208.643940505856 | etot = -163.701957613311
+343200  ekin = 22.6769308776903 |  erot = 20.8247803648236 | edyn = 43.5017112425139 | ebond = 5.60775241748546 | eexcv = 0 | estk = -138.200437152057 | ehbond = -58.1785124819387 | exstk = -24.3744806789347 | ecoaxstk = 0 | edh = 4.9055037613844 | epot = -210.240174134061 | etot = -166.738462891547
+343300  ekin = 18.9538946392446 |  erot = 22.8838871461986 | edyn = 41.8377817854433 | ebond = 6.49065919815274 | eexcv = 0 | estk = -138.158674652055 | ehbond = -55.4848788849474 | exstk = -24.4860827461963 | ecoaxstk = 0 | edh = 4.91843107337598 | epot = -206.72054601167 | etot = -164.882764226226
+343400  ekin = 21.7462157543866 |  erot = 25.6470269117249 | edyn = 47.3932426661115 | ebond = 6.35313706360184 | eexcv = 0 | estk = -138.159270281621 | ehbond = -58.188437539355 | exstk = -25.1781478064455 | ecoaxstk = 0 | edh = 4.82314722966898 | epot = -210.349571334151 | etot = -162.956328668039
+343500  ekin = 21.4802118902619 |  erot = 22.4958668624319 | edyn = 43.9760787526938 | ebond = 5.9579028600702 | eexcv = 0 | estk = -139.191073406405 | ehbond = -58.8852371602979 | exstk = -24.5034498414863 | ecoaxstk = 0 | edh = 4.86339987231861 | epot = -211.758457675801 | etot = -167.782378923107
+343600  ekin = 19.948264459858 |  erot = 20.5665431233628 | edyn = 40.5148075832208 | ebond = 6.64186899635921 | eexcv = 0 | estk = -138.028558761482 | ehbond = -55.621470217334 | exstk = -24.4592233307128 | ecoaxstk = 0 | edh = 4.86057419183302 | epot = -206.606809121337 | etot = -166.092001538116
+343700  ekin = 21.0292641779685 |  erot = 20.5590310210931 | edyn = 41.5882951990617 | ebond = 5.61471259918191 | eexcv = 0 | estk = -138.718146086518 | ehbond = -56.6830272015469 | exstk = -23.300397398007 | ecoaxstk = 0 | edh = 4.92526078389093 | epot = -208.161597302999 | etot = -166.573302103938
+343800  ekin = 22.9653558692159 |  erot = 21.7160231662582 | edyn = 44.6813790354741 | ebond = 7.30431262097802 | eexcv = 0 | estk = -137.975344700408 | ehbond = -55.5234926103793 | exstk = -24.5703984231348 | ecoaxstk = 0 | edh = 4.95874721536127 | epot = -205.806175897583 | etot = -161.124796862109
+343900  ekin = 20.8748242360048 |  erot = 21.6815552550758 | edyn = 42.5563794910806 | ebond = 7.69620104770247 | eexcv = 0 | estk = -133.533562896273 | ehbond = -57.5783692800082 | exstk = -24.5042192535292 | ecoaxstk = 0 | edh = 4.87503651389966 | epot = -203.044913868208 | etot = -160.488534377128
+344000  ekin = 20.1722126683592 |  erot = 21.8726897504601 | edyn = 42.0449024188193 | ebond = 7.49864230334076 | eexcv = 0 | estk = -136.408050464895 | ehbond = -55.5455977112187 | exstk = -24.9930722348634 | ecoaxstk = 0 | edh = 4.83287771129331 | epot = -204.615200396343 | etot = -162.570297977524
+344100  ekin = 23.6188018985304 |  erot = 20.8327599585211 | edyn = 44.4515618570515 | ebond = 7.7895928070846 | eexcv = 0 | estk = -133.707399012619 | ehbond = -60.155990141508 | exstk = -25.3473081733956 | ecoaxstk = 0 | edh = 4.71894516708631 | epot = -206.702159353351 | etot = -162.2505974963
+344200  ekin = 22.0362196908572 |  erot = 20.9519240802192 | edyn = 42.9881437710765 | ebond = 6.46541817453791 | eexcv = 0 | estk = -135.921031263789 | ehbond = -57.0063566331173 | exstk = -24.8335467730648 | ecoaxstk = 0 | edh = 4.80297371190527 | epot = -206.492542783528 | etot = -163.504399012451
+344300  ekin = 22.7733897776591 |  erot = 22.5178900132367 | edyn = 45.2912797908958 | ebond = 6.73086550180624 | eexcv = 0 | estk = -139.269033932647 | ehbond = -57.0295172715336 | exstk = -24.2749046015468 | ecoaxstk = 0 | edh = 4.78109399040067 | epot = -209.061496313521 | etot = -163.770216522625
+344400  ekin = 23.9549401068006 |  erot = 21.1025171843847 | edyn = 45.0574572911853 | ebond = 8.98838704168093 | eexcv = 0 | estk = -139.260020651345 | ehbond = -57.4077556192371 | exstk = -25.2829851246311 | ecoaxstk = 0 | edh = 4.81644847534746 | epot = -208.145925878185 | etot = -163.088468587
+344500  ekin = 23.5286564197135 |  erot = 21.3506912675986 | edyn = 44.8793476873122 | ebond = 7.98533390444368 | eexcv = 0 | estk = -135.157708565517 | ehbond = -58.7979193454289 | exstk = -23.8478378707153 | ecoaxstk = 0 | edh = 4.8722809505212 | epot = -204.945850926696 | etot = -160.066503239384
+344600  ekin = 21.1509139042138 |  erot = 20.8578063023481 | edyn = 42.0087202065619 | ebond = 6.11825408003003 | eexcv = 0 | estk = -136.238856357044 | ehbond = -56.5854112363759 | exstk = -24.4465279906859 | ecoaxstk = 0 | edh = 4.83336462354157 | epot = -206.319176880534 | etot = -164.310456673973
+344700  ekin = 21.1391448459323 |  erot = 23.6475246617096 | edyn = 44.786669507642 | ebond = 5.93425840778126 | eexcv = 0 | estk = -137.586192039176 | ehbond = -53.8743405393513 | exstk = -24.1385765040196 | ecoaxstk = 0 | edh = 4.86335834298436 | epot = -204.801492331781 | etot = -160.014822824139
+344800  ekin = 21.9321104815398 |  erot = 20.5689657940483 | edyn = 42.501076275588 | ebond = 6.8929070349645 | eexcv = 0 | estk = -136.232081462508 | ehbond = -56.2606781684109 | exstk = -25.6037744843866 | ecoaxstk = 0 | edh = 4.86173061987485 | epot = -206.341896460466 | etot = -163.840820184878
+344900  ekin = 24.50253205934 |  erot = 20.2707717848822 | edyn = 44.7733038442222 | ebond = 5.80250144444276 | eexcv = 0 | estk = -136.143566931568 | ehbond = -56.9187223208776 | exstk = -23.2529969667516 | ecoaxstk = 0 | edh = 4.94937899869931 | epot = -205.563405776055 | etot = -160.790101931833
+345000  ekin = 23.4549881714207 |  erot = 20.9168200429557 | edyn = 44.3718082143764 | ebond = 8.27418966370328 | eexcv = 0 | estk = -135.21678891664 | ehbond = -58.7707293538459 | exstk = -25.1329975092224 | ecoaxstk = 0 | edh = 4.88135463878461 | epot = -205.96497147722 | etot = -161.593163262844
+345100  ekin = 23.9714282894326 |  erot = 22.0230807152449 | edyn = 45.9945090046775 | ebond = 7.24629588629655 | eexcv = 0 | estk = -137.798888589116 | ehbond = -55.4779647980885 | exstk = -24.8988888897552 | ecoaxstk = 0 | edh = 4.91875768824032 | epot = -206.010688702423 | etot = -160.016179697745
+345200  ekin = 22.0303116545905 |  erot = 24.2837409243909 | edyn = 46.3140525789814 | ebond = 7.05953554244741 | eexcv = 0 | estk = -138.020976462049 | ehbond = -55.7843819717873 | exstk = -25.3926552079127 | ecoaxstk = 0 | edh = 4.79744358003244 | epot = -207.341034519269 | etot = -161.026981940287
+345300  ekin = 24.8656436779603 |  erot = 23.5180122460222 | edyn = 48.3836559239825 | ebond = 7.49224440665703 | eexcv = 0 | estk = -140.724088664164 | ehbond = -53.7174703165496 | exstk = -23.9321936606545 | ecoaxstk = 0 | edh = 4.87482741453305 | epot = -206.006680820178 | etot = -157.623024896195
+345400  ekin = 24.1826501363393 |  erot = 22.8847422548678 | edyn = 47.0673923912071 | ebond = 7.43276369694145 | eexcv = 0 | estk = -138.190122353733 | ehbond = -55.2601220914421 | exstk = -24.9481229861992 | ecoaxstk = 0 | edh = 4.83377467816445 | epot = -206.131829056268 | etot = -159.064436665061
+345500  ekin = 23.6485338845071 |  erot = 18.7833387780864 | edyn = 42.4318726625935 | ebond = 7.88417579227461 | eexcv = 0 | estk = -137.19897301505 | ehbond = -52.8446847252415 | exstk = -24.3046488710409 | ecoaxstk = 0 | edh = 4.9313123046834 | epot = -201.532818514374 | etot = -159.100945851781
+345600  ekin = 21.3431409136509 |  erot = 22.3936328753925 | edyn = 43.7367737890433 | ebond = 5.9330360733196 | eexcv = 0.0419552420035643 | estk = -136.699574691383 | ehbond = -56.403861948543 | exstk = -24.1945638927937 | ecoaxstk = 0 | edh = 4.97835553779529 | epot = -206.344653679601 | etot = -162.607879890557
+345700  ekin = 22.8361557430221 |  erot = 22.3041795923156 | edyn = 45.1403353353377 | ebond = 7.52946432245877 | eexcv = 0 | estk = -138.897540946309 | ehbond = -58.9696730036363 | exstk = -23.8440364320244 | ecoaxstk = 0 | edh = 4.91710149595978 | epot = -209.264684563551 | etot = -164.124349228214
+345800  ekin = 22.1455621751583 |  erot = 19.7162919122326 | edyn = 41.8618540873908 | ebond = 8.44305457243505 | eexcv = 0 | estk = -141.720561279126 | ehbond = -56.7211251688062 | exstk = -23.6076285636314 | ecoaxstk = 0 | edh = 4.90431581383479 | epot = -208.701944625294 | etot = -166.840090537903
+345900  ekin = 21.1685654876673 |  erot = 23.6142434417461 | edyn = 44.7828089294134 | ebond = 6.70740539463047 | eexcv = 0 | estk = -140.117970965954 | ehbond = -56.9449136830165 | exstk = -22.6233339384795 | ecoaxstk = 0 | edh = 4.85537661781116 | epot = -208.123436575008 | etot = -163.340627645595
+346000  ekin = 22.6963463658671 |  erot = 21.1009355012153 | edyn = 43.7972818670823 | ebond = 6.64962993570141 | eexcv = 0 | estk = -139.001751214168 | ehbond = -54.2217618601295 | exstk = -25.0635814878673 | ecoaxstk = 0 | edh = 4.86859924617285 | epot = -206.768865380291 | etot = -162.971583513209
+346100  ekin = 22.1049771529441 |  erot = 19.8879137879368 | edyn = 41.992890940881 | ebond = 7.64206944225487 | eexcv = 0 | estk = -139.454129938062 | ehbond = -55.7942771793365 | exstk = -24.2168903190986 | ecoaxstk = 0 | edh = 4.93211280178811 | epot = -206.891115192454 | etot = -164.898224251573
+346200  ekin = 23.0369092312584 |  erot = 20.1784266038588 | edyn = 43.2153358351172 | ebond = 7.13998803258894 | eexcv = 0 | estk = -138.736075688864 | ehbond = -58.7205175792759 | exstk = -23.0709215177343 | ecoaxstk = 0 | edh = 4.94287827181129 | epot = -208.444648481474 | etot = -165.229312646356
+346300  ekin = 24.4272848160768 |  erot = 22.0544127546727 | edyn = 46.4816975707495 | ebond = 6.19981555515276 | eexcv = 0 | estk = -140.122142366949 | ehbond = -56.3442097416219 | exstk = -23.3884586215983 | ecoaxstk = 0 | edh = 4.90578920926188 | epot = -208.749205965754 | etot = -162.267508395005
+346400  ekin = 21.8846304262086 |  erot = 23.1353142598997 | edyn = 45.0199446861082 | ebond = 6.39374255820313 | eexcv = 0 | estk = -138.582422750306 | ehbond = -56.7606756395919 | exstk = -24.0886624172167 | ecoaxstk = 0 | edh = 4.89556137687898 | epot = -208.142456872032 | etot = -163.122512185924
+346500  ekin = 21.0775560541937 |  erot = 19.984686827829 | edyn = 41.0622428820227 | ebond = 6.44026163990023 | eexcv = 0 | estk = -139.702982504223 | ehbond = -54.4185162529557 | exstk = -24.8025284233778 | ecoaxstk = 0 | edh = 4.97227498394698 | epot = -207.511490556709 | etot = -166.449247674687
+346600  ekin = 22.1875305381838 |  erot = 21.6595898865037 | edyn = 43.8471204246875 | ebond = 6.03266054937417 | eexcv = 0 | estk = -136.316083480721 | ehbond = -57.6122401695179 | exstk = -24.0479722481796 | ecoaxstk = 0 | edh = 4.90107740953254 | epot = -207.042557939512 | etot = -163.195437514824
+346700  ekin = 24.2447909000449 |  erot = 21.4135905809381 | edyn = 45.658381480983 | ebond = 6.92648292513918 | eexcv = 0 | estk = -137.830415718098 | ehbond = -56.4531937306103 | exstk = -24.4793235725926 | ecoaxstk = 0 | edh = 4.8238289715777 | epot = -207.012621124584 | etot = -161.354239643601
+346800  ekin = 23.4376213582313 |  erot = 20.4194049346102 | edyn = 43.8570262928415 | ebond = 6.62369976844712 | eexcv = 0 | estk = -136.198234996721 | ehbond = -58.9201269683422 | exstk = -23.0082671974106 | ecoaxstk = 0 | edh = 4.82273814903861 | epot = -206.680191244989 | etot = -162.823164952147
+346900  ekin = 23.1602525643501 |  erot = 23.5832514620271 | edyn = 46.7435040263773 | ebond = 6.94026202766005 | eexcv = 0 | estk = -135.020347993605 | ehbond = -58.2207228873552 | exstk = -25.3329436061294 | ecoaxstk = 0 | edh = 4.77941606574011 | epot = -206.854336393689 | etot = -160.110832367312
+347000  ekin = 21.540713058596 |  erot = 23.8894563741029 | edyn = 45.4301694326989 | ebond = 6.79187722612556 | eexcv = 0 | estk = -134.847333485854 | ehbond = -57.7547181774267 | exstk = -26.2524820152438 | ecoaxstk = 0 | edh = 4.79006923674355 | epot = -207.272587215655 | etot = -161.842417782956
+347100  ekin = 22.517416912569 |  erot = 20.8895963909107 | edyn = 43.4070133034796 | ebond = 8.41468851337402 | eexcv = 0 | estk = -138.789854160424 | ehbond = -57.0460064220674 | exstk = -25.2378993364021 | ecoaxstk = 0 | edh = 4.84409384824471 | epot = -207.814977557275 | etot = -164.407964253796
+347200  ekin = 24.3977486867443 |  erot = 23.6680996735933 | edyn = 48.0658483603377 | ebond = 6.89720039839349 | eexcv = 0 | estk = -135.797722499964 | ehbond = -59.1809032879514 | exstk = -25.7960202836977 | ecoaxstk = 0 | edh = 4.76370685703235 | epot = -209.113738816187 | etot = -161.047890455849
+347300  ekin = 24.9908095102354 |  erot = 19.4298384457724 | edyn = 44.4206479560078 | ebond = 7.36228370710018 | eexcv = 0 | estk = -135.037420921538 | ehbond = -55.8864548985008 | exstk = -25.7676572813234 | ecoaxstk = 0 | edh = 4.80644712533874 | epot = -204.522802268924 | etot = -160.102154312916
+347400  ekin = 23.7722870629544 |  erot = 22.5298768764171 | edyn = 46.3021639393716 | ebond = 7.42027563436494 | eexcv = 0 | estk = -137.289866484469 | ehbond = -59.3312833374242 | exstk = -24.0217040505395 | ecoaxstk = 0 | edh = 4.84391315896174 | epot = -208.378665079106 | etot = -162.076501139735
+347500  ekin = 19.2515125709978 |  erot = 22.7463655463512 | edyn = 41.9978781173491 | ebond = 7.04248382735917 | eexcv = 0 | estk = -135.290940881139 | ehbond = -53.7813637851328 | exstk = -25.8619032369287 | ecoaxstk = 0 | edh = 4.79064724992424 | epot = -203.101076825917 | etot = -161.103198708568
+347600  ekin = 23.7579996316665 |  erot = 22.7169031226531 | edyn = 46.4749027543196 | ebond = 8.44585621045363 | eexcv = 0 | estk = -138.311542367755 | ehbond = -56.9169582014455 | exstk = -23.9880213743126 | ecoaxstk = 0 | edh = 4.84448048127575 | epot = -205.926185251784 | etot = -159.451282497464
+347700  ekin = 23.664725004966 |  erot = 24.2815467078363 | edyn = 47.9462717128023 | ebond = 7.00098844908686 | eexcv = 0.00120285021957074 | estk = -137.414840311314 | ehbond = -56.731396389995 | exstk = -24.4149313222648 | ecoaxstk = 0 | edh = 4.9685818355693 | epot = -206.590394888699 | etot = -158.644123175896
+347800  ekin = 22.4844699261354 |  erot = 21.5886953317868 | edyn = 44.0731652579222 | ebond = 5.700247997541 | eexcv = 0 | estk = -135.369775143209 | ehbond = -57.0791205014688 | exstk = -24.2071103727278 | ecoaxstk = 0 | edh = 4.87296810675673 | epot = -206.082789913108 | etot = -162.009624655185
+347900  ekin = 24.0355808941712 |  erot = 22.0072211626798 | edyn = 46.042802056851 | ebond = 6.23470132514106 | eexcv = 0 | estk = -136.402648849212 | ehbond = -57.7066461456175 | exstk = -23.2504313496695 | ecoaxstk = 0 | edh = 4.9152710537235 | epot = -206.209753965634 | etot = -160.166951908783
+348000  ekin = 21.9511460907449 |  erot = 21.2906546558966 | edyn = 43.2418007466416 | ebond = 7.32874653419192 | eexcv = 0 | estk = -137.657266897517 | ehbond = -57.408639115191 | exstk = -22.0414029804612 | ecoaxstk = 0 | edh = 4.92678965344116 | epot = -204.851772805536 | etot = -161.609972058894
+348100  ekin = 22.0697835332109 |  erot = 23.2830783681334 | edyn = 45.3528619013443 | ebond = 6.51977725104552 | eexcv = 0 | estk = -137.93660675663 | ehbond = -56.6859352843632 | exstk = -23.8795996705606 | ecoaxstk = 0 | edh = 4.89452923183547 | epot = -207.087835228673 | etot = -161.734973327328
+348200  ekin = 24.9999321908381 |  erot = 24.0005448505778 | edyn = 49.0004770414158 | ebond = 7.36698351020644 | eexcv = 0 | estk = -139.792836687183 | ehbond = -58.4751397446049 | exstk = -24.9683375142679 | ecoaxstk = 0 | edh = 4.79887521236069 | epot = -211.070455223489 | etot = -162.069978182073
+348300  ekin = 22.2769717303247 |  erot = 21.1175911556405 | edyn = 43.3945628859652 | ebond = 6.87485845369545 | eexcv = 0 | estk = -138.739640928495 | ehbond = -55.9367100842566 | exstk = -24.0329005445252 | ecoaxstk = 0 | edh = 4.91153540466196 | epot = -206.92285769892 | etot = -163.528294812955
+348400  ekin = 23.9803017131302 |  erot = 21.6726610407642 | edyn = 45.6529627538944 | ebond = 5.87344088003148 | eexcv = 0 | estk = -138.064150147197 | ehbond = -58.7769927914193 | exstk = -24.0729930775093 | ecoaxstk = 0 | edh = 4.85351257188639 | epot = -210.187182564208 | etot = -164.534219810314
+348500  ekin = 22.4992683108469 |  erot = 21.901691850551 | edyn = 44.4009601613979 | ebond = 8.10748932026653 | eexcv = 0 | estk = -137.206515135902 | ehbond = -57.2071112146256 | exstk = -23.8175582103239 | ecoaxstk = 0 | edh = 4.741233843181 | epot = -205.382461397404 | etot = -160.981501236007
+348600  ekin = 22.0782925674109 |  erot = 23.3194708809255 | edyn = 45.3977634483363 | ebond = 6.10541613067199 | eexcv = 0 | estk = -137.027507963688 | ehbond = -56.8876011823595 | exstk = -24.6522994922082 | ecoaxstk = 0 | edh = 4.7790366404993 | epot = -207.682955867084 | etot = -162.285192418748
+348700  ekin = 22.0325742534552 |  erot = 24.176783763835 | edyn = 46.2093580172903 | ebond = 7.47232340139955 | eexcv = 0 | estk = -136.63047158076 | ehbond = -56.6705739463465 | exstk = -24.6705101969165 | ecoaxstk = 0 | edh = 4.74058078647681 | epot = -205.758651536146 | etot = -159.549293518856
+348800  ekin = 25.3757822153561 |  erot = 22.1905558893278 | edyn = 47.566338104684 | ebond = 7.39291943071452 | eexcv = 0 | estk = -138.083279995021 | ehbond = -57.7919206339615 | exstk = -24.4940736951375 | ecoaxstk = 0 | edh = 4.80722542911791 | epot = -208.169129464288 | etot = -160.602791359604
+348900  ekin = 24.4924222363015 |  erot = 21.0698419613972 | edyn = 45.5622641976987 | ebond = 6.87371271876118 | eexcv = 0 | estk = -135.823448103637 | ehbond = -58.7826111746819 | exstk = -24.2321124214012 | ecoaxstk = 0 | edh = 4.78366155989645 | epot = -207.180797421063 | etot = -161.618533223364
+349000  ekin = 24.553177983448 |  erot = 23.0890882819657 | edyn = 47.6422662654138 | ebond = 6.60285892680328 | eexcv = 0 | estk = -136.167061739471 | ehbond = -54.3688090081749 | exstk = -25.3371701254149 | ecoaxstk = 0 | edh = 4.77227833203622 | epot = -204.497903614221 | etot = -156.855637348807
+349100  ekin = 23.4593359585477 |  erot = 23.1715848319141 | edyn = 46.6309207904618 | ebond = 7.99862739522312 | eexcv = 0 | estk = -137.188152190917 | ehbond = -53.9207478597919 | exstk = -23.4981121836496 | ecoaxstk = 0 | edh = 4.79508591005282 | epot = -201.813298929083 | etot = -155.182378138621
+349200  ekin = 23.0087463854646 |  erot = 21.4832232751575 | edyn = 44.4919696606221 | ebond = 6.86200887174091 | eexcv = 0 | estk = -139.416318929907 | ehbond = -55.0440939432893 | exstk = -24.7352822941146 | ecoaxstk = 0 | edh = 4.81662635473689 | epot = -207.517059940833 | etot = -163.025090280211
+349300  ekin = 23.5492083928092 |  erot = 21.6986143487493 | edyn = 45.2478227415585 | ebond = 8.11902936028403 | eexcv = 0 | estk = -139.482687935449 | ehbond = -53.6249904672846 | exstk = -23.9443242089691 | ecoaxstk = 0 | edh = 4.9094144720824 | epot = -204.023558779336 | etot = -158.775736037778
+349400  ekin = 19.6010011304576 |  erot = 24.7480754448439 | edyn = 44.3490765753015 | ebond = 6.21848850466201 | eexcv = 0 | estk = -137.855748172783 | ehbond = -54.2954231222084 | exstk = -24.2766116338626 | ecoaxstk = 0 | edh = 4.88146221657522 | epot = -205.327832207617 | etot = -160.978755632315
+349500  ekin = 20.3659152442761 |  erot = 23.6769616023543 | edyn = 44.0428768466304 | ebond = 7.80317974456532 | eexcv = 0 | estk = -143.153227882278 | ehbond = -53.7579457144576 | exstk = -24.538303497166 | ecoaxstk = 0 | edh = 4.81817958756345 | epot = -208.828117761773 | etot = -164.785240915143
+349600  ekin = 21.5904248855014 |  erot = 22.0567692138148 | edyn = 43.6471940993162 | ebond = 7.0118235850136 | eexcv = 0 | estk = -138.96755516685 | ehbond = -56.4221162395423 | exstk = -22.7612104796932 | ecoaxstk = 0 | edh = 4.86281059600285 | epot = -206.276247705069 | etot = -162.629053605753
+349700  ekin = 21.6376602342619 |  erot = 20.3470437856389 | edyn = 41.9847040199008 | ebond = 6.77825158983672 | eexcv = 0 | estk = -138.082779182726 | ehbond = -57.6776394854677 | exstk = -24.2214411948633 | ecoaxstk = 0 | edh = 4.82256199102266 | epot = -208.381046282198 | etot = -166.396342262297
+349800  ekin = 21.3548746330446 |  erot = 21.0185522957574 | edyn = 42.373426928802 | ebond = 6.99139710959224 | eexcv = 0 | estk = -139.006292116852 | ehbond = -54.6013171724198 | exstk = -25.6266631998699 | ecoaxstk = 0 | edh = 4.81704700373768 | epot = -207.425828375811 | etot = -165.052401447009
+349900  ekin = 24.2243105911095 |  erot = 22.8870701896763 | edyn = 47.1113807807858 | ebond = 7.92023896319196 | eexcv = 0 | estk = -141.039140736978 | ehbond = -57.6700040568626 | exstk = -21.8350262139978 | ecoaxstk = 0 | edh = 4.94502731043434 | epot = -207.678904734213 | etot = -160.567523953427
+350000  ekin = 22.2848811902589 |  erot = 21.9673035012967 | edyn = 44.2521846915556 | ebond = 6.40477211872363 | eexcv = 0 | estk = -142.156591071426 | ehbond = -55.2037361508388 | exstk = -22.9979538311215 | ecoaxstk = 0 | edh = 4.97357104289706 | epot = -208.979937891766 | etot = -164.72775320021
+350100  ekin = 21.3348731860599 |  erot = 20.6366479616886 | edyn = 41.9715211477485 | ebond = 7.51631144018144 | eexcv = 0 | estk = -139.195809441046 | ehbond = -55.4333685330361 | exstk = -25.1147010419183 | ecoaxstk = 0 | edh = 4.95875410191344 | epot = -207.268813473906 | etot = -165.297292326157
+350200  ekin = 20.1132929496703 |  erot = 19.5067181140817 | edyn = 39.620011063752 | ebond = 8.05029810111554 | eexcv = 0 | estk = -139.216377148981 | ehbond = -58.268456832948 | exstk = -22.2704693073403 | ecoaxstk = 0 | edh = 4.9782156514316 | epot = -206.726789536722 | etot = -167.10677847297
+350300  ekin = 22.9643229178539 |  erot = 21.5504577170599 | edyn = 44.5147806349138 | ebond = 6.70686457843997 | eexcv = 0 | estk = -141.044491197733 | ehbond = -53.1580447725468 | exstk = -24.8340882699745 | ecoaxstk = 0 | edh = 4.92303693203672 | epot = -207.406722729778 | etot = -162.891942094864
+350400  ekin = 21.9307150794797 |  erot = 23.0001113145943 | edyn = 44.930826394074 | ebond = 7.26925649180626 | eexcv = 0 | estk = -141.318428557125 | ehbond = -52.9835738960322 | exstk = -24.2235830938046 | ecoaxstk = 0 | edh = 4.87574914609769 | epot = -206.380579909057 | etot = -161.449753514983
+350500  ekin = 23.014740589278 |  erot = 22.9358907238118 | edyn = 45.9506313130898 | ebond = 7.47654792540062 | eexcv = 0 | estk = -135.511090145012 | ehbond = -53.9660445315246 | exstk = -25.4536795010437 | ecoaxstk = 0 | edh = 4.80895904230844 | epot = -202.645307209871 | etot = -156.694675896781
+350600  ekin = 24.7041867912786 |  erot = 23.2123741362854 | edyn = 47.916560927564 | ebond = 6.89009997153041 | eexcv = 0 | estk = -139.355121198671 | ehbond = -53.7897023320076 | exstk = -23.0627705279221 | ecoaxstk = 0 | edh = 4.88180139996529 | epot = -204.435692687105 | etot = -156.519131759541
+350700  ekin = 22.5609545016743 |  erot = 25.043878813907 | edyn = 47.6048333155813 | ebond = 6.97615893341388 | eexcv = 0 | estk = -136.611234689791 | ehbond = -54.9072582189919 | exstk = -24.3577254045772 | ecoaxstk = 0 | edh = 4.79525549794587 | epot = -204.104803882 | etot = -156.499970566419
+350800  ekin = 22.1215468387218 |  erot = 23.7891026725844 | edyn = 45.9106495113062 | ebond = 5.90002194648404 | eexcv = 0 | estk = -137.722769287336 | ehbond = -57.2377129693513 | exstk = -23.2504824404819 | ecoaxstk = 0 | edh = 4.82531502347776 | epot = -207.485627727207 | etot = -161.574978215901
+350900  ekin = 24.9676302366866 |  erot = 21.9672750247321 | edyn = 46.9349052614186 | ebond = 6.92566904818454 | eexcv = 0 | estk = -141.82946393072 | ehbond = -55.8298062406447 | exstk = -23.8626187368959 | ecoaxstk = 0 | edh = 4.82549222721737 | epot = -209.770727632859 | etot = -162.83582237144
+351000  ekin = 23.3676120314176 |  erot = 20.2173240401624 | edyn = 43.58493607158 | ebond = 7.63816697987559 | eexcv = 0 | estk = -135.115098279575 | ehbond = -55.0033888807352 | exstk = -26.5219978488453 | ecoaxstk = 0 | edh = 4.74733810370655 | epot = -204.254979925573 | etot = -160.670043853993
+351100  ekin = 21.3914782673666 |  erot = 21.4587190105787 | edyn = 42.8501972779453 | ebond = 7.49547293462243 | eexcv = 0 | estk = -138.14955282559 | ehbond = -56.6272149800151 | exstk = -25.3875963024807 | ecoaxstk = 0 | edh = 4.72115089534874 | epot = -207.947740278115 | etot = -165.097543000169
+351200  ekin = 21.1107581032458 |  erot = 21.4982890231628 | edyn = 42.6090471264087 | ebond = 6.00326879329546 | eexcv = 0 | estk = -137.297519271232 | ehbond = -56.7519018057341 | exstk = -24.8874714888928 | ecoaxstk = 0 | edh = 4.75801644023067 | epot = -208.175607332333 | etot = -165.566560205924
+351300  ekin = 21.5154524573459 |  erot = 23.0742785337883 | edyn = 44.5897309911342 | ebond = 6.40575407417583 | eexcv = 0 | estk = -138.24667111681 | ehbond = -54.7413682630341 | exstk = -24.3928035349764 | ecoaxstk = 0 | edh = 4.79302006524567 | epot = -206.182068775399 | etot = -161.592337784265
+351400  ekin = 21.628562667298 |  erot = 21.7471018111634 | edyn = 43.3756644784614 | ebond = 7.06622359799891 | eexcv = 0.0711332420654506 | estk = -136.676279694011 | ehbond = -56.2242797011076 | exstk = -22.7712138773425 | ecoaxstk = 0 | edh = 4.81204800132743 | epot = -203.722368431069 | etot = -160.346703952608
+351500  ekin = 22.9583320898982 |  erot = 21.7070965064839 | edyn = 44.665428596382 | ebond = 6.73254908532711 | eexcv = 0 | estk = -135.390431117002 | ehbond = -57.10966879984 | exstk = -22.9622951706093 | ecoaxstk = 0 | edh = 4.7972750101751 | epot = -203.932570991949 | etot = -159.267142395567
+351600  ekin = 21.9916743753508 |  erot = 22.0467244527833 | edyn = 44.0383988281341 | ebond = 7.77771488405681 | eexcv = 0 | estk = -139.48267729225 | ehbond = -54.1010478909418 | exstk = -24.6733669989626 | ecoaxstk = 0 | edh = 4.72575754246275 | epot = -205.753619755635 | etot = -161.715220927501
+351700  ekin = 24.0319461181682 |  erot = 20.9267392980823 | edyn = 44.9586854162505 | ebond = 6.39616292866892 | eexcv = 0 | estk = -138.546498956734 | ehbond = -53.9930754410159 | exstk = -24.8097796123174 | ecoaxstk = 0 | edh = 4.77899228575059 | epot = -206.174198795648 | etot = -161.215513379397
+351800  ekin = 22.3792354704246 |  erot = 21.1694118553393 | edyn = 43.5486473257639 | ebond = 7.97225544299839 | eexcv = 0 | estk = -139.113410982081 | ehbond = -56.7354866582248 | exstk = -24.1274958183469 | ecoaxstk = 0 | edh = 4.78738052036551 | epot = -207.216757495289 | etot = -163.668110169525
+351900  ekin = 22.4896863990285 |  erot = 21.9789494442692 | edyn = 44.4686358432977 | ebond = 5.66442536353107 | eexcv = 0 | estk = -137.087065738786 | ehbond = -59.2538297967094 | exstk = -25.5685920385177 | ecoaxstk = 0 | edh = 4.70988865278532 | epot = -211.535173557697 | etot = -167.066537714399
+352000  ekin = 21.5862972445918 |  erot = 21.9463276984295 | edyn = 43.5326249430212 | ebond = 6.22622343881364 | eexcv = 0 | estk = -140.197302585622 | ehbond = -55.8303832741824 | exstk = -24.3868186811631 | ecoaxstk = 0 | edh = 4.78180194811559 | epot = -209.406479154038 | etot = -165.873854211017
+352100  ekin = 22.322295676183 |  erot = 20.4417006335276 | edyn = 42.7639963097106 | ebond = 8.06889396949006 | eexcv = 0 | estk = -137.645502995527 | ehbond = -58.1919678094624 | exstk = -23.5410394686968 | ecoaxstk = 0 | edh = 4.78659417507741 | epot = -206.523022129118 | etot = -163.759025819408
+352200  ekin = 23.5886555111994 |  erot = 21.8617412658017 | edyn = 45.4503967770011 | ebond = 7.84600776746262 | eexcv = 0 | estk = -139.100444271149 | ehbond = -58.0336872357426 | exstk = -24.7562509130774 | ecoaxstk = 0 | edh = 4.714782274456 | epot = -209.329592378051 | etot = -163.879195601049
+352300  ekin = 19.866718842857 |  erot = 22.309239359262 | edyn = 42.1759582021189 | ebond = 6.15892964826939 | eexcv = 0 | estk = -136.806168996371 | ehbond = -55.3531566682858 | exstk = -24.7097019136595 | ecoaxstk = 0 | edh = 4.74622239653906 | epot = -205.963875533508 | etot = -163.787917331389
+352400  ekin = 20.7158054282419 |  erot = 21.6665209507798 | edyn = 42.3823263790216 | ebond = 7.35639479319151 | eexcv = 0 | estk = -138.776130212279 | ehbond = -54.8392898775036 | exstk = -26.3159920106291 | ecoaxstk = 0 | edh = 4.74394684529079 | epot = -207.83107046193 | etot = -165.448744082908
+352500  ekin = 20.581463379149 |  erot = 24.593325557169 | edyn = 45.1747889363179 | ebond = 7.92451322854046 | eexcv = 0 | estk = -136.116389813411 | ehbond = -57.327224765675 | exstk = -24.9998365699088 | ecoaxstk = 0 | edh = 4.80348358638125 | epot = -205.715454334073 | etot = -160.540665397755
+352600  ekin = 20.3201076142368 |  erot = 21.1629018134884 | edyn = 41.4830094277252 | ebond = 6.09880145833326 | eexcv = 0 | estk = -136.517504046433 | ehbond = -57.8125897566672 | exstk = -24.5290796586795 | ecoaxstk = 0 | edh = 4.77732787195171 | epot = -207.983044131495 | etot = -166.50003470377
+352700  ekin = 19.8269025553633 |  erot = 24.0951160087819 | edyn = 43.9220185641452 | ebond = 6.60725907394927 | eexcv = 0 | estk = -136.458542358008 | ehbond = -56.7723195566681 | exstk = -27.5586187195423 | ecoaxstk = 0 | edh = 4.72012110713311 | epot = -209.462100453136 | etot = -165.540081888991
+352800  ekin = 19.74191257326 |  erot = 22.661253144692 | edyn = 42.403165717952 | ebond = 7.00818581526191 | eexcv = 0 | estk = -135.976397348345 | ehbond = -60.3004866251573 | exstk = -24.6913684986609 | ecoaxstk = 0 | edh = 4.70596981749918 | epot = -209.254096839402 | etot = -166.85093112145
+352900  ekin = 20.919388760353 |  erot = 24.1404547108187 | edyn = 45.0598434711717 | ebond = 6.94388538165196 | eexcv = 0 | estk = -137.01936697966 | ehbond = -55.8006466555111 | exstk = -26.278783843071 | ecoaxstk = 0 | edh = 4.71219802004161 | epot = -207.442714076549 | etot = -162.382870605377
+353000  ekin = 23.9682809192486 |  erot = 24.5911714382975 | edyn = 48.559452357546 | ebond = 6.59674910980533 | eexcv = 0 | estk = -137.115668010958 | ehbond = -55.6942422247512 | exstk = -23.8722534072177 | ecoaxstk = 0 | edh = 4.67424609805857 | epot = -205.411168435063 | etot = -156.851716077517
+353100  ekin = 22.5114846341229 |  erot = 25.3563668875174 | edyn = 47.8678515216402 | ebond = 7.76772557037235 | eexcv = 0 | estk = -136.957503205633 | ehbond = -55.3169093354592 | exstk = -25.7197252200227 | ecoaxstk = 0 | edh = 4.59745974249895 | epot = -205.628952448244 | etot = -157.761100926604
+353200  ekin = 22.8749905148014 |  erot = 24.1529560146948 | edyn = 47.0279465294962 | ebond = 6.28326524627942 | eexcv = 0 | estk = -134.840651359615 | ehbond = -58.3532179533736 | exstk = -24.787045165763 | ecoaxstk = 0 | edh = 4.6144169942753 | epot = -207.083232238197 | etot = -160.055285708701
+353300  ekin = 21.6414540768935 |  erot = 20.3027419203651 | edyn = 41.9441959972586 | ebond = 7.61425768447988 | eexcv = 0 | estk = -136.390475873752 | ehbond = -59.0098939930757 | exstk = -24.65352361603 | ecoaxstk = 0 | edh = 4.60057216224222 | epot = -207.839063636136 | etot = -165.894867638878
+353400  ekin = 20.7320876155448 |  erot = 21.1823356330533 | edyn = 41.914423248598 | ebond = 8.19151411246431 | eexcv = 0 | estk = -137.353300147219 | ehbond = -58.5832646783883 | exstk = -26.6197722105567 | ecoaxstk = 0 | edh = 4.67873209970022 | epot = -209.686090824 | etot = -167.771667575401
+353500  ekin = 23.7341976027654 |  erot = 19.9028458929845 | edyn = 43.6370434957499 | ebond = 8.2754498456732 | eexcv = 0 | estk = -140.042142375518 | ehbond = -57.2715020636698 | exstk = -24.2549561362511 | ecoaxstk = 0 | edh = 4.72541511260784 | epot = -208.567735617158 | etot = -164.930692121408
+353600  ekin = 23.2241631430847 |  erot = 21.791337300551 | edyn = 45.0155004436356 | ebond = 6.78108362878225 | eexcv = 0 | estk = -139.811739607701 | ehbond = -55.2123741946799 | exstk = -24.6883024029187 | ecoaxstk = 0 | edh = 4.76680848855689 | epot = -208.16452408796 | etot = -163.149023644325
+353700  ekin = 22.9323080351143 |  erot = 23.414786834978 | edyn = 46.3470948700923 | ebond = 6.70008813069868 | eexcv = 0 | estk = -137.078872057726 | ehbond = -56.7472438272187 | exstk = -25.4957514106558 | ecoaxstk = 0 | edh = 4.77980950309124 | epot = -207.841969661811 | etot = -161.494874791719
+353800  ekin = 21.3989217817611 |  erot = 21.7285022882592 | edyn = 43.1274240700202 | ebond = 6.39936976451811 | eexcv = 0 | estk = -135.971004063408 | ehbond = -59.7083820323832 | exstk = -24.8971064794529 | ecoaxstk = 0 | edh = 4.72400429932331 | epot = -209.453118511403 | etot = -166.325694441383
+353900  ekin = 22.6566840749394 |  erot = 22.0736405577358 | edyn = 44.7303246326752 | ebond = 6.76896124928529 | eexcv = 0 | estk = -139.793958739502 | ehbond = -56.6167256470984 | exstk = -23.8133461724083 | ecoaxstk = 0 | edh = 4.90212670572379 | epot = -208.552942603999 | etot = -163.822617971324
+354000  ekin = 21.3744629266554 |  erot = 21.8870186114243 | edyn = 43.2614815380797 | ebond = 6.09948404554475 | eexcv = 0 | estk = -138.693006506768 | ehbond = -55.4764830714692 | exstk = -23.1121397287659 | ecoaxstk = 0 | edh = 4.93857153883704 | epot = -206.243573722621 | etot = -162.982092184541
+354100  ekin = 23.4466101990868 |  erot = 24.056845135825 | edyn = 47.5034553349118 | ebond = 8.04694180348591 | eexcv = 0 | estk = -142.864800875441 | ehbond = -54.0423960546243 | exstk = -23.777658339519 | ecoaxstk = 0 | edh = 4.8919177355274 | epot = -207.745995730571 | etot = -160.242540395659
+354200  ekin = 21.7435439937996 |  erot = 21.5938965475057 | edyn = 43.3374405413053 | ebond = 7.92194992723306 | eexcv = 0 | estk = -138.804204767299 | ehbond = -56.0942211118636 | exstk = -23.2161832717212 | ecoaxstk = 0 | edh = 4.90846934419725 | epot = -205.284189879453 | etot = -161.946749338148
+354300  ekin = 22.628221666841 |  erot = 23.9564563887531 | edyn = 46.5846780555941 | ebond = 7.31492875634949 | eexcv = 0 | estk = -143.460435339925 | ehbond = -54.9272733839403 | exstk = -23.7271810038899 | ecoaxstk = 0 | edh = 4.87003781737178 | epot = -209.929923154034 | etot = -163.34524509844
+354400  ekin = 22.5015466000078 |  erot = 22.3850034733722 | edyn = 44.88655007338 | ebond = 7.15598651347954 | eexcv = 0 | estk = -143.506884671916 | ehbond = -52.0066102752266 | exstk = -23.8096573883764 | ecoaxstk = 0 | edh = 4.91699945050237 | epot = -207.250166371537 | etot = -162.363616298157
+354500  ekin = 23.1709055785709 |  erot = 22.4219581276991 | edyn = 45.59286370627 | ebond = 6.90854114961793 | eexcv = 0 | estk = -140.674372187048 | ehbond = -54.3098261548429 | exstk = -24.6585427536313 | ecoaxstk = 0 | edh = 4.90699966238373 | epot = -207.82720028352 | etot = -162.23433657725
+354600  ekin = 22.4787133854709 |  erot = 23.9884961001098 | edyn = 46.4672094855807 | ebond = 7.81427444654437 | eexcv = 0 | estk = -138.898094596843 | ehbond = -57.3734122228284 | exstk = -24.8442312682815 | ecoaxstk = 0 | edh = 4.89337335678607 | epot = -208.408090284622 | etot = -161.940880799041
+354700  ekin = 22.7003616860436 |  erot = 21.0587517673861 | edyn = 43.7591134534297 | ebond = 7.76289415079961 | eexcv = 0 | estk = -143.67220076897 | ehbond = -54.9353613175346 | exstk = -23.0554283715048 | ecoaxstk = 0 | edh = 4.97998656147831 | epot = -208.920109745731 | etot = -165.160996292301
+354800  ekin = 20.6546051176441 |  erot = 20.315720584242 | edyn = 40.9703257018862 | ebond = 6.17045151966732 | eexcv = 0 | estk = -143.444795303398 | ehbond = -54.2894932966039 | exstk = -23.5562268820821 | ecoaxstk = 0 | edh = 4.95495962574263 | epot = -210.165104336674 | etot = -169.194778634788
+354900  ekin = 21.3024170011884 |  erot = 20.6086847852928 | edyn = 41.9111017864811 | ebond = 6.07814573886769 | eexcv = 0.00911389112312312 | estk = -140.847420184871 | ehbond = -55.7819407974131 | exstk = -24.1904006267473 | ecoaxstk = 0 | edh = 4.99802264112071 | epot = -209.73447933792 | etot = -167.823377551439
+355000  ekin = 21.4582460769862 |  erot = 21.7618508707005 | edyn = 43.2200969476868 | ebond = 5.56274563654331 | eexcv = 0 | estk = -141.735916260489 | ehbond = -53.9117467046028 | exstk = -22.6559349067725 | ecoaxstk = 0 | edh = 4.96686284587528 | epot = -207.773989389446 | etot = -164.553892441759
+355100  ekin = 21.9370488902622 |  erot = 22.5492401979517 | edyn = 44.4862890882139 | ebond = 6.31453010555826 | eexcv = 0 | estk = -139.237371115972 | ehbond = -55.7789422207782 | exstk = -24.011636955745 | ecoaxstk = 0 | edh = 4.95467572256652 | epot = -207.75874446437 | etot = -163.272455376156
+355200  ekin = 22.4734691938907 |  erot = 19.5037819080842 | edyn = 41.9772511019748 | ebond = 6.96794920480502 | eexcv = 0 | estk = -138.652288346147 | ehbond = -56.0949326844433 | exstk = -23.7604472045669 | ecoaxstk = 0 | edh = 4.96267175699219 | epot = -206.57704727336 | etot = -164.599796171385
+355300  ekin = 19.2841275301789 |  erot = 21.2572948155207 | edyn = 40.5414223456995 | ebond = 6.54303716697935 | eexcv = 0 | estk = -138.662820268791 | ehbond = -58.7509480817413 | exstk = -24.3704588131296 | ecoaxstk = 0 | edh = 4.96284350019182 | epot = -210.278346496491 | etot = -169.736924150791
+355400  ekin = 22.388542961179 |  erot = 22.4877719956433 | edyn = 44.8763149568223 | ebond = 7.31361489670964 | eexcv = 0 | estk = -141.312401549883 | ehbond = -55.5239566251858 | exstk = -24.0888381912504 | ecoaxstk = 0 | edh = 5.01351192823219 | epot = -208.598069541377 | etot = -163.721754584555
+355500  ekin = 23.3157815844806 |  erot = 21.9388425352252 | edyn = 45.2546241197058 | ebond = 6.64726710915166 | eexcv = 0 | estk = -142.137563887431 | ehbond = -54.5767647493606 | exstk = -21.9694149832056 | ecoaxstk = 0 | edh = 5.11795370615095 | epot = -206.918522804694 | etot = -161.663898684989
+355600  ekin = 22.8037176163684 |  erot = 20.7003533562949 | edyn = 43.5040709726633 | ebond = 6.75502407650026 | eexcv = 0 | estk = -137.743836269305 | ehbond = -55.7161427370589 | exstk = -23.7365240569031 | ecoaxstk = 0 | edh = 5.08738503583608 | epot = -205.354093950931 | etot = -161.850022978268
+355700  ekin = 22.3610538541481 |  erot = 23.3806674006697 | edyn = 45.7417212548178 | ebond = 7.09344162657184 | eexcv = 0 | estk = -137.63043261838 | ehbond = -54.598078372926 | exstk = -22.6716767825075 | ecoaxstk = 0 | edh = 5.01881513218254 | epot = -202.787931015059 | etot = -157.046209760242
+355800  ekin = 23.1667076576112 |  erot = 19.6348812426191 | edyn = 42.8015889002302 | ebond = 6.97617373739035 | eexcv = 0 | estk = -137.429514388163 | ehbond = -54.0657830301295 | exstk = -25.0198407225351 | ecoaxstk = 0 | edh = 4.95319287142016 | epot = -204.585771532017 | etot = -161.784182631787
+355900  ekin = 23.5214754748551 |  erot = 21.5663259164489 | edyn = 45.087801391304 | ebond = 7.11289452241679 | eexcv = 0 | estk = -137.468931823477 | ehbond = -58.8239871030508 | exstk = -22.8509106711556 | ecoaxstk = 0 | edh = 5.01210526569058 | epot = -207.018829809576 | etot = -161.931028418272
+356000  ekin = 24.8447061773116 |  erot = 20.7730486971116 | edyn = 45.6177548744232 | ebond = 6.28986028612889 | eexcv = 0 | estk = -138.26560756812 | ehbond = -54.3660258270098 | exstk = -24.269573790988 | ecoaxstk = 0 | edh = 4.96238202767441 | epot = -205.648964872314 | etot = -160.031209997891
+356100  ekin = 20.3205442601511 |  erot = 20.355894847102 | edyn = 40.676439107253 | ebond = 7.93542580306936 | eexcv = 0 | estk = -137.444874646198 | ehbond = -55.9029506474721 | exstk = -22.8667189055238 | ecoaxstk = 0 | edh = 4.91488169380852 | epot = -203.364236702316 | etot = -162.687797595063
+356200  ekin = 24.2296289881097 |  erot = 22.6535543174307 | edyn = 46.8831833055403 | ebond = 7.91928168964312 | eexcv = 0 | estk = -137.375941177508 | ehbond = -54.7122359013612 | exstk = -24.5400767405452 | ecoaxstk = 0 | edh = 4.87978070282081 | epot = -203.82919142695 | etot = -156.94600812141
+356300  ekin = 23.1429185917657 |  erot = 22.5950957265922 | edyn = 45.7380143183579 | ebond = 8.0265079889909 | eexcv = 0.0341533224379788 | estk = -137.605770220298 | ehbond = -54.8843097690374 | exstk = -25.6250742241125 | ecoaxstk = 0 | edh = 4.79999196962982 | epot = -205.254500932389 | etot = -159.516486614031
+356400  ekin = 21.9270176102624 |  erot = 23.2184385718332 | edyn = 45.1454561820956 | ebond = 6.87585394821787 | eexcv = 0 | estk = -138.160852620587 | ehbond = -53.3601773327999 | exstk = -26.7444009568126 | ecoaxstk = 0 | edh = 4.84931505850253 | epot = -206.54026190348 | etot = -161.394805721384
+356500  ekin = 21.8405124835556 |  erot = 23.7740029879348 | edyn = 45.6145154714904 | ebond = 7.02268662862927 | eexcv = 0 | estk = -139.906226161302 | ehbond = -55.067265410315 | exstk = -25.3199101665925 | ecoaxstk = 0 | edh = 4.83206706773928 | epot = -208.438648041841 | etot = -162.82413257035
+356600  ekin = 21.6222068235023 |  erot = 24.7081832871874 | edyn = 46.3303901106897 | ebond = 5.62692204730214 | eexcv = 0 | estk = -139.093712154699 | ehbond = -51.8358088824731 | exstk = -26.1834375765726 | ecoaxstk = 0 | edh = 4.80360399258308 | epot = -206.682432573859 | etot = -160.35204246317
+356700  ekin = 23.4714403067535 |  erot = 22.447771735141 | edyn = 45.9192120418945 | ebond = 6.49773226892012 | eexcv = 0 | estk = -138.21635953029 | ehbond = -57.510200825521 | exstk = -24.1232057830635 | ecoaxstk = 0 | edh = 4.83744376393948 | epot = -208.514590106014 | etot = -162.59537806412
+356800  ekin = 23.536146121468 |  erot = 21.6313218069562 | edyn = 45.1674679284243 | ebond = 7.66232725010218 | eexcv = 0 | estk = -136.041234016835 | ehbond = -57.5233643661701 | exstk = -24.4931258672267 | ecoaxstk = 0 | edh = 4.82991015408355 | epot = -205.565486846046 | etot = -160.398018917622
+356900  ekin = 20.9089893067144 |  erot = 21.9255996275285 | edyn = 42.834588934243 | ebond = 6.51043453156855 | eexcv = 0 | estk = -139.784677923528 | ehbond = -52.9277534433013 | exstk = -25.2664799823024 | ecoaxstk = 0 | edh = 4.81469671414832 | epot = -206.653780103415 | etot = -163.819191169172
+357000  ekin = 21.1773510166119 |  erot = 23.6127428936424 | edyn = 44.7900939102543 | ebond = 5.90878003283839 | eexcv = 0 | estk = -139.000198370099 | ehbond = -57.9032160648256 | exstk = -24.5262583810193 | ecoaxstk = 0 | edh = 4.83233067670328 | epot = -210.688562106402 | etot = -165.898468196148
+357100  ekin = 22.2331013515236 |  erot = 19.9377168153881 | edyn = 42.1708181669117 | ebond = 5.62110715781454 | eexcv = 0 | estk = -137.309249997835 | ehbond = -56.867073175538 | exstk = -24.6554463699351 | ecoaxstk = 0 | edh = 4.88307464260075 | epot = -208.327587742892 | etot = -166.156769575981
+357200  ekin = 23.2102237559754 |  erot = 22.6874087772382 | edyn = 45.8976325332136 | ebond = 6.46040965853544 | eexcv = 0 | estk = -137.625115393017 | ehbond = -54.3563433224978 | exstk = -23.5309148005676 | ecoaxstk = 0 | edh = 5.05428075625876 | epot = -203.997683101288 | etot = -158.100050568074
+357300  ekin = 21.2843968613541 |  erot = 20.1264714502784 | edyn = 41.4108683116325 | ebond = 6.53126147922283 | eexcv = 0 | estk = -136.914460072631 | ehbond = -58.1498617320505 | exstk = -23.7925758362431 | ecoaxstk = 0 | edh = 5.01724501470014 | epot = -207.308391147002 | etot = -165.897522835369
+357400  ekin = 23.7182202664085 |  erot = 21.0735302937971 | edyn = 44.7917505602056 | ebond = 6.90473931653033 | eexcv = 0 | estk = -136.785917092396 | ehbond = -58.1471643499751 | exstk = -22.7888275544214 | ecoaxstk = 0 | edh = 4.96485238405995 | epot = -205.852317296203 | etot = -161.060566735997
+357500  ekin = 23.9411186895534 |  erot = 21.5251288701831 | edyn = 45.4662475597364 | ebond = 8.19594107623492 | eexcv = 0 | estk = -136.649442382298 | ehbond = -57.1646963843305 | exstk = -23.0370498297446 | ecoaxstk = 0 | edh = 5.01459970494189 | epot = -203.640647815196 | etot = -158.17440025546
+357600  ekin = 23.3872970811672 |  erot = 20.8191878918328 | edyn = 44.206484973 | ebond = 7.24423686340097 | eexcv = 0 | estk = -135.113369796748 | ehbond = -56.834668466428 | exstk = -23.6909820230255 | ecoaxstk = 0 | edh = 5.08830559542774 | epot = -203.306477827373 | etot = -159.099992854373
+357700  ekin = 28.269003252447 |  erot = 22.376187065315 | edyn = 50.645190317762 | ebond = 6.853605117375 | eexcv = 0 | estk = -140.047547392682 | ehbond = -57.7004442320849 | exstk = -22.4595969633211 | ecoaxstk = 0 | edh = 5.05872277622734 | epot = -208.295260694485 | etot = -157.650070376723
+357800  ekin = 21.4163005963927 |  erot = 22.1161915509957 | edyn = 43.5324921473883 | ebond = 6.93189409406717 | eexcv = 0 | estk = -138.439389082086 | ehbond = -55.4160687006488 | exstk = -24.2546040737448 | ecoaxstk = 0 | edh = 5.0170194578284 | epot = -206.161148304584 | etot = -162.628656157196
+357900  ekin = 22.8619380959138 |  erot = 20.1425489205792 | edyn = 43.0044870164931 | ebond = 6.88846245457655 | eexcv = 0 | estk = -135.161135847352 | ehbond = -57.4628042407699 | exstk = -23.1110230898064 | ecoaxstk = 0 | edh = 4.94539633553599 | epot = -203.901104387816 | etot = -160.896617371323
+358000  ekin = 23.9372049273057 |  erot = 18.5707682131599 | edyn = 42.5079731404656 | ebond = 9.21751359663984 | eexcv = 0 | estk = -141.896437196791 | ehbond = -57.7105564303342 | exstk = -21.5575528584266 | ecoaxstk = 0 | edh = 4.97973626288857 | epot = -206.967296626023 | etot = -164.459323485557
+358100  ekin = 22.4594781801914 |  erot = 21.2719316127342 | edyn = 43.7314097929256 | ebond = 5.86388935512736 | eexcv = 0 | estk = -140.306786646251 | ehbond = -54.6884874432671 | exstk = -24.3770149862842 | ecoaxstk = 0 | edh = 4.95422222368661 | epot = -208.554177496988 | etot = -164.822767704063
+358200  ekin = 21.8333156598267 |  erot = 22.4999664474114 | edyn = 44.3332821072381 | ebond = 7.38300421292472 | eexcv = 0 | estk = -138.181310490491 | ehbond = -53.9784817437301 | exstk = -24.050159594246 | ecoaxstk = 0 | edh = 5.01221596570225 | epot = -203.814731649841 | etot = -159.481449542602
+358300  ekin = 22.6010102896362 |  erot = 23.2156203443848 | edyn = 45.8166306340209 | ebond = 7.30901989375246 | eexcv = 0 | estk = -136.51043915093 | ehbond = -56.1919895130558 | exstk = -22.3667802609238 | ecoaxstk = 0 | edh = 5.02571960617629 | epot = -202.734469424981 | etot = -156.91783879096
+358400  ekin = 21.9540645409536 |  erot = 20.5908303167805 | edyn = 42.5448948577341 | ebond = 6.3306892353409 | eexcv = 0 | estk = -137.490130138562 | ehbond = -55.1806771729689 | exstk = -25.2857122085849 | ecoaxstk = 0 | edh = 5.02774861382912 | epot = -206.598081670946 | etot = -164.053186813212
+358500  ekin = 20.636530120639 |  erot = 21.3314096877127 | edyn = 41.9679398083517 | ebond = 5.94359749022473 | eexcv = 0 | estk = -139.530558875661 | ehbond = -55.6695003338585 | exstk = -21.868803653521 | ecoaxstk = 0 | edh = 4.99620991475435 | epot = -206.129055458061 | etot = -164.161115649709
+358600  ekin = 20.4641860391069 |  erot = 21.6914514414872 | edyn = 42.1556374805941 | ebond = 9.03114835690605 | eexcv = 0 | estk = -139.810348960687 | ehbond = -56.8065495479242 | exstk = -23.1177554622089 | ecoaxstk = 0 | edh = 4.99598488317383 | epot = -205.707520730741 | etot = -163.551883250147
+358700  ekin = 20.8589277731398 |  erot = 23.6308624080652 | edyn = 44.489790181205 | ebond = 7.14751426619029 | eexcv = 0 | estk = -137.136531313921 | ehbond = -55.2762764490289 | exstk = -23.8790436289533 | ecoaxstk = 0 | edh = 5.0076211539399 | epot = -204.136715971773 | etot = -159.646925790568
+358800  ekin = 24.7734022648464 |  erot = 20.6565220523972 | edyn = 45.4299243172436 | ebond = 4.95240701906134 | eexcv = 0 | estk = -137.951244383563 | ehbond = -56.3066119498712 | exstk = -23.8109282094811 | ecoaxstk = 0 | edh = 4.95580432774628 | epot = -208.160573196107 | etot = -162.730648878864
+358900  ekin = 22.9678082424109 |  erot = 24.9005829090727 | edyn = 47.8683911514836 | ebond = 6.45321423412597 | eexcv = 0 | estk = -139.859444957999 | ehbond = -57.241839158035 | exstk = -22.8720416192196 | ecoaxstk = 0 | edh = 4.98973302596051 | epot = -208.530378475167 | etot = -160.661987323684
+359000  ekin = 21.7146854737393 |  erot = 21.8729616479594 | edyn = 43.5876471216986 | ebond = 6.62612130092647 | eexcv = 0 | estk = -136.503272380791 | ehbond = -52.3227672645543 | exstk = -23.5736645402857 | ecoaxstk = 0 | edh = 5.06814344917976 | epot = -200.705439435525 | etot = -157.117792313826
+359100  ekin = 21.8317839177925 |  erot = 24.7834725130768 | edyn = 46.6152564308693 | ebond = 6.17197764642499 | eexcv = 0 | estk = -138.070999422307 | ehbond = -53.5155142637507 | exstk = -24.045469106116 | ecoaxstk = 0 | edh = 4.98562394988898 | epot = -204.47438119586 | etot = -157.859124764991
+359200  ekin = 21.06193084947 |  erot = 21.376323628404 | edyn = 42.438254477874 | ebond = 7.07716901297005 | eexcv = 0 | estk = -139.277189396938 | ehbond = -52.4849505207144 | exstk = -25.3125162663004 | ecoaxstk = 0 | edh = 4.8743282702737 | epot = -205.123158900709 | etot = -162.684904422835
+359300  ekin = 22.3171472067888 |  erot = 24.2184245094855 | edyn = 46.5355717162743 | ebond = 9.28415866557503 | eexcv = 0 | estk = -137.695786687619 | ehbond = -54.5493630674302 | exstk = -25.6420556684777 | ecoaxstk = 0 | edh = 4.86617719425103 | epot = -203.736869563701 | etot = -157.201297847427
+359400  ekin = 22.2802511444174 |  erot = 20.56627519088 | edyn = 42.8465263352974 | ebond = 6.62036459327091 | eexcv = 0 | estk = -137.43807952523 | ehbond = -56.0439977932739 | exstk = -24.374193251175 | ecoaxstk = 0 | edh = 4.89612071758809 | epot = -206.33978525882 | etot = -163.493258923523
+359500  ekin = 22.3555590204096 |  erot = 21.6832980097212 | edyn = 44.0388570301308 | ebond = 6.76760281299202 | eexcv = 0 | estk = -138.514505446146 | ehbond = -54.9683554908765 | exstk = -24.7083564812351 | ecoaxstk = 0 | edh = 4.87591348164995 | epot = -206.547701123616 | etot = -162.508844093485
+359600  ekin = 22.2279399352624 |  erot = 23.6833692488534 | edyn = 45.9113091841158 | ebond = 6.25397577782277 | eexcv = 0 | estk = -137.382893317309 | ehbond = -52.2250564635117 | exstk = -24.879449336655 | ecoaxstk = 0 | edh = 4.88581581461102 | epot = -203.347607525042 | etot = -157.436298340926
+359700  ekin = 23.7425657546209 |  erot = 22.0931109830692 | edyn = 45.8356767376901 | ebond = 7.27862492235331 | eexcv = 0 | estk = -140.604335365418 | ehbond = -54.0161205719204 | exstk = -22.2032750159128 | ecoaxstk = 0 | edh = 4.93584343245517 | epot = -204.609262598443 | etot = -158.773585860753
+359800  ekin = 25.3742364092279 |  erot = 22.0372154706613 | edyn = 47.4114518798892 | ebond = 7.79333505353444 | eexcv = 0 | estk = -140.972162397601 | ehbond = -56.2551211019505 | exstk = -22.9304517838163 | ecoaxstk = 0 | edh = 4.98855609306926 | epot = -207.375844136764 | etot = -159.964392256875
+359900  ekin = 20.2220902596015 |  erot = 24.2293923522771 | edyn = 44.4514826118786 | ebond = 7.48576923354999 | eexcv = 0 | estk = -140.131353404558 | ehbond = -54.6179856302995 | exstk = -24.1504068202128 | ecoaxstk = 0 | edh = 4.97449800677479 | epot = -206.439478614746 | etot = -161.987996002867
+360000  ekin = 19.5518853116896 |  erot = 24.5069083141969 | edyn = 44.0587936258865 | ebond = 6.2447124470476 | eexcv = 0 | estk = -140.036936181121 | ehbond = -52.9742096455065 | exstk = -23.7021793643124 | ecoaxstk = 0 | edh = 5.00202734430465 | epot = -205.466585399588 | etot = -161.407791773702
+360100  ekin = 20.4429990307391 |  erot = 18.7452307608301 | edyn = 39.1882297915691 | ebond = 6.40143574103971 | eexcv = 0 | estk = -140.116727687194 | ehbond = -56.6083057398655 | exstk = -23.3005502258462 | ecoaxstk = 0 | edh = 5.10911100700074 | epot = -208.515036904865 | etot = -169.326807113296
+360200  ekin = 20.646889855519 |  erot = 23.1034589946865 | edyn = 43.7503488502055 | ebond = 7.33812679637439 | eexcv = 0 | estk = -139.282199403613 | ehbond = -54.7361274205403 | exstk = -23.7641667373507 | ecoaxstk = 0 | edh = 5.05240373673036 | epot = -205.3919630284 | etot = -161.641614178194
+360300  ekin = 23.1658955185643 |  erot = 21.2462113213506 | edyn = 44.412106839915 | ebond = 6.90035302311431 | eexcv = 0 | estk = -136.399682112285 | ehbond = -58.1722242720854 | exstk = -24.6346543182397 | ecoaxstk = 0 | edh = 5.05857207764099 | epot = -207.247635601855 | etot = -162.83552876194
+360400  ekin = 22.4706627371409 |  erot = 20.0027685640058 | edyn = 42.4734313011468 | ebond = 6.72429041126666 | eexcv = 0 | estk = -138.379264884044 | ehbond = -54.5887004301698 | exstk = -24.0235081486797 | ecoaxstk = 0 | edh = 5.08003109868706 | epot = -205.18715195294 | etot = -162.713720651793
+360500  ekin = 21.2476460545466 |  erot = 23.6888626031459 | edyn = 44.9365086576925 | ebond = 5.93104928706763 | eexcv = 0 | estk = -137.588723855955 | ehbond = -57.1332371308096 | exstk = -23.0963510627354 | ecoaxstk = 0 | edh = 4.99314735003613 | epot = -206.894115412396 | etot = -161.957606754704
+360600  ekin = 21.2209011978356 |  erot = 23.9419130044813 | edyn = 45.1628142023169 | ebond = 7.84065411702766 | eexcv = 0 | estk = -138.442853622187 | ehbond = -57.5431217500662 | exstk = -25.1157167251899 | ecoaxstk = 0 | edh = 4.8754916416987 | epot = -208.385546338717 | etot = -163.2227321364
+360700  ekin = 19.6873156694381 |  erot = 23.52279247939 | edyn = 43.2101081488281 | ebond = 6.62357423396764 | eexcv = 0 | estk = -139.234759827699 | ehbond = -54.3225197203871 | exstk = -24.7308115163559 | ecoaxstk = 0 | edh = 4.84899657299878 | epot = -206.815520257475 | etot = -163.605412108647
+360800  ekin = 22.6811740535266 |  erot = 20.3795111219701 | edyn = 43.0606851754967 | ebond = 7.43505543837732 | eexcv = 0 | estk = -139.836429750992 | ehbond = -54.5055892732256 | exstk = -25.2416531805765 | ecoaxstk = 0 | edh = 4.84796401318665 | epot = -207.30065275323 | etot = -164.239967577733
+360900  ekin = 22.5690816386635 |  erot = 22.6157171871492 | edyn = 45.1847988258127 | ebond = 6.36180961084928 | eexcv = 0 | estk = -135.274836747077 | ehbond = -54.1164814027511 | exstk = -23.7077932521244 | ecoaxstk = 0 | edh = 4.86002665150522 | epot = -201.877275139598 | etot = -156.692476313785
+361000  ekin = 21.4288105210566 |  erot = 22.6930279545977 | edyn = 44.1218384756543 | ebond = 6.1307715177948 | eexcv = 0 | estk = -134.761110319848 | ehbond = -53.6024108410214 | exstk = -23.9898559967001 | ecoaxstk = 0 | edh = 4.82632187569233 | epot = -201.396283764082 | etot = -157.274445288428
+361100  ekin = 22.5804508404456 |  erot = 22.7412984077337 | edyn = 45.3217492481793 | ebond = 5.55608552028734 | eexcv = 0 | estk = -137.024353588211 | ehbond = -54.8353287158648 | exstk = -25.4631091969344 | ecoaxstk = 0 | edh = 4.78341690436001 | epot = -206.983289076363 | etot = -161.661539828184
+361200  ekin = 23.4009228670372 |  erot = 20.7870515915417 | edyn = 44.1879744585789 | ebond = 6.27506291703356 | eexcv = 0 | estk = -135.400617022653 | ehbond = -57.7489184075855 | exstk = -24.0750477361371 | ecoaxstk = 0 | edh = 4.80518560405208 | epot = -206.14433464529 | etot = -161.956360186711
+361300  ekin = 21.9417785498397 |  erot = 21.6257329494307 | edyn = 43.5675114992704 | ebond = 7.40721161482501 | eexcv = 0 | estk = -137.849760309747 | ehbond = -56.0434276446223 | exstk = -24.0481187380577 | ecoaxstk = 0 | edh = 4.71175322998358 | epot = -205.822341847619 | etot = -162.254830348348
+361400  ekin = 22.8742242095419 |  erot = 20.662180604956 | edyn = 43.5364048144979 | ebond = 7.57595089518535 | eexcv = 0 | estk = -139.649541505286 | ehbond = -54.5054750163048 | exstk = -25.036402063023 | ecoaxstk = 0 | edh = 4.78859303463369 | epot = -206.826874654795 | etot = -163.290469840297
+361500  ekin = 24.1068345820232 |  erot = 21.1835092911292 | edyn = 45.2903438731524 | ebond = 5.67202988974783 | eexcv = 0 | estk = -139.040787943536 | ehbond = -58.4258849149291 | exstk = -23.9545975884715 | ecoaxstk = 0 | edh = 4.73246430939015 | epot = -211.016776247798 | etot = -165.726432374646
+361600  ekin = 19.8224868663846 |  erot = 19.745798601619 | edyn = 39.5682854680035 | ebond = 7.33185212180549 | eexcv = 0 | estk = -139.471431931932 | ehbond = -55.7590050992467 | exstk = -23.1058062347596 | ecoaxstk = 0 | edh = 4.88463279727751 | epot = -206.119758346855 | etot = -166.551472878852
+361700  ekin = 21.992048577046 |  erot = 20.3789295172186 | edyn = 42.3709780942647 | ebond = 5.21965487400103 | eexcv = 0 | estk = -139.04027093437 | ehbond = -57.2127374118494 | exstk = -23.2013211237007 | ecoaxstk = 0 | edh = 4.84474544788323 | epot = -209.389929148036 | etot = -167.018951053771
+361800  ekin = 20.838675521296 |  erot = 21.2399480511166 | edyn = 42.0786235724126 | ebond = 5.66598614984576 | eexcv = 0 | estk = -140.394496399992 | ehbond = -54.5449457680041 | exstk = -23.4827770690312 | ecoaxstk = 0 | edh = 4.92443670235199 | epot = -207.831796384829 | etot = -165.753172812417
+361900  ekin = 22.1202131697939 |  erot = 19.1924127021353 | edyn = 41.3126258719292 | ebond = 6.71149157207707 | eexcv = 0 | estk = -141.126422119719 | ehbond = -54.6185282794678 | exstk = -23.4443792788022 | ecoaxstk = 0 | edh = 5.01099886733821 | epot = -207.466839238574 | etot = -166.154213366645
+362000  ekin = 21.9254210984382 |  erot = 22.0855187859432 | edyn = 44.0109398843814 | ebond = 8.91679732324194 | eexcv = 0 | estk = -138.649878474896 | ehbond = -58.5891564356392 | exstk = -22.9308418833005 | ecoaxstk = 0 | edh = 5.01405195815559 | epot = -206.239027512438 | etot = -162.228087628057
+362100  ekin = 21.4960203273081 |  erot = 21.7717853096295 | edyn = 43.2678056369376 | ebond = 6.2675366572804 | eexcv = 0 | estk = -138.011720533464 | ehbond = -52.0625094506661 | exstk = -23.8827487018475 | ecoaxstk = 0 | edh = 4.93616647018395 | epot = -202.753275558513 | etot = -159.485469921576
+362200  ekin = 20.7219065699725 |  erot = 21.8325754983362 | edyn = 42.5544820683087 | ebond = 6.22274325668373 | eexcv = 0 | estk = -139.036800042624 | ehbond = -54.4779971362282 | exstk = -23.2839590098645 | ecoaxstk = 0 | edh = 5.00715516179269 | epot = -205.568857770241 | etot = -163.014375701932
+362300  ekin = 23.6449168415884 |  erot = 25.6384623891654 | edyn = 49.2833792307538 | ebond = 6.2937609930279 | eexcv = 0 | estk = -138.170049555139 | ehbond = -57.2837497121997 | exstk = -23.9659778128948 | ecoaxstk = 0 | edh = 4.91578065248912 | epot = -208.210235434716 | etot = -158.926856203962
+362400  ekin = 22.3534410641696 |  erot = 21.1174567001781 | edyn = 43.4708977643477 | ebond = 7.81007065861604 | eexcv = 0 | estk = -138.367329542354 | ehbond = -54.6802225701606 | exstk = -23.5273677349402 | ecoaxstk = 0 | edh = 4.90861132756514 | epot = -203.856237861273 | etot = -160.385340096926
+362500  ekin = 24.8278685608367 |  erot = 22.9094989380019 | edyn = 47.7373674988386 | ebond = 9.46656674963702 | eexcv = 0 | estk = -141.218557174564 | ehbond = -55.7118636355213 | exstk = -24.8091055008593 | ecoaxstk = 0 | edh = 4.93846602938468 | epot = -207.334493531923 | etot = -159.597126033085
+362600  ekin = 20.6433638057953 |  erot = 24.3557834284252 | edyn = 44.9991472342205 | ebond = 6.96705496030714 | eexcv = 0.00366384545176357 | estk = -138.348702974393 | ehbond = -55.6453533141963 | exstk = -23.883925133712 | ecoaxstk = 0 | edh = 4.92604066122936 | epot = -205.981221955314 | etot = -160.982074721093
+362700  ekin = 21.9330832027593 |  erot = 20.3094554509168 | edyn = 42.242538653676 | ebond = 7.16959673069335 | eexcv = 0 | estk = -135.415979940628 | ehbond = -55.087589817944 | exstk = -24.9522478554372 | ecoaxstk = 0 | edh = 4.87725317133459 | epot = -203.408967711981 | etot = -161.166429058305
+362800  ekin = 22.6579981931441 |  erot = 21.0828431701691 | edyn = 43.7408413633133 | ebond = 7.64426092465473 | eexcv = 0 | estk = -138.141828766305 | ehbond = -56.4987485202287 | exstk = -24.2784996313584 | ecoaxstk = 0 | edh = 4.8736435734565 | epot = -206.401172419781 | etot = -162.660331056468
+362900  ekin = 19.5290232422521 |  erot = 23.3427025140772 | edyn = 42.8717257563293 | ebond = 6.20512342624058 | eexcv = 0.00466681800212553 | estk = -138.351591637111 | ehbond = -54.7136313007159 | exstk = -24.2471606532992 | ecoaxstk = 0 | edh = 4.9655785977636 | epot = -206.13701474912 | etot = -163.265288992791
+363000  ekin = 20.8800517007579 |  erot = 20.3794792980315 | edyn = 41.2595309987893 | ebond = 5.70143247713623 | eexcv = 0 | estk = -138.082601777186 | ehbond = -55.6004584511487 | exstk = -23.7426667611388 | ecoaxstk = 0 | edh = 4.97323379039126 | epot = -206.751060721946 | etot = -165.491529723157
+363100  ekin = 20.9646014976159 |  erot = 24.7792762026595 | edyn = 45.7438777002754 | ebond = 7.98989566052356 | eexcv = 0 | estk = -138.382441152171 | ehbond = -56.9207927385472 | exstk = -24.3845400331987 | ecoaxstk = 0 | edh = 4.92909972269388 | epot = -206.768778540699 | etot = -161.024900840424
+363200  ekin = 20.9527971125786 |  erot = 20.8739653797992 | edyn = 41.8267624923778 | ebond = 6.41374775605468 | eexcv = 0.0577696856623973 | estk = -137.850922853654 | ehbond = -56.0074569179811 | exstk = -23.4381614448222 | ecoaxstk = 0 | edh = 4.9170913365338 | epot = -205.907932438207 | etot = -164.081169945829
+363300  ekin = 20.4956013170259 |  erot = 23.1112803759284 | edyn = 43.6068816929543 | ebond = 6.61978675034345 | eexcv = 0 | estk = -137.296821140804 | ehbond = -58.7020789362519 | exstk = -23.5756266689359 | ecoaxstk = 0 | edh = 4.87401007048028 | epot = -208.080729925169 | etot = -164.473848232214
+363400  ekin = 20.7805725604775 |  erot = 22.0785733652511 | edyn = 42.8591459257286 | ebond = 7.23098085284634 | eexcv = 0 | estk = -140.32511537771 | ehbond = -54.8680168161509 | exstk = -21.8212231480861 | ecoaxstk = 0 | edh = 4.99597100371423 | epot = -204.787403485386 | etot = -161.928257559658
+363500  ekin = 22.3149228546268 |  erot = 20.3566089941866 | edyn = 42.6715318488134 | ebond = 8.98395871934127 | eexcv = 0 | estk = -138.380280310498 | ehbond = -57.9593127856644 | exstk = -24.3129714337981 | ecoaxstk = 0 | edh = 4.91757743234115 | epot = -206.751028378278 | etot = -164.079496529465
+363600  ekin = 20.5996747306279 |  erot = 20.3267466509005 | edyn = 40.9264213815285 | ebond = 7.46673677323521 | eexcv = 0 | estk = -139.066767587419 | ehbond = -55.9265535215376 | exstk = -23.6066378494899 | ecoaxstk = 0 | edh = 4.96830578333822 | epot = -206.164916401873 | etot = -165.238495020345
+363700  ekin = 22.5024805402334 |  erot = 22.7027679250478 | edyn = 45.2052484652812 | ebond = 6.65910228616165 | eexcv = 0 | estk = -140.032924238356 | ehbond = -58.92473992597 | exstk = -23.1341240815919 | ecoaxstk = 0 | edh = 4.94982531855664 | epot = -210.4828606412 | etot = -165.277612175919
+363800  ekin = 23.6071333450249 |  erot = 21.3860758610097 | edyn = 44.9932092060345 | ebond = 7.34852272071767 | eexcv = 0 | estk = -136.927747388447 | ehbond = -56.0240464680791 | exstk = -24.4308604532055 | ecoaxstk = 0 | edh = 4.8199355003371 | epot = -205.214196088677 | etot = -160.220986882642
+363900  ekin = 23.048560252215 |  erot = 25.3343657983671 | edyn = 48.3829260505821 | ebond = 7.09865448322278 | eexcv = 0 | estk = -138.325328392945 | ehbond = -58.0730067304541 | exstk = -22.993987609045 | ecoaxstk = 0 | edh = 4.81858723433453 | epot = -207.475081014887 | etot = -159.092154964305
+364000  ekin = 24.4013093680533 |  erot = 22.1814359585719 | edyn = 46.5827453266252 | ebond = 7.48022971898536 | eexcv = 0 | estk = -137.772326809381 | ehbond = -55.9214148310271 | exstk = -23.9544026922271 | ecoaxstk = 0 | edh = 4.83612077559179 | epot = -205.331793838058 | etot = -158.749048511433
+364100  ekin = 22.006343442791 |  erot = 23.1736643967259 | edyn = 45.1800078395169 | ebond = 7.75007895654474 | eexcv = 0 | estk = -138.837546871423 | ehbond = -55.2082643640409 | exstk = -24.9426877118758 | ecoaxstk = 0 | edh = 4.81251921310137 | epot = -206.425900777694 | etot = -161.245892938177
+364200  ekin = 22.1645436381696 |  erot = 23.9217753795519 | edyn = 46.0863190177215 | ebond = 6.40113715482165 | eexcv = 0 | estk = -137.123158014873 | ehbond = -56.7830532983656 | exstk = -24.4951430422761 | ecoaxstk = 0 | edh = 4.78323344100527 | epot = -207.216983759687 | etot = -161.130664741966
+364300  ekin = 21.1085613030294 |  erot = 21.492885884106 | edyn = 42.6014471871353 | ebond = 6.57783109817638 | eexcv = 0 | estk = -139.498420107574 | ehbond = -55.138756019457 | exstk = -24.0480362934457 | ecoaxstk = 0 | edh = 4.83218982142315 | epot = -207.275191500877 | etot = -164.673744313742
+364400  ekin = 19.5533804987043 |  erot = 22.7215952699292 | edyn = 42.2749757686335 | ebond = 6.15483599570168 | eexcv = 0 | estk = -135.006936314379 | ehbond = -58.1569897668946 | exstk = -25.4997622327666 | ecoaxstk = 0 | edh = 4.77668729119088 | epot = -207.732165027148 | etot = -165.457189258514
+364500  ekin = 19.3781060580829 |  erot = 21.0129536188732 | edyn = 40.3910596769561 | ebond = 4.70781606552133 | eexcv = 0 | estk = -134.915652465534 | ehbond = -55.4684462590585 | exstk = -26.0660075803831 | ecoaxstk = 0 | edh = 4.74582497215149 | epot = -206.996465267302 | etot = -166.605405590346
+364600  ekin = 19.7267534801101 |  erot = 21.9361518807079 | edyn = 41.6629053608181 | ebond = 6.20865309239251 | eexcv = 0 | estk = -137.316671497272 | ehbond = -58.0243718564761 | exstk = -23.4181451015667 | ecoaxstk = 0 | edh = 4.89469778977694 | epot = -207.655837573145 | etot = -165.992932212327
+364700  ekin = 22.11191683044 |  erot = 22.1457297082168 | edyn = 44.2576465386568 | ebond = 5.43642763569978 | eexcv = 0 | estk = -133.492992909794 | ehbond = -54.7585932978164 | exstk = -26.4943113299736 | ecoaxstk = 0 | edh = 4.90463702348342 | epot = -204.404832878401 | etot = -160.147186339744
+364800  ekin = 23.255276561885 |  erot = 23.4411390195903 | edyn = 46.6964155814753 | ebond = 6.67894077294901 | eexcv = 0 | estk = -138.227938555086 | ehbond = -54.4910545711911 | exstk = -23.8296495057137 | ecoaxstk = 0 | edh = 4.91521510597955 | epot = -204.954486753062 | etot = -158.258071171587
+364900  ekin = 21.4681876786727 |  erot = 20.492813503903 | edyn = 41.9610011825757 | ebond = 7.04096798806359 | eexcv = 0 | estk = -141.190971596798 | ehbond = -52.5517770847119 | exstk = -22.5178605104286 | ecoaxstk = 0 | edh = 5.00664014854113 | epot = -204.213001055334 | etot = -162.251999872758
+365000  ekin = 22.5051277128534 |  erot = 21.746694661871 | edyn = 44.2518223747243 | ebond = 6.87494146832887 | eexcv = 0 | estk = -138.602199137456 | ehbond = -54.1726375294872 | exstk = -25.6382294240791 | ecoaxstk = 0 | edh = 4.98134930310079 | epot = -206.556775319592 | etot = -162.304952944868
+365100  ekin = 20.9429072669631 |  erot = 23.9242163930392 | edyn = 44.8671236600023 | ebond = 5.88381542877079 | eexcv = 0 | estk = -138.417884499794 | ehbond = -55.9252459335843 | exstk = -24.4094990112566 | ecoaxstk = 0 | edh = 4.98852009287053 | epot = -207.880293922994 | etot = -163.013170262992
+365200  ekin = 19.789095393083 |  erot = 23.5719207273201 | edyn = 43.3610161204031 | ebond = 6.34324948294744 | eexcv = 0 | estk = -137.613659178226 | ehbond = -55.1200006693336 | exstk = -23.9767519778908 | ecoaxstk = 0 | edh = 4.9141725373168 | epot = -205.452989805186 | etot = -162.091973684783
+365300  ekin = 21.4436308551863 |  erot = 22.4151715272843 | edyn = 43.8588023824706 | ebond = 5.92883145176645 | eexcv = 0 | estk = -138.85110382729 | ehbond = -54.828703079228 | exstk = -24.9037308589314 | ecoaxstk = 0 | edh = 4.79852961761035 | epot = -207.856176696072 | etot = -163.997374313602
+365400  ekin = 25.5406726901858 |  erot = 20.7851239956424 | edyn = 46.3257966858282 | ebond = 6.59518176044193 | eexcv = 0 | estk = -138.611336770671 | ehbond = -58.6103025907563 | exstk = -24.0121883280746 | ecoaxstk = 0 | edh = 4.79407689249874 | epot = -209.844569036561 | etot = -163.518772350733
+365500  ekin = 23.8120042714263 |  erot = 21.507791663174 | edyn = 45.3197959346003 | ebond = 8.10725245404775 | eexcv = 0 | estk = -140.969160443284 | ehbond = -55.3255938988548 | exstk = -25.7882687820449 | ecoaxstk = 0 | edh = 4.77868687530056 | epot = -209.197083794835 | etot = -163.877287860235
+365600  ekin = 24.6774342186662 |  erot = 22.7629391125573 | edyn = 47.4403733312235 | ebond = 5.47260147169106 | eexcv = 0 | estk = -138.626502995802 | ehbond = -60.0242752765013 | exstk = -23.7094563517227 | ecoaxstk = 0 | edh = 4.85195609565777 | epot = -212.035677056677 | etot = -164.595303725453
+365700  ekin = 23.9166848404903 |  erot = 22.8665614813065 | edyn = 46.7832463217968 | ebond = 7.05154744834187 | eexcv = 0.0328315251849029 | estk = -138.777251598035 | ehbond = -54.5852955124279 | exstk = -23.7507634726133 | ecoaxstk = 0 | edh = 4.82940722685842 | epot = -205.199524382691 | etot = -158.416278060894
+365800  ekin = 25.6936912214921 |  erot = 21.7936711168622 | edyn = 47.4873623383543 | ebond = 8.7226584243497 | eexcv = 0 | estk = -137.540673394075 | ehbond = -56.9925846326745 | exstk = -23.4944178074799 | ecoaxstk = 0 | edh = 4.90947919388222 | epot = -204.395538215998 | etot = -156.908175877644
+365900  ekin = 24.2611356361381 |  erot = 23.7448191990376 | edyn = 48.0059548351757 | ebond = 6.53375173301324 | eexcv = 0 | estk = -136.130916433669 | ehbond = -55.7756216409529 | exstk = -23.3066665205508 | ecoaxstk = 0 | edh = 4.8188229347628 | epot = -203.860629927397 | etot = -155.854675092221
+366000  ekin = 22.0886770087661 |  erot = 24.3751095000388 | edyn = 46.4637865088049 | ebond = 7.02787953283463 | eexcv = 0 | estk = -135.623165003086 | ehbond = -57.2532044042847 | exstk = -23.0101300876312 | ecoaxstk = 0 | edh = 4.79819499568695 | epot = -204.06042496648 | etot = -157.596638457675
+366100  ekin = 22.6601517948367 |  erot = 21.3902998507266 | edyn = 44.0504516455634 | ebond = 6.86929458697868 | eexcv = 0 | estk = -136.868481236079 | ehbond = -55.8297336558086 | exstk = -24.3367842751588 | ecoaxstk = 0 | edh = 4.82495253343631 | epot = -205.340752046631 | etot = -161.290300401068
+366200  ekin = 21.4654631995292 |  erot = 21.9669964456545 | edyn = 43.4324596451837 | ebond = 7.0543511165333 | eexcv = 0.0884914544372148 | estk = -137.974119232625 | ehbond = -56.2069366152023 | exstk = -23.2469014969326 | ecoaxstk = 0 | edh = 4.83732272302215 | epot = -205.447792050767 | etot = -162.015332405583
+366300  ekin = 20.5660631276549 |  erot = 21.4233768080738 | edyn = 41.9894399357287 | ebond = 6.92962876003844 | eexcv = 0 | estk = -131.867361004017 | ehbond = -56.7704557300978 | exstk = -25.6398327976156 | ecoaxstk = 0 | edh = 4.75149769261215 | epot = -202.596523079079 | etot = -160.607083143351
+366400  ekin = 20.6514805487785 |  erot = 23.814917931385 | edyn = 44.4663984801634 | ebond = 7.78119760621419 | eexcv = 0 | estk = -133.614204576218 | ehbond = -53.8002857519828 | exstk = -25.5762368883316 | ecoaxstk = 0 | edh = 4.77323049013027 | epot = -200.436299120188 | etot = -155.969900640025
+366500  ekin = 23.3106931668248 |  erot = 24.4391851866089 | edyn = 47.7498783534337 | ebond = 7.87270813117422 | eexcv = 0 | estk = -136.064847425709 | ehbond = -57.2388136540296 | exstk = -24.4449014778347 | ecoaxstk = 0 | edh = 4.83583576701256 | epot = -205.040018659387 | etot = -157.290140305953
+366600  ekin = 25.6374496865813 |  erot = 21.2202349536909 | edyn = 46.8576846402722 | ebond = 5.91256106978699 | eexcv = 0 | estk = -135.454481978367 | ehbond = -53.6201399941509 | exstk = -25.0007034839306 | ecoaxstk = 0 | edh = 4.87333347765714 | epot = -203.289430909004 | etot = -156.431746268732
+366700  ekin = 25.9205537837534 |  erot = 20.3823841604776 | edyn = 46.302937944231 | ebond = 6.59912587841827 | eexcv = 0 | estk = -138.713331286792 | ehbond = -55.5847280360007 | exstk = -24.7526543397508 | ecoaxstk = 0 | edh = 4.87421897039408 | epot = -207.577368813731 | etot = -161.2744308695
+366800  ekin = 22.7858757778198 |  erot = 22.7513200749437 | edyn = 45.5371958527634 | ebond = 6.2012848134005 | eexcv = 0 | estk = -136.698663534754 | ehbond = -55.8937047765626 | exstk = -24.4182626665217 | ecoaxstk = 0 | edh = 4.88706931382997 | epot = -205.922276850608 | etot = -160.385080997845
+366900  ekin = 23.1646997104144 |  erot = 22.8419711440545 | edyn = 46.0066708544689 | ebond = 8.01696473453514 | eexcv = 0 | estk = -142.305209058164 | ehbond = -55.201988629874 | exstk = -24.255418137792 | ecoaxstk = 0 | edh = 4.92842105076096 | epot = -208.817230040534 | etot = -162.810559186065
+367000  ekin = 19.290997663318 |  erot = 21.6397004947534 | edyn = 40.9306981580715 | ebond = 6.47191168233004 | eexcv = 0 | estk = -141.684920383778 | ehbond = -54.3296463047696 | exstk = -24.403838192796 | ecoaxstk = 0 | edh = 4.91283236690484 | epot = -209.033660832109 | etot = -168.102962674037
+367100  ekin = 20.899131685022 |  erot = 21.8544005300486 | edyn = 42.7535322150706 | ebond = 6.74370244438402 | eexcv = 0 | estk = -137.862526818227 | ehbond = -57.0364888747995 | exstk = -24.3007435785588 | ecoaxstk = 0 | edh = 4.92499003789976 | epot = -207.531066789302 | etot = -164.777534574231
+367200  ekin = 23.3011641329726 |  erot = 22.5315393955975 | edyn = 45.8327035285701 | ebond = 6.32358997489249 | eexcv = 0 | estk = -136.131044707561 | ehbond = -55.602600364208 | exstk = -24.9796694254859 | ecoaxstk = 0 | edh = 4.92332533009196 | epot = -205.46639919227 | etot = -159.6336956637
+367300  ekin = 23.8666885010382 |  erot = 24.9734915226778 | edyn = 48.8401800237159 | ebond = 7.34520097716466 | eexcv = 0 | estk = -138.749707491503 | ehbond = -55.5842137933453 | exstk = -23.9389867543644 | ecoaxstk = 0 | edh = 4.95974659559809 | epot = -205.96796046645 | etot = -157.127780442734
+367400  ekin = 23.3381874374274 |  erot = 23.5694282233876 | edyn = 46.907615660815 | ebond = 6.48185160770071 | eexcv = 0 | estk = -137.617495471994 | ehbond = -52.4445537633569 | exstk = -25.2139278340069 | ecoaxstk = 0 | edh = 4.95988086142206 | epot = -203.834244600235 | etot = -156.92662893942
+367500  ekin = 18.6291757422651 |  erot = 20.3817997978573 | edyn = 39.0109755401224 | ebond = 8.01700137022677 | eexcv = 0 | estk = -141.49023241976 | ehbond = -53.4855156508551 | exstk = -21.6764996719288 | ecoaxstk = 0 | edh = 5.02744896908965 | epot = -203.607797403227 | etot = -164.596821863105
+367600  ekin = 22.1728430185498 |  erot = 24.2235815879371 | edyn = 46.3964246064869 | ebond = 7.15854443030994 | eexcv = 0 | estk = -139.007814743543 | ehbond = -56.287661350108 | exstk = -23.6500475085287 | ecoaxstk = 0 | edh = 4.91012665141531 | epot = -206.876852520455 | etot = -160.480427913968
+367700  ekin = 22.5159933789436 |  erot = 23.1663595634405 | edyn = 45.6823529423841 | ebond = 6.39554837405584 | eexcv = 0 | estk = -138.724669173721 | ehbond = -57.934293691263 | exstk = -22.6870477491317 | ecoaxstk = 0 | edh = 4.89020552580124 | epot = -208.060256714258 | etot = -162.377903771874
+367800  ekin = 21.0371714311658 |  erot = 22.3201407749677 | edyn = 43.3573122061335 | ebond = 7.06373489787861 | eexcv = 0 | estk = -143.156260819357 | ehbond = -55.5096414177668 | exstk = -22.1810241113324 | ecoaxstk = 0 | edh = 4.95381082269807 | epot = -208.82938062788 | etot = -165.472068421746
+367900  ekin = 21.3155610448545 |  erot = 25.3706813936641 | edyn = 46.6862424385185 | ebond = 5.90528405738128 | eexcv = 0 | estk = -138.674794559965 | ehbond = -58.8369352987652 | exstk = -24.2027844194863 | ecoaxstk = 0 | edh = 4.90060483994356 | epot = -210.908625380891 | etot = -164.222382942373
+368000  ekin = 21.9355010652444 |  erot = 22.2502479790971 | edyn = 44.1857490443415 | ebond = 5.98816493748189 | eexcv = 0 | estk = -138.068165793832 | ehbond = -56.0615446875259 | exstk = -24.6515286001098 | ecoaxstk = 0 | edh = 4.93546258735898 | epot = -207.857611556626 | etot = -163.671862512285
+368100  ekin = 22.2422855256185 |  erot = 23.4777490900496 | edyn = 45.7200346156682 | ebond = 7.26548478002539 | eexcv = 0 | estk = -141.882640505051 | ehbond = -56.8998890593357 | exstk = -22.738413495451 | ecoaxstk = 0 | edh = 5.02308534586668 | epot = -209.232372933945 | etot = -163.512338318277
+368200  ekin = 23.2253454194624 |  erot = 24.6886750111406 | edyn = 47.914020430603 | ebond = 6.42239465761856 | eexcv = 0 | estk = -138.904485830185 | ehbond = -57.0590292642876 | exstk = -25.2390673043934 | ecoaxstk = 0 | edh = 4.93963513451629 | epot = -209.840552606731 | etot = -161.926532176128
+368300  ekin = 23.2290707197903 |  erot = 22.3943967976579 | edyn = 45.6234675174483 | ebond = 6.99317021703054 | eexcv = 0 | estk = -138.662750104893 | ehbond = -59.5840923642354 | exstk = -24.3873858466021 | ecoaxstk = 0 | edh = 4.82489373856731 | epot = -210.816164360133 | etot = -165.192696842684
+368400  ekin = 22.5549421030291 |  erot = 24.0499616246773 | edyn = 46.6049037277064 | ebond = 7.35414389813649 | eexcv = 0 | estk = -139.712370066984 | ehbond = -55.1202919824167 | exstk = -23.0934922101925 | ecoaxstk = 0 | edh = 4.95769010066867 | epot = -205.614320260788 | etot = -159.009416533082
+368500  ekin = 22.9183063456118 |  erot = 22.6620640575147 | edyn = 45.5803704031265 | ebond = 4.58124879833509 | eexcv = 0 | estk = -136.868350730217 | ehbond = -55.2259714552017 | exstk = -24.099820500284 | ecoaxstk = 0 | edh = 4.88478898694361 | epot = -206.728104900424 | etot = -161.147734497297
+368600  ekin = 21.6168286107891 |  erot = 22.4302743012877 | edyn = 44.0471029120768 | ebond = 6.46328939413958 | eexcv = 0 | estk = -139.981583014991 | ehbond = -54.4143631127706 | exstk = -22.9419567682401 | ecoaxstk = 0 | edh = 4.87042300742195 | epot = -206.00419049444 | etot = -161.957087582363
+368700  ekin = 21.836351879355 |  erot = 21.5538998399218 | edyn = 43.3902517192768 | ebond = 7.9096131677093 | eexcv = 0.12002818165437 | estk = -140.269909934964 | ehbond = -58.9956293171118 | exstk = -22.893123913598 | ecoaxstk = 0 | edh = 4.83795487097798 | epot = -209.291066945332 | etot = -165.900815226055
+368800  ekin = 23.5963175997531 |  erot = 21.2936637556144 | edyn = 44.8899813553676 | ebond = 6.22815347090999 | eexcv = 0 | estk = -138.179188998513 | ehbond = -57.9414240933538 | exstk = -23.2514285856222 | ecoaxstk = 0 | edh = 4.75654019847831 | epot = -208.387348008101 | etot = -163.497366652733
+368900  ekin = 22.8668052023332 |  erot = 20.9154667343948 | edyn = 43.7822719367279 | ebond = 8.19962494653344 | eexcv = 0 | estk = -137.50279671531 | ehbond = -58.962716871495 | exstk = -24.930668242813 | ecoaxstk = 0 | edh = 4.81077155194625 | epot = -208.385785331139 | etot = -164.603513394411
+369000  ekin = 21.134830100492 |  erot = 22.3898191970454 | edyn = 43.5246492975374 | ebond = 5.42080796445968 | eexcv = 0 | estk = -136.651441321347 | ehbond = -60.2338190867473 | exstk = -23.6697121703466 | ecoaxstk = 0 | edh = 4.8299977170143 | epot = -210.304166896967 | etot = -166.77951759943
+369100  ekin = 22.0259010758814 |  erot = 23.642383373365 | edyn = 45.6682844492464 | ebond = 6.49888078989521 | eexcv = 0 | estk = -136.393907229775 | ehbond = -56.0291147782229 | exstk = -24.5990352739123 | ecoaxstk = 0 | edh = 4.81833171728033 | epot = -205.704844774734 | etot = -160.036560325488
+369200  ekin = 20.8690316170833 |  erot = 21.1572872786533 | edyn = 42.0263188957366 | ebond = 6.33657505853631 | eexcv = 0 | estk = -136.576070904915 | ehbond = -56.4497288298429 | exstk = -24.8644227245341 | ecoaxstk = 0 | edh = 4.7580710281001 | epot = -206.795576372656 | etot = -164.76925747692
+369300  ekin = 20.977242611172 |  erot = 27.4465236690007 | edyn = 48.4237662801727 | ebond = 6.12612066347982 | eexcv = 0 | estk = -134.829184420121 | ehbond = -56.1593109923285 | exstk = -23.573614397721 | ecoaxstk = 0 | edh = 4.67814656142714 | epot = -203.757842585264 | etot = -155.334076305091
+369400  ekin = 22.6141351524225 |  erot = 23.5361272143571 | edyn = 46.1502623667796 | ebond = 7.64483726847134 | eexcv = 0 | estk = -140.352386368791 | ehbond = -55.8594745554723 | exstk = -24.7302954311268 | ecoaxstk = 0 | edh = 4.65781966991326 | epot = -208.639499417005 | etot = -162.489237050226
+369500  ekin = 21.184781042936 |  erot = 23.4002449285853 | edyn = 44.5850259715213 | ebond = 5.83634194330676 | eexcv = 0 | estk = -135.715510458459 | ehbond = -58.026194881726 | exstk = -23.7753451075046 | ecoaxstk = 0 | edh = 4.66266173356987 | epot = -207.018046770813 | etot = -162.433020799292
+369600  ekin = 23.1418459943908 |  erot = 22.4177353974382 | edyn = 45.559581391829 | ebond = 6.64924017245016 | eexcv = 0 | estk = -136.332472864024 | ehbond = -59.381584249712 | exstk = -24.4056438572499 | ecoaxstk = 0 | edh = 4.67797534135094 | epot = -208.792485457185 | etot = -163.232904065356
+369700  ekin = 20.6606462733993 |  erot = 23.760843175311 | edyn = 44.4214894487103 | ebond = 5.8255516274411 | eexcv = 0 | estk = -134.010986658188 | ehbond = -55.7466927830343 | exstk = -25.1578240644053 | ecoaxstk = 0 | edh = 4.63077257481457 | epot = -204.459179303372 | etot = -160.037689854662
+369800  ekin = 21.5329080330665 |  erot = 22.8103064905735 | edyn = 44.3432145236401 | ebond = 5.23762403049987 | eexcv = 0 | estk = -136.227665226254 | ehbond = -57.1551635137596 | exstk = -24.3830640223871 | ecoaxstk = 0 | edh = 4.66647166328284 | epot = -207.861797068619 | etot = -163.518582544978
+369900  ekin = 20.6707182954036 |  erot = 22.5470972489055 | edyn = 43.2178155443091 | ebond = 6.9219809565958 | eexcv = 0 | estk = -136.776390557639 | ehbond = -59.2636545866711 | exstk = -25.2943676899787 | ecoaxstk = 0 | edh = 4.68106283963996 | epot = -209.731369038053 | etot = -166.513553493744
+370000  ekin = 19.7328952804574 |  erot = 21.6602081509333 | edyn = 41.3931034313907 | ebond = 5.78428662130394 | eexcv = 0 | estk = -136.223027142765 | ehbond = -57.2110067741636 | exstk = -26.3892274892713 | ecoaxstk = 0 | edh = 4.75186636193078 | epot = -209.287108422965 | etot = -167.894004991574
+370100  ekin = 20.932665616 |  erot = 23.3390644659897 | edyn = 44.2717300819898 | ebond = 6.333839612133 | eexcv = 0 | estk = -138.847023236031 | ehbond = -56.3982569698317 | exstk = -24.8226240838171 | ecoaxstk = 0 | edh = 4.76042811420436 | epot = -208.973636563343 | etot = -164.701906481353
+370200  ekin = 21.0092736593744 |  erot = 26.031736777279 | edyn = 47.0410104366534 | ebond = 6.95068706410821 | eexcv = 0 | estk = -139.872840501554 | ehbond = -57.7585901062693 | exstk = -24.9093315911547 | ecoaxstk = 0 | edh = 4.75766947424835 | epot = -210.832405660622 | etot = -163.791395223968
+370300  ekin = 23.1657173449837 |  erot = 22.3499669260674 | edyn = 45.5156842710512 | ebond = 7.28841755730519 | eexcv = 0 | estk = -140.514706553535 | ehbond = -54.2685800719499 | exstk = -23.1326224308287 | ecoaxstk = 0 | edh = 4.77071926047389 | epot = -205.856772238535 | etot = -160.341087967484
+370400  ekin = 25.5385412386979 |  erot = 24.1686124080818 | edyn = 49.7071536467798 | ebond = 7.29977931045776 | eexcv = 0 | estk = -141.74858222074 | ehbond = -57.0804281314294 | exstk = -24.3222568965797 | ecoaxstk = 0 | edh = 4.83657682103162 | epot = -211.01491111726 | etot = -161.30775747048
+370500  ekin = 22.6978890299918 |  erot = 21.1444012853733 | edyn = 43.8422903153652 | ebond = 6.77994538469942 | eexcv = 0 | estk = -138.423164214 | ehbond = -57.5324109393998 | exstk = -23.8459874112965 | ecoaxstk = 0 | edh = 4.89023927392339 | epot = -208.131377906073 | etot = -164.289087590708
+370600  ekin = 21.4399454717691 |  erot = 22.3632466982662 | edyn = 43.8031921700354 | ebond = 5.43676430884953 | eexcv = 0 | estk = -137.100249033521 | ehbond = -57.3359624132692 | exstk = -25.0546497201796 | ecoaxstk = 0 | edh = 4.87664984883542 | epot = -209.177447009285 | etot = -165.374254839249
+370700  ekin = 20.0847343589182 |  erot = 21.4873352570996 | edyn = 41.5720696160179 | ebond = 7.38588258315379 | eexcv = 4.19588133648641e-05 | estk = -136.840720264015 | ehbond = -55.9868317679053 | exstk = -24.3125085674952 | ecoaxstk = 0 | edh = 4.89062470717031 | epot = -204.863511350278 | etot = -163.29144173426
+370800  ekin = 21.6773100312701 |  erot = 22.7515590552008 | edyn = 44.4288690864709 | ebond = 5.84622104511203 | eexcv = 0 | estk = -135.188266241513 | ehbond = -58.306840233303 | exstk = -23.9400825173849 | ecoaxstk = 0 | edh = 4.8707702541033 | epot = -206.718197692985 | etot = -162.289328606514
+370900  ekin = 20.6855116094221 |  erot = 20.667669023338 | edyn = 41.35318063276 | ebond = 5.46592535782811 | eexcv = 0 | estk = -137.625277291838 | ehbond = -57.6080162650158 | exstk = -22.9810171831488 | ecoaxstk = 0 | edh = 4.93547803444685 | epot = -207.812907347727 | etot = -166.459726714967
+371000  ekin = 21.1606772620289 |  erot = 22.4185139238434 | edyn = 43.5791911858723 | ebond = 5.42346500738829 | eexcv = 0 | estk = -138.328140557681 | ehbond = -55.221694186556 | exstk = -25.6807003806489 | ecoaxstk = 0 | edh = 4.86284540130355 | epot = -208.944224716194 | etot = -165.365033530322
+371100  ekin = 20.1830571764548 |  erot = 23.9153791306978 | edyn = 44.0984363071526 | ebond = 7.33739029368337 | eexcv = 0 | estk = -138.540987484566 | ehbond = -59.0358825182528 | exstk = -24.7182408422815 | ecoaxstk = 0 | edh = 4.89057009725943 | epot = -210.067150454157 | etot = -165.968714147005
+371200  ekin = 22.2504556075839 |  erot = 20.2186093580872 | edyn = 42.4690649656711 | ebond = 5.78181728338438 | eexcv = 0 | estk = -139.965630696778 | ehbond = -54.3621582189757 | exstk = -23.3247621332831 | ecoaxstk = 0 | edh = 4.85126370832289 | epot = -207.01947005733 | etot = -164.550405091659
+371300  ekin = 21.4353562053657 |  erot = 20.9115649495996 | edyn = 42.3469211549652 | ebond = 7.51951569072102 | eexcv = 0 | estk = -136.831053385989 | ehbond = -54.4035109002284 | exstk = -23.2268931436023 | ecoaxstk = 0 | edh = 4.88921036607318 | epot = -202.052731373025 | etot = -159.70581021806
+371400  ekin = 24.8158967359551 |  erot = 21.6321174335324 | edyn = 46.4480141694875 | ebond = 7.45561622130848 | eexcv = 0 | estk = -138.45374680655 | ehbond = -55.3118684870578 | exstk = -24.53008961327 | ecoaxstk = 0 | edh = 4.93392524780044 | epot = -205.906163437769 | etot = -159.458149268281
+371500  ekin = 20.9831369090023 |  erot = 21.8061168910571 | edyn = 42.7892538000593 | ebond = 6.52501023374609 | eexcv = 0 | estk = -135.688040978408 | ehbond = -56.4131521858918 | exstk = -24.4560528117873 | ecoaxstk = 0 | edh = 4.94990182211978 | epot = -205.082333920222 | etot = -162.293080120162
+371600  ekin = 21.884764788634 |  erot = 20.4423307322138 | edyn = 42.3270955208479 | ebond = 6.7614621442925 | eexcv = 0 | estk = -135.954096465485 | ehbond = -53.081808681929 | exstk = -25.9637465370712 | ecoaxstk = 0 | edh = 4.97278319935578 | epot = -203.265406340837 | etot = -160.938310819989
+371700  ekin = 22.9701362214632 |  erot = 23.9364907567741 | edyn = 46.9066269782373 | ebond = 5.56278911953299 | eexcv = 0 | estk = -137.836699040753 | ehbond = -56.2079529477081 | exstk = -24.28452832766 | ecoaxstk = 0 | edh = 4.9140544637774 | epot = -207.852336732811 | etot = -160.945709754574
+371800  ekin = 23.2389808934582 |  erot = 23.2293163285127 | edyn = 46.4682972219709 | ebond = 6.17024757007188 | eexcv = 0 | estk = -136.938334289529 | ehbond = -59.7554655087393 | exstk = -25.121697439769 | ecoaxstk = 0 | edh = 4.83365642004452 | epot = -210.811593247921 | etot = -164.34329602595
+371900  ekin = 24.1224357417853 |  erot = 20.5408900457492 | edyn = 44.6633257875346 | ebond = 5.85424259537525 | eexcv = 0 | estk = -136.094356520579 | ehbond = -57.2084417807587 | exstk = -25.5747082634455 | ecoaxstk = 0 | edh = 4.83877110024169 | epot = -208.184492869166 | etot = -163.521167081632
+372000  ekin = 23.7922599552986 |  erot = 22.2673536925317 | edyn = 46.0596136478303 | ebond = 5.85743708717838 | eexcv = 0 | estk = -136.268876772533 | ehbond = -58.7438730555619 | exstk = -23.0162024647946 | ecoaxstk = 0 | edh = 4.83700296134179 | epot = -207.334512244369 | etot = -161.274898596539
+372100  ekin = 22.6664825712576 |  erot = 24.1649243319401 | edyn = 46.8314069031977 | ebond = 6.67544832510718 | eexcv = 0 | estk = -135.120924744316 | ehbond = -58.3571821380636 | exstk = -24.4800486985142 | ecoaxstk = 0 | edh = 4.86170504957156 | epot = -206.421002206215 | etot = -159.589595303017
+372200  ekin = 23.362397599635 |  erot = 21.6669165033453 | edyn = 45.0293141029803 | ebond = 7.01251671040895 | eexcv = 0 | estk = -136.663882295423 | ehbond = -57.7701190651849 | exstk = -25.1929648823836 | ecoaxstk = 0 | edh = 4.88348645065199 | epot = -207.730963081931 | etot = -162.701648978951
+372300  ekin = 21.2748566359469 |  erot = 22.85111860255 | edyn = 44.1259752384968 | ebond = 6.120355669413 | eexcv = 0 | estk = -138.760587888324 | ehbond = -54.4761634058856 | exstk = -24.4427125841017 | ecoaxstk = 0 | edh = 4.88560106378071 | epot = -206.673507145118 | etot = -162.547531906621
+372400  ekin = 22.8797254743296 |  erot = 20.2293858553863 | edyn = 43.1091113297158 | ebond = 7.00497289381158 | eexcv = 0 | estk = -136.638710655031 | ehbond = -56.1691449298346 | exstk = -23.787155151703 | ecoaxstk = 0 | edh = 4.9032207326284 | epot = -204.686817110129 | etot = -161.577705780413
+372500  ekin = 22.2495884908253 |  erot = 23.2490106335027 | edyn = 45.4985991243281 | ebond = 6.1961302115896 | eexcv = 0 | estk = -137.865763385981 | ehbond = -57.4413390170107 | exstk = -23.6243358566157 | ecoaxstk = 0 | edh = 4.93149906028396 | epot = -207.803808987734 | etot = -162.305209863406
+372600  ekin = 23.2324445539308 |  erot = 23.8147331410922 | edyn = 47.047177695023 | ebond = 6.25732854734132 | eexcv = 0 | estk = -135.578228025278 | ehbond = -56.2893314583339 | exstk = -22.9475419071187 | ecoaxstk = 0 | edh = 4.95388878756251 | epot = -203.603884055826 | etot = -156.556706360803
+372700  ekin = 22.3229726961611 |  erot = 24.2140986443369 | edyn = 46.537071340498 | ebond = 7.274999459127 | eexcv = 0 | estk = -137.876763746975 | ehbond = -56.0813749932917 | exstk = -24.4289384869362 | ecoaxstk = 0 | edh = 4.93811609512574 | epot = -206.17396167295 | etot = -159.636890332452
+372800  ekin = 24.3532281297087 |  erot = 21.770149440871 | edyn = 46.1233775705797 | ebond = 6.65697892987649 | eexcv = 0 | estk = -140.573126458903 | ehbond = -54.5919467832961 | exstk = -23.8786638381979 | ecoaxstk = 0 | edh = 4.88023031690413 | epot = -207.506527833617 | etot = -161.383150263037
+372900  ekin = 23.7470192470954 |  erot = 20.6690619920166 | edyn = 44.416081239112 | ebond = 6.77073617510551 | eexcv = 0 | estk = -136.622519336832 | ehbond = -53.7646565161061 | exstk = -23.9497751709748 | ecoaxstk = 0 | edh = 4.77871171094804 | epot = -202.78750313786 | etot = -158.371421898748
+373000  ekin = 21.6905228747438 |  erot = 22.1284091031247 | edyn = 43.8189319778685 | ebond = 7.01141662702139 | eexcv = 0 | estk = -136.699070436836 | ehbond = -55.7831580959371 | exstk = -24.5328650878749 | ecoaxstk = 0 | edh = 4.83532046932783 | epot = -205.168356524298 | etot = -161.34942454643
+373100  ekin = 20.1255080984147 |  erot = 21.6013191511185 | edyn = 41.7268272495332 | ebond = 6.53957537086786 | eexcv = 0 | estk = -137.54716966734 | ehbond = -59.0885312523153 | exstk = -25.5129733039199 | ecoaxstk = 0 | edh = 4.80624752963751 | epot = -210.80285132307 | etot = -169.076024073537
+373200  ekin = 19.8937466410383 |  erot = 23.1747798505256 | edyn = 43.0685264915638 | ebond = 6.86536423942704 | eexcv = 0 | estk = -137.819820381807 | ehbond = -58.1410291646871 | exstk = -24.1069703411969 | ecoaxstk = 0 | edh = 4.86992720280666 | epot = -208.332528445457 | etot = -165.264001953893
+373300  ekin = 21.8517142460548 |  erot = 22.5817724565912 | edyn = 44.433486702646 | ebond = 5.95185801756318 | eexcv = 0 | estk = -136.006548880353 | ehbond = -58.0565803578658 | exstk = -24.0671155789076 | ecoaxstk = 0 | edh = 4.91159454643725 | epot = -207.266792253126 | etot = -162.83330555048
+373400  ekin = 22.5278787739528 |  erot = 19.7063965230626 | edyn = 42.2342752970153 | ebond = 6.98160454245171 | eexcv = 0 | estk = -139.230652401354 | ehbond = -57.5876229751466 | exstk = -22.4448748940696 | ecoaxstk = 0 | edh = 4.90356314767856 | epot = -207.37798258044 | etot = -165.143707283424
+373500  ekin = 20.4376627256792 |  erot = 21.0669229561005 | edyn = 41.5045856817797 | ebond = 7.6518087907178 | eexcv = 0 | estk = -139.116590432897 | ehbond = -54.9224476941224 | exstk = -24.3272410299421 | ecoaxstk = 0 | edh = 4.90089307312179 | epot = -205.813577293121 | etot = -164.308991611342
+373600  ekin = 21.2622205498616 |  erot = 21.3450995163797 | edyn = 42.6073200662413 | ebond = 7.66030892767526 | eexcv = 0 | estk = -138.106019329454 | ehbond = -57.2858555456434 | exstk = -22.4325748536732 | ecoaxstk = 0 | edh = 4.95495450236894 | epot = -205.209186298726 | etot = -162.601866232485
+373700  ekin = 22.4115968031413 |  erot = 20.6878975898377 | edyn = 43.0994943929789 | ebond = 7.33939865451618 | eexcv = 0 | estk = -140.150701753767 | ehbond = -57.4584706978788 | exstk = -22.0032834167626 | ecoaxstk = 0 | edh = 5.03293540801414 | epot = -207.240121805878 | etot = -164.140627412899
+373800  ekin = 20.8304493331999 |  erot = 19.4446933998813 | edyn = 40.2751427330812 | ebond = 5.98626113012798 | eexcv = 0 | estk = -136.93474898483 | ehbond = -55.0333969119464 | exstk = -24.6355314256588 | ecoaxstk = 0 | edh = 4.92330981161554 | epot = -205.694106380692 | etot = -165.418963647611
+373900  ekin = 23.7551629485341 |  erot = 22.1960652361655 | edyn = 45.9512281846995 | ebond = 7.15963405399773 | eexcv = 0 | estk = -140.361074782102 | ehbond = -56.4400229563509 | exstk = -22.264147906424 | ecoaxstk = 0 | edh = 5.01468805184551 | epot = -206.890923539034 | etot = -160.939695354334
+374000  ekin = 21.3702016203209 |  erot = 22.4365544040783 | edyn = 43.8067560243992 | ebond = 8.44561880489792 | eexcv = 0 | estk = -140.552766911677 | ehbond = -55.7850696542558 | exstk = -22.8305730535014 | ecoaxstk = 0 | edh = 5.0769210668112 | epot = -205.645869747725 | etot = -161.839113723326
+374100  ekin = 19.8090665052737 |  erot = 21.5984606772623 | edyn = 41.4075271825361 | ebond = 6.92468252100455 | eexcv = 0 | estk = -138.888349622603 | ehbond = -56.0448972015657 | exstk = -23.4637382771317 | ecoaxstk = 0 | edh = 5.03855970976663 | epot = -206.433742870529 | etot = -165.026215687993
+374200  ekin = 20.3095681678577 |  erot = 22.1306879784325 | edyn = 42.4402561462902 | ebond = 7.36697330102543 | eexcv = 0 | estk = -139.763948676797 | ehbond = -55.3244714428914 | exstk = -22.6891732487667 | ecoaxstk = 0 | edh = 4.99523647980516 | epot = -205.415383587625 | etot = -162.975127441335
+374300  ekin = 22.414926331431 |  erot = 23.8713935787906 | edyn = 46.2863199102216 | ebond = 6.85133996972344 | eexcv = 0 | estk = -140.399309927073 | ehbond = -58.8674437030939 | exstk = -23.2251259939467 | ecoaxstk = 0 | edh = 5.09712145071312 | epot = -210.543418203677 | etot = -164.257098293455
+374400  ekin = 24.7696853858331 |  erot = 19.2165828344933 | edyn = 43.9862682203264 | ebond = 6.83470834176113 | eexcv = 0 | estk = -140.347754259926 | ehbond = -53.2319837586719 | exstk = -22.8761877840242 | ecoaxstk = 0 | edh = 5.1033518570148 | epot = -204.517865603846 | etot = -160.53159738352
+374500  ekin = 24.2848666468028 |  erot = 23.1475496084777 | edyn = 47.4324162552805 | ebond = 7.08903751484872 | eexcv = 0 | estk = -138.230873478345 | ehbond = -55.6827562550127 | exstk = -24.1368928557201 | ecoaxstk = 0 | edh = 5.01626585326681 | epot = -205.945219220962 | etot = -158.512802965682
+374600  ekin = 21.4725718749213 |  erot = 20.2243105701991 | edyn = 41.6968824451204 | ebond = 6.80000336787938 | eexcv = 0 | estk = -132.835514651214 | ehbond = -57.1563921179438 | exstk = -23.2177528939412 | ecoaxstk = 0 | edh = 4.95992342362594 | epot = -201.449732871594 | etot = -159.752850426474
+374700  ekin = 24.0710582445632 |  erot = 22.6440780701583 | edyn = 46.7151363147216 | ebond = 6.83707361339077 | eexcv = 0 | estk = -137.23244240735 | ehbond = -54.6010782815743 | exstk = -24.9992757856625 | ecoaxstk = 0 | edh = 5.00380989241193 | epot = -204.991912968784 | etot = -158.276776654063
+374800  ekin = 22.3828357017593 |  erot = 22.8709488364566 | edyn = 45.2537845382159 | ebond = 6.84132699360229 | eexcv = 0.0169446108541788 | estk = -135.195283493231 | ehbond = -56.6593585830002 | exstk = -25.2142624527186 | ecoaxstk = 0 | edh = 4.83332596050854 | epot = -205.377306963985 | etot = -160.123522425769
+374900  ekin = 21.3262889734379 |  erot = 21.4967081262431 | edyn = 42.822997099681 | ebond = 6.50739110119022 | eexcv = 0 | estk = -138.013967984753 | ehbond = -55.6494671639735 | exstk = -23.9610072069928 | ecoaxstk = 0 | edh = 4.90801358426736 | epot = -206.209037670262 | etot = -163.386040570581
+375000  ekin = 21.7823690093334 |  erot = 20.2715335433167 | edyn = 42.0539025526501 | ebond = 5.5009873848096 | eexcv = 0 | estk = -139.546007405489 | ehbond = -55.9178863803946 | exstk = -23.9406492405022 | ecoaxstk = 0 | edh = 4.93132665730863 | epot = -208.972228984268 | etot = -166.918326431618
+375100  ekin = 21.6297756622876 |  erot = 20.0321036671694 | edyn = 41.661879329457 | ebond = 7.05622754699239 | eexcv = 0.0873907073193767 | estk = -139.633495214498 | ehbond = -55.0442357900554 | exstk = -24.6332447521957 | ecoaxstk = 0 | edh = 4.92406674090711 | epot = -207.243290761531 | etot = -165.581411432074
+375200  ekin = 19.5665825763189 |  erot = 22.053073093699 | edyn = 41.6196556700178 | ebond = 6.55974809909784 | eexcv = 0 | estk = -139.328995862651 | ehbond = -54.5249747056768 | exstk = -25.0797332915671 | ecoaxstk = 0 | edh = 5.00946060070801 | epot = -207.364495160089 | etot = -165.744839490071
+375300  ekin = 17.7525994300126 |  erot = 21.1515458808105 | edyn = 38.9041453108231 | ebond = 7.7198558004692 | eexcv = 0 | estk = -139.882505467297 | ehbond = -55.2075716116385 | exstk = -25.18188114578 | ecoaxstk = 0 | edh = 5.08497606869226 | epot = -207.467126355554 | etot = -168.562981044731
+375400  ekin = 22.4377704258676 |  erot = 20.4268646823799 | edyn = 42.8646351082475 | ebond = 8.38320691105138 | eexcv = 0 | estk = -138.859374179242 | ehbond = -56.0481596111246 | exstk = -23.3707173816398 | ecoaxstk = 0 | edh = 5.09335987924992 | epot = -204.801684381705 | etot = -161.937049273458
+375500  ekin = 21.053599021321 |  erot = 21.3562970369649 | edyn = 42.409896058286 | ebond = 5.45482040292097 | eexcv = 0 | estk = -140.597883163972 | ehbond = -53.4884682527176 | exstk = -23.845057215344 | ecoaxstk = 0 | edh = 5.12943412123854 | epot = -207.347154107874 | etot = -164.937258049588
+375600  ekin = 22.1375714275551 |  erot = 23.2064045283894 | edyn = 45.3439759559444 | ebond = 6.05585888870944 | eexcv = 0 | estk = -140.819677293711 | ehbond = -53.5254084361349 | exstk = -24.5051582863289 | ecoaxstk = 0 | edh = 5.22569877530999 | epot = -207.568686352155 | etot = -162.224710396211
+375700  ekin = 26.1691669049407 |  erot = 22.4392762124965 | edyn = 48.6084431174373 | ebond = 7.59951246068753 | eexcv = 0 | estk = -140.782340218025 | ehbond = -54.1648323111481 | exstk = -22.9943678077028 | ecoaxstk = 0 | edh = 5.27038165898024 | epot = -205.071646217208 | etot = -156.463203099771
+375800  ekin = 23.3280206020697 |  erot = 24.0229082293942 | edyn = 47.3509288314639 | ebond = 8.54945633966148 | eexcv = 0 | estk = -136.998982937455 | ehbond = -56.3194572078962 | exstk = -23.324539858576 | ecoaxstk = 0 | edh = 5.19524227235108 | epot = -202.898281391915 | etot = -155.547352560451
+375900  ekin = 20.5271544848639 |  erot = 23.2798438798428 | edyn = 43.8069983647067 | ebond = 7.4366758958344 | eexcv = 0 | estk = -136.067917537701 | ehbond = -54.9598174000418 | exstk = -23.5931815025634 | ecoaxstk = 0 | edh = 5.14390186378385 | epot = -202.040338680688 | etot = -158.233340315981
+376000  ekin = 23.9952680492389 |  erot = 22.7767832147466 | edyn = 46.7720512639856 | ebond = 6.57848533479318 | eexcv = 0 | estk = -139.669208126703 | ehbond = -53.2213882423165 | exstk = -24.1127953755885 | ecoaxstk = 0 | edh = 5.11234849354883 | epot = -205.312557916266 | etot = -158.54050665228
+376100  ekin = 20.2627688027922 |  erot = 22.7971461212485 | edyn = 43.0599149240407 | ebond = 7.19216317487945 | eexcv = 0 | estk = -139.138476529971 | ehbond = -55.3654240586922 | exstk = -22.4032459357278 | ecoaxstk = 0 | edh = 5.07607826627208 | epot = -204.63890508324 | etot = -161.578990159199
+376200  ekin = 24.9415771457272 |  erot = 23.0417295375589 | edyn = 47.983306683286 | ebond = 6.59220044386557 | eexcv = 0 | estk = -138.731096910679 | ehbond = -55.1988773486767 | exstk = -23.6702086143535 | ecoaxstk = 0 | edh = 4.9569216554541 | epot = -206.05106077439 | etot = -158.067754091104
+376300  ekin = 23.7326069920541 |  erot = 22.0283164226385 | edyn = 45.7609234146926 | ebond = 7.50463278361356 | eexcv = 0 | estk = -138.152348291508 | ehbond = -55.2922906014143 | exstk = -23.5041796230577 | ecoaxstk = 0 | edh = 4.93480533093046 | epot = -204.509380401436 | etot = -158.748456986744
+376400  ekin = 22.5913227518961 |  erot = 23.9499489346991 | edyn = 46.5412716865953 | ebond = 6.48268127512605 | eexcv = 0 | estk = -135.86073844852 | ehbond = -52.9723301366668 | exstk = -23.9167126737836 | ecoaxstk = 0 | edh = 4.93596632090959 | epot = -201.331133662935 | etot = -154.789861976339
+376500  ekin = 23.9529241524358 |  erot = 22.6273374628996 | edyn = 46.5802616153354 | ebond = 7.75510052594444 | eexcv = 0 | estk = -136.614397670226 | ehbond = -57.1248011242673 | exstk = -24.2981536371703 | ecoaxstk = 0 | edh = 4.95459394599035 | epot = -205.327657959729 | etot = -158.747396344394
+376600  ekin = 22.9247824035743 |  erot = 20.9458290827069 | edyn = 43.8706114862812 | ebond = 6.63631003184242 | eexcv = 0 | estk = -137.916013728543 | ehbond = -54.9660156908154 | exstk = -24.8774825498625 | ecoaxstk = 0 | edh = 5.01828680646457 | epot = -206.104915130914 | etot = -162.234303644633
+376700  ekin = 22.7659565958006 |  erot = 23.7799034607383 | edyn = 46.5458600565389 | ebond = 7.38431861864979 | eexcv = 0 | estk = -138.257555811796 | ehbond = -54.3602676222261 | exstk = -24.0736680947436 | ecoaxstk = 0 | edh = 5.03992608266609 | epot = -204.26724682745 | etot = -157.721386770911
+376800  ekin = 21.5893541490625 |  erot = 20.694865677476 | edyn = 42.2842198265385 | ebond = 5.92012311842251 | eexcv = 0 | estk = -138.460203305955 | ehbond = -53.3054329363671 | exstk = -24.5678013492394 | ecoaxstk = 0 | edh = 5.00378827650828 | epot = -205.409526196631 | etot = -163.125306370092
+376900  ekin = 21.0544607093594 |  erot = 24.3009545074326 | edyn = 45.355415216792 | ebond = 5.15858126374228 | eexcv = 0 | estk = -136.893145607068 | ehbond = -52.3295098904433 | exstk = -25.4416627186428 | ecoaxstk = 0 | edh = 5.02965130152055 | epot = -204.476085650891 | etot = -159.120670434099
+377000  ekin = 24.4975753133022 |  erot = 23.6326714990459 | edyn = 48.1302468123481 | ebond = 7.0917712029499 | eexcv = 0 | estk = -137.673732687922 | ehbond = -58.4290971651314 | exstk = -23.3919372517294 | ecoaxstk = 0 | edh = 4.99264550278593 | epot = -207.410350399047 | etot = -159.280103586699
+377100  ekin = 21.7053248760259 |  erot = 21.7600562104472 | edyn = 43.4653810864731 | ebond = 6.3398133435592 | eexcv = 0 | estk = -134.781184137614 | ehbond = -52.8126648463528 | exstk = -24.4108436964344 | ecoaxstk = 0 | edh = 5.00568525772655 | epot = -200.659194079116 | etot = -157.193812992642
+377200  ekin = 24.9534004880699 |  erot = 24.7612327733199 | edyn = 49.7146332613899 | ebond = 7.41815982068974 | eexcv = 0 | estk = -140.175564694107 | ehbond = -56.444125427521 | exstk = -23.4781486438388 | ecoaxstk = 0 | edh = 4.96741713029268 | epot = -207.712261814484 | etot = -157.997628553094
+377300  ekin = 23.1251087957583 |  erot = 21.5521302260951 | edyn = 44.6772390218534 | ebond = 8.3333474695791 | eexcv = 0 | estk = -139.826585410554 | ehbond = -51.9005263516098 | exstk = -23.0378103195823 | ecoaxstk = 0 | edh = 4.950543981476 | epot = -201.481030630691 | etot = -156.803791608837
+377400  ekin = 24.7779549018619 |  erot = 23.6272234781755 | edyn = 48.4051783800374 | ebond = 6.57123858261189 | eexcv = 0 | estk = -139.490557539147 | ehbond = -55.546961589293 | exstk = -23.3404815209747 | ecoaxstk = 0 | edh = 4.93894428103622 | epot = -206.867817785767 | etot = -158.462639405729
+377500  ekin = 21.5185143301776 |  erot = 24.3862188117984 | edyn = 45.904733141976 | ebond = 6.13396803615688 | eexcv = 0 | estk = -135.261529427402 | ehbond = -54.4667858556027 | exstk = -23.6333854344914 | ecoaxstk = 0 | edh = 4.91270618300847 | epot = -202.315026498331 | etot = -156.410293356355
+377600  ekin = 22.4579383588968 |  erot = 22.8975259642092 | edyn = 45.3554643231059 | ebond = 7.36955475995072 | eexcv = 0 | estk = -135.934140668944 | ehbond = -59.9701674205317 | exstk = -24.9591286308316 | ecoaxstk = 0 | edh = 4.81815465364535 | epot = -208.675727306711 | etot = -163.320262983605
+377700  ekin = 22.6668129443427 |  erot = 21.8718388563957 | edyn = 44.5386518007384 | ebond = 6.75510476501848 | eexcv = 0 | estk = -136.306809549814 | ehbond = -57.9247494200687 | exstk = -24.4800808146077 | ecoaxstk = 0 | edh = 4.81443904686037 | epot = -207.142095972612 | etot = -162.603444171873
+377800  ekin = 26.3634898969394 |  erot = 23.3541187657714 | edyn = 49.7176086627107 | ebond = 6.24718931196462 | eexcv = 0 | estk = -140.003794215581 | ehbond = -57.7992136937337 | exstk = -23.1965818904366 | ecoaxstk = 0 | edh = 4.87107452653524 | epot = -209.881325961251 | etot = -160.163717298541
+377900  ekin = 21.4076382571479 |  erot = 19.4747454484159 | edyn = 40.8823837055638 | ebond = 7.01111963650037 | eexcv = 0 | estk = -136.702997225498 | ehbond = -58.2342270748016 | exstk = -25.2231155755444 | ecoaxstk = 0 | edh = 4.89271918470763 | epot = -208.256501054636 | etot = -167.374117349072
+378000  ekin = 22.1562068992936 |  erot = 22.6695848718596 | edyn = 44.8257917711532 | ebond = 6.21775902777402 | eexcv = 0 | estk = -136.227034840462 | ehbond = -56.494195899986 | exstk = -24.2593902160469 | ecoaxstk = 0 | edh = 4.86965447515814 | epot = -205.893207453563 | etot = -161.067415682409
+378100  ekin = 22.3252599705908 |  erot = 20.6677800954343 | edyn = 42.993040066025 | ebond = 7.19316422014691 | eexcv = 0.0883470565675854 | estk = -137.75883232062 | ehbond = -56.5630145358176 | exstk = -22.9503800426927 | ecoaxstk = 0 | edh = 4.87416184806116 | epot = -205.116553774355 | etot = -162.12351370833
+378200  ekin = 22.4325159643829 |  erot = 21.7555305592454 | edyn = 44.1880465236282 | ebond = 6.83693027523886 | eexcv = 0 | estk = -137.346257209309 | ehbond = -54.9370944426181 | exstk = -23.4167419885271 | ecoaxstk = 0 | edh = 4.82567198604606 | epot = -204.037491379169 | etot = -159.849444855541
+378300  ekin = 24.1930375196375 |  erot = 20.7731829767191 | edyn = 44.9662204963566 | ebond = 7.64326618187332 | eexcv = 0 | estk = -137.866972315489 | ehbond = -55.9785480952977 | exstk = -23.7720735391318 | ecoaxstk = 0 | edh = 4.87719733179189 | epot = -205.097130436253 | etot = -160.130909939896
+378400  ekin = 24.725415264038 |  erot = 23.7789187446 | edyn = 48.5043340086381 | ebond = 7.71115917961545 | eexcv = 0 | estk = -139.352907624629 | ehbond = -54.5793114202366 | exstk = -25.7128232933563 | ecoaxstk = 0 | edh = 4.88195163638695 | epot = -207.05193152222 | etot = -158.547597513582
+378500  ekin = 21.7565719888761 |  erot = 21.4013766995075 | edyn = 43.1579486883836 | ebond = 6.64064999105147 | eexcv = 0 | estk = -140.437773340358 | ehbond = -54.2156351493903 | exstk = -25.3175406895207 | ecoaxstk = 0 | edh = 4.94107845337742 | epot = -208.38922073484 | etot = -165.231272046456
+378600  ekin = 21.4799250337957 |  erot = 22.6659350301892 | edyn = 44.1458600639849 | ebond = 6.00182295503388 | eexcv = 0 | estk = -141.255599174842 | ehbond = -52.5850744702823 | exstk = -25.515850100491 | ecoaxstk = 0 | edh = 4.95544927934193 | epot = -208.39925151124 | etot = -164.253391447255
+378700  ekin = 20.7204723572166 |  erot = 23.4046128979782 | edyn = 44.1250852551948 | ebond = 6.56814767245918 | eexcv = 0 | estk = -141.231893023275 | ehbond = -55.8090952228546 | exstk = -24.2608335981214 | ecoaxstk = 0 | edh = 4.9285762614039 | epot = -209.805097910388 | etot = -165.680012655193
+378800  ekin = 23.7321955398375 |  erot = 22.8652874716946 | edyn = 46.5974830115322 | ebond = 5.80884810696825 | eexcv = 0 | estk = -138.820747372354 | ehbond = -53.3348732846644 | exstk = -25.794250211715 | ecoaxstk = 0 | edh = 4.917681055026 | epot = -207.223341706739 | etot = -160.625858695207
+378900  ekin = 21.7329654852797 |  erot = 22.0125332547265 | edyn = 43.7454987400061 | ebond = 6.06587011662278 | eexcv = 0 | estk = -140.249114526082 | ehbond = -51.9016827615825 | exstk = -23.6844227684712 | ecoaxstk = 0 | edh = 4.99261603435636 | epot = -204.776733905157 | etot = -161.031235165151
+379000  ekin = 22.2590044427574 |  erot = 22.4657130676927 | edyn = 44.7247175104501 | ebond = 6.00468387665581 | eexcv = 0 | estk = -137.827180229378 | ehbond = -52.8689490113417 | exstk = -24.938617931393 | ecoaxstk = 0 | edh = 4.89889756509496 | epot = -204.731165730362 | etot = -160.006448219911
+379100  ekin = 20.2230020806257 |  erot = 22.1279848034646 | edyn = 42.3509868840903 | ebond = 6.5092503040967 | eexcv = 0 | estk = -141.813036497844 | ehbond = -52.7209722629799 | exstk = -22.9465331739291 | ecoaxstk = 0 | edh = 4.94644065495812 | epot = -206.024850975698 | etot = -163.673864091608
+379200  ekin = 22.8429878938525 |  erot = 22.3249291893397 | edyn = 45.1679170831922 | ebond = 6.83452526174294 | eexcv = 0 | estk = -139.874911241342 | ehbond = -55.4171950087875 | exstk = -23.5997648094936 | ecoaxstk = 0 | edh = 4.92257865530492 | epot = -207.134767142575 | etot = -161.966850059383
+379300  ekin = 22.6694289360552 |  erot = 21.9971593918204 | edyn = 44.6665883278756 | ebond = 7.97620607502146 | eexcv = 0.0106049494001269 | estk = -141.240773313114 | ehbond = -53.1369130370898 | exstk = -24.4860368983562 | ecoaxstk = 0 | edh = 4.91975288907756 | epot = -205.957159335061 | etot = -161.290571007185
+379400  ekin = 23.4516474385789 |  erot = 22.905332422665 | edyn = 46.3569798612439 | ebond = 7.66246416637726 | eexcv = 0 | estk = -136.390461990023 | ehbond = -55.6116461560132 | exstk = -23.5812565560028 | ecoaxstk = 0 | edh = 4.9726481664978 | epot = -202.948252369164 | etot = -156.59127250792
+379500  ekin = 22.9327594078398 |  erot = 23.9914920042236 | edyn = 46.9242514120633 | ebond = 5.73752933288659 | eexcv = 0 | estk = -138.678779734088 | ehbond = -53.9038617316349 | exstk = -23.6682992488946 | ecoaxstk = 0 | edh = 4.94434071338931 | epot = -205.569070668342 | etot = -158.644819256278
+379600  ekin = 22.8023769744925 |  erot = 23.6223338908432 | edyn = 46.4247108653357 | ebond = 6.34137391401464 | eexcv = 0.262205318071572 | estk = -138.026811967098 | ehbond = -53.8286509041187 | exstk = -23.6832374738484 | ecoaxstk = 0 | edh = 4.98288465911566 | epot = -203.952236453863 | etot = -157.527525588527
+379700  ekin = 25.571761251281 |  erot = 21.6665392921409 | edyn = 47.2383005434219 | ebond = 6.52729666733829 | eexcv = 0 | estk = -139.307155113983 | ehbond = -55.62169280465 | exstk = -24.4379509347549 | ecoaxstk = 0 | edh = 4.98651012914104 | epot = -207.852992056909 | etot = -160.614691513487
+379800  ekin = 20.500751458975 |  erot = 21.3295230938365 | edyn = 41.8302745528115 | ebond = 6.13853689095047 | eexcv = 0 | estk = -137.81835978349 | ehbond = -56.3168948993852 | exstk = -23.5811034847066 | ecoaxstk = 0 | edh = 4.94423577026651 | epot = -206.633585506364 | etot = -164.803310953553
+379900  ekin = 20.8290854919911 |  erot = 21.8456376916161 | edyn = 42.6747231836073 | ebond = 6.26366127915053 | eexcv = 0 | estk = -139.610992143011 | ehbond = -55.7688358973965 | exstk = -22.7746842519813 | ecoaxstk = 0 | edh = 4.96094177859012 | epot = -206.929909234648 | etot = -164.255186051041
+380000  ekin = 21.9980467539525 |  erot = 22.8388869839231 | edyn = 44.8369337378756 | ebond = 6.61181756591444 | eexcv = 0 | estk = -140.832288224157 | ehbond = -53.986237215618 | exstk = -23.6351196066242 | ecoaxstk = 0 | edh = 5.01272795851182 | epot = -206.829099521973 | etot = -161.992165784098
+380100  ekin = 22.3565899978121 |  erot = 24.7026342479009 | edyn = 47.059224245713 | ebond = 6.40333113467833 | eexcv = 0.00245943186738447 | estk = -141.44017873385 | ehbond = -53.3286532243021 | exstk = -22.5023679362953 | ecoaxstk = 0 | edh = 5.0024760703728 | epot = -205.862933257529 | etot = -158.803709011816
+380200  ekin = 24.678986340078 |  erot = 21.3942207856068 | edyn = 46.0732071256848 | ebond = 5.76567987403203 | eexcv = 0 | estk = -138.201158410851 | ehbond = -53.510648670282 | exstk = -23.1434483686205 | ecoaxstk = 0 | edh = 5.02070345520941 | epot = -204.068872120512 | etot = -157.995664994827
+380300  ekin = 23.1102890953019 |  erot = 23.6077776961473 | edyn = 46.7180667914492 | ebond = 6.7555130441811 | eexcv = 0 | estk = -138.994907737911 | ehbond = -53.1026615570021 | exstk = -24.7283587314583 | ecoaxstk = 0 | edh = 5.01035416766498 | epot = -205.060060814525 | etot = -158.341994023076
+380400  ekin = 22.1292663674598 |  erot = 21.2560636197413 | edyn = 43.3853299872011 | ebond = 6.22626994796941 | eexcv = 0 | estk = -138.603834185143 | ehbond = -53.4628749649116 | exstk = -24.091035759871 | ecoaxstk = 0 | edh = 5.02750549578146 | epot = -204.903969466175 | etot = -161.518639478974
+380500  ekin = 19.3988500034812 |  erot = 23.2206972828191 | edyn = 42.6195472863003 | ebond = 7.65135195425934 | eexcv = 0 | estk = -141.575546777929 | ehbond = -52.5816992656747 | exstk = -24.003817719581 | ecoaxstk = 0 | edh = 4.9491974341747 | epot = -205.560514374751 | etot = -162.940967088451
+380600  ekin = 21.1793595446866 |  erot = 21.608442167644 | edyn = 42.7878017123306 | ebond = 6.27479310466192 | eexcv = 0 | estk = -138.778075069179 | ehbond = -54.7025810504429 | exstk = -23.3128597180106 | ecoaxstk = 0 | edh = 5.06790415778241 | epot = -205.450818575188 | etot = -162.663016862858
+380700  ekin = 20.2992740677862 |  erot = 20.6080123306066 | edyn = 40.9072863983927 | ebond = 5.66246047109414 | eexcv = 0 | estk = -139.863677385181 | ehbond = -53.9142501460852 | exstk = -24.0319721769427 | ecoaxstk = 0 | edh = 5.05825927684369 | epot = -207.089179960271 | etot = -166.181893561879
+380800  ekin = 24.1122950471528 |  erot = 24.2361927262355 | edyn = 48.3484877733883 | ebond = 7.08110460262444 | eexcv = 0 | estk = -140.734036750098 | ehbond = -57.288007329935 | exstk = -22.6614631523775 | ecoaxstk = 0 | edh = 5.05784177920786 | epot = -208.544560850578 | etot = -160.19607307719
+380900  ekin = 23.3008883238574 |  erot = 23.7706941401288 | edyn = 47.0715824639862 | ebond = 6.33340861579714 | eexcv = 0 | estk = -141.554934381679 | ehbond = -54.3229948490308 | exstk = -22.1243091533192 | ecoaxstk = 0 | edh = 5.13776814628501 | epot = -206.531061621947 | etot = -159.459479157961
+381000  ekin = 21.5117061165066 |  erot = 24.0619000025841 | edyn = 45.5736061190907 | ebond = 5.96862258316927 | eexcv = 0 | estk = -139.535638062854 | ehbond = -55.787161339846 | exstk = -22.1500252675708 | ecoaxstk = 0 | edh = 5.15061143515143 | epot = -206.35359065195 | etot = -160.779984532859
+381100  ekin = 21.8841978964048 |  erot = 23.2945278714886 | edyn = 45.1787257678935 | ebond = 6.27721495381232 | eexcv = 0 | estk = -137.697080227824 | ehbond = -55.9448310233756 | exstk = -23.6584666822445 | ecoaxstk = 0 | edh = 5.14510667895564 | epot = -205.878056300676 | etot = -160.699330532783
+381200  ekin = 20.1216104234829 |  erot = 23.7027263505826 | edyn = 43.8243367740655 | ebond = 8.107473072837 | eexcv = 0 | estk = -139.869910440077 | ehbond = -57.1830940490581 | exstk = -23.4498513401097 | ecoaxstk = 0 | edh = 5.06562191653765 | epot = -207.32976083987 | etot = -163.505424065804
+381300  ekin = 24.3729719198701 |  erot = 18.476775974953 | edyn = 42.8497478948231 | ebond = 6.06141124357374 | eexcv = 0 | estk = -142.473711037714 | ehbond = -52.1847852554114 | exstk = -23.4061303383042 | ecoaxstk = 0 | edh = 5.12997290339612 | epot = -206.87324248446 | etot = -164.023494589637
+381400  ekin = 21.8251360824264 |  erot = 21.0858001749193 | edyn = 42.9109362573457 | ebond = 7.10902820456073 | eexcv = 0 | estk = -137.338061915439 | ehbond = -56.2187992631796 | exstk = -22.6881773190908 | ecoaxstk = 0 | edh = 5.13320851962397 | epot = -204.002801773525 | etot = -161.091865516179
+381500  ekin = 23.6434917982358 |  erot = 22.9154969450276 | edyn = 46.5589887432634 | ebond = 8.28775390503288 | eexcv = 0 | estk = -141.413704851916 | ehbond = -53.184867213705 | exstk = -24.4547770984938 | ecoaxstk = 0 | edh = 5.14286700107949 | epot = -205.622728258003 | etot = -159.063739514739
+381600  ekin = 22.9540522011854 |  erot = 21.549054950705 | edyn = 44.5031071518904 | ebond = 7.5540345741185 | eexcv = 0 | estk = -139.955828640102 | ehbond = -56.6706824685369 | exstk = -23.6132894184418 | ecoaxstk = 0 | edh = 5.11090716207073 | epot = -207.574858790891 | etot = -163.071751639001
+381700  ekin = 19.0720066775045 |  erot = 22.3942154374103 | edyn = 41.4662221149148 | ebond = 8.23060017806501 | eexcv = 0 | estk = -141.527387636828 | ehbond = -55.7784885340608 | exstk = -23.0291384814811 | ecoaxstk = 0 | edh = 5.05759211480386 | epot = -207.046822359501 | etot = -165.580600244587
+381800  ekin = 22.9668266054846 |  erot = 24.0746964108762 | edyn = 47.0415230163608 | ebond = 5.34497688791297 | eexcv = 0 | estk = -140.82263515903 | ehbond = -55.7150588039176 | exstk = -25.2010035167823 | ecoaxstk = 0 | edh = 5.00391846910254 | epot = -211.389802122714 | etot = -164.348279106353
+381900  ekin = 21.889826442828 |  erot = 24.7774353860513 | edyn = 46.6672618288792 | ebond = 6.47995419166604 | eexcv = 0 | estk = -140.249453284487 | ehbond = -55.7514352200465 | exstk = -24.2043370360512 | ecoaxstk = 0 | edh = 5.05022280779317 | epot = -208.675048541125 | etot = -162.007786712246
+382000  ekin = 22.2482756886548 |  erot = 23.1793094770117 | edyn = 45.4275851656665 | ebond = 7.42728750998183 | eexcv = 0 | estk = -139.012395838482 | ehbond = -53.462160056441 | exstk = -24.4337953314229 | ecoaxstk = 0 | edh = 5.0256207780049 | epot = -204.455442938359 | etot = -159.027857772693
+382100  ekin = 19.2381121942483 |  erot = 24.245431863963 | edyn = 43.4835440582113 | ebond = 8.14436486472845 | eexcv = 0 | estk = -137.286030333936 | ehbond = -56.7971116036086 | exstk = -23.4841447939748 | ecoaxstk = 0 | edh = 4.98678342759673 | epot = -204.436138439194 | etot = -160.952594380983
+382200  ekin = 22.9793802692508 |  erot = 24.1977393594332 | edyn = 47.1771196286839 | ebond = 7.67039046676878 | eexcv = 0 | estk = -137.354313352298 | ehbond = -54.3387419091453 | exstk = -23.8448732316581 | ecoaxstk = 0 | edh = 4.85571463611238 | epot = -203.01182339022 | etot = -155.834703761537
+382300  ekin = 23.7134803243931 |  erot = 25.5867546091067 | edyn = 49.3002349334998 | ebond = 7.59334532715236 | eexcv = 0 | estk = -139.234210910745 | ehbond = -55.6399987501683 | exstk = -23.8689258762897 | ecoaxstk = 0 | edh = 4.8557297857844 | epot = -206.294060424266 | etot = -156.993825490767
+382400  ekin = 22.2474342662977 |  erot = 22.5296933954183 | edyn = 44.7771276617161 | ebond = 5.39010920488895 | eexcv = 0 | estk = -136.023981033986 | ehbond = -54.2234610568459 | exstk = -24.0659214262767 | ecoaxstk = 0 | edh = 4.88462537236856 | epot = -204.038628939851 | etot = -159.261501278135
+382500  ekin = 21.821522998139 |  erot = 23.4753809658256 | edyn = 45.2969039639646 | ebond = 5.75472065767362 | eexcv = 0 | estk = -134.882212849291 | ehbond = -53.1229252297541 | exstk = -24.3400122607515 | ecoaxstk = 0 | edh = 4.83877817720666 | epot = -201.751651504917 | etot = -156.454747540952
+382600  ekin = 22.8822392740833 |  erot = 20.6568816823698 | edyn = 43.5391209564531 | ebond = 5.4417909485112 | eexcv = 0 | estk = -141.06065525011 | ehbond = -52.5855743641754 | exstk = -24.2139426021623 | ecoaxstk = 0 | edh = 4.85758819468762 | epot = -207.560793073249 | etot = -164.021672116796
+382700  ekin = 21.0277989911945 |  erot = 22.0075776137725 | edyn = 43.035376604967 | ebond = 7.75658914939313 | eexcv = 0 | estk = -138.325858937739 | ehbond = -56.3093878012621 | exstk = -23.6951915786883 | ecoaxstk = 0 | edh = 4.96152261399738 | epot = -205.612326554299 | etot = -162.576949949332
+382800  ekin = 22.771448453323 |  erot = 19.8770919192011 | edyn = 42.6485403725241 | ebond = 6.80540099119663 | eexcv = 0 | estk = -137.715739802191 | ehbond = -55.1446378707482 | exstk = -24.0300415179747 | ecoaxstk = 0 | edh = 4.88250953491454 | epot = -205.202508664803 | etot = -162.553968292278
+382900  ekin = 20.7173356229291 |  erot = 22.4316375258432 | edyn = 43.1489731487723 | ebond = 7.26177043347884 | eexcv = 0 | estk = -137.572616431306 | ehbond = -58.5678340702252 | exstk = -23.5198522632807 | ecoaxstk = 0 | edh = 4.93172047681776 | epot = -207.466811854515 | etot = -164.317838705743
+383000  ekin = 23.020144110151 |  erot = 23.6022124321254 | edyn = 46.6223565422764 | ebond = 7.55397444612452 | eexcv = 0 | estk = -140.664768468983 | ehbond = -53.981351187454 | exstk = -24.4941410881335 | ecoaxstk = 0 | edh = 4.94741962224297 | epot = -206.638866676203 | etot = -160.016510133926
+383100  ekin = 21.8960785573256 |  erot = 22.8983442437529 | edyn = 44.7944228010785 | ebond = 6.1679098505414 | eexcv = 0 | estk = -140.446244921215 | ehbond = -55.5620408069255 | exstk = -23.1217696444746 | ecoaxstk = 0 | edh = 4.92246767958358 | epot = -208.03967784249 | etot = -163.245255041411
+383200  ekin = 21.6186496387186 |  erot = 21.0260593906529 | edyn = 42.6447090293715 | ebond = 7.4907033188317 | eexcv = 0 | estk = -136.054774749688 | ehbond = -56.496688153019 | exstk = -24.3252771145254 | ecoaxstk = 0 | edh = 4.85029081607126 | epot = -204.53574588233 | etot = -161.891036852958
+383300  ekin = 24.0925328546481 |  erot = 22.6293093237072 | edyn = 46.7218421783553 | ebond = 6.24425937527163 | eexcv = 0 | estk = -136.450025891967 | ehbond = -54.2934255297251 | exstk = -24.7862451067212 | ecoaxstk = 0 | edh = 4.82986806916208 | epot = -204.45556908398 | etot = -157.733726905624
+383400  ekin = 21.4274708526675 |  erot = 25.3587812005021 | edyn = 46.7862520531696 | ebond = 6.56031348516071 | eexcv = 0 | estk = -139.547412361651 | ehbond = -56.0561812162191 | exstk = -24.4248119757502 | ecoaxstk = 0 | edh = 4.87915465569709 | epot = -208.588937412762 | etot = -161.802685359593
+383500  ekin = 22.7293599221374 |  erot = 22.6005193763595 | edyn = 45.3298792984969 | ebond = 7.71202971943206 | eexcv = 0 | estk = -140.246921446626 | ehbond = -53.2995159495433 | exstk = -26.2966938463142 | ecoaxstk = 0 | edh = 4.86960782314267 | epot = -207.261493699909 | etot = -161.931614401412
+383600  ekin = 20.6160936931819 |  erot = 21.8786016521004 | edyn = 42.4946953452823 | ebond = 6.83870260558167 | eexcv = 0 | estk = -139.637338380487 | ehbond = -57.3030718956778 | exstk = -25.1370443692244 | ecoaxstk = 0 | edh = 4.88290857713523 | epot = -210.355843462673 | etot = -167.86114811739
+383700  ekin = 19.2342453085433 |  erot = 24.1585146785163 | edyn = 43.3927599870596 | ebond = 6.61450928138016 | eexcv = 0 | estk = -139.232855726897 | ehbond = -56.3543275621874 | exstk = -24.3917579916385 | ecoaxstk = 0 | edh = 4.89513897085351 | epot = -208.469293028489 | etot = -165.07653304143
+383800  ekin = 23.3241407922057 |  erot = 24.0161098928519 | edyn = 47.3402506850576 | ebond = 7.38336283940231 | eexcv = 0 | estk = -139.55413736598 | ehbond = -55.1227118514505 | exstk = -23.7005130017777 | ecoaxstk = 0 | edh = 4.90021738960225 | epot = -206.093781990203 | etot = -158.753531305146
+383900  ekin = 21.1990902248813 |  erot = 21.4484273701834 | edyn = 42.6475175950647 | ebond = 7.08858273489365 | eexcv = 0 | estk = -134.080044795018 | ehbond = -55.7547960080274 | exstk = -22.4243323288418 | ecoaxstk = 0 | edh = 4.95637375484974 | epot = -200.214216642144 | etot = -157.566699047079
+384000  ekin = 26.0261252562039 |  erot = 22.2074664591559 | edyn = 48.2335917153599 | ebond = 7.53511860603243 | eexcv = 0 | estk = -134.792566141844 | ehbond = -55.6537645742069 | exstk = -25.4229955402248 | ecoaxstk = 0 | edh = 4.89424841560453 | epot = -203.439959234639 | etot = -155.206367519279
+384100  ekin = 24.0832878702298 |  erot = 21.7568081289438 | edyn = 45.8400959991737 | ebond = 6.94597243397239 | eexcv = 0 | estk = -136.483630353349 | ehbond = -54.7557278342466 | exstk = -24.7388813120601 | ecoaxstk = 0 | edh = 4.90447950998112 | epot = -204.127787555703 | etot = -158.287691556529
+384200  ekin = 23.6252173550677 |  erot = 18.9708392180731 | edyn = 42.5960565731409 | ebond = 6.50029502658411 | eexcv = 0 | estk = -136.215149070762 | ehbond = -57.8799664305787 | exstk = -24.9817786087881 | ecoaxstk = 0 | edh = 4.92820875562364 | epot = -207.648390327921 | etot = -165.05233375478
+384300  ekin = 23.2757788695524 |  erot = 24.2149746578183 | edyn = 47.4907535273707 | ebond = 6.53516058231095 | eexcv = 0 | estk = -137.34258439227 | ehbond = -56.8944502591241 | exstk = -23.8540508579441 | ecoaxstk = 0 | edh = 4.90911030083538 | epot = -206.646814626192 | etot = -159.156061098821
+384400  ekin = 21.0686039030757 |  erot = 22.1562777949225 | edyn = 43.2248816979982 | ebond = 9.04465662492734 | eexcv = 0 | estk = -138.334528199789 | ehbond = -54.8762688024282 | exstk = -24.5020386459758 | ecoaxstk = 0 | edh = 4.82496400734845 | epot = -203.843215015917 | etot = -160.618333317919
+384500  ekin = 24.0216229633008 |  erot = 21.689409663432 | edyn = 45.7110326267328 | ebond = 7.40826664902277 | eexcv = 0 | estk = -137.942728704585 | ehbond = -61.77334678907 | exstk = -23.8557307490682 | ecoaxstk = 0 | edh = 4.79268319605579 | epot = -211.370856397644 | etot = -165.659823770912
+384600  ekin = 24.3741560079794 |  erot = 21.2317535563822 | edyn = 45.6059095643616 | ebond = 6.0867465190452 | eexcv = 0 | estk = -135.992689547068 | ehbond = -58.2208733464102 | exstk = -24.6911709352316 | ecoaxstk = 0 | edh = 4.80361902361791 | epot = -208.014368286047 | etot = -162.408458721685
+384700  ekin = 20.6125910956731 |  erot = 23.4151116723467 | edyn = 44.0277027680198 | ebond = 7.33258077870649 | eexcv = 0 | estk = -134.733108858535 | ehbond = -56.6859364168663 | exstk = -25.1998375101878 | ecoaxstk = 0 | edh = 4.81344708301095 | epot = -204.472854923872 | etot = -160.445152155852
+384800  ekin = 18.837570526807 |  erot = 22.7755373568278 | edyn = 41.6131078836348 | ebond = 6.73154698346237 | eexcv = 0 | estk = -135.581000212556 | ehbond = -56.20026821738 | exstk = -25.1706731453799 | ecoaxstk = 0 | edh = 4.76996753000549 | epot = -205.450427061848 | etot = -163.837319178213
+384900  ekin = 20.7735823372405 |  erot = 20.9197530704945 | edyn = 41.6933354077349 | ebond = 7.09856232139104 | eexcv = 0 | estk = -137.311759237083 | ehbond = -58.4032270482279 | exstk = -23.5858768919104 | ecoaxstk = 0 | edh = 4.81288850275268 | epot = -207.389412353078 | etot = -165.696076945343
+385000  ekin = 20.8051128642434 |  erot = 21.8809740626495 | edyn = 42.6860869268929 | ebond = 6.2342622680131 | eexcv = 0 | estk = -133.958492448233 | ehbond = -57.5217383479712 | exstk = -25.9254322024943 | ecoaxstk = 0 | edh = 4.7109605444936 | epot = -206.460440186192 | etot = -163.774353259299
+385100  ekin = 19.9226696182781 |  erot = 23.4304030635722 | edyn = 43.3530726818503 | ebond = 6.35160412628895 | eexcv = 0 | estk = -135.224737821358 | ehbond = -59.2556586592495 | exstk = -26.1232922163805 | ecoaxstk = 0 | edh = 4.69442178694297 | epot = -209.557662783756 | etot = -166.204590101906
+385200  ekin = 21.4040327008669 |  erot = 22.895649191606 | edyn = 44.2996818924729 | ebond = 6.01499503489254 | eexcv = 0 | estk = -138.644742461619 | ehbond = -58.2884835518006 | exstk = -24.9155925875793 | ecoaxstk = 0 | edh = 4.71220431971379 | epot = -211.121619246393 | etot = -166.82193735392
+385300  ekin = 22.9970806622778 |  erot = 20.7785570176909 | edyn = 43.7756376799687 | ebond = 5.48987779528179 | eexcv = 0 | estk = -137.116199069113 | ehbond = -57.1883915432245 | exstk = -25.4397370180677 | ecoaxstk = 0 | edh = 4.69043381683327 | epot = -209.56401601829 | etot = -165.788378338321
+385400  ekin = 22.6409548829863 |  erot = 20.385037310488 | edyn = 43.0259921934742 | ebond = 7.32083578711286 | eexcv = 0 | estk = -135.17051809299 | ehbond = -57.5993830588728 | exstk = -24.7004519467521 | ecoaxstk = 0 | edh = 4.78613508478934 | epot = -205.363382226713 | etot = -162.337390033238
+385500  ekin = 20.8361771982736 |  erot = 22.2721988452873 | edyn = 43.1083760435609 | ebond = 7.49026988749455 | eexcv = 0 | estk = -134.957897624087 | ehbond = -57.5422335798705 | exstk = -23.7047165113065 | ecoaxstk = 0 | edh = 4.83041585119991 | epot = -203.884161976569 | etot = -160.775785933008
+385600  ekin = 23.516335485909 |  erot = 21.7696054330132 | edyn = 45.2859409189222 | ebond = 6.68572565600849 | eexcv = 0 | estk = -139.049646272775 | ehbond = -53.2671595040788 | exstk = -25.062288711698 | ecoaxstk = 0 | edh = 4.89364613010748 | epot = -205.799722702436 | etot = -160.513781783514
+385700  ekin = 22.4600301056929 |  erot = 21.376900010054 | edyn = 43.8369301157468 | ebond = 6.88538906034458 | eexcv = 0 | estk = -136.156231294923 | ehbond = -58.9008698168356 | exstk = -23.2372910503321 | ecoaxstk = 0 | edh = 4.92935076907278 | epot = -206.479652332673 | etot = -162.642722216927
+385800  ekin = 24.8531513166199 |  erot = 22.7064340177344 | edyn = 47.5595853343543 | ebond = 6.8935370684071 | eexcv = 0 | estk = -141.38492321216 | ehbond = -55.1459722699839 | exstk = -22.8206925361092 | ecoaxstk = 0 | edh = 5.0009920352231 | epot = -207.457058914623 | etot = -159.897473580268
+385900  ekin = 20.8653223184761 |  erot = 23.1496160133925 | edyn = 44.0149383318686 | ebond = 6.39484534321013 | eexcv = 0 | estk = -138.111838412888 | ehbond = -54.5704686783577 | exstk = -23.0596519697659 | ecoaxstk = 0 | edh = 4.97783851380614 | epot = -204.369275203996 | etot = -160.354336872127
+386000  ekin = 22.4647809264484 |  erot = 24.0843650240725 | edyn = 46.5491459505209 | ebond = 6.1267116998121 | eexcv = 0 | estk = -137.40567206241 | ehbond = -57.8102811454454 | exstk = -23.4666067460218 | ecoaxstk = 0 | edh = 5.03219581458874 | epot = -207.523652439476 | etot = -160.974506488955
+386100  ekin = 23.3615839457048 |  erot = 21.3382954885158 | edyn = 44.6998794342205 | ebond = 7.13395257408079 | eexcv = 0 | estk = -138.112993004076 | ehbond = -54.3465578457216 | exstk = -25.5030708083529 | ecoaxstk = 0 | edh = 5.01932494723382 | epot = -205.809344136836 | etot = -161.109464702615
+386200  ekin = 23.4360262089263 |  erot = 20.9178313132883 | edyn = 44.3538575222146 | ebond = 7.106792886105 | eexcv = 0 | estk = -137.861761063935 | ehbond = -54.2799134084667 | exstk = -24.8133396494427 | ecoaxstk = 0 | edh = 4.98060245399171 | epot = -204.867618781747 | etot = -160.513761259533
+386300  ekin = 20.7495814748159 |  erot = 22.0575355707944 | edyn = 42.8071170456103 | ebond = 7.33865681551011 | eexcv = 0 | estk = -139.700810893347 | ehbond = -56.1152482252199 | exstk = -22.0820579243378 | ecoaxstk = 0 | edh = 4.99111935721372 | epot = -205.568340870181 | etot = -162.76122382457
+386400  ekin = 22.2021022275257 |  erot = 22.0326920615353 | edyn = 44.2347942890611 | ebond = 5.85814752848268 | eexcv = 0 | estk = -139.281412490279 | ehbond = -55.4986685065009 | exstk = -24.7980737537445 | ecoaxstk = 0 | edh = 4.9447699080763 | epot = -208.775237313965 | etot = -164.540443024904
+386500  ekin = 24.7347404763094 |  erot = 19.3162156483185 | edyn = 44.050956124628 | ebond = 7.53528530494854 | eexcv = 0 | estk = -136.695656300614 | ehbond = -52.0916649040966 | exstk = -24.9813325373977 | ecoaxstk = 0 | edh = 4.91810482417509 | epot = -201.315263612985 | etot = -157.264307488357
+386600  ekin = 22.7002709065578 |  erot = 21.7442871902414 | edyn = 44.4445580967992 | ebond = 6.71999454859621 | eexcv = 0 | estk = -136.914124459117 | ehbond = -53.3180701227112 | exstk = -25.1148280700524 | ecoaxstk = 0 | edh = 4.85712014812003 | epot = -203.769907955164 | etot = -159.325349858365
+386700  ekin = 22.0231303819046 |  erot = 22.9529513420828 | edyn = 44.9760817239874 | ebond = 6.55911372815259 | eexcv = 0 | estk = -137.217637200764 | ehbond = -56.9395240592773 | exstk = -25.7379097755299 | ecoaxstk = 0 | edh = 4.8934952849279 | epot = -208.44246202249 | etot = -163.466380298503
+386800  ekin = 23.4707612859254 |  erot = 23.3812960776001 | edyn = 46.8520573635255 | ebond = 5.83097934660242 | eexcv = 0 | estk = -138.683569084263 | ehbond = -55.8249433177766 | exstk = -23.4580783088092 | ecoaxstk = 0 | edh = 4.87284744989471 | epot = -207.262763914352 | etot = -160.410706550826
+386900  ekin = 21.0348371170254 |  erot = 23.6593112774736 | edyn = 44.694148394499 | ebond = 6.74597782238505 | eexcv = 0 | estk = -138.308127680636 | ehbond = -59.9932282514641 | exstk = -23.686668221032 | ecoaxstk = 0 | edh = 4.83895166870739 | epot = -210.40309466204 | etot = -165.708946267541
+387000  ekin = 21.5348099273486 |  erot = 19.8006511329003 | edyn = 41.335461060249 | ebond = 7.57367110358609 | eexcv = 0 | estk = -137.433159509297 | ehbond = -59.3477857974559 | exstk = -23.5980275505124 | ecoaxstk = 0 | edh = 4.7775299653986 | epot = -208.02777178828 | etot = -166.692310728031
+387100  ekin = 21.1834993190581 |  erot = 21.8915537182906 | edyn = 43.0750530373487 | ebond = 6.01256735027368 | eexcv = 0 | estk = -139.69346958286 | ehbond = -55.36884689447 | exstk = -24.3167538432847 | ecoaxstk = 0 | edh = 4.79810612966825 | epot = -208.568396840672 | etot = -165.493343803324
+387200  ekin = 20.5836980637344 |  erot = 24.3195391663347 | edyn = 44.9032372300692 | ebond = 7.22845206350505 | eexcv = 0 | estk = -139.057989384922 | ehbond = -57.886222406266 | exstk = -23.6671170606339 | ecoaxstk = 0 | edh = 4.82258042694069 | epot = -208.560296361376 | etot = -163.657059131307
+387300  ekin = 23.3464659259187 |  erot = 22.5544371735419 | edyn = 45.9009030994606 | ebond = 7.68049887081736 | eexcv = 0 | estk = -135.943387260709 | ehbond = -57.9886529615289 | exstk = -24.8233664428948 | ecoaxstk = 0 | edh = 4.78317735578854 | epot = -206.291730438527 | etot = -160.390827339066
+387400  ekin = 23.1397027254342 |  erot = 22.147132297419 | edyn = 45.2868350228532 | ebond = 6.74853011226903 | eexcv = 0 | estk = -134.933505217392 | ehbond = -53.5383735750851 | exstk = -25.0271343843127 | ecoaxstk = 0 | edh = 4.84219678211708 | epot = -201.908286282404 | etot = -156.621451259551
+387500  ekin = 21.9973743659339 |  erot = 21.1988958618188 | edyn = 43.1962702277527 | ebond = 6.33315867112457 | eexcv = 0 | estk = -137.518042722526 | ehbond = -57.8556646942592 | exstk = -24.3421256840871 | ecoaxstk = 0 | edh = 4.76241399427754 | epot = -208.62026043547 | etot = -165.423990207717
+387600  ekin = 23.7980802045915 |  erot = 23.4008374766652 | edyn = 47.1989176812567 | ebond = 6.24241711502983 | eexcv = 0 | estk = -138.400744047772 | ehbond = -53.9115788033903 | exstk = -25.1568740410725 | ecoaxstk = 0 | edh = 4.71893936553111 | epot = -206.507840411674 | etot = -159.308922730417
+387700  ekin = 22.1536863400507 |  erot = 22.1530873469679 | edyn = 44.3067736870186 | ebond = 6.72732410641454 | eexcv = 0 | estk = -135.574263808675 | ehbond = -57.0754261667853 | exstk = -24.2445134598889 | ecoaxstk = 0 | edh = 4.7231672624733 | epot = -205.443712066462 | etot = -161.136938379443
+387800  ekin = 23.6713053342697 |  erot = 22.1437694997158 | edyn = 45.8150748339855 | ebond = 6.35229473267907 | eexcv = 0 | estk = -136.341632088587 | ehbond = -55.5202433622933 | exstk = -24.7423514445777 | ecoaxstk = 0 | edh = 4.6842582252754 | epot = -205.567673937504 | etot = -159.752599103518
+387900  ekin = 20.2120766386682 |  erot = 19.8586166395961 | edyn = 40.0706932782643 | ebond = 6.1894643881566 | eexcv = 0 | estk = -134.587509171573 | ehbond = -57.8026990347064 | exstk = -25.2134684539657 | ecoaxstk = 0 | edh = 4.70595513841613 | epot = -206.708257133673 | etot = -166.637563855408
+388000  ekin = 19.8028402193546 |  erot = 21.7585152911439 | edyn = 41.5613555104986 | ebond = 7.78025589401184 | eexcv = 0 | estk = -137.599966634517 | ehbond = -52.4812446773568 | exstk = -25.1725244368029 | ecoaxstk = 0 | edh = 4.71001109128366 | epot = -202.763468763381 | etot = -161.202113252883
+388100  ekin = 23.2243402642023 |  erot = 20.6513862135537 | edyn = 43.875726477756 | ebond = 7.00114343347999 | eexcv = 0 | estk = -138.490328185708 | ehbond = -55.5451140530939 | exstk = -24.0869819047273 | ecoaxstk = 0 | edh = 4.79560076992506 | epot = -206.325679940124 | etot = -162.449953462368
+388200  ekin = 22.4906835433862 |  erot = 21.421949875016 | edyn = 43.9126334184022 | ebond = 7.21431017330162 | eexcv = 0 | estk = -138.489727382359 | ehbond = -55.186446222641 | exstk = -23.9490908697998 | ecoaxstk = 0 | edh = 4.77841105272051 | epot = -205.632543248778 | etot = -161.719909830375
+388300  ekin = 22.3251950263354 |  erot = 21.5718819716618 | edyn = 43.8970769979972 | ebond = 7.3316162100483 | eexcv = 0 | estk = -137.339843124474 | ehbond = -59.0701636720484 | exstk = -26.0052495385729 | ecoaxstk = 0 | edh = 4.71725332347143 | epot = -210.366386801575 | etot = -166.469309803578
+388400  ekin = 23.256023689335 |  erot = 24.2264002827564 | edyn = 47.4824239720914 | ebond = 6.34128757450637 | eexcv = 0 | estk = -136.991333749454 | ehbond = -58.7288546102315 | exstk = -24.6840442867063 | ecoaxstk = 0 | edh = 4.68067731855112 | epot = -209.382267753334 | etot = -161.899843781242
+388500  ekin = 19.6462021304406 |  erot = 23.5733097784444 | edyn = 43.219511908885 | ebond = 7.09742934152017 | eexcv = 0 | estk = -136.639154500301 | ehbond = -57.0324717213827 | exstk = -25.1008517258846 | ecoaxstk = 0 | edh = 4.68931515923585 | epot = -206.985733446813 | etot = -163.766221537928
+388600  ekin = 21.7351967616939 |  erot = 21.5907032679776 | edyn = 43.3259000296714 | ebond = 6.27842186933637 | eexcv = 0 | estk = -135.324103040994 | ehbond = -58.1888331111537 | exstk = -25.4576950252016 | ecoaxstk = 0 | edh = 4.6808399448046 | epot = -208.011369363208 | etot = -164.685469333537
+388700  ekin = 22.5059555481428 |  erot = 21.6067571874811 | edyn = 44.112712735624 | ebond = 5.85134783993271 | eexcv = 0 | estk = -138.125695336106 | ehbond = -60.1225067113312 | exstk = -24.9245469683628 | ecoaxstk = 0 | edh = 4.71118932693697 | epot = -212.610211848931 | etot = -168.497499113307
+388800  ekin = 22.8580929592243 |  erot = 20.2306329614481 | edyn = 43.0887259206724 | ebond = 5.89484421658937 | eexcv = 0 | estk = -139.62498829005 | ehbond = -58.0316150353611 | exstk = -25.4449404982929 | ecoaxstk = 0 | edh = 4.67502588629534 | epot = -212.531673720819 | etot = -169.442947800147
+388900  ekin = 21.3587870287862 |  erot = 22.602526674747 | edyn = 43.9613137035332 | ebond = 5.05430499945145 | eexcv = 0 | estk = -139.673170107606 | ehbond = -55.7331269463433 | exstk = -25.4621108917397 | ecoaxstk = 0 | edh = 4.72980480118088 | epot = -211.084298145057 | etot = -167.122984441524
+389000  ekin = 21.0675383046326 |  erot = 21.0946376232849 | edyn = 42.1621759279175 | ebond = 6.20060139972688 | eexcv = 0 | estk = -135.937717785083 | ehbond = -61.1585183262007 | exstk = -25.3832729214074 | ecoaxstk = 0 | edh = 4.73759833048856 | epot = -211.541309302476 | etot = -169.379133374559
+389100  ekin = 23.2882672373377 |  erot = 20.6257797881263 | edyn = 43.914047025464 | ebond = 5.8646041004267 | eexcv = 0 | estk = -135.072930357806 | ehbond = -58.6269238091302 | exstk = -25.0753125903848 | ecoaxstk = 0 | edh = 4.76286092643401 | epot = -208.147701730461 | etot = -164.233654704997
+389200  ekin = 22.8551404479369 |  erot = 21.7105497680237 | edyn = 44.5656902159606 | ebond = 7.36878193491334 | eexcv = 0 | estk = -135.783900731684 | ehbond = -56.0306133714529 | exstk = -24.96537156602 | ecoaxstk = 0 | edh = 4.69439435966023 | epot = -204.716709374583 | etot = -160.151019158623
+389300  ekin = 21.6264116919723 |  erot = 21.9505734881333 | edyn = 43.5769851801056 | ebond = 5.87115284112853 | eexcv = 0 | estk = -138.405697678958 | ehbond = -54.9136260564504 | exstk = -23.8302548976911 | ecoaxstk = 0 | edh = 4.80679131784725 | epot = -206.471634474123 | etot = -162.894649294018
+389400  ekin = 23.0757494751998 |  erot = 20.4475996865791 | edyn = 43.5233491617789 | ebond = 7.3856177133861 | eexcv = 0 | estk = -137.096429638668 | ehbond = -56.7789890459588 | exstk = -25.3255911231847 | ecoaxstk = 0 | edh = 4.76433186373363 | epot = -207.051060230692 | etot = -163.527711068913
+389500  ekin = 23.4059868922671 |  erot = 22.0409324278771 | edyn = 45.4469193201442 | ebond = 6.19560389395232 | eexcv = 0 | estk = -138.148231918702 | ehbond = -57.418970171632 | exstk = -25.577166706527 | ecoaxstk = 0 | edh = 4.84669292409495 | epot = -210.102071978814 | etot = -164.65515265867
+389600  ekin = 21.2219146912582 |  erot = 21.3930376945826 | edyn = 42.6149523858408 | ebond = 7.22922856786882 | eexcv = 0 | estk = -137.520159765589 | ehbond = -57.4322493874072 | exstk = -24.5557672690667 | ecoaxstk = 0 | edh = 4.91958091513846 | epot = -207.359366939056 | etot = -164.744414553215
+389700  ekin = 21.747340498633 |  erot = 22.3620366021347 | edyn = 44.1093771007676 | ebond = 6.90080470371348 | eexcv = 0 | estk = -138.417823122084 | ehbond = -58.4809894369563 | exstk = -24.1060049342327 | ecoaxstk = 0 | edh = 4.94515700021562 | epot = -209.158855789344 | etot = -165.049478688577
+389800  ekin = 19.1257780397963 |  erot = 22.0519458324146 | edyn = 41.1777238722108 | ebond = 9.08946624043599 | eexcv = 0 | estk = -141.89699394648 | ehbond = -56.5772086231632 | exstk = -22.9028000747671 | ecoaxstk = 0 | edh = 4.90320191959334 | epot = -207.384334484381 | etot = -166.20661061217
+389900  ekin = 23.6257871877444 |  erot = 22.4450997784699 | edyn = 46.0708869662144 | ebond = 5.87516882157315 | eexcv = 0 | estk = -136.322191637414 | ehbond = -56.6827125953634 | exstk = -23.6989695692624 | ecoaxstk = 0 | edh = 4.8028501394165 | epot = -206.02585484105 | etot = -159.954967874836
+390000  ekin = 24.3874370099888 |  erot = 21.5053568581074 | edyn = 45.8927938680962 | ebond = 7.26734076255668 | eexcv = 0 | estk = -135.817614135843 | ehbond = -56.9122707470689 | exstk = -25.0609595713772 | ecoaxstk = 0 | edh = 4.85299326549605 | epot = -205.670510426236 | etot = -159.77771655814
+390100  ekin = 24.9767649735708 |  erot = 24.0937835010762 | edyn = 49.070548474647 | ebond = 5.40218262491466 | eexcv = 0 | estk = -137.069888209739 | ehbond = -58.0623100835843 | exstk = -23.9942260470872 | ecoaxstk = 0 | edh = 4.88611078593939 | epot = -208.838130929557 | etot = -159.76758245491
+390200  ekin = 23.9996522231665 |  erot = 22.7532791194314 | edyn = 46.7529313425979 | ebond = 6.58192266687628 | eexcv = 0.00187818455677855 | estk = -135.314218841162 | ehbond = -59.786627045669 | exstk = -25.9182559262042 | ecoaxstk = 0 | edh = 4.81149384571452 | epot = -209.623807115888 | etot = -162.87087577329
+390300  ekin = 21.841634889663 |  erot = 20.2524669545982 | edyn = 42.0941018442613 | ebond = 7.15224903133036 | eexcv = 0 | estk = -137.102327635662 | ehbond = -55.1682003461493 | exstk = -24.1320159163781 | ecoaxstk = 0 | edh = 4.90251653351794 | epot = -204.347778333341 | etot = -162.25367648908
+390400  ekin = 22.5981030300225 |  erot = 24.147524883154 | edyn = 46.7456279131766 | ebond = 5.7283592973565 | eexcv = 0 | estk = -134.900433544072 | ehbond = -55.8486095529372 | exstk = -23.9299862279457 | ecoaxstk = 0 | edh = 4.85799525746989 | epot = -204.092674770128 | etot = -157.347046856952
+390500  ekin = 22.9755739717706 |  erot = 22.3438860895747 | edyn = 45.3194600613453 | ebond = 8.80453006380987 | eexcv = 0 | estk = -138.697714015935 | ehbond = -55.0599139580174 | exstk = -25.5080002475325 | ecoaxstk = 0 | edh = 4.79723634382975 | epot = -205.663861813845 | etot = -160.3444017525
+390600  ekin = 20.119433947455 |  erot = 26.5950794653251 | edyn = 46.7145134127801 | ebond = 7.19149680927328 | eexcv = 0 | estk = -139.021109259106 | ehbond = -57.9980364807207 | exstk = -24.2887314039422 | ecoaxstk = 0 | edh = 4.8676773658626 | epot = -209.248702968633 | etot = -162.534189555853
+390700  ekin = 18.8796749416876 |  erot = 23.2698904935175 | edyn = 42.1495654352052 | ebond = 7.33578084955854 | eexcv = 0 | estk = -136.949656865895 | ehbond = -58.5550838548148 | exstk = -24.3157146360227 | ecoaxstk = 0 | edh = 4.89084936388657 | epot = -207.593825143288 | etot = -165.444259708083
+390800  ekin = 20.9200635054192 |  erot = 22.2273641844128 | edyn = 43.147427689832 | ebond = 5.21710195519236 | eexcv = 0 | estk = -139.723925638212 | ehbond = -58.6093837512058 | exstk = -25.6659826932397 | ecoaxstk = 0 | edh = 4.92334996743076 | epot = -213.858840160034 | etot = -170.711412470202
+390900  ekin = 21.9505667308984 |  erot = 23.0501037360011 | edyn = 45.0006704668995 | ebond = 6.83025061861823 | eexcv = 0 | estk = -140.495903180427 | ehbond = -56.962138222102 | exstk = -22.0701561208744 | ecoaxstk = 0 | edh = 4.95240062820186 | epot = -207.745546276583 | etot = -162.744875809684
+391000  ekin = 21.5221929954669 |  erot = 21.6435982269847 | edyn = 43.1657912224516 | ebond = 7.50766765116089 | eexcv = 0 | estk = -138.535997267647 | ehbond = -53.2646110126554 | exstk = -24.5611741447078 | ecoaxstk = 0 | edh = 5.02301235057581 | epot = -203.831102423273 | etot = -160.665311200822
+391100  ekin = 21.3291733936551 |  erot = 22.8008362374414 | edyn = 44.1300096310964 | ebond = 6.61299141367563 | eexcv = 0 | estk = -140.674014239823 | ehbond = -56.4116881758982 | exstk = -22.6719854190391 | ecoaxstk = 0 | edh = 4.98037259919774 | epot = -208.164323821887 | etot = -164.03431419079
+391200  ekin = 22.1076600637328 |  erot = 20.8296927061109 | edyn = 42.9373527698436 | ebond = 8.15497957027134 | eexcv = 0 | estk = -137.303840654773 | ehbond = -53.9200180693035 | exstk = -26.2994662673677 | ecoaxstk = 0 | edh = 4.96502693926489 | epot = -204.403318481908 | etot = -161.465965712064
+391300  ekin = 22.8513524634037 |  erot = 24.1064360560377 | edyn = 46.9577885194415 | ebond = 6.51163143990982 | eexcv = 0 | estk = -138.961655491296 | ehbond = -58.4933414368868 | exstk = -24.2810772902824 | ecoaxstk = 0 | edh = 4.87517990532243 | epot = -210.349262873233 | etot = -163.391474353791
+391400  ekin = 24.3268871542049 |  erot = 22.7169703305197 | edyn = 47.0438574847246 | ebond = 7.0292374821792 | eexcv = 0 | estk = -135.826644989837 | ehbond = -59.4094018144881 | exstk = -24.2543040263499 | ecoaxstk = 0 | edh = 4.87285705449575 | epot = -207.588256294 | etot = -160.544398809275
+391500  ekin = 22.5514087515519 |  erot = 21.8010943918304 | edyn = 44.3525031433824 | ebond = 6.99935279450116 | eexcv = 0 | estk = -139.009632180292 | ehbond = -54.5204152639734 | exstk = -25.2027367459237 | ecoaxstk = 0 | edh = 4.92327131366775 | epot = -206.81016008202 | etot = -162.457656938638
+391600  ekin = 21.3659989068993 |  erot = 22.4312288060006 | edyn = 43.7972277128999 | ebond = 6.75151315811968 | eexcv = 0 | estk = -137.13898361323 | ehbond = -55.0464946098113 | exstk = -24.0986548919386 | ecoaxstk = 0 | edh = 4.81592148703171 | epot = -204.716698469829 | etot = -160.919470756929
+391700  ekin = 20.3979403435164 |  erot = 25.0794108732248 | edyn = 45.4773512167412 | ebond = 6.36646836972457 | eexcv = 0 | estk = -135.899890441131 | ehbond = -55.2933769050688 | exstk = -24.3402581138923 | ecoaxstk = 0 | edh = 4.91005129456691 | epot = -204.257005795801 | etot = -158.77965457906
+391800  ekin = 22.6607071119547 |  erot = 20.9163530994838 | edyn = 43.5770602114385 | ebond = 7.72305193054615 | eexcv = 0 | estk = -135.616083309957 | ehbond = -58.5734829363016 | exstk = -23.5945211883944 | ecoaxstk = 0 | edh = 4.85126501252037 | epot = -205.209770491586 | etot = -161.632710280148
+391900  ekin = 22.8381239584814 |  erot = 20.6534132278674 | edyn = 43.4915371863489 | ebond = 7.1651969744677 | eexcv = 0 | estk = -139.008943287406 | ehbond = -59.1172654202591 | exstk = -24.8872604825346 | ecoaxstk = 0 | edh = 4.88631141995749 | epot = -210.961960795774 | etot = -167.470423609426
+392000  ekin = 23.2331412867424 |  erot = 22.3717933714513 | edyn = 45.6049346581937 | ebond = 6.32651137454562 | eexcv = 0 | estk = -139.43106514183 | ehbond = -57.314661432876 | exstk = -24.4451226151015 | ecoaxstk = 0 | edh = 4.90929858250393 | epot = -209.955039232758 | etot = -164.350104574564
+392100  ekin = 25.0775690029446 |  erot = 22.3118490020745 | edyn = 47.3894180050191 | ebond = 6.7069119949477 | eexcv = 0 | estk = -139.906568892302 | ehbond = -58.0296789458342 | exstk = -22.845551881406 | ecoaxstk = 0 | edh = 4.94938556169357 | epot = -209.125502162901 | etot = -161.736084157882
+392200  ekin = 21.0781695760752 |  erot = 24.6787728991349 | edyn = 45.7569424752101 | ebond = 5.85134927799039 | eexcv = 0 | estk = -140.072430932334 | ehbond = -58.1752572533608 | exstk = -22.735690528668 | ecoaxstk = 0 | edh = 4.93153387948558 | epot = -210.200495556887 | etot = -164.443553081677
+392300  ekin = 22.2815080756549 |  erot = 23.8694381767178 | edyn = 46.1509462523727 | ebond = 7.22307223962804 | eexcv = 0 | estk = -140.532329732269 | ehbond = -53.7873379101485 | exstk = -25.261146159274 | ecoaxstk = 0 | edh = 5.00214097392412 | epot = -207.355600588139 | etot = -161.204654335767
+392400  ekin = 20.2166552350582 |  erot = 23.788608990854 | edyn = 44.0052642259122 | ebond = 6.53474162015246 | eexcv = 0.118722194765447 | estk = -139.704787922944 | ehbond = -55.0391284459159 | exstk = -22.356310874048 | ecoaxstk = 0 | edh = 5.04788322920588 | epot = -205.398880198784 | etot = -161.393615972872
+392500  ekin = 23.3651787589811 |  erot = 24.7231065867716 | edyn = 48.0882853457528 | ebond = 5.82533681622305 | eexcv = 0 | estk = -138.251084437324 | ehbond = -56.066229994241 | exstk = -23.6636696878275 | ecoaxstk = 0 | edh = 4.90887683589694 | epot = -207.246770467272 | etot = -159.158485121519
+392600  ekin = 23.5899216640367 |  erot = 21.1540718285622 | edyn = 44.7439934925989 | ebond = 5.7674286332366 | eexcv = 0 | estk = -139.844163653663 | ehbond = -54.9236989925631 | exstk = -26.3781388763729 | ecoaxstk = 0 | edh = 4.92419036471143 | epot = -210.45438252465 | etot = -165.710389032052
+392700  ekin = 22.6747996224721 |  erot = 20.1986594610351 | edyn = 42.8734590835072 | ebond = 5.99720829876495 | eexcv = 0 | estk = -138.597794815093 | ehbond = -57.1952585140591 | exstk = -24.3449036428867 | ecoaxstk = 0 | edh = 4.92244061740393 | epot = -209.21830805587 | etot = -166.344848972363
+392800  ekin = 22.5379459894102 |  erot = 21.5769612004538 | edyn = 44.1149071898639 | ebond = 6.62983787658269 | eexcv = 0 | estk = -136.751607324136 | ehbond = -60.8451858376853 | exstk = -24.0062618215793 | ecoaxstk = 0 | edh = 4.96438317688632 | epot = -210.008833929932 | etot = -165.893926740068
+392900  ekin = 21.8259375743458 |  erot = 21.8671147506569 | edyn = 43.6930523250027 | ebond = 6.57453977078456 | eexcv = 0 | estk = -140.395215557152 | ehbond = -55.5914605629269 | exstk = -23.4105084612286 | ecoaxstk = 0 | edh = 4.971911268082 | epot = -207.850733542441 | etot = -164.157681217438
+393000  ekin = 25.5096830778361 |  erot = 21.3344962624196 | edyn = 46.8441793402557 | ebond = 6.28473531058635 | eexcv = 0 | estk = -141.129273226205 | ehbond = -55.0988273931307 | exstk = -24.090373903507 | ecoaxstk = 0 | edh = 4.98685663615404 | epot = -209.046882576102 | etot = -162.202703235846
+393100  ekin = 21.0029328648997 |  erot = 22.1741035463118 | edyn = 43.1770364112115 | ebond = 7.45826400569913 | eexcv = 0 | estk = -138.747066614756 | ehbond = -55.7546385765331 | exstk = -24.881543137133 | ecoaxstk = 0 | edh = 5.01564399980358 | epot = -206.909340322919 | etot = -163.732303911708
+393200  ekin = 22.2046202570471 |  erot = 22.4871912095745 | edyn = 44.6918114666215 | ebond = 7.77509589633346 | eexcv = 0 | estk = -140.403853489547 | ehbond = -54.3268035469337 | exstk = -23.6674835757359 | ecoaxstk = 0 | edh = 4.99911537111048 | epot = -205.623929344772 | etot = -160.932117878151
+393300  ekin = 21.3682358911913 |  erot = 22.7047852549641 | edyn = 44.0730211461554 | ebond = 7.70382139576292 | eexcv = 0 | estk = -141.827906320626 | ehbond = -57.98385465178 | exstk = -22.1989776065338 | ecoaxstk = 0 | edh = 4.98506804371823 | epot = -209.321849139458 | etot = -165.248827993303
+393400  ekin = 22.0134234959308 |  erot = 21.250574221978 | edyn = 43.2639977179088 | ebond = 6.9315896208014 | eexcv = 0 | estk = -141.234276495255 | ehbond = -53.2259011972796 | exstk = -23.5174112097443 | ecoaxstk = 0 | edh = 5.04853030170872 | epot = -205.997468979769 | etot = -162.73347126186
+393500  ekin = 20.8725844501522 |  erot = 23.712878304911 | edyn = 44.5854627550632 | ebond = 6.02774770144768 | eexcv = 0 | estk = -138.487271315557 | ehbond = -55.4536458214731 | exstk = -22.4122856064991 | ecoaxstk = 0 | edh = 5.09960030536505 | epot = -205.225854736716 | etot = -160.640391981653
+393600  ekin = 23.357021305084 |  erot = 24.5920941305335 | edyn = 47.9491154356174 | ebond = 7.66437525412159 | eexcv = 0 | estk = -138.868004241678 | ehbond = -56.2820179252418 | exstk = -23.2371691864139 | ecoaxstk = 0 | edh = 5.0481120183153 | epot = -205.674704080897 | etot = -157.725588645279
+393700  ekin = 24.4931483610292 |  erot = 23.2802130839985 | edyn = 47.7733614450277 | ebond = 5.53131362836435 | eexcv = 0 | estk = -140.96532296995 | ehbond = -52.6924471274184 | exstk = -23.9330606297118 | ecoaxstk = 0 | edh = 5.06528584484083 | epot = -206.994231253875 | etot = -159.220869808847
+393800  ekin = 20.9928904543028 |  erot = 23.8271638913999 | edyn = 44.8200543457027 | ebond = 7.83845383380418 | eexcv = 0.0284994589279116 | estk = -137.627943785542 | ehbond = -56.055757061812 | exstk = -23.8615671573517 | ecoaxstk = 0 | edh = 5.14080737070004 | epot = -204.537507341274 | etot = -159.717452995571
+393900  ekin = 24.1277473054265 |  erot = 22.3447454994805 | edyn = 46.472492804907 | ebond = 6.41245260325018 | eexcv = 0 | estk = -137.302039577644 | ehbond = -55.3474598655642 | exstk = -22.6563201764541 | ecoaxstk = 0 | edh = 5.17092327976746 | epot = -203.722443736645 | etot = -157.249950931738
+394000  ekin = 24.2498476959543 |  erot = 24.0704835097571 | edyn = 48.3203312057114 | ebond = 5.51652909754637 | eexcv = 0 | estk = -135.763112931724 | ehbond = -54.5468086631083 | exstk = -23.4546569686899 | ecoaxstk = 0 | edh = 5.13562298943084 | epot = -203.112426476545 | etot = -154.792095270834
+394100  ekin = 24.8928213041256 |  erot = 24.4958991083579 | edyn = 49.3887204124835 | ebond = 7.25134861248196 | eexcv = 0 | estk = -137.200989277484 | ehbond = -52.9179706120712 | exstk = -22.6260762452061 | ecoaxstk = 0 | edh = 5.15710480397273 | epot = -200.336582718306 | etot = -150.947862305823
+394200  ekin = 24.7785809161496 |  erot = 26.2876493209782 | edyn = 51.0662302371278 | ebond = 8.16293239085937 | eexcv = 0 | estk = -136.537918205883 | ehbond = -55.3173139734261 | exstk = -23.2417586870948 | ecoaxstk = 0 | edh = 5.15008064609958 | epot = -201.783977829445 | etot = -150.717747592317
+394300  ekin = 25.4657859424058 |  erot = 20.9031179408907 | edyn = 46.3689038832965 | ebond = 9.04521019390127 | eexcv = 0 | estk = -138.105890656047 | ehbond = -54.260782473941 | exstk = -23.5548505974374 | ecoaxstk = 0 | edh = 5.05689015379898 | epot = -201.819423379726 | etot = -155.450519496429
+394400  ekin = 23.8571180641857 |  erot = 23.7337845596707 | edyn = 47.5909026238564 | ebond = 6.28343154653465 | eexcv = 0 | estk = -138.131450791334 | ehbond = -53.8020240814672 | exstk = -23.7347033009398 | ecoaxstk = 0 | edh = 5.02822109430277 | epot = -204.356525532904 | etot = -156.765622909047
+394500  ekin = 23.4206083119029 |  erot = 19.489269723596 | edyn = 42.9098780354989 | ebond = 6.11273695517878 | eexcv = 0 | estk = -138.188141054283 | ehbond = -51.9927331548706 | exstk = -23.6228380334128 | ecoaxstk = 0 | edh = 5.03214243634628 | epot = -202.658832851042 | etot = -159.748954815543
+394600  ekin = 23.4590620309345 |  erot = 20.3853875950156 | edyn = 43.8444496259501 | ebond = 7.44985764164557 | eexcv = 0.120356571756295 | estk = -138.559461649222 | ehbond = -55.6205360771165 | exstk = -24.185849879573 | ecoaxstk = 0 | edh = 5.00559065561342 | epot = -205.790042736896 | etot = -161.945593110946
+394700  ekin = 22.8540611970572 |  erot = 22.0693889489117 | edyn = 44.9234501459689 | ebond = 5.36595552284807 | eexcv = 0 | estk = -136.902535581018 | ehbond = -55.2115372817427 | exstk = -23.4357965766038 | ecoaxstk = 0 | edh = 4.99510311268959 | epot = -205.188810803827 | etot = -160.265360657858
+394800  ekin = 23.4541056296819 |  erot = 21.5029779119819 | edyn = 44.9570835416638 | ebond = 6.28253735484695 | eexcv = 0 | estk = -139.304208216235 | ehbond = -55.6593443785067 | exstk = -24.9750412648042 | ecoaxstk = 0 | edh = 4.9589510157608 | epot = -208.697105488938 | etot = -163.740021947274
+394900  ekin = 24.3786981056024 |  erot = 24.1894587980067 | edyn = 48.5681569036091 | ebond = 7.8349013303718 | eexcv = 0 | estk = -139.852165256149 | ehbond = -59.2061921241548 | exstk = -22.2781791247041 | ecoaxstk = 0 | edh = 4.94174363461141 | epot = -208.559891540024 | etot = -159.991734636415
+395000  ekin = 23.6351341558464 |  erot = 23.2860078520117 | edyn = 46.921142007858 | ebond = 6.11061746207849 | eexcv = 0 | estk = -140.071272782547 | ehbond = -56.1768276390385 | exstk = -23.2227499336142 | ecoaxstk = 0 | edh = 4.87617507739589 | epot = -208.484057815726 | etot = -161.562915807868
+395100  ekin = 24.6778285482582 |  erot = 22.4797724430021 | edyn = 47.1576009912603 | ebond = 6.32501048529222 | eexcv = 0 | estk = -135.816841703312 | ehbond = -58.3700062651384 | exstk = -23.5772725967535 | ecoaxstk = 0 | edh = 4.86671148513397 | epot = -206.572398594777 | etot = -159.414797603517
+395200  ekin = 22.5126311900379 |  erot = 23.9360471952789 | edyn = 46.4486783853168 | ebond = 8.04247855455836 | eexcv = 0 | estk = -138.116780182159 | ehbond = -55.3618074957912 | exstk = -23.2472157623006 | ecoaxstk = 0 | edh = 4.90811261995422 | epot = -203.775212265738 | etot = -157.326533880421
+395300  ekin = 26.3431629179456 |  erot = 21.6470333541328 | edyn = 47.9901962720784 | ebond = 7.67281708365984 | eexcv = 0 | estk = -137.997608669506 | ehbond = -53.8036894467459 | exstk = -25.0935335310871 | ecoaxstk = 0 | edh = 4.80222956072053 | epot = -204.419785002958 | etot = -156.42958873088
+395400  ekin = 25.0168734522641 |  erot = 20.6604886516887 | edyn = 45.6773621039528 | ebond = 6.8359961761956 | eexcv = 0 | estk = -137.677356125492 | ehbond = -58.0860170823261 | exstk = -24.9555101349617 | ecoaxstk = 0 | edh = 4.76003479898074 | epot = -209.122852367604 | etot = -163.445490263651
+395500  ekin = 20.892160189916 |  erot = 20.6498078290368 | edyn = 41.5419680189528 | ebond = 6.40468815003858 | eexcv = 0 | estk = -138.438252571632 | ehbond = -51.0571740906285 | exstk = -23.3709967081153 | ecoaxstk = 0 | edh = 4.83565990001361 | epot = -201.626075320324 | etot = -160.084107301371
+395600  ekin = 24.4293344302626 |  erot = 20.9294073334596 | edyn = 45.3587417637222 | ebond = 5.68373371891854 | eexcv = 0 | estk = -135.432355654034 | ehbond = -52.6288094398169 | exstk = -24.944753868286 | ecoaxstk = 0 | edh = 4.7775599745538 | epot = -202.544625268664 | etot = -157.185883504942
+395700  ekin = 23.3001485066698 |  erot = 24.9677433500349 | edyn = 48.2678918567046 | ebond = 5.32164331571717 | eexcv = 0 | estk = -135.785308134071 | ehbond = -56.510795930935 | exstk = -24.7154783623157 | ecoaxstk = 0 | edh = 4.81447400807743 | epot = -206.875465103527 | etot = -158.607573246822
+395800  ekin = 22.5341176226089 |  erot = 21.3088908350176 | edyn = 43.8430084576265 | ebond = 7.03260494837198 | eexcv = 0 | estk = -137.317958199389 | ehbond = -55.4047256209141 | exstk = -23.7991667756042 | ecoaxstk = 0 | edh = 4.83184982450502 | epot = -204.65739582303 | etot = -160.814387365404
+395900  ekin = 22.0841870530156 |  erot = 23.7514761268044 | edyn = 45.83566317982 | ebond = 7.03573155244034 | eexcv = 0 | estk = -136.546150873928 | ehbond = -55.4210962935825 | exstk = -25.485573496714 | ecoaxstk = 0 | edh = 4.81420480953689 | epot = -205.602884302248 | etot = -159.767221122428
+396000  ekin = 20.7789161850816 |  erot = 24.7776988859097 | edyn = 45.5566150709912 | ebond = 7.38604286610406 | eexcv = 0.0391774219288001 | estk = -136.234393946078 | ehbond = -57.4247647448092 | exstk = -25.4170742997882 | ecoaxstk = 0 | edh = 4.85481609930643 | epot = -206.796196603336 | etot = -161.239581532345
+396100  ekin = 23.5347922788734 |  erot = 20.0452888366094 | edyn = 43.5800811154828 | ebond = 6.8813169231515 | eexcv = 0 | estk = -137.552220352355 | ehbond = -57.6668505952222 | exstk = -24.5906464797261 | ecoaxstk = 0 | edh = 4.83614767698115 | epot = -208.09225282717 | etot = -164.512171711688
+396200  ekin = 21.7629275762007 |  erot = 23.9756943181451 | edyn = 45.7386218943458 | ebond = 7.43025891968185 | eexcv = 0 | estk = -133.013060588614 | ehbond = -56.6700760002847 | exstk = -25.8804622253875 | ecoaxstk = 0 | edh = 4.85362403174461 | epot = -203.27971586286 | etot = -157.541093968514
+396300  ekin = 21.9086294281903 |  erot = 21.3636955635248 | edyn = 43.2723249917151 | ebond = 6.21251041813869 | eexcv = 0 | estk = -139.167706922163 | ehbond = -55.1186418695121 | exstk = -24.3874799529665 | ecoaxstk = 0 | edh = 4.97505546141401 | epot = -207.486262865089 | etot = -164.213937873374
+396400  ekin = 23.2042748741699 |  erot = 23.7733456721692 | edyn = 46.9776205463391 | ebond = 7.32489262965426 | eexcv = 0 | estk = -138.732737965063 | ehbond = -55.8832862506883 | exstk = -24.1894004498287 | ecoaxstk = 0 | edh = 4.93483874837899 | epot = -206.545693287547 | etot = -159.568072741208
+396500  ekin = 24.8874482763117 |  erot = 22.20227508104 | edyn = 47.0897233573517 | ebond = 5.80207434448381 | eexcv = 0 | estk = -135.997417993998 | ehbond = -56.7149402660569 | exstk = -26.067184948838 | ecoaxstk = 0 | edh = 4.85271510400161 | epot = -208.124753760408 | etot = -161.035030403056
+396600  ekin = 21.7392774952573 |  erot = 24.3745998891463 | edyn = 46.1138773844037 | ebond = 7.07218790179941 | eexcv = 0 | estk = -137.394329804719 | ehbond = -55.232721279965 | exstk = -25.6883323225976 | ecoaxstk = 0 | edh = 4.87815807100521 | epot = -206.365037434478 | etot = -160.251160050074
+396700  ekin = 21.3695620165761 |  erot = 20.5380577876948 | edyn = 41.907619804271 | ebond = 6.40740518363942 | eexcv = 0 | estk = -136.417959595589 | ehbond = -55.37022763087 | exstk = -24.4214780086078 | ecoaxstk = 0 | edh = 4.90423130197625 | epot = -204.898028749451 | etot = -162.99040894518
+396800  ekin = 21.78310001104 |  erot = 20.9186777236618 | edyn = 42.7017777347017 | ebond = 7.08395551545386 | eexcv = 0 | estk = -135.916731659923 | ehbond = -57.6294033994673 | exstk = -24.0367674390756 | ecoaxstk = 0 | edh = 4.87432501993978 | epot = -205.624621963073 | etot = -162.922844228371
+396900  ekin = 19.778996066058 |  erot = 22.328609970201 | edyn = 42.107606036259 | ebond = 6.0974827090637 | eexcv = 0 | estk = -132.630245664088 | ehbond = -56.42619136874 | exstk = -24.706498829435 | ecoaxstk = 0 | edh = 4.7280388185524 | epot = -202.937414334647 | etot = -160.829808298388
+397000  ekin = 22.6047065026481 |  erot = 22.3292756811082 | edyn = 44.9339821837563 | ebond = 6.16218084093412 | eexcv = 0 | estk = -138.085577135279 | ehbond = -57.214930495954 | exstk = -25.2417408784801 | ecoaxstk = 0 | edh = 4.78958430467402 | epot = -209.590483364105 | etot = -164.656501180348
+397100  ekin = 20.5423953368546 |  erot = 23.022243882048 | edyn = 43.5646392189025 | ebond = 6.30221568215534 | eexcv = 0 | estk = -133.789019190164 | ehbond = -58.2994040678225 | exstk = -26.9939915566859 | ecoaxstk = 0 | edh = 4.81170416152982 | epot = -207.968494970987 | etot = -164.403855752085
+397200  ekin = 21.5678878154662 |  erot = 24.4750136749362 | edyn = 46.0429014904024 | ebond = 5.86806946142791 | eexcv = 0 | estk = -136.749079982078 | ehbond = -56.7307370811989 | exstk = -24.7808441879939 | ecoaxstk = 0 | edh = 4.82087822173667 | epot = -207.571713568107 | etot = -161.528812077704
+397300  ekin = 23.649848404763 |  erot = 23.5835616437088 | edyn = 47.2334100484719 | ebond = 5.54081079290616 | eexcv = 0 | estk = -136.579747047247 | ehbond = -58.6769823443794 | exstk = -24.7384156380814 | ecoaxstk = 0 | edh = 4.86521223486851 | epot = -209.589122001933 | etot = -162.355711953461
+397400  ekin = 20.45807127893 |  erot = 22.6410196449869 | edyn = 43.0990909239168 | ebond = 7.52508875073409 | eexcv = 0 | estk = -134.021890622512 | ehbond = -55.7198445217871 | exstk = -25.7654900559723 | ecoaxstk = 0 | edh = 4.78486367923882 | epot = -203.197272770298 | etot = -160.098181846381
+397500  ekin = 22.4619221896384 |  erot = 23.9440068704647 | edyn = 46.4059290601031 | ebond = 7.55601814413048 | eexcv = 0 | estk = -133.949149823551 | ehbond = -57.9692018023915 | exstk = -26.0365957122485 | ecoaxstk = 0 | edh = 4.72279471292437 | epot = -205.676134481137 | etot = -159.270205421033
+397600  ekin = 24.2969744140579 |  erot = 22.5520417804854 | edyn = 46.8490161945433 | ebond = 6.70615057254965 | eexcv = 0 | estk = -134.300195329381 | ehbond = -56.8247867793806 | exstk = -25.1922522791734 | ecoaxstk = 0 | edh = 4.82358141399693 | epot = -204.787502401388 | etot = -157.938486206845
+397700  ekin = 22.4230488836618 |  erot = 21.2276842091299 | edyn = 43.6507330927917 | ebond = 8.15903604630522 | eexcv = 0 | estk = -133.908941618732 | ehbond = -61.7572379165123 | exstk = -24.6443814295804 | ecoaxstk = 0 | edh = 4.759549061927 | epot = -207.391975856592 | etot = -163.741242763801
+397800  ekin = 22.7609889689611 |  erot = 21.2908287754602 | edyn = 44.0518177444212 | ebond = 7.14707147767119 | eexcv = 0 | estk = -135.76543558706 | ehbond = -55.8737021275814 | exstk = -26.9053421651392 | ecoaxstk = 0 | edh = 4.74861576612779 | epot = -206.648792635982 | etot = -162.596974891561
+397900  ekin = 23.1674206134962 |  erot = 23.664860224944 | edyn = 46.8322808384402 | ebond = 6.45376406632483 | eexcv = 0 | estk = -136.279097466621 | ehbond = -58.5385370320515 | exstk = -25.2746645275147 | ecoaxstk = 0 | edh = 4.79922135079628 | epot = -208.839313609066 | etot = -162.007032770626
+398000  ekin = 23.0400128086898 |  erot = 21.3942304905115 | edyn = 44.4342432992012 | ebond = 4.88151907339461 | eexcv = 0 | estk = -134.047632723483 | ehbond = -57.7709587560879 | exstk = -24.5423273976906 | ecoaxstk = 0 | edh = 4.85435827544566 | epot = -206.625041528421 | etot = -162.190798229219
+398100  ekin = 22.0531710960302 |  erot = 24.2518125036598 | edyn = 46.3049835996899 | ebond = 6.89407296433044 | eexcv = 0 | estk = -136.058205771314 | ehbond = -58.9137609571583 | exstk = -24.8464741919549 | ecoaxstk = 0 | edh = 4.85050826681473 | epot = -208.073859689282 | etot = -161.768876089592
+398200  ekin = 19.3804845378997 |  erot = 24.098930855588 | edyn = 43.4794153934877 | ebond = 6.33299823959323 | eexcv = 0 | estk = -136.911417406512 | ehbond = -55.7428523935886 | exstk = -24.8453440695412 | ecoaxstk = 0 | edh = 4.93487768744466 | epot = -206.231737942604 | etot = -162.752322549117
+398300  ekin = 23.2119848329078 |  erot = 20.3900946939322 | edyn = 43.6020795268399 | ebond = 6.23963026560253 | eexcv = 0 | estk = -138.172782053994 | ehbond = -57.2711895850157 | exstk = -24.8056379767219 | ecoaxstk = 0 | edh = 4.88398543785073 | epot = -209.125993912278 | etot = -165.523914385438
+398400  ekin = 23.2461972490098 |  erot = 22.5925886212591 | edyn = 45.8387858702689 | ebond = 7.61656842727913 | eexcv = 0 | estk = -135.708000953058 | ehbond = -60.3060364142131 | exstk = -24.2496500986614 | ecoaxstk = 0 | edh = 4.88074856437693 | epot = -207.766370474277 | etot = -161.927584604008
+398500  ekin = 21.607381528837 |  erot = 21.8649364069453 | edyn = 43.4723179357823 | ebond = 7.10238453697559 | eexcv = 0 | estk = -138.288545975413 | ehbond = -53.870643928149 | exstk = -23.5961075163884 | ecoaxstk = 0 | edh = 4.89965773180235 | epot = -203.753255151173 | etot = -160.280937215391
+398600  ekin = 21.8952441983695 |  erot = 22.589308240218 | edyn = 44.4845524385874 | ebond = 7.75382593797749 | eexcv = 0 | estk = -136.709182110046 | ehbond = -55.0787736626931 | exstk = -23.2736078136155 | ecoaxstk = 0 | edh = 4.92097960773184 | epot = -202.386758040645 | etot = -157.902205602057
+398700  ekin = 23.0695364054565 |  erot = 24.0575515573258 | edyn = 47.1270879627823 | ebond = 7.12116519598966 | eexcv = 0 | estk = -140.314156578442 | ehbond = -57.6387766400496 | exstk = -24.0582981734619 | ecoaxstk = 0 | edh = 4.97793788677255 | epot = -209.912128309192 | etot = -162.785040346409
+398800  ekin = 21.7843922566468 |  erot = 22.0434823348082 | edyn = 43.8278745914549 | ebond = 6.78227600903697 | eexcv = 0 | estk = -138.782506879525 | ehbond = -58.2009047531958 | exstk = -23.7662103799251 | ecoaxstk = 0 | edh = 4.98977800715803 | epot = -208.977567996451 | etot = -165.149693404996
+398900  ekin = 19.4160955077034 |  erot = 21.2424771169052 | edyn = 40.6585726246086 | ebond = 8.3233359675331 | eexcv = 0 | estk = -138.995560255323 | ehbond = -59.8561573604484 | exstk = -24.1571700643901 | ecoaxstk = 0 | edh = 4.89216448958331 | epot = -209.793387223046 | etot = -169.134814598437
+399000  ekin = 19.6271581170215 |  erot = 22.6545922846289 | edyn = 42.2817504016504 | ebond = 6.47860561667768 | eexcv = 0 | estk = -143.024032755527 | ehbond = -57.2859740189587 | exstk = -23.400320692743 | ecoaxstk = 0 | edh = 4.86711773573645 | epot = -212.364604114814 | etot = -170.082853713164
+399100  ekin = 18.8880453753191 |  erot = 19.8272379460219 | edyn = 38.715283321341 | ebond = 6.44494453426977 | eexcv = 0 | estk = -139.77843666519 | ehbond = -57.2439311727237 | exstk = -24.1517456118286 | ecoaxstk = 0 | edh = 4.83903850052218 | epot = -209.89013041495 | etot = -171.174847093609
+399200  ekin = 20.9829636928525 |  erot = 22.0029247521598 | edyn = 42.9858884450124 | ebond = 6.99722416893328 | eexcv = 0 | estk = -139.559234644395 | ehbond = -54.1854968600884 | exstk = -24.2300587386349 | ecoaxstk = 0 | edh = 4.82467023315016 | epot = -206.152895841035 | etot = -163.167007396022
+399300  ekin = 22.3464150179069 |  erot = 21.5019493182732 | edyn = 43.8483643361801 | ebond = 6.65143939803885 | eexcv = 0 | estk = -141.482498043497 | ehbond = -55.9702389627626 | exstk = -24.1925363212264 | ecoaxstk = 0 | edh = 4.87723947295903 | epot = -210.116594456488 | etot = -166.268230120308
+399400  ekin = 22.2340325750833 |  erot = 23.3733454641498 | edyn = 45.607378039233 | ebond = 5.71020527188741 | eexcv = 0 | estk = -140.091749667051 | ehbond = -55.5647632946468 | exstk = -25.5697827003019 | ecoaxstk = 0 | edh = 4.82642608938368 | epot = -210.689664300729 | etot = -165.082286261496
+399500  ekin = 19.9845843604524 |  erot = 24.3110559125802 | edyn = 44.2956402730326 | ebond = 7.30596615087765 | eexcv = 0 | estk = -139.209528929957 | ehbond = -56.3550087616424 | exstk = -22.5175947366435 | ecoaxstk = 0 | edh = 4.89295954259002 | epot = -205.883206734775 | etot = -161.587566461743
+399600  ekin = 20.1288794389701 |  erot = 23.4447009367676 | edyn = 43.5735803757377 | ebond = 6.62469406695708 | eexcv = 0 | estk = -139.338572163581 | ehbond = -53.1298183584471 | exstk = -25.6157757023167 | ecoaxstk = 0 | edh = 4.87612355708365 | epot = -206.583348600304 | etot = -163.009768224566
+399700  ekin = 19.4809805623132 |  erot = 21.2648004856623 | edyn = 40.7457810479756 | ebond = 6.59548685622203 | eexcv = 0 | estk = -138.949689793255 | ehbond = -54.735628483198 | exstk = -25.3265296982987 | ecoaxstk = 0 | edh = 4.93243158306811 | epot = -207.483929535461 | etot = -166.738148487486
+399800  ekin = 22.4467708586097 |  erot = 21.8229209215948 | edyn = 44.2696917802045 | ebond = 7.12940131443803 | eexcv = 0 | estk = -135.53968909204 | ehbond = -59.8954467576943 | exstk = -24.2747853659626 | ecoaxstk = 0 | edh = 4.92857699700605 | epot = -207.651942904253 | etot = -163.382251124049
+399900  ekin = 21.0875664497077 |  erot = 22.1961076430982 | edyn = 43.2836740928058 | ebond = 6.75355964882188 | eexcv = 0 | estk = -137.755585900914 | ehbond = -57.390832954605 | exstk = -24.78090169604 | ecoaxstk = 0 | edh = 4.87777461935462 | epot = -208.295986283382 | etot = -165.012312190577
+400000  ekin = 19.3290408417935 |  erot = 20.8769522495957 | edyn = 40.2059930913892 | ebond = 5.61501296529675 | eexcv = 0 | estk = -137.950195617557 | ehbond = -56.5270889167688 | exstk = -24.3033709368265 | ecoaxstk = 0 | edh = 4.91370139530995 | epot = -208.251941110546 | etot = -168.045948019156
+400100  ekin = 20.54527228679 |  erot = 20.7417767110396 | edyn = 41.2870489978296 | ebond = 6.65256312229995 | eexcv = 0 | estk = -140.63750911077 | ehbond = -58.1301844815682 | exstk = -24.0178169729629 | ecoaxstk = 0 | edh = 4.94239191388151 | epot = -211.19055552912 | etot = -169.90350653129
+400200  ekin = 22.0683115944566 |  erot = 21.1354451493804 | edyn = 43.203756743837 | ebond = 6.56285346268492 | eexcv = 0 | estk = -140.438492584694 | ehbond = -54.5810695293089 | exstk = -23.3798133256253 | ecoaxstk = 0 | edh = 4.94484402324603 | epot = -206.891677953698 | etot = -163.687921209861
+400300  ekin = 19.1431896164618 |  erot = 24.4125840895537 | edyn = 43.5557737060155 | ebond = 7.14901337277177 | eexcv = 0 | estk = -141.612371317827 | ehbond = -56.4020399328887 | exstk = -23.5689071348717 | ecoaxstk = 0 | edh = 4.95767180018179 | epot = -209.476633212633 | etot = -165.920859506618
+400400  ekin = 21.3405628254199 |  erot = 24.6186369116774 | edyn = 45.9591997370973 | ebond = 7.30248091354196 | eexcv = 0 | estk = -139.022813947815 | ehbond = -59.7660235216688 | exstk = -23.7415825665575 | ecoaxstk = 0 | edh = 4.86949369396179 | epot = -210.358445428538 | etot = -164.39924569144
+400500  ekin = 20.4812351454344 |  erot = 25.7647993038346 | edyn = 46.246034449269 | ebond = 5.62476821261528 | eexcv = 0 | estk = -140.943693085577 | ehbond = -54.9264224452786 | exstk = -22.9041874375884 | ecoaxstk = 0 | edh = 4.91066385668246 | epot = -208.238870899146 | etot = -161.992836449877
+400600  ekin = 19.8903619923153 |  erot = 21.190555522116 | edyn = 41.0809175144313 | ebond = 6.69493288265802 | eexcv = 0 | estk = -139.479304755257 | ehbond = -57.3120733307963 | exstk = -21.6231677682303 | ecoaxstk = 0 | edh = 4.92071988036838 | epot = -206.798893091258 | etot = -165.717975576826
+400700  ekin = 22.965177339792 |  erot = 22.2121994181374 | edyn = 45.1773767579294 | ebond = 7.31962171187858 | eexcv = 0 | estk = -141.49495441289 | ehbond = -56.3087567812611 | exstk = -25.0956692026596 | ecoaxstk = 0 | edh = 4.89777550374854 | epot = -210.681983181184 | etot = -165.504606423254
+400800  ekin = 22.2123644698295 |  erot = 21.9190081369135 | edyn = 44.131372606743 | ebond = 6.22904185067127 | eexcv = 0 | estk = -136.897520059184 | ehbond = -56.6783167905017 | exstk = -23.7513941668267 | ecoaxstk = 0 | edh = 4.95438818215971 | epot = -206.143800983681 | etot = -162.012428376938
+400900  ekin = 17.935105965674 |  erot = 21.597291347024 | edyn = 39.5323973126981 | ebond = 6.87454711245422 | eexcv = 0 | estk = -137.886959650103 | ehbond = -55.0994567105964 | exstk = -24.2545049314092 | ecoaxstk = 0 | edh = 5.00875741313299 | epot = -205.357616766521 | etot = -165.825219453823
+401000  ekin = 22.1817817894865 |  erot = 20.2461741050882 | edyn = 42.4279558945747 | ebond = 6.67628629865282 | eexcv = 0 | estk = -141.48488393243 | ehbond = -55.2803791795415 | exstk = -24.4779081431437 | ecoaxstk = 0 | edh = 5.02547440735612 | epot = -209.541410549106 | etot = -167.113454654531
+401100  ekin = 22.8276369205159 |  erot = 22.0567403395497 | edyn = 44.8843772600656 | ebond = 5.80975284659077 | eexcv = 0 | estk = -139.196493463635 | ehbond = -53.8337799532085 | exstk = -24.4548009086149 | ecoaxstk = 0 | edh = 4.99496793269047 | epot = -206.680353546177 | etot = -161.795976286112
+401200  ekin = 21.1809078298325 |  erot = 20.7454675385399 | edyn = 41.9263753683725 | ebond = 6.57097138007175 | eexcv = 0 | estk = -135.496043428965 | ehbond = -54.3815414699073 | exstk = -23.8254367463239 | ecoaxstk = 0 | edh = 4.99056849199536 | epot = -202.141481773129 | etot = -160.215106404757
+401300  ekin = 21.6222493632326 |  erot = 21.5209579191398 | edyn = 43.1432072823724 | ebond = 6.91070414560419 | eexcv = 0 | estk = -139.625372183962 | ehbond = -53.2671652892514 | exstk = -23.1197915180418 | ecoaxstk = 0 | edh = 4.98595790440607 | epot = -204.115666941245 | etot = -160.972459658873
+401400  ekin = 18.2659941739134 |  erot = 22.9850110283793 | edyn = 41.2510052022927 | ebond = 6.05538800081619 | eexcv = 0 | estk = -138.905481229701 | ehbond = -53.7726903611671 | exstk = -24.7813771471983 | ecoaxstk = 0 | edh = 4.99759608290515 | epot = -206.406564654345 | etot = -165.155559452053
+401500  ekin = 25.9353374093874 |  erot = 23.0830041616417 | edyn = 49.0183415710291 | ebond = 7.79213779238104 | eexcv = 0 | estk = -141.842537730307 | ehbond = -57.0505280036965 | exstk = -24.2026017006344 | ecoaxstk = 0 | edh = 4.98523622759327 | epot = -210.318293414663 | etot = -161.299951843634
+401600  ekin = 23.6655172630092 |  erot = 21.4724295321495 | edyn = 45.1379467951587 | ebond = 6.80693330786376 | eexcv = 0.0149916433838686 | estk = -137.76532156663 | ehbond = -55.9037852935518 | exstk = -24.1263298138723 | ecoaxstk = 0 | edh = 4.95364968897941 | epot = -206.019862033827 | etot = -160.881915238669
+401700  ekin = 22.9547007063549 |  erot = 24.2339458335356 | edyn = 47.1886465398905 | ebond = 7.09009453059345 | eexcv = 0 | estk = -139.477718622534 | ehbond = -54.6381763800513 | exstk = -24.5630710071527 | ecoaxstk = 0 | edh = 5.01850764647842 | epot = -206.570363832666 | etot = -159.381717292776
+401800  ekin = 22.7229970535392 |  erot = 23.083150344951 | edyn = 45.8061473984902 | ebond = 6.50178691123393 | eexcv = 0 | estk = -139.751811208147 | ehbond = -53.3476149718542 | exstk = -24.0793307677233 | ecoaxstk = 0 | edh = 5.02664524952837 | epot = -205.650324786962 | etot = -159.844177388472
+401900  ekin = 23.7412699937717 |  erot = 21.0295210261939 | edyn = 44.7707910199656 | ebond = 7.06750289109403 | eexcv = 0 | estk = -137.957252411975 | ehbond = -52.5887165650551 | exstk = -23.1562542486417 | ecoaxstk = 0 | edh = 4.99049314797213 | epot = -201.644227186606 | etot = -156.87343616664
+402000  ekin = 22.8263833361208 |  erot = 21.6601703729814 | edyn = 44.4865537091022 | ebond = 6.7143457263651 | eexcv = 0 | estk = -140.743176339025 | ehbond = -53.0772814179666 | exstk = -24.1168763685269 | ecoaxstk = 0 | edh = 4.96228313112511 | epot = -206.260705268029 | etot = -161.774151558926
+402100  ekin = 21.1938997927433 |  erot = 22.5932395649828 | edyn = 43.7871393577261 | ebond = 6.96716923323161 | eexcv = 0 | estk = -139.460953372778 | ehbond = -57.4961120051566 | exstk = -24.7613227896748 | ecoaxstk = 0 | edh = 4.96374311519044 | epot = -209.787475819187 | etot = -166.000336461461
+402200  ekin = 23.8470676538446 |  erot = 19.6424470324503 | edyn = 43.4895146862948 | ebond = 6.49026987228796 | eexcv = 0 | estk = -141.094902886588 | ehbond = -55.3307430953779 | exstk = -25.6107467166872 | ecoaxstk = 0 | edh = 4.94563874730433 | epot = -210.600484079061 | etot = -167.110969392766
+402300  ekin = 22.6740449886468 |  erot = 21.0010003423059 | edyn = 43.6750453309527 | ebond = 5.50850818385147 | eexcv = 0 | estk = -138.72809436769 | ehbond = -55.7136473187911 | exstk = -22.4045023440991 | ecoaxstk = 0 | edh = 4.93721088805852 | epot = -206.40052495867 | etot = -162.725479627718
+402400  ekin = 20.7514364342967 |  erot = 21.5615518751578 | edyn = 42.3129883094545 | ebond = 5.86882599577867 | eexcv = 0 | estk = -137.572520970099 | ehbond = -56.3223272833188 | exstk = -25.2654234131948 | ecoaxstk = 0 | edh = 4.87260918801387 | epot = -208.41883648282 | etot = -166.105848173366
+402500  ekin = 22.663258282393 |  erot = 20.3871317148741 | edyn = 43.0503899972671 | ebond = 7.25094670471751 | eexcv = 0 | estk = -138.797602159387 | ehbond = -57.3246334584681 | exstk = -24.2355085599869 | ecoaxstk = 0 | edh = 4.88196308600226 | epot = -208.224834387122 | etot = -165.174444389855
+402600  ekin = 21.5804769988617 |  erot = 21.2736095938869 | edyn = 42.8540865927486 | ebond = 6.81286118466159 | eexcv = 0 | estk = -140.16797314976 | ehbond = -54.6530299845264 | exstk = -23.0276199051219 | ecoaxstk = 0 | edh = 4.87113311284164 | epot = -206.164628741905 | etot = -163.310542149157
+402700  ekin = 20.9874186991201 |  erot = 21.9377143060893 | edyn = 42.9251330052094 | ebond = 6.42258754004855 | eexcv = 0 | estk = -138.611161022136 | ehbond = -55.3967857023258 | exstk = -24.8837087490177 | ecoaxstk = 0 | edh = 4.87370376559116 | epot = -207.59536416784 | etot = -164.670231162631
+402800  ekin = 20.7430622423731 |  erot = 23.3678317174196 | edyn = 44.1108939597926 | ebond = 7.08646278173923 | eexcv = 0 | estk = -137.515973252085 | ehbond = -54.5583714239411 | exstk = -24.5249036208452 | ecoaxstk = 0 | edh = 4.93919321802094 | epot = -204.573592297111 | etot = -160.462698337319
+402900  ekin = 20.051081377609 |  erot = 25.2922239823636 | edyn = 45.3433053599727 | ebond = 8.60394208753421 | eexcv = 0 | estk = -140.401664679889 | ehbond = -55.9873909380252 | exstk = -25.3808762970451 | ecoaxstk = 0 | edh = 4.95650103101608 | epot = -208.209488796409 | etot = -162.866183436436
+403000  ekin = 19.6567758950098 |  erot = 21.5926316756101 | edyn = 41.2494075706199 | ebond = 6.72039424765184 | eexcv = 0 | estk = -136.078491352232 | ehbond = -56.570488389876 | exstk = -25.5699296758388 | ecoaxstk = 0 | edh = 4.95338943431952 | epot = -206.545125735976 | etot = -165.295718165356
+403100  ekin = 23.7021414919875 |  erot = 19.0621308658764 | edyn = 42.7642723578639 | ebond = 6.93860597155189 | eexcv = 0 | estk = -141.355105397616 | ehbond = -56.0466062151308 | exstk = -24.3253042268674 | ecoaxstk = 0 | edh = 5.02885954646866 | epot = -209.759550321594 | etot = -166.99527796373
+403200  ekin = 23.3217074881247 |  erot = 23.9024671042403 | edyn = 47.224174592365 | ebond = 7.54704871650059 | eexcv = 0 | estk = -140.395707958683 | ehbond = -55.5874287063018 | exstk = -25.0806917474664 | ecoaxstk = 0 | edh = 4.95582392401967 | epot = -208.560955771931 | etot = -161.336781179566
+403300  ekin = 23.3405914302318 |  erot = 22.1020765109124 | edyn = 45.4426679411441 | ebond = 8.16796516947112 | eexcv = 0 | estk = -138.801989451837 | ehbond = -56.5167753898847 | exstk = -25.2742349376872 | ecoaxstk = 0 | edh = 5.01995266814741 | epot = -207.405081941791 | etot = -161.962414000646
+403400  ekin = 25.5896347128014 |  erot = 21.6998848945659 | edyn = 47.2895196073673 | ebond = 7.40287746008529 | eexcv = 0 | estk = -139.419018111238 | ehbond = -56.0372050095453 | exstk = -24.7179143510797 | ecoaxstk = 0 | edh = 4.97355985009343 | epot = -207.797700161684 | etot = -160.508180554317
+403500  ekin = 24.8500594446341 |  erot = 24.5992700752189 | edyn = 49.4493295198529 | ebond = 7.28628303309443 | eexcv = 0.026817267119495 | estk = -135.066038287802 | ehbond = -55.4146611237369 | exstk = -24.9143300672618 | ecoaxstk = 0 | edh = 4.94161375751259 | epot = -203.140315421074 | etot = -153.690985901221
+403600  ekin = 20.6651527782813 |  erot = 23.6673961450812 | edyn = 44.3325489233625 | ebond = 7.034150526882 | eexcv = 0 | estk = -133.594920613768 | ehbond = -59.4584327082388 | exstk = -24.1136467679215 | ecoaxstk = 0 | edh = 4.95861678716805 | epot = -205.174232775878 | etot = -160.841683852516
+403700  ekin = 22.0740786023553 |  erot = 20.0286134538937 | edyn = 42.102692056249 | ebond = 6.23352090541812 | eexcv = 0 | estk = -134.932930649603 | ehbond = -57.4578114348753 | exstk = -25.5905386894017 | ecoaxstk = 0 | edh = 4.89582105116058 | epot = -206.851938817301 | etot = -164.749246761052
+403800  ekin = 22.3755599376029 |  erot = 23.2916660074638 | edyn = 45.6672259450668 | ebond = 6.94866842334712 | eexcv = 0 | estk = -136.269728696639 | ehbond = -58.9668027209254 | exstk = -23.8171232205248 | ecoaxstk = 0 | edh = 4.87899280152499 | epot = -207.225993413217 | etot = -161.55876746815
+403900  ekin = 22.0791298485545 |  erot = 22.06385462217 | edyn = 44.1429844707245 | ebond = 5.6695151751013 | eexcv = 0 | estk = -135.885462660521 | ehbond = -55.4528965367159 | exstk = -25.2625298335664 | ecoaxstk = 0 | edh = 4.76370373352624 | epot = -206.167670122176 | etot = -162.024685651452
+404000  ekin = 23.9923869662898 |  erot = 20.4167211834942 | edyn = 44.409108149784 | ebond = 7.63119268985725 | eexcv = 0.125500494628433 | estk = -135.342559755802 | ehbond = -56.9023606940246 | exstk = -23.9548149842633 | ecoaxstk = 0 | edh = 4.81167157740472 | epot = -203.6313706722 | etot = -159.222262522416
+404100  ekin = 21.8655620724609 |  erot = 25.4195290153232 | edyn = 47.2850910877841 | ebond = 8.07790448914449 | eexcv = 0 | estk = -138.287200134212 | ehbond = -56.107931711569 | exstk = -24.8328849140356 | ecoaxstk = 0 | edh = 4.84884640584788 | epot = -206.301265864824 | etot = -159.01617477704
+404200  ekin = 23.4515289526801 |  erot = 21.9079927687393 | edyn = 45.3595217214195 | ebond = 6.08655380873095 | eexcv = 0 | estk = -138.095571810287 | ehbond = -58.0721587710337 | exstk = -24.0071270987925 | ecoaxstk = 0 | edh = 4.86829060179547 | epot = -209.220013269587 | etot = -163.860491548167
+404300  ekin = 21.2889989869949 |  erot = 22.7557129000854 | edyn = 44.0447118870802 | ebond = 6.79024836300484 | eexcv = 0 | estk = -137.051748903651 | ehbond = -55.6451411605542 | exstk = -23.9178401797158 | ecoaxstk = 0 | edh = 4.85613065661158 | epot = -204.968351224305 | etot = -160.923639337225
+404400  ekin = 24.7222099396796 |  erot = 21.4974979792181 | edyn = 46.2197079188976 | ebond = 7.40899349220824 | eexcv = 0 | estk = -140.908514109376 | ehbond = -56.8796381982447 | exstk = -23.2622562544802 | ecoaxstk = 0 | edh = 4.92798686659965 | epot = -208.713428203293 | etot = -162.493720284395
+404500  ekin = 20.6022115366062 |  erot = 19.6481488119308 | edyn = 40.250360348537 | ebond = 6.92399480092993 | eexcv = 0 | estk = -136.832209168576 | ehbond = -54.422809374033 | exstk = -24.6018642309586 | ecoaxstk = 0 | edh = 4.86505663243171 | epot = -204.067831340206 | etot = -163.817470991669
+404600  ekin = 22.5744932016212 |  erot = 22.0221234394821 | edyn = 44.5966166411033 | ebond = 6.36431469793795 | eexcv = 0 | estk = -137.40901628911 | ehbond = -56.3800922320796 | exstk = -24.5479364449346 | ecoaxstk = 0 | edh = 4.92459005020698 | epot = -207.048140217979 | etot = -162.451523576876
+404700  ekin = 22.7886069441873 |  erot = 23.500034652537 | edyn = 46.2886415967243 | ebond = 6.62554846851518 | eexcv = 0 | estk = -135.636730797037 | ehbond = -60.0263351657153 | exstk = -23.8968864801178 | ecoaxstk = 0 | edh = 4.9125558866617 | epot = -208.021848087693 | etot = -161.733206490969
+404800  ekin = 21.8431040902266 |  erot = 19.1330547962017 | edyn = 40.9761588864284 | ebond = 5.83809040535937 | eexcv = 0 | estk = -134.342427428466 | ehbond = -56.8292224133444 | exstk = -24.8054661814642 | ecoaxstk = 0 | edh = 4.87989083418525 | epot = -205.25913478373 | etot = -164.282975897302
+404900  ekin = 23.0299789614838 |  erot = 23.2214740392719 | edyn = 46.2514530007556 | ebond = 6.78881054681472 | eexcv = 0 | estk = -139.18606535197 | ehbond = -58.5137198543068 | exstk = -23.702968994041 | ecoaxstk = 0 | edh = 4.93377741535574 | epot = -209.680166238147 | etot = -163.428713237391
+405000  ekin = 22.5586718631689 |  erot = 21.3137540132174 | edyn = 43.8724258763863 | ebond = 8.19793056434008 | eexcv = 0 | estk = -139.085868273508 | ehbond = -56.4173667786606 | exstk = -23.585642344496 | ecoaxstk = 0 | edh = 4.80441501312682 | epot = -206.086531819198 | etot = -162.214105942812
+405100  ekin = 23.2602299789412 |  erot = 23.7795144581521 | edyn = 47.0397444370932 | ebond = 6.8498683863014 | eexcv = 0 | estk = -139.994029975995 | ehbond = -55.1892982087404 | exstk = -26.3281890205678 | ecoaxstk = 0 | edh = 4.77177747891143 | epot = -209.889871340091 | etot = -162.850126902998
+405200  ekin = 20.8578223004978 |  erot = 20.6285162905326 | edyn = 41.4863385910304 | ebond = 7.38894235624736 | eexcv = 0 | estk = -133.982365573841 | ehbond = -56.1164553688139 | exstk = -25.5196956087369 | ecoaxstk = 0 | edh = 4.77145207850054 | epot = -203.458122116644 | etot = -161.971783525614
+405300  ekin = 23.0914153208478 |  erot = 24.2346395352368 | edyn = 47.3260548560846 | ebond = 7.09434556388002 | eexcv = 0 | estk = -138.034387334953 | ehbond = -55.96564696015 | exstk = -26.4240578980719 | ecoaxstk = 0 | edh = 4.83301176003216 | epot = -208.496734869263 | etot = -161.170680013179
+405400  ekin = 22.9038650483077 |  erot = 23.0801823982831 | edyn = 45.9840474465907 | ebond = 5.93052505134508 | eexcv = 0 | estk = -136.836102156527 | ehbond = -56.9977062041068 | exstk = -24.5520366537513 | ecoaxstk = 0 | edh = 4.87060876429066 | epot = -207.58471119875 | etot = -161.600663752159
+405500  ekin = 23.4785044188495 |  erot = 22.8563624178174 | edyn = 46.3348668366669 | ebond = 6.93681387906691 | eexcv = 0 | estk = -136.653621779518 | ehbond = -55.7934423925289 | exstk = -26.040568386003 | ecoaxstk = 0 | edh = 4.77723869643717 | epot = -206.773579982546 | etot = -160.438713145879
+405600  ekin = 23.2918796627323 |  erot = 22.1869425887682 | edyn = 45.4788222515004 | ebond = 6.40749547933655 | eexcv = 0 | estk = -136.250694421488 | ehbond = -58.1593708058537 | exstk = -25.2176293394602 | ecoaxstk = 0 | edh = 4.80030907506853 | epot = -208.419890012397 | etot = -162.941067760896
+405700  ekin = 22.5407355011324 |  erot = 21.5794391068831 | edyn = 44.1201746080155 | ebond = 6.25177538944078 | eexcv = 0 | estk = -135.978057624089 | ehbond = -56.4986603752236 | exstk = -24.3174883783241 | ecoaxstk = 0 | edh = 4.87092944931598 | epot = -205.67150153888 | etot = -161.551326930865
+405800  ekin = 23.6300006678592 |  erot = 20.865255071335 | edyn = 44.4952557391941 | ebond = 6.14569372164618 | eexcv = 0 | estk = -135.591153312129 | ehbond = -56.7812176857235 | exstk = -25.8581111153467 | ecoaxstk = 0 | edh = 4.78760398252732 | epot = -207.297184409026 | etot = -162.801928669832
+405900  ekin = 25.0847559844745 |  erot = 21.0498119776944 | edyn = 46.1345679621689 | ebond = 8.06528188672653 | eexcv = 0 | estk = -138.752102959007 | ehbond = -56.0793034178437 | exstk = -26.0453017452033 | ecoaxstk = 0 | edh = 4.8397598919809 | epot = -207.971666343347 | etot = -161.837098381178
+406000  ekin = 22.0958941332772 |  erot = 20.9252537815882 | edyn = 43.0211479148655 | ebond = 8.71352258482378 | eexcv = 0 | estk = -134.604433617822 | ehbond = -56.6751892224217 | exstk = -24.0415021751681 | ecoaxstk = 0 | edh = 4.94115814161345 | epot = -201.666444288974 | etot = -158.645296374109
+406100  ekin = 24.4631839629929 |  erot = 20.8247220567824 | edyn = 45.2879060197753 | ebond = 6.33285205050167 | eexcv = 0 | estk = -135.398087820771 | ehbond = -54.0998775973907 | exstk = -24.5114430751408 | ecoaxstk = 0 | edh = 4.93556455995479 | epot = -202.740991882846 | etot = -157.45308586307
+406200  ekin = 22.5654754918055 |  erot = 21.8849736912586 | edyn = 44.4504491830641 | ebond = 7.22719701841799 | eexcv = 0 | estk = -137.594125772879 | ehbond = -56.050556676066 | exstk = -25.3985103075547 | ecoaxstk = 0 | edh = 4.91824305161565 | epot = -206.897752686466 | etot = -162.447303503402
+406300  ekin = 21.8030301759007 |  erot = 22.9129954957842 | edyn = 44.7160256716849 | ebond = 7.73409681694321 | eexcv = 0 | estk = -137.338621555666 | ehbond = -56.8464797723064 | exstk = -23.8514777653422 | ecoaxstk = 0 | edh = 5.00796515659464 | epot = -205.294517119777 | etot = -160.578491448092
+406400  ekin = 22.6191976212463 |  erot = 23.3925823065617 | edyn = 46.0117799278079 | ebond = 8.23620515781828 | eexcv = 0 | estk = -137.435301511101 | ehbond = -56.3406119364193 | exstk = -24.7392664118243 | ecoaxstk = 0 | edh = 5.00245629094452 | epot = -205.276518410582 | etot = -159.264738482774
+406500  ekin = 22.8773006703839 |  erot = 22.5715321670366 | edyn = 45.4488328374206 | ebond = 6.75355069969501 | eexcv = 0 | estk = -137.071162156592 | ehbond = -53.4181507541325 | exstk = -26.2248076487746 | ecoaxstk = 0 | edh = 4.91034324778506 | epot = -205.050226612019 | etot = -159.601393774598
+406600  ekin = 25.9372908078637 |  erot = 22.1414842826241 | edyn = 48.0787750904878 | ebond = 7.01200837500129 | eexcv = 0 | estk = -138.044223875028 | ehbond = -58.668583834779 | exstk = -23.8890933724697 | ecoaxstk = 0 | edh = 4.90654814551003 | epot = -208.683344561765 | etot = -160.604569471278
+406700  ekin = 24.5685829192623 |  erot = 22.4395158294976 | edyn = 47.0080987487599 | ebond = 7.20987579892802 | eexcv = 0.0186267784518427 | estk = -138.144999319558 | ehbond = -55.0266588199596 | exstk = -23.5950976357911 | ecoaxstk = 0 | edh = 4.94393288489783 | epot = -204.594320313031 | etot = -157.586221564271
+406800  ekin = 22.8073077281802 |  erot = 25.6364509700838 | edyn = 48.4437586982641 | ebond = 8.14283340751506 | eexcv = 0 | estk = -137.039869895125 | ehbond = -55.7546769350451 | exstk = -24.8796934703715 | ecoaxstk = 0 | edh = 5.05817790152044 | epot = -204.473228991506 | etot = -156.029470293242
+406900  ekin = 25.5790978263984 |  erot = 23.280729514683 | edyn = 48.8598273410814 | ebond = 8.01436434655431 | eexcv = 0.0558923754458531 | estk = -137.774833116973 | ehbond = -57.2415116814249 | exstk = -23.8421845903805 | ecoaxstk = 0 | edh = 5.08340472857548 | epot = -205.704867938202 | etot = -156.845040597121
+407000  ekin = 21.4039525991928 |  erot = 23.6533080550109 | edyn = 45.0572606542037 | ebond = 6.70947968419275 | eexcv = 0 | estk = -138.002143025245 | ehbond = -52.7908452392608 | exstk = -24.4067817783994 | ecoaxstk = 0 | edh = 5.00797218018642 | epot = -203.482318178526 | etot = -158.425057524322
+407100  ekin = 22.9459990773872 |  erot = 25.0416804324691 | edyn = 47.9876795098564 | ebond = 6.74603680229484 | eexcv = 0 | estk = -136.309453618573 | ehbond = -59.0655493579843 | exstk = -22.3714524404277 | ecoaxstk = 0 | edh = 4.98341392810906 | epot = -206.017004686581 | etot = -158.029325176725
+407200  ekin = 21.6922250739968 |  erot = 23.9527234641096 | edyn = 45.6449485381064 | ebond = 6.23259489341525 | eexcv = 0 | estk = -135.910971683309 | ehbond = -59.9210929545396 | exstk = -22.21603119211 | ecoaxstk = 0 | edh = 5.01800373168089 | epot = -206.797497204863 | etot = -161.152548666756
+407300  ekin = 20.8308254842001 |  erot = 21.468002063206 | edyn = 42.298827547406 | ebond = 6.72733298796683 | eexcv = 0 | estk = -137.271692166642 | ehbond = -55.4082849130379 | exstk = -25.4360696956673 | ecoaxstk = 0 | edh = 4.9578976488563 | epot = -206.430816138524 | etot = -164.131988591118
+407400  ekin = 22.4780136385635 |  erot = 23.6465393998389 | edyn = 46.1245530384025 | ebond = 8.30571647344043 | eexcv = 0 | estk = -135.284777018403 | ehbond = -57.1754547247832 | exstk = -24.0095000974453 | ecoaxstk = 0 | edh = 4.96486033138094 | epot = -203.19915503581 | etot = -157.074601997407
+407500  ekin = 23.142660980788 |  erot = 24.7484839729828 | edyn = 47.8911449537708 | ebond = 8.28431605074648 | eexcv = 0 | estk = -137.136236738412 | ehbond = -57.7911830496755 | exstk = -25.3906735894876 | ecoaxstk = 0 | edh = 4.95785762645293 | epot = -207.075919700376 | etot = -159.184774746605
+407600  ekin = 24.0368414282241 |  erot = 25.9535012800389 | edyn = 49.990342708263 | ebond = 8.40926067570759 | eexcv = 0 | estk = -137.842426853506 | ehbond = -58.0761565436442 | exstk = -24.1177717438776 | ecoaxstk = 0 | edh = 4.97028759392746 | epot = -206.656806871393 | etot = -156.66646416313
+407700  ekin = 24.8760212138039 |  erot = 23.5629697609237 | edyn = 48.4389909747276 | ebond = 7.48070509023795 | eexcv = 0 | estk = -137.091036186416 | ehbond = -54.9210444985942 | exstk = -23.345043529389 | ecoaxstk = 0 | edh = 4.92625077847563 | epot = -202.950168345685 | etot = -154.511177370958
+407800  ekin = 25.4440811584238 |  erot = 20.9545864326806 | edyn = 46.3986675911044 | ebond = 6.54649693368175 | eexcv = 0 | estk = -136.706658800348 | ehbond = -57.3954065263448 | exstk = -25.108404122029 | ecoaxstk = 0 | edh = 4.90812552331007 | epot = -207.75584699173 | etot = -161.357179400626
+407900  ekin = 22.1373991454211 |  erot = 23.0214361328929 | edyn = 45.158835278314 | ebond = 5.3311007587786 | eexcv = 0 | estk = -138.359062938452 | ehbond = -56.8624196278019 | exstk = -23.1107451725867 | ecoaxstk = 0 | edh = 4.96298406909428 | epot = -208.038142910968 | etot = -162.879307632654
+408000  ekin = 20.0409903368922 |  erot = 21.2561087351464 | edyn = 41.2970990720386 | ebond = 7.42883686937021 | eexcv = 0 | estk = -136.19072336092 | ehbond = -54.8173922909267 | exstk = -26.5718996824855 | ecoaxstk = 0 | edh = 4.85135382563055 | epot = -205.299824639331 | etot = -164.002725567293
+408100  ekin = 23.9883558394787 |  erot = 22.0342233170554 | edyn = 46.0225791565341 | ebond = 6.30338034548422 | eexcv = 0 | estk = -139.442251703773 | ehbond = -57.3722787567249 | exstk = -24.4668351620224 | ecoaxstk = 0 | edh = 4.90525020546011 | epot = -210.072735071576 | etot = -164.050155915042
+408200  ekin = 23.186251432614 |  erot = 21.0363905371949 | edyn = 44.2226419698089 | ebond = 6.88528788814472 | eexcv = 0 | estk = -140.813550381972 | ehbond = -57.2999589175521 | exstk = -24.7485445262525 | ecoaxstk = 0 | edh = 4.89144421866164 | epot = -211.08532171897 | etot = -166.862679749161
+408300  ekin = 21.7999160828005 |  erot = 22.3987344079346 | edyn = 44.1986504907351 | ebond = 6.23817322752833 | eexcv = 0 | estk = -139.061817496856 | ehbond = -57.2959009996375 | exstk = -23.9457678704996 | ecoaxstk = 0 | edh = 4.93579569847563 | epot = -209.129517440989 | etot = -164.930866950254
+408400  ekin = 22.0639909966561 |  erot = 21.0555008817887 | edyn = 43.1194918784448 | ebond = 7.53794413369431 | eexcv = 0 | estk = -138.519428755839 | ehbond = -54.6236610050504 | exstk = -23.9584323454945 | ecoaxstk = 0 | edh = 5.00955595223021 | epot = -204.554022020459 | etot = -161.434530142014
+408500  ekin = 23.6888345162722 |  erot = 22.2423847842937 | edyn = 45.9312193005659 | ebond = 6.73912079559411 | eexcv = 0 | estk = -137.504289149804 | ehbond = -57.4523234098934 | exstk = -23.5567736383415 | ecoaxstk = 0 | edh = 4.92693661299363 | epot = -206.847328789452 | etot = -160.916109488886
+408600  ekin = 23.436273372492 |  erot = 23.3688376359668 | edyn = 46.8051110084587 | ebond = 6.94170551230698 | eexcv = 0 | estk = -135.80510982847 | ehbond = -56.7935986116145 | exstk = -23.9527787163535 | ecoaxstk = 0 | edh = 4.93509008893455 | epot = -204.674691555197 | etot = -157.869580546738
+408700  ekin = 21.4602045483361 |  erot = 21.0401216253967 | edyn = 42.5003261737328 | ebond = 6.01453364462129 | eexcv = 0 | estk = -140.889426117309 | ehbond = -53.9699018825938 | exstk = -24.6070911983113 | ecoaxstk = 0 | edh = 4.96177838115056 | epot = -208.490107172442 | etot = -165.989780998709
+408800  ekin = 20.4301541930007 |  erot = 21.2160847524385 | edyn = 41.6462389454392 | ebond = 5.65215642205377 | eexcv = 0 | estk = -137.879580067885 | ehbond = -58.3421205016891 | exstk = -24.3623702606411 | ecoaxstk = 0 | edh = 4.86748950109551 | epot = -210.064424907066 | etot = -168.418185961627
+408900  ekin = 20.5176312988308 |  erot = 18.7737353759394 | edyn = 39.2913666747703 | ebond = 6.59675718936097 | eexcv = 0 | estk = -133.955739843054 | ehbond = -59.5383520789704 | exstk = -24.7634557887416 | ecoaxstk = 0 | edh = 4.72252240948064 | epot = -206.938268111924 | etot = -167.646901437154
+409000  ekin = 21.8325297103841 |  erot = 21.0918847735817 | edyn = 42.9244144839658 | ebond = 7.35201588155256 | eexcv = 0 | estk = -137.979295326203 | ehbond = -56.275813546142 | exstk = -24.3216001796029 | ecoaxstk = 0 | edh = 4.75117424426429 | epot = -206.473518926131 | etot = -163.549104442165
+409100  ekin = 21.40592257433 |  erot = 22.7337875980907 | edyn = 44.1397101724207 | ebond = 7.31126882130633 | eexcv = 0 | estk = -140.195631014595 | ehbond = -56.4418551189753 | exstk = -25.1175925335411 | ecoaxstk = 0 | edh = 4.7553758264445 | epot = -209.68843401936 | etot = -165.54872384694
+409200  ekin = 19.6103477768188 |  erot = 21.2585952178456 | edyn = 40.8689429946645 | ebond = 7.44311467820656 | eexcv = 0 | estk = -135.631345134667 | ehbond = -58.187755301025 | exstk = -24.6160850490809 | ecoaxstk = 0 | edh = 4.74911668920232 | epot = -206.242954117364 | etot = -165.3740111227
+409300  ekin = 22.2067683669227 |  erot = 22.6217527621276 | edyn = 44.8285211290503 | ebond = 5.93911572425326 | eexcv = 0 | estk = -135.419813538134 | ehbond = -55.4058629137686 | exstk = -25.2252003112441 | ecoaxstk = 0 | edh = 4.72549773769344 | epot = -205.3862633012 | etot = -160.55774217215
+409400  ekin = 21.2933816669555 |  erot = 22.5513338647801 | edyn = 43.8447155317356 | ebond = 5.93988838575728 | eexcv = 0 | estk = -137.613021217375 | ehbond = -59.0217922769445 | exstk = -24.2434437134983 | ecoaxstk = 0 | edh = 4.73779331081879 | epot = -210.200575511242 | etot = -166.355859979506
+409500  ekin = 21.926562163136 |  erot = 21.7897993182168 | edyn = 43.7163614813528 | ebond = 7.07341103487347 | eexcv = 0 | estk = -136.697012010521 | ehbond = -56.3491335977102 | exstk = -24.6301203549276 | ecoaxstk = 0 | edh = 4.80437554275588 | epot = -205.79847938553 | etot = -162.082117904177
+409600  ekin = 21.4515272246958 |  erot = 22.2529145107087 | edyn = 43.7044417354045 | ebond = 6.88299543654861 | eexcv = 0 | estk = -136.17125847326 | ehbond = -56.6850607082902 | exstk = -25.4142529889469 | ecoaxstk = 0 | edh = 4.77971256986455 | epot = -206.607864164084 | etot = -162.90342242868
+409700  ekin = 24.5872916486223 |  erot = 21.42279891929 | edyn = 46.0100905679123 | ebond = 7.24220652804455 | eexcv = 0 | estk = -136.402231261718 | ehbond = -56.1793349423644 | exstk = -25.331306141975 | ecoaxstk = 0 | edh = 4.77044712330096 | epot = -205.900218694712 | etot = -159.8901281268
+409800  ekin = 26.7827050184194 |  erot = 22.0004091972448 | edyn = 48.7831142156642 | ebond = 7.21507741967442 | eexcv = 0 | estk = -136.101690633674 | ehbond = -56.162540105259 | exstk = -25.6773733842419 | ecoaxstk = 0 | edh = 4.76039370400837 | epot = -205.966132999492 | etot = -157.183018783828
+409900  ekin = 23.4174786839133 |  erot = 22.9422519921624 | edyn = 46.3597306760757 | ebond = 6.74145379035362 | eexcv = 0 | estk = -134.326233944557 | ehbond = -57.3446907113356 | exstk = -26.145402137657 | ecoaxstk = 0 | edh = 4.75094399476973 | epot = -206.323929008426 | etot = -159.96419833235
+410000  ekin = 23.4662851270245 |  erot = 23.5285477058479 | edyn = 46.9948328328724 | ebond = 5.4647886120069 | eexcv = 0 | estk = -133.688921109207 | ehbond = -57.2002657740385 | exstk = -25.0339919351765 | ecoaxstk = 0 | edh = 4.78488755739337 | epot = -205.673502649022 | etot = -158.678669816149
+410100  ekin = 24.28103768283 |  erot = 21.4399617520206 | edyn = 45.7209994348505 | ebond = 7.42594624442763 | eexcv = 0 | estk = -136.555542801914 | ehbond = -58.0467667761203 | exstk = -24.8959079076577 | ecoaxstk = 0 | edh = 4.79700112119103 | epot = -207.275270120073 | etot = -161.554270685223
+410200  ekin = 23.7921638980172 |  erot = 24.4896604262941 | edyn = 48.2818243243113 | ebond = 7.60559507164747 | eexcv = 0 | estk = -136.157378976628 | ehbond = -58.0784607540548 | exstk = -24.4493754621929 | ecoaxstk = 0 | edh = 4.76263105691573 | epot = -206.316989064312 | etot = -158.035164740001
+410300  ekin = 19.8677648585632 |  erot = 20.5691025269697 | edyn = 40.4368673855329 | ebond = 6.77634126180893 | eexcv = 0 | estk = -135.053018033251 | ehbond = -55.1411949797615 | exstk = -26.0113121171733 | ecoaxstk = 0 | edh = 4.72459928331384 | epot = -204.704584585063 | etot = -164.26771719953
+410400  ekin = 21.3866449495897 |  erot = 21.8530413064119 | edyn = 43.2396862560016 | ebond = 5.79951070599674 | eexcv = 0 | estk = -134.528550536883 | ehbond = -55.9492971996176 | exstk = -24.7938746432726 | ecoaxstk = 0 | edh = 4.82177371390481 | epot = -204.650437959871 | etot = -161.41075170387
+410500  ekin = 24.5720966683024 |  erot = 24.4761448396484 | edyn = 49.0482415079508 | ebond = 7.67501629600851 | eexcv = 0 | estk = -133.799680922519 | ehbond = -55.9212365031826 | exstk = -25.6649667211404 | ecoaxstk = 0 | edh = 4.83127015645734 | epot = -202.879597694376 | etot = -153.831356186425
+410600  ekin = 23.5383258586 |  erot = 21.3906351640221 | edyn = 44.9289610226221 | ebond = 6.67980489793995 | eexcv = 0 | estk = -135.355007592113 | ehbond = -53.5661949675491 | exstk = -23.6617049464468 | ecoaxstk = 0 | edh = 4.95930805085626 | epot = -200.943794557313 | etot = -156.014833534691
+410700  ekin = 24.6977920202316 |  erot = 20.9480463306898 | edyn = 45.6458383509214 | ebond = 7.25576866276269 | eexcv = 0 | estk = -136.928745959935 | ehbond = -53.1297674888446 | exstk = -24.6044033491261 | ecoaxstk = 0 | edh = 4.94308849741692 | epot = -202.464059637726 | etot = -156.818221286805
+410800  ekin = 24.8246672694342 |  erot = 21.0289689634743 | edyn = 45.8536362329085 | ebond = 7.59948273832623 | eexcv = 0.288183523136882 | estk = -138.976353344698 | ehbond = -53.8710424065353 | exstk = -23.7360280541968 | ecoaxstk = 0 | edh = 4.98773936822223 | epot = -203.708018175744 | etot = -157.854381942836
+410900  ekin = 22.9103553393891 |  erot = 19.2724682880332 | edyn = 42.1828236274222 | ebond = 6.64895700111942 | eexcv = 0 | estk = -137.067860317299 | ehbond = -55.4189784062538 | exstk = -25.3762771743838 | ecoaxstk = 0 | edh = 4.97231714708667 | epot = -206.24184174973 | etot = -164.059018122308
+411000  ekin = 20.3178160259979 |  erot = 21.8042615575793 | edyn = 42.1220775835772 | ebond = 6.78991621930622 | eexcv = 0 | estk = -139.25720264944 | ehbond = -55.1516775795625 | exstk = -23.7477414102016 | ecoaxstk = 0 | edh = 5.0598083233366 | epot = -206.306897096561 | etot = -164.184819512984
+411100  ekin = 22.4101098756155 |  erot = 22.8484664626719 | edyn = 45.2585763382874 | ebond = 7.46873719326088 | eexcv = 0 | estk = -135.589869057716 | ehbond = -55.3138435178194 | exstk = -23.2435023220985 | ecoaxstk = 0 | edh = 4.99349065432178 | epot = -201.684987050051 | etot = -156.426410711764
+411200  ekin = 21.0669472900022 |  erot = 22.9509901768473 | edyn = 44.0179374668494 | ebond = 6.31994140760964 | eexcv = 0 | estk = -134.365072842342 | ehbond = -57.6628443284605 | exstk = -25.2245938038365 | ecoaxstk = 0 | edh = 4.87024843649635 | epot = -206.062321130533 | etot = -162.044383663684
+411300  ekin = 22.6551130844914 |  erot = 23.1119901485038 | edyn = 45.7671032329952 | ebond = 6.57499146481742 | eexcv = 0.0327958823527679 | estk = -139.093375985644 | ehbond = -58.6106518729731 | exstk = -23.5230406756764 | ecoaxstk = 0 | edh = 4.88862316789664 | epot = -209.730658019226 | etot = -163.963554786231
+411400  ekin = 22.4685384846081 |  erot = 23.4697000545301 | edyn = 45.9382385391382 | ebond = 8.34515812649315 | eexcv = 0 | estk = -141.331087269749 | ehbond = -58.8004309609143 | exstk = -24.2462217254313 | ecoaxstk = 0 | edh = 4.87431570121296 | epot = -211.158266128388 | etot = -165.22002758925
+411500  ekin = 22.0790705617674 |  erot = 20.3654249205392 | edyn = 42.4444954823066 | ebond = 6.63924987976228 | eexcv = 0 | estk = -136.154223372558 | ehbond = -59.2893987969726 | exstk = -23.7227301689948 | ecoaxstk = 0 | edh = 4.89940657383304 | epot = -207.62769588493 | etot = -165.183200402623
+411600  ekin = 22.2547125874846 |  erot = 22.7125797991442 | edyn = 44.9672923866288 | ebond = 8.07896031350231 | eexcv = 0 | estk = -138.238994912804 | ehbond = -54.4644200878038 | exstk = -23.4519875475963 | ecoaxstk = 0 | edh = 4.91921177985845 | epot = -203.157230454844 | etot = -158.189938068215
+411700  ekin = 22.1913013842009 |  erot = 22.1763612955525 | edyn = 44.3676626797534 | ebond = 5.71948974975394 | eexcv = 0 | estk = -139.001847688814 | ehbond = -56.1704606273882 | exstk = -23.4227869267729 | ecoaxstk = 0 | edh = 4.97194686238847 | epot = -207.903658630833 | etot = -163.535995951079
+411800  ekin = 22.109011131222 |  erot = 20.9247840788886 | edyn = 43.0337952101106 | ebond = 7.57729402112572 | eexcv = 0 | estk = -137.592588690354 | ehbond = -54.2317822829463 | exstk = -23.7216822007417 | ecoaxstk = 0 | edh = 5.02795136951067 | epot = -202.940807783405 | etot = -159.907012573295
+411900  ekin = 21.5087708888613 |  erot = 21.7726423812173 | edyn = 43.2814132700787 | ebond = 7.18385736042885 | eexcv = 0 | estk = -137.096578088086 | ehbond = -55.6018971565596 | exstk = -23.3798299241336 | ecoaxstk = 0 | edh = 5.02529986987347 | epot = -203.869147938477 | etot = -160.587734668398
+412000  ekin = 21.9234081063081 |  erot = 21.7574106439595 | edyn = 43.6808187502676 | ebond = 6.00291906689783 | eexcv = 0 | estk = -135.845210999062 | ehbond = -52.6404242724352 | exstk = -23.9285705241424 | ecoaxstk = 0 | edh = 4.99495868839862 | epot = -201.416328040344 | etot = -157.735509290076
+412100  ekin = 24.1921908217761 |  erot = 22.8933071855096 | edyn = 47.0854980072858 | ebond = 7.40702751682806 | eexcv = 0 | estk = -137.247112927321 | ehbond = -55.0209104403684 | exstk = -22.1949984290372 | ecoaxstk = 0 | edh = 5.02990014227733 | epot = -202.026094137621 | etot = -154.940596130335
+412200  ekin = 22.3976441121714 |  erot = 25.1533477622393 | edyn = 47.5509918744108 | ebond = 6.59707940281026 | eexcv = 0 | estk = -137.694350764166 | ehbond = -51.2593470946628 | exstk = -24.7792939292525 | ecoaxstk = 0 | edh = 5.05204458831477 | epot = -202.083867796956 | etot = -154.532875922545
+412300  ekin = 24.3796620097753 |  erot = 21.3024937747804 | edyn = 45.6821557845557 | ebond = 7.60865711542014 | eexcv = 0 | estk = -136.16418150864 | ehbond = -55.6372266389268 | exstk = -23.1880359763888 | ecoaxstk = 0 | edh = 5.16592784189102 | epot = -202.214859166645 | etot = -156.532703382089
+412400  ekin = 21.3497831704576 |  erot = 22.0632962297186 | edyn = 43.4130794001762 | ebond = 6.09353919565386 | eexcv = 0 | estk = -137.661223158123 | ehbond = -54.5706653820822 | exstk = -23.4809801680536 | ecoaxstk = 0 | edh = 5.14099472184581 | epot = -204.478334790759 | etot = -161.065255390583
+412500  ekin = 22.9122302136918 |  erot = 18.2991097932899 | edyn = 41.2113400069817 | ebond = 7.24962491797752 | eexcv = 0 | estk = -140.118484373184 | ehbond = -56.3893263833433 | exstk = -22.8392915566529 | ecoaxstk = 0 | edh = 5.12402662021515 | epot = -206.973450774988 | etot = -165.762110768006
+412600  ekin = 21.2728509064377 |  erot = 22.2223203963337 | edyn = 43.4951713027714 | ebond = 5.4708758882756 | eexcv = 0 | estk = -138.574665689363 | ehbond = -53.3205785944661 | exstk = -24.7166750360064 | ecoaxstk = 0 | edh = 5.05400277636619 | epot = -206.087040655194 | etot = -162.591869352422
+412700  ekin = 19.7991130455257 |  erot = 21.548663720368 | edyn = 41.3477767658937 | ebond = 6.7513205315093 | eexcv = 0 | estk = -136.173817319308 | ehbond = -58.1039299644087 | exstk = -21.8683840453618 | ecoaxstk = 0 | edh = 4.9645427380755 | epot = -204.430268059493 | etot = -163.0824912936
+412800  ekin = 21.1637097056374 |  erot = 22.9669823406319 | edyn = 44.1306920462693 | ebond = 6.19391162961777 | eexcv = 0 | estk = -139.625351204053 | ehbond = -56.2314344223293 | exstk = -23.1855233537486 | ecoaxstk = 0 | edh = 4.97346754092519 | epot = -207.874929809588 | etot = -163.744237763318
+412900  ekin = 20.1597697594631 |  erot = 19.4858207393665 | edyn = 39.6455904988296 | ebond = 5.54702581644167 | eexcv = 0 | estk = -137.890084116375 | ehbond = -53.5166614730924 | exstk = -22.9538608179311 | ecoaxstk = 0 | edh = 4.87163943156942 | epot = -203.941941159388 | etot = -164.296350660558
+413000  ekin = 22.1506451149174 |  erot = 23.4136263832165 | edyn = 45.5642714981339 | ebond = 6.43680866385105 | eexcv = 0 | estk = -138.685642418065 | ehbond = -56.6235061457584 | exstk = -24.5447225761391 | ecoaxstk = 0 | edh = 4.80191741117709 | epot = -208.615145064934 | etot = -163.0508735668
+413100  ekin = 20.8066627295736 |  erot = 17.9507019105677 | edyn = 38.7573646401413 | ebond = 8.10061258882361 | eexcv = 0 | estk = -137.456057243848 | ehbond = -57.4598569469336 | exstk = -24.3567731063106 | ecoaxstk = 0 | edh = 4.90069958909431 | epot = -206.271375119174 | etot = -167.514010479033
+413200  ekin = 23.714120075243 |  erot = 22.6510084301577 | edyn = 46.3651285054007 | ebond = 7.53739476140911 | eexcv = 0 | estk = -138.424368170273 | ehbond = -56.7514457196024 | exstk = -25.7088354984238 | ecoaxstk = 0 | edh = 4.81892501864497 | epot = -208.528329608245 | etot = -162.163201102844
+413300  ekin = 22.1009561086069 |  erot = 22.0763648548082 | edyn = 44.1773209634151 | ebond = 6.85294995495605 | eexcv = 0 | estk = -137.355291988681 | ehbond = -58.2582947835876 | exstk = -25.5442162494844 | ecoaxstk = 0 | edh = 4.7808739320358 | epot = -209.523979134761 | etot = -165.346658171345
+413400  ekin = 22.616122786387 |  erot = 23.175094719767 | edyn = 45.791217506154 | ebond = 9.57254090036714 | eexcv = 0 | estk = -136.50897156664 | ehbond = -55.0802514399084 | exstk = -23.3319267749606 | ecoaxstk = 0 | edh = 4.86905956298782 | epot = -200.479549318154 | etot = -154.688331812
+413500  ekin = 23.5247377755623 |  erot = 24.799995981507 | edyn = 48.3247337570693 | ebond = 6.75492508028461 | eexcv = 0 | estk = -135.448471015081 | ehbond = -55.9387188635373 | exstk = -22.6328689498239 | ecoaxstk = 0 | edh = 4.87234331269484 | epot = -202.392790435462 | etot = -154.068056678393
+413600  ekin = 26.2865903756205 |  erot = 21.9552403583783 | edyn = 48.2418307339989 | ebond = 6.78889807520951 | eexcv = 0 | estk = -135.423745940506 | ehbond = -55.1257832568904 | exstk = -25.1301559109644 | ecoaxstk = 0 | edh = 4.83065561362402 | epot = -204.060131419527 | etot = -155.818300685528
+413700  ekin = 23.7403316307139 |  erot = 21.897635746161 | edyn = 45.6379673768749 | ebond = 7.8565881941314 | eexcv = 0 | estk = -136.14657109682 | ehbond = -54.9220812145553 | exstk = -24.5690379790747 | ecoaxstk = 0 | edh = 4.73442680691665 | epot = -203.046675289402 | etot = -157.408707912527
+413800  ekin = 19.826754532553 |  erot = 22.3098153900619 | edyn = 42.1365699226149 | ebond = 6.97960640299061 | eexcv = 0 | estk = -137.99773588576 | ehbond = -53.4847215013 | exstk = -23.702862481532 | ecoaxstk = 0 | edh = 4.77387492386741 | epot = -203.431838541734 | etot = -161.295268619119
+413900  ekin = 22.5673968307904 |  erot = 21.9867196901197 | edyn = 44.5541165209101 | ebond = 7.77258623172486 | eexcv = 0 | estk = -132.751996312089 | ehbond = -56.2424656636738 | exstk = -25.5303293920274 | ecoaxstk = 0 | edh = 4.8514568979713 | epot = -201.900748238094 | etot = -157.346631717183
+414000  ekin = 21.5359663747687 |  erot = 22.894069919705 | edyn = 44.4300362944736 | ebond = 6.62207897926272 | eexcv = 0 | estk = -132.800844882752 | ehbond = -56.8900215025693 | exstk = -26.1418276401993 | ecoaxstk = 0 | edh = 4.80586837489502 | epot = -204.404746671362 | etot = -159.974710376889
+414100  ekin = 23.4079552474191 |  erot = 22.0123993909862 | edyn = 45.4203546384053 | ebond = 5.91191362687892 | eexcv = 0 | estk = -134.810114012175 | ehbond = -58.1183414637747 | exstk = -23.8280988439552 | ecoaxstk = 0 | edh = 4.88657282934737 | epot = -205.958067863679 | etot = -160.537713225274
+414200  ekin = 22.7145286577664 |  erot = 22.6811238322615 | edyn = 45.3956524900279 | ebond = 6.97401955876254 | eexcv = 0 | estk = -135.224361427324 | ehbond = -59.196589607181 | exstk = -24.7031416493756 | ecoaxstk = 0 | edh = 4.89532051094956 | epot = -207.254752614168 | etot = -161.85910012414
+414300  ekin = 22.2148011194144 |  erot = 24.7264310825226 | edyn = 46.941232201937 | ebond = 7.2223209557407 | eexcv = 0 | estk = -137.303996466873 | ehbond = -55.0188279840511 | exstk = -26.1269914542161 | ecoaxstk = 0 | edh = 4.87031987765757 | epot = -206.357175071742 | etot = -159.415942869805
+414400  ekin = 19.5719878386376 |  erot = 22.056112880358 | edyn = 41.6281007189956 | ebond = 7.45114369743385 | eexcv = 0 | estk = -133.474973786005 | ehbond = -57.2117353172067 | exstk = -25.8590046916798 | ecoaxstk = 0 | edh = 4.82266325170646 | epot = -204.271906845751 | etot = -162.643806126755
+414500  ekin = 21.4820334766107 |  erot = 19.190806734855 | edyn = 40.6728402114657 | ebond = 6.98220290334969 | eexcv = 0 | estk = -136.254481831956 | ehbond = -58.973920175553 | exstk = -25.8933828273307 | ecoaxstk = 0 | edh = 4.86814402792293 | epot = -209.271437903568 | etot = -168.598597692102
+414600  ekin = 21.4630092506683 |  erot = 22.5203181630373 | edyn = 43.9833274137055 | ebond = 7.07661130946205 | eexcv = 0 | estk = -139.412726160355 | ehbond = -58.1441189003952 | exstk = -25.2013507851836 | ecoaxstk = 0 | edh = 4.86612189912393 | epot = -210.815462637348 | etot = -166.832135223643
+414700  ekin = 19.9634755234039 |  erot = 21.8971132805152 | edyn = 41.8605888039192 | ebond = 5.61011574485374 | eexcv = 0 | estk = -136.560462198159 | ehbond = -59.5443422884685 | exstk = -24.7518339428117 | ecoaxstk = 0 | edh = 4.86420330326765 | epot = -210.382319381317 | etot = -168.521730577398
+414800  ekin = 20.159139410241 |  erot = 21.1074054396978 | edyn = 41.2665448499388 | ebond = 6.52992033828864 | eexcv = 0 | estk = -140.332983999448 | ehbond = -57.0910654761272 | exstk = -24.4111734767108 | ecoaxstk = 0 | edh = 4.85204635989042 | epot = -210.453256254107 | etot = -169.186711404168
+414900  ekin = 20.5542204899924 |  erot = 22.1694008627865 | edyn = 42.7236213527789 | ebond = 7.6222038253066 | eexcv = 0 | estk = -138.728909345875 | ehbond = -55.4777564756756 | exstk = -25.2675325518469 | ecoaxstk = 0 | edh = 4.88833472490695 | epot = -206.963659823184 | etot = -164.240038470405
+415000  ekin = 21.7190279576878 |  erot = 21.4149135820198 | edyn = 43.1339415397076 | ebond = 7.6494427670098 | eexcv = 0 | estk = -136.372856386208 | ehbond = -57.6910716864018 | exstk = -24.0899256644095 | ecoaxstk = 0 | edh = 4.86488429859404 | epot = -205.639526671416 | etot = -162.505585131708
+415100  ekin = 20.9355598560833 |  erot = 24.6222775875686 | edyn = 45.557837443652 | ebond = 7.82402096343142 | eexcv = 0 | estk = -133.553511596921 | ehbond = -58.9656766327402 | exstk = -25.5039259936495 | ecoaxstk = 0 | edh = 4.8456163118826 | epot = -205.353476947997 | etot = -159.795639504345
+415200  ekin = 22.4882290462281 |  erot = 20.87740244914 | edyn = 43.3656314953681 | ebond = 7.82876310394686 | eexcv = 0 | estk = -137.348217262098 | ehbond = -59.2398113683934 | exstk = -23.5145784011539 | ecoaxstk = 0 | edh = 4.89731738005982 | epot = -207.376526547639 | etot = -164.010895052271
+415300  ekin = 18.7942603020768 |  erot = 19.9819205168138 | edyn = 38.7761808188905 | ebond = 6.4711426198779 | eexcv = 0 | estk = -138.281081325603 | ehbond = -58.5535337743715 | exstk = -23.4307142103907 | ecoaxstk = 0 | edh = 4.8458724432546 | epot = -208.948314247233 | etot = -170.172133428343
+415400  ekin = 20.5997132129739 |  erot = 20.9816569110687 | edyn = 41.5813701240426 | ebond = 7.78877724556284 | eexcv = 0 | estk = -135.32508238558 | ehbond = -58.4879271895448 | exstk = -27.1096507130082 | ecoaxstk = 0 | edh = 4.80366923550515 | epot = -208.330213807065 | etot = -166.748843683022
+415500  ekin = 21.1899511625782 |  erot = 20.6129784578007 | edyn = 41.8029296203789 | ebond = 7.38912904311085 | eexcv = 0 | estk = -136.176797164685 | ehbond = -56.0068307863877 | exstk = -25.6661435358807 | ecoaxstk = 0 | edh = 4.77503565760925 | epot = -205.685606786233 | etot = -163.882677165854
+415600  ekin = 22.4000151442946 |  erot = 23.0535072800086 | edyn = 45.4535224243032 | ebond = 7.0883756453325 | eexcv = 0 | estk = -137.918060118986 | ehbond = -56.0035775681746 | exstk = -25.678766435671 | ecoaxstk = 0 | edh = 4.81440987833902 | epot = -207.697618599161 | etot = -162.244096174857
+415700  ekin = 19.5260918696208 |  erot = 19.6104351207353 | edyn = 39.1365269903561 | ebond = 7.32250524629175 | eexcv = 0 | estk = -137.062142718813 | ehbond = -56.7259040424499 | exstk = -25.492136008317 | ecoaxstk = 0 | edh = 4.80522477745975 | epot = -207.152452745829 | etot = -168.015925755473
+415800  ekin = 21.6000367039532 |  erot = 21.0022282446385 | edyn = 42.6022649485917 | ebond = 8.26621624521487 | eexcv = 0 | estk = -137.122282934075 | ehbond = -59.2467913364535 | exstk = -24.8636739993174 | ecoaxstk = 0 | edh = 4.83522710029423 | epot = -208.131304924337 | etot = -165.529039975745
+415900  ekin = 22.2477357229235 |  erot = 23.3655969020684 | edyn = 45.6133326249919 | ebond = 8.78166903471866 | eexcv = 0 | estk = -136.078414269863 | ehbond = -59.1053282504135 | exstk = -26.1891104972214 | ecoaxstk = 0 | edh = 4.73018212535362 | epot = -207.861001857426 | etot = -162.247669232434
+416000  ekin = 22.2052585674658 |  erot = 23.9921841840859 | edyn = 46.1974427515517 | ebond = 6.37278663141139 | eexcv = 0 | estk = -137.672893819758 | ehbond = -56.5154192622931 | exstk = -25.8482036401101 | ecoaxstk = 0 | edh = 4.78897746812622 | epot = -208.874752622623 | etot = -162.677309871072
+416100  ekin = 22.8744885648627 |  erot = 20.8321101728527 | edyn = 43.7065987377154 | ebond = 7.31454773337862 | eexcv = 0 | estk = -139.07606349515 | ehbond = -56.7785217509441 | exstk = -24.0866754230386 | ecoaxstk = 0 | edh = 4.83782432523551 | epot = -207.788888610519 | etot = -164.082289872804
+416200  ekin = 24.7870841063419 |  erot = 23.4897955874744 | edyn = 48.2768796938163 | ebond = 7.26946338330554 | eexcv = 0 | estk = -137.772098277677 | ehbond = -54.6493246135181 | exstk = -24.0396932860645 | ecoaxstk = 0 | edh = 4.87511291126047 | epot = -204.316539882694 | etot = -156.039660188877
+416300  ekin = 21.4889204554984 |  erot = 24.2958301414675 | edyn = 45.7847505969659 | ebond = 6.38605768976605 | eexcv = 0 | estk = -133.916933474204 | ehbond = -54.9326519726681 | exstk = -23.7932538523699 | ecoaxstk = 0 | edh = 4.89263938711766 | epot = -201.364142222358 | etot = -155.579391625392
+416400  ekin = 22.6981912149712 |  erot = 24.7402953692337 | edyn = 47.4384865842049 | ebond = 7.34129859720273 | eexcv = 0 | estk = -136.614052912394 | ehbond = -54.6147961679446 | exstk = -25.9487361871534 | ecoaxstk = 0 | edh = 4.77904351414047 | epot = -205.057243156148 | etot = -157.618756571944
+416500  ekin = 22.482318879409 |  erot = 20.9655943056876 | edyn = 43.4479131850966 | ebond = 7.46449925505356 | eexcv = 0 | estk = -136.444285037724 | ehbond = -56.206534415257 | exstk = -24.2555126014586 | ecoaxstk = 0 | edh = 4.87557788232957 | epot = -204.566254917057 | etot = -161.11834173196
+416600  ekin = 21.5500135920901 |  erot = 18.2960310076134 | edyn = 39.8460445997035 | ebond = 6.40130186879393 | eexcv = 0 | estk = -133.960248221257 | ehbond = -58.3072169903378 | exstk = -24.7393159557795 | ecoaxstk = 0 | edh = 4.92523331810116 | epot = -205.680245980479 | etot = -165.834201380776
+416700  ekin = 20.120713489613 |  erot = 20.2458425218194 | edyn = 40.3665560114324 | ebond = 8.56808389794794 | eexcv = 0 | estk = -138.83574475067 | ehbond = -54.7345783752309 | exstk = -25.4895280197739 | ecoaxstk = 0 | edh = 4.92439813930451 | epot = -205.567369108422 | etot = -165.200813096989
+416800  ekin = 21.009830710033 |  erot = 23.8319819801945 | edyn = 44.8418126902275 | ebond = 6.14151765603506 | eexcv = 0 | estk = -136.833139292791 | ehbond = -58.8044161383973 | exstk = -25.6628631493703 | ecoaxstk = 0 | edh = 4.8002445005894 | epot = -210.358656423935 | etot = -165.516843733707
+416900  ekin = 22.7614704791827 |  erot = 21.3509662025581 | edyn = 44.1124366817408 | ebond = 6.64352230152186 | eexcv = 0 | estk = -139.03380330605 | ehbond = -59.68037760218 | exstk = -23.6685018251353 | ecoaxstk = 0 | edh = 4.83951938978233 | epot = -210.899641042061 | etot = -166.78720436032
+417000  ekin = 20.117815880534 |  erot = 21.4825251423806 | edyn = 41.6003410229146 | ebond = 7.20566220301791 | eexcv = 0 | estk = -137.817384238091 | ehbond = -56.9244789547576 | exstk = -22.7473629012899 | ecoaxstk = 0 | edh = 4.89394285820886 | epot = -205.389621032911 | etot = -163.789280009997
+417100  ekin = 24.3856772775819 |  erot = 22.3647419127017 | edyn = 46.7504191902835 | ebond = 6.22022373652543 | eexcv = 0 | estk = -142.05613831299 | ehbond = -53.9323250186147 | exstk = -22.7782349195657 | ecoaxstk = 0 | edh = 4.82318142416689 | epot = -207.723293090478 | etot = -160.972873900194
+417200  ekin = 20.1399836122295 |  erot = 22.175985148257 | edyn = 42.3159687604865 | ebond = 6.83623510406307 | eexcv = 0 | estk = -135.386670210416 | ehbond = -57.1522939413058 | exstk = -23.855234485402 | ecoaxstk = 0 | edh = 4.76019049146579 | epot = -204.797773041595 | etot = -162.481804281108
+417300  ekin = 21.3641129052471 |  erot = 21.591426641121 | edyn = 42.9555395463681 | ebond = 8.14449904046564 | eexcv = 0 | estk = -137.429576557226 | ehbond = -55.0405475111958 | exstk = -26.0157991990723 | ecoaxstk = 0 | edh = 4.74378048125398 | epot = -205.597643745774 | etot = -162.642104199406
+417400  ekin = 22.3313849538213 |  erot = 21.7476755676292 | edyn = 44.0790605214505 | ebond = 6.79063878653227 | eexcv = 0 | estk = -138.269646506246 | ehbond = -57.058073083199 | exstk = -23.5234477167949 | ecoaxstk = 0 | edh = 4.78716956885527 | epot = -207.273358950852 | etot = -163.194298429401
+417500  ekin = 21.9798637215608 |  erot = 22.3612040304691 | edyn = 44.3410677520299 | ebond = 6.08671380076866 | eexcv = 0 | estk = -139.654207241805 | ehbond = -54.2029556082334 | exstk = -24.3578299820919 | ecoaxstk = 0 | edh = 4.77866432783833 | epot = -207.349614703524 | etot = -163.008546951494
+417600  ekin = 22.1634906782664 |  erot = 23.6700079894501 | edyn = 45.8334986677165 | ebond = 5.62982303032426 | eexcv = 0 | estk = -136.686275967902 | ehbond = -59.2388509258488 | exstk = -24.3147755065085 | ecoaxstk = 0 | edh = 4.76522736660572 | epot = -209.844852003329 | etot = -164.011353335613
+417700  ekin = 21.3304999975096 |  erot = 21.9256215431428 | edyn = 43.2561215406523 | ebond = 6.74944626597464 | eexcv = 0 | estk = -139.011933564647 | ehbond = -56.1604885286279 | exstk = -23.7349328331754 | ecoaxstk = 0 | edh = 4.84760636611 | epot = -207.310302294366 | etot = -164.054180753713
+417800  ekin = 21.0589672000022 |  erot = 21.01849552114 | edyn = 42.0774627211422 | ebond = 6.39834947587161 | eexcv = 0 | estk = -138.972891532182 | ehbond = -54.3386627904647 | exstk = -24.2218763438256 | ecoaxstk = 0 | edh = 4.92314887868334 | epot = -206.211932311918 | etot = -164.134469590775
+417900  ekin = 20.8426040514411 |  erot = 21.5742012967301 | edyn = 42.4168053481712 | ebond = 6.5810688985222 | eexcv = 0 | estk = -137.805112507092 | ehbond = -53.938816812173 | exstk = -25.2014697423303 | ecoaxstk = 0 | edh = 4.93826034770794 | epot = -205.426069815365 | etot = -163.009264467194
+418000  ekin = 22.1983669025205 |  erot = 22.1589436493973 | edyn = 44.3573105519178 | ebond = 5.94599936579356 | eexcv = 0 | estk = -139.320067675871 | ehbond = -57.3231927609012 | exstk = -22.7682327370271 | ecoaxstk = 0 | edh = 4.89543426628576 | epot = -208.57005954172 | etot = -164.212748989802
+418100  ekin = 21.0750632577124 |  erot = 19.850402842782 | edyn = 40.9254661004944 | ebond = 6.28591891941636 | eexcv = 0 | estk = -139.820496651394 | ehbond = -56.1101835124987 | exstk = -23.7957207580515 | ecoaxstk = 0 | edh = 4.9622713981548 | epot = -208.478210604373 | etot = -167.552744503879
+418200  ekin = 22.4202634604287 |  erot = 23.0150821670686 | edyn = 45.4353456274973 | ebond = 6.04671065626723 | eexcv = 0 | estk = -138.060720092529 | ehbond = -56.130376682553 | exstk = -23.004315380048 | ecoaxstk = 0 | edh = 4.98748126918866 | epot = -206.161220229674 | etot = -160.725874602177
+418300  ekin = 21.2102783537259 |  erot = 20.6265117207777 | edyn = 41.8367900745035 | ebond = 5.7989382790248 | eexcv = 0 | estk = -137.256032104159 | ehbond = -54.9914567753784 | exstk = -24.8317603771985 | ecoaxstk = 0 | edh = 4.96484897458835 | epot = -206.315462003122 | etot = -164.478671928619
+418400  ekin = 24.1411995267987 |  erot = 21.1417912469721 | edyn = 45.2829907737707 | ebond = 6.59421342965453 | eexcv = 0 | estk = -138.377723952849 | ehbond = -60.5160767358009 | exstk = -24.1182085008117 | ecoaxstk = 0 | edh = 4.88118795246022 | epot = -211.536607807347 | etot = -166.253617033576
+418500  ekin = 20.962860087461 |  erot = 21.2183711585633 | edyn = 42.1812312460242 | ebond = 7.32795864565174 | eexcv = 0 | estk = -139.03875311119 | ehbond = -57.0223319793896 | exstk = -23.8410870075896 | ecoaxstk = 0 | edh = 4.89131218717764 | epot = -207.68290126534 | etot = -165.501670019316
+418600  ekin = 24.8033832506704 |  erot = 22.5075308715083 | edyn = 47.3109141221787 | ebond = 7.86066940827636 | eexcv = 0 | estk = -140.11418339873 | ehbond = -58.0086905966834 | exstk = -24.7212394098312 | ecoaxstk = 0 | edh = 4.87387423985149 | epot = -210.109569757117 | etot = -162.798655634938
+418700  ekin = 19.2635253060615 |  erot = 21.2774041578023 | edyn = 40.5409294638638 | ebond = 6.37040822375986 | eexcv = 0 | estk = -140.538973699594 | ehbond = -52.0745947800626 | exstk = -24.4361659265584 | ecoaxstk = 0 | edh = 4.87819904463807 | epot = -205.801127137817 | etot = -165.260197673953
+418800  ekin = 22.7533395373362 |  erot = 22.8369216154445 | edyn = 45.5902611527807 | ebond = 6.1376600321302 | eexcv = 0 | estk = -140.177624451659 | ehbond = -57.2581572815319 | exstk = -23.6611552271203 | ecoaxstk = 0 | edh = 4.82642030064711 | epot = -210.132856627534 | etot = -164.542595474754
+418900  ekin = 24.1324666783818 |  erot = 21.1315392962241 | edyn = 45.2640059746059 | ebond = 7.13248695869165 | eexcv = 0 | estk = -137.978529898013 | ehbond = -57.5714650250169 | exstk = -26.5613869489147 | ecoaxstk = 0 | edh = 4.78605583919027 | epot = -210.192839074063 | etot = -164.928833099457
+419000  ekin = 21.7624936207097 |  erot = 21.8388226524998 | edyn = 43.6013162732095 | ebond = 6.45348623512423 | eexcv = 0 | estk = -137.520170004487 | ehbond = -59.7825746269072 | exstk = -24.5173311572863 | ecoaxstk = 0 | edh = 4.76868351313609 | epot = -210.59790604042 | etot = -166.996589767211
+419100  ekin = 21.1637945298737 |  erot = 19.8000712816305 | edyn = 40.9638658115042 | ebond = 7.46799277740814 | eexcv = 0 | estk = -135.745681845253 | ehbond = -58.2763318713991 | exstk = -25.1833692943787 | ecoaxstk = 0 | edh = 4.76751269869721 | epot = -206.969877534926 | etot = -166.006011723422
+419200  ekin = 21.1107423164103 |  erot = 23.0761420176492 | edyn = 44.1868843340595 | ebond = 6.74622908278329 | eexcv = 0 | estk = -136.249461925191 | ehbond = -56.128749308192 | exstk = -23.5161245806789 | ecoaxstk = 0 | edh = 4.75010102060969 | epot = -204.398005710668 | etot = -160.211121376609
+419300  ekin = 22.7313512621438 |  erot = 20.5348141844602 | edyn = 43.2661654466039 | ebond = 7.78737853225151 | eexcv = 0 | estk = -135.751961190597 | ehbond = -53.7247959530586 | exstk = -24.6664082052022 | ecoaxstk = 0 | edh = 4.74417587939917 | epot = -201.611610937207 | etot = -158.345445490603
+419400  ekin = 21.1202109945068 |  erot = 23.2332776692781 | edyn = 44.3534886637849 | ebond = 6.27325313469705 | eexcv = 0 | estk = -135.213508595183 | ehbond = -57.383335150963 | exstk = -26.8774022544255 | ecoaxstk = 0 | edh = 4.70690166200172 | epot = -208.494091203873 | etot = -164.140602540088
+419500  ekin = 22.1182355609065 |  erot = 24.2092614248528 | edyn = 46.3274969857593 | ebond = 6.170171385493 | eexcv = 0 | estk = -137.439112897342 | ehbond = -57.2900060449058 | exstk = -22.5320361975953 | ecoaxstk = 0 | edh = 4.84890702573738 | epot = -206.242076728613 | etot = -159.914579742853
+419600  ekin = 20.7383593727932 |  erot = 23.7723093155911 | edyn = 44.5106686883842 | ebond = 7.70896923716517 | eexcv = 0 | estk = -135.576940986517 | ehbond = -54.7982607254915 | exstk = -24.3576690271392 | ecoaxstk = 0 | edh = 4.94604860288333 | epot = -202.077852899099 | etot = -157.567184210715
+419700  ekin = 23.6298736726959 |  erot = 21.8637634506733 | edyn = 45.4936371233692 | ebond = 6.59175520954832 | eexcv = 0 | estk = -137.716013931399 | ehbond = -51.8072501413688 | exstk = -25.3578828694204 | ecoaxstk = 0 | edh = 4.98465845440584 | epot = -203.304733278234 | etot = -157.811096154865
+419800  ekin = 22.7702202703687 |  erot = 23.894760880938 | edyn = 46.6649811513067 | ebond = 7.99282162908815 | eexcv = 0 | estk = -133.508228622462 | ehbond = -56.902630109657 | exstk = -23.3238850379947 | ecoaxstk = 0 | edh = 5.13058340139141 | epot = -200.611338739634 | etot = -153.946357588328
+419900  ekin = 23.8622502420911 |  erot = 24.3918727957396 | edyn = 48.2541230378308 | ebond = 7.18342417781537 | eexcv = 0 | estk = -136.814294247811 | ehbond = -55.7784081808221 | exstk = -23.6614780657125 | ecoaxstk = 0 | edh = 5.0390728505276 | epot = -204.031683466003 | etot = -155.777560428172
+420000  ekin = 22.599582690469 |  erot = 24.463857847128 | edyn = 47.0634405375969 | ebond = 8.22165456896442 | eexcv = 0 | estk = -134.502582274567 | ehbond = -56.4297154339334 | exstk = -23.6918660767322 | ecoaxstk = 0 | edh = 4.85650220766644 | epot = -201.546007008602 | etot = -154.482566471005
+420100  ekin = 21.9891041352884 |  erot = 21.3582298116026 | edyn = 43.347333946891 | ebond = 7.86915662722828 | eexcv = 0 | estk = -133.526131165564 | ehbond = -57.7768526181793 | exstk = -25.2638144895803 | ecoaxstk = 0 | edh = 4.85618905958095 | epot = -203.841452586515 | etot = -160.494118639624
+420200  ekin = 23.4705815302797 |  erot = 23.1020001776861 | edyn = 46.5725817079657 | ebond = 7.57152162280921 | eexcv = 0 | estk = -135.548310909452 | ehbond = -57.6692598131984 | exstk = -23.5962559061268 | ecoaxstk = 0 | edh = 4.79823226416594 | epot = -204.444072741802 | etot = -157.871491033836
+420300  ekin = 24.1139086339285 |  erot = 23.7586972635252 | edyn = 47.8726058974537 | ebond = 5.89946518635424 | eexcv = 0 | estk = -134.702589061497 | ehbond = -58.7018564771071 | exstk = -24.6415351039344 | ecoaxstk = 0 | edh = 4.78786050355474 | epot = -207.35865495263 | etot = -159.486049055176
+420400  ekin = 23.6673212122496 |  erot = 22.8921539945425 | edyn = 46.5594752067921 | ebond = 6.84256784425118 | eexcv = 0 | estk = -137.223783565174 | ehbond = -55.4053114435314 | exstk = -25.3183019817958 | ecoaxstk = 0 | edh = 4.83658254264852 | epot = -206.268246603602 | etot = -159.70877139681
+420500  ekin = 24.2065813869873 |  erot = 23.5206296630074 | edyn = 47.7272110499948 | ebond = 7.04993430861558 | eexcv = 0 | estk = -137.989038812896 | ehbond = -56.3827230400979 | exstk = -25.1802665613292 | ecoaxstk = 0 | edh = 4.79077166018249 | epot = -207.711322445525 | etot = -159.98411139553
+420600  ekin = 21.430609283661 |  erot = 22.1985140738141 | edyn = 43.6291233574751 | ebond = 7.50357200892485 | eexcv = 0 | estk = -135.560836861139 | ehbond = -55.6433453935284 | exstk = -25.8115126492834 | ecoaxstk = 0 | edh = 4.6226857835881 | epot = -204.889437111438 | etot = -161.260313753963
+420700  ekin = 21.0913513127548 |  erot = 21.2304963379127 | edyn = 42.3218476506675 | ebond = 6.34061279278984 | eexcv = 0 | estk = -135.65061809993 | ehbond = -58.0322703838072 | exstk = -25.0068566843219 | ecoaxstk = 0 | edh = 4.64711047391798 | epot = -207.702021901352 | etot = -165.380174250684
+420800  ekin = 22.518027654386 |  erot = 21.5632648772894 | edyn = 44.0812925316754 | ebond = 8.04307981740294 | eexcv = 0 | estk = -134.480131179074 | ehbond = -57.454914822847 | exstk = -25.8916243427782 | ecoaxstk = 0 | edh = 4.7053207258801 | epot = -205.078269801416 | etot = -160.996977269741
+420900  ekin = 23.1871515076809 |  erot = 22.3835682822703 | edyn = 45.5707197899511 | ebond = 6.77721904747452 | eexcv = 0 | estk = -136.327531461561 | ehbond = -56.030761522016 | exstk = -25.9964616645242 | ecoaxstk = 0 | edh = 4.6936087588192 | epot = -206.883926841808 | etot = -161.313207051857
+421000  ekin = 21.8787228949431 |  erot = 22.32203867118 | edyn = 44.2007615661231 | ebond = 6.38362698888903 | eexcv = 0 | estk = -134.669964257576 | ehbond = -59.5664406260852 | exstk = -23.8286448820376 | ecoaxstk = 0 | edh = 4.79928557336211 | epot = -206.882137203448 | etot = -162.681375637325
+421100  ekin = 24.2246006696423 |  erot = 20.3842737390884 | edyn = 44.6088744087307 | ebond = 7.23935446118418 | eexcv = 0 | estk = -135.976659176765 | ehbond = -55.7404677236165 | exstk = -25.6657446431249 | ecoaxstk = 0 | edh = 4.77343076620347 | epot = -205.370086316119 | etot = -160.761211907389
+421200  ekin = 23.6104295651759 |  erot = 23.3996243554772 | edyn = 47.010053920653 | ebond = 6.68531561093763 | eexcv = 0 | estk = -136.438009073939 | ehbond = -56.1948763742808 | exstk = -26.3395939666832 | ecoaxstk = 0 | edh = 4.79326725839035 | epot = -207.493896545575 | etot = -160.483842624922
+421300  ekin = 24.1220261257992 |  erot = 21.9920978278423 | edyn = 46.1141239536414 | ebond = 7.00353389751998 | eexcv = 0 | estk = -137.654602312609 | ehbond = -54.3420816991218 | exstk = -25.1286652986519 | ecoaxstk = 0 | edh = 4.93788115366331 | epot = -205.183934259199 | etot = -159.069810305558
+421400  ekin = 25.1961674985047 |  erot = 23.0917767320538 | edyn = 48.2879442305586 | ebond = 5.84242156085258 | eexcv = 0 | estk = -137.273404199554 | ehbond = -58.6808272074274 | exstk = -25.8242052607215 | ecoaxstk = 0 | edh = 4.90460051348315 | epot = -211.031414593367 | etot = -162.743470362808
+421500  ekin = 22.3672275514899 |  erot = 20.1941134657159 | edyn = 42.5613410172058 | ebond = 7.2542694726638 | eexcv = 0 | estk = -140.398589691634 | ehbond = -55.3915193613855 | exstk = -24.8463300413076 | ecoaxstk = 0 | edh = 4.93291681913508 | epot = -208.449252802529 | etot = -165.887911785323
+421600  ekin = 21.0397779181788 |  erot = 23.1954710460524 | edyn = 44.2352489642312 | ebond = 5.94796597752028 | eexcv = 0.0469447852921132 | estk = -139.601568981168 | ehbond = -56.5426297668218 | exstk = -24.3195176501438 | ecoaxstk = 0 | edh = 4.94751498052847 | epot = -209.521290654793 | etot = -165.286041690562
+421700  ekin = 21.1187262123848 |  erot = 22.2425904821794 | edyn = 43.3613166945641 | ebond = 6.10444523333252 | eexcv = 0 | estk = -136.164551597169 | ehbond = -56.5377544730112 | exstk = -24.763813467937 | ecoaxstk = 0 | edh = 4.90411280892641 | epot = -206.457561495858 | etot = -163.096244801294
+421800  ekin = 21.5098453627387 |  erot = 21.9125224355948 | edyn = 43.4223677983334 | ebond = 7.14482340618692 | eexcv = 0 | estk = -137.693311598433 | ehbond = -55.3493091643903 | exstk = -25.435783724283 | ecoaxstk = 0 | edh = 4.9099979233864 | epot = -206.423583157533 | etot = -163.0012153592
+421900  ekin = 24.7730252267482 |  erot = 20.3844006853233 | edyn = 45.1574259120715 | ebond = 6.40362053087208 | eexcv = 0 | estk = -140.631512197318 | ehbond = -55.6295327258203 | exstk = -23.6705171502347 | ecoaxstk = 0 | edh = 4.88402140959411 | epot = -208.643920132906 | etot = -163.486494220835
+422000  ekin = 21.6336495522344 |  erot = 20.235431396611 | edyn = 41.8690809488455 | ebond = 6.34164963177211 | eexcv = 0.078870547831933 | estk = -135.735218733312 | ehbond = -54.0918719336233 | exstk = -24.856090548862 | ecoaxstk = 0 | edh = 4.84633239835802 | epot = -203.416328637835 | etot = -161.54724768899
+422100  ekin = 22.7422829715697 |  erot = 21.9808496684129 | edyn = 44.7231326399826 | ebond = 6.92838538547332 | eexcv = 0 | estk = -137.518693998136 | ehbond = -55.9406500221307 | exstk = -24.4162604643077 | ecoaxstk = 0 | edh = 4.85762041776951 | epot = -206.089598681331 | etot = -161.366466041349
+422200  ekin = 21.5013756662056 |  erot = 24.6991172291464 | edyn = 46.200492895352 | ebond = 7.62514312633358 | eexcv = 0 | estk = -139.890324599721 | ehbond = -57.8556279020989 | exstk = -23.6530367470466 | ecoaxstk = 0 | edh = 4.91743262452026 | epot = -208.856413498013 | etot = -162.655920602661
+422300  ekin = 22.3892575165811 |  erot = 20.3751285843453 | edyn = 42.7643861009264 | ebond = 6.8331049842733 | eexcv = 0 | estk = -134.60654224928 | ehbond = -55.5128358415977 | exstk = -25.5149861256055 | ecoaxstk = 0 | edh = 4.8217442741834 | epot = -203.979514958026 | etot = -161.2151288571
+422400  ekin = 23.0335252566058 |  erot = 20.0622189312488 | edyn = 43.0957441878545 | ebond = 7.4643820231444 | eexcv = 0 | estk = -142.4603132588 | ehbond = -51.1689971869154 | exstk = -25.3112334459312 | ecoaxstk = 0 | edh = 5.01495569539958 | epot = -206.461206173103 | etot = -163.365461985248
+422500  ekin = 22.4186312915941 |  erot = 22.6340080781291 | edyn = 45.0526393697232 | ebond = 5.58754053841438 | eexcv = 0 | estk = -137.94981333709 | ehbond = -53.9496356431055 | exstk = -24.3537101218554 | ecoaxstk = 0 | edh = 5.04489727213806 | epot = -205.620721291499 | etot = -160.568081921775
+422600  ekin = 21.3669768890907 |  erot = 23.3881415195421 | edyn = 44.7551184086328 | ebond = 7.08464535991982 | eexcv = 0 | estk = -138.032204957631 | ehbond = -56.3783428215302 | exstk = -24.3527616729554 | ecoaxstk = 0 | edh = 4.99968636119263 | epot = -206.678977731004 | etot = -161.923859322371
+422700  ekin = 21.7848962212017 |  erot = 21.9158155722812 | edyn = 43.7007117934829 | ebond = 7.58903589408317 | eexcv = 0 | estk = -139.347327723072 | ehbond = -57.4946007959589 | exstk = -24.156190055494 | ecoaxstk = 0 | edh = 5.1221226469875 | epot = -208.286960033454 | etot = -164.586248239971
+422800  ekin = 20.6837577197941 |  erot = 21.4538295338198 | edyn = 42.1375872536139 | ebond = 7.0821326854473 | eexcv = 0 | estk = -139.570265381151 | ehbond = -55.5835502201705 | exstk = -24.0339595000387 | ecoaxstk = 0 | edh = 5.11781227753857 | epot = -206.987830138374 | etot = -164.85024288476
+422900  ekin = 22.6485230461697 |  erot = 22.7488573567723 | edyn = 45.397380402942 | ebond = 7.70815102251298 | eexcv = 0 | estk = -137.128057448478 | ehbond = -55.9830501304208 | exstk = -23.2703838353267 | ecoaxstk = 0 | edh = 5.07810286505086 | epot = -203.595237526662 | etot = -158.19785712372
+423000  ekin = 22.3783254956161 |  erot = 22.924360680449 | edyn = 45.3026861760652 | ebond = 6.98753359074612 | eexcv = 0 | estk = -138.396241368145 | ehbond = -59.02051172781 | exstk = -23.0942815981644 | ecoaxstk = 0 | edh = 4.99622498613535 | epot = -208.527276117238 | etot = -163.224589941173
+423100  ekin = 22.2470871991416 |  erot = 20.2771193543329 | edyn = 42.5242065534745 | ebond = 6.96995066172353 | eexcv = 0 | estk = -137.714683620204 | ehbond = -55.1557274319213 | exstk = -24.6146567346242 | ecoaxstk = 0 | edh = 4.89926027756086 | epot = -205.615856847465 | etot = -163.09165029399
+423200  ekin = 22.5328964531276 |  erot = 20.0515646779034 | edyn = 42.5844611310309 | ebond = 5.89752343018893 | eexcv = 0 | estk = -137.697531654491 | ehbond = -56.5272777049426 | exstk = -23.1858256250066 | ecoaxstk = 0 | edh = 4.85581860467229 | epot = -206.657292949579 | etot = -164.072831818548
+423300  ekin = 23.8159346981605 |  erot = 23.5201051100295 | edyn = 47.33603980819 | ebond = 7.72334832788215 | eexcv = 0 | estk = -136.955095264193 | ehbond = -57.0495474431579 | exstk = -24.9552984870964 | ecoaxstk = 0 | edh = 4.74793243241036 | epot = -206.488660434155 | etot = -159.152620625965
+423400  ekin = 21.4365213987772 |  erot = 22.8526253802682 | edyn = 44.2891467790454 | ebond = 6.35665388560763 | eexcv = 0 | estk = -136.413746771392 | ehbond = -57.2522577922495 | exstk = -25.3850282313586 | ecoaxstk = 0 | edh = 4.69304343438349 | epot = -208.001335475009 | etot = -163.712188695963
+423500  ekin = 20.6941727758729 |  erot = 24.4117638799163 | edyn = 45.1059366557892 | ebond = 6.93660249309486 | eexcv = 0 | estk = -136.882397332822 | ehbond = -58.370167217582 | exstk = -24.0036497006003 | ecoaxstk = 0 | edh = 4.73331900317725 | epot = -207.586292754732 | etot = -162.480356098943
+423600  ekin = 22.5718686626305 |  erot = 20.4522466403019 | edyn = 43.0241153029324 | ebond = 6.81386064821229 | eexcv = 0 | estk = -137.303913502713 | ehbond = -55.707885869075 | exstk = -26.6797102477829 | ecoaxstk = 0 | edh = 4.65808851504421 | epot = -208.219560456315 | etot = -165.195445153383
+423700  ekin = 22.1725290403777 |  erot = 23.0873291147598 | edyn = 45.2598581551375 | ebond = 5.92573865688015 | eexcv = 0 | estk = -136.970526514169 | ehbond = -57.5749972623601 | exstk = -24.8462841006759 | ecoaxstk = 0 | edh = 4.69480248552701 | epot = -208.771266734798 | etot = -163.511408579661
+423800  ekin = 22.2894726037159 |  erot = 22.3178896938357 | edyn = 44.6073622975516 | ebond = 7.53133499079355 | eexcv = 0 | estk = -138.657224148161 | ehbond = -57.238475648086 | exstk = -25.0910743627408 | ecoaxstk = 0 | edh = 4.71500037632894 | epot = -208.740438791866 | etot = -164.133076494314
+423900  ekin = 23.2915969807634 |  erot = 23.3446012858775 | edyn = 46.636198266641 | ebond = 7.35386403103282 | eexcv = 0 | estk = -139.228400558495 | ehbond = -53.1890105490813 | exstk = -25.8311582832952 | ecoaxstk = 0 | edh = 4.70619474952248 | epot = -206.188510610316 | etot = -159.552312343675
+424000  ekin = 22.6562429080628 |  erot = 24.7048882241105 | edyn = 47.3611311321733 | ebond = 6.6393525403508 | eexcv = 0 | estk = -135.419416183043 | ehbond = -54.9642685985676 | exstk = -24.2031264064086 | ecoaxstk = 0 | edh = 4.79739250768687 | epot = -203.150066139981 | etot = -155.788935007808
+424100  ekin = 22.6821848189761 |  erot = 23.2425363456758 | edyn = 45.9247211646519 | ebond = 7.27418821157266 | eexcv = 0 | estk = -133.358734150818 | ehbond = -58.9980949385291 | exstk = -23.530760550013 | ecoaxstk = 0 | edh = 4.84784228882086 | epot = -203.765559138966 | etot = -157.840837974314
+424200  ekin = 20.4802131357675 |  erot = 22.5834707459337 | edyn = 43.0636838817011 | ebond = 6.94238929185886 | eexcv = 0 | estk = -139.446528451483 | ehbond = -53.0436271874653 | exstk = -23.469114950521 | ecoaxstk = 0 | edh = 4.89313868165251 | epot = -204.123742615958 | etot = -161.060058734257
+424300  ekin = 21.2001674220579 |  erot = 22.054458186889 | edyn = 43.2546256089468 | ebond = 5.63201568572127 | eexcv = 0 | estk = -136.191254899984 | ehbond = -57.0667295046218 | exstk = -24.6686560057199 | ecoaxstk = 0 | edh = 4.83071096393198 | epot = -207.463913760672 | etot = -164.209288151726
+424400  ekin = 21.7462192412072 |  erot = 21.6313134607188 | edyn = 43.377532701926 | ebond = 7.02958899575718 | eexcv = 0 | estk = -137.465663459431 | ehbond = -57.5000065905521 | exstk = -25.6093657234128 | ecoaxstk = 0 | edh = 4.84033701284297 | epot = -208.705109764795 | etot = -165.327577062869
+424500  ekin = 22.5671653068099 |  erot = 23.2031502357481 | edyn = 45.770315542558 | ebond = 7.48901930878125 | eexcv = 0 | estk = -141.637902810938 | ehbond = -56.2772160320953 | exstk = -24.7517375456184 | ecoaxstk = 0 | edh = 4.89041395718831 | epot = -210.287423122682 | etot = -164.517107580124
+424600  ekin = 20.4388023933972 |  erot = 21.5034066719255 | edyn = 41.9422090653227 | ebond = 7.0631069573221 | eexcv = 0 | estk = -139.641128289849 | ehbond = -55.3662353440275 | exstk = -24.1920719546984 | ecoaxstk = 0 | edh = 4.9152477018786 | epot = -207.221080929374 | etot = -165.278871864051
+424700  ekin = 23.4061922252698 |  erot = 19.9555554880712 | edyn = 43.361747713341 | ebond = 5.91342105641526 | eexcv = 0 | estk = -136.487628349124 | ehbond = -57.1621478962199 | exstk = -24.2937232628847 | ecoaxstk = 0 | edh = 4.95797115696901 | epot = -207.072107294844 | etot = -163.710359581503
+424800  ekin = 20.1087827271499 |  erot = 25.2607516639443 | edyn = 45.3695343910942 | ebond = 7.1545754665762 | eexcv = 0 | estk = -139.276886793581 | ehbond = -52.5906966658513 | exstk = -25.1933265639904 | ecoaxstk = 0 | edh = 4.9387911546175 | epot = -204.967543402229 | etot = -159.598009011135
+424900  ekin = 24.0753861873273 |  erot = 21.8128728624837 | edyn = 45.888259049811 | ebond = 7.90970944989858 | eexcv = 0 | estk = -138.181840584454 | ehbond = -52.2130913577869 | exstk = -25.0693213018161 | ecoaxstk = 0 | edh = 4.87781830047719 | epot = -202.676725493682 | etot = -156.788466443871
+425000  ekin = 24.6123723706725 |  erot = 23.0688569256618 | edyn = 47.6812292963343 | ebond = 6.1317095281957 | eexcv = 0 | estk = -137.895894047011 | ehbond = -53.5913151077455 | exstk = -24.6384401385986 | ecoaxstk = 0 | edh = 4.97161023373329 | epot = -205.022329531426 | etot = -157.341100235092
+425100  ekin = 23.213769551897 |  erot = 22.6846825741476 | edyn = 45.8984521260446 | ebond = 7.7534003510117 | eexcv = 0 | estk = -137.565336748279 | ehbond = -51.738268521507 | exstk = -24.2747859115607 | ecoaxstk = 0 | edh = 4.91995948176079 | epot = -200.905031348574 | etot = -155.00657922253
+425200  ekin = 24.4037681943073 |  erot = 24.3869344928254 | edyn = 48.7907026871327 | ebond = 6.4674918177093 | eexcv = 0 | estk = -139.3973469471 | ehbond = -54.6282297299457 | exstk = -24.8793609013841 | ecoaxstk = 0 | edh = 4.87224526099267 | epot = -207.565200499728 | etot = -158.774497812595
+425300  ekin = 21.9187425946603 |  erot = 22.2353452899217 | edyn = 44.154087884582 | ebond = 7.83441726386747 | eexcv = 0 | estk = -140.433402072446 | ehbond = -54.5368924849355 | exstk = -24.3252514581998 | ecoaxstk = 0 | edh = 4.95086087494439 | epot = -206.51026787677 | etot = -162.356179992188
+425400  ekin = 21.7940397185654 |  erot = 21.9236338040674 | edyn = 43.7176735226328 | ebond = 7.02538432083139 | eexcv = 0 | estk = -137.705475528463 | ehbond = -55.502322315515 | exstk = -24.6124956949793 | ecoaxstk = 0 | edh = 4.88623628895171 | epot = -205.908672929175 | etot = -162.190999406542
+425500  ekin = 21.8814698268713 |  erot = 24.2105446736915 | edyn = 46.0920145005628 | ebond = 7.33635660703164 | eexcv = 0 | estk = -140.251728939439 | ehbond = -54.5341935812975 | exstk = -24.3529723433944 | ecoaxstk = 0 | edh = 4.86696733035785 | epot = -206.935570926741 | etot = -160.843556426178
+425600  ekin = 22.2207581267733 |  erot = 24.6650641896796 | edyn = 46.8858223164529 | ebond = 7.1794624583182 | eexcv = 0 | estk = -139.311098006102 | ehbond = -54.4938123091949 | exstk = -24.3686788301306 | ecoaxstk = 0 | edh = 4.75569484575879 | epot = -206.23843184135 | etot = -159.352609524897
+425700  ekin = 23.9656325786831 |  erot = 20.8557679160004 | edyn = 44.8214004946835 | ebond = 6.07447614214881 | eexcv = 0.0433511956562561 | estk = -139.54725564917 | ehbond = -54.6421691807828 | exstk = -25.0565272143143 | ecoaxstk = 0 | edh = 4.80133709034959 | epot = -208.326787616112 | etot = -163.505387121429
+425800  ekin = 20.7989388548393 |  erot = 21.9725052801811 | edyn = 42.7714441350204 | ebond = 6.64567617420607 | eexcv = 0 | estk = -138.213521957456 | ehbond = -52.4147243699913 | exstk = -24.9306722434368 | ecoaxstk = 0 | edh = 4.81702294393406 | epot = -204.096219452744 | etot = -161.324775317723
+425900  ekin = 19.1635969479499 |  erot = 22.0194270351461 | edyn = 41.1830239830959 | ebond = 6.12514273724512 | eexcv = 0 | estk = -135.659852588946 | ehbond = -56.5514485690908 | exstk = -23.340696274804 | ecoaxstk = 0 | edh = 4.83023749537545 | epot = -204.59661720022 | etot = -163.413593217124
+426000  ekin = 22.4733093707016 |  erot = 22.0648547604259 | edyn = 44.5381641311275 | ebond = 7.90536831305372 | eexcv = 0 | estk = -135.718594545504 | ehbond = -56.7906031516502 | exstk = -24.7345073212797 | ecoaxstk = 0 | edh = 4.72614887144748 | epot = -204.612187833933 | etot = -160.074023702805
+426100  ekin = 19.7788569388341 |  erot = 21.3168816412932 | edyn = 41.0957385801273 | ebond = 7.08409463030953 | eexcv = 0 | estk = -137.229658828181 | ehbond = -55.090906929146 | exstk = -22.6626324633298 | ecoaxstk = 0 | edh = 4.83129182634318 | epot = -203.067811764004 | etot = -161.972073183876
+426200  ekin = 19.0288620040739 |  erot = 21.2630193826979 | edyn = 40.2918813867718 | ebond = 5.8802813262352 | eexcv = 0 | estk = -139.135958642683 | ehbond = -54.2648517061447 | exstk = -24.9061204235772 | ecoaxstk = 0 | edh = 4.86156209449418 | epot = -207.565087351675 | etot = -167.273205964904
+426300  ekin = 20.5032638288144 |  erot = 20.0896707795719 | edyn = 40.5929346083863 | ebond = 7.78608929268423 | eexcv = 0 | estk = -137.87615228608 | ehbond = -58.134063442232 | exstk = -25.6185348840272 | ecoaxstk = 0 | edh = 4.82474824416978 | epot = -209.017913075485 | etot = -168.424978467099
+426400  ekin = 21.5433853246325 |  erot = 22.2571806147598 | edyn = 43.8005659393923 | ebond = 6.6136864535204 | eexcv = 0 | estk = -136.605609463752 | ehbond = -55.2153826340839 | exstk = -23.7680612079282 | ecoaxstk = 0 | edh = 4.82054700763436 | epot = -204.15481984461 | etot = -160.354253905217
+426500  ekin = 19.1791948041074 |  erot = 19.8591198840435 | edyn = 39.0383146881509 | ebond = 6.69342800536637 | eexcv = 0 | estk = -136.398262982099 | ehbond = -55.8238792996294 | exstk = -25.1523627862716 | ecoaxstk = 0 | edh = 4.77179281700192 | epot = -205.909284245632 | etot = -166.870969557481
+426600  ekin = 22.1831777182388 |  erot = 20.886522399928 | edyn = 43.0697001181668 | ebond = 6.98177597529596 | eexcv = 0 | estk = -137.607787481692 | ehbond = -58.1324326549638 | exstk = -23.1435736626092 | ecoaxstk = 0 | edh = 4.714441612561 | epot = -207.187576211408 | etot = -164.117876093241
+426700  ekin = 20.5804215926093 |  erot = 21.1527162354411 | edyn = 41.7331378280504 | ebond = 6.52089522294622 | eexcv = 0 | estk = -137.318601250048 | ehbond = -57.1208705951117 | exstk = -24.7812463426261 | ecoaxstk = 0 | edh = 4.82876656334111 | epot = -207.871056401499 | etot = -166.137918573448
+426800  ekin = 20.9020734968003 |  erot = 23.2377453719777 | edyn = 44.139818868778 | ebond = 6.74670662474527 | eexcv = 0 | estk = -139.381505091472 | ehbond = -59.3921823962378 | exstk = -24.6399418522259 | ecoaxstk = 0 | edh = 4.82947524405941 | epot = -211.837447471131 | etot = -167.697628602353
+426900  ekin = 23.3709206653054 |  erot = 21.7216723221597 | edyn = 45.0925929874652 | ebond = 7.79820932704104 | eexcv = 0 | estk = -139.85471399609 | ehbond = -57.042081864988 | exstk = -23.8159839217385 | ecoaxstk = 0 | edh = 4.84520196024684 | epot = -208.069368495528 | etot = -162.976775508063
+427000  ekin = 22.6318932154521 |  erot = 23.0203401253786 | edyn = 45.6522333408307 | ebond = 8.57354197013287 | eexcv = 0 | estk = -140.501983026628 | ehbond = -57.1118059977483 | exstk = -22.931775455144 | ecoaxstk = 0 | edh = 4.79658274502959 | epot = -207.175439764358 | etot = -161.523206423527
+427100  ekin = 22.6772031088495 |  erot = 22.429368396656 | edyn = 45.1065715055055 | ebond = 7.01531965810015 | eexcv = 0 | estk = -140.081311988832 | ehbond = -55.9646296727163 | exstk = -22.5750885898513 | ecoaxstk = 0 | edh = 4.81351786049691 | epot = -206.792192732803 | etot = -161.685621227297
+427200  ekin = 23.0446006258793 |  erot = 20.8048056097832 | edyn = 43.8494062356625 | ebond = 7.29179780402861 | eexcv = 0 | estk = -136.939970024125 | ehbond = -56.8654453439807 | exstk = -25.2713966770871 | ecoaxstk = 0 | edh = 4.87093521922406 | epot = -206.91407902194 | etot = -163.064672786278
+427300  ekin = 21.6523002399205 |  erot = 19.6385473265007 | edyn = 41.2908475664213 | ebond = 6.64581181609189 | eexcv = 0 | estk = -136.767688159632 | ehbond = -56.8482417238571 | exstk = -24.5806748541112 | ecoaxstk = 0 | edh = 4.9058358313566 | epot = -206.644957090152 | etot = -165.35410952373
+427400  ekin = 22.3945414141513 |  erot = 23.6034813261114 | edyn = 45.9980227402627 | ebond = 7.27069028243682 | eexcv = 0 | estk = -137.897240671566 | ehbond = -54.3054158066371 | exstk = -24.4241066992315 | ecoaxstk = 0 | edh = 4.97251378532062 | epot = -204.383559109677 | etot = -158.385536369415
+427500  ekin = 22.3841796542417 |  erot = 21.6499204428655 | edyn = 44.0341000971072 | ebond = 5.94177988537497 | eexcv = 0 | estk = -139.297539803284 | ehbond = -56.0019008490643 | exstk = -25.2948137490494 | ecoaxstk = 0 | edh = 4.87741588299235 | epot = -209.77505863303 | etot = -165.740958535923
+427600  ekin = 23.3134727828908 |  erot = 23.4852498568784 | edyn = 46.7987226397692 | ebond = 7.40073869146806 | eexcv = 0 | estk = -139.347725883442 | ehbond = -56.6948424724717 | exstk = -24.3830683814721 | ecoaxstk = 0 | edh = 4.91865158907422 | epot = -208.106246456844 | etot = -161.307523817074
+427700  ekin = 23.53560891373 |  erot = 20.6278040472677 | edyn = 44.1634129609977 | ebond = 7.77079581341707 | eexcv = 0 | estk = -139.362326282709 | ehbond = -57.5690177191951 | exstk = -23.7086908019066 | ecoaxstk = 0 | edh = 4.90958316923948 | epot = -207.959655821154 | etot = -163.796242860157
+427800  ekin = 22.7107253884843 |  erot = 23.5934265652839 | edyn = 46.3041519537682 | ebond = 9.20363340798411 | eexcv = 0 | estk = -137.671737311362 | ehbond = -56.8635230276934 | exstk = -23.9631551023693 | ecoaxstk = 0 | edh = 4.84662550740894 | epot = -204.448156526032 | etot = -158.144004572263
+427900  ekin = 23.2989413963963 |  erot = 21.6069622085418 | edyn = 44.9059036049381 | ebond = 8.19801072189343 | eexcv = 0 | estk = -138.802296168389 | ehbond = -54.4677896464883 | exstk = -24.1504442772633 | ecoaxstk = 0 | edh = 4.83704824995684 | epot = -204.38547112029 | etot = -159.479567515352
+428000  ekin = 21.9786623796223 |  erot = 25.5179848196561 | edyn = 47.4966471992784 | ebond = 6.42397000202784 | eexcv = 0 | estk = -135.609040348123 | ehbond = -59.7849133827409 | exstk = -23.439929001055 | ecoaxstk = 0 | edh = 4.86377525584102 | epot = -207.54613747405 | etot = -160.049490274771
+428100  ekin = 21.0193749751713 |  erot = 20.3485870444288 | edyn = 41.3679620196001 | ebond = 7.17787123663473 | eexcv = 0 | estk = -136.225667414458 | ehbond = -56.6264983310065 | exstk = -25.9282012189562 | ecoaxstk = 0 | edh = 4.83206383727314 | epot = -206.770431890513 | etot = -165.402469870913
+428200  ekin = 21.0996022371108 |  erot = 22.8316946303246 | edyn = 43.9312968674354 | ebond = 6.57729896514982 | eexcv = 0 | estk = -136.860852234859 | ehbond = -57.6463638968949 | exstk = -25.9601799869561 | ecoaxstk = 0 | edh = 4.80481086090886 | epot = -209.085286292651 | etot = -165.153989425216
+428300  ekin = 20.6696032288088 |  erot = 21.1769685638122 | edyn = 41.846571792621 | ebond = 6.87789780938161 | eexcv = 0 | estk = -137.712214033302 | ehbond = -57.7584095889875 | exstk = -24.3880596683369 | ecoaxstk = 0 | edh = 4.82524390031726 | epot = -208.155541580928 | etot = -166.308969788307
+428400  ekin = 24.2620938986205 |  erot = 19.6661137988233 | edyn = 43.9282076974438 | ebond = 6.65942237889976 | eexcv = 0 | estk = -139.415186888173 | ehbond = -58.4367226675977 | exstk = -22.4512551648234 | ecoaxstk = 0 | edh = 4.92546628251196 | epot = -208.718276059182 | etot = -164.790068361738
+428500  ekin = 21.270814236913 |  erot = 20.6004210671966 | edyn = 41.8712353041096 | ebond = 7.08329375236248 | eexcv = 0.119896148873049 | estk = -139.499341488908 | ehbond = -56.8829102762965 | exstk = -24.7042688725688 | ecoaxstk = 0 | edh = 4.91189896079795 | epot = -208.97143177574 | etot = -167.10019647163
+428600  ekin = 21.3221857435975 |  erot = 19.7187381662313 | edyn = 41.0409239098287 | ebond = 4.98690631693199 | eexcv = 0 | estk = -138.491120049363 | ehbond = -55.7977941088945 | exstk = -23.0670956064406 | ecoaxstk = 0 | edh = 4.97059305038461 | epot = -207.398510397381 | etot = -166.357586487553
+428700  ekin = 20.4075617875413 |  erot = 21.7102865490321 | edyn = 42.1178483365734 | ebond = 6.26550133474659 | eexcv = 0 | estk = -139.128749395257 | ehbond = -58.9211085554115 | exstk = -23.3537144225873 | ecoaxstk = 0 | edh = 4.95328495419699 | epot = -210.184786084312 | etot = -168.066937747739
+428800  ekin = 20.0550932425218 |  erot = 21.6803992004145 | edyn = 41.7354924429364 | ebond = 8.35097557583287 | eexcv = 0 | estk = -137.907201237265 | ehbond = -54.1967454671723 | exstk = -24.9515022922295 | ecoaxstk = 0 | edh = 4.88266440707597 | epot = -203.821809013758 | etot = -162.086316570822
+428900  ekin = 21.5867071516768 |  erot = 20.258848713642 | edyn = 41.8455558653188 | ebond = 5.55783494741968 | eexcv = 0 | estk = -139.754279376162 | ehbond = -55.9604628106747 | exstk = -23.4891428434514 | ecoaxstk = 0 | edh = 4.91022568598702 | epot = -208.735824396882 | etot = -166.890268531563
+429000  ekin = 22.3038903337154 |  erot = 22.5326579932872 | edyn = 44.8365483270025 | ebond = 6.99983285284537 | eexcv = 0 | estk = -139.14182203981 | ehbond = -58.1331666129927 | exstk = -25.4583399758401 | ecoaxstk = 0 | edh = 4.85352888712998 | epot = -210.879966888668 | etot = -166.043418561665
+429100  ekin = 20.3155200076741 |  erot = 19.7576436749426 | edyn = 40.0731636826166 | ebond = 7.55274990507131 | eexcv = 0 | estk = -138.240621874727 | ehbond = -56.8144277365001 | exstk = -24.3594468570923 | ecoaxstk = 0 | edh = 4.77004026138598 | epot = -207.091706301862 | etot = -167.018542619245
+429200  ekin = 19.4631579455736 |  erot = 21.6768949225665 | edyn = 41.1400528681401 | ebond = 7.1859892448052 | eexcv = 0 | estk = -138.2279363862 | ehbond = -58.436956302255 | exstk = -23.5209952597331 | ecoaxstk = 0 | edh = 4.7823849220577 | epot = -208.217513781325 | etot = -167.077460913185
+429300  ekin = 21.6405562583435 |  erot = 22.7990107186584 | edyn = 44.4395669770019 | ebond = 6.75978711506648 | eexcv = 0 | estk = -135.921699349559 | ehbond = -58.7133208144352 | exstk = -24.3840749567671 | ecoaxstk = 0 | edh = 4.72271415923055 | epot = -207.536593846464 | etot = -163.097026869462
+429400  ekin = 22.7980643257936 |  erot = 21.2538585618389 | edyn = 44.0519228876325 | ebond = 7.20002552037959 | eexcv = 0 | estk = -133.436268352645 | ehbond = -59.0761484179878 | exstk = -25.3257284663986 | ecoaxstk = 0 | edh = 4.79031875988992 | epot = -205.847800956762 | etot = -161.795878069129
+429500  ekin = 24.2656595917747 |  erot = 22.4130718985028 | edyn = 46.6787314902775 | ebond = 6.58788791674573 | eexcv = 0 | estk = -137.391111432711 | ehbond = -59.389761855536 | exstk = -24.9730113998 | ecoaxstk = 0 | edh = 4.78116601705393 | epot = -210.384830754247 | etot = -163.70609926397
+429600  ekin = 20.9264251227375 |  erot = 21.9822386633308 | edyn = 42.9086637860683 | ebond = 7.67650256248017 | eexcv = 0 | estk = -138.833333820345 | ehbond = -59.0046048353142 | exstk = -24.0624134214004 | ecoaxstk = 0 | edh = 4.72847696307242 | epot = -209.495372551507 | etot = -166.586708765439
+429700  ekin = 22.0491460252058 |  erot = 22.1968669980271 | edyn = 44.2460130232328 | ebond = 6.81895493209156 | eexcv = 0 | estk = -136.743316735118 | ehbond = -56.153403120751 | exstk = -25.4473715684907 | ecoaxstk = 0 | edh = 4.73951398306139 | epot = -206.785622509207 | etot = -162.539609485974
+429800  ekin = 23.238326389693 |  erot = 22.8362798589258 | edyn = 46.0746062486188 | ebond = 7.39009505080798 | eexcv = 0 | estk = -137.021595969671 | ehbond = -56.7468025883288 | exstk = -24.8154395553551 | ecoaxstk = 0 | edh = 4.79390433085635 | epot = -206.399838731691 | etot = -160.325232483072
+429900  ekin = 24.7713425991872 |  erot = 23.1195497268796 | edyn = 47.8908923260668 | ebond = 6.0527601881172 | eexcv = 0 | estk = -135.864835437331 | ehbond = -58.3137617436524 | exstk = -24.8051802419049 | ecoaxstk = 0 | edh = 4.66188650447031 | epot = -208.269130730301 | etot = -160.378238404234
+430000  ekin = 23.7359693425934 |  erot = 21.5786725479163 | edyn = 45.3146418905097 | ebond = 6.56757206329067 | eexcv = 0 | estk = -134.059122242961 | ehbond = -56.0900260814833 | exstk = -25.2381374468837 | ecoaxstk = 0 | edh = 4.64841772020739 | epot = -204.17129598783 | etot = -158.856654097321
+430100  ekin = 20.9135839609042 |  erot = 22.3672273781082 | edyn = 43.2808113390123 | ebond = 6.52818775700011 | eexcv = 0 | estk = -136.874159475564 | ehbond = -54.9240579747203 | exstk = -25.0836332002625 | ecoaxstk = 0 | edh = 4.71279942390955 | epot = -205.640863469638 | etot = -162.360052130625
+430200  ekin = 20.8756089544746 |  erot = 21.5983184898687 | edyn = 42.4739274443433 | ebond = 6.62503775261123 | eexcv = 0 | estk = -139.575172197683 | ehbond = -55.3786199688233 | exstk = -24.8590312791531 | ecoaxstk = 0 | edh = 4.89725108527896 | epot = -208.290534607769 | etot = -165.816607163426
+430300  ekin = 20.9833883045165 |  erot = 24.5018416577823 | edyn = 45.4852299622988 | ebond = 7.78170986953869 | eexcv = 0 | estk = -132.748590496064 | ehbond = -59.4404873959387 | exstk = -26.7111257212514 | ecoaxstk = 0 | edh = 4.79986099522348 | epot = -206.318632748492 | etot = -160.833402786193
+430400  ekin = 21.3302414093641 |  erot = 21.3007761690965 | edyn = 42.6310175784606 | ebond = 7.30605470109851 | eexcv = 0 | estk = -135.204948355831 | ehbond = -59.4995504609346 | exstk = -24.6889081009643 | ecoaxstk = 0 | edh = 4.78619006857343 | epot = -207.301162148058 | etot = -164.670144569598
+430500  ekin = 22.0542405607089 |  erot = 21.7003434690028 | edyn = 43.7545840297116 | ebond = 6.31049381550493 | eexcv = 0 | estk = -136.687702713254 | ehbond = -56.13291516744 | exstk = -25.9007853654213 | ecoaxstk = 0 | edh = 4.82129459217606 | epot = -207.589614838434 | etot = -163.835030808722
+430600  ekin = 21.5058335785654 |  erot = 20.4300698585587 | edyn = 41.9359034371241 | ebond = 7.03640670631396 | eexcv = 0 | estk = -137.704415946283 | ehbond = -58.6652103025025 | exstk = -23.6814764311454 | ecoaxstk = 0 | edh = 4.84535377132057 | epot = -208.169342202297 | etot = -166.233438765173
+430700  ekin = 22.4144723035126 |  erot = 22.148724101049 | edyn = 44.5631964045616 | ebond = 6.01963824713348 | eexcv = 0 | estk = -135.497504087958 | ehbond = -59.6480788560972 | exstk = -25.4681183721233 | ecoaxstk = 0 | edh = 4.77712626798333 | epot = -209.816936801062 | etot = -165.2537403965
+430800  ekin = 21.0094689390139 |  erot = 23.1485317929947 | edyn = 44.1580007320086 | ebond = 5.65087686545571 | eexcv = 0 | estk = -134.096853841608 | ehbond = -61.4000985755531 | exstk = -25.6538629945735 | ecoaxstk = 0 | edh = 4.73162678652527 | epot = -210.768311759754 | etot = -166.610311027745
+430900  ekin = 24.2923424180065 |  erot = 21.1341623184587 | edyn = 45.4265047364652 | ebond = 7.21382478252136 | eexcv = 0 | estk = -136.611916487293 | ehbond = -58.5873510542658 | exstk = -25.7598416210307 | ecoaxstk = 0 | edh = 4.71329417792652 | epot = -209.031990202141 | etot = -163.605485465676
+431000  ekin = 21.552050509338 |  erot = 22.3250388239632 | edyn = 43.8770893333011 | ebond = 6.19775142746294 | eexcv = 0 | estk = -137.18975159027 | ehbond = -58.4876298369211 | exstk = -24.1163885408024 | ecoaxstk = 0 | edh = 4.8044020584777 | epot = -208.791616482053 | etot = -164.914527148751
+431100  ekin = 22.7057381257793 |  erot = 23.9042755797774 | edyn = 46.6100137055568 | ebond = 7.38918176797616 | eexcv = 0 | estk = -135.896250551455 | ehbond = -58.4585818843858 | exstk = -25.8884831826423 | ecoaxstk = 0 | edh = 4.79356274641629 | epot = -208.060571104091 | etot = -161.450557398534
+431200  ekin = 21.7386555060117 |  erot = 21.9753676583018 | edyn = 43.7140231643135 | ebond = 6.78867632260348 | eexcv = 0 | estk = -136.794739130061 | ehbond = -57.3050690636369 | exstk = -24.7898323269434 | ecoaxstk = 0 | edh = 4.86843927715531 | epot = -207.232524920882 | etot = -163.518501756568
+431300  ekin = 21.735676203912 |  erot = 21.1584024602777 | edyn = 42.8940786641897 | ebond = 7.41310533618713 | eexcv = 0 | estk = -136.846847460108 | ehbond = -53.6481957006872 | exstk = -24.0470849410664 | ecoaxstk = 0 | edh = 4.91948634846316 | epot = -202.209536417211 | etot = -159.315457753021
+431400  ekin = 23.6177336593818 |  erot = 21.1959607897409 | edyn = 44.8136944491227 | ebond = 6.65653672439 | eexcv = 0 | estk = -133.519256044077 | ehbond = -56.6448333642429 | exstk = -25.9360407610014 | ecoaxstk = 0 | edh = 4.81772569101354 | epot = -204.625867753918 | etot = -159.812173304795
+431500  ekin = 22.7209606499304 |  erot = 20.7981217993614 | edyn = 43.5190824492918 | ebond = 8.06070845500201 | eexcv = 0 | estk = -133.480193465417 | ehbond = -57.8344853123314 | exstk = -25.8997406279416 | ecoaxstk = 0 | edh = 4.70885132962079 | epot = -204.444859621067 | etot = -160.925777171775
+431600  ekin = 21.8838736443743 |  erot = 20.6377279530916 | edyn = 42.5216015974659 | ebond = 5.44064055390715 | eexcv = 0 | estk = -134.635202853383 | ehbond = -56.4376139482504 | exstk = -24.5005108426605 | ecoaxstk = 0 | edh = 4.73177957128844 | epot = -205.400907519098 | etot = -162.879305921632
+431700  ekin = 20.3573675176088 |  erot = 22.8219345708585 | edyn = 43.1793020884672 | ebond = 6.82701018974799 | eexcv = 0 | estk = -134.892045289898 | ehbond = -56.7938275710707 | exstk = -25.3666117881158 | ecoaxstk = 0 | edh = 4.72601825021747 | epot = -205.499456209119 | etot = -162.320154120652
+431800  ekin = 22.5129742721254 |  erot = 21.6264010593671 | edyn = 44.1393753314925 | ebond = 6.70913994322165 | eexcv = 0 | estk = -136.367760637206 | ehbond = -58.5936112440947 | exstk = -26.1475897898527 | ecoaxstk = 0 | edh = 4.69278876843773 | epot = -209.707032959494 | etot = -165.567657628001
+431900  ekin = 22.337747956506 |  erot = 23.1070866974375 | edyn = 45.4448346539435 | ebond = 7.12089807685563 | eexcv = 0 | estk = -137.49973398068 | ehbond = -57.2487199540917 | exstk = -24.1684324057685 | ecoaxstk = 0 | edh = 4.72623590909503 | epot = -207.069752354589 | etot = -161.624917700646
+432000  ekin = 22.0650857766934 |  erot = 22.3135964455003 | edyn = 44.3786822221937 | ebond = 7.35771432228472 | eexcv = 0 | estk = -136.233998012192 | ehbond = -58.489320140126 | exstk = -25.6908414870201 | ecoaxstk = 0 | edh = 4.65480387331649 | epot = -208.401641443737 | etot = -164.022959221543
+432100  ekin = 22.442990060754 |  erot = 22.9868716228924 | edyn = 45.4298616836465 | ebond = 5.37353920836118 | eexcv = 0 | estk = -137.876840555087 | ehbond = -55.6519028298394 | exstk = -24.2028849025269 | ecoaxstk = 0 | edh = 4.75049060958186 | epot = -207.607598469511 | etot = -162.177736785864
+432200  ekin = 20.3176230076017 |  erot = 21.996998209779 | edyn = 42.3146212173807 | ebond = 5.63560500498943 | eexcv = 0 | estk = -137.946887881074 | ehbond = -56.6133723031881 | exstk = -23.7333760072439 | ecoaxstk = 0 | edh = 4.84425814734977 | epot = -207.813773039167 | etot = -165.499151821786
+432300  ekin = 22.7697641977208 |  erot = 23.5434987487352 | edyn = 46.313262946456 | ebond = 7.54423349713166 | eexcv = 0 | estk = -140.865118882287 | ehbond = -56.7271747682485 | exstk = -25.4712357805109 | ecoaxstk = 0 | edh = 4.88217836126757 | epot = -210.637117572648 | etot = -164.323854626192
+432400  ekin = 24.3641282961006 |  erot = 23.0453534711587 | edyn = 47.4094817672593 | ebond = 8.31785663379904 | eexcv = 0 | estk = -135.91381779441 | ehbond = -57.1709049520936 | exstk = -24.2815343216948 | ecoaxstk = 0 | edh = 4.96664272085095 | epot = -204.081757713549 | etot = -156.672275946289
+432500  ekin = 23.3772686367993 |  erot = 23.7465600747925 | edyn = 47.1238287115918 | ebond = 7.0410089212772 | eexcv = 0 | estk = -136.505469759278 | ehbond = -58.5134098933535 | exstk = -23.9301812606522 | ecoaxstk = 0 | edh = 4.92737375438485 | epot = -206.980678237622 | etot = -159.85684952603
+432600  ekin = 21.8401902839727 |  erot = 21.293280226246 | edyn = 43.1334705102187 | ebond = 6.921156839512 | eexcv = 0 | estk = -133.770848933825 | ehbond = -57.6991567135757 | exstk = -23.6000990519468 | ecoaxstk = 0 | edh = 4.87014791431224 | epot = -203.278799945523 | etot = -160.145329435305
+432700  ekin = 22.2141102405705 |  erot = 23.0848820473709 | edyn = 45.2989922879415 | ebond = 9.00536691280231 | eexcv = 0 | estk = -133.278537774512 | ehbond = -55.2125221712721 | exstk = -25.1100474472028 | ecoaxstk = 0 | edh = 4.79560456833967 | epot = -199.800135911845 | etot = -154.501143623903
+432800  ekin = 23.1574844943856 |  erot = 23.2492227892517 | edyn = 46.4067072836373 | ebond = 7.53461468955344 | eexcv = 0 | estk = -135.290776125289 | ehbond = -58.7361743466275 | exstk = -23.4991305286246 | ecoaxstk = 0 | edh = 4.83467433352018 | epot = -205.156791977467 | etot = -158.75008469383
+432900  ekin = 24.9587178143082 |  erot = 24.9278581610285 | edyn = 49.8865759753367 | ebond = 7.5291914209278 | eexcv = 0 | estk = -139.820299688626 | ehbond = -56.0314558757774 | exstk = -25.1976290057936 | ecoaxstk = 0 | edh = 4.83489177548864 | epot = -208.685301373781 | etot = -158.798725398444
+433000  ekin = 22.2644911133241 |  erot = 23.7994616025035 | edyn = 46.0639527158277 | ebond = 7.13360972503627 | eexcv = 0 | estk = -134.191642721481 | ehbond = -58.1934349089102 | exstk = -24.8817209743819 | ecoaxstk = 0 | edh = 4.7759228222081 | epot = -205.357266057529 | etot = -159.293313341701
+433100  ekin = 20.6519648008482 |  erot = 20.8157258499029 | edyn = 41.4676906507511 | ebond = 6.88891426538942 | eexcv = 0 | estk = -135.896561958009 | ehbond = -56.4441068075142 | exstk = -25.2856068054946 | ecoaxstk = 0 | edh = 4.83671649721332 | epot = -205.900644808415 | etot = -164.432954157664
+433200  ekin = 23.4947734925321 |  erot = 21.3342364784263 | edyn = 44.8290099709584 | ebond = 7.46376873185131 | eexcv = 0 | estk = -138.397901196797 | ehbond = -52.2083892296805 | exstk = -24.9974473625122 | ecoaxstk = 0 | edh = 4.85407157110295 | epot = -203.285897486035 | etot = -158.456887515077
+433300  ekin = 21.5846601506815 |  erot = 23.1753727053116 | edyn = 44.7600328559931 | ebond = 6.63117005024225 | eexcv = 0 | estk = -135.026650172261 | ehbond = -58.9329448019625 | exstk = -25.1823475073178 | ecoaxstk = 0 | edh = 4.78080016628492 | epot = -207.729972265015 | etot = -162.969939409022
+433400  ekin = 23.8660043519792 |  erot = 20.9589688605191 | edyn = 44.8249732124983 | ebond = 5.58306435353702 | eexcv = 0 | estk = -137.070512711737 | ehbond = -58.4735453556781 | exstk = -25.3476239815696 | ecoaxstk = 0 | edh = 4.73645173879411 | epot = -210.572165956654 | etot = -165.747192744155
+433500  ekin = 22.1882775261661 |  erot = 24.232942635802 | edyn = 46.4212201619682 | ebond = 4.63439720794037 | eexcv = 0 | estk = -136.103245136973 | ehbond = -57.8337851800793 | exstk = -25.7322118551811 | ecoaxstk = 0 | edh = 4.7642463428343 | epot = -210.270598621458 | etot = -163.84937845949
+433600  ekin = 22.7242187401689 |  erot = 20.8276258871592 | edyn = 43.551844627328 | ebond = 6.31219945673827 | eexcv = 0 | estk = -134.68683603639 | ehbond = -60.1819618624415 | exstk = -26.4829803324648 | ecoaxstk = 0 | edh = 4.7117623507982 | epot = -210.327816423759 | etot = -166.775971796431
+433700  ekin = 21.4537733751142 |  erot = 20.6246685412628 | edyn = 42.078441916377 | ebond = 8.07800656852896 | eexcv = 0 | estk = -136.539174995601 | ehbond = -56.5668921938411 | exstk = -26.6531365183015 | ecoaxstk = 0 | edh = 4.83324675853591 | epot = -206.847950380678 | etot = -164.769508464301
+433800  ekin = 20.8854820030616 |  erot = 21.3482484950916 | edyn = 42.2337304981532 | ebond = 7.02159597840754 | eexcv = 0 | estk = -138.564559150899 | ehbond = -57.6367159485765 | exstk = -25.5856783629803 | ecoaxstk = 0 | edh = 4.84395619607912 | epot = -209.921401287969 | etot = -167.687670789816
+433900  ekin = 20.3223065334824 |  erot = 20.6553533568925 | edyn = 40.9776598903749 | ebond = 6.6706680810629 | eexcv = 0.00502321805367772 | estk = -137.553839396175 | ehbond = -58.579329564652 | exstk = -25.6452512810096 | ecoaxstk = 0 | edh = 4.8552517331948 | epot = -210.247477209526 | etot = -169.269817319151
+434000  ekin = 20.4536819912759 |  erot = 23.2168874754204 | edyn = 43.6705694666963 | ebond = 6.75968458249102 | eexcv = 0 | estk = -136.18721622972 | ehbond = -57.0710440308359 | exstk = -26.2568535802603 | ecoaxstk = 0 | edh = 4.79957414221999 | epot = -207.955855116105 | etot = -164.285285649409
+434100  ekin = 21.6593969161826 |  erot = 22.3815012386869 | edyn = 44.0408981548695 | ebond = 7.01019898699372 | eexcv = 0 | estk = -134.231308856485 | ehbond = -57.0503507255939 | exstk = -24.9838868542852 | ecoaxstk = 0 | edh = 4.79873098692532 | epot = -204.456616462445 | etot = -160.415718307575
+434200  ekin = 24.8396051894433 |  erot = 24.1102192629325 | edyn = 48.9498244523758 | ebond = 8.30115201973413 | eexcv = 0 | estk = -137.702780644074 | ehbond = -57.6816530451907 | exstk = -24.6701789946547 | ecoaxstk = 0 | edh = 4.80036241913707 | epot = -206.953098245048 | etot = -158.003273792672
+434300  ekin = 22.1541976630285 |  erot = 24.0037615691139 | edyn = 46.1579592321424 | ebond = 5.57769478516042 | eexcv = 0 | estk = -137.036891754521 | ehbond = -54.9961683121919 | exstk = -25.3908771046798 | ecoaxstk = 0 | edh = 4.82365355492431 | epot = -207.022588831308 | etot = -160.864629599165
+434400  ekin = 20.4189473985155 |  erot = 20.3022677323179 | edyn = 40.7212151308335 | ebond = 7.31049170693585 | eexcv = 0 | estk = -138.790491665472 | ehbond = -54.3224731760253 | exstk = -25.3131376261807 | ecoaxstk = 0 | edh = 4.85392561461107 | epot = -206.261685146131 | etot = -165.540470015298
+434500  ekin = 21.5706851375635 |  erot = 19.6985014142306 | edyn = 41.2691865517941 | ebond = 10.0840138623508 | eexcv = 0 | estk = -136.443690926654 | ehbond = -55.8103832807843 | exstk = -24.2466933372543 | ecoaxstk = 0 | edh = 4.88632466074102 | epot = -201.530429021601 | etot = -160.261242469807
+434600  ekin = 22.9679550103853 |  erot = 22.628572260305 | edyn = 45.5965272706902 | ebond = 7.58859205294281 | eexcv = 0 | estk = -136.705102304321 | ehbond = -55.0406731970856 | exstk = -24.4347702426086 | ecoaxstk = 0 | edh = 4.84373926054479 | epot = -203.748214430527 | etot = -158.151687159837
+434700  ekin = 20.4103937838795 |  erot = 23.8900575044581 | edyn = 44.3004512883377 | ebond = 6.9711270360678 | eexcv = 0 | estk = -138.129430597196 | ehbond = -54.5607444531945 | exstk = -25.2269354878893 | ecoaxstk = 0 | edh = 4.81532278761926 | epot = -206.130660714593 | etot = -161.830209426255
+434800  ekin = 21.6832493143743 |  erot = 23.3888347430298 | edyn = 45.072084057404 | ebond = 7.03235213349592 | eexcv = 0 | estk = -134.913612607047 | ehbond = -59.1269672524613 | exstk = -24.6637255430189 | ecoaxstk = 0 | edh = 4.85345751131202 | epot = -206.818495757719 | etot = -161.746411700315
+434900  ekin = 24.8686452780314 |  erot = 22.1018026178079 | edyn = 46.9704478958392 | ebond = 6.77436544657169 | eexcv = 0 | estk = -135.033159311114 | ehbond = -56.7012301828957 | exstk = -26.7026625187972 | ecoaxstk = 0 | edh = 4.82218364026677 | epot = -206.840502925969 | etot = -159.870055030129
+435000  ekin = 23.0123896744458 |  erot = 21.0386853098325 | edyn = 44.0510749842782 | ebond = 7.29700349944923 | eexcv = 0 | estk = -137.57517530322 | ehbond = -57.5446245958929 | exstk = -25.0319751042322 | ecoaxstk = 0 | edh = 4.80440721743496 | epot = -208.050364286461 | etot = -163.999289302182
+435100  ekin = 21.5209927236541 |  erot = 24.8810985089456 | edyn = 46.4020912325997 | ebond = 7.24497682032793 | eexcv = 0 | estk = -137.854267158425 | ehbond = -56.1001632144928 | exstk = -26.1212635846725 | ecoaxstk = 0 | edh = 4.9058312628391 | epot = -207.924885874424 | etot = -161.522794641824
+435200  ekin = 21.5363358049151 |  erot = 21.8919385285459 | edyn = 43.428274333461 | ebond = 5.80427893118454 | eexcv = 0 | estk = -137.788898861175 | ehbond = -53.7998839435343 | exstk = -25.0983336431431 | ecoaxstk = 0 | edh = 4.8412763131573 | epot = -206.041561203511 | etot = -162.61328687005
+435300  ekin = 19.5054617031981 |  erot = 23.486564867717 | edyn = 42.9920265709151 | ebond = 7.12689975133368 | eexcv = 0 | estk = -138.877647463901 | ehbond = -56.1808229220545 | exstk = -22.4995149765685 | ecoaxstk = 0 | edh = 4.89979456189984 | epot = -205.53129104929 | etot = -162.539264478375
+435400  ekin = 23.0686873050873 |  erot = 20.5744331408573 | edyn = 43.6431204459446 | ebond = 6.81796422679154 | eexcv = 0 | estk = -137.226047914469 | ehbond = -55.5344896938472 | exstk = -22.9346169631554 | ecoaxstk = 0 | edh = 4.85472695341764 | epot = -204.022463391263 | etot = -160.379342945318
+435500  ekin = 22.8009163248178 |  erot = 22.0832414226452 | edyn = 44.884157747463 | ebond = 6.99284690127813 | eexcv = 0 | estk = -137.156897412262 | ehbond = -58.5084822989162 | exstk = -24.612139704283 | ecoaxstk = 0 | edh = 4.80032492860192 | epot = -208.484347585581 | etot = -163.600189838118
+435600  ekin = 25.2769167410402 |  erot = 21.2999810130927 | edyn = 46.5768977541329 | ebond = 5.98477147242568 | eexcv = 0 | estk = -141.173057078989 | ehbond = -56.8700651004102 | exstk = -23.0749167187267 | ecoaxstk = 0 | edh = 4.86744108730548 | epot = -210.265826338394 | etot = -163.688928584261
+435700  ekin = 22.9535502194837 |  erot = 21.373226002949 | edyn = 44.3267762224327 | ebond = 6.78643989922188 | eexcv = 0 | estk = -139.299749647628 | ehbond = -58.3415647827098 | exstk = -22.8872290800919 | ecoaxstk = 0 | edh = 4.8545110798717 | epot = -208.887592531336 | etot = -164.560816308903
+435800  ekin = 23.4978890995351 |  erot = 20.417534768902 | edyn = 43.9154238684371 | ebond = 7.86893757980979 | eexcv = 0 | estk = -139.855222635534 | ehbond = -57.0036920334555 | exstk = -24.9478392753868 | ecoaxstk = 0 | edh = 4.7897756211932 | epot = -209.148040743374 | etot = -165.232616874937
+435900  ekin = 24.0395376453688 |  erot = 21.3954462926252 | edyn = 45.434983937994 | ebond = 6.96674335481973 | eexcv = 0 | estk = -139.999020392861 | ehbond = -56.3496957600043 | exstk = -22.92313641029 | ecoaxstk = 0 | edh = 4.86711036759981 | epot = -207.437998840736 | etot = -162.003014902742
+436000  ekin = 23.4587624841578 |  erot = 22.3073470276897 | edyn = 45.7661095118475 | ebond = 6.49364539788108 | eexcv = 0 | estk = -139.593098865173 | ehbond = -58.4338669596264 | exstk = -24.3160048281508 | ecoaxstk = 0 | edh = 4.86627189000922 | epot = -210.98305336506 | etot = -165.216943853213
+436100  ekin = 20.6357237703964 |  erot = 20.0376911532948 | edyn = 40.6734149236913 | ebond = 6.84513368126741 | eexcv = 0 | estk = -138.277057195688 | ehbond = -56.2523879895777 | exstk = -23.8536775495561 | ecoaxstk = 0 | edh = 4.95633685319485 | epot = -206.581652200359 | etot = -165.908237276668
+436200  ekin = 22.8648064366014 |  erot = 24.0567759899944 | edyn = 46.9215824265958 | ebond = 7.45602669451196 | eexcv = 0 | estk = -141.135713353524 | ehbond = -57.268528185427 | exstk = -23.7259284405924 | ecoaxstk = 0 | edh = 5.05266647664107 | epot = -209.62147680839 | etot = -162.699894381795
+436300  ekin = 23.2194900295897 |  erot = 22.1224837365352 | edyn = 45.341973766125 | ebond = 6.56539969720378 | eexcv = 0 | estk = -138.307628533251 | ehbond = -54.6286392046531 | exstk = -23.6865616496249 | ecoaxstk = 0 | edh = 5.10610957692775 | epot = -204.951320113397 | etot = -159.609346347272
+436400  ekin = 21.3411007336388 |  erot = 22.9986360121516 | edyn = 44.3397367457903 | ebond = 6.78002741047973 | eexcv = 0 | estk = -135.783675681846 | ehbond = -56.4854424466852 | exstk = -23.7194800325432 | ecoaxstk = 0 | edh = 5.07038657713957 | epot = -204.138184173456 | etot = -159.798447427665
+436500  ekin = 20.5942889229893 |  erot = 23.0971212334789 | edyn = 43.6914101564682 | ebond = 7.31603213476101 | eexcv = 0 | estk = -140.221347503854 | ehbond = -54.5809510840273 | exstk = -22.7530068987155 | ecoaxstk = 0 | edh = 5.05326347426429 | epot = -205.186009877571 | etot = -161.494599721103
+436600  ekin = 20.4879866159089 |  erot = 22.3832729036413 | edyn = 42.8712595195502 | ebond = 7.00652877385379 | eexcv = 0 | estk = -140.181775816611 | ehbond = -54.6299684218312 | exstk = -22.4847611249251 | ecoaxstk = 0 | edh = 5.00492832409755 | epot = -205.285048265416 | etot = -162.413788745865
+436700  ekin = 23.4441577454747 |  erot = 21.369348904096 | edyn = 44.8135066495707 | ebond = 6.96074919069886 | eexcv = 0 | estk = -140.003650324039 | ehbond = -57.4665666129763 | exstk = -22.9667179422455 | ecoaxstk = 0 | edh = 5.02572162721106 | epot = -208.450464061351 | etot = -163.63695741178
+436800  ekin = 22.2210661757803 |  erot = 22.9514300221587 | edyn = 45.172496197939 | ebond = 6.6092840298969 | eexcv = 0 | estk = -139.54364832602 | ehbond = -53.2931066938332 | exstk = -23.8252035275571 | ecoaxstk = 0 | edh = 5.08755302881304 | epot = -204.965121488701 | etot = -159.792625290762
+436900  ekin = 21.4518025665713 |  erot = 21.5320417821894 | edyn = 42.9838443487607 | ebond = 6.81896164195232 | eexcv = 0 | estk = -139.104106343066 | ehbond = -56.891333081009 | exstk = -21.1853674544592 | ecoaxstk = 0 | edh = 5.19521023880874 | epot = -205.166634997773 | etot = -162.182790649012
+437000  ekin = 22.7673305183366 |  erot = 22.3203105165344 | edyn = 45.087641034871 | ebond = 6.97576642082125 | eexcv = 0 | estk = -139.068007845271 | ehbond = -53.8910185342383 | exstk = -23.0414026498934 | ecoaxstk = 0 | edh = 5.15443907515109 | epot = -203.870223533431 | etot = -158.78258249856
+437100  ekin = 21.0240318984938 |  erot = 21.3188027740892 | edyn = 42.3428346725829 | ebond = 8.03566448078224 | eexcv = 0 | estk = -141.165189447683 | ehbond = -52.7375592663747 | exstk = -22.443551969268 | ecoaxstk = 0 | edh = 5.03875037013859 | epot = -203.271885832405 | etot = -160.929051159822
+437200  ekin = 22.1816330940055 |  erot = 23.4061747562222 | edyn = 45.5878078502277 | ebond = 7.00299420334045 | eexcv = 0 | estk = -139.342136912026 | ehbond = -54.7587326263863 | exstk = -23.7353220277232 | ecoaxstk = 0 | edh = 4.94161758212114 | epot = -205.891579780674 | etot = -160.303771930447
+437300  ekin = 21.5370015398162 |  erot = 20.1563908127577 | edyn = 41.6933923525739 | ebond = 7.78836795795116 | eexcv = 0 | estk = -137.164919015259 | ehbond = -54.7379977692851 | exstk = -23.7023006032524 | ecoaxstk = 0 | edh = 4.92890065774399 | epot = -202.887948772102 | etot = -161.194556419528
+437400  ekin = 21.7094354835919 |  erot = 23.2808420046616 | edyn = 44.9902774882535 | ebond = 8.01576041657767 | eexcv = 0 | estk = -136.38888353664 | ehbond = -57.1925947837323 | exstk = -23.8500119836852 | ecoaxstk = 0 | edh = 4.89362392448153 | epot = -204.522105962999 | etot = -159.531828474745
+437500  ekin = 22.7179980629595 |  erot = 21.7015140113132 | edyn = 44.4195120742727 | ebond = 6.77283163378465 | eexcv = 0 | estk = -138.36605821667 | ehbond = -54.9726493630381 | exstk = -23.5672453752074 | ecoaxstk = 0 | edh = 4.90788691515037 | epot = -205.22523440598 | etot = -160.805722331707
+437600  ekin = 21.4537952943577 |  erot = 22.6060485696354 | edyn = 44.0598438639931 | ebond = 5.86770918811264 | eexcv = 0 | estk = -138.859342356895 | ehbond = -52.3401419704635 | exstk = -25.0295849769193 | ecoaxstk = 0 | edh = 4.88999226293849 | epot = -205.471367853226 | etot = -161.411523989233
+437700  ekin = 20.8135020185544 |  erot = 22.7148526807465 | edyn = 43.5283546993009 | ebond = 6.57786238366001 | eexcv = 0 | estk = -138.303337226821 | ehbond = -57.0947364685824 | exstk = -23.8536632045744 | ecoaxstk = 0 | edh = 4.90271495840691 | epot = -207.771159557911 | etot = -164.24280485861
+437800  ekin = 20.7067031336314 |  erot = 24.5318867617724 | edyn = 45.2385898954038 | ebond = 7.30906204978943 | eexcv = 0 | estk = -137.026645563186 | ehbond = -58.5300143210417 | exstk = -22.531168101288 | ecoaxstk = 0 | edh = 4.91833554631513 | epot = -205.860430389411 | etot = -160.621840494007
+437900  ekin = 21.2140500819761 |  erot = 20.5752184320775 | edyn = 41.7892685140536 | ebond = 6.84536764535732 | eexcv = 0 | estk = -139.626510428575 | ehbond = -57.3567403249804 | exstk = -23.6006755212008 | ecoaxstk = 0 | edh = 4.97966544608601 | epot = -208.758893183312 | etot = -166.969624669259
+438000  ekin = 23.1508806493531 |  erot = 21.3458171032601 | edyn = 44.4966977526132 | ebond = 7.36592974385143 | eexcv = 0 | estk = -137.984885675788 | ehbond = -54.0197200513435 | exstk = -25.0015701181255 | ecoaxstk = 0 | edh = 4.92403928769718 | epot = -204.716206813708 | etot = -160.219509061095
+438100  ekin = 26.6534784455777 |  erot = 21.6491460931263 | edyn = 48.3026245387041 | ebond = 6.45513456995593 | eexcv = 0 | estk = -139.350756712292 | ehbond = -55.4575662736119 | exstk = -24.8536237548047 | ecoaxstk = 0 | edh = 4.91922509343818 | epot = -208.287587077315 | etot = -159.984962538611
+438200  ekin = 21.3698060225166 |  erot = 25.5666175970221 | edyn = 46.9364236195387 | ebond = 8.12540880647551 | eexcv = 0 | estk = -139.269808287322 | ehbond = -54.5320127699555 | exstk = -23.2738268789381 | ecoaxstk = 0 | edh = 4.88043986868603 | epot = -204.069799261054 | etot = -157.133375641515
+438300  ekin = 23.7109412554299 |  erot = 23.6113976437235 | edyn = 47.3223388991534 | ebond = 7.48493471492964 | eexcv = 0 | estk = -134.920671286538 | ehbond = -54.3678643431552 | exstk = -25.9856025308951 | ecoaxstk = 0 | edh = 4.78199266232225 | epot = -203.007210783336 | etot = -155.684871884183
+438400  ekin = 25.1090554601565 |  erot = 22.7355234083693 | edyn = 47.8445788685259 | ebond = 6.03310159923883 | eexcv = 0 | estk = -137.266535297922 | ehbond = -52.8020057492055 | exstk = -23.1384856291393 | ecoaxstk = 0 | edh = 4.81779831686926 | epot = -202.356126760158 | etot = -154.511547891632
+438500  ekin = 21.3760515962608 |  erot = 21.6101718888012 | edyn = 42.9862234850621 | ebond = 7.14834875071061 | eexcv = 0 | estk = -138.158482777818 | ehbond = -51.4690381440379 | exstk = -23.6515743269321 | ecoaxstk = 0 | edh = 4.8238791189356 | epot = -201.306867379142 | etot = -158.32064389408
+438600  ekin = 22.2159358783522 |  erot = 20.9586220940364 | edyn = 43.1745579723887 | ebond = 7.65219555378545 | eexcv = 0 | estk = -136.637706120022 | ehbond = -53.4088495068916 | exstk = -23.3550478249973 | ecoaxstk = 0 | edh = 4.88471434459456 | epot = -200.864693553531 | etot = -157.690135581142
+438700  ekin = 22.8566101512417 |  erot = 23.4265661973553 | edyn = 46.283176348597 | ebond = 8.18354555439659 | eexcv = 0 | estk = -136.231168461199 | ehbond = -54.5396545277121 | exstk = -25.3394070677572 | ecoaxstk = 0 | edh = 4.89463927369784 | epot = -203.032045228574 | etot = -156.748868879977
+438800  ekin = 22.8846414480685 |  erot = 22.2276577545005 | edyn = 45.1122992025691 | ebond = 6.90923946597761 | eexcv = 0 | estk = -139.317739878012 | ehbond = -51.2161211633775 | exstk = -24.7596050304391 | ecoaxstk = 0 | edh = 4.89900725175755 | epot = -203.485219354094 | etot = -158.372920151525
+438900  ekin = 23.8625784093369 |  erot = 23.5506874995846 | edyn = 47.4132659089215 | ebond = 7.9371973837465 | eexcv = 0 | estk = -139.28780753035 | ehbond = -55.9419457481109 | exstk = -23.5032565311121 | ecoaxstk = 0 | edh = 4.88604120750912 | epot = -205.909771218317 | etot = -158.496505309396
+439000  ekin = 23.1873603458811 |  erot = 21.8178561661556 | edyn = 45.0052165120367 | ebond = 6.33777241713695 | eexcv = 0 | estk = -141.365373716573 | ehbond = -53.9239300056213 | exstk = -24.3456148064276 | ecoaxstk = 0 | edh = 4.98348880675648 | epot = -208.313657304728 | etot = -163.308440792692
+439100  ekin = 24.3548867579515 |  erot = 22.2960748390696 | edyn = 46.6509615970211 | ebond = 5.82836370200236 | eexcv = 0 | estk = -140.7106081801 | ehbond = -57.9741285164078 | exstk = -23.9066225385525 | ecoaxstk = 0 | edh = 5.03421151217391 | epot = -211.728784020884 | etot = -165.077822423863
+439200  ekin = 21.0750739640198 |  erot = 18.6328277932791 | edyn = 39.707901757299 | ebond = 6.92194279553208 | eexcv = 0 | estk = -137.593235784565 | ehbond = -55.6799189204032 | exstk = -23.035225391725 | ecoaxstk = 0 | edh = 4.99474301160491 | epot = -204.391694289556 | etot = -164.683792532257
+439300  ekin = 22.5918988049079 |  erot = 23.2345944856614 | edyn = 45.8264932905693 | ebond = 5.82706214918081 | eexcv = 0 | estk = -138.997005242482 | ehbond = -56.1673206021424 | exstk = -24.2298115369581 | ecoaxstk = 0 | edh = 4.95546111473735 | epot = -208.611614117664 | etot = -162.785120827095
+439400  ekin = 21.8176706164885 |  erot = 20.6494590616243 | edyn = 42.4671296781128 | ebond = 7.33251510081952 | eexcv = 0 | estk = -137.452808867955 | ehbond = -56.8952168573032 | exstk = -23.7929944165889 | ecoaxstk = 0 | edh = 4.95722933610202 | epot = -205.851275704925 | etot = -163.384146026813
+439500  ekin = 20.9513786015462 |  erot = 20.9849760214528 | edyn = 41.936354622999 | ebond = 6.79013437293171 | eexcv = 0 | estk = -139.946702463241 | ehbond = -55.1212759142226 | exstk = -24.4760445900078 | ecoaxstk = 0 | edh = 4.9055594374591 | epot = -207.84832915708 | etot = -165.911974534081
+439600  ekin = 21.1496018253171 |  erot = 19.7368328042997 | edyn = 40.8864346296168 | ebond = 5.90664573491875 | eexcv = 0 | estk = -136.985103153064 | ehbond = -54.919962204593 | exstk = -23.2302115781604 | ecoaxstk = 0 | edh = 4.83883672795901 | epot = -204.389794472939 | etot = -163.503359843322
+439700  ekin = 20.5175317093815 |  erot = 24.6911495101421 | edyn = 45.2086812195236 | ebond = 6.87287455086306 | eexcv = 0 | estk = -137.221954885085 | ehbond = -57.7832187860846 | exstk = -25.9324847259272 | ecoaxstk = 0 | edh = 4.74245667195434 | epot = -209.322327174279 | etot = -164.113645954755
+439800  ekin = 20.9313918305736 |  erot = 19.8448107938136 | edyn = 40.7762026243873 | ebond = 7.66132324530873 | eexcv = 0 | estk = -139.957059302102 | ehbond = -56.2259273411041 | exstk = -24.3336247711753 | ecoaxstk = 0 | edh = 4.77094250634491 | epot = -208.084345662728 | etot = -167.308143038341
+439900  ekin = 21.2219466359848 |  erot = 21.73376998098 | edyn = 42.9557166169648 | ebond = 6.28638165276234 | eexcv = 0 | estk = -138.034723392072 | ehbond = -57.4739530447694 | exstk = -24.1327532061084 | ecoaxstk = 0 | edh = 4.70726779383135 | epot = -208.647780196356 | etot = -165.692063579391
+440000  ekin = 21.9333048192322 |  erot = 23.3290575307182 | edyn = 45.2623623499504 | ebond = 5.67846869913315 | eexcv = 0 | estk = -137.370651632794 | ehbond = -55.4332051885183 | exstk = -24.314610435785 | ecoaxstk = 0 | edh = 4.71759442158828 | epot = -206.722404136376 | etot = -161.460041786426
+440100  ekin = 20.5531639928421 |  erot = 20.5607057677673 | edyn = 41.1138697606095 | ebond = 6.83157687297069 | eexcv = 0 | estk = -137.948363607266 | ehbond = -57.3871316034995 | exstk = -23.9283270684967 | ecoaxstk = 0 | edh = 4.79353375748436 | epot = -207.638711648807 | etot = -166.524841888198
+440200  ekin = 21.10772301949 |  erot = 21.2620712893812 | edyn = 42.3697943088712 | ebond = 8.02485445582373 | eexcv = 0 | estk = -135.392285612478 | ehbond = -58.9157517693599 | exstk = -24.4205299322794 | ecoaxstk = 0 | edh = 4.7819138025244 | epot = -205.921799055769 | etot = -163.552004746898
+440300  ekin = 22.3889272032661 |  erot = 21.3412629612611 | edyn = 43.7301901645271 | ebond = 6.11038045111731 | eexcv = 0 | estk = -139.288509723008 | ehbond = -56.4166772217889 | exstk = -23.8637890635119 | ecoaxstk = 0 | edh = 4.90784386814555 | epot = -208.550751689046 | etot = -164.820561524518
+440400  ekin = 20.5127177605186 |  erot = 24.5455920162724 | edyn = 45.0583097767909 | ebond = 7.12288069605183 | eexcv = 0 | estk = -138.843618400655 | ehbond = -55.7812777292595 | exstk = -24.2472815342365 | ecoaxstk = 0 | edh = 4.91604419311091 | epot = -206.833252774988 | etot = -161.774942998197
+440500  ekin = 19.861217146299 |  erot = 21.3496053275921 | edyn = 41.210822473891 | ebond = 6.0375003269085 | eexcv = 0.00105439076978302 | estk = -137.341991226973 | ehbond = -56.1508617679337 | exstk = -23.4050409529794 | ecoaxstk = 0 | edh = 4.92493390818942 | epot = -205.934405322018 | etot = -164.723582848127
+440600  ekin = 22.3625506196193 |  erot = 20.6637773871904 | edyn = 43.0263280068097 | ebond = 7.031684495504 | eexcv = 0 | estk = -141.551208701096 | ehbond = -54.2778109804825 | exstk = -23.2046482343072 | ecoaxstk = 0 | edh = 4.88615299182745 | epot = -207.115830428554 | etot = -164.089502421744
+440700  ekin = 21.5507715545743 |  erot = 25.7125438955203 | edyn = 47.2633154500946 | ebond = 7.13507207401869 | eexcv = 0 | estk = -136.89237639832 | ehbond = -57.3911200623605 | exstk = -24.1252323208793 | ecoaxstk = 0 | edh = 4.9392249345497 | epot = -206.334431772992 | etot = -159.071116322897
+440800  ekin = 22.4927467190887 |  erot = 20.7738179083743 | edyn = 43.266564627463 | ebond = 6.65191472158965 | eexcv = 0 | estk = -136.501588778361 | ehbond = -58.7827259987627 | exstk = -24.752505955133 | ecoaxstk = 0 | edh = 4.93035925467333 | epot = -208.454546755994 | etot = -165.187982128531
+440900  ekin = 20.9465685107352 |  erot = 22.8173872584343 | edyn = 43.7639557691695 | ebond = 6.93353655182313 | eexcv = 0 | estk = -135.468300739084 | ehbond = -58.4491837321067 | exstk = -25.0755265736107 | ecoaxstk = 0 | edh = 4.90235873933912 | epot = -207.157115753639 | etot = -163.39315998447
+441000  ekin = 19.6699586824316 |  erot = 21.2756081844803 | edyn = 40.9455668669118 | ebond = 6.62739744578441 | eexcv = 0 | estk = -136.58850832933 | ehbond = -55.4909430959259 | exstk = -24.3337141620233 | ecoaxstk = 0 | edh = 4.91909109990114 | epot = -204.866677041594 | etot = -163.921110174682
+441100  ekin = 21.5657249881392 |  erot = 20.0062267718748 | edyn = 41.571951760014 | ebond = 8.2933681333424 | eexcv = 0 | estk = -136.302873345304 | ehbond = -57.5272594254945 | exstk = -24.5172078472526 | ecoaxstk = 0 | edh = 4.82597468624462 | epot = -205.227997798464 | etot = -163.65604603845
+441200  ekin = 21.444430941517 |  erot = 23.4042554183521 | edyn = 44.8486863598691 | ebond = 7.36297128899246 | eexcv = 0 | estk = -136.855933033795 | ehbond = -58.2685737293814 | exstk = -24.2409526700354 | ecoaxstk = 0 | edh = 4.86515547835877 | epot = -207.137332665861 | etot = -162.288646305992
+441300  ekin = 19.636835011676 |  erot = 22.1818336929217 | edyn = 41.8186687045978 | ebond = 8.37455935099963 | eexcv = 0 | estk = -137.097536469466 | ehbond = -57.3418865559236 | exstk = -23.718918848647 | ecoaxstk = 0 | edh = 4.90946780321785 | epot = -204.874314719819 | etot = -163.055646015222
+441400  ekin = 18.4041837028645 |  erot = 23.6328293749398 | edyn = 42.0370130778043 | ebond = 7.22856440008775 | eexcv = 0 | estk = -137.800397828677 | ehbond = -54.9255578241056 | exstk = -24.947867886155 | ecoaxstk = 0 | edh = 4.91575823238047 | epot = -205.52950090647 | etot = -163.492487828665
+441500  ekin = 20.1223030931953 |  erot = 20.9876049346798 | edyn = 41.1099080278751 | ebond = 6.34136685189398 | eexcv = 0 | estk = -139.792378119432 | ehbond = -57.1981629553189 | exstk = -24.374898849693 | ecoaxstk = 0 | edh = 4.95491603412096 | epot = -210.069157038429 | etot = -168.959249010554
+441600  ekin = 20.1735527484552 |  erot = 21.8286493995099 | edyn = 42.0022021479651 | ebond = 7.54519704421006 | eexcv = 0 | estk = -138.548757385338 | ehbond = -56.0009119480601 | exstk = -24.7012633882608 | ecoaxstk = 0 | edh = 4.90130182145398 | epot = -206.804433855995 | etot = -164.80223170803
+441700  ekin = 20.9063462217668 |  erot = 22.9122381748266 | edyn = 43.8185843965934 | ebond = 7.46563712123825 | eexcv = 0 | estk = -141.552910525225 | ehbond = -56.0680269369818 | exstk = -23.0482332136981 | ecoaxstk = 0 | edh = 4.91983320197459 | epot = -208.283700352692 | etot = -164.465115956099
+441800  ekin = 20.5969635654877 |  erot = 20.5500320521157 | edyn = 41.1469956176034 | ebond = 7.66909257737351 | eexcv = 0 | estk = -139.495820178317 | ehbond = -56.7052489032182 | exstk = -24.3675068948526 | ecoaxstk = 0 | edh = 4.88711204670589 | epot = -208.012371352309 | etot = -166.865375734705
+441900  ekin = 20.9596199842204 |  erot = 23.892147015496 | edyn = 44.8517669997163 | ebond = 6.52734161143172 | eexcv = 0.1810027944583 | estk = -137.477252002312 | ehbond = -59.5075786675068 | exstk = -23.5441092650096 | ecoaxstk = 0 | edh = 4.96062152696289 | epot = -208.859974001975 | etot = -164.008207002259
+442000  ekin = 24.5621334572398 |  erot = 23.7454247234507 | edyn = 48.3075581806905 | ebond = 5.98713380846087 | eexcv = 0 | estk = -141.466794008819 | ehbond = -57.9136174079397 | exstk = -24.2027274746852 | ecoaxstk = 0 | edh = 4.89293012580995 | epot = -212.703074957173 | etot = -164.395516776482
+442100  ekin = 22.4265156300971 |  erot = 23.656912389902 | edyn = 46.083428019999 | ebond = 7.46843950912303 | eexcv = 0 | estk = -139.615584540107 | ehbond = -58.283818344437 | exstk = -22.6043888336308 | ecoaxstk = 0 | edh = 4.88445006264987 | epot = -208.150902146402 | etot = -162.067474126403
+442200  ekin = 20.2903127038803 |  erot = 21.3680961792683 | edyn = 41.6584088831486 | ebond = 8.47045969653177 | eexcv = 0 | estk = -138.539291264235 | ehbond = -56.5021128630965 | exstk = -24.6857551278271 | ecoaxstk = 0 | edh = 4.84796446243804 | epot = -206.408735096188 | etot = -164.75032621304
+442300  ekin = 23.2340250155296 |  erot = 22.1416090461138 | edyn = 45.3756340616434 | ebond = 6.1057802564727 | eexcv = 0 | estk = -138.175066466772 | ehbond = -56.4676368784765 | exstk = -23.6716333860663 | ecoaxstk = 0 | edh = 4.85468828590976 | epot = -207.353868188932 | etot = -161.978234127289
+442400  ekin = 21.3527111054426 |  erot = 21.2486980853652 | edyn = 42.6014091908079 | ebond = 6.53157553772521 | eexcv = 0 | estk = -141.12500186485 | ehbond = -55.4632747585763 | exstk = -23.3107650547812 | ecoaxstk = 0 | edh = 4.85252641959727 | epot = -208.514939720885 | etot = -165.913530530077
+442500  ekin = 23.189795418804 |  erot = 18.7830027869204 | edyn = 41.9727982057244 | ebond = 7.06010283437875 | eexcv = 0 | estk = -137.674433292896 | ehbond = -57.6204599744519 | exstk = -23.5161240945876 | ecoaxstk = 0 | edh = 4.82566017509925 | epot = -206.925254352458 | etot = -164.952456146734
+442600  ekin = 25.0774780044222 |  erot = 21.5998462731577 | edyn = 46.6773242775799 | ebond = 6.61301403430645 | eexcv = 0 | estk = -138.792511088964 | ehbond = -54.5409414141344 | exstk = -25.9390895122949 | ecoaxstk = 0 | edh = 4.84658876316298 | epot = -207.812939217924 | etot = -161.135614940344
+442700  ekin = 24.3316903746357 |  erot = 21.7905759156209 | edyn = 46.1222662902566 | ebond = 6.30025015808797 | eexcv = 0 | estk = -137.315165177703 | ehbond = -58.2424287945905 | exstk = -23.9914566876075 | ecoaxstk = 0 | edh = 4.84750132248197 | epot = -208.401299179331 | etot = -162.279032889075
+442800  ekin = 23.4607242325227 |  erot = 25.2707616020801 | edyn = 48.7314858346028 | ebond = 6.26072908231085 | eexcv = 0 | estk = -136.580644851565 | ehbond = -56.6635162403623 | exstk = -24.7005853249474 | ecoaxstk = 0 | edh = 4.89809875217875 | epot = -206.785918582385 | etot = -158.054432747782
+442900  ekin = 22.7368260101923 |  erot = 20.5219414440352 | edyn = 43.2587674542275 | ebond = 8.35448771652738 | eexcv = 0 | estk = -135.657497519598 | ehbond = -53.7425011841742 | exstk = -25.6484809747953 | ecoaxstk = 0 | edh = 4.85248401336546 | epot = -201.841507948675 | etot = -158.582740494447
+443000  ekin = 22.9915499427154 |  erot = 23.9531899629661 | edyn = 46.9447399056815 | ebond = 5.03789797748625 | eexcv = 0 | estk = -136.141959709418 | ehbond = -58.6276528436077 | exstk = -25.3446906450721 | ecoaxstk = 0 | edh = 4.7952418325608 | epot = -210.28116338805 | etot = -163.336423482369
+443100  ekin = 20.8614714295976 |  erot = 23.5322139747622 | edyn = 44.3936854043598 | ebond = 7.45529968180216 | eexcv = 0 | estk = -136.494909262506 | ehbond = -56.2985472133989 | exstk = -25.2197436282344 | ecoaxstk = 0 | edh = 4.80287926026478 | epot = -205.755021162073 | etot = -161.361335757713
+443200  ekin = 18.4502406881527 |  erot = 20.9459221118397 | edyn = 39.3961627999924 | ebond = 7.46184582803384 | eexcv = 0 | estk = -135.289238443661 | ehbond = -58.3263256742821 | exstk = -24.5432981395102 | ecoaxstk = 0 | edh = 4.77622091645935 | epot = -205.92079551296 | etot = -166.524632712968
+443300  ekin = 23.3605951723184 |  erot = 21.1270386421515 | edyn = 44.4876338144698 | ebond = 8.14932172430576 | eexcv = 0 | estk = -137.639463488577 | ehbond = -58.123830036263 | exstk = -25.112466427816 | ecoaxstk = 0 | edh = 4.67531142855184 | epot = -208.051126799798 | etot = -163.563492985328
+443400  ekin = 24.8853322823714 |  erot = 22.9732079581252 | edyn = 47.8585402404966 | ebond = 6.20185766153906 | eexcv = 0 | estk = -137.54362204755 | ehbond = -58.3293914464232 | exstk = -25.2075339713509 | ecoaxstk = 0 | edh = 4.68080879212462 | epot = -210.197881011661 | etot = -162.339340771164
+443500  ekin = 22.2102051828075 |  erot = 22.2309824417045 | edyn = 44.4411876245121 | ebond = 7.13306838849354 | eexcv = 0 | estk = -134.010818907815 | ehbond = -58.2954342401167 | exstk = -25.8361007566145 | ecoaxstk = 0 | edh = 4.71163491578457 | epot = -206.297650600268 | etot = -161.856462975756
+443600  ekin = 22.2867450815662 |  erot = 24.106002798704 | edyn = 46.3927478802702 | ebond = 5.92050905633408 | eexcv = 0.00164429380761303 | estk = -135.079559296642 | ehbond = -57.1350226127123 | exstk = -27.0341508632428 | ecoaxstk = 0 | edh = 4.65758984469438 | epot = -208.668989577761 | etot = -162.27624169749
+443700  ekin = 22.5369095549206 |  erot = 21.36182528491 | edyn = 43.8987348398306 | ebond = 6.73045302298789 | eexcv = 0 | estk = -137.070142577783 | ehbond = -56.2775415636018 | exstk = -23.9245030330515 | ecoaxstk = 0 | edh = 4.6699518204881 | epot = -205.87178233096 | etot = -161.97304749113
+443800  ekin = 22.3869278353673 |  erot = 21.1134603540246 | edyn = 43.5003881893918 | ebond = 7.02192933069667 | eexcv = 0 | estk = -138.23635584103 | ehbond = -55.4597227522172 | exstk = -24.529054228392 | ecoaxstk = 0 | edh = 4.69360744928219 | epot = -206.50959604166 | etot = -163.009207852269
+443900  ekin = 24.016202700366 |  erot = 21.7305087475079 | edyn = 45.7467114478739 | ebond = 7.02712678081225 | eexcv = 0 | estk = -134.488291260438 | ehbond = -57.6800071333782 | exstk = -24.4934353885856 | ecoaxstk = 0 | edh = 4.72754372276881 | epot = -204.907063278821 | etot = -159.160351830947
+444000  ekin = 19.5816800435301 |  erot = 21.1081898810669 | edyn = 40.689869924597 | ebond = 7.03591434637089 | eexcv = 0 | estk = -137.679921681538 | ehbond = -53.9175430125687 | exstk = -24.6760184837397 | ecoaxstk = 0 | edh = 4.74499578422941 | epot = -204.492573047246 | etot = -163.802703122649
+444100  ekin = 20.1035290265826 |  erot = 19.9917900013787 | edyn = 40.0953190279614 | ebond = 6.49074268891887 | eexcv = 0 | estk = -134.731163753421 | ehbond = -55.2484584589957 | exstk = -23.8941404891461 | ecoaxstk = 0 | edh = 4.79900430087926 | epot = -202.584015711764 | etot = -162.488696683803
+444200  ekin = 23.7248230687977 |  erot = 23.360095382582 | edyn = 47.0849184513797 | ebond = 7.26029968276044 | eexcv = 0 | estk = -138.541188213017 | ehbond = -57.4260577863278 | exstk = -25.1241667377393 | ecoaxstk = 0 | edh = 4.73935464270177 | epot = -209.091758411622 | etot = -162.006839960242
+444300  ekin = 21.1009381218283 |  erot = 22.0539649841631 | edyn = 43.1549031059914 | ebond = 5.2749358296108 | eexcv = 0 | estk = -137.399073129015 | ehbond = -54.4487459902386 | exstk = -24.4254034888247 | ecoaxstk = 0 | edh = 4.7222300718561 | epot = -206.276056706612 | etot = -163.12115360062
+444400  ekin = 22.7565700277901 |  erot = 22.1849384103978 | edyn = 44.941508438188 | ebond = 6.82338138280236 | eexcv = 0 | estk = -137.882874054384 | ehbond = -56.776618349039 | exstk = -24.9932741080264 | ecoaxstk = 0 | edh = 4.71972259850442 | epot = -208.109662530143 | etot = -163.168154091955
+444500  ekin = 22.2263800287798 |  erot = 24.8216746651102 | edyn = 47.0480546938901 | ebond = 7.81440076093946 | eexcv = 0 | estk = -135.614408260689 | ehbond = -58.9149014961277 | exstk = -25.0536881980892 | ecoaxstk = 0 | edh = 4.7469391910296 | epot = -207.021658002937 | etot = -159.973603309047
+444600  ekin = 21.2267953846908 |  erot = 21.4097965074292 | edyn = 42.6365918921201 | ebond = 7.38637622010268 | eexcv = 0 | estk = -136.268578428535 | ehbond = -58.2603351461971 | exstk = -24.1909278861021 | ecoaxstk = 0 | edh = 4.7396577495261 | epot = -206.593807491206 | etot = -163.957215599086
+444700  ekin = 21.7083453549042 |  erot = 19.0987408874626 | edyn = 40.8070862423669 | ebond = 5.90605905728038 | eexcv = 0 | estk = -136.512059132614 | ehbond = -55.3598780367875 | exstk = -23.5402833867939 | ecoaxstk = 0 | edh = 4.81038030392744 | epot = -204.695781194987 | etot = -163.888694952621
+444800  ekin = 23.152731680049 |  erot = 20.5974042794725 | edyn = 43.7501359595215 | ebond = 6.40163485094046 | eexcv = 0 | estk = -135.70729785073 | ehbond = -56.7391732235755 | exstk = -23.4051893113977 | ecoaxstk = 0 | edh = 4.76591870569186 | epot = -204.684106829071 | etot = -160.93397086955
+444900  ekin = 22.3997120270298 |  erot = 22.623809810817 | edyn = 45.0235218378469 | ebond = 6.33571939353294 | eexcv = 0 | estk = -135.544172311172 | ehbond = -57.3667070099209 | exstk = -25.4720518931789 | ecoaxstk = 0 | edh = 4.74702390019385 | epot = -207.300187920545 | etot = -162.276666082699
+445000  ekin = 20.0241698438733 |  erot = 20.6353599217336 | edyn = 40.6595297656068 | ebond = 7.17219832569434 | eexcv = 0 | estk = -137.414782519419 | ehbond = -58.7528223719736 | exstk = -23.8006444025564 | ecoaxstk = 0 | edh = 4.84951827036889 | epot = -207.946532697886 | etot = -167.287002932279
+445100  ekin = 22.0428572136961 |  erot = 20.6880675668541 | edyn = 42.7309247805502 | ebond = 5.70220309014355 | eexcv = 0 | estk = -134.827941550472 | ehbond = -58.2390283531564 | exstk = -24.942742347562 | ecoaxstk = 0 | edh = 4.83074073681304 | epot = -207.476768424234 | etot = -164.745843643684
+445200  ekin = 19.6953643544466 |  erot = 21.3441334699724 | edyn = 41.039497824419 | ebond = 7.00632039143283 | eexcv = 0 | estk = -135.008110673773 | ehbond = -58.7128791274868 | exstk = -23.7684632666609 | ecoaxstk = 0 | edh = 4.92365577446116 | epot = -205.559476902026 | etot = -164.519979077607
+445300  ekin = 21.285461559212 |  erot = 23.5031784293312 | edyn = 44.7886399885432 | ebond = 7.28062316253424 | eexcv = 0.0274303972738466 | estk = -135.581457015763 | ehbond = -58.288153807464 | exstk = -24.1960632901278 | ecoaxstk = 0 | edh = 4.8906386531921 | epot = -205.866981900354 | etot = -161.078341911811
+445400  ekin = 23.6582386659824 |  erot = 23.7955354386655 | edyn = 47.4537741046479 | ebond = 6.16920943853503 | eexcv = 0 | estk = -135.760253908414 | ehbond = -56.7296275610562 | exstk = -25.1402306158172 | ecoaxstk = 0 | edh = 4.8084675258648 | epot = -206.652435120887 | etot = -159.198661016239
+445500  ekin = 23.1565441087136 |  erot = 22.102263856493 | edyn = 45.2588079652066 | ebond = 6.31590594962612 | eexcv = 0 | estk = -137.667745616166 | ehbond = -55.368245785982 | exstk = -24.8496892166932 | ecoaxstk = 0 | edh = 4.82037939860432 | epot = -206.74939527061 | etot = -161.490587305404
+445600  ekin = 21.7722919941088 |  erot = 21.4106066089089 | edyn = 43.1828986030178 | ebond = 6.24045121778601 | eexcv = 0 | estk = -139.530208791733 | ehbond = -54.0289581223342 | exstk = -24.4252998565419 | ecoaxstk = 0 | edh = 4.78343565127018 | epot = -206.960579901553 | etot = -163.777681298535
+445700  ekin = 22.1417742386045 |  erot = 22.9011750965889 | edyn = 45.0429493351934 | ebond = 7.11060744552344 | eexcv = 0 | estk = -137.711645297033 | ehbond = -56.7336325938377 | exstk = -24.9112843974551 | ecoaxstk = 0 | edh = 4.6711540165439 | epot = -207.574800826258 | etot = -162.531851491065
+445800  ekin = 22.6092068477721 |  erot = 22.3415216272975 | edyn = 44.9507284750696 | ebond = 6.79399336248257 | eexcv = 0 | estk = -135.584105761914 | ehbond = -58.7518657305272 | exstk = -25.6493426811453 | ecoaxstk = 0 | edh = 4.6109306788715 | epot = -208.580390132232 | etot = -163.629661657163
+445900  ekin = 21.1753337113098 |  erot = 21.1384638163488 | edyn = 42.3137975276586 | ebond = 7.07152119240972 | eexcv = 0 | estk = -136.164805892452 | ehbond = -59.6851654875719 | exstk = -24.8480270422513 | ecoaxstk = 0 | edh = 4.64862113557794 | epot = -208.977856094288 | etot = -166.664058566629
+446000  ekin = 23.0564855911074 |  erot = 21.6906531978167 | edyn = 44.7471387889241 | ebond = 6.97022144678147 | eexcv = 0 | estk = -139.12492918728 | ehbond = -57.241278744993 | exstk = -24.9445335811618 | ecoaxstk = 0 | edh = 4.72808793250911 | epot = -209.612432134145 | etot = -164.865293345221
+446100  ekin = 23.6212464324323 |  erot = 20.9853057720828 | edyn = 44.6065522045152 | ebond = 7.91182612103839 | eexcv = 0 | estk = -138.242115784359 | ehbond = -58.3128876449001 | exstk = -26.2427383023521 | ecoaxstk = 0 | edh = 4.68203266999037 | epot = -210.203882940582 | etot = -165.597330736067
+446200  ekin = 22.3989000810516 |  erot = 23.9570251742188 | edyn = 46.3559252552705 | ebond = 6.18783649004673 | eexcv = 0 | estk = -139.167868680412 | ehbond = -56.0843755402073 | exstk = -25.2362377322777 | ecoaxstk = 0 | edh = 4.74560695088913 | epot = -209.555038511961 | etot = -163.199113256691
+446300  ekin = 22.6778465382912 |  erot = 22.0719795629759 | edyn = 44.7498261012671 | ebond = 6.21109978454249 | eexcv = 0 | estk = -139.702119679774 | ehbond = -51.5718266561524 | exstk = -24.0213450172538 | ecoaxstk = 0 | edh = 4.83606614081267 | epot = -204.248125427825 | etot = -159.498299326558
+446400  ekin = 22.0370413736699 |  erot = 21.7938440459595 | edyn = 43.8308854196294 | ebond = 7.36471275761816 | eexcv = 0 | estk = -136.062516397272 | ehbond = -56.1194051897569 | exstk = -25.0747726236504 | ecoaxstk = 0 | edh = 4.79428693204302 | epot = -205.097694521018 | etot = -161.266809101389
+446500  ekin = 22.7704025954022 |  erot = 22.9676689171474 | edyn = 45.7380715125497 | ebond = 6.49062885962727 | eexcv = 0 | estk = -140.395470398281 | ehbond = -55.0492135603201 | exstk = -23.1210823608146 | ecoaxstk = 0 | edh = 4.80343309256933 | epot = -207.271704367219 | etot = -161.533632854669
+446600  ekin = 21.3369708802996 |  erot = 23.6685184424953 | edyn = 45.0054893227948 | ebond = 6.19644012784244 | eexcv = 0 | estk = -143.031883089191 | ehbond = -55.5580502636853 | exstk = -25.020971037964 | ecoaxstk = 0 | edh = 4.84862684405048 | epot = -212.565837418947 | etot = -167.560348096152
+446700  ekin = 22.5308053135878 |  erot = 22.8759675296616 | edyn = 45.4067728432493 | ebond = 7.92268814943845 | eexcv = 0 | estk = -139.055973668292 | ehbond = -59.9648965313482 | exstk = -23.8910742637871 | ecoaxstk = 0 | edh = 4.84879293268091 | epot = -210.140463381308 | etot = -164.733690538059
+446800  ekin = 22.7782458670946 |  erot = 21.4881849700584 | edyn = 44.266430837153 | ebond = 7.12075684642644 | eexcv = 0 | estk = -139.771434031507 | ehbond = -57.8886429474218 | exstk = -23.0823883726975 | ecoaxstk = 0 | edh = 4.79294031083488 | epot = -208.828768194365 | etot = -164.562337357212
+446900  ekin = 20.3149596046853 |  erot = 21.8019597328809 | edyn = 42.1169193375662 | ebond = 7.34932247217178 | eexcv = 0.277968213235777 | estk = -137.604842853865 | ehbond = -54.1806811024305 | exstk = -23.8892128482234 | ecoaxstk = 0 | edh = 4.83167656415256 | epot = -203.215769554959 | etot = -161.098850217393
+447000  ekin = 21.0947862955224 |  erot = 21.3292974247782 | edyn = 42.4240837203005 | ebond = 7.0058008068411 | eexcv = 0 | estk = -138.825360118066 | ehbond = -55.0311740835253 | exstk = -23.5321153135897 | ecoaxstk = 0 | edh = 4.83379923843658 | epot = -205.549049469903 | etot = -163.124965749603
+447100  ekin = 22.2407282817409 |  erot = 20.3739889523183 | edyn = 42.6147172340593 | ebond = 6.5278022635242 | eexcv = 0 | estk = -137.324519674672 | ehbond = -57.9425542223619 | exstk = -23.2760512449552 | ecoaxstk = 0 | edh = 4.89978828727737 | epot = -207.115534591188 | etot = -164.500817357128
+447200  ekin = 22.3075567371502 |  erot = 22.9454203326373 | edyn = 45.2529770697874 | ebond = 5.44851865464958 | eexcv = 0 | estk = -138.992805349993 | ehbond = -56.995367451433 | exstk = -25.6949810884562 | ecoaxstk = 0 | edh = 4.88618819261953 | epot = -211.348447042614 | etot = -166.095469972826
+447300  ekin = 22.9848309486016 |  erot = 19.6668065398414 | edyn = 42.651637488443 | ebond = 7.50461013161572 | eexcv = 0 | estk = -139.765068944115 | ehbond = -53.2941372074822 | exstk = -23.3054785131814 | ecoaxstk = 0 | edh = 4.94887162162299 | epot = -203.91120291154 | etot = -161.259565423097
+447400  ekin = 20.8730618805347 |  erot = 22.143221774078 | edyn = 43.0162836546127 | ebond = 7.2658942574858 | eexcv = 0.0903314835916066 | estk = -139.831265981811 | ehbond = -58.0032957845632 | exstk = -23.8567962411257 | ecoaxstk = 0 | edh = 4.88009478011011 | epot = -209.455037486312 | etot = -166.438753831699
+447500  ekin = 24.159295823542 |  erot = 21.6801079977463 | edyn = 45.8394038212883 | ebond = 7.03880465814835 | eexcv = 0 | estk = -135.453051085844 | ehbond = -55.2708648171546 | exstk = -23.0626294242163 | ecoaxstk = 0 | edh = 4.83628611242251 | epot = -201.911454556644 | etot = -156.072050735356
+447600  ekin = 22.41756222762 |  erot = 22.2556968310956 | edyn = 44.6732590587156 | ebond = 6.4908010376662 | eexcv = 0 | estk = -140.20704475701 | ehbond = -54.6654664076629 | exstk = -22.8375234216473 | ecoaxstk = 0 | edh = 4.99050408682208 | epot = -206.228729461832 | etot = -161.555470403116
+447700  ekin = 22.8745609702282 |  erot = 22.0458177032025 | edyn = 44.9203786734307 | ebond = 7.45146294330761 | eexcv = 0 | estk = -138.521802019808 | ehbond = -55.8952735641535 | exstk = -23.3936835995828 | ecoaxstk = 0 | edh = 4.99150441847451 | epot = -205.367791821763 | etot = -160.447413148332
+447800  ekin = 22.6748797154718 |  erot = 20.588811594988 | edyn = 43.2636913104598 | ebond = 8.03971878502972 | eexcv = 0 | estk = -135.698885750682 | ehbond = -51.8415698963139 | exstk = -25.2224447924794 | ecoaxstk = 0 | edh = 4.927062461355 | epot = -199.796119193091 | etot = -156.532427882631
+447900  ekin = 22.2838937094544 |  erot = 21.5571735886261 | edyn = 43.8410672980806 | ebond = 6.28825427706806 | eexcv = 0 | estk = -137.284060013632 | ehbond = -56.0317713063699 | exstk = -24.9708678263573 | ecoaxstk = 0 | edh = 4.86427855468347 | epot = -207.134166314608 | etot = -163.293099016528
+448000  ekin = 23.6293993371452 |  erot = 21.9207526106527 | edyn = 45.5501519477979 | ebond = 6.4426421528024 | eexcv = 0 | estk = -141.365906873204 | ehbond = -56.9685179856317 | exstk = -21.3642357944058 | ecoaxstk = 0 | edh = 4.98245577838497 | epot = -208.273562722054 | etot = -162.723410774256
+448100  ekin = 22.4727647302745 |  erot = 22.9031406520252 | edyn = 45.3759053822997 | ebond = 6.52946049175923 | eexcv = 0 | estk = -138.041444178156 | ehbond = -56.5377258498425 | exstk = -24.6903023791901 | ecoaxstk = 0 | edh = 4.96308066307891 | epot = -207.77693125235 | etot = -162.40102587005
+448200  ekin = 21.7904624611899 |  erot = 20.9176315001896 | edyn = 42.7080939613795 | ebond = 7.605609738867 | eexcv = 0 | estk = -136.386175299363 | ehbond = -56.2923011398486 | exstk = -24.0124148609436 | ecoaxstk = 0 | edh = 4.92867190661018 | epot = -204.156609654678 | etot = -161.448515693299
+448300  ekin = 20.6314848226892 |  erot = 22.463374254391 | edyn = 43.0948590770802 | ebond = 5.98416702251084 | eexcv = 0 | estk = -136.673909414915 | ehbond = -56.6627600619664 | exstk = -23.3072773448155 | ecoaxstk = 0 | edh = 4.88366438180515 | epot = -205.776115417381 | etot = -162.681256340301
+448400  ekin = 22.919095701532 |  erot = 24.05711349662 | edyn = 46.976209198152 | ebond = 7.14082254672031 | eexcv = 0 | estk = -142.479776002319 | ehbond = -57.1818601019746 | exstk = -23.6273228157874 | ecoaxstk = 0 | edh = 4.88361687960772 | epot = -211.264519493752 | etot = -164.2883102956
+448500  ekin = 21.5851814096331 |  erot = 20.4343351140654 | edyn = 42.0195165236985 | ebond = 6.87810830499925 | eexcv = 0 | estk = -138.017682200528 | ehbond = -55.6368072801046 | exstk = -22.4769980704734 | ecoaxstk = 0 | edh = 4.91975333345612 | epot = -204.33362591265 | etot = -162.314109388952
+448600  ekin = 23.3778607764862 |  erot = 21.5093466467442 | edyn = 44.8872074232305 | ebond = 6.63323212842912 | eexcv = 0 | estk = -138.910515159262 | ehbond = -53.8443023334488 | exstk = -24.9405084569397 | ecoaxstk = 0 | edh = 4.83757003790829 | epot = -206.224523783313 | etot = -161.337316360082
+448700  ekin = 24.6688816563245 |  erot = 21.6906076183375 | edyn = 46.3594892746619 | ebond = 6.58018174715996 | eexcv = 0 | estk = -138.622868290654 | ehbond = -57.6088216813892 | exstk = -23.0814869729439 | ecoaxstk = 0 | edh = 4.82195349432012 | epot = -207.911041703507 | etot = -161.551552428845
+448800  ekin = 21.5744049446633 |  erot = 23.7777202001249 | edyn = 45.3521251447882 | ebond = 6.95729047366177 | eexcv = 0 | estk = -133.530165165824 | ehbond = -57.1271319880339 | exstk = -24.079190361307 | ecoaxstk = 0 | edh = 4.87745312906545 | epot = -202.901743912438 | etot = -157.54961876765
+448900  ekin = 23.5633458494706 |  erot = 23.4888634172048 | edyn = 47.0522092666754 | ebond = 5.89771093441075 | eexcv = 0 | estk = -134.258496858031 | ehbond = -57.8987191315321 | exstk = -24.6977869006199 | ecoaxstk = 0 | edh = 4.88172845151696 | epot = -206.075563504255 | etot = -159.02335423758
+449000  ekin = 23.6515387995505 |  erot = 24.8360774082859 | edyn = 48.4876162078364 | ebond = 7.97508268053518 | eexcv = 0 | estk = -136.538740958775 | ehbond = -53.485604786371 | exstk = -23.345149782665 | ecoaxstk = 0 | edh = 5.05902458487815 | epot = -200.335388262397 | etot = -151.847772054561
+449100  ekin = 23.9958676384452 |  erot = 22.0235429574518 | edyn = 46.019410595897 | ebond = 5.7710997625368 | eexcv = 0 | estk = -135.898458756333 | ehbond = -55.7761071245666 | exstk = -23.7569094530677 | ecoaxstk = 0 | edh = 5.03717960376587 | epot = -204.623195967664 | etot = -158.603785371767
+449200  ekin = 22.204840391447 |  erot = 23.2785978742468 | edyn = 45.4834382656938 | ebond = 8.28622202077839 | eexcv = 0.0204409000264151 | estk = -136.452592406396 | ehbond = -54.1873463494689 | exstk = -22.9124627458908 | ecoaxstk = 0 | edh = 5.06640067385838 | epot = -200.179337907093 | etot = -154.695899641399
+449300  ekin = 23.7694892154003 |  erot = 20.4132017503115 | edyn = 44.1826909657118 | ebond = 7.99742682482336 | eexcv = 0 | estk = -136.093585192149 | ehbond = -57.6988518307871 | exstk = -24.4177200120122 | ecoaxstk = 0 | edh = 4.91173239341453 | epot = -205.300997816711 | etot = -161.118306850999
+449400  ekin = 23.8307348144188 |  erot = 21.4631714086567 | edyn = 45.2939062230755 | ebond = 6.58798023396166 | eexcv = 0.00027567043718905 | estk = -136.22681059127 | ehbond = -54.0714909898661 | exstk = -24.2684337564123 | ecoaxstk = 0 | edh = 4.96357917166895 | epot = -203.014900261481 | etot = -157.720994038406
+449500  ekin = 23.7219942130691 |  erot = 23.8452368027145 | edyn = 47.5672310157836 | ebond = 6.74451888185668 | eexcv = 0.00899117287185687 | estk = -137.453218739519 | ehbond = -57.8898659376614 | exstk = -23.6544858180796 | ecoaxstk = 0 | edh = 4.89968491450236 | epot = -207.34437552603 | etot = -159.777144510246
+449600  ekin = 22.5835907829041 |  erot = 24.7603204001219 | edyn = 47.343911183026 | ebond = 6.83513561927741 | eexcv = 0 | estk = -138.11577445047 | ehbond = -56.0841797475105 | exstk = -25.2581171407605 | ecoaxstk = 0 | edh = 4.8834858412112 | epot = -207.739449878253 | etot = -160.395538695227
+449700  ekin = 22.2932629631191 |  erot = 23.4721411975073 | edyn = 45.7654041606264 | ebond = 7.02135210132628 | eexcv = 0 | estk = -138.899983827561 | ehbond = -54.3448792464033 | exstk = -23.9445122450071 | ecoaxstk = 0 | edh = 4.82126659918346 | epot = -205.346756618462 | etot = -159.581352457836
+449800  ekin = 23.580012594483 |  erot = 22.9130651236497 | edyn = 46.4930777181327 | ebond = 5.64740389312288 | eexcv = 0.00474294803395527 | estk = -136.669429526058 | ehbond = -57.074996872695 | exstk = -23.8616027404375 | ecoaxstk = 0 | edh = 4.73194067725216 | epot = -207.221941620782 | etot = -160.728863902649
+449900  ekin = 23.8402146087101 |  erot = 23.163531509047 | edyn = 47.0037461177571 | ebond = 7.70131491351662 | eexcv = 0 | estk = -136.105423012315 | ehbond = -60.8264147979627 | exstk = -24.8769798109946 | ecoaxstk = 0 | edh = 4.737888839648 | epot = -209.369613868107 | etot = -162.36586775035
+450000  ekin = 20.4606396847337 |  erot = 22.0790552134487 | edyn = 42.5396948981824 | ebond = 7.89175674086395 | eexcv = 0 | estk = -138.643858039622 | ehbond = -56.901313558597 | exstk = -25.384142055641 | ecoaxstk = 0 | edh = 4.85082449810132 | epot = -208.186732414894 | etot = -165.647037516712
+450100  ekin = 19.8020454587019 |  erot = 21.5174654745867 | edyn = 41.3195109332886 | ebond = 5.06921498170763 | eexcv = 0 | estk = -136.420295164583 | ehbond = -58.2796888772076 | exstk = -24.2395622021156 | ecoaxstk = 0 | edh = 4.78900908655042 | epot = -209.081322175648 | etot = -167.76181124236
+450200  ekin = 20.8886352380178 |  erot = 21.8051194253605 | edyn = 42.6937546633783 | ebond = 6.63955791079077 | eexcv = 0 | estk = -139.103115532919 | ehbond = -55.8306226364223 | exstk = -25.1233218943846 | ecoaxstk = 0 | edh = 4.75886200845498 | epot = -208.65864014448 | etot = -165.964885481102
+450300  ekin = 21.5076380940021 |  erot = 21.7735712933104 | edyn = 43.2812093873126 | ebond = 6.89600838230939 | eexcv = 0 | estk = -141.869292652077 | ehbond = -56.0712907267236 | exstk = -24.4357703530548 | ecoaxstk = 0 | edh = 4.79824341062619 | epot = -210.68210193892 | etot = -167.400892551608
+450400  ekin = 19.8868464298016 |  erot = 22.4858631156138 | edyn = 42.3727095454155 | ebond = 6.43004842020997 | eexcv = 0 | estk = -138.348283508289 | ehbond = -55.7029797479678 | exstk = -25.1238440615478 | ecoaxstk = 0 | edh = 4.82336213355384 | epot = -207.921696764041 | etot = -165.548987218625
+450500  ekin = 22.7817336491189 |  erot = 20.7465853840822 | edyn = 43.5283190332011 | ebond = 6.22117583530264 | eexcv = 0 | estk = -138.648101246621 | ehbond = -58.8229706685046 | exstk = -23.6633058205518 | ecoaxstk = 0 | edh = 4.79270682139962 | epot = -210.120495078976 | etot = -166.592176045774
+450600  ekin = 25.4441058818047 |  erot = 21.6987454743076 | edyn = 47.1428513561123 | ebond = 5.47966408176083 | eexcv = 0 | estk = -139.557849889913 | ehbond = -57.4549948252527 | exstk = -24.8400293650727 | ecoaxstk = 0 | edh = 4.81984601640196 | epot = -211.553363982075 | etot = -164.410512625963
+450700  ekin = 22.8064242298864 |  erot = 19.7470600968097 | edyn = 42.5534843266961 | ebond = 5.98697275334722 | eexcv = 0 | estk = -140.062780825567 | ehbond = -54.5059143927567 | exstk = -24.5694561677689 | ecoaxstk = 0 | edh = 4.8420192942765 | epot = -208.309159338469 | etot = -165.755675011773
+450800  ekin = 21.678281832979 |  erot = 23.7018682969046 | edyn = 45.3801501298837 | ebond = 6.33134668960609 | eexcv = 0 | estk = -139.722425383981 | ehbond = -54.8614467489641 | exstk = -23.4704172316895 | ecoaxstk = 0 | edh = 4.92276254723773 | epot = -206.800180127791 | etot = -161.420029997907
+450900  ekin = 22.7861691015473 |  erot = 23.5384430718951 | edyn = 46.3246121734424 | ebond = 7.06036269434614 | eexcv = 0 | estk = -138.831385547972 | ehbond = -54.7128139752106 | exstk = -26.4183935111942 | ecoaxstk = 0 | edh = 4.92598205162868 | epot = -207.976248288402 | etot = -161.651636114959
+451000  ekin = 20.9774231137337 |  erot = 21.7874090588665 | edyn = 42.7648321726002 | ebond = 6.83067292822162 | eexcv = 0 | estk = -140.059876659849 | ehbond = -53.6033225901677 | exstk = -24.7265155768559 | ecoaxstk = 0 | edh = 4.98982013706491 | epot = -206.569221761586 | etot = -163.804389588985
+451100  ekin = 21.8513396497945 |  erot = 22.9983284508792 | edyn = 44.8496681006738 | ebond = 6.73495388049708 | eexcv = 0 | estk = -139.601139515144 | ehbond = -56.429526560183 | exstk = -24.0811072683844 | ecoaxstk = 0 | edh = 4.94740843153099 | epot = -208.429411031684 | etot = -163.57974293101
+451200  ekin = 21.2543981459944 |  erot = 21.1378348480799 | edyn = 42.3922329940743 | ebond = 6.5100635295883 | eexcv = 0 | estk = -140.730322365426 | ehbond = -56.943977259383 | exstk = -23.4471462581134 | ecoaxstk = 0 | edh = 4.98181841351152 | epot = -209.629563939822 | etot = -167.237330945748
+451300  ekin = 21.6551615492048 |  erot = 24.8481598003167 | edyn = 46.5033213495215 | ebond = 6.02666159582105 | eexcv = 0 | estk = -137.63188389861 | ehbond = -54.980492639487 | exstk = -24.4035202456821 | ecoaxstk = 0 | edh = 4.97964814414485 | epot = -206.009587043813 | etot = -159.506265694291
+451400  ekin = 22.6868776772773 |  erot = 23.8164558632308 | edyn = 46.5033335405081 | ebond = 7.24505509872154 | eexcv = 0 | estk = -140.672296372645 | ehbond = -53.4205988082656 | exstk = -24.6815380234703 | ecoaxstk = 0 | edh = 4.99333539336117 | epot = -206.536042712299 | etot = -160.03270917179
+451500  ekin = 21.0695583659478 |  erot = 22.1971989108466 | edyn = 43.2667572767945 | ebond = 6.7032244044114 | eexcv = 0 | estk = -138.494614713331 | ehbond = -54.1363757371463 | exstk = -24.5978950891858 | ecoaxstk = 0 | edh = 4.84771110652463 | epot = -205.677950028727 | etot = -162.411192751933
+451600  ekin = 20.5232096674428 |  erot = 21.6641509664611 | edyn = 42.187360633904 | ebond = 6.63621799859262 | eexcv = 0 | estk = -138.059687610651 | ehbond = -55.4763423253639 | exstk = -24.843809167244 | ecoaxstk = 0 | edh = 4.74486822689552 | epot = -206.998752877771 | etot = -164.811392243867
+451700  ekin = 23.0928778026031 |  erot = 21.1965737366737 | edyn = 44.2894515392768 | ebond = 7.18619155143666 | eexcv = 0 | estk = -138.883299189391 | ehbond = -57.875300513948 | exstk = -23.7350882691265 | ecoaxstk = 0 | edh = 4.80631405048754 | epot = -208.501182370541 | etot = -164.211730831264
+451800  ekin = 19.8237372874895 |  erot = 23.4433793073102 | edyn = 43.2671165947997 | ebond = 7.06015614532537 | eexcv = 0 | estk = -136.801765997477 | ehbond = -60.5909379195346 | exstk = -24.0373154351774 | ecoaxstk = 0 | edh = 4.75116123378241 | epot = -209.618701973081 | etot = -166.351585378281
+451900  ekin = 20.2008128300889 |  erot = 22.4243883820882 | edyn = 42.6252012121772 | ebond = 7.38468451456552 | eexcv = 0 | estk = -137.024062968638 | ehbond = -58.6401759477104 | exstk = -24.6458541846279 | ecoaxstk = 0 | edh = 4.73764855796108 | epot = -208.18776002845 | etot = -165.562558816272
+452000  ekin = 20.1538478351775 |  erot = 23.0421921011951 | edyn = 43.1960399363725 | ebond = 7.50278391009174 | eexcv = 0 | estk = -138.153952922809 | ehbond = -59.2080654387862 | exstk = -24.3253449478367 | ecoaxstk = 0 | edh = 4.72875506046601 | epot = -209.455824338874 | etot = -166.259784402502
+452100  ekin = 21.4205535471142 |  erot = 19.7771166516119 | edyn = 41.1976701987262 | ebond = 6.99523151385927 | eexcv = 0 | estk = -137.657231276249 | ehbond = -59.735176734357 | exstk = -24.6997420931174 | ecoaxstk = 0 | edh = 4.74353978230769 | epot = -210.353378807556 | etot = -169.15570860883
+452200  ekin = 22.0483052459642 |  erot = 22.816289710485 | edyn = 44.8645949564491 | ebond = 6.26043861676246 | eexcv = 0 | estk = -139.007308292584 | ehbond = -57.7630556735133 | exstk = -25.6357227649276 | ecoaxstk = 0 | edh = 4.74819395301163 | epot = -211.397454161251 | etot = -166.532859204802
+452300  ekin = 22.6476398067247 |  erot = 22.0260189171479 | edyn = 44.6736587238725 | ebond = 6.85211289033309 | eexcv = 0 | estk = -140.355447861975 | ehbond = -55.6755128186605 | exstk = -24.9402447264869 | ecoaxstk = 0 | edh = 4.79389020699127 | epot = -209.325202309798 | etot = -164.651543585926
+452400  ekin = 21.6720323308702 |  erot = 23.8745533051151 | edyn = 45.5465856359852 | ebond = 6.52451676094224 | eexcv = 0 | estk = -137.520857635686 | ehbond = -54.9900832284509 | exstk = -23.5118920417985 | ecoaxstk = 0 | edh = 4.78317764307146 | epot = -204.715138501922 | etot = -159.168552865937
+452500  ekin = 22.8644795143146 |  erot = 23.136238366848 | edyn = 46.0007178811626 | ebond = 6.91975475548901 | eexcv = 0 | estk = -136.414559275046 | ehbond = -55.0592897542785 | exstk = -26.2917628063768 | ecoaxstk = 0 | edh = 4.7728305738569 | epot = -206.073026506355 | etot = -160.072308625192
+452600  ekin = 22.3021814355925 |  erot = 22.4831619328324 | edyn = 44.7853433684249 | ebond = 7.35156611134539 | eexcv = 0 | estk = -134.146488452407 | ehbond = -59.0238633778142 | exstk = -24.791228195833 | ecoaxstk = 0 | edh = 4.76441645954793 | epot = -205.845597455161 | etot = -161.060254086736
+452700  ekin = 22.2171041276046 |  erot = 20.7082628270098 | edyn = 42.9253669546144 | ebond = 5.20144095804729 | eexcv = 0 | estk = -137.291505968937 | ehbond = -56.69942404089 | exstk = -24.7626849292475 | ecoaxstk = 0 | edh = 4.77850433260697 | epot = -208.77366964842 | etot = -165.848302693806
+452800  ekin = 19.7443509311569 |  erot = 23.5605641155564 | edyn = 43.3049150467133 | ebond = 7.45581595702458 | eexcv = 0 | estk = -137.825480836028 | ehbond = -60.7502275462461 | exstk = -24.3736977457765 | ecoaxstk = 0 | edh = 4.84932217632743 | epot = -210.644267994699 | etot = -167.339352947986
+452900  ekin = 20.1697734887827 |  erot = 23.3700691759028 | edyn = 43.5398426646855 | ebond = 7.78915618061208 | eexcv = 0 | estk = -137.893541067234 | ehbond = -58.1203317374881 | exstk = -24.418893806736 | ecoaxstk = 0 | edh = 4.77106213559942 | epot = -207.872548295246 | etot = -164.332705630561
+453000  ekin = 21.0978365294449 |  erot = 23.4353396617116 | edyn = 44.5331761911566 | ebond = 7.27014381546822 | eexcv = 0 | estk = -134.402045603021 | ehbond = -58.132641081916 | exstk = -26.3848282614364 | ecoaxstk = 0 | edh = 4.77014180367835 | epot = -206.879229327227 | etot = -162.34605313607
+453100  ekin = 19.1897143292928 |  erot = 21.3707233193688 | edyn = 40.5604376486617 | ebond = 7.70358761005481 | eexcv = 0 | estk = -135.134346823169 | ehbond = -58.2681741368977 | exstk = -25.3371267134823 | ecoaxstk = 0 | edh = 4.65488904413832 | epot = -206.381171019355 | etot = -165.820733370694
+453200  ekin = 21.2291129826956 |  erot = 21.5020689262406 | edyn = 42.7311819089363 | ebond = 7.11700763152003 | eexcv = 0 | estk = -139.44359974705 | ehbond = -57.5717611715722 | exstk = -23.8078182330794 | ecoaxstk = 0 | edh = 4.74870767450563 | epot = -208.957463845676 | etot = -166.22628193674
+453300  ekin = 21.7243653633623 |  erot = 26.2746382366255 | edyn = 47.9990035999878 | ebond = 6.62052590362687 | eexcv = 0 | estk = -139.018757904985 | ehbond = -59.6720456814245 | exstk = -25.5691141402632 | ecoaxstk = 0 | edh = 4.7243461938258 | epot = -212.91504562922 | etot = -164.916042029233
+453400  ekin = 23.5212464688898 |  erot = 19.3223084937427 | edyn = 42.8435549626325 | ebond = 5.75290304961468 | eexcv = 0 | estk = -137.764054938635 | ehbond = -59.130482995526 | exstk = -24.9544042368372 | ecoaxstk = 0 | edh = 4.71478293805114 | epot = -211.381256183332 | etot = -168.537701220699
+453500  ekin = 22.8847947570292 |  erot = 21.3521233854651 | edyn = 44.2369181424943 | ebond = 7.4653418391479 | eexcv = 0 | estk = -136.531223124997 | ehbond = -52.9837479197776 | exstk = -26.3162918050241 | ecoaxstk = 0 | edh = 4.67124513236493 | epot = -203.694675878286 | etot = -159.457757735792
+453600  ekin = 21.632991038445 |  erot = 21.3471978450956 | edyn = 42.9801888835406 | ebond = 8.57071339176736 | eexcv = 0 | estk = -136.258487418886 | ehbond = -58.1595422180819 | exstk = -23.6820463809088 | ecoaxstk = 0 | edh = 4.76262763841271 | epot = -204.766734987697 | etot = -161.786546104156
+453700  ekin = 20.8230537142431 |  erot = 22.5690399794455 | edyn = 43.3920936936886 | ebond = 8.60226582835461 | eexcv = 0 | estk = -137.087326127448 | ehbond = -57.2272643790509 | exstk = -23.5044255130987 | ecoaxstk = 0 | edh = 4.74905582691543 | epot = -204.467694364327 | etot = -161.075600670639
+453800  ekin = 19.3134645911218 |  erot = 21.7509398337827 | edyn = 41.0644044249045 | ebond = 6.9685624682632 | eexcv = 0 | estk = -134.567631391165 | ehbond = -54.8695157300087 | exstk = -26.7005191803769 | ecoaxstk = 0 | edh = 4.62740857049291 | epot = -204.541695262795 | etot = -163.47729083789
+453900  ekin = 24.4619845281317 |  erot = 21.5911311252878 | edyn = 46.0531156534195 | ebond = 8.12451581368235 | eexcv = 0 | estk = -136.055042406126 | ehbond = -58.5804949191387 | exstk = -26.4473674035665 | ecoaxstk = 0 | edh = 4.65245371553025 | epot = -208.305935199619 | etot = -162.252819546199
+454000  ekin = 22.7350506223921 |  erot = 23.8277113628697 | edyn = 46.5627619852618 | ebond = 7.2088913895306 | eexcv = 0 | estk = -141.60578335382 | ehbond = -54.3746344908187 | exstk = -25.0357554372883 | ecoaxstk = 0 | edh = 4.64096799171254 | epot = -209.166313900684 | etot = -162.603551915422
+454100  ekin = 20.7784727529404 |  erot = 21.351128988287 | edyn = 42.1296017412274 | ebond = 7.6808858154593 | eexcv = 0 | estk = -139.384972219256 | ehbond = -60.345448102331 | exstk = -25.7624910255092 | ecoaxstk = 0 | edh = 4.55497805402369 | epot = -213.257047477613 | etot = -171.127445736386
+454200  ekin = 19.709745407775 |  erot = 20.0848925612011 | edyn = 39.7946379689761 | ebond = 5.85501444149653 | eexcv = 0 | estk = -136.020664047543 | ehbond = -59.0533189612097 | exstk = -25.6151625692421 | ecoaxstk = 0 | edh = 4.57160671698871 | epot = -210.262524419509 | etot = -170.467886450533
+454300  ekin = 19.906820017753 |  erot = 21.0335907588466 | edyn = 40.9404107765996 | ebond = 6.7291323753731 | eexcv = 0 | estk = -136.35639421422 | ehbond = -58.9850653026639 | exstk = -23.9861519881495 | ecoaxstk = 0 | edh = 4.68205415289991 | epot = -207.91642497676 | etot = -166.976014200161
+454400  ekin = 20.6968861882392 |  erot = 22.039235175043 | edyn = 42.7361213632822 | ebond = 6.79746015041247 | eexcv = 0 | estk = -136.276886109885 | ehbond = -56.800748271299 | exstk = -26.3436384970028 | ecoaxstk = 0 | edh = 4.67683731411378 | epot = -207.94697541366 | etot = -165.210854050378
+454500  ekin = 22.2075880496593 |  erot = 23.4111752697265 | edyn = 45.6187633193858 | ebond = 7.72385554280217 | eexcv = 0 | estk = -139.038484713575 | ehbond = -56.1409422440986 | exstk = -25.5682873389566 | ecoaxstk = 0 | edh = 4.77425931000543 | epot = -208.249599443822 | etot = -162.630836124436
+454600  ekin = 21.244335231184 |  erot = 22.1658078586649 | edyn = 43.410143089849 | ebond = 7.93122933549081 | eexcv = 0 | estk = -139.085193476134 | ehbond = -57.7444270289418 | exstk = -24.9229517063409 | ecoaxstk = 0 | edh = 4.78297117913126 | epot = -209.038371696795 | etot = -165.628228606946
+454700  ekin = 23.0483150613282 |  erot = 23.1045586624974 | edyn = 46.1528737238256 | ebond = 6.81845319508825 | eexcv = 0 | estk = -138.639478553682 | ehbond = -56.0321304397739 | exstk = -24.962095992958 | ecoaxstk = 0 | edh = 4.81651432500557 | epot = -207.99873746632 | etot = -161.845863742495
+454800  ekin = 21.9247497119407 |  erot = 20.0765682494349 | edyn = 42.0013179613756 | ebond = 7.5759005908944 | eexcv = 0 | estk = -138.011984718705 | ehbond = -55.7078838629548 | exstk = -24.8518277431379 | ecoaxstk = 0 | edh = 4.79907458725468 | epot = -206.196721146649 | etot = -164.195403185273
+454900  ekin = 21.3197602238096 |  erot = 22.7955890840242 | edyn = 44.1153493078338 | ebond = 6.32240231168732 | eexcv = 0 | estk = -140.567552221267 | ehbond = -56.7871566220687 | exstk = -24.4193480486618 | ecoaxstk = 0 | edh = 4.92955456903307 | epot = -210.522100011277 | etot = -166.406750703444
+455000  ekin = 22.2696038407493 |  erot = 22.348614118654 | edyn = 44.6182179594033 | ebond = 8.25823493276774 | eexcv = 0 | estk = -142.994214425921 | ehbond = -56.2421729299744 | exstk = -23.6042543721634 | ecoaxstk = 0 | edh = 4.95602970833136 | epot = -209.626377086959 | etot = -165.008159127556
+455100  ekin = 23.7287358133002 |  erot = 23.4156067388659 | edyn = 47.1443425521661 | ebond = 5.50144336493947 | eexcv = 0 | estk = -138.913775052971 | ehbond = -55.6880275045176 | exstk = -26.4072333726479 | ecoaxstk = 0 | edh = 4.85334122540252 | epot = -210.654251339795 | etot = -163.509908787629
+455200  ekin = 21.7881358496357 |  erot = 22.19490661966 | edyn = 43.9830424692957 | ebond = 6.24981257599417 | eexcv = 0 | estk = -137.771921252536 | ehbond = -58.3806189589018 | exstk = -24.334434426542 | ecoaxstk = 0 | edh = 4.84860234568092 | epot = -209.388559716305 | etot = -165.405517247009
+455300  ekin = 22.6759266616457 |  erot = 21.5142841220719 | edyn = 44.1902107837176 | ebond = 7.95395343033245 | eexcv = 0 | estk = -139.623745659773 | ehbond = -56.9389539301188 | exstk = -23.8731977234146 | ecoaxstk = 0 | edh = 4.80248179472728 | epot = -207.679462088246 | etot = -163.489251304529
+455400  ekin = 20.8108121202491 |  erot = 24.2034106995748 | edyn = 45.0142228198239 | ebond = 6.67814202349071 | eexcv = 0 | estk = -136.993860612421 | ehbond = -60.1012194943367 | exstk = -24.5165604978923 | ecoaxstk = 0 | edh = 4.84553128137558 | epot = -210.087967299784 | etot = -165.07374447996
+455500  ekin = 20.3691394829523 |  erot = 21.6351193456038 | edyn = 42.0042588285561 | ebond = 7.32866883907309 | eexcv = 0 | estk = -136.28476701292 | ehbond = -55.8368261911141 | exstk = -25.0809777279152 | ecoaxstk = 0 | edh = 4.74204019194057 | epot = -205.131861900936 | etot = -163.12760307238
+455600  ekin = 21.5006205223823 |  erot = 22.9021378358632 | edyn = 44.4027583582455 | ebond = 6.42662238259852 | eexcv = 0 | estk = -137.234320320655 | ehbond = -55.2465812334615 | exstk = -25.0193865950888 | ecoaxstk = 0 | edh = 4.78903432589952 | epot = -206.284631440707 | etot = -161.881873082462
+455700  ekin = 23.8846241937642 |  erot = 20.1201322774465 | edyn = 44.0047564712107 | ebond = 6.77333825622325 | eexcv = 0 | estk = -135.958374734347 | ehbond = -55.5988147434691 | exstk = -25.1640050863804 | ecoaxstk = 0 | edh = 4.66192813319087 | epot = -205.285928174782 | etot = -161.281171703572
+455800  ekin = 23.0647804969365 |  erot = 21.8644028737827 | edyn = 44.9291833707192 | ebond = 7.92381957790464 | eexcv = 0.0106328590054117 | estk = -135.201786230594 | ehbond = -58.6962875621849 | exstk = -24.0723707683516 | ecoaxstk = 0 | edh = 4.65447768071114 | epot = -205.381514443509 | etot = -160.45233107279
+455900  ekin = 22.7292061267242 |  erot = 23.7994417338727 | edyn = 46.528647860597 | ebond = 5.81751612543933 | eexcv = 0 | estk = -135.206008490967 | ehbond = -57.7192512794752 | exstk = -26.2183064863984 | ecoaxstk = 0 | edh = 4.71458996011228 | epot = -208.611460171289 | etot = -162.082812310692
+456000  ekin = 20.0739318251678 |  erot = 20.2096147641445 | edyn = 40.2835465893123 | ebond = 6.54722434988216 | eexcv = 0 | estk = -138.960554141202 | ehbond = -56.6304810521661 | exstk = -25.7849143357192 | ecoaxstk = 0 | edh = 4.74945787927681 | epot = -210.079267299928 | etot = -169.795720710616
+456100  ekin = 20.4683838249378 |  erot = 21.8149150608845 | edyn = 42.2832988858223 | ebond = 6.35682591129654 | eexcv = 0 | estk = -134.826009807379 | ehbond = -57.2237113999868 | exstk = -25.0192953142128 | ecoaxstk = 0 | edh = 4.75439252403381 | epot = -205.957798086248 | etot = -163.674499200426
+456200  ekin = 19.5736861999335 |  erot = 23.7751925379121 | edyn = 43.3488787378456 | ebond = 6.22801969726798 | eexcv = 0 | estk = -135.925801415115 | ehbond = -58.1307699359402 | exstk = -25.5184948629279 | ecoaxstk = 0 | edh = 4.74947299954539 | epot = -208.59757351717 | etot = -165.248694779324
+456300  ekin = 20.9242855047179 |  erot = 21.7129146244881 | edyn = 42.6372001292061 | ebond = 8.02907036048142 | eexcv = 0 | estk = -139.20481601329 | ehbond = -56.1377499491779 | exstk = -25.4170830094842 | ecoaxstk = 0 | edh = 4.86153987165756 | epot = -207.869038739813 | etot = -165.231838610607
+456400  ekin = 21.8322245982513 |  erot = 22.1399562760362 | edyn = 43.9721808742874 | ebond = 6.1638136292851 | eexcv = 0 | estk = -136.682701739764 | ehbond = -55.9537285405301 | exstk = -25.9221080881623 | ecoaxstk = 0 | edh = 4.81646622480822 | epot = -207.578258514363 | etot = -163.606077640075
+456500  ekin = 20.1388076108763 |  erot = 23.1041527113035 | edyn = 43.2429603221798 | ebond = 6.9056741813879 | eexcv = 0 | estk = -133.737801669256 | ehbond = -55.6382061347545 | exstk = -25.1609733033332 | ecoaxstk = 0 | edh = 4.78606518054864 | epot = -202.845241745407 | etot = -159.602281423227
+456600  ekin = 21.9820630796327 |  erot = 23.1603205337922 | edyn = 45.142383613425 | ebond = 6.70580415640212 | eexcv = 0 | estk = -134.540562564053 | ehbond = -56.8407387196248 | exstk = -24.3473582371303 | ecoaxstk = 0 | edh = 4.81639837182876 | epot = -204.206456992577 | etot = -159.064073379152
+456700  ekin = 22.1306925025949 |  erot = 22.6667157527116 | edyn = 44.7974082553066 | ebond = 6.16100198588316 | eexcv = 0 | estk = -137.647344780886 | ehbond = -56.3672841934781 | exstk = -24.0524582711954 | ecoaxstk = 0 | edh = 4.89695684818383 | epot = -207.009128411493 | etot = -162.211720156186
+456800  ekin = 23.1396156482178 |  erot = 22.1642942880008 | edyn = 45.3039099362186 | ebond = 6.42973105927143 | eexcv = 0 | estk = -140.741608833384 | ehbond = -57.9598303160339 | exstk = -24.2812512201777 | ecoaxstk = 0 | edh = 4.99787716057712 | epot = -211.555082149747 | etot = -166.251172213528
+456900  ekin = 22.0662868202415 |  erot = 20.4344754658999 | edyn = 42.5007622861414 | ebond = 6.73298067662936 | eexcv = 0 | estk = -138.139004167357 | ehbond = -58.8774713123368 | exstk = -25.1827617883605 | ecoaxstk = 0 | edh = 5.01267123583307 | epot = -210.453585355592 | etot = -167.952823069451
+457000  ekin = 20.759734613857 |  erot = 19.3730365623875 | edyn = 40.1327711762446 | ebond = 6.79200281638441 | eexcv = 0 | estk = -139.02586166441 | ehbond = -56.0173944103518 | exstk = -24.0203291106228 | ecoaxstk = 0 | edh = 4.96585274015539 | epot = -207.305729628845 | etot = -167.1729584526
+457100  ekin = 22.7555077577299 |  erot = 20.5460699546423 | edyn = 43.3015777123722 | ebond = 7.76382629565012 | eexcv = 0 | estk = -138.993017492568 | ehbond = -56.1931268834837 | exstk = -23.1933692639933 | ecoaxstk = 0 | edh = 4.98779021874762 | epot = -205.627897125647 | etot = -162.326319413275
+457200  ekin = 23.8992959066021 |  erot = 21.7825516662087 | edyn = 45.6818475728108 | ebond = 7.26697688655523 | eexcv = 0 | estk = -136.419903589755 | ehbond = -55.8647216374501 | exstk = -25.093160129415 | ecoaxstk = 0 | edh = 4.89818503839327 | epot = -205.212623431672 | etot = -159.530775858861
+457300  ekin = 23.9632547896712 |  erot = 22.0768176516385 | edyn = 46.0400724413098 | ebond = 7.86529596490463 | eexcv = 0 | estk = -139.280735362331 | ehbond = -54.1145725104638 | exstk = -24.3293699623937 | ecoaxstk = 0 | edh = 4.97430636743941 | epot = -204.885075502844 | etot = -158.845003061535
+457400  ekin = 25.0387055835196 |  erot = 21.7912354365571 | edyn = 46.8299410200766 | ebond = 6.87610573554184 | eexcv = 0 | estk = -137.64682556613 | ehbond = -53.65019548048 | exstk = -23.8367368040615 | ecoaxstk = 0 | edh = 4.92737088739917 | epot = -203.330281227731 | etot = -156.500340207654
+457500  ekin = 21.9988829968908 |  erot = 20.8042938148867 | edyn = 42.8031768117774 | ebond = 7.43768514855957 | eexcv = 0 | estk = -135.832173999101 | ehbond = -55.7370207582756 | exstk = -24.5249551901565 | ecoaxstk = 0 | edh = 4.87122261552688 | epot = -203.785242183447 | etot = -160.98206537167
+457600  ekin = 23.892608903967 |  erot = 22.2353493678283 | edyn = 46.1279582717953 | ebond = 7.80959265689926 | eexcv = 0 | estk = -139.62777798278 | ehbond = -55.5740994443669 | exstk = -22.3641163253486 | ecoaxstk = 0 | edh = 4.88732051290071 | epot = -204.869080582696 | etot = -158.741122310901
+457700  ekin = 22.5939453121601 |  erot = 23.2683121596597 | edyn = 45.8622574718198 | ebond = 8.46647815122637 | eexcv = 0 | estk = -138.359308727405 | ehbond = -55.2282805165646 | exstk = -23.6565215921628 | ecoaxstk = 0 | edh = 4.8732188199315 | epot = -203.904413864974 | etot = -158.042156393154
+457800  ekin = 23.2703148380144 |  erot = 20.2473081941113 | edyn = 43.5176230321257 | ebond = 7.6745950020299 | eexcv = 0 | estk = -140.303441838484 | ehbond = -58.8429733283697 | exstk = -22.9622460964078 | ecoaxstk = 0 | edh = 4.98757005607054 | epot = -209.446496205161 | etot = -165.928873173035
+457900  ekin = 22.7440176249699 |  erot = 19.6553480013259 | edyn = 42.3993656262958 | ebond = 6.77585987952265 | eexcv = 0 | estk = -140.95249493288 | ehbond = -55.7991801273739 | exstk = -23.9278565512106 | ecoaxstk = 0 | edh = 4.934186805819 | epot = -208.969484926122 | etot = -166.570119299827
+458000  ekin = 20.9597300881799 |  erot = 19.6804200660083 | edyn = 40.6401501541882 | ebond = 7.43633029867779 | eexcv = 0 | estk = -141.246253553711 | ehbond = -55.2215013988687 | exstk = -24.1984945721195 | ecoaxstk = 0 | edh = 4.89233270869906 | epot = -208.337586517322 | etot = -167.697436363134
+458100  ekin = 20.493897534726 |  erot = 20.2389775156263 | edyn = 40.7328750503523 | ebond = 8.74847354521113 | eexcv = 0 | estk = -140.823473522009 | ehbond = -57.2416396516428 | exstk = -23.3374577400099 | ecoaxstk = 0 | edh = 4.91225355721034 | epot = -207.74184381124 | etot = -167.008968760888
+458200  ekin = 21.1568330811955 |  erot = 19.1016200177469 | edyn = 40.2584530989424 | ebond = 6.30972968630449 | eexcv = 0 | estk = -139.359830018644 | ehbond = -55.541541446539 | exstk = -24.37897200286 | ecoaxstk = 0 | edh = 4.89776544069679 | epot = -208.072848341041 | etot = -167.814395242099
+458300  ekin = 20.6676985741724 |  erot = 23.3236478743345 | edyn = 43.9913464485069 | ebond = 6.37404664321759 | eexcv = 0 | estk = -139.587360705057 | ehbond = -57.9240487427393 | exstk = -24.3416754309468 | ecoaxstk = 0 | edh = 4.88194720798999 | epot = -210.597091027536 | etot = -166.605744579029
+458400  ekin = 21.7081681774057 |  erot = 22.4725766231704 | edyn = 44.1807448005761 | ebond = 6.90810749541224 | eexcv = 0 | estk = -138.193073652596 | ehbond = -55.7300671393847 | exstk = -23.5044219317863 | ecoaxstk = 0 | edh = 4.87061394142652 | epot = -205.648841286928 | etot = -161.468096486352
+458500  ekin = 20.4220873845477 |  erot = 22.4913543412776 | edyn = 42.9134417258253 | ebond = 7.31134397449903 | eexcv = 0 | estk = -140.7481817972 | ehbond = -53.5884376356254 | exstk = -24.5000073560528 | ecoaxstk = 0 | edh = 4.88998392489325 | epot = -206.635298889486 | etot = -163.721857163661
+458600  ekin = 20.8722143331737 |  erot = 21.1228476810532 | edyn = 41.9950620142269 | ebond = 7.85966709705577 | eexcv = 0 | estk = -140.153073832562 | ehbond = -57.2818905436553 | exstk = -24.9052656845151 | ecoaxstk = 0 | edh = 4.79555635416132 | epot = -209.685006609515 | etot = -167.689944595289
+458700  ekin = 21.6281411147736 |  erot = 21.8036826985906 | edyn = 43.4318238133643 | ebond = 8.10514126913256 | eexcv = 0 | estk = -134.753050231224 | ehbond = -58.782979626241 | exstk = -25.3556800728837 | ecoaxstk = 0 | edh = 4.75448269399506 | epot = -206.032085967221 | etot = -162.600262153856
+458800  ekin = 24.5371618689684 |  erot = 24.5207538078923 | edyn = 49.0579156768606 | ebond = 7.63097665446331 | eexcv = 0 | estk = -137.26815172632 | ehbond = -58.3382337999667 | exstk = -23.1559987104875 | ecoaxstk = 0 | edh = 4.73338213109625 | epot = -206.398025451214 | etot = -157.340109774354
+458900  ekin = 24.2943241990405 |  erot = 23.0570456059304 | edyn = 47.3513698049709 | ebond = 6.72660039299736 | eexcv = 0 | estk = -136.580334592037 | ehbond = -57.4819010651592 | exstk = -23.0720004536196 | ecoaxstk = 0 | edh = 4.73378953570791 | epot = -205.673846182111 | etot = -158.32247637714
+459000  ekin = 24.8428065419666 |  erot = 21.7484275623508 | edyn = 46.5912341043174 | ebond = 6.52659765251909 | eexcv = 0 | estk = -137.376820392933 | ehbond = -53.6781191727481 | exstk = -24.5106024415054 | ecoaxstk = 0 | edh = 4.74591654314711 | epot = -204.29302781152 | etot = -157.701793707203
+459100  ekin = 24.3117621371527 |  erot = 21.6802090492328 | edyn = 45.9919711863855 | ebond = 5.88078528849909 | eexcv = 0 | estk = -138.730844837494 | ehbond = -54.2964477161063 | exstk = -25.3018814747778 | ecoaxstk = 0 | edh = 4.77475008458545 | epot = -207.673638655294 | etot = -161.681667468908
+459200  ekin = 23.2289246399573 |  erot = 21.7876330438605 | edyn = 45.0165576838178 | ebond = 6.59258830033638 | eexcv = 0 | estk = -139.714073343768 | ehbond = -55.7782102342914 | exstk = -23.3278109110114 | ecoaxstk = 0 | edh = 4.96821583566877 | epot = -207.259290353065 | etot = -162.242732669247
+459300  ekin = 23.5614017734942 |  erot = 22.0186301366318 | edyn = 45.580031910126 | ebond = 6.60899452921168 | eexcv = 0 | estk = -137.832643973447 | ehbond = -57.1773954417283 | exstk = -25.0747165485393 | ecoaxstk = 0 | edh = 5.01696017112476 | epot = -208.458801263378 | etot = -162.878769353252
+459400  ekin = 20.4559314582702 |  erot = 24.0421532405216 | edyn = 44.4980846987918 | ebond = 6.1958620022771 | eexcv = 0 | estk = -138.21919256355 | ehbond = -57.497253831733 | exstk = -23.9752448941906 | ecoaxstk = 0 | edh = 5.10656118649728 | epot = -208.3892681007 | etot = -163.891183401908
+459500  ekin = 20.9548597328163 |  erot = 24.3952446335776 | edyn = 45.3501043663939 | ebond = 7.65413884256827 | eexcv = 0 | estk = -140.707365664819 | ehbond = -55.1215663449619 | exstk = -24.6601679297287 | ecoaxstk = 0 | edh = 5.03020879989925 | epot = -207.804752297043 | etot = -162.454647930649
+459600  ekin = 21.6997548851444 |  erot = 24.8473479306469 | edyn = 46.5471028157914 | ebond = 6.69220053294632 | eexcv = 0 | estk = -141.50324710488 | ehbond = -56.2331429334585 | exstk = -23.2504988754229 | ecoaxstk = 0 | edh = 5.05241861544805 | epot = -209.242269765367 | etot = -162.695166949576
+459700  ekin = 21.6712501631098 |  erot = 20.3013003949021 | edyn = 41.9725505580119 | ebond = 7.26797244569003 | eexcv = 0 | estk = -140.583845398391 | ehbond = -56.5252177480118 | exstk = -23.7590732839452 | ecoaxstk = 0 | edh = 5.04877030356322 | epot = -208.551393681094 | etot = -166.578843123082
+459800  ekin = 22.5272140160241 |  erot = 22.3974440637207 | edyn = 44.9246580797448 | ebond = 7.20198622625257 | eexcv = 0 | estk = -135.94789285521 | ehbond = -53.947675118396 | exstk = -24.7269820601923 | ecoaxstk = 0 | edh = 5.02348918695212 | epot = -202.397074620593 | etot = -157.472416540849
+459900  ekin = 20.7618927585582 |  erot = 24.4460560187459 | edyn = 45.2079487773041 | ebond = 6.17534928293505 | eexcv = 0 | estk = -138.095761998595 | ehbond = -54.6991194065288 | exstk = -24.1419953662593 | ecoaxstk = 0 | edh = 4.95001583310345 | epot = -205.811511655345 | etot = -160.603562878041
+460000  ekin = 22.3798206681404 |  erot = 22.9002796760107 | edyn = 45.2801003441511 | ebond = 6.63114663664772 | eexcv = 0.0489626537523514 | estk = -137.269097123068 | ehbond = -55.5762616661405 | exstk = -25.1826635179583 | ecoaxstk = 0 | edh = 4.88709960746142 | epot = -206.460813409306 | etot = -161.180713065155
+460100  ekin = 20.3394716797491 |  erot = 20.7443437659743 | edyn = 41.0838154457234 | ebond = 8.08152108125592 | eexcv = 0 | estk = -134.004542864354 | ehbond = -57.9181403752915 | exstk = -24.1173046486003 | ecoaxstk = 0 | edh = 4.8896961762862 | epot = -203.068770630704 | etot = -161.98495518498
+460200  ekin = 22.3529008181447 |  erot = 22.3010304944109 | edyn = 44.6539313125556 | ebond = 7.7107782600422 | eexcv = 0.0100220674750738 | estk = -137.458348016489 | ehbond = -54.3186137796992 | exstk = -25.9330954179915 | ecoaxstk = 0 | edh = 4.88966303764147 | epot = -205.099593849021 | etot = -160.445662536465
+460300  ekin = 21.2906295512811 |  erot = 21.406632316154 | edyn = 42.6972618674351 | ebond = 6.13373052822796 | eexcv = 0 | estk = -135.210063771593 | ehbond = -55.8833250053997 | exstk = -24.7038133492361 | ecoaxstk = 0 | edh = 4.84840922213348 | epot = -204.815062375867 | etot = -162.117800508432
+460400  ekin = 25.4312240086404 |  erot = 21.8319646613475 | edyn = 47.263188669988 | ebond = 5.93729073050712 | eexcv = 0 | estk = -135.951898911018 | ehbond = -56.9101388884125 | exstk = -25.5289224677425 | ecoaxstk = 0 | edh = 4.92293973921937 | epot = -207.530729797447 | etot = -160.267541127459
+460500  ekin = 25.7305600432381 |  erot = 23.0243246516863 | edyn = 48.7548846949244 | ebond = 5.5990279096336 | eexcv = 0 | estk = -136.070318621366 | ehbond = -57.3308001755025 | exstk = -24.4827347529173 | ecoaxstk = 0 | edh = 4.90270367102859 | epot = -207.382121969123 | etot = -158.627237274199
+460600  ekin = 20.8173574007639 |  erot = 22.7855453301598 | edyn = 43.6029027309238 | ebond = 6.8553376920027 | eexcv = 0 | estk = -138.703245555899 | ehbond = -58.1560681234735 | exstk = -24.1333591915235 | ecoaxstk = 0 | edh = 4.9192102876917 | epot = -209.218124891202 | etot = -165.615222160278
+460700  ekin = 22.1177040101987 |  erot = 19.9335360072294 | edyn = 42.0512400174281 | ebond = 5.11887115558046 | eexcv = 0 | estk = -139.543426625155 | ehbond = -56.8454565736447 | exstk = -24.2335399089421 | ecoaxstk = 0 | edh = 4.95323845319328 | epot = -210.550313498968 | etot = -168.49907348154
+460800  ekin = 20.2801275351518 |  erot = 22.0443931345588 | edyn = 42.3245206697107 | ebond = 6.55331660596705 | eexcv = 0 | estk = -138.365609267933 | ehbond = -57.6450639339155 | exstk = -23.9915893840811 | ecoaxstk = 0 | edh = 4.96837215526248 | epot = -208.4805738247 | etot = -166.156053154989
+460900  ekin = 20.8583967633246 |  erot = 20.9511476352446 | edyn = 41.8095443985692 | ebond = 8.21937532843742 | eexcv = 0 | estk = -140.897015405494 | ehbond = -55.6699410851284 | exstk = -24.4523247188737 | ecoaxstk = 0 | edh = 5.03085861279902 | epot = -207.76904726826 | etot = -165.959502869691
+461000  ekin = 21.5494646211428 |  erot = 21.6532250289224 | edyn = 43.2026896500652 | ebond = 6.31122974477295 | eexcv = 0 | estk = -137.122375766313 | ehbond = -57.0586919352146 | exstk = -24.1709800415308 | ecoaxstk = 0 | edh = 4.98764218349652 | epot = -207.053175814788 | etot = -163.850486164723
+461100  ekin = 21.0778129075624 |  erot = 21.8967188610139 | edyn = 42.9745317685762 | ebond = 8.06080928677715 | eexcv = 0 | estk = -138.044022359516 | ehbond = -54.6034252000201 | exstk = -25.5609839914112 | ecoaxstk = 0 | edh = 4.89313126601895 | epot = -205.254490998152 | etot = -162.279959229575
+461200  ekin = 21.9860676439599 |  erot = 20.4862034786041 | edyn = 42.472271122564 | ebond = 8.22965054096958 | eexcv = 0 | estk = -137.32956544386 | ehbond = -57.7681391569085 | exstk = -24.9930114383983 | ecoaxstk = 0 | edh = 4.85022966192524 | epot = -207.010835836272 | etot = -164.538564713708
+461300  ekin = 22.6668096538165 |  erot = 20.3106390435397 | edyn = 42.9774486973563 | ebond = 7.02716205690616 | eexcv = 0 | estk = -137.723930685948 | ehbond = -56.8730792058075 | exstk = -23.304197893442 | ecoaxstk = 0 | edh = 4.90593481356971 | epot = -205.968110914721 | etot = -162.990662217365
+461400  ekin = 21.0005527869455 |  erot = 23.2401260614501 | edyn = 44.2406788483957 | ebond = 6.52594547993938 | eexcv = 0 | estk = -137.106384431311 | ehbond = -54.8021579935879 | exstk = -24.2853561050975 | ecoaxstk = 0 | edh = 4.9598699755779 | epot = -204.708083074479 | etot = -160.467404226083
+461500  ekin = 22.8169176867772 |  erot = 23.1227024906485 | edyn = 45.9396201774257 | ebond = 7.44353875850946 | eexcv = 0 | estk = -136.088417739294 | ehbond = -60.2441503257764 | exstk = -23.1870340033402 | ecoaxstk = 0 | edh = 4.90597204182349 | epot = -207.170091268078 | etot = -161.230471090652
+461600  ekin = 21.2507140682961 |  erot = 22.7126951726393 | edyn = 43.9634092409354 | ebond = 5.58798587985575 | eexcv = 0 | estk = -135.804801062497 | ehbond = -57.7210134960786 | exstk = -22.8388062170995 | ecoaxstk = 0 | edh = 4.94922202059566 | epot = -205.827412875224 | etot = -161.864003634289
+461700  ekin = 19.7959082805825 |  erot = 23.0944624287162 | edyn = 42.8903707092988 | ebond = 7.60364436176975 | eexcv = 0 | estk = -139.337112469466 | ehbond = -55.2214247583459 | exstk = -24.1627485632229 | ecoaxstk = 0 | edh = 4.92632840761631 | epot = -206.191313021649 | etot = -163.30094231235
+461800  ekin = 21.1627452684457 |  erot = 25.1214015181362 | edyn = 46.2841467865819 | ebond = 6.6178384209941 | eexcv = 0 | estk = -137.012134073103 | ehbond = -55.2373837987365 | exstk = -24.2270162337786 | ecoaxstk = 0 | edh = 4.90270057314854 | epot = -204.955995111475 | etot = -158.671848324893
+461900  ekin = 23.5945135182814 |  erot = 22.8531191498304 | edyn = 46.4476326681118 | ebond = 6.02464828157258 | eexcv = 0.0300433874346753 | estk = -137.612646790615 | ehbond = -53.9399642126961 | exstk = -24.3788094527176 | ecoaxstk = 0 | edh = 4.88291868924742 | epot = -204.993810097774 | etot = -158.546177429662
+462000  ekin = 22.6149099476537 |  erot = 21.624600421282 | edyn = 44.2395103689357 | ebond = 7.86027137431923 | eexcv = 0.00134500782157316 | estk = -139.2722743945 | ehbond = -56.1162197503148 | exstk = -22.6090132716123 | ecoaxstk = 0 | edh = 4.89218093326003 | epot = -205.243710101026 | etot = -161.004199732091
+462100  ekin = 22.2822172470341 |  erot = 23.2071011532163 | edyn = 45.4893184002504 | ebond = 7.57295170397088 | eexcv = 0 | estk = -140.715183110286 | ehbond = -56.5420941110494 | exstk = -22.0463479096377 | ecoaxstk = 0 | edh = 4.86676494230337 | epot = -206.863908484699 | etot = -161.374590084449
+462200  ekin = 21.8772196049073 |  erot = 22.8765754195994 | edyn = 44.7537950245068 | ebond = 7.67677462300875 | eexcv = 0 | estk = -136.623895626186 | ehbond = -56.90639376139 | exstk = -23.8581946490542 | ecoaxstk = 0 | edh = 4.9639666374092 | epot = -204.747742776212 | etot = -159.993947751705
+462300  ekin = 23.8027852508666 |  erot = 23.429966162787 | edyn = 47.2327514136536 | ebond = 6.91739801072418 | eexcv = 0.0454971169409009 | estk = -138.553723238052 | ehbond = -55.4934945130863 | exstk = -24.3725199105808 | ecoaxstk = 0 | edh = 4.94261098250618 | epot = -206.514231551548 | etot = -159.281480137894
+462400  ekin = 21.2213547068001 |  erot = 22.422885380555 | edyn = 43.644240087355 | ebond = 5.70944375832317 | eexcv = 0.0253208037323376 | estk = -136.091340043336 | ehbond = -55.9010175513621 | exstk = -23.6525236586915 | ecoaxstk = 0 | edh = 4.94292783907238 | epot = -204.967188852261 | etot = -161.322948764906
+462500  ekin = 23.0509158165577 |  erot = 20.9512004733406 | edyn = 44.0021162898984 | ebond = 5.94737843367834 | eexcv = 0 | estk = -138.453542183573 | ehbond = -56.5624101448619 | exstk = -24.6594084740586 | ecoaxstk = 0 | edh = 4.91472802861397 | epot = -208.813254340202 | etot = -164.811138050303
+462600  ekin = 20.8300697137365 |  erot = 24.0739691763175 | edyn = 44.9040388900539 | ebond = 7.04448650467359 | eexcv = 0 | estk = -139.159965412431 | ehbond = -60.6890879036011 | exstk = -22.6342095393099 | ecoaxstk = 0 | edh = 4.96168286463743 | epot = -210.477093486031 | etot = -165.573054595977
+462700  ekin = 21.1963727972913 |  erot = 23.044373548856 | edyn = 44.2407463461473 | ebond = 7.11868597607881 | eexcv = 0 | estk = -139.442337684385 | ehbond = -55.4579013134913 | exstk = -23.3330257169344 | ecoaxstk = 0 | edh = 4.97284073786 | epot = -206.141738000872 | etot = -161.900991654724
+462800  ekin = 20.8146718597467 |  erot = 22.4479577896933 | edyn = 43.26262964944 | ebond = 7.56926936977143 | eexcv = 0 | estk = -138.578569873518 | ehbond = -54.5340365688671 | exstk = -22.9063547618095 | ecoaxstk = 0 | edh = 5.03477918855627 | epot = -203.414912645867 | etot = -160.152282996427
+462900  ekin = 22.126052946148 |  erot = 22.236921017668 | edyn = 44.362973963816 | ebond = 7.06432259810192 | eexcv = 0 | estk = -135.752860582694 | ehbond = -55.5596485896748 | exstk = -24.3076836676107 | ecoaxstk = 0 | edh = 4.99761798033054 | epot = -203.558252261547 | etot = -159.195278297731
+463000  ekin = 21.0159420124598 |  erot = 21.1713355901044 | edyn = 42.1872776025642 | ebond = 7.46247285403988 | eexcv = 0 | estk = -139.420086116266 | ehbond = -55.5090291135088 | exstk = -23.7781837690873 | ecoaxstk = 0 | edh = 5.08295729469947 | epot = -206.161868850123 | etot = -163.974591247559
+463100  ekin = 23.0502679470726 |  erot = 20.2265463531734 | edyn = 43.276814300246 | ebond = 7.03811254499034 | eexcv = 0 | estk = -138.822436410337 | ehbond = -56.556504618103 | exstk = -23.7749548418308 | ecoaxstk = 0 | edh = 4.99864709447234 | epot = -207.117136230808 | etot = -163.840321930562
+463200  ekin = 22.5878988026754 |  erot = 21.5001660281339 | edyn = 44.0880648308093 | ebond = 7.32071571165484 | eexcv = 0 | estk = -139.874454161493 | ehbond = -57.8013767045396 | exstk = -24.5551042396541 | ecoaxstk = 0 | edh = 4.91009240295457 | epot = -210.000126991078 | etot = -165.912062160269
+463300  ekin = 23.7346548915422 |  erot = 21.7196997677887 | edyn = 45.454354659331 | ebond = 7.09520862829602 | eexcv = 0 | estk = -139.355461636286 | ehbond = -56.7987968897661 | exstk = -23.8433994296051 | ecoaxstk = 0 | edh = 4.92517006447845 | epot = -207.977279262883 | etot = -162.522924603552
+463400  ekin = 20.4144649248592 |  erot = 20.4439285942548 | edyn = 40.858393519114 | ebond = 6.71735375155499 | eexcv = 0 | estk = -137.046644967128 | ehbond = -55.4493284528088 | exstk = -25.901142548493 | ecoaxstk = 0 | edh = 4.86433247656355 | epot = -206.815429740312 | etot = -165.957036221198
+463500  ekin = 20.1426777248884 |  erot = 20.1859299961535 | edyn = 40.3286077210419 | ebond = 7.34805242711231 | eexcv = 0 | estk = -137.059298551142 | ehbond = -55.5605217072912 | exstk = -25.880561629182 | ecoaxstk = 0 | edh = 4.86557101172137 | epot = -206.286758448781 | etot = -165.95815072774
+463600  ekin = 20.2861551332177 |  erot = 20.7412181150941 | edyn = 41.0273732483118 | ebond = 6.924623422927 | eexcv = 0 | estk = -135.423119558167 | ehbond = -55.668157672716 | exstk = -25.6761434954636 | ecoaxstk = 0 | edh = 4.86099125397693 | epot = -204.981806049443 | etot = -163.954432801131
+463700  ekin = 24.6777008557166 |  erot = 22.326972696756 | edyn = 47.0046735524726 | ebond = 6.12837716065541 | eexcv = 0 | estk = -137.133119000015 | ehbond = -59.6135556753494 | exstk = -23.4688305530661 | ecoaxstk = 0 | edh = 4.88886169059588 | epot = -209.198266377179 | etot = -162.193592824707
+463800  ekin = 23.1783435819724 |  erot = 23.1113509333142 | edyn = 46.2896945152866 | ebond = 6.07440997411683 | eexcv = 0 | estk = -136.192526443513 | ehbond = -56.0883097986946 | exstk = -24.1212843151257 | ecoaxstk = 0 | edh = 4.93607651560338 | epot = -205.391634067613 | etot = -159.101939552327
+463900  ekin = 24.5222074873642 |  erot = 24.1702352884169 | edyn = 48.6924427757811 | ebond = 5.17789940742169 | eexcv = 0 | estk = -138.113945422583 | ehbond = -57.4372375531604 | exstk = -24.0912639251363 | ecoaxstk = 0 | edh = 5.01971102714652 | epot = -209.444836466311 | etot = -160.75239369053
+464000  ekin = 24.8531078566098 |  erot = 22.2164244629527 | edyn = 47.0695323195625 | ebond = 6.7856755162228 | eexcv = 0 | estk = -139.158047609125 | ehbond = -55.5518539966696 | exstk = -23.4693308670258 | ecoaxstk = 0 | edh = 5.06629298372802 | epot = -206.32726397287 | etot = -159.257731653307
+464100  ekin = 21.4627934759488 |  erot = 24.0560335472895 | edyn = 45.5188270232383 | ebond = 7.61761070103193 | eexcv = 0 | estk = -138.879903860755 | ehbond = -57.2907685794531 | exstk = -23.9251066270402 | ecoaxstk = 0 | edh = 5.02709146866247 | epot = -207.451076897554 | etot = -161.932249874316
+464200  ekin = 22.9090624913715 |  erot = 23.1925819951033 | edyn = 46.1016444864748 | ebond = 6.89970038000389 | eexcv = 0 | estk = -138.673990850737 | ehbond = -56.7398341708871 | exstk = -23.1891865977845 | ecoaxstk = 0 | edh = 4.99298658107092 | epot = -206.710324658334 | etot = -160.608680171859
+464300  ekin = 23.4034988352027 |  erot = 21.6269122516989 | edyn = 45.0304110869017 | ebond = 6.86923699032974 | eexcv = 0 | estk = -138.686636269091 | ehbond = -53.0999548977033 | exstk = -23.5322852623054 | ecoaxstk = 0 | edh = 5.01336602278815 | epot = -203.436273415982 | etot = -158.40586232908
+464400  ekin = 22.5026689881032 |  erot = 22.0002785543665 | edyn = 44.5029475424698 | ebond = 7.61328383958871 | eexcv = 0 | estk = -136.879050402334 | ehbond = -55.754521471843 | exstk = -25.013272056146 | ecoaxstk = 0 | edh = 4.96217767471351 | epot = -205.071382416021 | etot = -160.568434873551
+464500  ekin = 23.6628992386722 |  erot = 23.6060071543823 | edyn = 47.2689063930545 | ebond = 6.59882289601936 | eexcv = 0 | estk = -136.574698673401 | ehbond = -58.1967352523153 | exstk = -24.7386486980958 | ecoaxstk = 0 | edh = 4.90969879984456 | epot = -208.001560927948 | etot = -160.732654534894
+464600  ekin = 21.0934500958433 |  erot = 23.4894534365652 | edyn = 44.5829035324084 | ebond = 5.67575120565607 | eexcv = 0 | estk = -136.452354358877 | ehbond = -55.3249946003158 | exstk = -23.9867041046446 | ecoaxstk = 0 | edh = 4.89442498359034 | epot = -205.193876874591 | etot = -160.610973342183
+464700  ekin = 22.7543350540288 |  erot = 21.2399935394125 | edyn = 43.9943285934413 | ebond = 6.45369667578991 | eexcv = 0 | estk = -134.705746786055 | ehbond = -55.0358903887273 | exstk = -25.1855810335283 | ecoaxstk = 0 | edh = 4.87314473980338 | epot = -203.600376792717 | etot = -159.606048199276
+464800  ekin = 23.9854609690173 |  erot = 22.1447537549534 | edyn = 46.1302147239707 | ebond = 7.32450563836202 | eexcv = 0 | estk = -136.569150108973 | ehbond = -57.9167045432058 | exstk = -22.9086101920839 | ecoaxstk = 0 | edh = 4.93771390658477 | epot = -205.132245299316 | etot = -159.002030575345
+464900  ekin = 22.8247723498848 |  erot = 21.1987807334815 | edyn = 44.0235530833663 | ebond = 5.89443359447558 | eexcv = 0 | estk = -135.717124640073 | ehbond = -55.0573300498166 | exstk = -25.3671087150612 | ecoaxstk = 0 | edh = 4.91481718974478 | epot = -205.33231262073 | etot = -161.308759537364
+465000  ekin = 24.37795555819 |  erot = 21.8156537880424 | edyn = 46.1936093462323 | ebond = 7.18276472044756 | eexcv = 0 | estk = -137.531810292203 | ehbond = -56.5201515740655 | exstk = -23.2245427479657 | ecoaxstk = 0 | edh = 4.9317317654498 | epot = -205.162008128337 | etot = -158.968398782105
+465100  ekin = 22.538563909895 |  erot = 23.0860374453472 | edyn = 45.6246013552422 | ebond = 6.88925411322599 | eexcv = 0 | estk = -136.229936096511 | ehbond = -58.0876751731501 | exstk = -24.2511138911676 | ecoaxstk = 0 | edh = 4.89659060256748 | epot = -206.782880445035 | etot = -161.158279089793
+465200  ekin = 23.1582991148004 |  erot = 23.3845825112459 | edyn = 46.5428816260463 | ebond = 8.074430873436 | eexcv = 0 | estk = -136.950271981399 | ehbond = -54.6701920729326 | exstk = -25.6363955539484 | ecoaxstk = 0 | edh = 4.99988392363504 | epot = -204.182544811209 | etot = -157.639663185162
+465300  ekin = 21.7833297721282 |  erot = 23.2161834005704 | edyn = 44.9995131726986 | ebond = 8.15005362581913 | eexcv = 0 | estk = -138.596267105857 | ehbond = -56.4462579587659 | exstk = -22.7453761244085 | ecoaxstk = 0 | edh = 5.00237563397771 | epot = -204.635471929235 | etot = -159.635958756536
+465400  ekin = 23.2899610814997 |  erot = 22.1784138291915 | edyn = 45.4683749106912 | ebond = 6.83615976792482 | eexcv = 0 | estk = -136.451310563474 | ehbond = -54.3783272584409 | exstk = -24.880489294826 | ecoaxstk = 0 | edh = 4.81461089179489 | epot = -204.059356457021 | etot = -158.59098154633
+465500  ekin = 22.1458662891165 |  erot = 24.1030779420481 | edyn = 46.2489442311647 | ebond = 7.38565562353823 | eexcv = 0 | estk = -136.52132963134 | ehbond = -55.8332139936295 | exstk = -23.9181531569233 | ecoaxstk = 0 | edh = 4.82557749460143 | epot = -204.061463663753 | etot = -157.812519432588
+465600  ekin = 21.754128929244 |  erot = 23.8244798436773 | edyn = 45.5786087729212 | ebond = 6.76991205367511 | eexcv = 0 | estk = -137.749944219725 | ehbond = -52.9524244300005 | exstk = -24.88241537615 | ecoaxstk = 0 | edh = 4.86292619030644 | epot = -203.951945781894 | etot = -158.373337008973
+465700  ekin = 20.7408821115055 |  erot = 21.3152919602826 | edyn = 42.0561740717881 | ebond = 6.55015323224052 | eexcv = 0 | estk = -135.281879535543 | ehbond = -55.1641963580111 | exstk = -24.7212890555252 | ecoaxstk = 0 | edh = 4.88127595853619 | epot = -203.735935758303 | etot = -161.679761686514
+465800  ekin = 20.9746185492366 |  erot = 21.3317904299611 | edyn = 42.3064089791977 | ebond = 7.05205914652502 | eexcv = 0 | estk = -136.785068854852 | ehbond = -56.2243008065625 | exstk = -23.0662040136887 | ecoaxstk = 0 | edh = 5.00137613831897 | epot = -204.02213839026 | etot = -161.715729411062
+465900  ekin = 21.0998204722067 |  erot = 23.4794082019197 | edyn = 44.5792286741264 | ebond = 6.83154655992107 | eexcv = 0 | estk = -135.366909836892 | ehbond = -55.802296863162 | exstk = -24.5185032451566 | ecoaxstk = 0 | edh = 4.94194870898465 | epot = -203.914214676305 | etot = -159.334986002179
+466000  ekin = 24.4702689784007 |  erot = 20.8960067422414 | edyn = 45.3662757206421 | ebond = 7.18449307195644 | eexcv = 0 | estk = -138.03159760189 | ehbond = -57.2678508710248 | exstk = -23.2257342061406 | ecoaxstk = 0 | edh = 4.91858654965259 | epot = -206.422103057447 | etot = -161.055827336805
+466100  ekin = 24.9742987665257 |  erot = 19.7086868104482 | edyn = 44.6829855769739 | ebond = 7.01014095224838 | eexcv = 0 | estk = -138.267161932229 | ehbond = -56.6685685408999 | exstk = -23.8237552840387 | ecoaxstk = 0 | edh = 4.89399061301759 | epot = -206.855354191902 | etot = -162.172368614928
+466200  ekin = 24.6318363495949 |  erot = 22.0872091119843 | edyn = 46.7190454615792 | ebond = 5.9574008320085 | eexcv = 0 | estk = -136.977685987386 | ehbond = -57.7502095724595 | exstk = -23.5703277721396 | ecoaxstk = 0 | edh = 4.85578255019712 | epot = -207.485039949779 | etot = -160.7659944882
+466300  ekin = 23.1947097664037 |  erot = 21.0088912954973 | edyn = 44.203601061901 | ebond = 6.79568419652107 | eexcv = 0 | estk = -136.621874901051 | ehbond = -55.1871849327413 | exstk = -24.5352617941977 | ecoaxstk = 0 | edh = 4.86131501650192 | epot = -204.687322414967 | etot = -160.483721353066
+466400  ekin = 20.9551647836261 |  erot = 21.5205216623988 | edyn = 42.4756864460249 | ebond = 8.71046885600865 | eexcv = 0.0374074546910559 | estk = -137.067362092634 | ehbond = -55.746617280612 | exstk = -24.054795497443 | ecoaxstk = 0 | edh = 4.96084066293293 | epot = -203.160057897056 | etot = -160.684371451031
+466500  ekin = 20.921949640824 |  erot = 24.1085983585888 | edyn = 45.0305479994127 | ebond = 7.60962938616186 | eexcv = 0 | estk = -138.655218684845 | ehbond = -56.9242046214224 | exstk = -24.602860255451 | ecoaxstk = 0 | edh = 4.91082892349377 | epot = -207.661825252063 | etot = -162.63127725265
+466600  ekin = 21.7560612360524 |  erot = 18.4725908127953 | edyn = 40.2286520488477 | ebond = 7.6660872192474 | eexcv = 0 | estk = -136.976725061747 | ehbond = -57.3989003528069 | exstk = -22.3745765228869 | ecoaxstk = 0 | edh = 4.99182784091457 | epot = -204.092286877279 | etot = -163.863634828431
+466700  ekin = 20.2556927254954 |  erot = 19.069259639222 | edyn = 39.3249523647175 | ebond = 6.15955590212803 | eexcv = 0 | estk = -135.933738932813 | ehbond = -56.8586853883078 | exstk = -23.436636660402 | ecoaxstk = 0 | edh = 4.98138057125098 | epot = -205.088124508143 | etot = -165.763172143426
+466800  ekin = 23.0281175117776 |  erot = 21.7086611824865 | edyn = 44.7367786942642 | ebond = 6.43269697126705 | eexcv = 0 | estk = -138.309453828588 | ehbond = -57.4002553006506 | exstk = -24.2399953117101 | ecoaxstk = 0 | edh = 4.97896134889533 | epot = -208.538046120787 | etot = -163.801267426522
+466900  ekin = 23.2733100681579 |  erot = 22.3341407090113 | edyn = 45.6074507771692 | ebond = 7.4359794843355 | eexcv = 0 | estk = -139.275456085232 | ehbond = -52.8669821714228 | exstk = -23.4496436573926 | ecoaxstk = 0 | edh = 5.01802946923986 | epot = -203.138072960472 | etot = -157.530622183303
+467000  ekin = 20.1953209853511 |  erot = 23.2753986947083 | edyn = 43.4707196800593 | ebond = 6.89736669050151 | eexcv = 0 | estk = -137.802076930937 | ehbond = -55.2435350504347 | exstk = -23.233235422816 | ecoaxstk = 0 | edh = 5.09018060375531 | epot = -204.291300109931 | etot = -160.820580429871
+467100  ekin = 23.0892748516419 |  erot = 21.8656536474254 | edyn = 44.9549284990673 | ebond = 8.91845903897256 | eexcv = 0 | estk = -138.279962558083 | ehbond = -58.7967810622089 | exstk = -23.7976593775832 | ecoaxstk = 0 | edh = 5.13873748749801 | epot = -206.817206471404 | etot = -161.862277972337
+467200  ekin = 19.6015263931816 |  erot = 22.1944676418476 | edyn = 41.7959940350292 | ebond = 8.80931143990322 | eexcv = 0 | estk = -141.399040037519 | ehbond = -55.2635692165109 | exstk = -24.3725357136184 | ecoaxstk = 0 | edh = 5.07996878854368 | epot = -207.145864739202 | etot = -165.349870704173
+467300  ekin = 19.6966734240768 |  erot = 19.3692039485884 | edyn = 39.0658773726652 | ebond = 6.85071105155967 | eexcv = 0 | estk = -141.602003320148 | ehbond = -56.6906015770996 | exstk = -23.5015109360093 | ecoaxstk = 0 | edh = 5.05482409119212 | epot = -209.888580690505 | etot = -170.82270331784
+467400  ekin = 21.1531918024854 |  erot = 20.7292124009993 | edyn = 41.8824042034847 | ebond = 6.85160603604137 | eexcv = 0 | estk = -139.395572611907 | ehbond = -59.3798447331942 | exstk = -23.556371333047 | ecoaxstk = 0 | edh = 4.98212529832042 | epot = -210.498057343787 | etot = -168.615653140302
+467500  ekin = 20.2744855695116 |  erot = 21.2310187976589 | edyn = 41.5055043671706 | ebond = 6.48917160331971 | eexcv = 0 | estk = -133.043663416187 | ehbond = -57.3564550527699 | exstk = -24.9454474034788 | ecoaxstk = 0 | edh = 4.97096758131885 | epot = -203.885426687797 | etot = -162.379922320626
+467600  ekin = 21.0109367870591 |  erot = 18.9529844045511 | edyn = 39.9639211916102 | ebond = 7.00685244564724 | eexcv = 0 | estk = -135.43000179516 | ehbond = -55.7295551523247 | exstk = -23.3446943046515 | ecoaxstk = 0 | edh = 4.95749459252753 | epot = -202.539904213961 | etot = -162.575983022351
+467700  ekin = 22.2415040467063 |  erot = 20.8273950370666 | edyn = 43.0688990837729 | ebond = 6.34529835785217 | eexcv = 0 | estk = -137.020759082326 | ehbond = -57.4543803668664 | exstk = -24.0819781546444 | ecoaxstk = 0 | edh = 4.9550576047916 | epot = -207.256761641193 | etot = -164.18786255742
+467800  ekin = 22.6674693980352 |  erot = 23.6827126333109 | edyn = 46.350182031346 | ebond = 7.07872756385598 | eexcv = 0 | estk = -136.186024160139 | ehbond = -58.8133628295586 | exstk = -24.6979231993187 | ecoaxstk = 0 | edh = 4.92017875253902 | epot = -207.698403872622 | etot = -161.348221841275
+467900  ekin = 21.4703288924582 |  erot = 23.124989327528 | edyn = 44.5953182199862 | ebond = 6.79002679680099 | eexcv = 0 | estk = -136.747567745923 | ehbond = -57.3893884806779 | exstk = -23.9808787973064 | ecoaxstk = 0 | edh = 4.93991897393078 | epot = -206.387889253176 | etot = -161.79257103319
+468000  ekin = 21.0078315660813 |  erot = 21.9058511787289 | edyn = 42.9136827448101 | ebond = 7.70929425500353 | eexcv = 0 | estk = -137.882334378372 | ehbond = -54.281845101642 | exstk = -24.5848255080082 | ecoaxstk = 0 | edh = 4.96398542470525 | epot = -204.075725308313 | etot = -161.162042563503
+468100  ekin = 23.4374199617846 |  erot = 25.2528987378016 | edyn = 48.6903186995862 | ebond = 6.77172044843543 | eexcv = 0 | estk = -138.701357085417 | ehbond = -58.0448309247433 | exstk = -24.7336831814124 | ecoaxstk = 0 | edh = 4.88011452164299 | epot = -209.828036221495 | etot = -161.137717521908
+468200  ekin = 21.6031946166426 |  erot = 22.9052233728847 | edyn = 44.5084179895273 | ebond = 7.04287957636946 | eexcv = 0 | estk = -137.840592962053 | ehbond = -55.6842693827957 | exstk = -25.0494932388562 | ecoaxstk = 0 | edh = 4.87881574962847 | epot = -206.652660257707 | etot = -162.144242268179
+468300  ekin = 21.8690097286679 |  erot = 23.2392901018952 | edyn = 45.1082998305631 | ebond = 7.60515502640491 | eexcv = 0 | estk = -138.476703085933 | ehbond = -55.6100573088553 | exstk = -23.5483426952821 | ecoaxstk = 0 | edh = 4.92351965663917 | epot = -205.106428407026 | etot = -159.998128576463
+468400  ekin = 22.1133191826818 |  erot = 22.1623697684942 | edyn = 44.2756889511761 | ebond = 6.91016901210403 | eexcv = 0 | estk = -137.790830792244 | ehbond = -58.6955617608332 | exstk = -24.8984305328746 | ecoaxstk = 0 | edh = 4.8384113909732 | epot = -209.636242682875 | etot = -165.360553731699
+468500  ekin = 21.2752003613009 |  erot = 20.119510690512 | edyn = 41.3947110518128 | ebond = 5.94859152368172 | eexcv = 0 | estk = -136.384726283351 | ehbond = -55.0378856098403 | exstk = -24.5579542600709 | ecoaxstk = 0 | edh = 4.82480325848688 | epot = -205.207171371094 | etot = -163.812460319281
+468600  ekin = 23.4230069196911 |  erot = 23.3876901772027 | edyn = 46.8106970968939 | ebond = 6.99944089702352 | eexcv = 0 | estk = -137.062916366946 | ehbond = -58.2529974471765 | exstk = -25.4285944185464 | ecoaxstk = 0 | edh = 4.83611152528478 | epot = -208.90895581036 | etot = -162.098258713466
+468700  ekin = 23.1016170691407 |  erot = 25.4696689966767 | edyn = 48.5712860658174 | ebond = 7.16350452946625 | eexcv = 0.0139622357372734 | estk = -135.419652574077 | ehbond = -57.7156638754659 | exstk = -26.1730403146359 | ecoaxstk = 0 | edh = 4.84691482436719 | epot = -207.283975174608 | etot = -158.712689108791
+468800  ekin = 22.4468488290894 |  erot = 21.0385823586755 | edyn = 43.4854311877649 | ebond = 6.9192966485863 | eexcv = 0 | estk = -136.211405451789 | ehbond = -56.4448873071394 | exstk = -24.5729051772779 | ecoaxstk = 0 | edh = 4.83991924573434 | epot = -205.469982041885 | etot = -161.98455085412
+468900  ekin = 22.1947387223212 |  erot = 20.5756130005134 | edyn = 42.7703517228347 | ebond = 7.48652058512267 | eexcv = 0 | estk = -136.895463617716 | ehbond = -56.842090677827 | exstk = -23.9900835342139 | ecoaxstk = 0 | edh = 4.96517789047915 | epot = -205.275939354155 | etot = -162.50558763132
+469000  ekin = 21.5363790837484 |  erot = 23.615200282669 | edyn = 45.1515793664174 | ebond = 6.42160909217665 | eexcv = 0.00397391359683064 | estk = -139.057601199261 | ehbond = -56.2319063581179 | exstk = -24.0426832780768 | ecoaxstk = 0 | edh = 5.0029187580966 | epot = -207.903689071586 | etot = -162.752109705168
+469100  ekin = 22.8688228345536 |  erot = 21.743734062342 | edyn = 44.6125568968956 | ebond = 7.24138067413277 | eexcv = 0 | estk = -137.941145557486 | ehbond = -56.8127579747521 | exstk = -22.2487449729258 | ecoaxstk = 0 | edh = 4.94883880063513 | epot = -204.812429030396 | etot = -160.199872133501
+469200  ekin = 22.3220129104145 |  erot = 21.2420233173055 | edyn = 43.56403622772 | ebond = 6.50885520582819 | eexcv = 0 | estk = -136.242681373051 | ehbond = -55.7012056630271 | exstk = -23.6620331077433 | ecoaxstk = 0 | edh = 4.99298010454723 | epot = -204.104084833446 | etot = -160.540048605726
+469300  ekin = 21.8711085364221 |  erot = 21.0395738973499 | edyn = 42.9106824337721 | ebond = 7.31569987137476 | eexcv = 0.0245958794712715 | estk = -138.296860786389 | ehbond = -54.9902279137293 | exstk = -23.4596093501499 | ecoaxstk = 0 | edh = 5.09472669690879 | epot = -204.311675602513 | etot = -161.400993168741
+469400  ekin = 21.2058774052018 |  erot = 22.6232019386527 | edyn = 43.8290793438545 | ebond = 7.04970654945526 | eexcv = 0 | estk = -136.939372774999 | ehbond = -54.3316838875321 | exstk = -23.2930557256808 | ecoaxstk = 0 | edh = 5.000839746322 | epot = -202.513566092434 | etot = -158.68448674858
+469500  ekin = 22.4686937110869 |  erot = 21.4019353910071 | edyn = 43.870629102094 | ebond = 6.82328437217153 | eexcv = 0 | estk = -137.45934602654 | ehbond = -56.4316451408877 | exstk = -24.2323043606365 | ecoaxstk = 0 | edh = 4.98358908469265 | epot = -206.3164220712 | etot = -162.445792969106
+469600  ekin = 22.4576983856803 |  erot = 21.308514511061 | edyn = 43.7662128967414 | ebond = 7.62090333634274 | eexcv = 0 | estk = -135.000093492018 | ehbond = -58.6943142650832 | exstk = -25.9088688286732 | ecoaxstk = 0 | edh = 4.92842572730561 | epot = -207.053947522127 | etot = -163.287734625385
+469700  ekin = 24.5435202105761 |  erot = 21.5278822287541 | edyn = 46.0714024393302 | ebond = 7.30788949231211 | eexcv = 0 | estk = -139.018035145365 | ehbond = -57.1624848605722 | exstk = -24.0196524680808 | ecoaxstk = 0 | edh = 4.9176226048513 | epot = -207.974660376855 | etot = -161.903257937525
+469800  ekin = 23.8274548391562 |  erot = 22.7140382257905 | edyn = 46.5414930649466 | ebond = 5.32479420294023 | eexcv = 0.00437202043865673 | estk = -139.643498998665 | ehbond = -55.1573378876231 | exstk = -23.6215495168548 | ecoaxstk = 0 | edh = 4.87004769057708 | epot = -208.223172489187 | etot = -161.68167942424
+469900  ekin = 22.4928023717244 |  erot = 20.9006233484816 | edyn = 43.393425720206 | ebond = 6.3315036982535 | eexcv = 0 | estk = -138.799324653391 | ehbond = -57.610764400746 | exstk = -23.7572940968105 | ecoaxstk = 0 | edh = 4.91712233760083 | epot = -208.918757115093 | etot = -165.525331394887
+470000  ekin = 24.036921289242 |  erot = 23.7574124229074 | edyn = 47.7943337121493 | ebond = 7.63750396938498 | eexcv = 0 | estk = -139.430111097437 | ehbond = -58.0669120735185 | exstk = -24.3684627339944 | ecoaxstk = 0 | edh = 4.87468093752283 | epot = -209.353300998042 | etot = -161.558967285893
+470100  ekin = 23.7227416534072 |  erot = 22.7421746593813 | edyn = 46.4649163127884 | ebond = 6.76002572398011 | eexcv = 0 | estk = -136.506553578464 | ehbond = -58.0056037349973 | exstk = -24.0934575744421 | ecoaxstk = 0 | edh = 4.80303657006301 | epot = -207.042552593861 | etot = -160.577636281072
+470200  ekin = 21.308967342883 |  erot = 23.7083773238989 | edyn = 45.0173446667819 | ebond = 7.99644219293643 | eexcv = 0 | estk = -137.649723226829 | ehbond = -55.3222917595414 | exstk = -23.9757782312973 | ecoaxstk = 0 | edh = 4.88165751397705 | epot = -204.069693510754 | etot = -159.052348843972
+470300  ekin = 22.332100174818 |  erot = 22.3203559247719 | edyn = 44.65245609959 | ebond = 6.75813617724855 | eexcv = 0 | estk = -137.884065599425 | ehbond = -52.9920720443059 | exstk = -23.680931242826 | ecoaxstk = 0 | edh = 4.9036451882637 | epot = -202.895287521045 | etot = -158.242831421455
+470400  ekin = 21.1116663988882 |  erot = 24.6388505761465 | edyn = 45.7505169750348 | ebond = 7.069320852403 | eexcv = 0 | estk = -137.636554027651 | ehbond = -57.5685703573704 | exstk = -23.2879323725201 | ecoaxstk = 0 | edh = 4.8429410463799 | epot = -206.580794858759 | etot = -160.830277883724
+470500  ekin = 23.2382817567487 |  erot = 24.3283664914097 | edyn = 47.5666482481585 | ebond = 7.33199315926142 | eexcv = 0 | estk = -137.658492893088 | ehbond = -55.100971432963 | exstk = -23.7012932259361 | ecoaxstk = 0 | edh = 4.87211378012422 | epot = -204.256650612601 | etot = -156.690002364443
+470600  ekin = 21.5571702844336 |  erot = 21.8281628513086 | edyn = 43.3853331357422 | ebond = 7.16735609616382 | eexcv = 0 | estk = -137.608861722964 | ehbond = -53.420738176964 | exstk = -25.316027291709 | ecoaxstk = 0 | edh = 4.89948517767 | epot = -204.278785917804 | etot = -160.893452782061
+470700  ekin = 22.6556428143461 |  erot = 19.5816733911671 | edyn = 42.2373162055132 | ebond = 7.061769366012 | eexcv = 0 | estk = -137.446808887718 | ehbond = -57.2032667112258 | exstk = -24.9327711243218 | ecoaxstk = 0 | edh = 4.80294115813419 | epot = -207.718136199119 | etot = -165.480819993606
+470800  ekin = 21.7971377657742 |  erot = 19.4086799265149 | edyn = 41.2058176922891 | ebond = 6.23191646642125 | eexcv = 0 | estk = -138.603157907873 | ehbond = -56.1257754432938 | exstk = -25.448510578462 | ecoaxstk = 0 | edh = 4.84150129167447 | epot = -209.104026171533 | etot = -167.898208479244
+470900  ekin = 21.1604912450519 |  erot = 22.8516052743967 | edyn = 44.0120965194486 | ebond = 6.53076138547675 | eexcv = 0 | estk = -135.02794917944 | ehbond = -59.9938545698572 | exstk = -25.4375303978675 | ecoaxstk = 0 | edh = 4.72603627347201 | epot = -209.202536488216 | etot = -165.190439968768
+471000  ekin = 20.7772129725172 |  erot = 21.9307244932731 | edyn = 42.7079374657903 | ebond = 6.36611158620203 | eexcv = 0 | estk = -134.911890820973 | ehbond = -57.362848217575 | exstk = -26.0638903635863 | ecoaxstk = 0 | edh = 4.66842421957391 | epot = -207.304093596359 | etot = -164.596156130568
+471100  ekin = 22.3078090861885 |  erot = 22.8530094151877 | edyn = 45.1608185013762 | ebond = 5.70636233631486 | eexcv = 0 | estk = -135.754602624303 | ehbond = -60.172215226815 | exstk = -25.7717148473341 | ecoaxstk = 0 | edh = 4.68036706200563 | epot = -211.311803300131 | etot = -166.150984798755
+471200  ekin = 20.950216911204 |  erot = 18.424743370886 | edyn = 39.37496028209 | ebond = 6.71520954044239 | eexcv = 0 | estk = -137.28038962712 | ehbond = -56.680456307053 | exstk = -25.087199557473 | ecoaxstk = 0 | edh = 4.74852187484555 | epot = -207.584314076359 | etot = -168.209353794269
+471300  ekin = 21.2009449289447 |  erot = 21.9868793515023 | edyn = 43.187824280447 | ebond = 6.75145969109233 | eexcv = 0 | estk = -136.246173812551 | ehbond = -58.1961020514642 | exstk = -24.1330285788074 | ecoaxstk = 0 | edh = 4.76679749073163 | epot = -207.057047260998 | etot = -163.869222980551
+471400  ekin = 23.2577921982903 |  erot = 22.5179432112904 | edyn = 45.7757354095807 | ebond = 6.6404125822798 | eexcv = 0 | estk = -136.219816111779 | ehbond = -53.6380804955907 | exstk = -25.7631342859266 | ecoaxstk = 0 | edh = 4.6982555308487 | epot = -204.282362780168 | etot = -158.506627370587
+471500  ekin = 21.1485995512865 |  erot = 22.6626778968078 | edyn = 43.8112774480943 | ebond = 6.94801078566333 | eexcv = 0 | estk = -136.585826954441 | ehbond = -56.109164380605 | exstk = -23.684408357456 | ecoaxstk = 0 | edh = 4.83708701003898 | epot = -204.594301896799 | etot = -160.783024448705
+471600  ekin = 21.248559959464 |  erot = 20.2262857567005 | edyn = 41.4748457161645 | ebond = 7.94993183117687 | eexcv = 0 | estk = -138.949956299416 | ehbond = -53.852751723693 | exstk = -24.4758858777904 | ecoaxstk = 0 | edh = 4.86979883530599 | epot = -204.458863234416 | etot = -162.984017518252
+471700  ekin = 23.8699409000513 |  erot = 22.3913362336632 | edyn = 46.2612771337145 | ebond = 6.28767710610222 | eexcv = 0 | estk = -137.086133584568 | ehbond = -56.5241787426257 | exstk = -23.9866504992767 | ecoaxstk = 0 | edh = 4.80994280474232 | epot = -206.499342915626 | etot = -160.238065781912
+471800  ekin = 24.5264916734528 |  erot = 22.5162286267459 | edyn = 47.0427203001987 | ebond = 8.15474966096559 | eexcv = 0 | estk = -137.027759007785 | ehbond = -54.9705350923133 | exstk = -24.4194880082453 | ecoaxstk = 0 | edh = 4.89755175034009 | epot = -203.365480697038 | etot = -156.322760396839
+471900  ekin = 23.4415340220238 |  erot = 21.3503207465832 | edyn = 44.7918547686071 | ebond = 7.50228971359974 | eexcv = 0 | estk = -138.06124875895 | ehbond = -56.8616716998473 | exstk = -23.7709036310547 | ecoaxstk = 0 | edh = 4.8763453437452 | epot = -206.315189032508 | etot = -161.523334263901
+472000  ekin = 25.5544838850915 |  erot = 21.687200844124 | edyn = 47.2416847292155 | ebond = 7.7936267727374 | eexcv = 0 | estk = -140.307968685596 | ehbond = -55.2122299495238 | exstk = -24.1920361707837 | ecoaxstk = 0 | edh = 4.84994852296615 | epot = -207.0686595102 | etot = -159.826974780984
+472100  ekin = 23.6894389716214 |  erot = 19.2674822661132 | edyn = 42.9569212377347 | ebond = 6.96864623323101 | eexcv = 0 | estk = -137.193557374044 | ehbond = -57.1588343704656 | exstk = -24.2884164245377 | ecoaxstk = 0 | edh = 4.87913537133752 | epot = -206.793026564479 | etot = -163.836105326745
+472200  ekin = 21.3533582979716 |  erot = 21.4545992648335 | edyn = 42.8079575628051 | ebond = 6.300265971443 | eexcv = 0 | estk = -139.896920332768 | ehbond = -59.6405886107087 | exstk = -25.8572819502877 | ecoaxstk = 0 | edh = 4.89507656094707 | epot = -214.199448361375 | etot = -171.39149079857
+472300  ekin = 21.8731799887487 |  erot = 21.9190850498516 | edyn = 43.7922650386003 | ebond = 6.77106235501055 | eexcv = 0 | estk = -139.904294545442 | ehbond = -56.2692669928325 | exstk = -23.0085218715573 | ecoaxstk = 0 | edh = 4.9598608024432 | epot = -207.451160252378 | etot = -163.658895213777
+472400  ekin = 21.3495501306096 |  erot = 20.8761077126305 | edyn = 42.2256578432401 | ebond = 6.21751381012615 | eexcv = 0 | estk = -136.231914388215 | ehbond = -55.7057022846086 | exstk = -23.8282668792796 | ecoaxstk = 0 | edh = 4.9217545612658 | epot = -204.626615180711 | etot = -162.400957337471
+472500  ekin = 23.1980733285073 |  erot = 20.5053700207432 | edyn = 43.7034433492505 | ebond = 7.31575187091399 | eexcv = 0 | estk = -136.854514534913 | ehbond = -56.4253297345509 | exstk = -25.1025764333377 | ecoaxstk = 0 | edh = 4.8703131657913 | epot = -206.196355666096 | etot = -162.492912316846
+472600  ekin = 23.3307488700067 |  erot = 22.3543466272612 | edyn = 45.6850954972679 | ebond = 7.95840569556742 | eexcv = 0 | estk = -139.757290680564 | ehbond = -57.7681561027631 | exstk = -24.6058246796408 | ecoaxstk = 0 | edh = 4.91475150530292 | epot = -209.258114262097 | etot = -163.573018764829
+472700  ekin = 23.6826492068199 |  erot = 20.9321558565078 | edyn = 44.6148050633277 | ebond = 7.45019179506086 | eexcv = 0 | estk = -138.145139091259 | ehbond = -59.8339833118162 | exstk = -24.0209932409486 | ecoaxstk = 0 | edh = 4.90171180538811 | epot = -209.648212043575 | etot = -165.033406980248
+472800  ekin = 19.9570212008279 |  erot = 21.7914077063622 | edyn = 41.7484289071901 | ebond = 6.7484719470906 | eexcv = 0 | estk = -138.525963577224 | ehbond = -54.2069168522094 | exstk = -24.185607292513 | ecoaxstk = 0 | edh = 4.93489619889056 | epot = -205.235119575965 | etot = -163.486690668775
+472900  ekin = 22.4390915186037 |  erot = 21.0214154600379 | edyn = 43.4605069786416 | ebond = 7.66813557102407 | eexcv = 0 | estk = -139.346772501618 | ehbond = -53.4967562997787 | exstk = -24.4243806287184 | ecoaxstk = 0 | edh = 4.84028935727951 | epot = -204.759484501812 | etot = -161.29897752317
+473000  ekin = 22.3801646675634 |  erot = 21.9253684315118 | edyn = 44.3055330990753 | ebond = 6.53847287209755 | eexcv = 0 | estk = -137.003625205127 | ehbond = -53.5501320898121 | exstk = -25.9598362935272 | ecoaxstk = 0 | edh = 4.79890686615133 | epot = -205.176213850218 | etot = -160.870680751143
+473100  ekin = 22.169487193474 |  erot = 19.2389553416448 | edyn = 41.4084425351188 | ebond = 6.99762030597784 | eexcv = 0.000557687099623336 | estk = -138.261295735748 | ehbond = -54.6487817846145 | exstk = -22.3794528733784 | ecoaxstk = 0 | edh = 4.90551986972416 | epot = -203.38583253094 | etot = -161.977389995821
+473200  ekin = 22.1918541641125 |  erot = 23.1856579877526 | edyn = 45.3775121518651 | ebond = 7.97462256670312 | eexcv = 0 | estk = -136.502973200677 | ehbond = -55.3595819710473 | exstk = -24.9045171528036 | ecoaxstk = 0 | edh = 4.81986836134525 | epot = -203.972581396479 | etot = -158.595069244614
+473300  ekin = 23.2110226462134 |  erot = 19.9024612804568 | edyn = 43.1134839266702 | ebond = 7.01240449509559 | eexcv = 0 | estk = -137.665849266995 | ehbond = -55.9879719788964 | exstk = -24.1459087692968 | ecoaxstk = 0 | edh = 4.86090670756623 | epot = -205.926418812526 | etot = -162.812934885856
+473400  ekin = 21.2800101557948 |  erot = 20.8458735393438 | edyn = 42.1258836951386 | ebond = 9.04136284286518 | eexcv = 0 | estk = -136.997450377069 | ehbond = -55.9196896546734 | exstk = -23.6936401542163 | ecoaxstk = 0 | edh = 4.92234925585617 | epot = -202.647068087238 | etot = -160.521184392099
+473500  ekin = 22.4092099955024 |  erot = 22.4197775861576 | edyn = 44.82898758166 | ebond = 6.53564753805642 | eexcv = 0 | estk = -138.943971549587 | ehbond = -57.9384231501078 | exstk = -23.5298882296272 | ecoaxstk = 0 | edh = 4.90031545721293 | epot = -208.976319934053 | etot = -164.147332352393
+473600  ekin = 23.7998697268358 |  erot = 20.2272416039354 | edyn = 44.0271113307713 | ebond = 7.88683237365416 | eexcv = 0 | estk = -135.183645868888 | ehbond = -55.7958007535358 | exstk = -24.0053498657803 | ecoaxstk = 0 | edh = 4.87169797305515 | epot = -202.226266141495 | etot = -158.199154810723
+473700  ekin = 22.822638283216 |  erot = 23.6344060281233 | edyn = 46.4570443113393 | ebond = 5.98866359123696 | eexcv = 0 | estk = -138.289043252366 | ehbond = -57.6722048190677 | exstk = -23.915402316842 | ecoaxstk = 0 | edh = 4.97791648968125 | epot = -208.910070307358 | etot = -162.453025996018
+473800  ekin = 22.6065424233068 |  erot = 23.3738560172626 | edyn = 45.9803984405694 | ebond = 7.03531739762909 | eexcv = 0.0027468083866549 | estk = -139.804843150841 | ehbond = -53.8449244864367 | exstk = -22.3707284586207 | ecoaxstk = 0 | edh = 5.11986150722875 | epot = -203.862570382654 | etot = -157.882171942084
+473900  ekin = 21.4942230734819 |  erot = 20.439432748673 | edyn = 41.9336558221548 | ebond = 7.58924688727088 | eexcv = 0 | estk = -135.750977216517 | ehbond = -55.2530820684893 | exstk = -23.2736226844201 | ecoaxstk = 0 | edh = 4.9444414515478 | epot = -201.743993630608 | etot = -159.810337808453
+474000  ekin = 22.8788924461741 |  erot = 22.2864568977853 | edyn = 45.1653493439593 | ebond = 7.70972197082738 | eexcv = 0 | estk = -139.640421107285 | ehbond = -55.8362887982716 | exstk = -22.2480708160732 | ecoaxstk = 0 | edh = 4.93037832961552 | epot = -205.084680421187 | etot = -159.919331077227
+474100  ekin = 20.7770067504898 |  erot = 28.3828516309212 | edyn = 49.159858381411 | ebond = 7.16908015193573 | eexcv = 0 | estk = -135.905103375196 | ehbond = -57.6500030492014 | exstk = -23.7517470361771 | ecoaxstk = 0 | edh = 4.92400681276999 | epot = -205.213766495869 | etot = -156.053908114458
+474200  ekin = 22.3708345650955 |  erot = 22.3805481727546 | edyn = 44.7513827378501 | ebond = 7.22419451410367 | eexcv = 0 | estk = -134.075828734633 | ehbond = -56.2213766139618 | exstk = -25.2024794087468 | ecoaxstk = 0 | edh = 4.88317612577835 | epot = -203.39231411746 | etot = -158.64093137961
+474300  ekin = 23.1475400269734 |  erot = 21.457170183569 | edyn = 44.6047102105424 | ebond = 8.73174448234509 | eexcv = 0 | estk = -136.794982919034 | ehbond = -55.258855476523 | exstk = -24.7531208773237 | ecoaxstk = 0 | edh = 4.81608543986884 | epot = -203.259129350666 | etot = -158.654419140124
+474400  ekin = 22.9697412438665 |  erot = 22.6613125174317 | edyn = 45.6310537612982 | ebond = 7.15682683926264 | eexcv = 0 | estk = -136.139539111641 | ehbond = -59.8062427644762 | exstk = -25.0095341082872 | ecoaxstk = 0 | edh = 4.75367860229198 | epot = -209.04481054285 | etot = -163.413756781552
+474500  ekin = 24.3470213432429 |  erot = 20.1311369651997 | edyn = 44.4781583084426 | ebond = 6.77757442319434 | eexcv = 0 | estk = -135.119811542998 | ehbond = -59.4042230676874 | exstk = -26.0106925374811 | ecoaxstk = 0 | edh = 4.72719288990471 | epot = -209.029959835067 | etot = -164.551801526624
+474600  ekin = 22.4865382196353 |  erot = 21.379633408387 | edyn = 43.8661716280223 | ebond = 7.87632851772277 | eexcv = 0 | estk = -135.107962194084 | ehbond = -54.6848886023754 | exstk = -23.7111290178322 | ecoaxstk = 0 | edh = 4.77918043658478 | epot = -200.848470859984 | etot = -156.982299231962
+474700  ekin = 21.4995766255626 |  erot = 22.8473780246651 | edyn = 44.3469546502277 | ebond = 6.23679264247019 | eexcv = 0 | estk = -134.899409602467 | ehbond = -55.1102074990259 | exstk = -25.1140002136917 | ecoaxstk = 0 | edh = 4.79670648256126 | epot = -204.090118190153 | etot = -159.743163539925
+474800  ekin = 20.5036922712883 |  erot = 20.0257463164413 | edyn = 40.5294385877296 | ebond = 8.25130676234816 | eexcv = 0 | estk = -131.92030726498 | ehbond = -60.0738922464987 | exstk = -24.7354316360357 | ecoaxstk = 0 | edh = 4.7422955302685 | epot = -203.736028854898 | etot = -163.206590267169
+474900  ekin = 22.9906713579124 |  erot = 21.6935984161866 | edyn = 44.684269774099 | ebond = 7.48195693140796 | eexcv = 0 | estk = -136.97662166411 | ehbond = -56.1444944901167 | exstk = -25.1052155062389 | ecoaxstk = 0 | edh = 4.73107446814622 | epot = -206.013300260912 | etot = -161.329030486813
+475000  ekin = 23.3535475600582 |  erot = 25.1066021548245 | edyn = 48.4601497148828 | ebond = 6.02794887706951 | eexcv = 0 | estk = -135.580680328567 | ehbond = -60.9265532014801 | exstk = -24.4949065628138 | ecoaxstk = 0 | edh = 4.74082416704348 | epot = -210.233367048748 | etot = -161.773217333865
+475100  ekin = 20.6718549368992 |  erot = 20.3525611160941 | edyn = 41.0244160529933 | ebond = 6.51715251132663 | eexcv = 0 | estk = -135.320817023568 | ehbond = -59.4690843866231 | exstk = -27.751466489405 | ecoaxstk = 0 | edh = 4.74955618359729 | epot = -211.274659204672 | etot = -170.250243151678
+475200  ekin = 21.8582370504104 |  erot = 21.9672128639723 | edyn = 43.8254499143828 | ebond = 6.13648485030483 | eexcv = 0 | estk = -133.522440043351 | ehbond = -59.1214400695475 | exstk = -24.9711967870173 | ecoaxstk = 0 | edh = 4.76875056581962 | epot = -206.709841483791 | etot = -162.884391569408
+475300  ekin = 22.3362261179736 |  erot = 23.1744166860528 | edyn = 45.5106428040264 | ebond = 5.57955767010181 | eexcv = 0 | estk = -136.493330664284 | ehbond = -58.3427684995074 | exstk = -24.7736528121165 | ecoaxstk = 0 | edh = 4.7153144258686 | epot = -209.314879879937 | etot = -163.804237075911
+475400  ekin = 21.1792513918958 |  erot = 22.8051460299485 | edyn = 43.9843974218442 | ebond = 5.89622467305574 | eexcv = 0 | estk = -136.568260446878 | ehbond = -54.2845537659906 | exstk = -25.0534100259502 | ecoaxstk = 0 | edh = 4.73960769980945 | epot = -205.270391865954 | etot = -161.285994444109
+475500  ekin = 23.1766805812507 |  erot = 22.5485967614498 | edyn = 45.7252773427005 | ebond = 7.72925725897938 | eexcv = 0 | estk = -139.665508394535 | ehbond = -57.5594374194484 | exstk = -23.9887880715296 | ecoaxstk = 0 | edh = 4.71502847836824 | epot = -208.769448148166 | etot = -163.044170805465
+475600  ekin = 23.7379072912483 |  erot = 20.9278140601462 | edyn = 44.6657213513945 | ebond = 6.76565668559273 | eexcv = 0 | estk = -135.912783153535 | ehbond = -56.8210011136789 | exstk = -25.5929518350928 | ecoaxstk = 0 | edh = 4.63089844953768 | epot = -206.930180967176 | etot = -162.264459615782
+475700  ekin = 21.3564890702681 |  erot = 20.2514443037567 | edyn = 41.6079333740249 | ebond = 7.66261150462019 | eexcv = 0 | estk = -134.318078138687 | ehbond = -57.5865821049948 | exstk = -23.8758441253882 | ecoaxstk = 0 | edh = 4.66680302385176 | epot = -203.451089840598 | etot = -161.843156466573
+475800  ekin = 21.7898075654398 |  erot = 23.9507894980648 | edyn = 45.7405970635046 | ebond = 8.55326077710192 | eexcv = 0 | estk = -134.810824655282 | ehbond = -58.586919763151 | exstk = -25.4566655307162 | ecoaxstk = 0 | edh = 4.69245844636101 | epot = -205.608690725686 | etot = -159.868093662181
+475900  ekin = 24.2725966474271 |  erot = 21.4630781847279 | edyn = 45.7356748321551 | ebond = 7.63767954224052 | eexcv = 0 | estk = -134.734713865081 | ehbond = -58.8685951520626 | exstk = -26.0786422928968 | ecoaxstk = 0 | edh = 4.65947690453712 | epot = -207.384794863262 | etot = -161.649120031107
+476000  ekin = 19.1993802127637 |  erot = 23.4750399712872 | edyn = 42.674420184051 | ebond = 7.66761631407767 | eexcv = 0 | estk = -135.027274347965 | ehbond = -57.5319338064416 | exstk = -26.0285080022811 | ecoaxstk = 0 | edh = 4.72048743279656 | epot = -206.199612409814 | etot = -163.525192225763
+476100  ekin = 20.4964590774003 |  erot = 23.6527852520827 | edyn = 44.1492443294829 | ebond = 7.09391659279098 | eexcv = 0 | estk = -135.956775948106 | ehbond = -57.2786451203151 | exstk = -26.6388149498572 | ecoaxstk = 0 | edh = 4.73547957053476 | epot = -208.044839854952 | etot = -163.895595525469
+476200  ekin = 23.7970259954898 |  erot = 21.6301612861065 | edyn = 45.4271872815963 | ebond = 6.9236397959856 | eexcv = 0 | estk = -133.586847974271 | ehbond = -58.0515448358432 | exstk = -26.3927252247768 | ecoaxstk = 0 | edh = 4.69586602904866 | epot = -206.411612209857 | etot = -160.984424928261
+476300  ekin = 26.2574885346986 |  erot = 22.8327914991357 | edyn = 49.0902800338343 | ebond = 7.61560484140012 | eexcv = 0 | estk = -137.638429163054 | ehbond = -56.605529297421 | exstk = -26.2491110745107 | ecoaxstk = 0 | edh = 4.81383361050632 | epot = -208.063631083079 | etot = -158.973351049245
+476400  ekin = 21.7306706748553 |  erot = 23.5566844625603 | edyn = 45.2873551374157 | ebond = 6.24211899687963 | eexcv = 0 | estk = -136.364491409175 | ehbond = -56.0414127671548 | exstk = -22.9340724569248 | ecoaxstk = 0 | edh = 4.92928092090775 | epot = -204.168576715467 | etot = -158.881221578051
+476500  ekin = 22.75568908897 |  erot = 23.0577633924569 | edyn = 45.813452481427 | ebond = 6.8220710223072 | eexcv = 0 | estk = -134.142385295016 | ehbond = -58.8922435575296 | exstk = -26.51601351523 | ecoaxstk = 0 | edh = 4.87961181760564 | epot = -207.848959527862 | etot = -162.035507046435
+476600  ekin = 22.3323060560774 |  erot = 21.4156803509625 | edyn = 43.7479864070399 | ebond = 5.67709700205947 | eexcv = 0 | estk = -133.847115853756 | ehbond = -57.4491982964807 | exstk = -24.4903959053128 | ecoaxstk = 0 | edh = 4.85063199267461 | epot = -205.258981060815 | etot = -161.510994653776
+476700  ekin = 23.6347758856899 |  erot = 19.8549770502411 | edyn = 43.4897529359311 | ebond = 5.06320696205129 | eexcv = 0 | estk = -131.533387144629 | ehbond = -57.5634125756989 | exstk = -24.2007307589835 | ecoaxstk = 0 | edh = 4.85230660625187 | epot = -203.382016911009 | etot = -159.892263975078
+476800  ekin = 23.2074380181347 |  erot = 21.1598614962428 | edyn = 44.3672995143775 | ebond = 5.61468740394023 | eexcv = 0 | estk = -131.807760980214 | ehbond = -55.4891770036526 | exstk = -25.2972177847371 | ecoaxstk = 0 | edh = 4.86825314723544 | epot = -202.111215217428 | etot = -157.74391570305
+476900  ekin = 21.8192090779732 |  erot = 23.0793107782027 | edyn = 44.8985198561758 | ebond = 6.41121679995709 | eexcv = 0 | estk = -132.631995033533 | ehbond = -57.0630905058721 | exstk = -25.5362490962164 | ecoaxstk = 0 | edh = 4.87322514545521 | epot = -203.946892690209 | etot = -159.048372834034
+477000  ekin = 21.6528099388722 |  erot = 25.8953631870371 | edyn = 47.5481731259093 | ebond = 6.58639324138366 | eexcv = 0 | estk = -136.948153023515 | ehbond = -58.7013334642869 | exstk = -25.7484677866998 | ecoaxstk = 0 | edh = 4.85618875997774 | epot = -209.95537227314 | etot = -162.407199147231
+477100  ekin = 20.4835870780036 |  erot = 21.8193648192605 | edyn = 42.3029518972642 | ebond = 5.74911438155419 | eexcv = 0 | estk = -133.968892786117 | ehbond = -58.7352586123096 | exstk = -24.4241177968489 | ecoaxstk = 0 | edh = 4.81072013037749 | epot = -206.568434683343 | etot = -164.265482786079
+477200  ekin = 19.8827745679794 |  erot = 21.5225119267087 | edyn = 41.4052864946881 | ebond = 6.91921314316108 | eexcv = 0 | estk = -134.94412191161 | ehbond = -54.8833695006005 | exstk = -26.5371216791314 | ecoaxstk = 0 | edh = 4.90238375106909 | epot = -204.543016197112 | etot = -163.137729702423
+477300  ekin = 22.6827996819944 |  erot = 22.7815099715992 | edyn = 45.4643096535936 | ebond = 5.73665248118206 | eexcv = 0 | estk = -138.238327955871 | ehbond = -56.0998264103398 | exstk = -25.2962852060281 | ecoaxstk = 0 | edh = 4.90677996284053 | epot = -208.991007128216 | etot = -163.526697474622
+477400  ekin = 21.8334510978265 |  erot = 22.1823432471554 | edyn = 44.0157943449819 | ebond = 6.46078715059128 | eexcv = 0 | estk = -139.882985925788 | ehbond = -56.591845954876 | exstk = -25.1148768393578 | ecoaxstk = 0 | edh = 4.89747253901116 | epot = -210.231449030419 | etot = -166.215654685438
+477500  ekin = 21.3213494311488 |  erot = 23.1226325242158 | edyn = 44.4439819553646 | ebond = 7.47042431640489 | eexcv = 0 | estk = -136.937936775506 | ehbond = -58.2566211933528 | exstk = -26.2304807962657 | ecoaxstk = 0 | edh = 4.79156506708094 | epot = -209.163049381639 | etot = -164.719067426274
+477600  ekin = 23.3891090346273 |  erot = 19.4449965927293 | edyn = 42.8341056273567 | ebond = 6.47005992582089 | eexcv = 0 | estk = -134.790446655026 | ehbond = -57.8307263651951 | exstk = -25.1454833148505 | ecoaxstk = 0 | edh = 4.70846921754012 | epot = -206.58812719171 | etot = -163.754021564353
+477700  ekin = 23.9158381489464 |  erot = 23.4848560324631 | edyn = 47.4006941814095 | ebond = 7.19237440272662 | eexcv = 0 | estk = -137.441717460738 | ehbond = -57.4376129407089 | exstk = -25.3901836079282 | ecoaxstk = 0 | edh = 4.69682168010204 | epot = -208.380317926547 | etot = -160.979623745137
+477800  ekin = 19.0873142819835 |  erot = 23.5771726889319 | edyn = 42.6644869709154 | ebond = 6.40448765879907 | eexcv = 0 | estk = -135.788808329652 | ehbond = -59.0980539178393 | exstk = -25.2042780450454 | ecoaxstk = 0 | edh = 4.72911449424175 | epot = -208.957538139495 | etot = -166.29305116858
+477900  ekin = 21.2208292489012 |  erot = 19.8448490391122 | edyn = 41.0656782880135 | ebond = 7.71501459998399 | eexcv = 0 | estk = -138.773197195183 | ehbond = -55.8963108610518 | exstk = -24.2064756049106 | ecoaxstk = 0 | edh = 4.75267315806918 | epot = -206.408295903092 | etot = -165.342617615078
+478000  ekin = 23.3808193217646 |  erot = 23.6175877743775 | edyn = 46.9984070961421 | ebond = 5.53834260172322 | eexcv = 0 | estk = -136.722911946691 | ehbond = -58.171866789838 | exstk = -25.3393072868354 | ecoaxstk = 0 | edh = 4.70000078293704 | epot = -209.995742638705 | etot = -162.997335542563
+478100  ekin = 21.7781902329595 |  erot = 22.8857026691242 | edyn = 44.6638929020838 | ebond = 5.45578127904441 | eexcv = 0 | estk = -137.906524476372 | ehbond = -58.2875822540092 | exstk = -24.2807251942116 | ecoaxstk = 0 | edh = 4.74204506316837 | epot = -210.27700558238 | etot = -165.613112680297
+478200  ekin = 20.9533091446489 |  erot = 24.2356018972168 | edyn = 45.1889110418657 | ebond = 5.62417492220105 | eexcv = 0 | estk = -138.225711218547 | ehbond = -55.7901346729151 | exstk = -23.9131069505022 | ecoaxstk = 0 | edh = 4.73495540591531 | epot = -207.569822513848 | etot = -162.380911471983
+478300  ekin = 23.8050027918951 |  erot = 21.4526897216169 | edyn = 45.257692513512 | ebond = 9.09849638921555 | eexcv = 0 | estk = -138.62730709375 | ehbond = -58.9598826576403 | exstk = -23.9347060542723 | ecoaxstk = 0 | edh = 4.78175038676448 | epot = -207.641649029682 | etot = -162.38395651617
+478400  ekin = 24.9879184661423 |  erot = 21.1394627913515 | edyn = 46.1273812574938 | ebond = 7.22827170756996 | eexcv = 0 | estk = -136.621130847748 | ehbond = -56.7261867669003 | exstk = -24.47861622351 | ecoaxstk = 0 | edh = 4.88014644875396 | epot = -205.717515681835 | etot = -159.590134424341
+478500  ekin = 23.7460020999427 |  erot = 19.3847017666888 | edyn = 43.1307038666315 | ebond = 7.18886949534116 | eexcv = 0 | estk = -137.27680401182 | ehbond = -55.3834243460638 | exstk = -24.3714285078711 | ecoaxstk = 0 | edh = 4.89820064034561 | epot = -204.944586730068 | etot = -161.813882863437
+478600  ekin = 22.1373912491612 |  erot = 19.8300986557924 | edyn = 41.9674899049536 | ebond = 7.29083219260276 | eexcv = 0 | estk = -136.112304731565 | ehbond = -54.5684894647857 | exstk = -25.2899593469589 | ecoaxstk = 0 | edh = 4.93502203341866 | epot = -203.744899317288 | etot = -161.777409412335
+478700  ekin = 21.4256985985254 |  erot = 24.852395485867 | edyn = 46.2780940843924 | ebond = 7.58773719577961 | eexcv = 0 | estk = -136.588404155921 | ehbond = -54.8601513642016 | exstk = -24.6776233190721 | ecoaxstk = 0 | edh = 5.00722297002767 | epot = -203.531218673387 | etot = -157.253124588995
+478800  ekin = 24.2875654183596 |  erot = 20.7748970162303 | edyn = 45.0624624345899 | ebond = 6.90999504779848 | eexcv = 0 | estk = -136.087190450251 | ehbond = -57.8733963818523 | exstk = -22.798775495303 | ecoaxstk = 0 | edh = 5.02262925479483 | epot = -204.826738024813 | etot = -159.764275590223
+478900  ekin = 26.0126963444465 |  erot = 21.7089473343118 | edyn = 47.7216436787582 | ebond = 6.5206642264366 | eexcv = 0 | estk = -134.667868843163 | ehbond = -57.2410927067075 | exstk = -25.2902515077973 | ecoaxstk = 0 | edh = 4.86532342253227 | epot = -205.813225408699 | etot = -158.091581729941
+479000  ekin = 23.0793120154746 |  erot = 22.0832420062769 | edyn = 45.1625540217515 | ebond = 8.01729915673916 | eexcv = 0 | estk = -135.176806318969 | ehbond = -56.9699660191717 | exstk = -23.7884626862026 | ecoaxstk = 0 | edh = 4.86726788582401 | epot = -203.05066798178 | etot = -157.888113960029
+479100  ekin = 23.8928207723251 |  erot = 23.0707374927304 | edyn = 46.9635582650555 | ebond = 6.88914989622678 | eexcv = 0 | estk = -136.514753202188 | ehbond = -55.2491978144413 | exstk = -23.3454762542111 | ecoaxstk = 0 | edh = 4.87046311809283 | epot = -203.349814256521 | etot = -156.386255991465
+479200  ekin = 22.0725170199997 |  erot = 22.4117729081454 | edyn = 44.484289928145 | ebond = 7.29266858328421 | eexcv = 0 | estk = -135.447890823773 | ehbond = -55.1147094497839 | exstk = -26.2421073410164 | ecoaxstk = 0 | edh = 4.75654754727936 | epot = -204.75549148401 | etot = -160.271201555865
+479300  ekin = 22.294247248625 |  erot = 24.9170437959859 | edyn = 47.2112910446109 | ebond = 6.97751158150084 | eexcv = 0 | estk = -135.596281037154 | ehbond = -58.5256453121403 | exstk = -26.2493075219942 | ecoaxstk = 0 | edh = 4.69913689197657 | epot = -208.694585397811 | etot = -161.4832943532
+479400  ekin = 24.1115052797146 |  erot = 22.3098233179932 | edyn = 46.4213285977078 | ebond = 6.83355676072102 | eexcv = 0 | estk = -137.110649646159 | ehbond = -56.5004765705582 | exstk = -24.4058128644537 | ecoaxstk = 0 | edh = 4.70691942375005 | epot = -206.4764628967 | etot = -160.055134298992
+479500  ekin = 22.1191703145334 |  erot = 21.0030046198644 | edyn = 43.1221749343978 | ebond = 6.99021859515992 | eexcv = 0 | estk = -133.53239993664 | ehbond = -55.5043383980462 | exstk = -26.0608683232029 | ecoaxstk = 0 | edh = 4.71306799340931 | epot = -203.39432006932 | etot = -160.272145134922
+479600  ekin = 21.9917706426954 |  erot = 19.7515609358559 | edyn = 41.7433315785513 | ebond = 7.73716727012646 | eexcv = 0 | estk = -134.871563165862 | ehbond = -55.3092098471456 | exstk = -25.7313893836053 | ecoaxstk = 0 | edh = 4.74973637400303 | epot = -203.425258752484 | etot = -161.681927173932
+479700  ekin = 20.0274628353212 |  erot = 23.9219419642455 | edyn = 43.9494047995667 | ebond = 5.87679992281428 | eexcv = 0 | estk = -134.225753343781 | ehbond = -58.9454758007915 | exstk = -24.6085111897542 | ecoaxstk = 0 | edh = 4.70190156606913 | epot = -207.201038845443 | etot = -163.251634045877
+479800  ekin = 21.2069467621853 |  erot = 21.1390158389931 | edyn = 42.3459626011784 | ebond = 5.69515045825173 | eexcv = 0 | estk = -133.301856076742 | ehbond = -59.2450428005706 | exstk = -25.3933652404933 | ecoaxstk = 0 | edh = 4.66472760472468 | epot = -207.580386054829 | etot = -165.234423453651
+479900  ekin = 22.0999766037796 |  erot = 24.6226850711763 | edyn = 46.7226616749559 | ebond = 7.59538877714782 | eexcv = 0 | estk = -134.47763382377 | ehbond = -56.5389608570432 | exstk = -25.2894422050235 | ecoaxstk = 0 | edh = 4.73326132452195 | epot = -203.977386784166 | etot = -157.254725109211
+480000  ekin = 20.1181567994335 |  erot = 25.8796046173412 | edyn = 45.9977614167748 | ebond = 6.84666709334977 | eexcv = 0 | estk = -135.600962442151 | ehbond = -56.0496447282722 | exstk = -26.0907888560768 | ecoaxstk = 0 | edh = 4.72347520552756 | epot = -206.171253727622 | etot = -160.173492310848
+480100  ekin = 21.1541778073407 |  erot = 24.7766505641042 | edyn = 45.9308283714449 | ebond = 7.46470518218561 | eexcv = 0 | estk = -134.272597987106 | ehbond = -57.255087124133 | exstk = -27.0273095870468 | ecoaxstk = 0 | edh = 4.77307683801289 | epot = -206.317212678087 | etot = -160.386384306642
+480200  ekin = 21.7305989450059 |  erot = 22.0221369910876 | edyn = 43.7527359360935 | ebond = 6.74960036801437 | eexcv = 0 | estk = -136.111909040172 | ehbond = -54.9223524340051 | exstk = -27.4047541269389 | ecoaxstk = 0 | edh = 4.71506207475873 | epot = -206.974353158343 | etot = -163.221617222249
+480300  ekin = 20.9429092639282 |  erot = 20.9863107977738 | edyn = 41.9292200617019 | ebond = 8.28810373832748 | eexcv = 0 | estk = -136.541092587961 | ehbond = -56.2731899588958 | exstk = -26.505742188917 | ecoaxstk = 0 | edh = 4.76316700171329 | epot = -206.268753995733 | etot = -164.339533934031
+480400  ekin = 21.6320254825966 |  erot = 24.0033183953486 | edyn = 45.6353438779452 | ebond = 8.24814998958235 | eexcv = 0 | estk = -137.615683617582 | ehbond = -55.0447679036886 | exstk = -26.2588324775463 | ecoaxstk = 0 | edh = 4.81299813054454 | epot = -205.85813587869 | etot = -160.222792000745
+480500  ekin = 22.209902586097 |  erot = 24.2193217058892 | edyn = 46.4292242919862 | ebond = 6.95202420976154 | eexcv = 0 | estk = -134.838527104026 | ehbond = -57.6254064550315 | exstk = -25.4185850521096 | ecoaxstk = 0 | edh = 4.75607038473471 | epot = -206.174424016671 | etot = -159.745199724685
+480600  ekin = 22.8949893493146 |  erot = 22.9922013879303 | edyn = 45.887190737245 | ebond = 6.21248474531001 | eexcv = 0 | estk = -135.511909998324 | ehbond = -56.1607588965388 | exstk = -25.0479162617595 | ecoaxstk = 0 | edh = 4.75657061224155 | epot = -205.751529799071 | etot = -159.864339061826
+480700  ekin = 20.9208499215017 |  erot = 22.304806016481 | edyn = 43.2256559379827 | ebond = 8.03735855894393 | eexcv = 0 | estk = -136.693609671165 | ehbond = -54.1396432901897 | exstk = -24.9726816909293 | ecoaxstk = 0 | edh = 4.78711040073288 | epot = -202.981465692607 | etot = -159.755809754625
+480800  ekin = 24.1027215952207 |  erot = 22.2304247910254 | edyn = 46.3331463862461 | ebond = 7.28196270309761 | eexcv = 0 | estk = -137.329017017812 | ehbond = -59.111523330493 | exstk = -23.9862656395787 | ecoaxstk = 0 | edh = 4.81325691887281 | epot = -208.331586365913 | etot = -161.998439979667
+480900  ekin = 23.3198659673004 |  erot = 21.5804401657218 | edyn = 44.9003061330222 | ebond = 7.51826458900911 | eexcv = 0 | estk = -140.15523014652 | ehbond = -57.4557404624434 | exstk = -24.1615504609672 | ecoaxstk = 0 | edh = 4.81220298744472 | epot = -209.442053493476 | etot = -164.541747360454
+481000  ekin = 25.7970195060556 |  erot = 22.6106728200759 | edyn = 48.4076923261315 | ebond = 7.03326148242725 | eexcv = 0 | estk = -139.106306956907 | ehbond = -57.0522935784569 | exstk = -23.1529243323029 | ecoaxstk = 0 | edh = 4.91449082744487 | epot = -207.363772557794 | etot = -158.956080231663
+481100  ekin = 23.7175025811862 |  erot = 20.8219236616094 | edyn = 44.5394262427956 | ebond = 6.88847983682173 | eexcv = 0 | estk = -137.206340032174 | ehbond = -57.7105331344623 | exstk = -24.3327616778381 | ecoaxstk = 0 | edh = 4.97474532803741 | epot = -207.386409679615 | etot = -162.846983436819
+481200  ekin = 21.7770262218259 |  erot = 21.2233257662625 | edyn = 43.0003519880884 | ebond = 6.31912640890071 | eexcv = 0 | estk = -137.456690457837 | ehbond = -57.6358582956165 | exstk = -24.2208988284694 | ecoaxstk = 0 | edh = 4.9977442605172 | epot = -207.996576912505 | etot = -164.996224924416
+481300  ekin = 22.5309200496211 |  erot = 21.3608616995483 | edyn = 43.8917817491694 | ebond = 6.55944194436876 | eexcv = 0 | estk = -139.805128199294 | ehbond = -58.3825267849611 | exstk = -23.2224472353347 | ecoaxstk = 0 | edh = 5.00311650926404 | epot = -209.847543765957 | etot = -165.955762016788
+481400  ekin = 20.8765358825802 |  erot = 23.9423135085845 | edyn = 44.8188493911648 | ebond = 6.72285036796931 | eexcv = 0 | estk = -136.727537994808 | ehbond = -54.69584597195 | exstk = -22.5672952600803 | ecoaxstk = 0 | edh = 5.04042659992431 | epot = -202.227402258945 | etot = -157.40855286778
+481500  ekin = 24.7565898661083 |  erot = 22.457800212254 | edyn = 47.2143900783623 | ebond = 6.80774781399752 | eexcv = 0 | estk = -136.325633801664 | ehbond = -54.7074046276474 | exstk = -22.9655474439234 | ecoaxstk = 0 | edh = 5.03095656965537 | epot = -202.159881489582 | etot = -154.94549141122
+481600  ekin = 22.6698019031856 |  erot = 23.7321002950998 | edyn = 46.4019021982853 | ebond = 5.50269188559226 | eexcv = 0 | estk = -136.354885405511 | ehbond = -55.3691857243842 | exstk = -23.947040885863 | ecoaxstk = 0 | edh = 4.92138618856221 | epot = -205.247033941604 | etot = -158.845131743318
+481700  ekin = 21.3770740268202 |  erot = 24.3487220904072 | edyn = 45.7257961172274 | ebond = 7.23223846649802 | eexcv = 0 | estk = -137.284517212089 | ehbond = -56.4740206041409 | exstk = -23.3140254874348 | ecoaxstk = 0 | edh = 4.83968608827641 | epot = -205.00063874889 | etot = -159.274842631663
+481800  ekin = 20.500267950142 |  erot = 22.4600249212973 | edyn = 42.9602928714393 | ebond = 8.13806238793652 | eexcv = 0 | estk = -136.965767812089 | ehbond = -55.9196940197375 | exstk = -24.1141188041032 | ecoaxstk = 0 | edh = 4.8127181455568 | epot = -204.048800102436 | etot = -161.088507230997
+481900  ekin = 23.7837501050723 |  erot = 20.5246936480784 | edyn = 44.3084437531507 | ebond = 5.80680021284608 | eexcv = 0 | estk = -139.481002284154 | ehbond = -55.324006670129 | exstk = -23.6188379519391 | ecoaxstk = 0 | edh = 4.74906739390912 | epot = -207.867979299467 | etot = -163.559535546316
+482000  ekin = 20.3440313727493 |  erot = 21.2589425063474 | edyn = 41.6029738790968 | ebond = 6.56375569433065 | eexcv = 0 | estk = -136.32952907874 | ehbond = -55.6627234560056 | exstk = -23.5413092481268 | ecoaxstk = 0 | edh = 4.8581177779039 | epot = -204.111688310638 | etot = -162.508714431541
+482100  ekin = 21.5746940343581 |  erot = 22.8995264154494 | edyn = 44.4742204498075 | ebond = 6.56343476613562 | eexcv = 0 | estk = -135.295617244089 | ehbond = -58.176914878854 | exstk = -25.127057966959 | ecoaxstk = 0 | edh = 4.80634281116403 | epot = -207.229812512602 | etot = -162.755592062795
+482200  ekin = 22.297020141944 |  erot = 20.0747636029315 | edyn = 42.3717837448755 | ebond = 9.34485839793109 | eexcv = 0 | estk = -136.466087057756 | ehbond = -57.461120205416 | exstk = -25.2751302842981 | ecoaxstk = 0 | edh = 4.80915110024783 | epot = -205.048328049292 | etot = -162.676544304416
+482300  ekin = 19.313414832803 |  erot = 22.7044730725011 | edyn = 42.0178879053041 | ebond = 6.98083471461309 | eexcv = 0.000140834624448535 | estk = -136.583097467339 | ehbond = -59.2261441952945 | exstk = -24.2255265882807 | ecoaxstk = 0 | edh = 4.762894632121 | epot = -208.290898069556 | etot = -166.273010164252
+482400  ekin = 23.9074527627535 |  erot = 22.6703259361172 | edyn = 46.5777786988707 | ebond = 5.33144875274397 | eexcv = 0 | estk = -138.96000730985 | ehbond = -55.6231918627914 | exstk = -24.6639699567359 | ecoaxstk = 0 | edh = 4.725582968643 | epot = -209.19013740799 | etot = -162.61235870912
+482500  ekin = 20.5922071862611 |  erot = 21.4707387355888 | edyn = 42.0629459218499 | ebond = 6.58052824513626 | eexcv = 0 | estk = -136.709853337796 | ehbond = -57.3645305960907 | exstk = -25.674027714206 | ecoaxstk = 0 | edh = 4.69808252281529 | epot = -208.469800880141 | etot = -166.406854958291
+482600  ekin = 21.7999343194114 |  erot = 21.0863221202865 | edyn = 42.8862564396979 | ebond = 6.48953710995018 | eexcv = 0 | estk = -138.60058721963 | ehbond = -60.1101707003195 | exstk = -25.0197308222123 | ecoaxstk = 0 | edh = 4.68265996437379 | epot = -212.558291667837 | etot = -169.67203522814
+482700  ekin = 20.5556524815942 |  erot = 20.2723054301598 | edyn = 40.827957911754 | ebond = 6.10341619335817 | eexcv = 0 | estk = -136.784356204213 | ehbond = -58.8620756682205 | exstk = -26.3967723262415 | ecoaxstk = 0 | edh = 4.68240017459453 | epot = -211.257387830723 | etot = -170.429429918969
+482800  ekin = 21.1784062222998 |  erot = 24.247616725417 | edyn = 45.4260229477168 | ebond = 7.58500013134909 | eexcv = 0 | estk = -136.523682130556 | ehbond = -58.0914623323222 | exstk = -25.2305023487343 | ecoaxstk = 0 | edh = 4.72559236979592 | epot = -207.535054310467 | etot = -162.10903136275
+482900  ekin = 20.1576578257046 |  erot = 22.5759715353407 | edyn = 42.7336293610453 | ebond = 6.55203002213888 | eexcv = 0 | estk = -135.947244745375 | ehbond = -58.5899322812428 | exstk = -25.6553306073883 | ecoaxstk = 0 | edh = 4.64651009928659 | epot = -208.99396751258 | etot = -166.260338151535
+483000  ekin = 20.7540220886486 |  erot = 21.3411463758592 | edyn = 42.0951684645078 | ebond = 7.9525103479496 | eexcv = 0 | estk = -136.819265718337 | ehbond = -59.9611969461876 | exstk = -24.9077769644552 | ecoaxstk = 0 | edh = 4.67802774097945 | epot = -209.057701540051 | etot = -166.962533075543
+483100  ekin = 21.0195373589212 |  erot = 22.2938824448742 | edyn = 43.3134198037953 | ebond = 6.53278932713845 | eexcv = 0 | estk = -133.872100040748 | ehbond = -58.7198329031145 | exstk = -26.2860363701837 | ecoaxstk = 0 | edh = 4.64962852615249 | epot = -207.695551460755 | etot = -164.38213165696
+483200  ekin = 21.645275558997 |  erot = 20.2035549957896 | edyn = 41.8488305547867 | ebond = 6.89623477520799 | eexcv = 0 | estk = -135.056184339503 | ehbond = -56.8735833219517 | exstk = -25.5984852482134 | ecoaxstk = 0 | edh = 4.66065105368834 | epot = -205.971367080772 | etot = -164.122536525985
+483300  ekin = 22.0039046023632 |  erot = 23.2158236667478 | edyn = 45.219728269111 | ebond = 6.56237469248163 | eexcv = 0 | estk = -137.942854922397 | ehbond = -57.9967085548364 | exstk = -25.2152275541382 | ecoaxstk = 0 | edh = 4.66488513470947 | epot = -209.92753120418 | etot = -164.707802935069
+483400  ekin = 22.1195978940742 |  erot = 20.9315700933429 | edyn = 43.0511679874171 | ebond = 8.14931865133126 | eexcv = 0 | estk = -135.734242698571 | ehbond = -59.1146373202598 | exstk = -26.0946724374393 | ecoaxstk = 0 | edh = 4.65612098748798 | epot = -208.138112817451 | etot = -165.086944830034
+483500  ekin = 21.293898652693 |  erot = 22.0263084004578 | edyn = 43.3202070531508 | ebond = 6.49524216851552 | eexcv = 0 | estk = -134.959255828809 | ehbond = -58.6749509140177 | exstk = -26.4602791980235 | ecoaxstk = 0 | edh = 4.66415723856655 | epot = -208.935086533769 | etot = -165.614879480618
+483600  ekin = 22.2612442896655 |  erot = 21.8761712638034 | edyn = 44.1374155534689 | ebond = 7.11402348724929 | eexcv = 0 | estk = -139.246597863199 | ehbond = -53.7352385845389 | exstk = -24.8304422784393 | ecoaxstk = 0 | edh = 4.79321426843645 | epot = -205.905040970492 | etot = -161.767625417023
+483700  ekin = 23.4405547475751 |  erot = 21.9122361195004 | edyn = 45.3527908670755 | ebond = 7.11167578366085 | eexcv = 0 | estk = -136.360102492177 | ehbond = -56.1694896514138 | exstk = -23.8488558154651 | ecoaxstk = 0 | edh = 4.78610373129251 | epot = -204.480668444103 | etot = -159.127877577027
+483800  ekin = 21.4408891823807 |  erot = 22.5771336735037 | edyn = 44.0180228558844 | ebond = 6.02740774459228 | eexcv = 0 | estk = -134.088558129831 | ehbond = -54.0948814264799 | exstk = -24.3074337576098 | ecoaxstk = 0 | edh = 4.81362032008289 | epot = -201.649845249246 | etot = -157.631822393361
+483900  ekin = 23.7952153279506 |  erot = 19.7560691615601 | edyn = 43.5512844895106 | ebond = 5.9739177290766 | eexcv = 0 | estk = -134.777421243952 | ehbond = -55.5257491784441 | exstk = -23.6119914759879 | ecoaxstk = 0 | edh = 4.77453737637701 | epot = -203.16670679293 | etot = -159.61542230342
+484000  ekin = 22.5800374701073 |  erot = 21.2531431276893 | edyn = 43.8331805977966 | ebond = 6.50861791806369 | eexcv = 0.125930277673174 | estk = -138.92072325606 | ehbond = -55.5449102864913 | exstk = -22.9373914869256 | ecoaxstk = 0 | edh = 4.93222066106425 | epot = -205.836256172675 | etot = -162.003075574879
+484100  ekin = 24.5142836873266 |  erot = 20.460009674557 | edyn = 44.9742933618836 | ebond = 7.17556979447637 | eexcv = 0 | estk = -137.671778488816 | ehbond = -57.719617641424 | exstk = -25.1371459075232 | ecoaxstk = 0 | edh = 4.8992070690766 | epot = -208.453765174211 | etot = -163.479471812327
+484200  ekin = 20.2580867996555 |  erot = 21.844034275376 | edyn = 42.1021210750315 | ebond = 8.09748444966149 | eexcv = 0 | estk = -136.217209512541 | ehbond = -57.3001696668807 | exstk = -24.0099039291557 | ecoaxstk = 0 | edh = 4.93318469690777 | epot = -204.496613962008 | etot = -162.394492886976
+484300  ekin = 21.5307313135267 |  erot = 24.0045543793169 | edyn = 45.5352856928436 | ebond = 6.39224887190152 | eexcv = 0 | estk = -137.4776074255 | ehbond = -55.1918600141639 | exstk = -24.6891463798489 | ecoaxstk = 0 | edh = 4.98498325511908 | epot = -205.981381692492 | etot = -160.446095999649
+484400  ekin = 20.532954784312 |  erot = 22.1634794253058 | edyn = 42.6964342096178 | ebond = 6.51059403012032 | eexcv = 0 | estk = -134.248687788035 | ehbond = -55.3649595925082 | exstk = -24.3060345784174 | ecoaxstk = 0 | edh = 4.9864007572902 | epot = -202.42268717155 | etot = -159.726252961932
+484500  ekin = 18.7577185117422 |  erot = 22.6924927604063 | edyn = 41.4502112721485 | ebond = 6.11848376764279 | eexcv = 0 | estk = -136.750017671254 | ehbond = -50.6836311303522 | exstk = -24.668988711919 | ecoaxstk = 0 | edh = 5.00755921880791 | epot = -200.976594527074 | etot = -159.526383254926
+484600  ekin = 20.7674272026869 |  erot = 22.0694705760296 | edyn = 42.8368977787165 | ebond = 6.16126824418148 | eexcv = 0 | estk = -137.949292635092 | ehbond = -56.5194208799731 | exstk = -23.5246418522541 | ecoaxstk = 0 | edh = 4.96769470910238 | epot = -206.864392414035 | etot = -164.027494635319
+484700  ekin = 21.3663971420749 |  erot = 22.0344003791539 | edyn = 43.4007975212288 | ebond = 6.97243192159194 | eexcv = 0 | estk = -138.511216363541 | ehbond = -55.3033389717349 | exstk = -24.9870790518858 | ecoaxstk = 0 | edh = 5.0084462792063 | epot = -206.820756186364 | etot = -163.419958665135
+484800  ekin = 21.4678695022269 |  erot = 21.217073921074 | edyn = 42.6849434233009 | ebond = 6.80359482148152 | eexcv = 0 | estk = -138.087682753647 | ehbond = -57.6759157702762 | exstk = -25.0958039303062 | ecoaxstk = 0 | edh = 4.93297427587448 | epot = -209.122833356874 | etot = -166.437889933573
+484900  ekin = 23.1880880991414 |  erot = 22.9502055873436 | edyn = 46.138293686485 | ebond = 5.76289330467315 | eexcv = 0 | estk = -138.346890274147 | ehbond = -58.544843014889 | exstk = -24.6041894344332 | ecoaxstk = 0 | edh = 4.95612886377706 | epot = -210.776900555019 | etot = -164.638606868533
+485000  ekin = 21.153022278848 |  erot = 21.2177481983682 | edyn = 42.3707704772162 | ebond = 6.04740970292015 | eexcv = 0 | estk = -138.850259933907 | ehbond = -55.1832327140076 | exstk = -25.6915453682793 | ecoaxstk = 0 | edh = 4.90744636421222 | epot = -208.770181949061 | etot = -166.399411471845
+485100  ekin = 21.3509813233665 |  erot = 19.9730322097692 | edyn = 41.3240135331357 | ebond = 7.01559246135844 | eexcv = 0 | estk = -134.554188054619 | ehbond = -57.8085678510284 | exstk = -24.2781296176497 | ecoaxstk = 0 | edh = 4.88483464887654 | epot = -204.740458413062 | etot = -163.416444879926
+485200  ekin = 22.223139989239 |  erot = 22.5670661821267 | edyn = 44.7902061713657 | ebond = 6.64342105378389 | eexcv = 0 | estk = -138.991705593857 | ehbond = -56.9932228303447 | exstk = -22.9911521903797 | ecoaxstk = 0 | edh = 4.88230386868838 | epot = -207.45035569211 | etot = -162.660149520744
+485300  ekin = 20.6755871159001 |  erot = 22.195062720245 | edyn = 42.8706498361451 | ebond = 7.59661915063978 | eexcv = 0 | estk = -136.317361616705 | ehbond = -57.2198006080323 | exstk = -24.6301826491002 | ecoaxstk = 0 | edh = 4.8352743003581 | epot = -205.73545142284 | etot = -162.864801586694
+485400  ekin = 25.9428788116519 |  erot = 19.6298401791999 | edyn = 45.5727189908518 | ebond = 7.14841312026201 | eexcv = 0 | estk = -135.059532742431 | ehbond = -54.8253401772676 | exstk = -26.6262801210145 | ecoaxstk = 0 | edh = 4.79421712076287 | epot = -204.568522799689 | etot = -158.995803808837
+485500  ekin = 24.4176833079465 |  erot = 21.0742698524023 | edyn = 45.4919531603488 | ebond = 5.78648898584339 | eexcv = 0.0496767431454436 | estk = -135.196712525828 | ehbond = -55.4579741048658 | exstk = -23.9138134756041 | ecoaxstk = 0 | edh = 4.90037157600323 | epot = -203.831962801306 | etot = -158.340009640957
+485600  ekin = 26.5304159266912 |  erot = 23.0913726188216 | edyn = 49.6217885455128 | ebond = 6.36042632400966 | eexcv = 2.75367134822596e-06 | estk = -137.727196029266 | ehbond = -56.6852769138894 | exstk = -25.7608060769046 | ecoaxstk = 0 | edh = 4.83061625629503 | epot = -208.982233686084 | etot = -159.360445140571
+485700  ekin = 21.1355275470944 |  erot = 21.2892835048179 | edyn = 42.4248110519123 | ebond = 6.30739535654379 | eexcv = 0 | estk = -134.242559957368 | ehbond = -54.4882519535623 | exstk = -25.0237065830567 | ecoaxstk = 0 | edh = 4.91215442782757 | epot = -202.534968709615 | etot = -160.110157657703
+485800  ekin = 21.6381540057925 |  erot = 22.2579163742556 | edyn = 43.8960703800481 | ebond = 8.04543837307916 | eexcv = 0 | estk = -137.091645671914 | ehbond = -56.4361061130371 | exstk = -23.6806921051798 | ecoaxstk = 0 | edh = 4.79457528670496 | epot = -204.368430230346 | etot = -160.472359850298
+485900  ekin = 22.6661672493754 |  erot = 24.2737413912646 | edyn = 46.93990864064 | ebond = 7.81485698707484 | eexcv = 0 | estk = -136.99578272807 | ehbond = -57.4443607516311 | exstk = -25.3360924838533 | ecoaxstk = 0 | edh = 4.73619752343562 | epot = -207.225181453044 | etot = -160.285272812404
+486000  ekin = 19.3997619754891 |  erot = 23.1699589285574 | edyn = 42.5697209040465 | ebond = 7.69140452453629 | eexcv = 0 | estk = -137.270942370772 | ehbond = -55.3586413784819 | exstk = -26.4841002500327 | ecoaxstk = 0 | edh = 4.7837966312102 | epot = -206.63848284354 | etot = -164.068761939494
+486100  ekin = 21.2168959212369 |  erot = 23.2696489583363 | edyn = 44.4865448795732 | ebond = 6.42487976152933 | eexcv = 0 | estk = -136.044535879981 | ehbond = -57.7639479653867 | exstk = -22.8483223746129 | ecoaxstk = 0 | edh = 4.78346762285661 | epot = -205.448458835595 | etot = -160.961913956022
+486200  ekin = 23.2928443252227 |  erot = 21.5672051896468 | edyn = 44.8600495148695 | ebond = 6.34970847151305 | eexcv = 0 | estk = -139.131436990609 | ehbond = -56.5407650774724 | exstk = -24.6324373378962 | ecoaxstk = 0 | edh = 4.78049054927224 | epot = -209.174440385192 | etot = -164.314390870323
+486300  ekin = 21.5957498690421 |  erot = 17.9783447291123 | edyn = 39.5740945981544 | ebond = 6.71298798942889 | eexcv = 0 | estk = -138.764518903143 | ehbond = -55.7956704667101 | exstk = -24.1384292393058 | ecoaxstk = 0 | edh = 4.79493678624307 | epot = -207.190693833487 | etot = -167.616599235333
+486400  ekin = 22.0362899553265 |  erot = 22.5201619866098 | edyn = 44.5564519419362 | ebond = 7.16513683230409 | eexcv = 0 | estk = -137.923401721134 | ehbond = -58.9617068261142 | exstk = -24.6253932464817 | ecoaxstk = 0 | edh = 4.79856464217773 | epot = -209.546800319248 | etot = -164.990348377312
+486500  ekin = 23.9893399661843 |  erot = 20.1074890089958 | edyn = 44.0968289751801 | ebond = 6.21566437136883 | eexcv = 0 | estk = -139.246565624006 | ehbond = -57.4529739354078 | exstk = -25.4324375748771 | ecoaxstk = 0 | edh = 4.77488323988054 | epot = -211.141429523041 | etot = -167.044600547861
+486600  ekin = 22.980277992742 |  erot = 21.9272864675975 | edyn = 44.9075644603395 | ebond = 6.36071745024936 | eexcv = 0 | estk = -138.556692751667 | ehbond = -58.8687181299166 | exstk = -24.2379595011727 | ecoaxstk = 0 | edh = 4.76321463478695 | epot = -210.53943829772 | etot = -165.631873837381
+486700  ekin = 20.9965916379709 |  erot = 23.6478218345473 | edyn = 44.6444134725182 | ebond = 8.20323620704389 | eexcv = 0 | estk = -136.75646645483 | ehbond = -55.440556267778 | exstk = -25.551080041464 | ecoaxstk = 0 | edh = 4.77330998798637 | epot = -204.771556569042 | etot = -160.127143096524
+486800  ekin = 21.7220387482821 |  erot = 22.4850552922745 | edyn = 44.2070940405566 | ebond = 7.39423638299301 | eexcv = 0 | estk = -135.405264814392 | ehbond = -59.4504224038696 | exstk = -24.6321546892428 | ecoaxstk = 0 | edh = 4.76568653516054 | epot = -207.327918989351 | etot = -163.120824948794
+486900  ekin = 21.5808905636819 |  erot = 21.7102018248856 | edyn = 43.2910923885675 | ebond = 6.26261812323357 | eexcv = 0 | estk = -137.142651859319 | ehbond = -55.9478714862438 | exstk = -25.4206550597061 | ecoaxstk = 0 | edh = 4.71962359070189 | epot = -207.528936691334 | etot = -164.237844302766
+487000  ekin = 21.148907321838 |  erot = 22.1704040009477 | edyn = 43.3193113227857 | ebond = 7.14051983548903 | eexcv = 0 | estk = -133.429096841098 | ehbond = -56.9076939923806 | exstk = -25.6192070427056 | ecoaxstk = 0 | edh = 4.67440981770867 | epot = -204.141068222987 | etot = -160.821756900201
+487100  ekin = 22.8512306077751 |  erot = 23.6365205539084 | edyn = 46.4877511616836 | ebond = 6.84623036963854 | eexcv = 0 | estk = -137.997560674821 | ehbond = -58.1612839933726 | exstk = -26.0739315119665 | ecoaxstk = 0 | edh = 4.74135364186047 | epot = -210.645192168662 | etot = -164.157441006978
+487200  ekin = 21.7430656524197 |  erot = 19.9291973169469 | edyn = 41.6722629693666 | ebond = 7.20711095134708 | eexcv = 0 | estk = -139.548222133874 | ehbond = -57.3957503919113 | exstk = -25.1429767603253 | ecoaxstk = 0 | edh = 4.79439504520315 | epot = -210.085443289561 | etot = -168.413180320194
+487300  ekin = 20.1765088792709 |  erot = 22.9612432616904 | edyn = 43.1377521409613 | ebond = 7.48958460228497 | eexcv = 0 | estk = -137.647138543837 | ehbond = -57.2818641422705 | exstk = -24.962035422571 | ecoaxstk = 0 | edh = 4.84603235666969 | epot = -207.555421149724 | etot = -164.417669008763
+487400  ekin = 21.8521891573921 |  erot = 21.3288232611969 | edyn = 43.181012418589 | ebond = 6.87019268612869 | eexcv = 0 | estk = -135.522151971806 | ehbond = -55.1473620359965 | exstk = -25.6870436773936 | ecoaxstk = 0 | edh = 4.87412315572224 | epot = -204.612241843345 | etot = -161.431229424756
+487500  ekin = 20.4827985164507 |  erot = 23.3369202060502 | edyn = 43.8197187225009 | ebond = 8.12434410090707 | eexcv = 0 | estk = -139.319979791862 | ehbond = -56.877696113957 | exstk = -23.8752308746407 | ecoaxstk = 0 | edh = 4.90920800999199 | epot = -207.039354669561 | etot = -163.21963594706
+487600  ekin = 18.7359288415809 |  erot = 23.2817296474299 | edyn = 42.0176584890108 | ebond = 5.35343590095828 | eexcv = 0 | estk = -137.721179190758 | ehbond = -57.128486710827 | exstk = -23.4577480157869 | ecoaxstk = 0 | edh = 4.92848792005759 | epot = -208.025490096356 | etot = -166.007831607345
+487700  ekin = 22.5008586528316 |  erot = 21.8733165575782 | edyn = 44.3741752104098 | ebond = 7.35079142693518 | eexcv = 0 | estk = -137.258133255356 | ehbond = -57.8601444874072 | exstk = -22.8777148027965 | ecoaxstk = 0 | edh = 4.91434848062822 | epot = -205.730852637996 | etot = -161.356677427587
+487800  ekin = 21.005298921437 |  erot = 21.4304592657361 | edyn = 42.4357581871731 | ebond = 6.59873386597561 | eexcv = 0 | estk = -133.566712349271 | ehbond = -56.2085446951242 | exstk = -24.2736287543554 | ecoaxstk = 0 | edh = 4.87031754041298 | epot = -202.579834392362 | etot = -160.144076205189
+487900  ekin = 22.1745695320916 |  erot = 23.4340451046558 | edyn = 45.6086146367474 | ebond = 7.01003063334819 | eexcv = 0 | estk = -137.116622320411 | ehbond = -56.8415092643522 | exstk = -23.6645619958173 | ecoaxstk = 0 | edh = 4.87443007048658 | epot = -205.738232876746 | etot = -160.129618239998
+488000  ekin = 21.6081968568236 |  erot = 21.4902918125544 | edyn = 43.098488669378 | ebond = 7.87976985757431 | eexcv = 0 | estk = -137.11253976347 | ehbond = -56.7470057783091 | exstk = -24.0682726478893 | ecoaxstk = 0 | edh = 4.86707014255387 | epot = -205.18097818954 | etot = -162.082489520162
+488100  ekin = 21.1547972559841 |  erot = 21.1353186522192 | edyn = 42.2901159082033 | ebond = 6.07203286670463 | eexcv = 0 | estk = -137.066645425398 | ehbond = -54.5577572272478 | exstk = -23.4841653575762 | ecoaxstk = 0 | edh = 4.98175012979008 | epot = -204.054785013727 | etot = -161.764669105524
+488200  ekin = 20.5409112692309 |  erot = 24.6772577079996 | edyn = 45.2181689772305 | ebond = 6.82939073610807 | eexcv = 0 | estk = -136.771328421274 | ehbond = -55.6629279778078 | exstk = -24.0442662894597 | ecoaxstk = 0 | edh = 4.99367530241802 | epot = -204.655456650015 | etot = -159.437287672785
+488300  ekin = 21.5373241888772 |  erot = 20.4640925283696 | edyn = 42.0014167172468 | ebond = 6.70981548349734 | eexcv = 0 | estk = -134.514756385228 | ehbond = -54.2407699516504 | exstk = -24.0593948554296 | ecoaxstk = 0 | edh = 4.95372309813284 | epot = -201.151382610678 | etot = -159.149965893431
+488400  ekin = 23.2296753408956 |  erot = 22.9879555574025 | edyn = 46.2176308982981 | ebond = 6.5556778455906 | eexcv = 0 | estk = -138.442064522032 | ehbond = -58.3772363886576 | exstk = -23.3866236916252 | ecoaxstk = 0 | edh = 4.98869024077625 | epot = -208.661556515948 | etot = -162.44392561765
+488500  ekin = 21.0074120272639 |  erot = 22.6708414235191 | edyn = 43.678253450783 | ebond = 6.72116915047774 | eexcv = 0 | estk = -139.411028805833 | ehbond = -55.6898735935819 | exstk = -24.4773897818077 | ecoaxstk = 0 | edh = 4.99547804725296 | epot = -207.861644983491 | etot = -164.183391532708
+488600  ekin = 21.7230798054911 |  erot = 21.6713389385218 | edyn = 43.3944187440128 | ebond = 7.18501097441668 | eexcv = 0 | estk = -138.374005793552 | ehbond = -55.8447772369429 | exstk = -23.8958608931667 | ecoaxstk = 0 | edh = 4.92530536283572 | epot = -206.004327586409 | etot = -162.609908842396
+488700  ekin = 23.5314603067677 |  erot = 23.9111143024848 | edyn = 47.4425746092525 | ebond = 6.52204129653453 | eexcv = 0 | estk = -133.697143910439 | ehbond = -55.4663601250019 | exstk = -23.6506318008719 | ecoaxstk = 0 | edh = 4.8970733957388 | epot = -201.395021144039 | etot = -153.952446534787
+488800  ekin = 24.3692564362128 |  erot = 24.6129926381728 | edyn = 48.9822490743856 | ebond = 5.64107111280188 | eexcv = 0 | estk = -133.549290618434 | ehbond = -56.2252290882166 | exstk = -26.1490381212408 | ecoaxstk = 0 | edh = 4.84132107047706 | epot = -205.441165644613 | etot = -156.458916570227
+488900  ekin = 21.2058937089788 |  erot = 23.9070715176498 | edyn = 45.1129652266286 | ebond = 6.8919319033618 | eexcv = 0 | estk = -136.615445086404 | ehbond = -55.742736367649 | exstk = -24.9591180707735 | ecoaxstk = 0 | edh = 4.8601783859315 | epot = -205.565189235533 | etot = -160.452224008905
+489000  ekin = 19.7533668424872 |  erot = 22.5900552602971 | edyn = 42.3434221027843 | ebond = 6.71617726540298 | eexcv = 0 | estk = -136.428858044772 | ehbond = -57.3091442295573 | exstk = -24.9012314494228 | ecoaxstk = 0 | edh = 4.79155180905235 | epot = -207.131504649296 | etot = -164.788082546512
+489100  ekin = 20.2036801104644 |  erot = 21.337587724156 | edyn = 41.5412678346204 | ebond = 8.62825659228681 | eexcv = 0 | estk = -133.995745336793 | ehbond = -56.314165114238 | exstk = -27.4732812215455 | ecoaxstk = 0 | edh = 4.63200007481915 | epot = -204.522935005471 | etot = -162.98166717085
+489200  ekin = 20.7581020541808 |  erot = 23.5716544272495 | edyn = 44.3297564814303 | ebond = 7.15855528970544 | eexcv = 0 | estk = -133.302778497784 | ehbond = -57.3477410347541 | exstk = -25.908981839796 | ecoaxstk = 0 | edh = 4.60829767168053 | epot = -204.792648410948 | etot = -160.462891929517
+489300  ekin = 23.5299190123126 |  erot = 22.8011163507044 | edyn = 46.331035363017 | ebond = 6.08690495123251 | eexcv = 0 | estk = -132.190788875791 | ehbond = -59.3727609139408 | exstk = -24.6648357049286 | ecoaxstk = 0 | edh = 4.69013560710157 | epot = -205.451344936327 | etot = -159.12030957331
+489400  ekin = 21.3142853049203 |  erot = 24.4482595034029 | edyn = 45.7625448083232 | ebond = 6.2503153720081 | eexcv = 0 | estk = -132.739764644764 | ehbond = -59.2122659246673 | exstk = -26.7883468472762 | ecoaxstk = 0 | edh = 4.56347134425859 | epot = -207.926590700441 | etot = -162.164045892118
+489500  ekin = 22.0098386813332 |  erot = 21.9620883477336 | edyn = 43.9719270290668 | ebond = 6.60862460590008 | eexcv = 0 | estk = -133.929065715641 | ehbond = -57.95531303905 | exstk = -27.1788154672128 | ecoaxstk = 0 | edh = 4.62668026418363 | epot = -207.82788935182 | etot = -163.855962322754
+489600  ekin = 20.103298032854 |  erot = 18.4049681988822 | edyn = 38.5082662317361 | ebond = 6.49309805052535 | eexcv = 0 | estk = -134.111080072053 | ehbond = -58.7032276604774 | exstk = -25.6369644945444 | ecoaxstk = 0 | edh = 4.75234214358029 | epot = -207.205832032969 | etot = -168.697565801233
+489700  ekin = 20.3977912717255 |  erot = 19.9224759063841 | edyn = 40.3202671781096 | ebond = 7.03558779520501 | eexcv = 0 | estk = -133.59272331954 | ehbond = -58.5673391972238 | exstk = -26.0170071815116 | ecoaxstk = 0 | edh = 4.735865749702 | epot = -206.405616153369 | etot = -166.085348975259
+489800  ekin = 19.7832921418988 |  erot = 21.46865663216 | edyn = 41.2519487740589 | ebond = 6.97177614741009 | eexcv = 0 | estk = -132.809075718404 | ehbond = -55.5551862302968 | exstk = -27.4179697774794 | ecoaxstk = 0 | edh = 4.70701971166367 | epot = -204.103435867106 | etot = -162.851487093047
+489900  ekin = 23.1602959631789 |  erot = 19.2667394267757 | edyn = 42.4270353899545 | ebond = 6.44701947865574 | eexcv = 0 | estk = -135.695440629762 | ehbond = -59.6557683731504 | exstk = -25.1475351072913 | ecoaxstk = 0 | edh = 4.7492147748856 | epot = -209.302509856663 | etot = -166.875474466708
+490000  ekin = 22.8387906791241 |  erot = 21.2361833447359 | edyn = 44.0749740238601 | ebond = 7.92473462794897 | eexcv = 0 | estk = -135.495354685418 | ehbond = -60.1767532301034 | exstk = -25.8507436654187 | ecoaxstk = 0 | edh = 4.75781405309453 | epot = -208.840302899897 | etot = -164.765328876037
+490100  ekin = 19.1590898523735 |  erot = 23.561875506126 | edyn = 42.7209653584995 | ebond = 6.42774884024158 | eexcv = 0 | estk = -130.996089577028 | ehbond = -60.2807423714834 | exstk = -25.9404843339585 | ecoaxstk = 0 | edh = 4.7714725757576 | epot = -206.018094866471 | etot = -163.297129507971
+490200  ekin = 22.3467097500978 |  erot = 21.3868131943362 | edyn = 43.733522944434 | ebond = 8.40598758439241 | eexcv = 0 | estk = -134.990486043125 | ehbond = -60.8862603630899 | exstk = -25.6371473167011 | ecoaxstk = 0 | edh = 4.86452588616753 | epot = -208.243380252356 | etot = -164.509857307922
+490300  ekin = 22.4554693520274 |  erot = 21.7258884123134 | edyn = 44.1813577643407 | ebond = 6.66519407564085 | eexcv = 0 | estk = -137.524769237272 | ehbond = -55.9035967704655 | exstk = -24.3212279332891 | ecoaxstk = 0 | edh = 4.86259212178179 | epot = -206.221807743604 | etot = -162.040449979264
+490400  ekin = 22.7397969868752 |  erot = 23.1127891460656 | edyn = 45.8525861329407 | ebond = 5.90342961383208 | eexcv = 0 | estk = -135.734639358879 | ehbond = -57.1088700566914 | exstk = -24.5413395331975 | ecoaxstk = 0 | edh = 4.80321505535585 | epot = -206.67820427958 | etot = -160.82561814664
+490500  ekin = 22.9015261134685 |  erot = 21.633297811189 | edyn = 44.5348239246575 | ebond = 7.50242785827671 | eexcv = 0 | estk = -134.732791080354 | ehbond = -56.8244603283883 | exstk = -24.6088030398592 | ecoaxstk = 0 | edh = 4.85309934726747 | epot = -203.810527243058 | etot = -159.2757033184
+490600  ekin = 23.3508960435873 |  erot = 21.6231431462162 | edyn = 44.9740391898036 | ebond = 6.7746442752302 | eexcv = 0 | estk = -133.689709272606 | ehbond = -55.4932008547619 | exstk = -24.5469490995463 | ecoaxstk = 0 | edh = 4.92547346906443 | epot = -202.029741482619 | etot = -157.055702292816
+490700  ekin = 24.4107897198271 |  erot = 22.6069383690495 | edyn = 47.0177280888766 | ebond = 6.81792448848412 | eexcv = 0.0447613173516754 | estk = -138.177075020995 | ehbond = -57.6014422920968 | exstk = -24.8259106995188 | ecoaxstk = 0 | edh = 4.88743451311812 | epot = -208.854307693657 | etot = -161.83657960478
+490800  ekin = 22.8358838440492 |  erot = 22.8065554868935 | edyn = 45.6424393309428 | ebond = 6.81856497207337 | eexcv = 0 | estk = -135.039704701553 | ehbond = -54.4428225523265 | exstk = -25.3203800575936 | ecoaxstk = 0 | edh = 4.86840586208572 | epot = -203.115936477315 | etot = -157.473497146372
+490900  ekin = 23.47361751657 |  erot = 22.3267835895441 | edyn = 45.8004011061142 | ebond = 7.75133431076092 | eexcv = 0 | estk = -139.715917959702 | ehbond = -54.1204260073424 | exstk = -23.0602965222223 | ecoaxstk = 0 | edh = 4.84233885766938 | epot = -204.302967320837 | etot = -158.502566214722
+491000  ekin = 24.2495815647616 |  erot = 24.9533196266337 | edyn = 49.2029011913953 | ebond = 6.80620386132308 | eexcv = 0.0030254076507112 | estk = -135.500812827529 | ehbond = -58.0234339383605 | exstk = -24.1365676509648 | ecoaxstk = 0 | edh = 4.86602258627829 | epot = -205.985562561603 | etot = -156.782661370207
+491100  ekin = 20.5400635677885 |  erot = 23.2913252499451 | edyn = 43.8313888177336 | ebond = 6.73821161680023 | eexcv = 0 | estk = -135.196832856934 | ehbond = -56.7348638623831 | exstk = -24.0676924639996 | ecoaxstk = 0 | edh = 4.80731252077624 | epot = -204.45386504574 | etot = -160.622476228006
+491200  ekin = 22.6352067492127 |  erot = 24.2163599897811 | edyn = 46.8515667389938 | ebond = 7.21024156325788 | eexcv = 0 | estk = -136.357738119786 | ehbond = -56.8467992646893 | exstk = -24.9215340890976 | ecoaxstk = 0 | edh = 4.78874675682396 | epot = -206.127083153491 | etot = -159.275516414497
+491300  ekin = 21.4292033598167 |  erot = 22.9225132456153 | edyn = 44.351716605432 | ebond = 7.19342796704314 | eexcv = 0 | estk = -137.971715464284 | ehbond = -54.5347782016625 | exstk = -24.5478997800128 | ecoaxstk = 0 | edh = 4.83427092078918 | epot = -205.026694558127 | etot = -160.674977952695
+491400  ekin = 19.550255205912 |  erot = 21.3553013553727 | edyn = 40.9055565612847 | ebond = 7.31173503583705 | eexcv = 0 | estk = -138.235375166039 | ehbond = -55.0780294355856 | exstk = -22.3590985074494 | ecoaxstk = 0 | edh = 4.88638504594936 | epot = -203.474383027288 | etot = -162.568826466003
+491500  ekin = 20.6522965329885 |  erot = 25.9186254527088 | edyn = 46.5709219856972 | ebond = 6.90848567137441 | eexcv = 0 | estk = -138.234293536389 | ehbond = -55.9042295222699 | exstk = -23.8967210024966 | ecoaxstk = 0 | edh = 4.90103798843774 | epot = -206.225720401343 | etot = -159.654798415646
+491600  ekin = 19.718211369275 |  erot = 22.7712871777513 | edyn = 42.4894985470264 | ebond = 6.24486455379144 | eexcv = 0 | estk = -139.305498917865 | ehbond = -56.0689858228146 | exstk = -24.2219302702451 | ecoaxstk = 0 | edh = 4.80623362224233 | epot = -208.545316834891 | etot = -166.055818287865
+491700  ekin = 23.4396311328934 |  erot = 21.7592217985044 | edyn = 45.1988529313978 | ebond = 5.37677660043204 | eexcv = 0 | estk = -139.758345857889 | ehbond = -54.3066083177479 | exstk = -24.7983521588868 | ecoaxstk = 0 | edh = 4.83372530255435 | epot = -208.652804431538 | etot = -163.45395150014
+491800  ekin = 23.2263144784802 |  erot = 26.1508469446261 | edyn = 49.3771614231063 | ebond = 7.48480220953096 | eexcv = 0 | estk = -137.826017033825 | ehbond = -53.4517787771522 | exstk = -25.6525822964736 | ecoaxstk = 0 | edh = 4.8093878955557 | epot = -204.636188002364 | etot = -155.259026579257
+491900  ekin = 23.4012597090388 |  erot = 21.9101113752469 | edyn = 45.3113710842856 | ebond = 6.35097581995322 | eexcv = 0 | estk = -136.439610013806 | ehbond = -56.0264973618953 | exstk = -25.300572722793 | ecoaxstk = 0 | edh = 4.81872748464334 | epot = -206.596976793898 | etot = -161.285605709612
+492000  ekin = 19.0116423463184 |  erot = 24.2295910478377 | edyn = 43.241233394156 | ebond = 7.34702893155446 | eexcv = 0 | estk = -137.136098097049 | ehbond = -53.7316744975105 | exstk = -24.3804164612104 | ecoaxstk = 0 | edh = 4.77745393951217 | epot = -203.123706184704 | etot = -159.882472790548
+492100  ekin = 22.0338457959505 |  erot = 22.3240851263972 | edyn = 44.3579309223476 | ebond = 5.90999176756918 | eexcv = 0 | estk = -136.844590349309 | ehbond = -56.0315725492703 | exstk = -24.2305981806434 | ecoaxstk = 0 | edh = 4.86707413942748 | epot = -206.329695172226 | etot = -161.971764249879
+492200  ekin = 23.457361696452 |  erot = 23.1031722662761 | edyn = 46.5605339627281 | ebond = 7.66310377866268 | eexcv = 0 | estk = -135.918130688164 | ehbond = -56.6647375082073 | exstk = -25.8033297386463 | ecoaxstk = 0 | edh = 4.80330860738798 | epot = -205.919785548967 | etot = -159.359251586239
+492300  ekin = 21.4594524871397 |  erot = 21.2686898096374 | edyn = 42.7281422967771 | ebond = 7.37079659091111 | eexcv = 0 | estk = -137.912498177854 | ehbond = -54.7181935546629 | exstk = -24.6750948882849 | ecoaxstk = 0 | edh = 4.89885440112979 | epot = -205.036135628761 | etot = -162.307993331984
+492400  ekin = 21.9264017075238 |  erot = 21.2245194608066 | edyn = 43.1509211683304 | ebond = 6.79003233020609 | eexcv = 0 | estk = -140.151223192915 | ehbond = -54.5013885492173 | exstk = -23.4337397963372 | ecoaxstk = 0 | edh = 4.93876740110494 | epot = -206.357551807158 | etot = -163.206630638828
+492500  ekin = 22.5339969361042 |  erot = 22.6097631269959 | edyn = 45.1437600631001 | ebond = 7.16760003532206 | eexcv = 0 | estk = -138.115400426477 | ehbond = -55.1593606447324 | exstk = -24.2090099417868 | ecoaxstk = 0 | edh = 4.95147020064291 | epot = -205.364700777031 | etot = -160.220940713931
+492600  ekin = 19.950345436861 |  erot = 23.3780651902404 | edyn = 43.3284106271014 | ebond = 7.27937286552517 | eexcv = 0 | estk = -135.691371554719 | ehbond = -51.659288310695 | exstk = -26.0800443859993 | ecoaxstk = 0 | edh = 4.94321995734669 | epot = -201.208111428542 | etot = -157.87970080144
+492700  ekin = 23.0672866551334 |  erot = 22.3550958980985 | edyn = 45.4223825532319 | ebond = 6.68528671353036 | eexcv = 0 | estk = -140.33878783073 | ehbond = -57.1541873060397 | exstk = -22.9893556379392 | ecoaxstk = 0 | edh = 5.03800506639541 | epot = -208.759038994783 | etot = -163.336656441551
+492800  ekin = 20.4852803507852 |  erot = 21.7591520485616 | edyn = 42.2444323993468 | ebond = 6.29270567332958 | eexcv = 0 | estk = -138.898203069707 | ehbond = -56.3307354604689 | exstk = -24.4096080761404 | ecoaxstk = 0 | edh = 5.08288325234334 | epot = -208.262957680643 | etot = -166.018525281296
+492900  ekin = 21.6390593767803 |  erot = 20.5992195583507 | edyn = 42.238278935131 | ebond = 7.0464723983767 | eexcv = 0 | estk = -137.36087671703 | ehbond = -55.1550409615014 | exstk = -25.0765678992621 | ecoaxstk = 0 | edh = 5.00457048483841 | epot = -205.541442694578 | etot = -163.303163759447
+493000  ekin = 23.8696226159715 |  erot = 24.5211546216274 | edyn = 48.3907772375989 | ebond = 7.20933595069871 | eexcv = 0 | estk = -138.233720039334 | ehbond = -56.5567523599409 | exstk = -24.0085815894813 | ecoaxstk = 0 | edh = 4.98751546003203 | epot = -206.602202578025 | etot = -158.211425340426
+493100  ekin = 21.9698890464137 |  erot = 24.519840492152 | edyn = 46.4897295385658 | ebond = 8.72839473051441 | eexcv = 0 | estk = -140.103884492786 | ehbond = -53.5655012163334 | exstk = -21.5152938618598 | ecoaxstk = 0 | edh = 5.06553979228746 | epot = -201.390745048177 | etot = -154.901015509612
+493200  ekin = 25.7443695974195 |  erot = 23.4808265540932 | edyn = 49.2251961515127 | ebond = 7.07313726055321 | eexcv = 0 | estk = -138.662742671936 | ehbond = -53.2735179874255 | exstk = -24.5111094678497 | ecoaxstk = 0 | edh = 4.9756840161893 | epot = -204.398548850469 | etot = -155.173352698956
+493300  ekin = 25.4700031642164 |  erot = 23.3989780455881 | edyn = 48.8689812098045 | ebond = 7.20043825535195 | eexcv = 0 | estk = -138.283195176361 | ehbond = -57.137550637517 | exstk = -23.8384935951808 | ecoaxstk = 0 | edh = 4.91251406300858 | epot = -207.146287090699 | etot = -158.277305880894
+493400  ekin = 24.175343299004 |  erot = 19.3839780207656 | edyn = 43.5593213197697 | ebond = 7.19981889932563 | eexcv = 0 | estk = -138.577185089904 | ehbond = -55.0858880877673 | exstk = -24.574177852852 | ecoaxstk = 0 | edh = 4.91023869770653 | epot = -206.127193433491 | etot = -162.567872113721
+493500  ekin = 24.7858048251314 |  erot = 23.5539427205943 | edyn = 48.3397475457258 | ebond = 6.49439878015793 | eexcv = 0 | estk = -133.426302147279 | ehbond = -55.6023083184035 | exstk = -24.2370839109487 | ecoaxstk = 0 | edh = 4.97894340259658 | epot = -201.792352193877 | etot = -153.452604648151
+493600  ekin = 22.1678299148845 |  erot = 21.86982945126 | edyn = 44.0376593661446 | ebond = 8.19285292648825 | eexcv = 0 | estk = -134.444489664066 | ehbond = -55.7418688559345 | exstk = -23.3589548729283 | ecoaxstk = 0 | edh = 4.96690421323753 | epot = -200.385556253204 | etot = -156.347896887059
+493700  ekin = 26.0369906978184 |  erot = 20.9196596634331 | edyn = 46.9566503612515 | ebond = 6.54946547191693 | eexcv = 0 | estk = -137.10832313195 | ehbond = -58.069153416486 | exstk = -24.1092291857489 | ecoaxstk = 0 | edh = 4.94538741729824 | epot = -207.79185284497 | etot = -160.835202483719
+493800  ekin = 24.281733485086 |  erot = 19.9396455369868 | edyn = 44.2213790220728 | ebond = 8.37537663324191 | eexcv = 0 | estk = -137.103019432301 | ehbond = -56.9388091013759 | exstk = -23.8415326120468 | ecoaxstk = 0 | edh = 4.97472094091556 | epot = -204.533263571566 | etot = -160.311884549493
+493900  ekin = 20.8719380725962 |  erot = 22.5353321603311 | edyn = 43.4072702329274 | ebond = 8.35644170383815 | eexcv = 0 | estk = -139.04158900774 | ehbond = -56.0693722515361 | exstk = -23.968378222406 | ecoaxstk = 0 | edh = 4.95489966720999 | epot = -205.767998110634 | etot = -162.360727877706
+494000  ekin = 23.1196078559354 |  erot = 25.2185363998035 | edyn = 48.3381442557389 | ebond = 6.39941314547644 | eexcv = 0 | estk = -139.292711247883 | ehbond = -57.5908111685202 | exstk = -22.1464202940598 | ecoaxstk = 0 | edh = 5.07133789068201 | epot = -207.559191674304 | etot = -159.221047418566
+494100  ekin = 22.4213613606789 |  erot = 21.8516508674966 | edyn = 44.2730122281755 | ebond = 6.61113950359079 | eexcv = 0 | estk = -137.267381825556 | ehbond = -52.1943950539815 | exstk = -22.5739407236604 | ecoaxstk = 0 | edh = 5.09167777290203 | epot = -200.332900326705 | etot = -156.059888098529
+494200  ekin = 24.4369876541288 |  erot = 22.7538285589047 | edyn = 47.1908162130335 | ebond = 6.03574703864939 | eexcv = 0 | estk = -138.577982019744 | ehbond = -53.0341086701155 | exstk = -24.2438970178493 | ecoaxstk = 0 | edh = 5.02083287808354 | epot = -204.799407790976 | etot = -157.608591577942
+494300  ekin = 24.4897056348637 |  erot = 24.6442082975796 | edyn = 49.1339139324433 | ebond = 7.20438760620492 | eexcv = 0 | estk = -142.005185531564 | ehbond = -54.0398470798689 | exstk = -24.4262286238605 | ecoaxstk = 0 | edh = 5.05596978061495 | epot = -208.210903848474 | etot = -159.07698991603
+494400  ekin = 20.6661001911334 |  erot = 22.1248427547637 | edyn = 42.7909429458971 | ebond = 6.92849271320655 | eexcv = 0.0288549827308924 | estk = -139.744462342126 | ehbond = -53.4964778277408 | exstk = -24.480452238137 | ecoaxstk = 0 | edh = 5.04798826770375 | epot = -205.716056444363 | etot = -162.925113498466
+494500  ekin = 23.4780565429008 |  erot = 20.1687082521718 | edyn = 43.6467647950727 | ebond = 6.58235085752364 | eexcv = 0 | estk = -139.08039233215 | ehbond = -52.0323169915874 | exstk = -23.6158657807802 | ecoaxstk = 0 | edh = 4.98429518267414 | epot = -203.16192906432 | etot = -159.515164269248
+494600  ekin = 23.503572333427 |  erot = 18.8583262885356 | edyn = 42.3618986219626 | ebond = 7.06806097951428 | eexcv = 0 | estk = -140.033687992705 | ehbond = -50.1047353069301 | exstk = -23.0793927082248 | ecoaxstk = 0 | edh = 5.00396105178595 | epot = -201.145793976559 | etot = -158.783895354597
+494700  ekin = 26.9468398245501 |  erot = 22.2744837682188 | edyn = 49.2213235927689 | ebond = 6.89087742841637 | eexcv = 0 | estk = -138.317460785998 | ehbond = -54.8684231576372 | exstk = -26.0883591866526 | ecoaxstk = 0 | edh = 4.89012907235703 | epot = -207.493236629515 | etot = -158.271913036746
+494800  ekin = 21.1775741205851 |  erot = 22.2940929285008 | edyn = 43.4716670490859 | ebond = 5.79472754378215 | eexcv = 0 | estk = -139.546088892974 | ehbond = -55.88311042917 | exstk = -22.2030398373786 | ecoaxstk = 0 | edh = 4.95712871019199 | epot = -206.880382905549 | etot = -163.408715856463
+494900  ekin = 21.7424653414606 |  erot = 19.7800339425659 | edyn = 41.5224992840264 | ebond = 7.0038536110999 | eexcv = 0 | estk = -141.396495757696 | ehbond = -52.5465394723212 | exstk = -24.9397629204748 | ecoaxstk = 0 | edh = 4.94208549580031 | epot = -206.936859043591 | etot = -165.414359759565
+495000  ekin = 21.8224248858875 |  erot = 22.3299324410192 | edyn = 44.1523573269067 | ebond = 6.58956459154656 | eexcv = 0 | estk = -139.46026830953 | ehbond = -53.7587732288789 | exstk = -25.5995227272022 | ecoaxstk = 0 | edh = 4.85245146722161 | epot = -207.376548206843 | etot = -163.224190879936
+495100  ekin = 22.8883091792536 |  erot = 21.7334694548269 | edyn = 44.6217786340805 | ebond = 7.7042458247801 | eexcv = 0 | estk = -138.173589110831 | ehbond = -59.7529628490318 | exstk = -24.0358782546922 | ecoaxstk = 0 | edh = 4.90547645540815 | epot = -209.352707934367 | etot = -164.730929300286
+495200  ekin = 21.9064766979166 |  erot = 24.5033130236917 | edyn = 46.4097897216082 | ebond = 8.07501059796546 | eexcv = 0 | estk = -140.61855579278 | ehbond = -53.6452789743798 | exstk = -24.5106729175613 | ecoaxstk = 0 | edh = 4.95651853181269 | epot = -205.742978554943 | etot = -159.333188833334
+495300  ekin = 22.3564203406676 |  erot = 22.9230641755731 | edyn = 45.2794845162407 | ebond = 6.58789258477656 | eexcv = 0 | estk = -137.809077262795 | ehbond = -53.6938152375715 | exstk = -25.4896613589519 | ecoaxstk = 0 | edh = 4.89283842647382 | epot = -205.511822848068 | etot = -160.232338331827
+495400  ekin = 26.4709788591851 |  erot = 21.8659931646085 | edyn = 48.3369720237936 | ebond = 5.39999019795609 | eexcv = 0 | estk = -137.907647192539 | ehbond = -55.611274468875 | exstk = -25.5833662559903 | ecoaxstk = 0 | edh = 4.8237325557565 | epot = -208.878565163692 | etot = -160.541593139898
+495500  ekin = 24.6327120441906 |  erot = 22.7728441617413 | edyn = 47.4055562059318 | ebond = 6.16963986875461 | eexcv = 0 | estk = -138.182496710161 | ehbond = -55.7368768242161 | exstk = -23.2928514399707 | ecoaxstk = 0 | edh = 4.85172783581485 | epot = -206.190857269779 | etot = -158.785301063847
+495600  ekin = 23.4203217958843 |  erot = 20.5812182198048 | edyn = 44.0015400156891 | ebond = 5.95404625451482 | eexcv = 0 | estk = -139.153086440826 | ehbond = -56.8698599141873 | exstk = -22.7137400702169 | ecoaxstk = 0 | edh = 4.94596023870523 | epot = -207.83667993201 | etot = -163.835139916321
+495700  ekin = 22.3176601067197 |  erot = 19.5964974535025 | edyn = 41.9141575602222 | ebond = 6.69310384261304 | eexcv = 0 | estk = -136.832080726406 | ehbond = -55.3306130976175 | exstk = -23.5735951096272 | ecoaxstk = 0 | edh = 4.98370050567849 | epot = -204.059484585359 | etot = -162.145327025137
+495800  ekin = 22.1853730935438 |  erot = 18.6024716955962 | edyn = 40.7878447891399 | ebond = 6.18928662474452 | eexcv = 0 | estk = -140.511910899643 | ehbond = -53.261586364272 | exstk = -24.6683400742751 | ecoaxstk = 0 | edh = 4.9507430000955 | epot = -207.30180771335 | etot = -166.51396292421
+495900  ekin = 22.1817972106761 |  erot = 20.3915766181234 | edyn = 42.5733738287995 | ebond = 5.83679647666982 | eexcv = 0 | estk = -139.457248138115 | ehbond = -58.1493853593818 | exstk = -23.5650362604268 | ecoaxstk = 0 | edh = 4.91846339392629 | epot = -210.416409887328 | etot = -167.843036058528
+496000  ekin = 19.537459380204 |  erot = 21.0840329762886 | edyn = 40.6214923564926 | ebond = 7.19267136641369 | eexcv = 0 | estk = -134.687879454044 | ehbond = -55.7832820773904 | exstk = -24.9994267017548 | ecoaxstk = 0 | edh = 4.80136875248384 | epot = -203.476548114292 | etot = -162.855055757799
+496100  ekin = 24.2931215495911 |  erot = 22.4809863869564 | edyn = 46.7741079365475 | ebond = 7.63349481718318 | eexcv = 0 | estk = -139.266578267898 | ehbond = -53.9997298717369 | exstk = -24.794309788275 | ecoaxstk = 0 | edh = 4.86931017740385 | epot = -205.557812933323 | etot = -158.783704996776
+496200  ekin = 22.8489185473211 |  erot = 22.51018402968 | edyn = 45.3591025770011 | ebond = 6.22546257539143 | eexcv = 0 | estk = -134.31277646686 | ehbond = -57.9833606215888 | exstk = -24.0527660241524 | ecoaxstk = 0 | edh = 4.79202675055333 | epot = -205.331413786657 | etot = -159.972311209656
+496300  ekin = 21.6932266608235 |  erot = 20.077901988048 | edyn = 41.7711286488715 | ebond = 6.9366170009786 | eexcv = 0 | estk = -134.570227372311 | ehbond = -52.3756447725884 | exstk = -25.55433053925 | ecoaxstk = 0 | edh = 4.80113556080542 | epot = -200.762450122365 | etot = -158.991321473494
+496400  ekin = 24.2295952248333 |  erot = 22.1369656983514 | edyn = 46.3665609231846 | ebond = 6.9571199583146 | eexcv = 0 | estk = -135.376630884146 | ehbond = -56.0035270341068 | exstk = -24.0048552851651 | ecoaxstk = 0 | edh = 4.78512493736963 | epot = -203.642768307734 | etot = -157.276207384549
+496500  ekin = 22.6018037540765 |  erot = 26.2545042174169 | edyn = 48.8563079714933 | ebond = 6.12838326899327 | eexcv = 0 | estk = -138.986344524907 | ehbond = -56.839305258679 | exstk = -23.9508587083162 | ecoaxstk = 0 | edh = 4.84928757084956 | epot = -208.79883765206 | etot = -159.942529680566
+496600  ekin = 21.9125025075274 |  erot = 20.7582765234661 | edyn = 42.6707790309934 | ebond = 6.45989012689955 | eexcv = 0 | estk = -137.741705333397 | ehbond = -52.4319454297576 | exstk = -25.5561897557165 | ecoaxstk = 0 | edh = 4.91738008326172 | epot = -204.35257030871 | etot = -161.681791277717
+496700  ekin = 19.1463773158168 |  erot = 21.7971368905439 | edyn = 40.9435142063608 | ebond = 7.35881129851201 | eexcv = 0 | estk = -136.509407856141 | ehbond = -57.3890769027216 | exstk = -25.9781213480611 | ecoaxstk = 0 | edh = 4.85585451971042 | epot = -207.661940288701 | etot = -166.71842608234
+496800  ekin = 21.3685158137199 |  erot = 20.5398165231384 | edyn = 41.9083323368583 | ebond = 8.13974109771686 | eexcv = 0.0456177587401225 | estk = -138.625920965556 | ehbond = -56.1737941974283 | exstk = -25.7799748777792 | ecoaxstk = 0 | edh = 4.86793223940179 | epot = -207.526398944905 | etot = -165.618066608046
+496900  ekin = 22.6860962868869 |  erot = 21.2615172405276 | edyn = 43.9476135274146 | ebond = 7.97525121923877 | eexcv = 0 | estk = -136.18719140141 | ehbond = -58.0350264488134 | exstk = -23.3168501040956 | ecoaxstk = 0 | edh = 4.85154046492033 | epot = -204.71227627016 | etot = -160.764662742746
+497000  ekin = 22.5129996683174 |  erot = 23.461760650759 | edyn = 45.9747603190764 | ebond = 7.05312021437772 | eexcv = 0 | estk = -139.125588208531 | ehbond = -56.5885762399627 | exstk = -24.0153729423647 | ecoaxstk = 0 | edh = 4.82902021060661 | epot = -207.847396965874 | etot = -161.872636646798
+497100  ekin = 20.0826477591221 |  erot = 20.0218620028236 | edyn = 40.1045097619457 | ebond = 6.96208673551783 | eexcv = 0 | estk = -136.870344238113 | ehbond = -57.647109128552 | exstk = -25.3127602484235 | ecoaxstk = 0 | edh = 4.79751535708007 | epot = -208.070611522491 | etot = -167.966101760545
+497200  ekin = 21.4836873824742 |  erot = 21.5420817884771 | edyn = 43.0257691709513 | ebond = 6.12977218522573 | eexcv = 0 | estk = -138.158683519088 | ehbond = -54.1131619594112 | exstk = -25.0737902258637 | ecoaxstk = 0 | edh = 4.81110435352807 | epot = -206.404759165609 | etot = -163.378989994658
+497300  ekin = 23.1427743595052 |  erot = 22.4354968612558 | edyn = 45.578271220761 | ebond = 7.16378568430948 | eexcv = 0 | estk = -139.586144719874 | ehbond = -54.9769951546258 | exstk = -24.7955777171295 | ecoaxstk = 0 | edh = 4.82329215632277 | epot = -207.371639750997 | etot = -161.793368530236
+497400  ekin = 22.8795588159662 |  erot = 23.3233819173487 | edyn = 46.2029407333148 | ebond = 6.36391145093493 | eexcv = 0 | estk = -139.54208534269 | ehbond = -53.1393804541818 | exstk = -25.6719663100666 | ecoaxstk = 0 | edh = 4.84183121196354 | epot = -207.14768944404 | etot = -160.944748710725
+497500  ekin = 22.2328532010466 |  erot = 21.6328558082683 | edyn = 43.8657090093149 | ebond = 6.56147559454902 | eexcv = 0 | estk = -140.271325454237 | ehbond = -57.1024241476424 | exstk = -24.1737812587252 | ecoaxstk = 0 | edh = 4.97214499976906 | epot = -210.013910266287 | etot = -166.148201256972
+497600  ekin = 21.7557806428976 |  erot = 23.9355998691109 | edyn = 45.6913805120085 | ebond = 6.69733102078156 | eexcv = 0 | estk = -137.778159363588 | ehbond = -59.9981612012723 | exstk = -23.2940281768554 | ecoaxstk = 0 | edh = 4.88739308461612 | epot = -209.485624636318 | etot = -163.794244124309
+497700  ekin = 24.5731932131648 |  erot = 21.4657323927796 | edyn = 46.0389256059444 | ebond = 6.10235979135985 | eexcv = 0 | estk = -134.504354736337 | ehbond = -55.9819845324828 | exstk = -24.2042036094762 | ecoaxstk = 0 | edh = 5.03971206125487 | epot = -203.548471025681 | etot = -157.509545419737
+497800  ekin = 21.7492910280233 |  erot = 23.503900005924 | edyn = 45.2531910339473 | ebond = 6.05659688011771 | eexcv = 0.0117982104839101 | estk = -136.869898500381 | ehbond = -55.0787610023755 | exstk = -23.3430931665962 | ecoaxstk = 0 | edh = 5.03949371401417 | epot = -204.183863864737 | etot = -158.93067283079
+497900  ekin = 22.831106162154 |  erot = 21.0624178991511 | edyn = 43.8935240613051 | ebond = 7.28640481241071 | eexcv = 0 | estk = -139.850490038028 | ehbond = -53.6047756284788 | exstk = -24.7223477398642 | ecoaxstk = 0 | edh = 5.0002183825844 | epot = -205.890990211376 | etot = -161.997466150071
+498000  ekin = 22.6586812677988 |  erot = 21.0436278105124 | edyn = 43.7023090783113 | ebond = 7.15063535169962 | eexcv = 0 | estk = -133.210100519219 | ehbond = -53.9051205143898 | exstk = -23.2166342985315 | ecoaxstk = 0 | edh = 4.95178198617063 | epot = -198.229437994271 | etot = -154.527128915959
+498100  ekin = 24.3373113309771 |  erot = 22.9642871618539 | edyn = 47.301598492831 | ebond = 6.7990917489417 | eexcv = 0 | estk = -134.887782168376 | ehbond = -55.4622084241509 | exstk = -23.7968596169665 | ecoaxstk = 0 | edh = 4.97290659495342 | epot = -202.374851865598 | etot = -155.073253372767
+498200  ekin = 21.5645013662736 |  erot = 20.9192480889644 | edyn = 42.483749455238 | ebond = 6.11237163694356 | eexcv = 0 | estk = -136.992268111216 | ehbond = -55.3814957538402 | exstk = -22.6711983081955 | ecoaxstk = 0 | edh = 5.08349643989029 | epot = -203.849094096418 | etot = -161.36534464118
+498300  ekin = 22.6590776250497 |  erot = 23.1350967840013 | edyn = 45.794174409051 | ebond = 7.44672260862878 | eexcv = 0 | estk = -136.267896550634 | ehbond = -60.1127059765604 | exstk = -24.7948691916175 | ecoaxstk = 0 | edh = 5.04593942605628 | epot = -208.682809684127 | etot = -162.888635275076
+498400  ekin = 22.0129311696289 |  erot = 21.7028426930497 | edyn = 43.7157738626786 | ebond = 7.27828477451297 | eexcv = 0 | estk = -136.395271712386 | ehbond = -51.8764037895086 | exstk = -26.6981975528439 | ecoaxstk = 0 | edh = 4.99305627480519 | epot = -202.69853200542 | etot = -158.982758142742
+498500  ekin = 23.3168783190669 |  erot = 21.3403015256537 | edyn = 44.6571798447206 | ebond = 7.61612893260586 | eexcv = 0 | estk = -136.258961559909 | ehbond = -55.4525479324672 | exstk = -23.0919878697173 | ecoaxstk = 0 | edh = 4.99157603795475 | epot = -202.195792391533 | etot = -157.538612546812
+498600  ekin = 23.1270162460387 |  erot = 21.6375308736476 | edyn = 44.7645471196862 | ebond = 6.77892239637054 | eexcv = 0 | estk = -134.417126084435 | ehbond = -54.4739477123271 | exstk = -25.2793923168623 | ecoaxstk = 0 | edh = 4.85140043803931 | epot = -202.540143279215 | etot = -157.775596159529
+498700  ekin = 24.0613264169678 |  erot = 23.239814171811 | edyn = 47.3011405887787 | ebond = 5.88461609922503 | eexcv = 0 | estk = -136.800086531977 | ehbond = -54.8628516158404 | exstk = -25.0558485244761 | ecoaxstk = 0 | edh = 4.86621740275221 | epot = -205.967953170316 | etot = -158.666812581537
+498800  ekin = 25.5804846521574 |  erot = 23.758906310573 | edyn = 49.3393909627305 | ebond = 7.59436504930098 | eexcv = 0 | estk = -136.898853060909 | ehbond = -56.2989602599271 | exstk = -24.0841984027135 | ecoaxstk = 0 | edh = 4.96237030885492 | epot = -204.725276365394 | etot = -155.385885402663
+498900  ekin = 21.8986296594437 |  erot = 22.7478117696158 | edyn = 44.6464414290595 | ebond = 7.17075988266442 | eexcv = 0 | estk = -135.432577603024 | ehbond = -54.2230484304972 | exstk = -24.8180931076734 | ecoaxstk = 0 | edh = 4.91128326584928 | epot = -202.39167599268 | etot = -157.745234563621
+499000  ekin = 22.8525789729064 |  erot = 20.802568259036 | edyn = 43.6551472319424 | ebond = 7.00792717793876 | eexcv = 0 | estk = -136.950103428483 | ehbond = -57.434510772919 | exstk = -24.4791942208791 | ecoaxstk = 0 | edh = 4.96595238882312 | epot = -206.88992885552 | etot = -163.234781623577
+499100  ekin = 22.3407010823932 |  erot = 21.2488711968734 | edyn = 43.5895722792666 | ebond = 7.18526471537842 | eexcv = 0 | estk = -137.86604795982 | ehbond = -57.593826451761 | exstk = -26.9241668180234 | ecoaxstk = 0 | edh = 4.92095358830134 | epot = -210.277822925925 | etot = -166.688250646658
+499200  ekin = 20.9121567454091 |  erot = 20.9788271797657 | edyn = 41.8909839251748 | ebond = 7.05576939262797 | eexcv = 0.220689436377817 | estk = -135.340742161805 | ehbond = -55.9342666278566 | exstk = -26.2163410713988 | ecoaxstk = 0 | edh = 4.90100089063333 | epot = -205.313890141421 | etot = -163.422906216246
+499300  ekin = 22.8642019648897 |  erot = 21.8484814488209 | edyn = 44.7126834137106 | ebond = 5.7154166960283 | eexcv = 0 | estk = -137.083271427286 | ehbond = -55.0050311661346 | exstk = -25.1479900565433 | ecoaxstk = 0 | edh = 4.8091782040197 | epot = -206.711697749915 | etot = -161.999014336205
+499400  ekin = 21.260180971811 |  erot = 22.2479014221604 | edyn = 43.5080823939714 | ebond = 6.34264986195342 | eexcv = 0 | estk = -133.57055318831 | ehbond = -55.1706512569831 | exstk = -25.5821179321668 | ecoaxstk = 0 | edh = 4.68887951653346 | epot = -203.291792998973 | etot = -159.783710605002
+499500  ekin = 25.6243199728753 |  erot = 23.017304127503 | edyn = 48.6416241003783 | ebond = 7.68780728944647 | eexcv = 0 | estk = -135.62852421076 | ehbond = -57.3774158795642 | exstk = -25.255138133299 | ecoaxstk = 0 | edh = 4.7501361486064 | epot = -205.82313478557 | etot = -157.181510685192
+499600  ekin = 21.6793222426607 |  erot = 22.7249436138038 | edyn = 44.4042658564645 | ebond = 6.78275442033091 | eexcv = 0 | estk = -133.586438722922 | ehbond = -56.4018315299506 | exstk = -25.7067610027561 | ecoaxstk = 0 | edh = 4.77051648292874 | epot = -204.141760352369 | etot = -159.737494495905
+499700  ekin = 20.8392048010449 |  erot = 20.1735114738164 | edyn = 41.0127162748613 | ebond = 7.02399558800706 | eexcv = 0 | estk = -136.463508014687 | ehbond = -58.5525643994695 | exstk = -24.0006067631195 | ecoaxstk = 0 | edh = 4.78473883341574 | epot = -207.207944755854 | etot = -166.195228480992
+499800  ekin = 22.5352091379732 |  erot = 21.7560995263996 | edyn = 44.2913086643729 | ebond = 6.95160670167326 | eexcv = 0 | estk = -137.539329616197 | ehbond = -58.0181879691101 | exstk = -25.4644286069667 | ecoaxstk = 0 | edh = 4.71811003857813 | epot = -209.352229452022 | etot = -165.06092078765
+499900  ekin = 20.3214558565077 |  erot = 19.4382991986742 | edyn = 39.7597550551819 | ebond = 7.75860820333343 | eexcv = 0 | estk = -135.55069704188 | ehbond = -58.0756233285969 | exstk = -26.2088174551266 | ecoaxstk = 0 | edh = 4.76446978055334 | epot = -207.312059841717 | etot = -167.552304786535
+500000  ekin = 19.3427423572182 |  erot = 21.2776706891291 | edyn = 40.6204130463473 | ebond = 7.6926604712126 | eexcv = 0 | estk = -135.37980651947 | ehbond = -53.6001759933029 | exstk = -26.1793466808791 | ecoaxstk = 0 | edh = 4.74113977792373 | epot = -202.725528944515 | etot = -162.105115898168
+    500000   0.087722188   -1.4217445      0.051977436   -1.2390729     -1.3000947e-06  1000000      
+Loop time of 37.0294 on 8 procs for 500000 steps with 148 atoms
+
+Performance: 5833209.541 tau/day, 13502.800 timesteps/s, 1.998 Matom-step/s
+99.9% CPU use with 8 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 1.331      | 11.925     | 24.454     | 229.9 | 32.20
+Bond    | 0.050626   | 0.31864    | 0.63439    |  35.7 |  0.86
+Neigh   | 0.010032   | 0.010055   | 0.010089   |   0.0 |  0.03
+Comm    | 5.533      | 17.637     | 28.122     | 178.9 | 47.63
+Output  | 0.051094   | 0.058717   | 0.064295   |   1.9 |  0.16
+Modify  | 3.6667     | 4.7516     | 6.0352     |  38.9 | 12.83
+Other   |            | 2.328      |            |       |  6.29
+
+Nlocal:           18.5 ave          40 max           1 min
+Histogram: 4 0 0 0 0 0 0 2 0 2
+Nghost:          129.5 ave         147 max         108 min
+Histogram: 2 0 2 0 0 0 0 0 0 4
+Neighs:        560.875 ave        1609 max          33 min
+Histogram: 4 0 0 0 1 2 0 0 0 1
+
+Total # of neighbors = 4487
+Ave neighs/atom = 30.317568
+Ave special neighs/atom = 6
+Neighbor list builds = 500
+Dangerous builds = 0
+
+#write_data last_config.${number}.* nocoeff
+#write_restart last_config.${number}.*
+Total wall time: 0:00:37
diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA3/unique_bp/in.dsring2 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA3/unique_bp/in.dsring2
index b9bf158b188..4c3811a5825 100644
--- a/examples/PACKAGES/cgdna/examples/real_units/oxDNA3/unique_bp/in.dsring2
+++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA3/unique_bp/in.dsring2
@@ -1,9 +1,9 @@
-variable number equal 6
-variable ofreq  equal 1000
-variable efreq  equal 100
+variable number	equal 6
+variable ofreq	equal 1000
+variable efreq	equal 100
 variable T      equal 300.0
 variable rhos   equal 0.2
-variable nsteps equal 50000
+variable nsteps equal 500000
 
 units real
 
@@ -83,9 +83,9 @@ variable edh equal c_edh
 
 fix 5 all print ${efreq} "$(step)  ekin = ${ekin} |  erot = ${erot} | edyn = ${edyn} | ebond = ${ebond} | eexcv = ${eexcv} | estk = ${estk} | ehbond = ${ehbond} | exstk = ${exstk} | ecoaxstk = ${ecoaxstk} | edh = ${edh} | epot = ${epot} | etot = ${etot}" screen yes
 
-# dump out all custom ${ofreq} out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz
-# dump_modify out sort id
-# dump_modify out format line "%d %d %d  %22.15le %22.15le %22.15le  %d %d %d  %22.15le %22.15le %22.15le  %22.15le %22.15le %22.15le %22.15le  %22.15le %22.15le %22.15le"
+dump out all custom ${ofreq} out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz
+dump_modify out sort id
+dump_modify out format line "%d %d %d  %22.15le %22.15le %22.15le  %d %d %d  %22.15le %22.15le %22.15le  %22.15le %22.15le %22.15le %22.15le  %22.15le %22.15le %22.15le"
 
 run ${nsteps}
 
diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA3/unique_bp/log.27Aug2026.dsring2.g++.1 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA3/unique_bp/log.27Aug2026.dsring2.g++.1
deleted file mode 100644
index 1573cb3d15f..00000000000
--- a/examples/PACKAGES/cgdna/examples/real_units/oxDNA3/unique_bp/log.27Aug2026.dsring2.g++.1
+++ /dev/null
@@ -1,715 +0,0 @@
-LAMMPS (4 Jul 2026 - Development - patch_4Jul2026-1067-g777d22319c-modified)
-  using 1 OpenMP thread(s) per MPI task
-variable number equal 6
-variable ofreq  equal 1000
-variable efreq  equal 100
-variable T      equal 300.0
-variable rhos   equal 0.2
-variable nsteps equal 50000
-
-units real
-
-dimension 3
-
-newton on
-
-boundary  p p p
-
-atom_style hybrid bond ellipsoid oxdna
-WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:134)
-atom_modify sort 0 8.518
-
-# Pair interactions require lists of neighbours to be calculated
-neighbor 17.036 bin
-neigh_modify every 1 delay 0 check yes
-
-fix Basepairs all property/atom i_idc ghost yes
-read_data data.dsring2 fix Basepairs NULL Basepairs
-Reading data file ...
-  orthogonal box = (0 0 0) to (851 851 851)
-  1 by 1 by 1 MPI processor grid
-  reading atoms ...
-  148 atoms
-  reading velocities ...
-  148 velocities
-  scanning bonds ...
-  1 = max bonds/atom
-  148 ellipsoids
-  orthogonal box = (0 0 0) to (851 851 851)
-  1 by 1 by 1 MPI processor grid
-  reading bonds ...
-  148 bonds
-Finding 1-2 1-3 1-4 neighbors ...
-  special bond factors lj:    0        0        0       
-  special bond factors coul:  0        0        0       
-     2 = max # of 1-2 neighbors
-     2 = max # of 1-3 neighbors
-     4 = max # of 1-4 neighbors
-     6 = max # of special neighbors
-  special bonds CPU = 0.000 seconds
-  read_data CPU = 0.005 seconds
-
-set atom * mass 315.75
-Setting atom values ...
-  148 settings made for mass
-
-group all type 1 4
-148 atoms in group all
-
-# oxDNA3 bond interactions - FENE backbone
-bond_style hybrid oxdna3/fene
-bond_coeff * oxdna3/fene oxdna3_real.cgdna
-Reading oxdna3 potential (fene) file oxdna3_real.cgdna with DATE: 2026-03-26
-special_bonds lj 0 1 1
-Finding 1-2 1-3 1-4 neighbors ...
-  special bond factors lj:    0        1        1       
-  special bond factors coul:  0        0        0       
-     2 = max # of 1-2 neighbors
-     2 = max # of 1-3 neighbors
-     4 = max # of 1-4 neighbors
-     6 = max # of special neighbors
-  special bonds CPU = 0.000 seconds
-
-# oxDNA3 pair interactions
-pair_style hybrid/overlay oxdna3/excv oxdna3/stk oxdna3/hbond oxdna3/xstk oxdna3/coaxstk oxdna3/dh
-pair_coeff * * oxdna3/excv     oxdna3_real.cgdna
-Reading oxdna3 potential (excv) file oxdna3_real.cgdna with DATE: 2026-03-26
-pair_coeff * * oxdna3/stk      ${T} oxdna3_real.cgdna
-pair_coeff * * oxdna3/stk      300 oxdna3_real.cgdna
-Reading oxdna3 potential (stk) file oxdna3_real.cgdna with DATE: 2026-03-26
-pair_coeff * * oxdna3/hbond    oxdna3_real.cgdna
-Reading oxdna3 potential (hbond) file oxdna3_real.cgdna with DATE: 2026-03-26
-pair_coeff 1 4 oxdna3/hbond    oxdna3_real.cgdna
-Reading oxdna3 potential (hbond) file oxdna3_real.cgdna with DATE: 2026-03-26
-pair_coeff 2 3 oxdna3/hbond    oxdna3_real.cgdna
-Reading oxdna3 potential (hbond) file oxdna3_real.cgdna with DATE: 2026-03-26
-pair_coeff * * oxdna3/xstk     oxdna3_real.cgdna
-Reading oxdna3 potential (xstk) file oxdna3_real.cgdna with DATE: 2026-03-26
-pair_coeff * * oxdna3/coaxstk  oxdna3_real.cgdna
-Reading oxdna potential (coaxstk) file oxdna3_real.cgdna with DATE: 2026-03-26
-pair_coeff * * oxdna3/dh       ${T} ${rhos} oxdna3_real.cgdna
-pair_coeff * * oxdna3/dh       300 ${rhos} oxdna3_real.cgdna
-pair_coeff * * oxdna3/dh       300 0.2 oxdna3_real.cgdna
-Reading oxdna potential (dh) file oxdna3_real.cgdna with DATE: 2026-03-26
-
-# NVE ensemble
-fix 1 all nve/asphere
-fix 2 all langevin ${T} ${T} 4263.83 457145 angmom 10
-fix 2 all langevin 300 ${T} 4263.83 457145 angmom 10
-fix 2 all langevin 300 300 4263.83 457145 angmom 10
-
-timestep 8.527660860351011
-
-#comm_style tiled
-fix 3 all balance 1000 1.03 shift xyz 10 1.03
-comm_modify cutoff 32.4
-
-compute quat all property/atom quatw quati quatj quatk
-
-compute erot all erotate/asphere
-compute ekin all ke
-compute epot all pe
-
-compute ebond all bond
-compute eexcv all pair oxdna3/excv
-compute estk  all pair oxdna3/stk
-compute ehbond all pair oxdna3/hbond
-compute exstk all pair oxdna3/xstk
-compute ecoaxstk all pair oxdna3/coaxstk
-compute edh all pair oxdna3/dh
-
-variable erot equal c_erot
-variable ekin equal c_ekin
-variable edyn equal c_erot+c_ekin
-variable epot equal c_epot
-variable etot equal c_erot+c_ekin+c_epot
-
-variable ebond equal c_ebond[1]
-variable eexcv equal c_eexcv
-variable estk equal c_estk
-variable ehbond equal c_ehbond
-variable exstk equal c_exstk
-variable ecoaxstk equal c_ecoaxstk
-variable edh equal c_edh
-
-fix 5 all print ${efreq} "$(step)  ekin = ${ekin} |  erot = ${erot} | edyn = ${edyn} | ebond = ${ebond} | eexcv = ${eexcv} | estk = ${estk} | ehbond = ${ehbond} | exstk = ${exstk} | ecoaxstk = ${ecoaxstk} | edh = ${edh} | epot = ${epot} | etot = ${etot}" screen yes
-fix 5 all print 100 "$(step)  ekin = ${ekin} |  erot = ${erot} | edyn = ${edyn} | ebond = ${ebond} | eexcv = ${eexcv} | estk = ${estk} | ehbond = ${ehbond} | exstk = ${exstk} | ecoaxstk = ${ecoaxstk} | edh = ${edh} | epot = ${epot} | etot = ${etot}" screen yes
-
-# dump out all custom ${ofreq} out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz
-# dump_modify out sort id
-# dump_modify out format line "%d %d %d  %22.15le %22.15le %22.15le  %d %d %d  %22.15le %22.15le %22.15le  %22.15le %22.15le %22.15le %22.15le  %22.15le %22.15le %22.15le"
-
-run ${nsteps}
-run 50000
-Parsing unique base pairing
-Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule
-Neighbor list info ...
-  update: every = 1 steps, delay = 0 steps, check = yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 48.032697
-  ghost atom cutoff = 48.032697
-  binsize = 24.016348, bins = 36 36 36
-  5 neighbor lists, perpetual/occasional/extra = 5 0 0
-  (1) pair oxdna3/excv, perpetual
-      attributes: half, newton on
-      pair build: half/bin/newton
-      stencil: half/bin/3d
-      bin: standard
-  (2) pair oxdna3/hbond, perpetual, copy from (1)
-      attributes: half, newton on
-      pair build: copy
-      stencil: none
-      bin: none
-  (3) pair oxdna3/xstk, perpetual, copy from (1)
-      attributes: half, newton on
-      pair build: copy
-      stencil: none
-      bin: none
-  (4) pair oxdna3/coaxstk, perpetual, copy from (1)
-      attributes: half, newton on
-      pair build: copy
-      stencil: none
-      bin: none
-  (5) pair oxdna3/dh, perpetual, copy from (1)
-      attributes: half, newton on
-      pair build: copy
-      stencil: none
-      bin: none
-WARNING: Communication cutoff adjusted to 48.03269686950012 (src/comm.cpp:703)
-0  ekin = 117.710013213207 |  erot = 127.571676566791 | edyn = 245.281689779998 | ebond = 97.0655034280061 | eexcv = 0 | estk = -844.778703807488 | ehbond = 0 | exstk = -112.289495929798 | ecoaxstk = 0 | edh = 29.4035903453317 | epot = -830.599105963949 | etot = -585.317416183951
-Per MPI rank memory allocation (min/avg/max) = 9.194 | 9.194 | 9.194 Mbytes
-   Step          Temp          E_pair         E_mol          TotEng         Press          Volume    
-         0   268.63449     -927.66461      97.065503     -712.88909      0.011430646    6.1629505e+08
-100  ekin = 123.704532878573 |  erot = 124.844960352004 | edyn = 248.549493230577 | ebond = 46.8166725338449 | eexcv = 0 | estk = -810.242475139659 | ehbond = -0.837919012054117 | exstk = -129.748533372552 | ecoaxstk = 0 | edh = 29.8027058272238 | epot = -864.209549163197 | etot = -615.66005593262
-200  ekin = 127.997182887049 |  erot = 137.712479201729 | edyn = 265.709662088778 | ebond = 38.8880613967284 | eexcv = 0 | estk = -818.76549666352 | ehbond = -2.71355043521527 | exstk = -112.867886255899 | ecoaxstk = 0 | edh = 31.5463677074838 | epot = -863.912504250422 | etot = -598.202842161644
-300  ekin = 126.206244196319 |  erot = 123.402961945525 | edyn = 249.609206141844 | ebond = 41.5422187883106 | eexcv = 0 | estk = -809.679507197751 | ehbond = -6.6108339221552 | exstk = -112.400197174685 | ecoaxstk = 0 | edh = 32.357851690138 | epot = -854.790467816144 | etot = -605.1812616743
-400  ekin = 129.100353303175 |  erot = 121.961943409647 | edyn = 251.062296712822 | ebond = 42.1734700135218 | eexcv = 0 | estk = -822.468933968847 | ehbond = -9.96779548518895 | exstk = -117.730895729946 | ecoaxstk = 0 | edh = 32.780658632604 | epot = -875.213496537856 | etot = -624.151199825034
-500  ekin = 128.441703143824 |  erot = 137.518535853301 | edyn = 265.960238997125 | ebond = 40.1709828220813 | eexcv = 0 | estk = -827.393875829243 | ehbond = -13.5041197896423 | exstk = -116.64206188949 | ecoaxstk = 0 | edh = 32.44129574918 | epot = -884.927778937114 | etot = -618.967539939989
-600  ekin = 144.913077513309 |  erot = 149.633539522028 | edyn = 294.546617035337 | ebond = 47.4078161762031 | eexcv = 0.100753078730669 | estk = -828.917024337876 | ehbond = -19.9092327316326 | exstk = -110.836223914147 | ecoaxstk = 0 | edh = 32.3729794484327 | epot = -879.78093228029 | etot = -585.234315244953
-700  ekin = 141.114938406523 |  erot = 125.151178772183 | edyn = 266.266117178706 | ebond = 41.2011646774993 | eexcv = 0 | estk = -834.19336097952 | ehbond = -23.202612301003 | exstk = -120.146819700038 | ecoaxstk = 0 | edh = 32.694519636203 | epot = -903.647108666859 | etot = -637.380991488153
-800  ekin = 125.698822677994 |  erot = 129.649105643985 | edyn = 255.347928321979 | ebond = 47.9178390410879 | eexcv = 0.0419874942097219 | estk = -846.763115769304 | ehbond = -23.2908495554532 | exstk = -116.974150756701 | ecoaxstk = 0 | edh = 33.2834936574148 | epot = -905.784795888746 | etot = -650.436867566766
-900  ekin = 130.098601060511 |  erot = 154.438390907995 | edyn = 284.536991968505 | ebond = 46.3166284075737 | eexcv = 0 | estk = -861.305470006724 | ehbond = -39.6780787866572 | exstk = -115.185825226186 | ecoaxstk = 0 | edh = 34.0326634816557 | epot = -935.820082130338 | etot = -651.283090161833
-1000  ekin = 138.095243861207 |  erot = 145.70058137909 | edyn = 283.795825240297 | ebond = 41.3298198328002 | eexcv = 0 | estk = -864.142023568881 | ehbond = -51.7877747247806 | exstk = -114.557618168311 | ecoaxstk = 0 | edh = 34.5074458489859 | epot = -954.650150780187 | etot = -670.85432553989
-1100  ekin = 137.224872224317 |  erot = 129.067875585122 | edyn = 266.292747809439 | ebond = 32.5157531110635 | eexcv = 0 | estk = -848.432464747846 | ehbond = -62.700332716279 | exstk = -109.37465681789 | ecoaxstk = 0 | edh = 35.0028530452935 | epot = -952.988848125658 | etot = -686.696100316219
-1200  ekin = 143.512208758529 |  erot = 132.309662199311 | edyn = 275.82187095784 | ebond = 41.6561270276673 | eexcv = 0 | estk = -835.951810241788 | ehbond = -69.9930465647992 | exstk = -101.418594482171 | ecoaxstk = 0 | edh = 34.4639817259041 | epot = -931.243342535187 | etot = -655.421471577347
-1300  ekin = 138.132889421864 |  erot = 139.265495588591 | edyn = 277.398385010455 | ebond = 35.0207649128252 | eexcv = 0 | estk = -823.963967338461 | ehbond = -79.6751946436099 | exstk = -109.762758913932 | ecoaxstk = 0 | edh = 33.5232698017022 | epot = -944.857886181475 | etot = -667.45950117102
-1400  ekin = 145.788276437915 |  erot = 132.727486162684 | edyn = 278.515762600599 | ebond = 46.19144880519 | eexcv = 0 | estk = -834.335464607759 | ehbond = -95.8556817552256 | exstk = -120.924205815457 | ecoaxstk = 0 | edh = 32.8573656562445 | epot = -972.066537717006 | etot = -693.550775116408
-1500  ekin = 134.19125554124 |  erot = 140.774116388454 | edyn = 274.965371929694 | ebond = 42.0103856104682 | eexcv = 1.0291811227758 | estk = -818.270543438799 | ehbond = -110.612980610313 | exstk = -110.903439844068 | ecoaxstk = 0 | edh = 32.6413705935183 | epot = -964.106026566418 | etot = -689.140654636724
-1600  ekin = 134.896722068572 |  erot = 140.105858006646 | edyn = 275.002580075218 | ebond = 36.8904114755781 | eexcv = 0 | estk = -833.151537275151 | ehbond = -109.557382193196 | exstk = -112.781103034994 | ecoaxstk = 0 | edh = 32.8071463010068 | epot = -985.792464726755 | etot = -710.789884651537
-1700  ekin = 127.45830867423 |  erot = 146.60426404202 | edyn = 274.06257271625 | ebond = 57.5189930668379 | eexcv = 0 | estk = -847.367975405572 | ehbond = -118.345595817971 | exstk = -103.588498096323 | ecoaxstk = 0 | edh = 33.7463297370692 | epot = -978.036746515959 | etot = -703.974173799709
-1800  ekin = 136.174752834545 |  erot = 144.197682698915 | edyn = 280.37243553346 | ebond = 38.9451692220507 | eexcv = 0 | estk = -842.931909355396 | ehbond = -125.872310809502 | exstk = -114.679874795998 | ecoaxstk = 0 | edh = 33.561818785932 | epot = -1010.97710695291 | etot = -730.604671419454
-1900  ekin = 147.298112483301 |  erot = 132.666218595533 | edyn = 279.964331078835 | ebond = 46.7770419050967 | eexcv = 0 | estk = -840.965839596732 | ehbond = -147.123554433783 | exstk = -118.668947963582 | ecoaxstk = 0 | edh = 33.6947754652292 | epot = -1026.28652462377 | etot = -746.322193544937
-2000  ekin = 141.348374427355 |  erot = 119.202954351026 | edyn = 260.551328778381 | ebond = 43.0720049887484 | eexcv = 0.02916273008005 | estk = -840.710877703891 | ehbond = -144.646122554043 | exstk = -131.563437557366 | ecoaxstk = 0 | edh = 33.9706886342372 | epot = -1039.84858146223 | etot = -779.297252683853
-2100  ekin = 145.04827431517 |  erot = 137.361596057793 | edyn = 282.409870372962 | ebond = 45.0016390095072 | eexcv = 0 | estk = -827.108399637703 | ehbond = -159.276607113845 | exstk = -130.330530613735 | ecoaxstk = 0 | edh = 33.2010177516298 | epot = -1038.51288060415 | etot = -756.103010231184
-2200  ekin = 129.452967266212 |  erot = 148.390688055439 | edyn = 277.843655321651 | ebond = 38.2694890031036 | eexcv = 0 | estk = -820.651833297712 | ehbond = -172.565721284113 | exstk = -140.413097031129 | ecoaxstk = 0 | edh = 32.6390851080049 | epot = -1062.72207750185 | etot = -784.878422180195
-2300  ekin = 128.275790874263 |  erot = 138.385642945121 | edyn = 266.661433819384 | ebond = 34.3583415082463 | eexcv = 0 | estk = -826.70327685259 | ehbond = -176.727901813147 | exstk = -123.437788226367 | ecoaxstk = 0 | edh = 32.660598247064 | epot = -1059.85002713679 | etot = -793.18859331741
-2400  ekin = 130.428783527049 |  erot = 141.155577878951 | edyn = 271.584361406001 | ebond = 37.0958243424223 | eexcv = 0 | estk = -821.507744488089 | ehbond = -203.427641661527 | exstk = -123.839153948742 | ecoaxstk = 0 | edh = 32.7386750879432 | epot = -1078.94004066799 | etot = -807.355679261991
-2500  ekin = 146.552251088903 |  erot = 121.950619578018 | edyn = 268.502870666921 | ebond = 35.4825132585751 | eexcv = 0 | estk = -824.297593863297 | ehbond = -199.696830339171 | exstk = -124.88763931625 | ecoaxstk = 0 | edh = 32.7185770172892 | epot = -1080.68097324285 | etot = -812.178102575931
-2600  ekin = 137.325929553357 |  erot = 115.413944627057 | edyn = 252.739874180414 | ebond = 44.413662269938 | eexcv = 0 | estk = -807.849628815235 | ehbond = -211.506261086936 | exstk = -133.470455810611 | ecoaxstk = 0 | edh = 32.8118900805784 | epot = -1075.60079336227 | etot = -822.860919181852
-2700  ekin = 123.784272367519 |  erot = 127.880263483222 | edyn = 251.664535850741 | ebond = 38.9255028370512 | eexcv = 0 | estk = -806.14748578811 | ehbond = -208.910075543994 | exstk = -127.628282575632 | ecoaxstk = 0 | edh = 33.0409511800284 | epot = -1070.71938989066 | etot = -819.054854039915
-2800  ekin = 130.694707080849 |  erot = 138.405457808832 | edyn = 269.100164889681 | ebond = 29.0837725943822 | eexcv = 0 | estk = -815.450562768704 | ehbond = -210.048787504532 | exstk = -134.061328765927 | ecoaxstk = 0 | edh = 33.0386257593073 | epot = -1097.43828068547 | etot = -828.338115795793
-2900  ekin = 124.159521906855 |  erot = 146.781173407306 | edyn = 270.940695314161 | ebond = 37.2069875595289 | eexcv = 0 | estk = -800.589988736261 | ehbond = -225.720762354659 | exstk = -132.634950340764 | ecoaxstk = 0 | edh = 33.3652269894263 | epot = -1088.37348688273 | etot = -817.432791568569
-3000  ekin = 146.593523515437 |  erot = 134.914137114841 | edyn = 281.507660630278 | ebond = 38.4797615083287 | eexcv = 0 | estk = -808.54942427309 | ehbond = -211.788877513411 | exstk = -130.346487776783 | ecoaxstk = 0 | edh = 33.7683030637885 | epot = -1078.43672499117 | etot = -796.929064360889
-3100  ekin = 137.217804884028 |  erot = 145.494069806234 | edyn = 282.711874690263 | ebond = 49.5601807551178 | eexcv = 0 | estk = -821.265642208289 | ehbond = -225.94817717091 | exstk = -131.929639016624 | ecoaxstk = 0 | edh = 33.3953172044403 | epot = -1096.18796043627 | etot = -813.476085746003
-3200  ekin = 140.175893435939 |  erot = 134.626583023663 | edyn = 274.802476459602 | ebond = 49.6508772715233 | eexcv = 0 | estk = -806.998382953363 | ehbond = -231.162748610022 | exstk = -129.216738319937 | ecoaxstk = 0 | edh = 33.0869497067113 | epot = -1084.64004290509 | etot = -809.837566445486
-3300  ekin = 150.191736368156 |  erot = 129.370934425171 | edyn = 279.562670793327 | ebond = 41.9272754416833 | eexcv = 0 | estk = -829.29757514313 | ehbond = -223.844904658645 | exstk = -124.088395736261 | ecoaxstk = 0 | edh = 32.4083782184554 | epot = -1102.8952218779 | etot = -823.33255108457
-3400  ekin = 132.24651748209 |  erot = 135.27061883594 | edyn = 267.51713631803 | ebond = 38.3569627080471 | eexcv = 0 | estk = -819.720940761533 | ehbond = -224.457356908267 | exstk = -127.517345808311 | ecoaxstk = 0 | edh = 31.9374098100209 | epot = -1101.40127096004 | etot = -833.884134642013
-3500  ekin = 137.349615506079 |  erot = 144.681902666758 | edyn = 282.031518172836 | ebond = 36.9232447143864 | eexcv = 0 | estk = -816.648246623138 | ehbond = -229.426831436813 | exstk = -131.654168312455 | ecoaxstk = 0 | edh = 32.5307840438779 | epot = -1108.27521761414 | etot = -826.243699441306
-3600  ekin = 145.349846596895 |  erot = 135.250405960602 | edyn = 280.600252557497 | ebond = 40.9536412037029 | eexcv = 0 | estk = -810.424634340811 | ehbond = -228.037597081678 | exstk = -136.30427384482 | ecoaxstk = 0 | edh = 32.5665418091623 | epot = -1101.24632225444 | etot = -820.646069696946
-3700  ekin = 144.481050165791 |  erot = 140.353145976359 | edyn = 284.83419614215 | ebond = 41.1538377151514 | eexcv = 0 | estk = -795.365130466116 | ehbond = -230.615818117987 | exstk = -131.035941400662 | ecoaxstk = 0 | edh = 32.5770137841124 | epot = -1083.2860384855 | etot = -798.451842343351
-3800  ekin = 143.281573477609 |  erot = 136.224116335664 | edyn = 279.505689813274 | ebond = 38.5831379633151 | eexcv = 0 | estk = -822.640094333724 | ehbond = -217.80026747871 | exstk = -136.672025541467 | ecoaxstk = 0 | edh = 32.1437449961349 | epot = -1106.38550439445 | etot = -826.879814581178
-3900  ekin = 147.576921510826 |  erot = 125.517773992525 | edyn = 273.094695503351 | ebond = 32.9472293787154 | eexcv = 0 | estk = -831.309759632539 | ehbond = -216.641660074879 | exstk = -132.688614028179 | ecoaxstk = 0 | edh = 32.2118441707993 | epot = -1115.48096018608 | etot = -842.386264682732
-4000  ekin = 127.11453595849 |  erot = 124.064147534537 | edyn = 251.178683493027 | ebond = 39.1436325037703 | eexcv = 0 | estk = -804.354351926638 | ehbond = -237.740275724827 | exstk = -117.847723075088 | ecoaxstk = 0 | edh = 32.7872164905415 | epot = -1088.01150173224 | etot = -836.832818239214
-4100  ekin = 134.256667565554 |  erot = 131.826258242353 | edyn = 266.082925807907 | ebond = 39.5878489887151 | eexcv = 0 | estk = -828.159882774811 | ehbond = -227.103128571163 | exstk = -123.74698757899 | ecoaxstk = 0 | edh = 32.988989169674 | epot = -1106.43316076657 | etot = -840.350234958667
-4200  ekin = 135.255908207706 |  erot = 116.049822246412 | edyn = 251.305730454118 | ebond = 39.5857192123787 | eexcv = 0 | estk = -821.132272156173 | ehbond = -233.512740121552 | exstk = -123.882341461602 | ecoaxstk = 0 | edh = 33.2816278490351 | epot = -1105.66000667791 | etot = -854.354276223796
-4300  ekin = 130.267727564126 |  erot = 139.223076667271 | edyn = 269.490804231397 | ebond = 46.6069170490703 | eexcv = 0 | estk = -825.810166631103 | ehbond = -226.111866770525 | exstk = -132.3050978274 | ecoaxstk = 0 | edh = 32.5167777148797 | epot = -1105.10343646508 | etot = -835.612632233681
-4400  ekin = 129.108870475542 |  erot = 144.575850458134 | edyn = 273.684720933676 | ebond = 40.592972185711 | eexcv = 0 | estk = -823.074290694078 | ehbond = -232.257606215466 | exstk = -131.330639628137 | ecoaxstk = 0 | edh = 32.4177498986948 | epot = -1113.65181445327 | etot = -839.967093519599
-4500  ekin = 140.030395193677 |  erot = 127.178370320515 | edyn = 267.208765514191 | ebond = 34.034309518736 | eexcv = 0 | estk = -824.858889041878 | ehbond = -245.658675646152 | exstk = -131.972469257209 | ecoaxstk = 0 | edh = 31.6127214108413 | epot = -1136.84300301566 | etot = -869.63423750147
-4600  ekin = 119.34563437552 |  erot = 138.18287459889 | edyn = 257.52850897441 | ebond = 36.1952234723638 | eexcv = 0 | estk = -810.287206462164 | ehbond = -235.630172275196 | exstk = -137.719301874787 | ecoaxstk = 0 | edh = 31.6134812255096 | epot = -1115.82797591427 | etot = -858.299466939864
-4700  ekin = 120.762515741735 |  erot = 120.738729093751 | edyn = 241.501244835486 | ebond = 39.0016836048905 | eexcv = 0 | estk = -826.488240059147 | ehbond = -230.005507920115 | exstk = -132.746196072153 | ecoaxstk = 0 | edh = 31.0240089857802 | epot = -1119.21425146074 | etot = -877.713006625258
-4800  ekin = 127.851446020948 |  erot = 137.28648199815 | edyn = 265.137928019098 | ebond = 35.8659165921344 | eexcv = 0 | estk = -827.603682800418 | ehbond = -243.485892773419 | exstk = -138.672405534237 | ecoaxstk = 0 | edh = 31.1567390136885 | epot = -1142.73932550225 | etot = -877.601397483153
-4900  ekin = 128.719278016017 |  erot = 129.068063245801 | edyn = 257.787341261817 | ebond = 47.0386287302781 | eexcv = 0 | estk = -820.798496608479 | ehbond = -227.26577604631 | exstk = -145.443305429527 | ecoaxstk = 0 | edh = 31.1704573308087 | epot = -1115.29849202323 | etot = -857.511150761412
-5000  ekin = 127.622200679423 |  erot = 139.967883267125 | edyn = 267.590083946548 | ebond = 43.3912454475626 | eexcv = 0 | estk = -808.104171111581 | ehbond = -249.0338205233 | exstk = -136.681662416566 | ecoaxstk = 0 | edh = 31.6523828640856 | epot = -1118.7760257398 | etot = -851.18594179325
-5100  ekin = 125.568945821391 |  erot = 127.016811231741 | edyn = 252.585757053133 | ebond = 39.5191767592914 | eexcv = 0 | estk = -823.893800476457 | ehbond = -239.491277614047 | exstk = -141.853777649774 | ecoaxstk = 0 | edh = 31.6032506539759 | epot = -1134.11642832701 | etot = -881.530671273878
-5200  ekin = 131.93332223051 |  erot = 138.348532945083 | edyn = 270.281855175593 | ebond = 39.6936806941718 | eexcv = 0 | estk = -823.787078363493 | ehbond = -222.45597491229 | exstk = -134.481800364654 | ecoaxstk = 0 | edh = 31.2185211920149 | epot = -1109.81265175425 | etot = -839.530796578657
-5300  ekin = 116.731467119752 |  erot = 127.602234605927 | edyn = 244.333701725678 | ebond = 38.4343363587255 | eexcv = 0 | estk = -812.506223709271 | ehbond = -241.671573315494 | exstk = -139.328522256318 | ecoaxstk = 0 | edh = 30.6448050264161 | epot = -1124.42717789594 | etot = -880.093476170263
-5400  ekin = 123.600324136312 |  erot = 137.453110349576 | edyn = 261.053434485887 | ebond = 45.0749936379828 | eexcv = 0 | estk = -823.834181257178 | ehbond = -250.937614918024 | exstk = -142.467016367686 | ecoaxstk = 0 | edh = 30.6545633899719 | epot = -1141.50925551493 | etot = -880.455821029046
-5500  ekin = 124.01153664951 |  erot = 138.854897499346 | edyn = 262.866434148856 | ebond = 39.9162397283834 | eexcv = 0.331990574055334 | estk = -821.195056098069 | ehbond = -228.582976363333 | exstk = -137.384902716327 | ecoaxstk = 0 | edh = 30.9983607518935 | epot = -1115.9163441234 | etot = -853.049909974541
-5600  ekin = 133.51111418753 |  erot = 138.134492400865 | edyn = 271.645606588396 | ebond = 44.9153116917133 | eexcv = 0 | estk = -830.594855639097 | ehbond = -249.273345587402 | exstk = -125.605974026962 | ecoaxstk = 0 | edh = 31.5797379081575 | epot = -1128.97912565359 | etot = -857.333519065194
-5700  ekin = 133.146838505321 |  erot = 127.208824245419 | edyn = 260.355662750741 | ebond = 34.6777111380471 | eexcv = 0 | estk = -831.014924271394 | ehbond = -221.246401499287 | exstk = -132.299062786381 | ecoaxstk = 0 | edh = 32.2523778184526 | epot = -1117.63029960056 | etot = -857.274636849823
-5800  ekin = 138.442700955376 |  erot = 133.461842642579 | edyn = 271.904543597955 | ebond = 38.5583588145243 | eexcv = 0 | estk = -825.483157252763 | ehbond = -231.910973717685 | exstk = -130.334380645027 | ecoaxstk = 0 | edh = 32.2187432614589 | epot = -1116.95140953949 | etot = -845.046865941536
-5900  ekin = 132.178695494455 |  erot = 130.129398291357 | edyn = 262.308093785813 | ebond = 38.8161438322866 | eexcv = 0 | estk = -817.319963357556 | ehbond = -228.593184106435 | exstk = -141.275962583158 | ecoaxstk = 0 | edh = 32.5230685109814 | epot = -1115.84989770388 | etot = -853.541803918069
-6000  ekin = 140.395967790087 |  erot = 132.479836331992 | edyn = 272.875804122079 | ebond = 43.3539884104703 | eexcv = 0.553717942161268 | estk = -821.674252903102 | ehbond = -240.641125200036 | exstk = -138.527779093733 | ecoaxstk = 0 | edh = 34.0374581012914 | epot = -1122.89799274295 | etot = -850.02218862087
-6100  ekin = 130.003759951614 |  erot = 122.577889324019 | edyn = 252.581649275633 | ebond = 43.8414657766911 | eexcv = 0 | estk = -809.814341383958 | ehbond = -224.259038148536 | exstk = -143.295180353824 | ecoaxstk = 0 | edh = 34.3025005324969 | epot = -1099.22459357713 | etot = -846.642944301497
-6200  ekin = 129.607665426312 |  erot = 129.493207854284 | edyn = 259.100873280595 | ebond = 46.7411098785698 | eexcv = 0 | estk = -830.238770969976 | ehbond = -221.62556086683 | exstk = -135.771310860154 | ecoaxstk = 0 | edh = 34.0215892624735 | epot = -1106.87294355592 | etot = -847.772070275322
-6300  ekin = 135.927043616466 |  erot = 120.883090716191 | edyn = 256.810134332657 | ebond = 39.5957854586667 | eexcv = 0 | estk = -835.941983930549 | ehbond = -232.10230146044 | exstk = -135.296579789023 | ecoaxstk = 0 | edh = 34.2064656715387 | epot = -1129.53861404981 | etot = -872.728479717149
-6400  ekin = 123.82593521645 |  erot = 133.925529958631 | edyn = 257.751465175081 | ebond = 43.3428210215007 | eexcv = 0 | estk = -821.275939790864 | ehbond = -225.11463583877 | exstk = -129.086282231331 | ecoaxstk = 0 | edh = 33.3074377551611 | epot = -1098.8265990843 | etot = -841.075133909222
-6500  ekin = 133.10117426174 |  erot = 131.773492214411 | edyn = 264.874666476151 | ebond = 43.926629238723 | eexcv = 0 | estk = -834.044434157782 | ehbond = -253.394749963324 | exstk = -126.100055969046 | ecoaxstk = 0 | edh = 33.674156180182 | epot = -1135.93845467125 | etot = -871.063788195096
-6600  ekin = 128.884590397278 |  erot = 141.800113132339 | edyn = 270.684703529616 | ebond = 34.7425359761034 | eexcv = 0.106549298036044 | estk = -834.05222887043 | ehbond = -232.719115124228 | exstk = -127.771147160455 | ecoaxstk = 0 | edh = 33.7566373900374 | epot = -1125.93676849094 | etot = -855.25206496132
-6700  ekin = 123.3740077549 |  erot = 120.179061501508 | edyn = 243.553069256407 | ebond = 35.2912490927836 | eexcv = 0 | estk = -823.537096298229 | ehbond = -239.742341376906 | exstk = -128.625742990114 | ecoaxstk = 0 | edh = 33.0657631814013 | epot = -1123.54816839106 | etot = -879.995099134657
-6800  ekin = 131.665684879881 |  erot = 141.099385945598 | edyn = 272.765070825479 | ebond = 37.0011981704628 | eexcv = 0 | estk = -810.711203513771 | ehbond = -276.455514637234 | exstk = -127.307411939389 | ecoaxstk = 0 | edh = 32.6313211461355 | epot = -1144.8416107738 | etot = -872.076539948317
-6900  ekin = 123.141003469669 |  erot = 130.176558947007 | edyn = 253.317562416675 | ebond = 37.5022960074027 | eexcv = 0 | estk = -824.023189173446 | ehbond = -250.657640771691 | exstk = -125.944735048627 | ecoaxstk = 0 | edh = 32.689986046696 | epot = -1130.43328293967 | etot = -877.11572052299
-7000  ekin = 132.313648182421 |  erot = 129.711415454654 | edyn = 262.025063637075 | ebond = 49.8581696028468 | eexcv = 0 | estk = -806.383297542011 | ehbond = -265.335544286671 | exstk = -127.421321800401 | ecoaxstk = 0 | edh = 32.2599455092649 | epot = -1117.02204851697 | etot = -854.996984879897
-7100  ekin = 129.438312225167 |  erot = 145.483611572984 | edyn = 274.921923798151 | ebond = 37.7860882714454 | eexcv = 0 | estk = -832.871781961254 | ehbond = -244.86927883706 | exstk = -125.194578581009 | ecoaxstk = 0 | edh = 32.3702380625657 | epot = -1132.77931304531 | etot = -857.857389247161
-7200  ekin = 119.65228860506 |  erot = 111.300192759725 | edyn = 230.952481364785 | ebond = 46.7842378908668 | eexcv = 0 | estk = -800.70728846496 | ehbond = -259.339670911517 | exstk = -132.021733278351 | ecoaxstk = 0 | edh = 31.9303455926139 | epot = -1113.35410917135 | etot = -882.401627806562
-7300  ekin = 122.913395373703 |  erot = 137.652929186591 | edyn = 260.566324560294 | ebond = 45.3883780995426 | eexcv = 0 | estk = -826.068933831256 | ehbond = -255.725688378467 | exstk = -141.389873143242 | ecoaxstk = 0 | edh = 32.6671613953501 | epot = -1145.12895585807 | etot = -884.562631297779
-7400  ekin = 136.142793394408 |  erot = 127.566821119828 | edyn = 263.709614514236 | ebond = 39.5723214293713 | eexcv = 0 | estk = -821.100506649351 | ehbond = -244.060195745588 | exstk = -145.701736417436 | ecoaxstk = 0 | edh = 32.421816820322 | epot = -1138.86830056268 | etot = -875.158686048446
-7500  ekin = 124.00933972798 |  erot = 145.497767776592 | edyn = 269.507107504572 | ebond = 39.1299227509005 | eexcv = 0 | estk = -804.530406369994 | ehbond = -239.551987700053 | exstk = -146.14302694378 | ecoaxstk = 0 | edh = 32.7234506120196 | epot = -1118.37204765091 | etot = -848.864940146335
-7600  ekin = 144.339218548138 |  erot = 149.713642902488 | edyn = 294.052861450627 | ebond = 42.9874053119688 | eexcv = 0 | estk = -824.241547709232 | ehbond = -251.605873976244 | exstk = -140.837435139645 | ecoaxstk = 0 | edh = 32.5653368978482 | epot = -1141.1321146153 | etot = -847.079253164677
-7700  ekin = 160.388371839724 |  erot = 117.881460144185 | edyn = 278.269831983909 | ebond = 39.5177860409588 | eexcv = 0 | estk = -850.357892702453 | ehbond = -254.407951967869 | exstk = -138.254451693031 | ecoaxstk = 0 | edh = 32.3264804536809 | epot = -1171.17602986871 | etot = -892.906197884804
-7800  ekin = 133.835745944929 |  erot = 134.459479751631 | edyn = 268.29522569656 | ebond = 48.3166061257257 | eexcv = 0.0343235974304089 | estk = -821.991733067424 | ehbond = -258.533790681604 | exstk = -146.731036120123 | ecoaxstk = 0 | edh = 32.386006219212 | epot = -1146.51962392678 | etot = -878.224398230223
-7900  ekin = 124.202984235014 |  erot = 133.867943271211 | edyn = 258.070927506225 | ebond = 43.9279176284697 | eexcv = 0 | estk = -828.407322410454 | ehbond = -263.439497151888 | exstk = -139.666944662341 | ecoaxstk = 0 | edh = 32.3979753679932 | epot = -1155.18787122822 | etot = -897.116943721995
-8000  ekin = 119.580144345332 |  erot = 126.810676299725 | edyn = 246.390820645057 | ebond = 39.1835276702397 | eexcv = 0 | estk = -828.631643804082 | ehbond = -256.091761481652 | exstk = -136.517654722376 | ecoaxstk = 0 | edh = 32.5274029335925 | epot = -1149.53012940428 | etot = -903.139308759221
-8100  ekin = 134.2796335818 |  erot = 129.508408935311 | edyn = 263.788042517111 | ebond = 39.1288823822442 | eexcv = 0 | estk = -817.005021069034 | ehbond = -259.85562156564 | exstk = -154.440243555712 | ecoaxstk = 0 | edh = 32.2403919760082 | epot = -1159.93161183213 | etot = -896.143569315024
-8200  ekin = 129.627036977034 |  erot = 139.781133973876 | edyn = 269.408170950909 | ebond = 42.8196379615753 | eexcv = 0 | estk = -819.856636294769 | ehbond = -262.190057588007 | exstk = -147.732507074236 | ecoaxstk = 0 | edh = 31.8351776418223 | epot = -1155.12438535361 | etot = -885.716214402704
-8300  ekin = 131.981187677152 |  erot = 140.994685719191 | edyn = 272.975873396343 | ebond = 36.3547961359542 | eexcv = 0 | estk = -834.550718637494 | ehbond = -263.903105877516 | exstk = -138.662147821786 | ecoaxstk = 0 | edh = 32.4087869693644 | epot = -1168.35238923148 | etot = -895.376515835134
-8400  ekin = 124.807581613373 |  erot = 137.732629583833 | edyn = 262.540211197206 | ebond = 42.9713925225504 | eexcv = 0 | estk = -834.943936108287 | ehbond = -258.166409031252 | exstk = -143.973010111237 | ecoaxstk = 0 | edh = 32.0902706446894 | epot = -1162.02169208354 | etot = -899.48148088633
-8500  ekin = 119.593366792415 |  erot = 132.859460636268 | edyn = 252.452827428683 | ebond = 44.0172163187248 | eexcv = 0.190544311365665 | estk = -838.455700510802 | ehbond = -260.582345764597 | exstk = -141.798123377215 | ecoaxstk = 0 | edh = 32.1965492627328 | epot = -1164.43185975979 | etot = -911.979032331107
-8600  ekin = 119.131192818529 |  erot = 126.220970377601 | edyn = 245.352163196129 | ebond = 41.8153724729469 | eexcv = 0 | estk = -810.356908626283 | ehbond = -259.118531625991 | exstk = -140.307426440747 | ecoaxstk = 0 | edh = 32.2050341721512 | epot = -1135.76246004792 | etot = -890.410296851794
-8700  ekin = 133.640234734417 |  erot = 124.271188301327 | edyn = 257.911423035744 | ebond = 43.1888327620926 | eexcv = 0 | estk = -825.876427062864 | ehbond = -254.286098618446 | exstk = -138.374136017902 | ecoaxstk = 0 | edh = 31.9033470192953 | epot = -1143.44448191782 | etot = -885.533058882079
-8800  ekin = 122.446014908815 |  erot = 124.841868070268 | edyn = 247.287882979084 | ebond = 41.8493254239372 | eexcv = 0 | estk = -805.519002080843 | ehbond = -265.60584474351 | exstk = -133.695051721608 | ecoaxstk = 0 | edh = 31.5282112198645 | epot = -1131.44236190216 | etot = -884.154478923075
-8900  ekin = 148.547022680216 |  erot = 135.11288576009 | edyn = 283.659908440306 | ebond = 37.8289192102283 | eexcv = 0 | estk = -825.483124706181 | ehbond = -266.278994234999 | exstk = -140.719696112092 | ecoaxstk = 0 | edh = 32.1998135684419 | epot = -1162.4530822746 | etot = -878.793173834296
-9000  ekin = 146.788529257827 |  erot = 137.715077307209 | edyn = 284.503606565036 | ebond = 34.2616548407363 | eexcv = 0 | estk = -814.253354799 | ehbond = -249.116913523608 | exstk = -143.614432186725 | ecoaxstk = 0 | edh = 32.3040118584183 | epot = -1140.41903381018 | etot = -855.915427245143
-9100  ekin = 131.050889841651 |  erot = 139.20945113587 | edyn = 270.260340977521 | ebond = 43.1238273177535 | eexcv = 0 | estk = -822.857816956304 | ehbond = -258.957566575383 | exstk = -137.713657438531 | ecoaxstk = 0 | edh = 31.5737480728769 | epot = -1144.83146557959 | etot = -874.571124602067
-9200  ekin = 132.584239055581 |  erot = 129.597911382894 | edyn = 262.182150438475 | ebond = 43.8601435370237 | eexcv = 0 | estk = -835.396853697676 | ehbond = -258.196367499123 | exstk = -138.115982607166 | ecoaxstk = 0 | edh = 31.2800878043023 | epot = -1156.56897246264 | etot = -894.386822024164
-9300  ekin = 123.178791523231 |  erot = 130.752841462585 | edyn = 253.931632985816 | ebond = 46.9880658860083 | eexcv = 0 | estk = -830.099761403939 | ehbond = -257.342205335831 | exstk = -133.233672935445 | ecoaxstk = 0 | edh = 31.5605215546436 | epot = -1142.12705223456 | etot = -888.195419248748
-9400  ekin = 145.532014177441 |  erot = 131.331664335713 | edyn = 276.863678513154 | ebond = 45.8266846813324 | eexcv = 0.277499027127126 | estk = -805.990231176955 | ehbond = -263.02825119433 | exstk = -147.229016754015 | ecoaxstk = 0 | edh = 31.549368003487 | epot = -1138.59394741335 | etot = -861.7302689002
-9500  ekin = 151.199749246548 |  erot = 146.135628417381 | edyn = 297.33537766393 | ebond = 38.731793734828 | eexcv = 0 | estk = -832.03736159111 | ehbond = -269.933053439636 | exstk = -142.857379341049 | ecoaxstk = 0 | edh = 31.1128889645841 | epot = -1174.98311167238 | etot = -877.647734008453
-9600  ekin = 151.021746937607 |  erot = 135.578507930222 | edyn = 286.60025486783 | ebond = 43.4232037721517 | eexcv = 0 | estk = -822.03614485209 | ehbond = -264.46049763804 | exstk = -140.663114955256 | ecoaxstk = 0 | edh = 31.2975409870091 | epot = -1152.43901268623 | etot = -865.838757818395
-9700  ekin = 133.72265818349 |  erot = 141.884079822077 | edyn = 275.606738005567 | ebond = 45.530621551172 | eexcv = 0 | estk = -827.49081006958 | ehbond = -253.389172738445 | exstk = -133.480499544445 | ecoaxstk = 0 | edh = 31.7643103733138 | epot = -1137.06555042798 | etot = -861.458812422418
-9800  ekin = 134.059929512018 |  erot = 128.790930870179 | edyn = 262.850860382197 | ebond = 42.5618833994833 | eexcv = 0 | estk = -815.76623841002 | ehbond = -259.903602498904 | exstk = -132.852207004852 | ecoaxstk = 0 | edh = 32.2514816964748 | epot = -1133.70868281782 | etot = -870.85782243562
-9900  ekin = 144.128046106947 |  erot = 132.696545076246 | edyn = 276.824591183193 | ebond = 36.2153629923604 | eexcv = 0.206961462923696 | estk = -836.693286985362 | ehbond = -262.670360674836 | exstk = -132.723124173462 | ecoaxstk = 0 | edh = 32.8754955073412 | epot = -1162.78895187104 | etot = -885.964360687843
-10000  ekin = 139.074671072493 |  erot = 119.090090769703 | edyn = 258.164761842196 | ebond = 32.7704351836976 | eexcv = 0 | estk = -835.261548947252 | ehbond = -251.191010641607 | exstk = -133.004618257785 | ecoaxstk = 0 | edh = 33.5180174777196 | epot = -1153.16872518523 | etot = -895.003963343031
-10100  ekin = 138.114742639778 |  erot = 126.054464958086 | edyn = 264.169207597864 | ebond = 44.1802916423587 | eexcv = 0 | estk = -841.598738848885 | ehbond = -265.348591442731 | exstk = -135.356008191905 | ecoaxstk = 0 | edh = 33.228072940656 | epot = -1164.89497390051 | etot = -900.725766302641
-10200  ekin = 127.854494766036 |  erot = 137.1790229474 | edyn = 265.033517713435 | ebond = 43.9970331229916 | eexcv = 0.567216009639408 | estk = -819.224560438504 | ehbond = -264.934145544472 | exstk = -133.888999333633 | ecoaxstk = 0 | edh = 34.0718194355991 | epot = -1139.41163674838 | etot = -874.378119034943
-10300  ekin = 129.944866304526 |  erot = 151.621814601857 | edyn = 281.566680906383 | ebond = 43.4779633294614 | eexcv = 0 | estk = -825.063490870156 | ehbond = -274.637670008281 | exstk = -138.653940672198 | ecoaxstk = 0 | edh = 33.5221295828766 | epot = -1161.3550086383 | etot = -879.788327731913
-10400  ekin = 121.397519353555 |  erot = 133.843391867324 | edyn = 255.24091122088 | ebond = 47.6912218722135 | eexcv = 0 | estk = -816.618649589134 | ehbond = -263.397610064495 | exstk = -138.58078048916 | ecoaxstk = 0 | edh = 33.1766927811323 | epot = -1137.72912548944 | etot = -882.488214268563
-10500  ekin = 132.177167999099 |  erot = 144.377426000344 | edyn = 276.554593999442 | ebond = 41.5300836532728 | eexcv = 0.00180266910360712 | estk = -829.517204488629 | ehbond = -264.996910438027 | exstk = -142.889736797655 | ecoaxstk = 0 | edh = 32.4396094050768 | epot = -1163.43235599686 | etot = -886.877761997415
-10600  ekin = 123.453498637582 |  erot = 139.86359453412 | edyn = 263.317093171702 | ebond = 45.3477076084907 | eexcv = 0 | estk = -828.132310206684 | ehbond = -240.588689788861 | exstk = -145.315825482395 | ecoaxstk = 0 | edh = 32.7939445406327 | epot = -1135.89517332882 | etot = -872.578080157115
-10700  ekin = 138.095706197186 |  erot = 138.016846586774 | edyn = 276.11255278396 | ebond = 39.0230673892007 | eexcv = 0 | estk = -817.134087582007 | ehbond = -267.180966520085 | exstk = -137.723205021498 | ecoaxstk = 0 | edh = 32.5330478982742 | epot = -1150.48214383612 | etot = -874.369591052155
-10800  ekin = 140.965382983137 |  erot = 148.207100539142 | edyn = 289.172483522279 | ebond = 34.8128043529302 | eexcv = 0 | estk = -827.90970678741 | ehbond = -256.731265690844 | exstk = -145.931726885135 | ecoaxstk = 0 | edh = 32.1518898747458 | epot = -1163.60800513571 | etot = -874.435521613434
-10900  ekin = 133.256786386477 |  erot = 144.606029498472 | edyn = 277.862815884949 | ebond = 43.3015002959649 | eexcv = 0 | estk = -809.178789509959 | ehbond = -245.260801547725 | exstk = -144.801099150245 | ecoaxstk = 0 | edh = 31.8853689081727 | epot = -1124.05382100379 | etot = -846.191005118843
-11000  ekin = 153.207210165816 |  erot = 121.323249278087 | edyn = 274.530459443902 | ebond = 38.7132759403523 | eexcv = 0 | estk = -808.614591875773 | ehbond = -253.397823657979 | exstk = -139.039806784949 | ecoaxstk = 0 | edh = 32.2563671464175 | epot = -1130.08257923193 | etot = -855.552119788028
-11100  ekin = 132.357996062499 |  erot = 126.754624710797 | edyn = 259.112620773296 | ebond = 43.8476533417997 | eexcv = 0 | estk = -802.753578307356 | ehbond = -261.297416304649 | exstk = -136.495711365048 | ecoaxstk = 0 | edh = 32.0714590942098 | epot = -1124.62759354104 | etot = -865.514972767748
-11200  ekin = 131.295887080992 |  erot = 126.743064845878 | edyn = 258.03895192687 | ebond = 52.0625619494224 | eexcv = 0 | estk = -801.49980644466 | ehbond = -281.500777736404 | exstk = -134.704598470271 | ecoaxstk = 0 | edh = 31.8889558154964 | epot = -1133.75366488642 | etot = -875.714712959546
-11300  ekin = 121.335753435581 |  erot = 127.385868568284 | edyn = 248.721622003865 | ebond = 44.070264737892 | eexcv = 0 | estk = -819.365627620798 | ehbond = -253.721382491975 | exstk = -139.735605405596 | ecoaxstk = 0 | edh = 31.5775698027284 | epot = -1137.17478097775 | etot = -888.453158973884
-11400  ekin = 129.868403741823 |  erot = 133.299604961934 | edyn = 263.168008703756 | ebond = 40.7082668934654 | eexcv = 0 | estk = -839.742621771165 | ehbond = -240.562052965831 | exstk = -135.380198279571 | ecoaxstk = 0 | edh = 32.0673608303312 | epot = -1142.90924529277 | etot = -879.741236589014
-11500  ekin = 114.664793282029 |  erot = 139.045950910098 | edyn = 253.710744192127 | ebond = 50.2059229428438 | eexcv = 0 | estk = -829.856485766192 | ehbond = -245.488086390165 | exstk = -132.162515917939 | ecoaxstk = 0 | edh = 31.5611326021643 | epot = -1125.74003252929 | etot = -872.029288337161
-11600  ekin = 114.230261618017 |  erot = 120.942499263689 | edyn = 235.172760881706 | ebond = 47.1054114285642 | eexcv = 0 | estk = -837.968874226749 | ehbond = -235.894971933023 | exstk = -138.004087363336 | ecoaxstk = 0 | edh = 32.3283091290526 | epot = -1132.43421296549 | etot = -897.261452083784
-11700  ekin = 132.948735506934 |  erot = 142.031060466352 | edyn = 274.979795973286 | ebond = 34.3954364058019 | eexcv = 0 | estk = -835.502840577539 | ehbond = -249.018677943307 | exstk = -135.622146212105 | ecoaxstk = 0 | edh = 32.6869365493342 | epot = -1153.06129177782 | etot = -878.08149580453
-11800  ekin = 114.105013805261 |  erot = 145.288382798994 | edyn = 259.393396604255 | ebond = 38.6643022316317 | eexcv = 0 | estk = -831.736316283509 | ehbond = -237.891123678729 | exstk = -132.790415123305 | ecoaxstk = 0 | edh = 32.9923040573027 | epot = -1130.76124879661 | etot = -871.367852192353
-11900  ekin = 120.725280952256 |  erot = 146.921590547113 | edyn = 267.646871499368 | ebond = 43.333752678437 | eexcv = 0 | estk = -839.255931833703 | ehbond = -250.933427757367 | exstk = -138.106530896275 | ecoaxstk = 0 | edh = 32.6515836064662 | epot = -1152.31055420244 | etot = -884.663682703074
-12000  ekin = 134.196689100023 |  erot = 123.209415339145 | edyn = 257.406104439168 | ebond = 48.1980546538637 | eexcv = 0 | estk = -831.800994559039 | ehbond = -260.368085586687 | exstk = -139.536485754001 | ecoaxstk = 0 | edh = 32.1109849414485 | epot = -1151.39652630441 | etot = -893.990421865247
-12100  ekin = 140.106944868329 |  erot = 134.280405755287 | edyn = 274.387350623617 | ebond = 37.8904655550989 | eexcv = 0 | estk = -842.138387573321 | ehbond = -256.943898635321 | exstk = -138.962463478967 | ecoaxstk = 0 | edh = 32.3813707357091 | epot = -1167.7729133968 | etot = -893.385562773184
-12200  ekin = 127.730186981509 |  erot = 137.327522771765 | edyn = 265.057709753274 | ebond = 46.1392687536147 | eexcv = 0 | estk = -819.736972124948 | ehbond = -277.686412917069 | exstk = -136.300781416248 | ecoaxstk = 0 | edh = 32.7102429810374 | epot = -1154.87465472361 | etot = -889.816944970339
-12300  ekin = 127.687236812896 |  erot = 132.311043793074 | edyn = 259.99828060597 | ebond = 48.6560896041765 | eexcv = 0 | estk = -816.778721677189 | ehbond = -267.177540393599 | exstk = -139.679164334499 | ecoaxstk = 0 | edh = 32.9620605692792 | epot = -1142.01727623183 | etot = -882.018995625861
-12400  ekin = 141.771894098426 |  erot = 130.690232049565 | edyn = 272.462126147991 | ebond = 48.1029253849418 | eexcv = 0.0983598952635199 | estk = -816.591698916341 | ehbond = -266.013835772242 | exstk = -138.073430983973 | ecoaxstk = 0 | edh = 33.0133748138048 | epot = -1139.46430557855 | etot = -867.002179430555
-12500  ekin = 145.426354624697 |  erot = 138.954909384595 | edyn = 284.381264009292 | ebond = 35.1615159882792 | eexcv = 0 | estk = -820.961148754248 | ehbond = -236.772819764271 | exstk = -135.631749213293 | ecoaxstk = 0 | edh = 32.5005441640455 | epot = -1125.70365757949 | etot = -841.322393570195
-12600  ekin = 136.516411700578 |  erot = 139.390095040096 | edyn = 275.906506740673 | ebond = 44.4775664386165 | eexcv = 0 | estk = -814.392904874999 | ehbond = -242.578842575355 | exstk = -136.245176955759 | ecoaxstk = 0 | edh = 32.2995002031877 | epot = -1116.43985776431 | etot = -840.533351023635
-12700  ekin = 138.830364653981 |  erot = 131.322564492774 | edyn = 270.152929146755 | ebond = 43.5027963070994 | eexcv = 0 | estk = -825.713841034497 | ehbond = -227.812164725913 | exstk = -134.346552917524 | ecoaxstk = 0 | edh = 32.3825561845097 | epot = -1111.98720618633 | etot = -841.83427703957
-12800  ekin = 134.990214743825 |  erot = 138.578049716508 | edyn = 273.568264460333 | ebond = 45.2764442986006 | eexcv = 0 | estk = -826.980145728507 | ehbond = -246.922107181521 | exstk = -131.332387059459 | ecoaxstk = 0 | edh = 31.773169499401 | epot = -1128.18502617148 | etot = -854.616761711152
-12900  ekin = 129.933110293613 |  erot = 137.518887462518 | edyn = 267.451997756131 | ebond = 47.9096810880524 | eexcv = 0 | estk = -836.882261808578 | ehbond = -246.454988531944 | exstk = -147.415348618756 | ecoaxstk = 0 | edh = 31.4595860357606 | epot = -1151.38333183547 | etot = -883.931334079334
-13000  ekin = 147.520465191424 |  erot = 121.967934477189 | edyn = 269.488399668612 | ebond = 45.4262295396708 | eexcv = 0.000423781433530957 | estk = -843.314775212921 | ehbond = -260.918608043924 | exstk = -141.716930625727 | ecoaxstk = 0 | edh = 30.9595842893449 | epot = -1169.56407627212 | etot = -900.07567660351
-13100  ekin = 141.638734691942 |  erot = 125.315212769168 | edyn = 266.95394746111 | ebond = 31.194706617003 | eexcv = 0 | estk = -828.075944024319 | ehbond = -260.889378674014 | exstk = -134.550312088983 | ecoaxstk = 0 | edh = 31.9278875092257 | epot = -1160.39304066109 | etot = -893.439093199977
-13200  ekin = 126.25614287719 |  erot = 140.655956859206 | edyn = 266.912099736396 | ebond = 55.4583315629089 | eexcv = 0 | estk = -822.194577314373 | ehbond = -267.517421015354 | exstk = -131.171048046426 | ecoaxstk = 0 | edh = 31.7115653550875 | epot = -1133.71314945816 | etot = -866.80104972176
-13300  ekin = 134.671190339381 |  erot = 130.021037804113 | edyn = 264.692228143494 | ebond = 43.9456579833065 | eexcv = 0 | estk = -816.693042424362 | ehbond = -263.097510799488 | exstk = -131.585714646229 | ecoaxstk = 0 | edh = 31.5027264624932 | epot = -1135.92788342428 | etot = -871.235655280785
-13400  ekin = 140.378361542731 |  erot = 135.837735283324 | edyn = 276.216096826054 | ebond = 48.1041332620031 | eexcv = 0 | estk = -833.163650483258 | ehbond = -262.881447389779 | exstk = -136.962431357097 | ecoaxstk = 0 | edh = 31.5011765452004 | epot = -1153.40221942293 | etot = -877.186122596876
-13500  ekin = 138.484380599078 |  erot = 136.892178961723 | edyn = 275.376559560802 | ebond = 36.3185650053253 | eexcv = 0 | estk = -839.469914947885 | ehbond = -239.561460021071 | exstk = -142.965581822694 | ecoaxstk = 0 | edh = 31.5457524812398 | epot = -1154.13263930508 | etot = -878.756079744283
-13600  ekin = 118.254746237033 |  erot = 141.391656972033 | edyn = 259.646403209066 | ebond = 37.7337980238367 | eexcv = 0 | estk = -838.000899269176 | ehbond = -241.911256387379 | exstk = -138.1232387117 | ecoaxstk = 0 | edh = 32.0342398367618 | epot = -1148.26735650766 | etot = -888.620953298591
-13700  ekin = 121.770536178461 |  erot = 127.12272027361 | edyn = 248.893256452072 | ebond = 41.8692915646204 | eexcv = 0 | estk = -844.68167459596 | ehbond = -264.674141110204 | exstk = -135.9534556981 | ecoaxstk = 0 | edh = 32.3065354227589 | epot = -1171.13344441688 | etot = -922.240187964812
-13800  ekin = 127.726537779027 |  erot = 109.481476861599 | edyn = 237.208014640626 | ebond = 45.7328442514768 | eexcv = 0 | estk = -847.235713391664 | ehbond = -255.700340277636 | exstk = -137.379363055063 | ecoaxstk = 0 | edh = 31.9693028222002 | epot = -1162.61326965069 | etot = -925.405255010061
-13900  ekin = 125.015872586794 |  erot = 127.706675991036 | edyn = 252.72254857783 | ebond = 43.2737857082698 | eexcv = 0 | estk = -836.296778680642 | ehbond = -257.905390723332 | exstk = -128.803105542637 | ecoaxstk = 0 | edh = 32.5271350495344 | epot = -1147.20435418881 | etot = -894.481805610977
-14000  ekin = 139.740453990093 |  erot = 128.802402652978 | edyn = 268.542856643071 | ebond = 42.6942797259509 | eexcv = 0 | estk = -818.685482766891 | ehbond = -257.108018185743 | exstk = -143.185590682432 | ecoaxstk = 0 | edh = 32.0672981011502 | epot = -1144.21751380796 | etot = -875.674657164894
-14100  ekin = 131.90347616893 |  erot = 134.462499034076 | edyn = 266.365975203006 | ebond = 39.5196769590785 | eexcv = 0 | estk = -840.286031570876 | ehbond = -245.176996029448 | exstk = -131.389498134287 | ecoaxstk = 0 | edh = 32.263866121556 | epot = -1145.06898265398 | etot = -878.703007450971
-14200  ekin = 130.89825552402 |  erot = 145.46680807062 | edyn = 276.365063594641 | ebond = 45.3067631287932 | eexcv = 0 | estk = -839.762799448257 | ehbond = -267.685575830865 | exstk = -138.808861807512 | ecoaxstk = 0 | edh = 32.5415370530241 | epot = -1168.40893690482 | etot = -892.043873310177
-14300  ekin = 130.784920751219 |  erot = 139.761368108819 | edyn = 270.546288860037 | ebond = 44.1576517907416 | eexcv = 0 | estk = -832.449190938344 | ehbond = -241.833310138116 | exstk = -132.647778374387 | ecoaxstk = 0 | edh = 32.531837056645 | epot = -1130.24079060346 | etot = -859.694501743422
-14400  ekin = 134.433348225304 |  erot = 133.712064340375 | edyn = 268.145412565679 | ebond = 48.4228146247724 | eexcv = 0 | estk = -819.061227638861 | ehbond = -261.016724788912 | exstk = -125.853131166423 | ecoaxstk = 0 | edh = 32.0670240600311 | epot = -1125.44124490939 | etot = -857.295832343714
-14500  ekin = 139.699267684805 |  erot = 149.085575907079 | edyn = 288.784843591884 | ebond = 43.9524018347863 | eexcv = 0 | estk = -800.877398584035 | ehbond = -277.217504732292 | exstk = -130.540194847545 | ecoaxstk = 0 | edh = 31.3299092711163 | epot = -1133.35278705797 | etot = -844.567943466085
-14600  ekin = 144.101001530999 |  erot = 129.716014788903 | edyn = 273.817016319902 | ebond = 36.1671357748932 | eexcv = 0 | estk = -811.590986920875 | ehbond = -250.72607032929 | exstk = -148.938471587276 | ecoaxstk = 0 | edh = 30.7839860616345 | epot = -1144.30440700091 | etot = -870.487390681012
-14700  ekin = 133.915580152244 |  erot = 130.515681904254 | edyn = 264.431262056498 | ebond = 46.5932590783818 | eexcv = 0 | estk = -793.117742440091 | ehbond = -264.948879762072 | exstk = -136.69476961363 | ecoaxstk = 0 | edh = 30.5948892179708 | epot = -1117.57324351944 | etot = -853.141981462944
-14800  ekin = 137.181487732931 |  erot = 124.512125384276 | edyn = 261.693613117207 | ebond = 38.5212501293201 | eexcv = 0 | estk = -825.108213960227 | ehbond = -252.315646081599 | exstk = -142.85336806663 | ecoaxstk = 0 | edh = 31.362141662625 | epot = -1150.39383631651 | etot = -888.700223199304
-14900  ekin = 130.056446947177 |  erot = 145.648574197971 | edyn = 275.705021145148 | ebond = 38.2039583777799 | eexcv = 0 | estk = -818.395338924741 | ehbond = -256.135173871211 | exstk = -145.821923968938 | ecoaxstk = 0 | edh = 31.3810211701594 | epot = -1150.76745721695 | etot = -875.062436071802
-15000  ekin = 152.142831382547 |  erot = 153.962173193023 | edyn = 306.10500457557 | ebond = 44.4501668479516 | eexcv = 0 | estk = -822.155103978541 | ehbond = -271.829823366235 | exstk = -136.777892953252 | ecoaxstk = 0 | edh = 31.3561347317457 | epot = -1154.95651871833 | etot = -848.851514142761
-15100  ekin = 127.198810441518 |  erot = 130.675154621312 | edyn = 257.87396506283 | ebond = 40.1260868883748 | eexcv = 0 | estk = -811.035519966947 | ehbond = -261.661824072696 | exstk = -133.617618391398 | ecoaxstk = 0 | edh = 30.9654774083756 | epot = -1135.22339813429 | etot = -877.349433071461
-15200  ekin = 122.043604279767 |  erot = 138.119369032126 | edyn = 260.162973311892 | ebond = 37.738897023013 | eexcv = 0 | estk = -803.960013474381 | ehbond = -268.567951350534 | exstk = -145.040162220158 | ecoaxstk = 0 | edh = 30.4535102277607 | epot = -1149.3757197943 | etot = -889.212746482407
-15300  ekin = 115.905717989494 |  erot = 132.93754575031 | edyn = 248.843263739804 | ebond = 49.665960421103 | eexcv = 0 | estk = -821.342059856155 | ehbond = -270.529312559046 | exstk = -139.726396244003 | ecoaxstk = 0 | edh = 30.8879830259754 | epot = -1151.04382521213 | etot = -902.200561472322
-15400  ekin = 132.239450312625 |  erot = 118.732378744741 | edyn = 250.971829057366 | ebond = 38.7468019709606 | eexcv = 0 | estk = -804.308908724166 | ehbond = -259.916814792276 | exstk = -139.516468848485 | ecoaxstk = 0 | edh = 30.8387859878264 | epot = -1134.15660440614 | etot = -883.184775348774
-15500  ekin = 134.071880273871 |  erot = 131.952853548596 | edyn = 266.024733822467 | ebond = 36.0204731649601 | eexcv = 0 | estk = -798.843214415723 | ehbond = -264.468112944535 | exstk = -143.869503299474 | ecoaxstk = 0 | edh = 30.2151850651543 | epot = -1140.94517242962 | etot = -874.92043860715
-15600  ekin = 137.166377631599 |  erot = 121.018105111375 | edyn = 258.184482742974 | ebond = 43.7803657195002 | eexcv = 0 | estk = -804.429234825916 | ehbond = -271.459611675621 | exstk = -136.085526491493 | ecoaxstk = 0 | edh = 30.0472346243986 | epot = -1138.14677264913 | etot = -879.962289906157
-15700  ekin = 128.913654177972 |  erot = 142.187553287053 | edyn = 271.101207465025 | ebond = 41.2326596063593 | eexcv = 0 | estk = -808.912226678049 | ehbond = -251.395011208335 | exstk = -146.569193484716 | ecoaxstk = 0 | edh = 30.113357532754 | epot = -1135.53041423199 | etot = -864.429206766962
-15800  ekin = 149.759848653895 |  erot = 139.94725941397 | edyn = 289.707108067865 | ebond = 33.9794677851997 | eexcv = 0 | estk = -807.396038094911 | ehbond = -265.117425184879 | exstk = -144.01774167022 | ecoaxstk = 0 | edh = 30.4537989006289 | epot = -1152.09793826418 | etot = -862.390830196316
-15900  ekin = 133.783520872457 |  erot = 137.342165744173 | edyn = 271.12568661663 | ebond = 29.3262456073849 | eexcv = 0 | estk = -810.657448635948 | ehbond = -260.534233889975 | exstk = -148.332813114206 | ecoaxstk = 0 | edh = 30.7972232509294 | epot = -1159.40102678181 | etot = -888.275340165184
-16000  ekin = 123.571964996793 |  erot = 134.768864922506 | edyn = 258.340829919299 | ebond = 38.781508280217 | eexcv = 0 | estk = -811.459078044736 | ehbond = -252.257615659772 | exstk = -141.152404263141 | ecoaxstk = 0 | edh = 30.5622537496084 | epot = -1135.52533593782 | etot = -877.184506018525
-16100  ekin = 141.899972977449 |  erot = 138.115322029727 | edyn = 280.015295007176 | ebond = 51.9212966345634 | eexcv = 0 | estk = -822.293310425518 | ehbond = -269.198978658187 | exstk = -131.107053879128 | ecoaxstk = 0 | edh = 30.3917976106701 | epot = -1140.2862487176 | etot = -860.270953710423
-16200  ekin = 118.635543089648 |  erot = 137.659252559199 | edyn = 256.294795648847 | ebond = 47.7127067171785 | eexcv = 0.153216381780266 | estk = -812.331067934474 | ehbond = -274.995347621063 | exstk = -124.518578359457 | ecoaxstk = 0 | edh = 30.2819989069706 | epot = -1133.69707190906 | etot = -877.402276260218
-16300  ekin = 120.191302057185 |  erot = 130.456196590568 | edyn = 250.647498647753 | ebond = 39.2447653966464 | eexcv = 0 | estk = -793.373615364406 | ehbond = -260.493902110282 | exstk = -140.122651158817 | ecoaxstk = 0 | edh = 30.4774484195263 | epot = -1124.26795481733 | etot = -873.620456169579
-16400  ekin = 136.980305089554 |  erot = 124.912378236269 | edyn = 261.892683325823 | ebond = 45.5664245827093 | eexcv = 0 | estk = -822.095668599499 | ehbond = -263.310782455063 | exstk = -130.363796091103 | ecoaxstk = 0 | edh = 30.7240036790208 | epot = -1139.47981888393 | etot = -877.587135558112
-16500  ekin = 138.44000871576 |  erot = 130.198378361734 | edyn = 268.638387077493 | ebond = 47.508545984848 | eexcv = 0 | estk = -821.014384942559 | ehbond = -273.624184307201 | exstk = -135.853246776047 | ecoaxstk = 0 | edh = 30.2218957176611 | epot = -1152.7613743233 | etot = -884.122987245804
-16600  ekin = 128.6261790836 |  erot = 155.801482513465 | edyn = 284.427661597065 | ebond = 40.1536805256417 | eexcv = 0 | estk = -806.281350371586 | ehbond = -263.542223629119 | exstk = -147.781904586223 | ecoaxstk = 0 | edh = 29.7717233104903 | epot = -1147.6800747508 | etot = -863.252413153731
-16700  ekin = 135.197901038841 |  erot = 140.151728873907 | edyn = 275.349629912748 | ebond = 38.5875996328432 | eexcv = 0 | estk = -815.748786038706 | ehbond = -282.511694545667 | exstk = -139.516854060646 | ecoaxstk = 0 | edh = 29.8258594669418 | epot = -1169.36387554523 | etot = -894.014245632486
-16800  ekin = 127.542345362136 |  erot = 134.908426553709 | edyn = 262.450771915844 | ebond = 49.1498095015774 | eexcv = 0 | estk = -830.714454233733 | ehbond = -273.778011502078 | exstk = -134.225587651086 | ecoaxstk = 0 | edh = 29.9574194086597 | epot = -1159.61082447666 | etot = -897.160052560815
-16900  ekin = 114.64178063922 |  erot = 130.010098830209 | edyn = 244.651879469428 | ebond = 35.5487640289003 | eexcv = 0 | estk = -817.287762555633 | ehbond = -264.078283972253 | exstk = -142.471902177425 | ecoaxstk = 0 | edh = 29.9491988622558 | epot = -1158.33998581415 | etot = -913.688106344726
-17000  ekin = 131.022422995404 |  erot = 139.157840415935 | edyn = 270.180263411339 | ebond = 37.6656654016194 | eexcv = 0 | estk = -818.352404370439 | ehbond = -278.215852242944 | exstk = -146.333364590662 | ecoaxstk = 0 | edh = 29.7894654940347 | epot = -1175.44649030839 | etot = -905.266226897052
-17100  ekin = 131.269276600156 |  erot = 127.0374994981 | edyn = 258.306776098257 | ebond = 38.9586428265547 | eexcv = 0 | estk = -821.255710218085 | ehbond = -268.692122804312 | exstk = -143.71881177181 | ecoaxstk = 0 | edh = 30.7032826936448 | epot = -1164.00471927401 | etot = -905.697943175752
-17200  ekin = 154.31745430205 |  erot = 133.424227748002 | edyn = 287.741682050053 | ebond = 36.543321476893 | eexcv = 0 | estk = -832.707609281934 | ehbond = -268.049489764489 | exstk = -132.821015945483 | ecoaxstk = 0 | edh = 30.5238598655659 | epot = -1166.51093364945 | etot = -878.769251599394
-17300  ekin = 145.564477140352 |  erot = 123.612584399326 | edyn = 269.177061539678 | ebond = 43.771490731626 | eexcv = 0 | estk = -842.709111784647 | ehbond = -251.840307909831 | exstk = -131.474557859519 | ecoaxstk = 0 | edh = 30.5048726441373 | epot = -1151.74761417823 | etot = -882.570552638555
-17400  ekin = 125.641866064059 |  erot = 138.523755021107 | edyn = 264.165621085166 | ebond = 36.0986183972659 | eexcv = 0 | estk = -824.357284266087 | ehbond = -269.066745534132 | exstk = -125.679554701868 | ecoaxstk = 0 | edh = 30.7098245907991 | epot = -1152.29514151402 | etot = -888.129520428857
-17500  ekin = 129.361859545197 |  erot = 138.942331128492 | edyn = 268.304190673688 | ebond = 39.5040113063219 | eexcv = 0 | estk = -819.680202795165 | ehbond = -262.81721487657 | exstk = -128.736918571379 | ecoaxstk = 0 | edh = 31.1880741621281 | epot = -1140.54225077466 | etot = -872.238060100977
-17600  ekin = 134.336022653483 |  erot = 137.230472200195 | edyn = 271.566494853679 | ebond = 40.3325873070906 | eexcv = 0 | estk = -832.41284143258 | ehbond = -265.774432453766 | exstk = -130.630893689448 | ecoaxstk = 0 | edh = 31.5128911142267 | epot = -1156.97268915448 | etot = -885.406194300799
-17700  ekin = 143.361042589224 |  erot = 119.117087948348 | edyn = 262.478130537572 | ebond = 46.825653744632 | eexcv = 0.00921207800583816 | estk = -801.858699236036 | ehbond = -271.760119601721 | exstk = -133.622052758295 | ecoaxstk = 0 | edh = 31.2526524790908 | epot = -1129.15335329432 | etot = -866.675222756751
-17800  ekin = 118.127790568884 |  erot = 131.67813474908 | edyn = 249.805925317963 | ebond = 46.3158880435922 | eexcv = 0 | estk = -823.122490947296 | ehbond = -267.848059708986 | exstk = -125.730058742542 | ecoaxstk = 0 | edh = 31.393246590581 | epot = -1138.99147476465 | etot = -889.185549446688
-17900  ekin = 136.063541144885 |  erot = 125.810270358736 | edyn = 261.873811503621 | ebond = 32.9260157251925 | eexcv = 0 | estk = -812.506311927952 | ehbond = -279.682235546334 | exstk = -127.173444240959 | ecoaxstk = 0 | edh = 30.9363690812345 | epot = -1155.49960690882 | etot = -893.625795405198
-18000  ekin = 135.520840585929 |  erot = 140.427127692202 | edyn = 275.947968278131 | ebond = 40.6535361381357 | eexcv = 0 | estk = -825.304056023904 | ehbond = -273.717782366781 | exstk = -138.192141526573 | ecoaxstk = 0 | edh = 30.8540929008577 | epot = -1165.70635087826 | etot = -889.758382600133
-18100  ekin = 133.162714400698 |  erot = 140.748983034747 | edyn = 273.911697435445 | ebond = 42.5096529476723 | eexcv = 0.152993710025736 | estk = -829.638458715091 | ehbond = -255.746285928707 | exstk = -132.617237367427 | ecoaxstk = 0 | edh = 31.306877789339 | epot = -1144.03245756419 | etot = -870.120760128744
-18200  ekin = 130.54514119709 |  erot = 122.357911333966 | edyn = 252.903052531056 | ebond = 38.6907809917784 | eexcv = 0 | estk = -808.391869227837 | ehbond = -271.683963733191 | exstk = -129.445883984523 | ecoaxstk = 0 | edh = 31.3856673531777 | epot = -1139.44526860059 | etot = -886.542216069538
-18300  ekin = 135.850963497856 |  erot = 143.350198069119 | edyn = 279.201161566975 | ebond = 42.1794205133594 | eexcv = 0 | estk = -818.786578259074 | ehbond = -269.058411302828 | exstk = -128.725359462908 | ecoaxstk = 0 | edh = 31.283537802041 | epot = -1143.10739070941 | etot = -863.906229142435
-18400  ekin = 127.674229206424 |  erot = 134.0662121972 | edyn = 261.740441403624 | ebond = 38.1502787724912 | eexcv = 0 | estk = -828.133882972026 | ehbond = -270.646062712431 | exstk = -131.986406413908 | ecoaxstk = 0 | edh = 30.7314728270386 | epot = -1161.88460049883 | etot = -900.14415909521
-18500  ekin = 131.218616003179 |  erot = 130.662550082224 | edyn = 261.881166085403 | ebond = 51.5901839527897 | eexcv = 0 | estk = -826.365747812976 | ehbond = -279.122973533081 | exstk = -134.207858860138 | ecoaxstk = 0 | edh = 30.3783149328463 | epot = -1157.72808132056 | etot = -895.846915235156
-18600  ekin = 117.674555301545 |  erot = 149.114894424525 | edyn = 266.78944972607 | ebond = 47.7181806654695 | eexcv = 0 | estk = -840.704345520234 | ehbond = -269.774985356278 | exstk = -131.591908636519 | ecoaxstk = 0 | edh = 30.5870141184425 | epot = -1163.76604472912 | etot = -896.976595003049
-18700  ekin = 130.647035250841 |  erot = 127.129642557669 | edyn = 257.77667780851 | ebond = 40.6889759081302 | eexcv = 0 | estk = -831.752901564071 | ehbond = -269.152050182308 | exstk = -130.884810781254 | ecoaxstk = 0 | edh = 29.9177314686433 | epot = -1161.18305515086 | etot = -903.406377342349
-18800  ekin = 133.552872975137 |  erot = 128.334022451087 | edyn = 261.886895426224 | ebond = 42.1170395240527 | eexcv = 0 | estk = -816.448461523061 | ehbond = -271.239371223184 | exstk = -137.074018209016 | ecoaxstk = 0 | edh = 29.4446032050835 | epot = -1153.20020822613 | etot = -891.313312799902
-18900  ekin = 125.824958163305 |  erot = 126.014961476766 | edyn = 251.839919640071 | ebond = 40.9926841585322 | eexcv = 0 | estk = -808.561928555688 | ehbond = -266.286356684938 | exstk = -126.499290786416 | ecoaxstk = 0 | edh = 29.5598104843352 | epot = -1130.79508138417 | etot = -878.955161744103
-19000  ekin = 142.022104100233 |  erot = 129.433113212513 | edyn = 271.455217312746 | ebond = 41.6570435587618 | eexcv = 0 | estk = -805.690083117101 | ehbond = -276.68420041273 | exstk = -134.269017000023 | ecoaxstk = 0 | edh = 29.557285334295 | epot = -1145.4289716368 | etot = -873.973754324051
-19100  ekin = 137.172812249684 |  erot = 154.628140305675 | edyn = 291.80095255536 | ebond = 41.3798692642798 | eexcv = 0 | estk = -805.245185210202 | ehbond = -282.865287532366 | exstk = -135.405021219083 | ecoaxstk = 0 | edh = 29.683548660673 | epot = -1152.4520760367 | etot = -860.651123481339
-19200  ekin = 146.701865829654 |  erot = 139.793300715367 | edyn = 286.49516654502 | ebond = 38.5755572143131 | eexcv = 0 | estk = -835.957709517072 | ehbond = -260.431915768917 | exstk = -126.504212778833 | ecoaxstk = 0 | edh = 30.2385291975632 | epot = -1154.07975165295 | etot = -867.584585107926
-19300  ekin = 134.981498679251 |  erot = 147.16082301066 | edyn = 282.142321689912 | ebond = 42.2130542194574 | eexcv = 0 | estk = -799.532847901281 | ehbond = -280.288029457065 | exstk = -138.281573925822 | ecoaxstk = 0 | edh = 29.7449357682047 | epot = -1146.14446129651 | etot = -864.002139606594
-19400  ekin = 133.832460567166 |  erot = 132.915599328852 | edyn = 266.748059896018 | ebond = 47.1036991998192 | eexcv = 0 | estk = -804.954714711177 | ehbond = -279.337543465713 | exstk = -131.41968964655 | ecoaxstk = 0 | edh = 30.1521216108344 | epot = -1138.45612701279 | etot = -871.708067116768
-19500  ekin = 127.514766270169 |  erot = 142.928082256083 | edyn = 270.442848526252 | ebond = 43.9627259091342 | eexcv = 0 | estk = -817.351311240446 | ehbond = -277.728584755383 | exstk = -136.30765252847 | ecoaxstk = 0 | edh = 30.4082613411477 | epot = -1157.01656127402 | etot = -886.573712747766
-19600  ekin = 145.830519068339 |  erot = 128.460414253319 | edyn = 274.290933321658 | ebond = 44.8773466838539 | eexcv = 0 | estk = -809.59965902644 | ehbond = -291.724912646362 | exstk = -131.187169127477 | ecoaxstk = 0 | edh = 30.5188707599688 | epot = -1157.11552335646 | etot = -882.824590034799
-19700  ekin = 147.950107494898 |  erot = 123.072799521558 | edyn = 271.022907016456 | ebond = 42.0017486526445 | eexcv = 0 | estk = -827.416316391739 | ehbond = -295.197306860433 | exstk = -123.75862204418 | ecoaxstk = 0 | edh = 30.7990957003692 | epot = -1173.57140094334 | etot = -902.548493926883
-19800  ekin = 136.537400806209 |  erot = 138.549703609809 | edyn = 275.087104416018 | ebond = 40.0546339460854 | eexcv = 0 | estk = -820.322959535465 | ehbond = -285.42638979285 | exstk = -138.185240495991 | ecoaxstk = 0 | edh = 30.588487038941 | epot = -1173.29146883928 | etot = -898.204364423262
-19900  ekin = 111.598946619213 |  erot = 134.72561747642 | edyn = 246.324564095634 | ebond = 41.6293694291649 | eexcv = 0 | estk = -829.179765886735 | ehbond = -285.007540665029 | exstk = -123.484341993877 | ecoaxstk = 0 | edh = 30.8865659812672 | epot = -1165.15571313521 | etot = -918.831149039576
-20000  ekin = 123.997217108007 |  erot = 130.106312547382 | edyn = 254.103529655389 | ebond = 43.5985377357554 | eexcv = 0 | estk = -812.726932664935 | ehbond = -283.524237730947 | exstk = -133.905135228154 | ecoaxstk = 0 | edh = 30.9638856734916 | epot = -1155.59388221479 | etot = -901.4903525594
-20100  ekin = 131.830848006131 |  erot = 124.847800333192 | edyn = 256.678648339323 | ebond = 48.6134288709145 | eexcv = 0 | estk = -812.326184583855 | ehbond = -290.57343861054 | exstk = -126.133321331958 | ecoaxstk = 0 | edh = 31.028627331175 | epot = -1149.39088832426 | etot = -892.712239984941
-20200  ekin = 145.119963598029 |  erot = 134.582050820227 | edyn = 279.702014418256 | ebond = 40.6341892942912 | eexcv = 0 | estk = -810.131041455496 | ehbond = -299.621806627471 | exstk = -132.497466610541 | ecoaxstk = 0 | edh = 30.3008933298657 | epot = -1171.31523206935 | etot = -891.613217651095
-20300  ekin = 123.967203877663 |  erot = 131.628876182872 | edyn = 255.596080060535 | ebond = 40.1334750728989 | eexcv = 0 | estk = -801.941668963919 | ehbond = -309.530631858536 | exstk = -133.236272139494 | ecoaxstk = 0 | edh = 29.6246384523021 | epot = -1174.95045943675 | etot = -919.354379376213
-20400  ekin = 115.780448504191 |  erot = 137.136826171283 | edyn = 252.917274675474 | ebond = 41.6186546905246 | eexcv = 0 | estk = -786.45016914897 | ehbond = -306.186160214227 | exstk = -137.144172497685 | ecoaxstk = 0 | edh = 29.4191059565108 | epot = -1158.74274121385 | etot = -905.825466538372
-20500  ekin = 141.516735136043 |  erot = 140.662041436319 | edyn = 282.178776572362 | ebond = 33.217887105966 | eexcv = 0 | estk = -797.936645929853 | ehbond = -281.350503329933 | exstk = -134.100040824309 | ecoaxstk = 0 | edh = 29.6189337161534 | epot = -1150.55036926198 | etot = -868.371592689615
-20600  ekin = 137.68935435908 |  erot = 131.873437899646 | edyn = 269.562792258727 | ebond = 43.1220350933885 | eexcv = 0 | estk = -819.258341322381 | ehbond = -263.436963468843 | exstk = -134.356946455742 | ecoaxstk = 0 | edh = 29.5781620660062 | epot = -1144.35205408757 | etot = -874.789261828844
-20700  ekin = 140.297142615239 |  erot = 148.964053017554 | edyn = 289.261195632793 | ebond = 42.6883538758006 | eexcv = 0 | estk = -808.930395342566 | ehbond = -290.911224094548 | exstk = -133.93267686336 | ecoaxstk = 0 | edh = 29.5444342040972 | epot = -1161.54150822058 | etot = -872.280312587782
-20800  ekin = 131.047804303172 |  erot = 139.671257682862 | edyn = 270.719061986034 | ebond = 48.9768444649732 | eexcv = 0 | estk = -807.449516189594 | ehbond = -285.710639931488 | exstk = -129.949002143306 | ecoaxstk = 0 | edh = 29.4387376535751 | epot = -1144.69357614584 | etot = -873.974514159806
-20900  ekin = 146.137369780378 |  erot = 135.537562596483 | edyn = 281.674932376862 | ebond = 46.1794183702701 | eexcv = 0 | estk = -813.479913979625 | ehbond = -293.4406329555 | exstk = -125.004571089162 | ecoaxstk = 0 | edh = 30.5006208319038 | epot = -1155.24507882211 | etot = -873.570146445252
-21000  ekin = 137.087840329049 |  erot = 126.662312253949 | edyn = 263.750152582998 | ebond = 38.4842454909654 | eexcv = 0 | estk = -809.27488601966 | ehbond = -279.732916417143 | exstk = -142.418899717143 | ecoaxstk = 0 | edh = 30.3965768183153 | epot = -1162.54587984467 | etot = -898.795727261667
-21100  ekin = 133.383756451204 |  erot = 139.83731165552 | edyn = 273.221068106724 | ebond = 36.1605699954595 | eexcv = 0.183571693475461 | estk = -834.70282198013 | ehbond = -295.233269969429 | exstk = -129.082908201168 | ecoaxstk = 0 | edh = 30.3553299610607 | epot = -1192.31952850073 | etot = -919.098460394007
-21200  ekin = 126.610721226554 |  erot = 130.751935700589 | edyn = 257.362656927143 | ebond = 28.8678570534915 | eexcv = 0 | estk = -838.999789247576 | ehbond = -300.347294578978 | exstk = -124.281473934747 | ecoaxstk = 0 | edh = 30.8852271446041 | epot = -1203.8754735632 | etot = -946.512816636062
-21300  ekin = 125.841356837202 |  erot = 136.877957071029 | edyn = 262.719313908231 | ebond = 32.9247128813385 | eexcv = 0 | estk = -832.081213632623 | ehbond = -295.226934518124 | exstk = -132.783823731785 | ecoaxstk = 0 | edh = 30.6173910651381 | epot = -1196.54986793606 | etot = -933.830554027825
-21400  ekin = 121.339280895385 |  erot = 131.370544329189 | edyn = 252.709825224574 | ebond = 44.0082466359207 | eexcv = 0 | estk = -824.307722852604 | ehbond = -274.947927304268 | exstk = -137.059074138325 | ecoaxstk = 0 | edh = 30.5782366338725 | epot = -1161.7282410254 | etot = -909.018415800831
-21500  ekin = 130.226539079789 |  erot = 136.452524526502 | edyn = 266.67906360629 | ebond = 35.9779023570325 | eexcv = 0 | estk = -832.155406769724 | ehbond = -292.380333579153 | exstk = -134.058963643404 | ecoaxstk = 0 | edh = 30.0311327526985 | epot = -1192.58566888255 | etot = -925.906605276259
-21600  ekin = 125.371419967815 |  erot = 133.091415275749 | edyn = 258.462835243564 | ebond = 39.4524326563465 | eexcv = 0 | estk = -838.784347339115 | ehbond = -282.870385617442 | exstk = -137.411147248961 | ecoaxstk = 0 | edh = 30.5534058633042 | epot = -1189.06004168587 | etot = -930.597206442303
-21700  ekin = 127.449700458274 |  erot = 131.471618329561 | edyn = 258.921318787834 | ebond = 39.67134266302 | eexcv = 0 | estk = -815.206372276007 | ehbond = -297.639417497137 | exstk = -139.193450768051 | ecoaxstk = 0 | edh = 30.6775264921876 | epot = -1181.69037138599 | etot = -922.769052598153
-21800  ekin = 125.041563433588 |  erot = 134.945652018783 | edyn = 259.987215452371 | ebond = 38.6882635889606 | eexcv = 0 | estk = -833.614111163799 | ehbond = -266.632204028018 | exstk = -138.337468600507 | ecoaxstk = 0 | edh = 30.7786669620588 | epot = -1169.1168532413 | etot = -909.129637788933
-21900  ekin = 135.284560147961 |  erot = 141.947132037601 | edyn = 277.231692185561 | ebond = 42.7904070349241 | eexcv = 0 | estk = -837.84909248795 | ehbond = -294.411330362796 | exstk = -134.334091521818 | ecoaxstk = 0 | edh = 30.7628665791172 | epot = -1193.04124075852 | etot = -915.809548572961
-22000  ekin = 130.012664324934 |  erot = 128.721522529307 | edyn = 258.734186854241 | ebond = 40.2873570751679 | eexcv = 0 | estk = -831.3207564748 | ehbond = -277.97119352743 | exstk = -145.726912576975 | ecoaxstk = 0 | edh = 30.8306704433327 | epot = -1183.9008350607 | etot = -925.166648206464
-22100  ekin = 133.713657366902 |  erot = 129.96825734175 | edyn = 263.681914708652 | ebond = 43.6721292944862 | eexcv = 0 | estk = -820.27731729899 | ehbond = -281.400028412338 | exstk = -146.685870352224 | ecoaxstk = 0 | edh = 30.5445927453384 | epot = -1174.14649402373 | etot = -910.464579315075
-22200  ekin = 143.526159094399 |  erot = 118.037496221717 | edyn = 261.563655316115 | ebond = 36.4349536681961 | eexcv = 0 | estk = -828.500454525346 | ehbond = -282.626471263494 | exstk = -148.963828420919 | ecoaxstk = 0 | edh = 29.8308869001996 | epot = -1193.82491364136 | etot = -932.261258325248
-22300  ekin = 122.179098783791 |  erot = 142.866677275936 | edyn = 265.045776059727 | ebond = 32.8003307929419 | eexcv = 0 | estk = -817.034727256825 | ehbond = -281.804195063375 | exstk = -145.65122068255 | ecoaxstk = 0 | edh = 30.4497194230916 | epot = -1181.24009278672 | etot = -916.19431672699
-22400  ekin = 130.267633832535 |  erot = 127.683713702758 | edyn = 257.951347535293 | ebond = 40.9938307028963 | eexcv = 0 | estk = -796.454524931429 | ehbond = -271.202212034415 | exstk = -149.423569651924 | ecoaxstk = 0 | edh = 29.7496590537237 | epot = -1146.33681686115 | etot = -888.385469325855
-22500  ekin = 132.244459856431 |  erot = 134.352544691276 | edyn = 266.597004547707 | ebond = 50.1254818610383 | eexcv = 0 | estk = -822.226596749899 | ehbond = -272.018226455297 | exstk = -149.322481240333 | ecoaxstk = 0 | edh = 30.2391188111324 | epot = -1163.20270377336 | etot = -896.605699225652
-22600  ekin = 129.639241139331 |  erot = 136.714199467077 | edyn = 266.353440606408 | ebond = 41.612546602317 | eexcv = 0.81491477776724 | estk = -815.842776324969 | ehbond = -266.702410322983 | exstk = -149.099856068742 | ecoaxstk = 0 | edh = 30.3694143584186 | epot = -1158.84816697819 | etot = -892.494726371784
-22700  ekin = 132.180247528953 |  erot = 130.553276740734 | edyn = 262.733524269687 | ebond = 37.1211595586472 | eexcv = 0 | estk = -819.983789006631 | ehbond = -284.789335544251 | exstk = -150.891356507567 | ecoaxstk = 0 | edh = 30.4413289834313 | epot = -1188.10199251637 | etot = -925.368468246684
-22800  ekin = 127.123160094491 |  erot = 116.820201938989 | edyn = 243.94336203348 | ebond = 47.5091865303345 | eexcv = 0 | estk = -830.511686050797 | ehbond = -278.879912150861 | exstk = -133.382803242901 | ecoaxstk = 0 | edh = 30.6455859506951 | epot = -1164.61962896353 | etot = -920.676266930049
-22900  ekin = 121.910368470106 |  erot = 129.781936722751 | edyn = 251.692305192858 | ebond = 40.8696000492984 | eexcv = 0 | estk = -840.728693598811 | ehbond = -265.853452086168 | exstk = -147.499899065287 | ecoaxstk = 0 | edh = 30.519334510671 | epot = -1182.6931101903 | etot = -931.000804997439
-23000  ekin = 123.081992195164 |  erot = 126.51889159895 | edyn = 249.600883794113 | ebond = 41.700677177428 | eexcv = 0 | estk = -819.13020680547 | ehbond = -296.477134006801 | exstk = -153.312508737124 | ecoaxstk = 0 | edh = 30.1368299445904 | epot = -1197.08234242738 | etot = -947.481458633264
-23100  ekin = 128.807608327013 |  erot = 140.202102740678 | edyn = 269.009711067691 | ebond = 36.5818313266209 | eexcv = 0 | estk = -838.708434984168 | ehbond = -302.34039706065 | exstk = -147.40379838835 | ecoaxstk = 0 | edh = 30.2625629526335 | epot = -1221.60823615391 | etot = -952.598525086222
-23200  ekin = 120.064722876755 |  erot = 122.324336735678 | edyn = 242.389059612433 | ebond = 39.8720815591117 | eexcv = 0 | estk = -823.418342898613 | ehbond = -288.57587041053 | exstk = -147.140671889523 | ecoaxstk = 0 | edh = 30.7024085916974 | epot = -1188.56039504786 | etot = -946.171335435425
-23300  ekin = 114.736833026348 |  erot = 153.139592864823 | edyn = 267.876425891171 | ebond = 40.0574192451856 | eexcv = 0.347719994991055 | estk = -811.451093514293 | ehbond = -286.643290167263 | exstk = -142.688501144184 | ecoaxstk = 0 | edh = 30.4732402375067 | epot = -1169.90450534806 | etot = -902.028079456886
-23400  ekin = 125.583512858815 |  erot = 145.734278288116 | edyn = 271.317791146931 | ebond = 53.4344960174004 | eexcv = 0.074747553552772 | estk = -808.671527135904 | ehbond = -276.825186406421 | exstk = -143.661088375065 | ecoaxstk = 0 | edh = 29.8678839045271 | epot = -1145.78067444191 | etot = -874.462883294979
-23500  ekin = 124.712512780275 |  erot = 133.089322560518 | edyn = 257.801835340794 | ebond = 38.3776594570563 | eexcv = 0 | estk = -810.548995981866 | ehbond = -289.510291269094 | exstk = -143.797180947029 | ecoaxstk = 0 | edh = 30.2427470808018 | epot = -1175.23606166013 | etot = -917.434226319337
-23600  ekin = 133.401316456928 |  erot = 123.434333987324 | edyn = 256.835650444252 | ebond = 38.278816345755 | eexcv = 0 | estk = -811.865409961886 | ehbond = -279.84874025916 | exstk = -145.547488300436 | ecoaxstk = 0 | edh = 30.052985653063 | epot = -1168.92983652266 | etot = -912.094186078412
-23700  ekin = 136.148060928895 |  erot = 122.444479751929 | edyn = 258.592540680824 | ebond = 43.7095377039186 | eexcv = 0 | estk = -819.548735926414 | ehbond = -286.200608454123 | exstk = -147.384201564827 | ecoaxstk = 0 | edh = 29.7467428478729 | epot = -1179.67726539357 | etot = -921.084724712749
-23800  ekin = 130.081608953807 |  erot = 128.767439995209 | edyn = 258.849048949016 | ebond = 48.3373525194783 | eexcv = 0 | estk = -814.101389469836 | ehbond = -291.217359427578 | exstk = -139.690392290575 | ecoaxstk = 0 | edh = 30.2815995061927 | epot = -1166.39018916232 | etot = -907.541140213302
-23900  ekin = 135.999580780195 |  erot = 115.984255155744 | edyn = 251.983835935939 | ebond = 41.5285658331134 | eexcv = 0 | estk = -797.587698694553 | ehbond = -275.792693787927 | exstk = -136.57094885244 | ecoaxstk = 0 | edh = 30.3819371298372 | epot = -1138.04083837197 | etot = -886.05700243603
-24000  ekin = 138.907010172301 |  erot = 144.508198977563 | edyn = 283.415209149864 | ebond = 41.993940330801 | eexcv = 0 | estk = -827.733506160691 | ehbond = -280.252492288365 | exstk = -146.849796474704 | ecoaxstk = 0 | edh = 30.5421579121199 | epot = -1182.29969668084 | etot = -898.884487530976
-24100  ekin = 143.888617679012 |  erot = 135.862712617079 | edyn = 279.751330296091 | ebond = 38.6468900629743 | eexcv = 0 | estk = -825.889251172451 | ehbond = -275.411094686125 | exstk = -149.20881381114 | ecoaxstk = 0 | edh = 30.3948424656502 | epot = -1181.46742714109 | etot = -901.716096845
-24200  ekin = 129.716981118524 |  erot = 133.218145309465 | edyn = 262.93512642799 | ebond = 36.5730396268006 | eexcv = 0 | estk = -825.744354037814 | ehbond = -269.678358820141 | exstk = -143.461185219511 | ecoaxstk = 0 | edh = 30.2023116016045 | epot = -1172.10854684906 | etot = -909.173420421072
-24300  ekin = 122.309843836561 |  erot = 136.087609722697 | edyn = 258.397453559258 | ebond = 36.9732001633752 | eexcv = 0 | estk = -825.925536010477 | ehbond = -280.698901303297 | exstk = -145.898806265808 | ecoaxstk = 0 | edh = 30.6684181584339 | epot = -1184.88162525777 | etot = -926.484171698515
-24400  ekin = 140.896590596322 |  erot = 140.223629834235 | edyn = 281.120220430557 | ebond = 36.5578790197666 | eexcv = 0.0238780918005758 | estk = -827.452276151811 | ehbond = -269.425464169316 | exstk = -146.604596928509 | ecoaxstk = 0 | edh = 31.6947050767002 | epot = -1175.20587506137 | etot = -894.085654630812
-24500  ekin = 132.407697317276 |  erot = 142.962862289778 | edyn = 275.370559607053 | ebond = 45.2073275574303 | eexcv = 0 | estk = -812.472156516768 | ehbond = -282.057043212981 | exstk = -143.609956931557 | ecoaxstk = 0 | edh = 31.1789214369935 | epot = -1161.75290766688 | etot = -886.382348059828
-24600  ekin = 144.304642836364 |  erot = 138.035685231875 | edyn = 282.34032806824 | ebond = 33.3580060071955 | eexcv = 1.15331214643475 | estk = -808.180514315763 | ehbond = -299.84009706426 | exstk = -143.830225898112 | ecoaxstk = 0 | edh = 30.6688661404012 | epot = -1186.6706529841 | etot = -904.330324915864
-24700  ekin = 138.72167755905 |  erot = 125.526921866429 | edyn = 264.248599425479 | ebond = 47.9212853525652 | eexcv = 0 | estk = -808.593857757701 | ehbond = -269.290281005845 | exstk = -149.127037189318 | ecoaxstk = 0 | edh = 30.3012119654124 | epot = -1148.78867863489 | etot = -884.540079209407
-24800  ekin = 135.435968674151 |  erot = 139.775174993915 | edyn = 275.211143668066 | ebond = 47.6162751071952 | eexcv = 0 | estk = -821.15015968019 | ehbond = -285.092474284392 | exstk = -146.497559889673 | ecoaxstk = 0 | edh = 29.7829100173672 | epot = -1175.34100872969 | etot = -900.129865061626
-24900  ekin = 138.025605178263 |  erot = 125.097188541953 | edyn = 263.122793720216 | ebond = 41.8513057936453 | eexcv = 0 | estk = -816.344959300606 | ehbond = -286.321115401638 | exstk = -130.280619613615 | ecoaxstk = 0 | edh = 30.5756410585347 | epot = -1160.51974746368 | etot = -897.396953743463
-25000  ekin = 139.897080172568 |  erot = 126.535398825362 | edyn = 266.432478997931 | ebond = 43.8511116886783 | eexcv = 0 | estk = -818.670462621419 | ehbond = -288.130987197234 | exstk = -135.374627976645 | ecoaxstk = 0 | edh = 30.1554628861116 | epot = -1168.16950322051 | etot = -901.737024222578
-25100  ekin = 146.176683058789 |  erot = 135.668836718898 | edyn = 281.845519777686 | ebond = 43.2693604738133 | eexcv = 0 | estk = -800.04643354846 | ehbond = -291.442368055006 | exstk = -153.184296281831 | ecoaxstk = 0 | edh = 29.1333487520373 | epot = -1172.27038865945 | etot = -890.424868881761
-25200  ekin = 143.976359903876 |  erot = 141.966100295707 | edyn = 285.942460199583 | ebond = 37.1167854944266 | eexcv = 0 | estk = -817.084453156856 | ehbond = -284.219688126088 | exstk = -144.485844481507 | ecoaxstk = 0 | edh = 29.1742863827745 | epot = -1179.49891388725 | etot = -893.556453687667
-25300  ekin = 140.011686122308 |  erot = 130.35758686895 | edyn = 270.369272991257 | ebond = 38.5828326875587 | eexcv = 0 | estk = -810.1710298422 | ehbond = -296.836380690536 | exstk = -139.319262610121 | ecoaxstk = 0 | edh = 29.3520514641416 | epot = -1178.39178899116 | etot = -908.0225159999
-25400  ekin = 138.106460476745 |  erot = 115.527127250404 | edyn = 253.633587727149 | ebond = 39.5398491305816 | eexcv = 0 | estk = -812.579300394354 | ehbond = -294.75145617361 | exstk = -145.253621765563 | ecoaxstk = 0 | edh = 29.1575651153707 | epot = -1183.88696408757 | etot = -930.253376360425
-25500  ekin = 136.519221247332 |  erot = 134.080653755498 | edyn = 270.599875002829 | ebond = 35.1962491890234 | eexcv = 0 | estk = -824.844167775319 | ehbond = -284.294364430876 | exstk = -136.964337977247 | ecoaxstk = 0 | edh = 29.8903037011791 | epot = -1181.01631729324 | etot = -910.41644229041
-25600  ekin = 137.480582780499 |  erot = 139.484263067296 | edyn = 276.964845847795 | ebond = 37.848283757819 | eexcv = 0 | estk = -827.428944724034 | ehbond = -285.313707958724 | exstk = -128.09699214917 | ecoaxstk = 0 | edh = 30.2133209414001 | epot = -1172.77804013271 | etot = -895.813194284914
-25700  ekin = 137.367913568671 |  erot = 118.492902808596 | edyn = 255.860816377267 | ebond = 36.6468587293461 | eexcv = 0 | estk = -834.520808056955 | ehbond = -270.614146154649 | exstk = -147.978705846162 | ecoaxstk = 0 | edh = 30.3107635592742 | epot = -1186.15603776915 | etot = -930.295221391878
-25800  ekin = 136.327684342118 |  erot = 134.636186307163 | edyn = 270.963870649282 | ebond = 45.5269919953287 | eexcv = 0 | estk = -832.318073450895 | ehbond = -290.196602959566 | exstk = -145.844551723768 | ecoaxstk = 0 | edh = 30.2259903676591 | epot = -1192.60624577124 | etot = -921.642375121959
-25900  ekin = 124.615970360368 |  erot = 124.461510309877 | edyn = 249.077480670245 | ebond = 37.8422244119271 | eexcv = 0 | estk = -810.199326433493 | ehbond = -279.36560110081 | exstk = -139.695526565501 | ecoaxstk = 0 | edh = 29.9541585672307 | epot = -1161.46407112065 | etot = -912.386590450401
-26000  ekin = 152.469392326453 |  erot = 136.767670758656 | edyn = 289.237063085109 | ebond = 34.2244907100891 | eexcv = 0 | estk = -832.81530192815 | ehbond = -276.805404954662 | exstk = -142.048747049975 | ecoaxstk = 0 | edh = 30.2267524350408 | epot = -1187.21821078766 | etot = -897.981147702548
-26100  ekin = 129.314080362291 |  erot = 127.075875801306 | edyn = 256.389956163596 | ebond = 40.3917530445862 | eexcv = 1.09571237399286 | estk = -822.65513926406 | ehbond = -272.470595310569 | exstk = -139.05226239589 | ecoaxstk = 0 | edh = 30.53254306425 | epot = -1162.15798848769 | etot = -905.768032324094
-26200  ekin = 129.958009298678 |  erot = 136.166370907538 | edyn = 266.124380206216 | ebond = 47.9446493844346 | eexcv = 0 | estk = -830.286832707932 | ehbond = -285.714388192947 | exstk = -139.877191591987 | ecoaxstk = 0 | edh = 30.5654735430562 | epot = -1177.36828956538 | etot = -911.24390935916
-26300  ekin = 127.106220837887 |  erot = 137.588093450113 | edyn = 264.694314287999 | ebond = 41.8243386846398 | eexcv = 0 | estk = -840.673111316019 | ehbond = -284.955907077919 | exstk = -128.84734225086 | ecoaxstk = 0 | edh = 30.5363982097067 | epot = -1182.11562375045 | etot = -917.421309462452
-26400  ekin = 122.130246741379 |  erot = 134.077393724044 | edyn = 256.207640465422 | ebond = 40.5471596819027 | eexcv = 0 | estk = -824.655077024305 | ehbond = -286.754849486441 | exstk = -126.960011014997 | ecoaxstk = 0 | edh = 30.9789468575604 | epot = -1166.84383098628 | etot = -910.636190520858
-26500  ekin = 132.8454221826 |  erot = 132.922269739203 | edyn = 265.767691921803 | ebond = 38.409759118858 | eexcv = 0 | estk = -817.973180869412 | ehbond = -290.592264201068 | exstk = -131.699732898043 | ecoaxstk = 0 | edh = 30.9031827898131 | epot = -1170.95223605985 | etot = -905.184544138049
-26600  ekin = 138.067369015912 |  erot = 135.403526727013 | edyn = 273.470895742926 | ebond = 41.5228188635478 | eexcv = 0 | estk = -826.531402462265 | ehbond = -295.139890023688 | exstk = -139.952834046329 | ecoaxstk = 0 | edh = 30.6820056185989 | epot = -1189.41930205014 | etot = -915.94840630721
-26700  ekin = 124.982718815317 |  erot = 132.338541754661 | edyn = 257.321260569978 | ebond = 40.5104167886545 | eexcv = 0 | estk = -829.18054146114 | ehbond = -291.590597783938 | exstk = -131.648904618413 | ecoaxstk = 0 | edh = 31.1952450870191 | epot = -1180.71438198782 | etot = -923.393121417839
-26800  ekin = 120.101659278535 |  erot = 124.435572970881 | edyn = 244.537232249416 | ebond = 39.7101371417429 | eexcv = 0 | estk = -832.183035038756 | ehbond = -266.747911932692 | exstk = -124.940854139852 | ecoaxstk = 0 | edh = 31.630575965749 | epot = -1152.53108800381 | etot = -907.993855754392
-26900  ekin = 126.168997145415 |  erot = 133.038230586985 | edyn = 259.2072277324 | ebond = 47.9641255571042 | eexcv = 0 | estk = -840.681466741548 | ehbond = -288.640307533109 | exstk = -126.473513760567 | ecoaxstk = 0 | edh = 31.1726931113014 | epot = -1176.65846936682 | etot = -917.451241634419
-27000  ekin = 122.267186806846 |  erot = 134.960885682076 | edyn = 257.228072488922 | ebond = 50.8422958148931 | eexcv = 0 | estk = -849.130194970747 | ehbond = -281.394518995138 | exstk = -131.463676683464 | ecoaxstk = 0 | edh = 31.5075181066426 | epot = -1179.63857672781 | etot = -922.41050423889
-27100  ekin = 133.531805098999 |  erot = 116.782066122944 | edyn = 250.313871221943 | ebond = 46.4595662378697 | eexcv = 0 | estk = -849.064024665421 | ehbond = -270.42911003616 | exstk = -132.885902547387 | ecoaxstk = 0 | edh = 30.9714972780576 | epot = -1174.94797373304 | etot = -924.634102511098
-27200  ekin = 138.329933690922 |  erot = 123.482956860315 | edyn = 261.812890551237 | ebond = 47.440940770298 | eexcv = 0 | estk = -820.039192589894 | ehbond = -295.689372039684 | exstk = -139.453320360753 | ecoaxstk = 0 | edh = 30.9134506669397 | epot = -1176.82749355309 | etot = -915.014603001857
-27300  ekin = 132.684056674635 |  erot = 136.126144653454 | edyn = 268.810201328089 | ebond = 41.7217795462408 | eexcv = 0 | estk = -824.887617979248 | ehbond = -302.672317925627 | exstk = -140.107701760911 | ecoaxstk = 0 | edh = 30.2293321163331 | epot = -1195.71652600321 | etot = -926.906324675123
-27400  ekin = 138.11818577482 |  erot = 134.063321896232 | edyn = 272.181507671052 | ebond = 32.3647541049216 | eexcv = 0 | estk = -828.007010473289 | ehbond = -279.489062713081 | exstk = -134.973635946602 | ecoaxstk = 0 | edh = 30.1734180308338 | epot = -1179.93153699722 | etot = -907.750029326165
-27500  ekin = 133.222508797444 |  erot = 131.211976166483 | edyn = 264.434484963926 | ebond = 39.1662680588597 | eexcv = 0 | estk = -827.887751186346 | ehbond = -274.29309521894 | exstk = -151.481582629106 | ecoaxstk = 0 | edh = 30.0094732012839 | epot = -1184.48668777425 | etot = -920.052202810322
-27600  ekin = 131.136694183964 |  erot = 134.450490154645 | edyn = 265.587184338609 | ebond = 33.6721513786099 | eexcv = 0 | estk = -820.407931242367 | ehbond = -274.670997291988 | exstk = -144.940023395329 | ecoaxstk = 0 | edh = 29.775013306152 | epot = -1176.57178724492 | etot = -910.984602906314
-27700  ekin = 136.9636207161 |  erot = 132.278368352032 | edyn = 269.241989068132 | ebond = 39.5245844433824 | eexcv = 0 | estk = -840.871646939342 | ehbond = -288.152531583513 | exstk = -140.85828659616 | ecoaxstk = 0 | edh = 29.6554132418403 | epot = -1200.70246743379 | etot = -931.46047836566
-27800  ekin = 118.533359002804 |  erot = 131.291978730863 | edyn = 249.825337733667 | ebond = 48.2301651495071 | eexcv = 0 | estk = -832.974575547504 | ehbond = -256.12502818265 | exstk = -149.587646999132 | ecoaxstk = 0 | edh = 29.7390197398389 | epot = -1160.71806583994 | etot = -910.892728106272
-27900  ekin = 132.060054875871 |  erot = 134.852380160962 | edyn = 266.912435036833 | ebond = 52.881412198526 | eexcv = 0 | estk = -830.05144187911 | ehbond = -292.5219380723 | exstk = -144.803728442489 | ecoaxstk = 0 | edh = 29.6193922899915 | epot = -1184.87630390538 | etot = -917.963868868548
-28000  ekin = 136.455718734669 |  erot = 134.044171906928 | edyn = 270.499890641597 | ebond = 43.718347668711 | eexcv = 0 | estk = -799.371763927243 | ehbond = -294.09862404363 | exstk = -146.017226020568 | ecoaxstk = 0 | edh = 29.620032632253 | epot = -1166.14923369048 | etot = -895.64934304888
-28100  ekin = 145.522722309476 |  erot = 130.874241852769 | edyn = 276.396964162245 | ebond = 41.2068081915249 | eexcv = 0.0165495777974821 | estk = -818.060898576824 | ehbond = -278.477104583258 | exstk = -139.188964546081 | ecoaxstk = 0 | edh = 29.5144864457057 | epot = -1164.98912349114 | etot = -888.592159328891
-28200  ekin = 144.425611323863 |  erot = 126.367176407875 | edyn = 270.792787731738 | ebond = 42.5439808077924 | eexcv = 0 | estk = -840.459612252537 | ehbond = -283.876331346437 | exstk = -141.40921949195 | ecoaxstk = 0 | edh = 29.2054665936702 | epot = -1193.99571568946 | etot = -923.202927957724
-28300  ekin = 113.952181375034 |  erot = 134.047661927669 | edyn = 247.999843302704 | ebond = 46.3967167863949 | eexcv = 0 | estk = -821.247639912882 | ehbond = -280.430974866383 | exstk = -136.362370884974 | ecoaxstk = 0 | edh = 29.4678567963045 | epot = -1162.17641208154 | etot = -914.176568778835
-28400  ekin = 148.932589417971 |  erot = 120.740049793424 | edyn = 269.672639211394 | ebond = 43.8249839739448 | eexcv = 0 | estk = -824.304350090509 | ehbond = -275.341849646756 | exstk = -139.086116098554 | ecoaxstk = 0 | edh = 29.2973751116885 | epot = -1165.60995675018 | etot = -895.937317538791
-28500  ekin = 135.090235988531 |  erot = 141.373514285789 | edyn = 276.46375027432 | ebond = 42.2963473806365 | eexcv = 0 | estk = -806.457974234874 | ehbond = -294.606944592392 | exstk = -132.338406477698 | ecoaxstk = 0 | edh = 28.9749667652314 | epot = -1162.1320111591 | etot = -885.668260884775
-28600  ekin = 144.509166284416 |  erot = 145.308536578092 | edyn = 289.817702862508 | ebond = 38.7437852400365 | eexcv = 0.225242637407205 | estk = -827.2750443872 | ehbond = -281.478696097434 | exstk = -144.609487983913 | ecoaxstk = 0 | edh = 29.2841005962537 | epot = -1185.11009999485 | etot = -895.292397132341
-28700  ekin = 137.193098289002 |  erot = 142.97038075653 | edyn = 280.163479045532 | ebond = 42.1813849024696 | eexcv = 0 | estk = -844.339621267193 | ehbond = -273.03121908909 | exstk = -141.015475374329 | ecoaxstk = 0 | edh = 29.4200299669654 | epot = -1186.78490086118 | etot = -906.621421815645
-28800  ekin = 138.935273859029 |  erot = 126.61903030513 | edyn = 265.554304164159 | ebond = 42.2883781119066 | eexcv = 0 | estk = -816.603189862233 | ehbond = -285.806241499676 | exstk = -139.24710750336 | ecoaxstk = 0 | edh = 29.5102916973423 | epot = -1169.85786905602 | etot = -904.303564891861
-28900  ekin = 130.147912593742 |  erot = 118.500733366929 | edyn = 248.648645960671 | ebond = 40.1465181782126 | eexcv = 0 | estk = -809.448553084946 | ehbond = -264.328249911273 | exstk = -141.457852258467 | ecoaxstk = 0 | edh = 29.7663266132182 | epot = -1145.32181046326 | etot = -896.673164502585
-29000  ekin = 136.014496144672 |  erot = 158.174744822684 | edyn = 294.189240967356 | ebond = 41.1766945035617 | eexcv = 0 | estk = -818.86595023982 | ehbond = -276.961751211728 | exstk = -135.1669812255 | ecoaxstk = 0 | edh = 29.7432685584409 | epot = -1160.07471961505 | etot = -865.885478647689
-29100  ekin = 131.576596186836 |  erot = 135.185054606862 | edyn = 266.761650793698 | ebond = 37.3806453873601 | eexcv = 0 | estk = -814.168329212347 | ehbond = -254.154010455532 | exstk = -134.634727841346 | ecoaxstk = 0 | edh = 29.8441576111037 | epot = -1135.73226451076 | etot = -868.970613717063
-29200  ekin = 146.986316113803 |  erot = 130.958617800229 | edyn = 277.944933914033 | ebond = 51.0431317434217 | eexcv = 0.0138561266824924 | estk = -820.879958535207 | ehbond = -273.395877738976 | exstk = -129.206413737875 | ecoaxstk = 0 | edh = 30.5273108955476 | epot = -1141.89795124641 | etot = -863.953017332374
-29300  ekin = 153.019750214241 |  erot = 126.437368027363 | edyn = 279.457118241604 | ebond = 46.4577924455548 | eexcv = 0.0350994145515202 | estk = -820.701901394836 | ehbond = -279.069435340009 | exstk = -131.488883774224 | ecoaxstk = 0 | edh = 30.4537180215277 | epot = -1154.31361062744 | etot = -874.856492385831
-29400  ekin = 144.870035947992 |  erot = 144.49438585788 | edyn = 289.364421805872 | ebond = 42.9577184660069 | eexcv = 0 | estk = -820.903940608193 | ehbond = -294.647460187905 | exstk = -134.712001361284 | ecoaxstk = 0 | edh = 30.162331414279 | epot = -1177.1433522771 | etot = -887.778930471224
-29500  ekin = 129.747744835592 |  erot = 132.670677510813 | edyn = 262.418422346404 | ebond = 46.0125431014844 | eexcv = 0 | estk = -793.662909170733 | ehbond = -270.487251984082 | exstk = -149.088432255018 | ecoaxstk = 0 | edh = 29.8609965549116 | epot = -1137.36505375344 | etot = -874.946631407033
-29600  ekin = 121.374145498453 |  erot = 139.848929868572 | edyn = 261.223075367025 | ebond = 37.918121734141 | eexcv = 0 | estk = -811.001755816806 | ehbond = -273.875655006711 | exstk = -142.966014584319 | ecoaxstk = 0 | edh = 30.0550346821308 | epot = -1159.87026899156 | etot = -898.647193624539
-29700  ekin = 137.528492661953 |  erot = 124.329888192795 | edyn = 261.858380854748 | ebond = 40.1308351135829 | eexcv = 4.198599370851e-06 | estk = -823.896514962398 | ehbond = -296.321382426159 | exstk = -129.456253598665 | ecoaxstk = 0 | edh = 29.9903872099949 | epot = -1179.55292446505 | etot = -917.694543610297
-29800  ekin = 130.398814382013 |  erot = 120.061735698019 | edyn = 250.460550080033 | ebond = 35.7136896436528 | eexcv = 0 | estk = -788.94163903927 | ehbond = -272.960035558718 | exstk = -147.55536832981 | ecoaxstk = 0 | edh = 29.5525863131547 | epot = -1144.19076697099 | etot = -893.730216890958
-29900  ekin = 139.670652647185 |  erot = 142.974323340486 | edyn = 282.644975987672 | ebond = 39.1803008533366 | eexcv = 0 | estk = -802.110750762074 | ehbond = -281.316677209216 | exstk = -134.534801828223 | ecoaxstk = 0 | edh = 30.4624223980378 | epot = -1148.31950654814 | etot = -865.674530560467
-30000  ekin = 144.538105220359 |  erot = 144.422189555173 | edyn = 288.960294775532 | ebond = 44.8881450765631 | eexcv = 0 | estk = -805.828753081125 | ehbond = -279.793788574364 | exstk = -134.580882711297 | ecoaxstk = 0 | edh = 30.623381872289 | epot = -1144.69189741793 | etot = -855.731602642402
-30100  ekin = 136.249381497724 |  erot = 120.831209853532 | edyn = 257.080591351255 | ebond = 53.951257468061 | eexcv = 0.00340594122776214 | estk = -801.55351963096 | ehbond = -285.156544002535 | exstk = -129.642098351353 | ecoaxstk = 0 | edh = 31.1788289349136 | epot = -1131.21866964065 | etot = -874.138078289391
-30200  ekin = 132.053576492131 |  erot = 135.391206958111 | edyn = 267.444783450242 | ebond = 38.5348446014982 | eexcv = 0 | estk = -807.607720158026 | ehbond = -270.785425762137 | exstk = -129.401454382992 | ecoaxstk = 0 | edh = 30.9742278221792 | epot = -1138.28552787948 | etot = -870.840744429235
-30300  ekin = 153.231581707969 |  erot = 137.150916490147 | edyn = 290.382498198116 | ebond = 40.5892275314929 | eexcv = 0 | estk = -813.50369408754 | ehbond = -289.542380751257 | exstk = -141.242587368086 | ecoaxstk = 0 | edh = 30.4584410474484 | epot = -1173.24099362794 | etot = -882.858495429825
-30400  ekin = 145.041795750598 |  erot = 138.427805886706 | edyn = 283.469601637304 | ebond = 36.0488091837699 | eexcv = 0.703917174309789 | estk = -811.402101724738 | ehbond = -280.746935215534 | exstk = -140.612181136047 | ecoaxstk = 0 | edh = 30.5050951857118 | epot = -1165.50339653253 | etot = -882.033794895224
-30500  ekin = 156.897152781354 |  erot = 127.423470710857 | edyn = 284.320623492211 | ebond = 32.9214670039836 | eexcv = 0 | estk = -822.721056171164 | ehbond = -273.470611154039 | exstk = -139.86203272379 | ecoaxstk = 0 | edh = 30.8816056534053 | epot = -1172.2506273916 | etot = -887.930003899393
-30600  ekin = 139.847050510453 |  erot = 137.056856456409 | edyn = 276.903906966862 | ebond = 41.0052593608052 | eexcv = 0 | estk = -814.635669362007 | ehbond = -259.82412282358 | exstk = -141.663072659203 | ecoaxstk = 0 | edh = 31.5789745004061 | epot = -1143.53863098358 | etot = -866.634724016717
-30700  ekin = 149.702047938188 |  erot = 138.576961252173 | edyn = 288.279009190361 | ebond = 47.6311565225041 | eexcv = 0 | estk = -841.318199403308 | ehbond = -271.890278110865 | exstk = -135.612086892585 | ecoaxstk = 0 | edh = 31.3187525744013 | epot = -1169.87065530985 | etot = -881.591646119493
-30800  ekin = 122.576364812447 |  erot = 139.658227559088 | edyn = 262.234592371534 | ebond = 43.3552789908329 | eexcv = 0 | estk = -818.858384117232 | ehbond = -276.62822560339 | exstk = -139.702198838046 | ecoaxstk = 0 | edh = 31.2591460895076 | epot = -1160.57438347833 | etot = -898.339791106793
-30900  ekin = 128.691520278095 |  erot = 141.528875425974 | edyn = 270.220395704069 | ebond = 47.1286265623577 | eexcv = 0 | estk = -826.194297226959 | ehbond = -274.332415649627 | exstk = -140.951415608561 | ecoaxstk = 0 | edh = 30.9079459797449 | epot = -1163.44155594304 | etot = -893.221160238976
-31000  ekin = 142.258206365318 |  erot = 130.182557498621 | edyn = 272.44076386394 | ebond = 42.2628897950505 | eexcv = 0 | estk = -820.736227911216 | ehbond = -274.112894609739 | exstk = -138.201223005627 | ecoaxstk = 0 | edh = 30.6895008443371 | epot = -1160.09795488719 | etot = -887.657191023255
-31100  ekin = 126.336305595389 |  erot = 133.84225653953 | edyn = 260.178562134919 | ebond = 36.030265979575 | eexcv = 0 | estk = -828.76946176502 | ehbond = -272.10258034559 | exstk = -141.017876075619 | ecoaxstk = 0 | edh = 30.8357463738011 | epot = -1175.02390583285 | etot = -914.845343697934
-31200  ekin = 131.112511668381 |  erot = 136.080273245162 | edyn = 267.192784913543 | ebond = 48.5808587262448 | eexcv = 0 | estk = -822.040756802472 | ehbond = -271.080100097108 | exstk = -139.695250961457 | ecoaxstk = 0 | edh = 30.8268517304308 | epot = -1153.40839740436 | etot = -886.215612490818
-31300  ekin = 146.899627830277 |  erot = 133.847943584942 | edyn = 280.747571415219 | ebond = 35.6733291112628 | eexcv = 0 | estk = -838.576025804949 | ehbond = -277.630059728751 | exstk = -130.424550880323 | ecoaxstk = 0 | edh = 31.1306997027885 | epot = -1179.82660759997 | etot = -899.079036184753
-31400  ekin = 141.246591486869 |  erot = 145.873774150884 | edyn = 287.120365637753 | ebond = 38.1026674621325 | eexcv = 0 | estk = -831.190899211975 | ehbond = -272.296241343856 | exstk = -139.264446875565 | ecoaxstk = 0 | edh = 31.4121233342343 | epot = -1173.23679663503 | etot = -886.116430997275
-31500  ekin = 137.8762179898 |  erot = 140.147630227717 | edyn = 278.023848217517 | ebond = 39.7796637234317 | eexcv = 0 | estk = -836.701493434263 | ehbond = -270.661459196273 | exstk = -142.22331159013 | ecoaxstk = 0 | edh = 31.9449385730608 | epot = -1177.86166192417 | etot = -899.837813706658
-31600  ekin = 135.144352316495 |  erot = 137.814444268994 | edyn = 272.958796585489 | ebond = 45.6473313451812 | eexcv = 0 | estk = -832.027227705596 | ehbond = -289.566524876705 | exstk = -132.735617858024 | ecoaxstk = 0 | edh = 32.8622240545528 | epot = -1175.81981504059 | etot = -902.861018455102
-31700  ekin = 119.097433055211 |  erot = 136.903913036497 | edyn = 256.001346091708 | ebond = 39.8696583864272 | eexcv = 0 | estk = -826.909731527934 | ehbond = -270.573652943455 | exstk = -139.037478090987 | ecoaxstk = 0 | edh = 32.7116257555285 | epot = -1163.93957842042 | etot = -907.938232328711
-31800  ekin = 129.04835741527 |  erot = 121.122798028783 | edyn = 250.171155444054 | ebond = 50.8497332425064 | eexcv = 0 | estk = -828.795345293616 | ehbond = -278.654069529185 | exstk = -136.458377184269 | ecoaxstk = 0 | edh = 32.4904766057937 | epot = -1160.56758215877 | etot = -910.396426714716
-31900  ekin = 130.116585404013 |  erot = 136.827605921211 | edyn = 266.944191325224 | ebond = 45.5071732342451 | eexcv = 0 | estk = -834.636664092361 | ehbond = -281.885301029541 | exstk = -133.298806557876 | ecoaxstk = 0 | edh = 32.3581663410356 | epot = -1171.9554321045 | etot = -905.011240779273
-32000  ekin = 137.037176483227 |  erot = 137.500760851931 | edyn = 274.537937335157 | ebond = 45.6924985568973 | eexcv = 0.133508605379541 | estk = -838.077221351893 | ehbond = -286.207839019525 | exstk = -139.619374541308 | ecoaxstk = 0 | edh = 32.6441354867999 | epot = -1185.43429226365 | etot = -910.896354928492
-32100  ekin = 130.994783727997 |  erot = 115.647115313667 | edyn = 246.641899041664 | ebond = 42.5765502729293 | eexcv = 0 | estk = -822.429091686111 | ehbond = -279.521616935633 | exstk = -136.639932771225 | ecoaxstk = 0 | edh = 31.8318446314184 | epot = -1164.18224648862 | etot = -917.540347446957
-32200  ekin = 122.141038230159 |  erot = 133.479071862775 | edyn = 255.620110092934 | ebond = 41.7952195854303 | eexcv = 0 | estk = -811.821303438677 | ehbond = -280.673180532678 | exstk = -136.80950332503 | ecoaxstk = 0 | edh = 31.4993364465754 | epot = -1156.00943126438 | etot = -900.389321171446
-32300  ekin = 140.234861294954 |  erot = 119.916730279533 | edyn = 260.151591574487 | ebond = 41.0656828923754 | eexcv = 0 | estk = -828.874917127269 | ehbond = -271.169015843685 | exstk = -136.716356959231 | ecoaxstk = 0 | edh = 31.5158332304292 | epot = -1164.17877380738 | etot = -904.027182232894
-32400  ekin = 121.756601933582 |  erot = 125.807959961899 | edyn = 247.564561895482 | ebond = 36.1949320984504 | eexcv = 0 | estk = -842.137007861285 | ehbond = -270.154557172201 | exstk = -135.63337899356 | ecoaxstk = 0 | edh = 31.9929678191392 | epot = -1179.73704410946 | etot = -932.172482213975
-32500  ekin = 129.491725418783 |  erot = 140.181251430555 | edyn = 269.672976849338 | ebond = 38.7434856135906 | eexcv = 0 | estk = -836.869892499867 | ehbond = -278.993818143013 | exstk = -136.841014161643 | ecoaxstk = 0 | edh = 31.7501460256979 | epot = -1182.21109316523 | etot = -912.538116315897
-32600  ekin = 128.825972447291 |  erot = 130.695965913424 | edyn = 259.521938360715 | ebond = 35.7699424245123 | eexcv = 0 | estk = -808.183110187007 | ehbond = -287.756861115443 | exstk = -134.693520564928 | ecoaxstk = 0 | edh = 31.7861752681468 | epot = -1163.07737417472 | etot = -903.555435814005
-32700  ekin = 131.110604289629 |  erot = 127.308352530075 | edyn = 258.418956819704 | ebond = 42.7248782017933 | eexcv = 0.352008251057329 | estk = -826.54952781181 | ehbond = -280.153616706992 | exstk = -139.042899845854 | ecoaxstk = 0 | edh = 31.3743289936787 | epot = -1171.29482891813 | etot = -912.875872098421
-32800  ekin = 129.653073336871 |  erot = 126.067544482304 | edyn = 255.720617819175 | ebond = 38.1947164405178 | eexcv = 0 | estk = -821.103942311839 | ehbond = -287.432537223204 | exstk = -141.146947707892 | ecoaxstk = 0 | edh = 31.6211889378989 | epot = -1179.86752186452 | etot = -924.146904045343
-32900  ekin = 126.385791701658 |  erot = 140.519796156809 | edyn = 266.905587858467 | ebond = 47.6760551014156 | eexcv = 0 | estk = -808.989389605254 | ehbond = -294.76711618968 | exstk = -136.188294260822 | ecoaxstk = 0 | edh = 31.6279500657908 | epot = -1160.64079488855 | etot = -893.735207030083
-33000  ekin = 134.115381877587 |  erot = 133.250493470005 | edyn = 267.365875347591 | ebond = 35.4533884839905 | eexcv = 0 | estk = -808.351277765136 | ehbond = -287.866367584491 | exstk = -136.896476797808 | ecoaxstk = 0 | edh = 31.7983887726731 | epot = -1165.86234489077 | etot = -898.49646954318
-33100  ekin = 128.41778955601 |  erot = 120.135088644983 | edyn = 248.552878200993 | ebond = 39.3306805616869 | eexcv = 0 | estk = -806.398513457434 | ehbond = -283.007788592535 | exstk = -135.008135417742 | ecoaxstk = 0 | edh = 31.8938545432385 | epot = -1153.18990236279 | etot = -904.637024161793
-33200  ekin = 132.5515450197 |  erot = 115.570508080464 | edyn = 248.122053100164 | ebond = 49.8013022536012 | eexcv = 0 | estk = -821.294959837438 | ehbond = -301.460301527441 | exstk = -130.908689041238 | ecoaxstk = 0 | edh = 31.7937051409555 | epot = -1172.06894301156 | etot = -923.946889911396
-33300  ekin = 136.533492592454 |  erot = 124.98884097923 | edyn = 261.522333571684 | ebond = 41.679484679264 | eexcv = 0 | estk = -822.885303960586 | ehbond = -292.95948034903 | exstk = -125.642519778567 | ecoaxstk = 0 | edh = 32.0633482851431 | epot = -1167.74447112378 | etot = -906.222137552092
-33400  ekin = 126.655040249993 |  erot = 142.091649996011 | edyn = 268.746690246004 | ebond = 37.0392540978226 | eexcv = 0 | estk = -815.50077253325 | ehbond = -272.568636981991 | exstk = -139.755786050557 | ecoaxstk = 0 | edh = 31.8155221600452 | epot = -1158.97041930793 | etot = -890.223729061926
-33500  ekin = 131.297422285971 |  erot = 117.497981334199 | edyn = 248.79540362017 | ebond = 38.9138902526003 | eexcv = 0 | estk = -807.015796873075 | ehbond = -279.494397673217 | exstk = -135.828707397906 | ecoaxstk = 0 | edh = 32.1674691439972 | epot = -1151.2575425476 | etot = -902.46213892743
-33600  ekin = 130.429675515921 |  erot = 128.709494282343 | edyn = 259.139169798264 | ebond = 40.5393703264081 | eexcv = 0 | estk = -804.129152581407 | ehbond = -279.69531423455 | exstk = -136.490600292722 | ecoaxstk = 0 | edh = 32.0819830367919 | epot = -1147.69371374548 | etot = -888.554543947215
-33700  ekin = 125.487358397823 |  erot = 129.234531995459 | edyn = 254.721890393282 | ebond = 37.1152637397204 | eexcv = 0 | estk = -795.90985689443 | ehbond = -278.394905863555 | exstk = -134.422394722903 | ecoaxstk = 0 | edh = 32.2051772464604 | epot = -1139.40671649471 | etot = -884.684826101424
-33800  ekin = 135.769532096837 |  erot = 137.191953872761 | edyn = 272.961485969598 | ebond = 44.9902745853369 | eexcv = 0 | estk = -804.295779604774 | ehbond = -274.803866150551 | exstk = -138.49187302248 | ecoaxstk = 0 | edh = 31.86808815066 | epot = -1140.73315604181 | etot = -867.77167007221
-33900  ekin = 158.006514981796 |  erot = 134.321817938279 | edyn = 292.328332920074 | ebond = 42.911430248887 | eexcv = 0 | estk = -814.840392952277 | ehbond = -276.326051234355 | exstk = -137.026724217785 | ecoaxstk = 0 | edh = 31.0710792506234 | epot = -1154.21065890491 | etot = -861.882325984833
-34000  ekin = 134.205355876954 |  erot = 144.160587260606 | edyn = 278.36594313756 | ebond = 37.1315938958516 | eexcv = 0 | estk = -804.324380968434 | ehbond = -272.991435584837 | exstk = -140.207964388133 | ecoaxstk = 0 | edh = 30.45934990713 | epot = -1149.93283713842 | etot = -871.566894000863
-34100  ekin = 145.15232102779 |  erot = 132.245053149719 | edyn = 277.397374177508 | ebond = 47.2574198270187 | eexcv = 0 | estk = -820.460238801534 | ehbond = -256.634623166309 | exstk = -143.424313681979 | ecoaxstk = 0 | edh = 30.3630309532599 | epot = -1142.89872486954 | etot = -865.501350692035
-34200  ekin = 137.68416020301 |  erot = 141.334618350983 | edyn = 279.018778553993 | ebond = 44.8799089602195 | eexcv = 0 | estk = -820.43917025445 | ehbond = -259.059680242648 | exstk = -143.959104731768 | ecoaxstk = 0 | edh = 30.6949755615034 | epot = -1147.88307070714 | etot = -868.864292153149
-34300  ekin = 143.57188972171 |  erot = 153.960164509923 | edyn = 297.532054231633 | ebond = 38.0852438986561 | eexcv = 0 | estk = -810.086013536694 | ehbond = -273.955696051469 | exstk = -145.631844630364 | ecoaxstk = 0 | edh = 30.7852154208471 | epot = -1160.80309489902 | etot = -863.271040667391
-34400  ekin = 135.670335448856 |  erot = 121.981940659452 | edyn = 257.652276108308 | ebond = 42.617034298145 | eexcv = 0 | estk = -817.586989601238 | ehbond = -263.135830011251 | exstk = -152.564313075348 | ecoaxstk = 0 | edh = 30.6401699596613 | epot = -1160.02992843003 | etot = -902.377652321724
-34500  ekin = 132.087723040087 |  erot = 117.61801547216 | edyn = 249.705738512247 | ebond = 61.1647630849847 | eexcv = 0.459209515113733 | estk = -824.711379370958 | ehbond = -297.63640973149 | exstk = -139.277953393593 | ecoaxstk = 0 | edh = 30.6757034748071 | epot = -1169.32606642114 | etot = -919.620327908888
-34600  ekin = 124.566018532531 |  erot = 131.505330057254 | edyn = 256.071348589785 | ebond = 38.4447035601408 | eexcv = 0 | estk = -811.302772600086 | ehbond = -269.814966622741 | exstk = -145.280460541658 | ecoaxstk = 0 | edh = 30.7378755377838 | epot = -1157.21562066656 | etot = -901.144272076775
-34700  ekin = 132.192940942888 |  erot = 144.972102658087 | edyn = 277.165043600975 | ebond = 44.657711054038 | eexcv = 0 | estk = -814.479146217185 | ehbond = -291.669467363758 | exstk = -134.780704523449 | ecoaxstk = 0 | edh = 30.9482655885034 | epot = -1165.32334146185 | etot = -888.158297860875
-34800  ekin = 130.361023338694 |  erot = 142.926437572394 | edyn = 273.287460911088 | ebond = 41.4114322436687 | eexcv = 0 | estk = -828.642148868978 | ehbond = -282.666909647354 | exstk = -137.074801407858 | ecoaxstk = 0 | edh = 31.6138848514305 | epot = -1175.35854282909 | etot = -902.071081918002
-34900  ekin = 123.355003603414 |  erot = 137.409878131901 | edyn = 260.764881735314 | ebond = 44.8472620110839 | eexcv = 0 | estk = -831.695910839444 | ehbond = -268.942829613468 | exstk = -142.515547486366 | ecoaxstk = 0 | edh = 31.3426657189718 | epot = -1166.96436020922 | etot = -906.199478473908
-35000  ekin = 149.522232075106 |  erot = 138.83895422788 | edyn = 288.361186302986 | ebond = 41.5840694109194 | eexcv = 0 | estk = -817.833485355935 | ehbond = -298.139568591603 | exstk = -136.105962409553 | ecoaxstk = 0 | edh = 30.5360784461097 | epot = -1179.95886850006 | etot = -891.597682197076
-35100  ekin = 128.35102197751 |  erot = 125.154361348704 | edyn = 253.505383326214 | ebond = 44.3505525275831 | eexcv = 0 | estk = -810.812726377148 | ehbond = -277.090663287954 | exstk = -140.196748962105 | ecoaxstk = 0 | edh = 30.8582627689166 | epot = -1152.89132333071 | etot = -899.385940004493
-35200  ekin = 138.259572513853 |  erot = 135.874854743816 | edyn = 274.134427257669 | ebond = 42.1310932727591 | eexcv = 0 | estk = -837.235004299745 | ehbond = -270.356119570717 | exstk = -140.679356552993 | ecoaxstk = 0 | edh = 30.6628576847285 | epot = -1175.47652946597 | etot = -901.342102208298
-35300  ekin = 129.859036207677 |  erot = 131.05875086749 | edyn = 260.917787075167 | ebond = 49.6278500108138 | eexcv = 0 | estk = -828.005665952607 | ehbond = -280.328675584484 | exstk = -131.137024886709 | ecoaxstk = 0 | edh = 31.1554154325196 | epot = -1158.68810098047 | etot = -897.770313905299
-35400  ekin = 121.630507108227 |  erot = 131.262248126233 | edyn = 252.892755234461 | ebond = 38.7561570908302 | eexcv = 0 | estk = -819.900893506534 | ehbond = -287.085762721906 | exstk = -127.110715328038 | ecoaxstk = 0 | edh = 31.6884905573137 | epot = -1163.65272390833 | etot = -910.759968673873
-35500  ekin = 130.158568188318 |  erot = 124.744225559567 | edyn = 254.902793747885 | ebond = 35.0632885638775 | eexcv = 0 | estk = -833.922976452974 | ehbond = -283.65859381266 | exstk = -135.003742665025 | ecoaxstk = 0 | edh = 31.4940666091482 | epot = -1186.02795775763 | etot = -931.125164009749
-35600  ekin = 132.161608546843 |  erot = 136.538042067638 | edyn = 268.699650614481 | ebond = 45.441537171979 | eexcv = 0 | estk = -827.969115612243 | ehbond = -291.195595863409 | exstk = -136.690725505687 | ecoaxstk = 0 | edh = 31.204641701703 | epot = -1179.20925810766 | etot = -910.509607493176
-35700  ekin = 148.119888955763 |  erot = 133.816979124382 | edyn = 281.936868080145 | ebond = 38.4274491718776 | eexcv = 0 | estk = -818.572378221066 | ehbond = -298.720731767636 | exstk = -142.559672816114 | ecoaxstk = 0 | edh = 30.7026567752726 | epot = -1190.72267685767 | etot = -908.785808777522
-35800  ekin = 138.470270513826 |  erot = 129.229369672055 | edyn = 267.699640185881 | ebond = 41.5234312229629 | eexcv = 0 | estk = -813.080623520324 | ehbond = -286.13681905913 | exstk = -146.242964520213 | ecoaxstk = 0 | edh = 31.382535714668 | epot = -1172.55444016204 | etot = -904.854799976155
-35900  ekin = 139.990174088979 |  erot = 138.548057658056 | edyn = 278.538231747035 | ebond = 40.0794178867548 | eexcv = 0 | estk = -819.552692077093 | ehbond = -285.617134864572 | exstk = -141.021689066197 | ecoaxstk = 0 | edh = 30.8257753687133 | epot = -1175.28632275239 | etot = -896.748091005358
-36000  ekin = 130.666874965902 |  erot = 129.586806449893 | edyn = 260.253681415795 | ebond = 39.3999718221261 | eexcv = 0 | estk = -813.779590763203 | ehbond = -287.492003006075 | exstk = -154.342758760273 | ecoaxstk = 0 | edh = 30.3990308328936 | epot = -1185.81534987453 | etot = -925.561668458737
-36100  ekin = 121.022094259603 |  erot = 146.410617117384 | edyn = 267.432711376988 | ebond = 42.0121257525406 | eexcv = 0 | estk = -832.582178313864 | ehbond = -282.923535201106 | exstk = -144.01875595928 | ecoaxstk = 0 | edh = 30.8945547793327 | epot = -1186.61778894238 | etot = -919.18507756539
-36200  ekin = 113.025950762244 |  erot = 127.567059076995 | edyn = 240.593009839239 | ebond = 46.5867718301126 | eexcv = 0 | estk = -820.860661314943 | ehbond = -266.049785103716 | exstk = -153.687034058091 | ecoaxstk = 0 | edh = 30.6716052471672 | epot = -1163.33910339947 | etot = -922.746093560231
-36300  ekin = 118.975919754149 |  erot = 129.78637727788 | edyn = 248.762297032029 | ebond = 36.3336948443078 | eexcv = 0 | estk = -824.560323942436 | ehbond = -299.665628337328 | exstk = -141.717942384009 | ecoaxstk = 0 | edh = 30.4085470517129 | epot = -1199.20165276775 | etot = -950.439355735723
-36400  ekin = 124.801039219966 |  erot = 131.627968947736 | edyn = 256.429008167702 | ebond = 31.9133255408415 | eexcv = 0 | estk = -816.904352100224 | ehbond = -279.199102154561 | exstk = -150.513906449264 | ecoaxstk = 0 | edh = 30.0968899082492 | epot = -1184.60714525496 | etot = -928.178137087256
-36500  ekin = 113.812345040157 |  erot = 121.149200729342 | edyn = 234.961545769499 | ebond = 47.2807894963579 | eexcv = 0 | estk = -827.757048584864 | ehbond = -284.001740580364 | exstk = -140.803354527771 | ecoaxstk = 0 | edh = 30.4640831742871 | epot = -1174.81727102235 | etot = -939.855725252856
-36600  ekin = 124.347636306104 |  erot = 125.194066299229 | edyn = 249.541702605333 | ebond = 31.529729633305 | eexcv = 0 | estk = -817.054026189871 | ehbond = -294.979823778245 | exstk = -144.252255660024 | ecoaxstk = 0 | edh = 30.3581905994686 | epot = -1194.39818539537 | etot = -944.856482790034
-36700  ekin = 123.68617989098 |  erot = 130.739159667916 | edyn = 254.425339558896 | ebond = 51.4003324831079 | eexcv = 0 | estk = -839.116228960388 | ehbond = -281.983091183117 | exstk = -138.646434113485 | ecoaxstk = 0 | edh = 30.8845029331754 | epot = -1177.46091884071 | etot = -923.035579281812
-36800  ekin = 139.711481354802 |  erot = 131.133210426456 | edyn = 270.844691781258 | ebond = 40.4978114096563 | eexcv = 0 | estk = -833.507709383299 | ehbond = -289.283157566586 | exstk = -137.42501434556 | ecoaxstk = 0 | edh = 30.5386291165859 | epot = -1189.1794407692 | etot = -918.334748987945
-36900  ekin = 128.66007230223 |  erot = 137.624913136514 | edyn = 266.284985438744 | ebond = 41.0939415571942 | eexcv = 0 | estk = -830.470288547696 | ehbond = -300.278764185924 | exstk = -138.506040106184 | ecoaxstk = 0 | edh = 30.6247544962737 | epot = -1197.53639678634 | etot = -931.251411347592
-37000  ekin = 130.759586643272 |  erot = 140.884043866538 | edyn = 271.64363050981 | ebond = 38.0345454990218 | eexcv = 0 | estk = -832.136557278437 | ehbond = -286.968972005724 | exstk = -140.756928093409 | ecoaxstk = 0 | edh = 30.1820353400356 | epot = -1191.64587653851 | etot = -920.002246028703
-37100  ekin = 133.192232175914 |  erot = 137.621931546162 | edyn = 270.814163722076 | ebond = 42.2412110532223 | eexcv = 0 | estk = -828.590465306328 | ehbond = -291.045772095675 | exstk = -138.468356609997 | ecoaxstk = 0 | edh = 30.5418305344756 | epot = -1185.3215524243 | etot = -914.507388702226
-37200  ekin = 144.428662963587 |  erot = 115.558604868771 | edyn = 259.987267832358 | ebond = 46.6156041482786 | eexcv = 0 | estk = -817.405185077418 | ehbond = -307.545081577566 | exstk = -134.113870917986 | ecoaxstk = 0 | edh = 30.2539417685023 | epot = -1182.19459165619 | etot = -922.207323823832
-37300  ekin = 132.53201496791 |  erot = 126.631759915131 | edyn = 259.163774883041 | ebond = 46.2712756066257 | eexcv = 0 | estk = -813.873037886591 | ehbond = -299.636647732143 | exstk = -131.159377326047 | ecoaxstk = 0 | edh = 30.0928007255112 | epot = -1168.30498661265 | etot = -909.141211729604
-37400  ekin = 148.87698295505 |  erot = 122.960866168179 | edyn = 271.837849123229 | ebond = 47.2211850930796 | eexcv = 0 | estk = -828.3157713592 | ehbond = -295.860310163537 | exstk = -149.193127845497 | ecoaxstk = 0 | edh = 30.0629806324081 | epot = -1196.08504364275 | etot = -924.247194519518
-37500  ekin = 125.52448978667 |  erot = 116.965259151874 | edyn = 242.489748938543 | ebond = 30.9161057755831 | eexcv = 0 | estk = -823.669443172334 | ehbond = -272.114298966239 | exstk = -139.068346073478 | ecoaxstk = 0 | edh = 30.5023108589877 | epot = -1173.43367157748 | etot = -930.943922638936
-37600  ekin = 128.706484414503 |  erot = 141.503413068224 | edyn = 270.209897482727 | ebond = 37.3527497329205 | eexcv = 0 | estk = -824.748698328957 | ehbond = -282.956769318029 | exstk = -130.293295415521 | ecoaxstk = 0 | edh = 30.9551220039952 | epot = -1169.69089132559 | etot = -899.480993842864
-37700  ekin = 140.009696097736 |  erot = 138.615560821372 | edyn = 278.625256919108 | ebond = 54.0852258471616 | eexcv = 0 | estk = -840.557897316196 | ehbond = -272.278262436703 | exstk = -144.43130285068 | ecoaxstk = 0 | edh = 30.509205981276 | epot = -1172.67303077514 | etot = -894.047773856033
-37800  ekin = 127.881661565507 |  erot = 146.668467615018 | edyn = 274.550129180525 | ebond = 38.9942315091458 | eexcv = 0 | estk = -820.768779148099 | ehbond = -292.78251206032 | exstk = -140.393585480462 | ecoaxstk = 0 | edh = 30.3375302687867 | epot = -1184.61311491095 | etot = -910.062985730424
-37900  ekin = 133.064176160127 |  erot = 134.272592650001 | edyn = 267.336768810128 | ebond = 30.8807630544771 | eexcv = 0 | estk = -844.325399219105 | ehbond = -273.059974786178 | exstk = -137.174899668298 | ecoaxstk = 0 | edh = 30.9761839769441 | epot = -1192.70332664216 | etot = -925.366557832032
-38000  ekin = 115.432335670811 |  erot = 135.195212979667 | edyn = 250.627548650478 | ebond = 39.3144845976881 | eexcv = 0 | estk = -828.765017906455 | ehbond = -285.731510668506 | exstk = -128.032581256888 | ecoaxstk = 0 | edh = 30.7004569548532 | epot = -1172.51416827931 | etot = -921.88661962883
-38100  ekin = 134.243295985195 |  erot = 144.815313848703 | edyn = 279.058609833898 | ebond = 38.3165081302095 | eexcv = 0 | estk = -851.722803312004 | ehbond = -287.711297572527 | exstk = -129.777851240468 | ecoaxstk = 0 | edh = 30.5701883551521 | epot = -1200.32525563964 | etot = -921.26664580574
-38200  ekin = 138.32249856221 |  erot = 122.59874256925 | edyn = 260.921241131461 | ebond = 54.5468163427817 | eexcv = 0 | estk = -845.047104021641 | ehbond = -277.090527361708 | exstk = -138.070041081556 | ecoaxstk = 0 | edh = 31.2526860595414 | epot = -1174.40817006258 | etot = -913.486928931121
-38300  ekin = 133.579126544512 |  erot = 130.546486288227 | edyn = 264.125612832739 | ebond = 43.1299881993578 | eexcv = 0 | estk = -810.512997035283 | ehbond = -293.819653941406 | exstk = -142.111255452297 | ecoaxstk = 0 | edh = 31.2508168861269 | epot = -1172.0631013435 | etot = -907.937488510762
-38400  ekin = 139.823160852591 |  erot = 133.08821094291 | edyn = 272.911371795501 | ebond = 33.0208602650211 | eexcv = 0 | estk = -834.850576491367 | ehbond = -290.897655324112 | exstk = -132.366100661489 | ecoaxstk = 0 | edh = 31.9744931645874 | epot = -1193.11897904736 | etot = -920.207607251858
-38500  ekin = 139.095775873026 |  erot = 131.96186355782 | edyn = 271.057639430845 | ebond = 41.7640966513196 | eexcv = 0 | estk = -835.961295254715 | ehbond = -278.826902389091 | exstk = -133.21977235272 | ecoaxstk = 0 | edh = 31.6343106944313 | epot = -1174.60956265077 | etot = -903.551923219929
-38600  ekin = 141.316176975114 |  erot = 123.665954254369 | edyn = 264.982131229483 | ebond = 41.5951545858571 | eexcv = 0 | estk = -831.27149514763 | ehbond = -277.509423521674 | exstk = -134.328133378456 | ecoaxstk = 0 | edh = 31.3000953872567 | epot = -1170.21380207465 | etot = -905.231670845163
-38700  ekin = 134.231336425311 |  erot = 134.374827022133 | edyn = 268.606163447444 | ebond = 47.2782070564353 | eexcv = 0 | estk = -826.641409079207 | ehbond = -292.48318063958 | exstk = -126.261540243971 | ecoaxstk = 0 | edh = 30.7655752976797 | epot = -1167.34234760864 | etot = -898.736184161198
-38800  ekin = 129.160645066014 |  erot = 140.168803961495 | edyn = 269.32944902751 | ebond = 47.2583604648276 | eexcv = 1.56646159367159 | estk = -824.155993046179 | ehbond = -299.281419577898 | exstk = -127.362621114948 | ecoaxstk = 0 | edh = 31.0129031059388 | epot = -1170.96230857459 | etot = -901.632859547077
-38900  ekin = 146.170804152196 |  erot = 136.767686614637 | edyn = 282.938490766834 | ebond = 36.3655733283278 | eexcv = 0 | estk = -822.311001648395 | ehbond = -263.48322159238 | exstk = -139.563713303069 | ecoaxstk = 0 | edh = 30.7053436485271 | epot = -1158.28701956699 | etot = -875.348528800155
-39000  ekin = 146.394261642422 |  erot = 133.353270898917 | edyn = 279.747532541338 | ebond = 40.6696821560347 | eexcv = 0 | estk = -817.924494385759 | ehbond = -283.250734896469 | exstk = -136.596626622058 | ecoaxstk = 0 | edh = 31.2382126943661 | epot = -1165.86396105388 | etot = -886.116428512546
-39100  ekin = 134.841632323147 |  erot = 138.608198278936 | edyn = 273.449830602084 | ebond = 35.5546967371639 | eexcv = 0 | estk = -824.547409329077 | ehbond = -286.944230140283 | exstk = -131.932547700163 | ecoaxstk = 0 | edh = 31.135462382256 | epot = -1176.7340280501 | etot = -903.28419744802
-39200  ekin = 130.426415763542 |  erot = 148.26348141798 | edyn = 278.689897181522 | ebond = 33.5911098294398 | eexcv = 0 | estk = -830.447510231913 | ehbond = -280.798593865312 | exstk = -137.115991392693 | ecoaxstk = 0 | edh = 31.5449628245242 | epot = -1183.22602283595 | etot = -904.536125654432
-39300  ekin = 117.531704521307 |  erot = 131.459068700333 | edyn = 248.99077322164 | ebond = 39.064149398937 | eexcv = 0 | estk = -824.512069678155 | ehbond = -281.152556455905 | exstk = -142.659582171515 | ecoaxstk = 0 | edh = 30.9713469491944 | epot = -1178.28871195744 | etot = -929.297938735804
-39400  ekin = 124.40502041487 |  erot = 135.043503148226 | edyn = 259.448523563095 | ebond = 31.8529831843717 | eexcv = 0 | estk = -824.428093784516 | ehbond = -296.499308165275 | exstk = -145.613895767252 | ecoaxstk = 0 | edh = 30.8857258357295 | epot = -1203.80258869694 | etot = -944.354065133846
-39500  ekin = 138.176136664498 |  erot = 131.575568771076 | edyn = 269.751705435574 | ebond = 39.6575482560702 | eexcv = 0 | estk = -827.269681793291 | ehbond = -296.485460636008 | exstk = -143.877510040914 | ecoaxstk = 0 | edh = 31.6374286608426 | epot = -1196.3376755533 | etot = -926.585970117726
-39600  ekin = 123.634092923381 |  erot = 127.522813569712 | edyn = 251.156906493093 | ebond = 44.1532206887528 | eexcv = 0 | estk = -828.442436634274 | ehbond = -301.306067537152 | exstk = -137.623587954736 | ecoaxstk = 0 | edh = 31.7310313161814 | epot = -1191.48784012123 | etot = -940.330933628134
-39700  ekin = 140.459124777501 |  erot = 149.773065001378 | edyn = 290.232189778879 | ebond = 43.2122339513273 | eexcv = 0 | estk = -842.708396650826 | ehbond = -297.096273133992 | exstk = -150.828014183122 | ecoaxstk = 0 | edh = 31.4022072773431 | epot = -1216.01824273927 | etot = -925.78605296039
-39800  ekin = 125.49614143507 |  erot = 135.14872857159 | edyn = 260.64487000666 | ebond = 44.3711956301075 | eexcv = 0 | estk = -819.374019815849 | ehbond = -302.711751716977 | exstk = -140.679369220921 | ecoaxstk = 0 | edh = 31.5277807121785 | epot = -1186.86616441146 | etot = -926.221294404801
-39900  ekin = 137.167266629548 |  erot = 127.767731787471 | edyn = 264.934998417019 | ebond = 43.3804375842953 | eexcv = 0 | estk = -830.728294858886 | ehbond = -289.299084201232 | exstk = -136.333096148843 | ecoaxstk = 0 | edh = 31.7762395691683 | epot = -1181.2037980555 | etot = -916.268799638478
-40000  ekin = 129.172410947187 |  erot = 138.002760276624 | edyn = 267.175171223811 | ebond = 41.4453788245096 | eexcv = 0 | estk = -819.495028645882 | ehbond = -293.342527981473 | exstk = -140.682310339994 | ecoaxstk = 0 | edh = 31.6433689337179 | epot = -1180.43111920912 | etot = -913.25594798531
-40100  ekin = 131.867010326547 |  erot = 131.318317732204 | edyn = 263.18532805875 | ebond = 44.6945859738972 | eexcv = 0 | estk = -819.789629127171 | ehbond = -311.786870998317 | exstk = -138.04359267904 | ecoaxstk = 0 | edh = 31.5610343853512 | epot = -1193.36447244528 | etot = -930.17914438653
-40200  ekin = 145.342752059539 |  erot = 139.937279233655 | edyn = 285.280031293194 | ebond = 40.8817535761725 | eexcv = 0 | estk = -810.658499177099 | ehbond = -308.088993051435 | exstk = -133.470069986187 | ecoaxstk = 0 | edh = 31.6295222310682 | epot = -1179.70628640748 | etot = -894.426255114287
-40300  ekin = 137.608328469382 |  erot = 124.385312601492 | edyn = 261.993641070874 | ebond = 39.6743913356737 | eexcv = 0 | estk = -805.315309147922 | ehbond = -309.43129720285 | exstk = -142.138150522893 | ecoaxstk = 0 | edh = 31.5213073315283 | epot = -1185.68905820646 | etot = -923.695417135589
-40400  ekin = 132.887777858717 |  erot = 123.065409938003 | edyn = 255.95318779672 | ebond = 42.3353359411165 | eexcv = 0 | estk = -814.860410101235 | ehbond = -298.469939115474 | exstk = -146.275215897588 | ecoaxstk = 0 | edh = 31.1562440623581 | epot = -1186.11398511082 | etot = -930.160797314103
-40500  ekin = 118.327902327379 |  erot = 127.32005749406 | edyn = 245.647959821439 | ebond = 38.9953636476291 | eexcv = 0 | estk = -793.99942554294 | ehbond = -298.898226422546 | exstk = -146.78392016703 | ecoaxstk = 0 | edh = 31.3642395191435 | epot = -1169.32196896574 | etot = -923.674009144306
-40600  ekin = 133.855300212445 |  erot = 113.899001757534 | edyn = 247.754301969979 | ebond = 42.2905112322262 | eexcv = 0 | estk = -808.334424073807 | ehbond = -312.228342925627 | exstk = -143.188806294 | ecoaxstk = 0 | edh = 31.7016303370278 | epot = -1189.75943172418 | etot = -942.005129754201
-40700  ekin = 151.632015236513 |  erot = 140.070780292951 | edyn = 291.702795529463 | ebond = 32.3472044532154 | eexcv = 0.0610626611920089 | estk = -810.736787742277 | ehbond = -305.14012229603 | exstk = -148.251320847579 | ecoaxstk = 0 | edh = 31.4912718675172 | epot = -1200.22869190396 | etot = -908.525896374497
-40800  ekin = 150.383605049977 |  erot = 133.047158798617 | edyn = 283.430763848593 | ebond = 45.7653825195459 | eexcv = 0 | estk = -831.905733458884 | ehbond = -310.482233133749 | exstk = -140.875105630193 | ecoaxstk = 0 | edh = 32.2291668402801 | epot = -1205.268522863 | etot = -921.837759014406
-40900  ekin = 133.215601247047 |  erot = 146.760289124882 | edyn = 279.975890371928 | ebond = 39.7675879530941 | eexcv = 0 | estk = -816.31398645977 | ehbond = -287.066817599552 | exstk = -151.583509853437 | ecoaxstk = 0 | edh = 31.7691771523789 | epot = -1183.42754880729 | etot = -903.451658435357
-41000  ekin = 147.776330438994 |  erot = 127.509847305524 | edyn = 275.286177744518 | ebond = 45.3929243113918 | eexcv = 0 | estk = -826.241931474004 | ehbond = -300.68684099414 | exstk = -152.533183655477 | ecoaxstk = 0 | edh = 31.5228839110902 | epot = -1202.54614790114 | etot = -927.25997015662
-41100  ekin = 129.063575468948 |  erot = 126.08405706521 | edyn = 255.147632534158 | ebond = 45.6281724357073 | eexcv = 0.195735383598667 | estk = -832.572846360518 | ehbond = -304.107492405465 | exstk = -143.24603844372 | ecoaxstk = 0 | edh = 31.7598079928123 | epot = -1202.34266139758 | etot = -947.195028863427
-41200  ekin = 111.875357498431 |  erot = 138.902075046343 | edyn = 250.777432544774 | ebond = 38.5678203833129 | eexcv = 0 | estk = -815.339091569207 | ehbond = -303.257393318423 | exstk = -136.640394494218 | ecoaxstk = 0 | edh = 32.3550856205375 | epot = -1184.313973378 | etot = -933.536540833224
-41300  ekin = 142.097140824245 |  erot = 136.547003866943 | edyn = 278.644144691188 | ebond = 35.2893661665857 | eexcv = 0 | estk = -833.773416488999 | ehbond = -299.480860231619 | exstk = -135.586173596435 | ecoaxstk = 0 | edh = 31.9628895828642 | epot = -1201.5881945676 | etot = -922.944049876415
-41400  ekin = 140.60270211347 |  erot = 134.845486462471 | edyn = 275.448188575941 | ebond = 37.9828448868257 | eexcv = 0 | estk = -848.280784538432 | ehbond = -310.115530726274 | exstk = -133.395163465794 | ecoaxstk = 0 | edh = 32.0817059764734 | epot = -1221.7269278672 | etot = -946.27873929126
-41500  ekin = 122.714451295795 |  erot = 113.819729944597 | edyn = 236.534181240392 | ebond = 33.8821623609328 | eexcv = 0 | estk = -806.213209224451 | ehbond = -309.725278851594 | exstk = -141.314519396287 | ecoaxstk = 0 | edh = 31.2424523696079 | epot = -1192.12839274179 | etot = -955.594211501399
-41600  ekin = 126.825991457146 |  erot = 144.328203662779 | edyn = 271.154195119925 | ebond = 42.4844214146191 | eexcv = 0.168623927743705 | estk = -812.806426744467 | ehbond = -308.659390200629 | exstk = -139.219682696386 | ecoaxstk = 0 | edh = 31.580515330439 | epot = -1186.45193896868 | etot = -915.297743848755
-41700  ekin = 141.238323645732 |  erot = 136.54792120848 | edyn = 277.786244854213 | ebond = 42.575633435843 | eexcv = 0 | estk = -836.427901722423 | ehbond = -305.960334205167 | exstk = -139.136578373813 | ecoaxstk = 0 | edh = 32.2346604771928 | epot = -1206.71452038837 | etot = -928.928275534154
-41800  ekin = 138.661131129681 |  erot = 140.189295601301 | edyn = 278.850426730983 | ebond = 41.2211245781261 | eexcv = 0 | estk = -816.600509458925 | ehbond = -309.978334294815 | exstk = -140.06939819306 | ecoaxstk = 0 | edh = 32.0726333057466 | epot = -1193.35448406293 | etot = -914.504057331945
-41900  ekin = 124.86120280337 |  erot = 135.846172000197 | edyn = 260.707374803567 | ebond = 48.750774082203 | eexcv = 0 | estk = -834.829122733292 | ehbond = -302.228109939334 | exstk = -136.598534615344 | ecoaxstk = 0 | edh = 32.3841107743751 | epot = -1192.52088243139 | etot = -931.813507627824
-42000  ekin = 121.758700488483 |  erot = 139.076886994827 | edyn = 260.83558748331 | ebond = 45.9553753901492 | eexcv = 0 | estk = -834.676488504597 | ehbond = -306.131846886975 | exstk = -137.229405189793 | ecoaxstk = 0 | edh = 32.2185723389655 | epot = -1199.86379285225 | etot = -939.02820536894
-42100  ekin = 123.631031036247 |  erot = 125.64192759843 | edyn = 249.272958634676 | ebond = 40.3140191458919 | eexcv = 0 | estk = -829.327526106905 | ehbond = -313.504838273922 | exstk = -135.729456747681 | ecoaxstk = 0 | edh = 31.5612925161167 | epot = -1206.6865094665 | etot = -957.413550831823
-42200  ekin = 128.042277336574 |  erot = 131.391701420808 | edyn = 259.433978757382 | ebond = 43.464128175246 | eexcv = 0 | estk = -833.156541766094 | ehbond = -306.552885700739 | exstk = -138.238310698101 | ecoaxstk = 0 | edh = 31.4863816135994 | epot = -1202.99722837609 | etot = -943.563249618706
-42300  ekin = 136.421930543594 |  erot = 128.81580983597 | edyn = 265.237740379565 | ebond = 44.349271684502 | eexcv = 0 | estk = -840.323726547932 | ehbond = -300.317076227399 | exstk = -136.951611990661 | ecoaxstk = 0 | edh = 31.3972463035204 | epot = -1201.84589677797 | etot = -936.608156398405
-42400  ekin = 141.522733506164 |  erot = 130.683619123335 | edyn = 272.206352629499 | ebond = 35.7747948403873 | eexcv = 0 | estk = -835.378127813845 | ehbond = -288.075210916295 | exstk = -142.189163845439 | ecoaxstk = 0 | edh = 31.2678955725783 | epot = -1198.59981216261 | etot = -926.393459533115
-42500  ekin = 132.021907477076 |  erot = 154.640817940012 | edyn = 286.662725417088 | ebond = 38.6035381423747 | eexcv = 0 | estk = -829.071696860584 | ehbond = -306.533169759506 | exstk = -133.720477004737 | ecoaxstk = 0 | edh = 31.5189687116046 | epot = -1199.20283677085 | etot = -912.54011135376
-42600  ekin = 138.43538106766 |  erot = 137.575245851715 | edyn = 276.010626919376 | ebond = 28.9374129754007 | eexcv = 0 | estk = -825.510761480344 | ehbond = -293.455831886017 | exstk = -137.058689521469 | ecoaxstk = 0 | edh = 31.7991640258099 | epot = -1195.28870588662 | etot = -919.278078967244
-42700  ekin = 132.539586962521 |  erot = 134.186259082803 | edyn = 266.725846045325 | ebond = 37.0570432588013 | eexcv = 0 | estk = -830.436718825785 | ehbond = -300.195075377094 | exstk = -140.4246906169 | ecoaxstk = 0 | edh = 30.9458712824195 | epot = -1203.05357027856 | etot = -936.327724233233
-42800  ekin = 123.287490350024 |  erot = 131.525879768983 | edyn = 254.813370119007 | ebond = 39.051863624386 | eexcv = 0 | estk = -824.456123154878 | ehbond = -312.583316440103 | exstk = -149.211267121042 | ecoaxstk = 0 | edh = 29.8299192516541 | epot = -1217.36892383998 | etot = -962.555553720976
-42900  ekin = 124.787269878897 |  erot = 127.827968253127 | edyn = 252.615238132023 | ebond = 45.5284917430191 | eexcv = 0 | estk = -840.55358922484 | ehbond = -308.242652041115 | exstk = -140.484188139031 | ecoaxstk = 0 | edh = 29.9629588641038 | epot = -1213.78897879786 | etot = -961.17374066584
-43000  ekin = 115.78249535992 |  erot = 127.489508343898 | edyn = 243.272003703818 | ebond = 38.3846358238172 | eexcv = 0 | estk = -820.432822147053 | ehbond = -293.845110659924 | exstk = -144.04832307907 | ecoaxstk = 0 | edh = 30.603434923186 | epot = -1189.33818513904 | etot = -946.066181435227
-43100  ekin = 141.976309550912 |  erot = 125.410254995949 | edyn = 267.386564546862 | ebond = 42.8424876043542 | eexcv = 0 | estk = -812.054730171136 | ehbond = -307.138566982423 | exstk = -145.642161571175 | ecoaxstk = 0 | edh = 30.8319647310249 | epot = -1191.16100638935 | etot = -923.774441842493
-43200  ekin = 137.957059579995 |  erot = 126.280187420591 | edyn = 264.237247000586 | ebond = 45.2434786223341 | eexcv = 0 | estk = -822.549950660312 | ehbond = -309.210772208959 | exstk = -153.559946971192 | ecoaxstk = 0 | edh = 30.4773726192774 | epot = -1209.59981859885 | etot = -945.362571598266
-43300  ekin = 134.122633442334 |  erot = 129.996483175815 | edyn = 264.119116618149 | ebond = 39.8788176782982 | eexcv = 0 | estk = -811.262460139201 | ehbond = -277.740171791802 | exstk = -141.066045078516 | ecoaxstk = 0 | edh = 30.190937169304 | epot = -1159.99892216192 | etot = -895.879805543768
-43400  ekin = 144.737002694241 |  erot = 129.787245600613 | edyn = 274.524248294854 | ebond = 35.1689085038988 | eexcv = 0 | estk = -814.012455089702 | ehbond = -298.940127152207 | exstk = -146.716868922113 | ecoaxstk = 0 | edh = 29.9913415746323 | epot = -1194.50920108549 | etot = -919.984952790636
-43500  ekin = 137.189474463382 |  erot = 129.820444263678 | edyn = 267.009918727061 | ebond = 31.3480962637397 | eexcv = 0 | estk = -815.515441261196 | ehbond = -298.170053897465 | exstk = -139.42797798261 | ecoaxstk = 0 | edh = 30.0529971315485 | epot = -1191.71237974598 | etot = -924.702461018922
-43600  ekin = 127.827519078802 |  erot = 139.071090223439 | edyn = 266.898609302241 | ebond = 44.4716577439397 | eexcv = 0 | estk = -826.995775230267 | ehbond = -275.839064567403 | exstk = -151.346142822108 | ecoaxstk = 0 | edh = 29.9061746128653 | epot = -1179.80315026297 | etot = -912.904540960732
-43700  ekin = 123.249970536293 |  erot = 131.238536835512 | edyn = 254.488507371806 | ebond = 38.8246332373387 | eexcv = 0 | estk = -810.438722131383 | ehbond = -277.863944134351 | exstk = -146.979545733475 | ecoaxstk = 0 | edh = 29.6886103584844 | epot = -1166.76896840339 | etot = -912.280461031581
-43800  ekin = 131.080427639199 |  erot = 132.845007740291 | edyn = 263.92543537949 | ebond = 43.5912582750669 | eexcv = 0 | estk = -816.188633229223 | ehbond = -289.992015639176 | exstk = -152.717721578167 | ecoaxstk = 0 | edh = 30.015772705494 | epot = -1185.29133946601 | etot = -921.365904086516
-43900  ekin = 132.74391486597 |  erot = 131.167283973985 | edyn = 263.911198839956 | ebond = 37.711050865422 | eexcv = 0 | estk = -818.917760924016 | ehbond = -290.935117534665 | exstk = -160.75891472999 | ecoaxstk = 0 | edh = 30.2326120195924 | epot = -1202.66813030366 | etot = -938.756931463701
-44000  ekin = 130.421443300082 |  erot = 138.980679408575 | edyn = 269.402122708658 | ebond = 43.8297909696986 | eexcv = 0 | estk = -849.791265657357 | ehbond = -274.309862694904 | exstk = -153.527427134048 | ecoaxstk = 0 | edh = 31.0909883210434 | epot = -1202.70777619557 | etot = -933.30565348691
-44100  ekin = 118.061099147365 |  erot = 143.721394400673 | edyn = 261.782493548038 | ebond = 46.2698731581301 | eexcv = 0 | estk = -824.836122576823 | ehbond = -284.348964690236 | exstk = -145.365807889175 | ecoaxstk = 0 | edh = 30.3774969242096 | epot = -1177.90352507389 | etot = -916.121031525856
-44200  ekin = 125.783621725221 |  erot = 133.438102754775 | edyn = 259.221724479996 | ebond = 40.4911868766162 | eexcv = 0 | estk = -828.97166995403 | ehbond = -294.97970087747 | exstk = -147.132195050321 | ecoaxstk = 0 | edh = 30.495072958152 | epot = -1200.09730604705 | etot = -940.875581567057
-44300  ekin = 129.38094908991 |  erot = 136.91616149859 | edyn = 266.2971105885 | ebond = 41.0321166443171 | eexcv = 0 | estk = -818.555347701146 | ehbond = -316.477178645873 | exstk = -139.693489809059 | ecoaxstk = 0 | edh = 31.1462946913938 | epot = -1202.54760482037 | etot = -936.250494231867
-44400  ekin = 137.681416277026 |  erot = 128.638240215845 | edyn = 266.31965649287 | ebond = 44.7733400168533 | eexcv = 0 | estk = -815.505253636396 | ehbond = -315.077381331115 | exstk = -146.08007222453 | ecoaxstk = 0 | edh = 31.0994169859317 | epot = -1200.78995018926 | etot = -934.470293696385
-44500  ekin = 119.760630213622 |  erot = 138.136413403676 | edyn = 257.897043617297 | ebond = 37.6385694561976 | eexcv = 0 | estk = -829.513715966866 | ehbond = -315.205595088145 | exstk = -140.358210248537 | ecoaxstk = 0 | edh = 31.4318214097493 | epot = -1216.0071304376 | etot = -958.110086820303
-44600  ekin = 134.428650785878 |  erot = 132.588201018932 | edyn = 267.01685180481 | ebond = 44.4861360080009 | eexcv = 0 | estk = -810.235701250636 | ehbond = -316.037011274028 | exstk = -147.471495979132 | ecoaxstk = 0 | edh = 31.4992569384055 | epot = -1197.75881555739 | etot = -930.74196375258
-44700  ekin = 126.447287117875 |  erot = 132.674319066324 | edyn = 259.121606184199 | ebond = 50.8563364010876 | eexcv = 0 | estk = -820.921790211758 | ehbond = -288.818824668121 | exstk = -145.536944768379 | ecoaxstk = 0 | edh = 31.5737621082734 | epot = -1172.8474611389 | etot = -913.725854954697
-44800  ekin = 125.774392823227 |  erot = 136.04254052978 | edyn = 261.816933353007 | ebond = 43.0026152174466 | eexcv = 0 | estk = -802.896225228985 | ehbond = -316.033502368872 | exstk = -137.67228913192 | ecoaxstk = 0 | edh = 31.5017213059183 | epot = -1182.09768020641 | etot = -920.280746853405
-44900  ekin = 133.498888994658 |  erot = 122.704162456025 | edyn = 256.203051450683 | ebond = 34.3220133136615 | eexcv = 0 | estk = -808.489199167908 | ehbond = -298.330824960715 | exstk = -143.411926614804 | ecoaxstk = 0 | edh = 30.9818324797458 | epot = -1184.92810495002 | etot = -928.725053499336
-45000  ekin = 137.07474564796 |  erot = 144.262046014757 | edyn = 281.336791662717 | ebond = 35.5881189590089 | eexcv = 0 | estk = -813.341958232246 | ehbond = -296.347648129764 | exstk = -143.834959475916 | ecoaxstk = 0 | edh = 30.0325492240956 | epot = -1187.90389765482 | etot = -906.567105992105
-45100  ekin = 143.877373410979 |  erot = 124.420647067329 | edyn = 268.298020478308 | ebond = 38.6073069998111 | eexcv = 0 | estk = -820.435579225153 | ehbond = -302.947212507891 | exstk = -134.397637028907 | ecoaxstk = 0 | edh = 30.4269667942102 | epot = -1188.74615496793 | etot = -920.448134489622
-45200  ekin = 126.53161342086 |  erot = 141.708106051002 | edyn = 268.239719471862 | ebond = 37.2644473403143 | eexcv = 0 | estk = -828.009243404278 | ehbond = -289.585179702838 | exstk = -146.400956847866 | ecoaxstk = 0 | edh = 31.348585652968 | epot = -1195.3823469617 | etot = -927.142627489837
-45300  ekin = 121.41229806833 |  erot = 123.997576677507 | edyn = 245.409874745837 | ebond = 49.895169839516 | eexcv = 0 | estk = -838.373341120191 | ehbond = -295.102470535142 | exstk = -145.912120663962 | ecoaxstk = 0 | edh = 31.1005293034817 | epot = -1198.3922331763 | etot = -952.982358430461
-45400  ekin = 130.512390485006 |  erot = 134.025147268128 | edyn = 264.537537753134 | ebond = 34.2912605162959 | eexcv = 0 | estk = -820.897618088273 | ehbond = -307.807227295081 | exstk = -148.870159726366 | ecoaxstk = 0 | edh = 31.1629228845064 | epot = -1212.12082170892 | etot = -947.583283955784
-45500  ekin = 115.805319967535 |  erot = 130.786004763706 | edyn = 246.591324731241 | ebond = 38.4212120205058 | eexcv = 0 | estk = -845.784173724452 | ehbond = -272.868637197638 | exstk = -145.596758137546 | ecoaxstk = 0 | edh = 31.8120468539651 | epot = -1194.01631018516 | etot = -947.424985453923
-45600  ekin = 113.872621448857 |  erot = 125.611195081579 | edyn = 239.483816530436 | ebond = 36.0256579645785 | eexcv = 0 | estk = -826.451308532766 | ehbond = -293.302513758623 | exstk = -141.679024225108 | ecoaxstk = 0 | edh = 31.356151870558 | epot = -1194.05103668136 | etot = -954.567220150926
-45700  ekin = 129.282963335827 |  erot = 131.127653033002 | edyn = 260.410616368829 | ebond = 30.168521555981 | eexcv = 0 | estk = -838.067204085657 | ehbond = -321.297610446295 | exstk = -141.607439642999 | ecoaxstk = 0 | edh = 31.4461251729451 | epot = -1239.35760744602 | etot = -978.946991077195
-45800  ekin = 133.233907149593 |  erot = 138.878951891443 | edyn = 272.112859041036 | ebond = 42.088342287917 | eexcv = 0 | estk = -844.560539860405 | ehbond = -302.54002001259 | exstk = -137.823266053985 | ecoaxstk = 0 | edh = 31.5778305428789 | epot = -1211.25765309618 | etot = -939.144794055148
-45900  ekin = 121.743602481984 |  erot = 137.550601596255 | edyn = 259.29420407824 | ebond = 46.8033827970575 | eexcv = 0 | estk = -828.477750700224 | ehbond = -289.983459628372 | exstk = -140.194704515384 | ecoaxstk = 0 | edh = 31.3640232338306 | epot = -1180.48850881309 | etot = -921.194304734852
-46000  ekin = 137.584780226343 |  erot = 125.422281303279 | edyn = 263.007061529622 | ebond = 41.1670170926851 | eexcv = 0 | estk = -838.586201022416 | ehbond = -308.734150226401 | exstk = -137.059050383142 | ecoaxstk = 0 | edh = 31.71236988627 | epot = -1211.500014653 | etot = -948.492953123382
-46100  ekin = 134.709388751613 |  erot = 124.963112965603 | edyn = 259.672501717216 | ebond = 43.9232107880031 | eexcv = 0.159592122406281 | estk = -819.93109694773 | ehbond = -297.881280766525 | exstk = -137.796997830657 | ecoaxstk = 0 | edh = 31.7495823066191 | epot = -1179.77699032788 | etot = -920.104488610668
-46200  ekin = 137.096694631282 |  erot = 142.726885472208 | edyn = 279.823580103489 | ebond = 36.4414281241313 | eexcv = 0 | estk = -826.735331404425 | ehbond = -316.462077865925 | exstk = -141.335401435105 | ecoaxstk = 0 | edh = 31.5289107966785 | epot = -1216.56247178464 | etot = -936.738891681155
-46300  ekin = 122.870358562298 |  erot = 132.265872615005 | edyn = 255.136231177303 | ebond = 46.3714825709373 | eexcv = 0 | estk = -831.825606063307 | ehbond = -296.957742302774 | exstk = -151.85080720819 | ecoaxstk = 0 | edh = 30.9511665231164 | epot = -1203.31150648022 | etot = -948.175275302914
-46400  ekin = 130.268033419542 |  erot = 142.907567632748 | edyn = 273.17560105229 | ebond = 45.8156948387763 | eexcv = 0 | estk = -813.570922452735 | ehbond = -318.640095087313 | exstk = -152.133857640353 | ecoaxstk = 0 | edh = 31.0019212813224 | epot = -1207.5272590603 | etot = -934.351658008012
-46500  ekin = 123.282233748458 |  erot = 142.927628323447 | edyn = 266.209862071905 | ebond = 49.1145514561527 | eexcv = 0 | estk = -836.12617085681 | ehbond = -307.386028208161 | exstk = -144.789250804971 | ecoaxstk = 0 | edh = 31.4072851209421 | epot = -1207.77961329285 | etot = -941.569751220942
-46600  ekin = 123.362582325317 |  erot = 138.91214148949 | edyn = 262.274723814807 | ebond = 50.8530054984985 | eexcv = 0 | estk = -834.927952426214 | ehbond = -295.216535235245 | exstk = -146.737859684976 | ecoaxstk = 0 | edh = 30.4538282946831 | epot = -1195.57551355325 | etot = -933.300789738448
-46700  ekin = 134.276194373858 |  erot = 136.807069267148 | edyn = 271.083263641006 | ebond = 39.1919084219946 | eexcv = 0 | estk = -829.276270161611 | ehbond = -302.238176690244 | exstk = -133.183532914231 | ecoaxstk = 0 | edh = 30.604358852724 | epot = -1194.90171249137 | etot = -923.818448850361
-46800  ekin = 147.09419718266 |  erot = 138.674364601802 | edyn = 285.768561784462 | ebond = 35.314696119735 | eexcv = 0 | estk = -829.193227058866 | ehbond = -310.033000091327 | exstk = -136.867786449187 | ecoaxstk = 0 | edh = 30.8345992949933 | epot = -1209.94471818465 | etot = -924.176156400189
-46900  ekin = 134.940635160681 |  erot = 143.291431422811 | edyn = 278.232066583492 | ebond = 40.1272043647595 | eexcv = 0 | estk = -823.650017731208 | ehbond = -296.123340908788 | exstk = -141.903621075704 | ecoaxstk = 0 | edh = 30.8991649543944 | epot = -1190.65061039655 | etot = -912.418543813054
-47000  ekin = 127.090467235375 |  erot = 123.52462330803 | edyn = 250.615090543405 | ebond = 42.7555253835485 | eexcv = 0 | estk = -828.570533135938 | ehbond = -307.873685499934 | exstk = -154.725123939527 | ecoaxstk = 0 | edh = 30.745836480917 | epot = -1217.66798071093 | etot = -967.052890167528
-47100  ekin = 136.034023609186 |  erot = 137.527789026651 | edyn = 273.561812635837 | ebond = 46.019545158717 | eexcv = 0 | estk = -825.834267535125 | ehbond = -308.367963519916 | exstk = -147.678199050571 | ecoaxstk = 0 | edh = 30.623684895404 | epot = -1205.23720005149 | etot = -931.675387415654
-47200  ekin = 130.136967889171 |  erot = 138.460394544152 | edyn = 268.597362433323 | ebond = 40.7475030540964 | eexcv = 0.00984618660332581 | estk = -840.468670614544 | ehbond = -306.408755938929 | exstk = -143.82178049094 | ecoaxstk = 0 | edh = 30.768680372948 | epot = -1219.17317743077 | etot = -950.575814997443
-47300  ekin = 123.192313917827 |  erot = 135.648026893532 | edyn = 258.840340811359 | ebond = 39.2474779086426 | eexcv = 0 | estk = -840.551027918969 | ehbond = -309.541718307158 | exstk = -147.68373140241 | ecoaxstk = 0 | edh = 30.5678648145674 | epot = -1227.96113490533 | etot = -969.120794093968
-47400  ekin = 122.314651467925 |  erot = 129.34429122425 | edyn = 251.658942692175 | ebond = 40.1851218888132 | eexcv = 0 | estk = -829.232010644474 | ehbond = -296.792726001252 | exstk = -141.448272786175 | ecoaxstk = 0 | edh = 30.603993938593 | epot = -1196.6838936045 | etot = -945.02495091232
-47500  ekin = 128.487192799645 |  erot = 150.069770519257 | edyn = 278.556963318902 | ebond = 40.7601154061343 | eexcv = 0 | estk = -822.659229375137 | ehbond = -302.444513193834 | exstk = -140.539596292053 | ecoaxstk = 0 | edh = 30.9922992232204 | epot = -1193.89092423167 | etot = -915.333960912767
-47600  ekin = 124.36775245946 |  erot = 130.795217532255 | edyn = 255.162969991715 | ebond = 35.3004461284839 | eexcv = 0 | estk = -835.230970170048 | ehbond = -298.836444146127 | exstk = -146.047978737423 | ecoaxstk = 0 | edh = 30.4821902892264 | epot = -1214.33275663589 | etot = -959.169786644173
-47700  ekin = 134.220186957526 |  erot = 134.202990260496 | edyn = 268.423177218022 | ebond = 38.9752740101992 | eexcv = 0 | estk = -844.744938130042 | ehbond = -296.374752396287 | exstk = -137.173388219925 | ecoaxstk = 0 | edh = 31.199622374693 | epot = -1208.11818236136 | etot = -939.69500514334
-47800  ekin = 121.541766850051 |  erot = 133.5854094746 | edyn = 255.12717632465 | ebond = 44.7399178515407 | eexcv = 0 | estk = -837.127399858246 | ehbond = -311.835662965384 | exstk = -136.928935561753 | ecoaxstk = 0 | edh = 31.7093480052528 | epot = -1209.44273252859 | etot = -954.315556203939
-47900  ekin = 119.769542175599 |  erot = 141.447360396874 | edyn = 261.216902572473 | ebond = 44.3498969499424 | eexcv = 0 | estk = -812.626799730765 | ehbond = -318.986615593728 | exstk = -144.137852191343 | ecoaxstk = 0 | edh = 31.1206700926366 | epot = -1200.28070047326 | etot = -939.063797900784
-48000  ekin = 150.124899429487 |  erot = 133.063591448595 | edyn = 283.188490878082 | ebond = 35.0347834639273 | eexcv = 0 | estk = -824.253053656477 | ehbond = -309.702408196614 | exstk = -146.983407986129 | ecoaxstk = 0 | edh = 30.7820575643041 | epot = -1215.12202881099 | etot = -931.933537932906
-48100  ekin = 141.082057435485 |  erot = 149.651046061095 | edyn = 290.73310349658 | ebond = 41.7539101216014 | eexcv = 0 | estk = -826.081035900492 | ehbond = -316.40039812733 | exstk = -137.900232734408 | ecoaxstk = 0 | edh = 30.5685903205807 | epot = -1208.05916632005 | etot = -917.326062823468
-48200  ekin = 139.127835640982 |  erot = 145.047927957707 | edyn = 284.175763598689 | ebond = 45.3888024023884 | eexcv = 0 | estk = -824.025160668331 | ehbond = -306.477255608333 | exstk = -155.144323864196 | ecoaxstk = 0 | edh = 30.1202880383953 | epot = -1210.13764970008 | etot = -925.961886101387
-48300  ekin = 135.227566989738 |  erot = 138.959344036881 | edyn = 274.186911026619 | ebond = 32.8708018968367 | eexcv = 0 | estk = -815.169704006423 | ehbond = -285.949373684331 | exstk = -142.756253894952 | ecoaxstk = 0 | edh = 30.4105421989326 | epot = -1180.59398748994 | etot = -906.407076463318
-48400  ekin = 134.003682482547 |  erot = 126.884163394035 | edyn = 260.887845876582 | ebond = 43.1611540017113 | eexcv = 0.189534865235521 | estk = -815.286591949525 | ehbond = -314.968809403695 | exstk = -135.383889591862 | ecoaxstk = 0 | edh = 30.2958365109225 | epot = -1191.99276556721 | etot = -931.10491969063
-48500  ekin = 147.907902124674 |  erot = 128.573393661854 | edyn = 276.481295786529 | ebond = 43.6303240598432 | eexcv = 0 | estk = -821.757544315113 | ehbond = -299.647154522171 | exstk = -148.802713175759 | ecoaxstk = 0 | edh = 30.3616848980223 | epot = -1196.21540305518 | etot = -919.734107268649
-48600  ekin = 127.916722392327 |  erot = 145.865280961044 | edyn = 273.782003353371 | ebond = 38.817088250168 | eexcv = 0 | estk = -812.132264943211 | ehbond = -307.280730394842 | exstk = -144.186919926323 | ecoaxstk = 0 | edh = 30.8224044250547 | epot = -1193.96042258915 | etot = -920.178419235782
-48700  ekin = 133.05494078981 |  erot = 146.551491902192 | edyn = 279.606432692001 | ebond = 40.2189562254014 | eexcv = 0 | estk = -824.918334644973 | ehbond = -294.686036328994 | exstk = -149.030434498455 | ecoaxstk = 0 | edh = 31.0965871121695 | epot = -1197.31926213485 | etot = -917.71282944285
-48800  ekin = 136.293635929339 |  erot = 124.626513507107 | edyn = 260.920149436446 | ebond = 47.1779672628376 | eexcv = 0 | estk = -831.050934638157 | ehbond = -294.559163174931 | exstk = -142.813652697554 | ecoaxstk = 0 | edh = 31.1924028338627 | epot = -1190.05338041394 | etot = -929.133230977496
-48900  ekin = 135.165894785118 |  erot = 114.15253836688 | edyn = 249.318433151997 | ebond = 47.4212406233585 | eexcv = 0 | estk = -820.219851218856 | ehbond = -289.980110560286 | exstk = -145.526653629119 | ecoaxstk = 0 | edh = 30.4007699278351 | epot = -1177.90460485707 | etot = -928.58617170507
-49000  ekin = 139.654645375336 |  erot = 130.745325788075 | edyn = 270.39997116341 | ebond = 44.750895694321 | eexcv = 0 | estk = -833.230139803531 | ehbond = -294.974421949249 | exstk = -141.506959663174 | ecoaxstk = 0 | edh = 30.4581888954562 | epot = -1194.50243682618 | etot = -924.102465662767
-49100  ekin = 144.273525339487 |  erot = 137.023228954825 | edyn = 281.296754294312 | ebond = 42.4274150603809 | eexcv = 0 | estk = -835.035324477263 | ehbond = -292.963887402807 | exstk = -141.400229963476 | ecoaxstk = 0 | edh = 30.6462233196689 | epot = -1196.3258034635 | etot = -915.029049169184
-49200  ekin = 134.04872298532 |  erot = 127.072668881083 | edyn = 261.121391866403 | ebond = 38.6064231002284 | eexcv = 0 | estk = -810.371129206495 | ehbond = -318.589762669189 | exstk = -134.969889001286 | ecoaxstk = 0 | edh = 30.6406014841823 | epot = -1194.68375629256 | etot = -933.562364426157
-49300  ekin = 141.177372694748 |  erot = 119.245596544617 | edyn = 260.422969239365 | ebond = 36.7537563608973 | eexcv = 0 | estk = -810.525233475393 | ehbond = -315.327985630607 | exstk = -141.516812592057 | ecoaxstk = 0 | edh = 30.2426005334835 | epot = -1200.37367480368 | etot = -939.950705564311
-49400  ekin = 121.870598844154 |  erot = 126.971946488185 | edyn = 248.842545332339 | ebond = 42.3883208446294 | eexcv = 0.246585679071753 | estk = -799.25628302088 | ehbond = -310.636819060341 | exstk = -143.227834336322 | ecoaxstk = 0 | edh = 30.1319770305863 | epot = -1180.35405286325 | etot = -931.511507530916
-49500  ekin = 139.827082862506 |  erot = 139.142159244681 | edyn = 278.969242107187 | ebond = 44.3577434331104 | eexcv = 0 | estk = -827.910454329128 | ehbond = -311.708885690075 | exstk = -135.559820997616 | ecoaxstk = 0 | edh = 30.805322511295 | epot = -1200.01609507241 | etot = -921.046852965226
-49600  ekin = 112.669521085284 |  erot = 134.300850370201 | edyn = 246.970371455485 | ebond = 48.6411928997306 | eexcv = 0 | estk = -815.225806640976 | ehbond = -296.112169127639 | exstk = -136.192672465843 | ecoaxstk = 0 | edh = 30.8437153681857 | epot = -1168.04573996654 | etot = -921.075368511057
-49700  ekin = 132.074213961125 |  erot = 123.243025097874 | edyn = 255.317239058999 | ebond = 50.7605238161722 | eexcv = 0.489786075110999 | estk = -818.840127545052 | ehbond = -297.868887335635 | exstk = -145.828274807215 | ecoaxstk = 0 | edh = 30.5211591235062 | epot = -1180.76582067311 | etot = -925.448581614114
-49800  ekin = 118.425576948761 |  erot = 160.922860110559 | edyn = 279.34843705932 | ebond = 43.7671624661978 | eexcv = 0 | estk = -803.198442852996 | ehbond = -302.815898731824 | exstk = -137.428632560541 | ecoaxstk = 0 | edh = 30.8588297450819 | epot = -1168.81698193408 | etot = -889.468544874761
-49900  ekin = 129.3635162871 |  erot = 122.814564577635 | edyn = 252.178080864735 | ebond = 37.0928327862664 | eexcv = 0 | estk = -801.435632577916 | ehbond = -309.013750964681 | exstk = -139.276083655786 | ecoaxstk = 0 | edh = 30.1929554956586 | epot = -1182.43967891646 | etot = -930.261598051723
-50000  ekin = 129.174441371252 |  erot = 128.075336187562 | edyn = 257.249777558814 | ebond = 40.8457522533215 | eexcv = 0 | estk = -798.878963606616 | ehbond = -302.960613240992 | exstk = -139.402208119751 | ecoaxstk = 0 | edh = 30.2273516416368 | epot = -1170.1686810724 | etot = -912.918903513587
-     50000   294.79829     -1211.0144      40.845752     -1040.9942     -0.0026965381   6.1629505e+08
-Loop time of 12.4897 on 1 procs for 50000 steps with 148 atoms
-
-Performance: 2949.593 ns/day, 0.008 hours/ns, 4003.302 timesteps/s, 592.489 katom-step/s
-99.6% CPU use with 1 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 11.083     | 11.083     | 11.083     |   0.0 | 88.74
-Bond    | 0.17701    | 0.17701    | 0.17701    |   0.0 |  1.42
-Neigh   | 0.0033473  | 0.0033473  | 0.0033473  |   0.0 |  0.03
-Comm    | 0.011102   | 0.011102   | 0.011102   |   0.0 |  0.09
-Output  | 7.203e-06  | 7.203e-06  | 7.203e-06  |   0.0 |  0.00
-Modify  | 1.1972     | 1.1972     | 1.1972     |   0.0 |  9.59
-Other   |            | 0.0178     |            |       |  0.14
-
-Nlocal:            148 ave         148 max         148 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:              0 ave           0 max           0 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:           4467 ave        4467 max        4467 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 4467
-Ave neighs/atom = 30.182432
-Ave special neighs/atom = 6
-Neighbor list builds = 50
-Dangerous builds = 0
-
-#write_data last_config.${number}.* nocoeff
-#write_restart last_config.${number}.*
-Total wall time: 0:00:12
diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA3/unique_bp/log.27Aug2026.dsring2.g++.4 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA3/unique_bp/log.27Aug2026.dsring2.g++.4
deleted file mode 100644
index 1d2b18f786f..00000000000
--- a/examples/PACKAGES/cgdna/examples/real_units/oxDNA3/unique_bp/log.27Aug2026.dsring2.g++.4
+++ /dev/null
@@ -1,715 +0,0 @@
-LAMMPS (4 Jul 2026 - Development - patch_4Jul2026-1067-g777d22319c-modified)
-  using 1 OpenMP thread(s) per MPI task
-variable number equal 6
-variable ofreq  equal 1000
-variable efreq  equal 100
-variable T      equal 300.0
-variable rhos   equal 0.2
-variable nsteps equal 50000
-
-units real
-
-dimension 3
-
-newton on
-
-boundary  p p p
-
-atom_style hybrid bond ellipsoid oxdna
-WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:134)
-atom_modify sort 0 8.518
-
-# Pair interactions require lists of neighbours to be calculated
-neighbor 17.036 bin
-neigh_modify every 1 delay 0 check yes
-
-fix Basepairs all property/atom i_idc ghost yes
-read_data data.dsring2 fix Basepairs NULL Basepairs
-Reading data file ...
-  orthogonal box = (0 0 0) to (851 851 851)
-  1 by 2 by 2 MPI processor grid
-  reading atoms ...
-  148 atoms
-  reading velocities ...
-  148 velocities
-  scanning bonds ...
-  1 = max bonds/atom
-  148 ellipsoids
-  orthogonal box = (0 0 0) to (851 851 851)
-  1 by 2 by 2 MPI processor grid
-  reading bonds ...
-  148 bonds
-Finding 1-2 1-3 1-4 neighbors ...
-  special bond factors lj:    0        0        0       
-  special bond factors coul:  0        0        0       
-     2 = max # of 1-2 neighbors
-     2 = max # of 1-3 neighbors
-     4 = max # of 1-4 neighbors
-     6 = max # of special neighbors
-  special bonds CPU = 0.000 seconds
-  read_data CPU = 0.005 seconds
-
-set atom * mass 315.75
-Setting atom values ...
-  148 settings made for mass
-
-group all type 1 4
-148 atoms in group all
-
-# oxDNA3 bond interactions - FENE backbone
-bond_style hybrid oxdna3/fene
-bond_coeff * oxdna3/fene oxdna3_real.cgdna
-Reading oxdna3 potential (fene) file oxdna3_real.cgdna with DATE: 2026-03-26
-special_bonds lj 0 1 1
-Finding 1-2 1-3 1-4 neighbors ...
-  special bond factors lj:    0        1        1       
-  special bond factors coul:  0        0        0       
-     2 = max # of 1-2 neighbors
-     2 = max # of 1-3 neighbors
-     4 = max # of 1-4 neighbors
-     6 = max # of special neighbors
-  special bonds CPU = 0.000 seconds
-
-# oxDNA3 pair interactions
-pair_style hybrid/overlay oxdna3/excv oxdna3/stk oxdna3/hbond oxdna3/xstk oxdna3/coaxstk oxdna3/dh
-pair_coeff * * oxdna3/excv     oxdna3_real.cgdna
-Reading oxdna3 potential (excv) file oxdna3_real.cgdna with DATE: 2026-03-26
-pair_coeff * * oxdna3/stk      ${T} oxdna3_real.cgdna
-pair_coeff * * oxdna3/stk      300 oxdna3_real.cgdna
-Reading oxdna3 potential (stk) file oxdna3_real.cgdna with DATE: 2026-03-26
-pair_coeff * * oxdna3/hbond    oxdna3_real.cgdna
-Reading oxdna3 potential (hbond) file oxdna3_real.cgdna with DATE: 2026-03-26
-pair_coeff 1 4 oxdna3/hbond    oxdna3_real.cgdna
-Reading oxdna3 potential (hbond) file oxdna3_real.cgdna with DATE: 2026-03-26
-pair_coeff 2 3 oxdna3/hbond    oxdna3_real.cgdna
-Reading oxdna3 potential (hbond) file oxdna3_real.cgdna with DATE: 2026-03-26
-pair_coeff * * oxdna3/xstk     oxdna3_real.cgdna
-Reading oxdna3 potential (xstk) file oxdna3_real.cgdna with DATE: 2026-03-26
-pair_coeff * * oxdna3/coaxstk  oxdna3_real.cgdna
-Reading oxdna potential (coaxstk) file oxdna3_real.cgdna with DATE: 2026-03-26
-pair_coeff * * oxdna3/dh       ${T} ${rhos} oxdna3_real.cgdna
-pair_coeff * * oxdna3/dh       300 ${rhos} oxdna3_real.cgdna
-pair_coeff * * oxdna3/dh       300 0.2 oxdna3_real.cgdna
-Reading oxdna potential (dh) file oxdna3_real.cgdna with DATE: 2026-03-26
-
-# NVE ensemble
-fix 1 all nve/asphere
-fix 2 all langevin ${T} ${T} 4263.83 457145 angmom 10
-fix 2 all langevin 300 ${T} 4263.83 457145 angmom 10
-fix 2 all langevin 300 300 4263.83 457145 angmom 10
-
-timestep 8.527660860351011
-
-#comm_style tiled
-fix 3 all balance 1000 1.03 shift xyz 10 1.03
-comm_modify cutoff 32.4
-
-compute quat all property/atom quatw quati quatj quatk
-
-compute erot all erotate/asphere
-compute ekin all ke
-compute epot all pe
-
-compute ebond all bond
-compute eexcv all pair oxdna3/excv
-compute estk  all pair oxdna3/stk
-compute ehbond all pair oxdna3/hbond
-compute exstk all pair oxdna3/xstk
-compute ecoaxstk all pair oxdna3/coaxstk
-compute edh all pair oxdna3/dh
-
-variable erot equal c_erot
-variable ekin equal c_ekin
-variable edyn equal c_erot+c_ekin
-variable epot equal c_epot
-variable etot equal c_erot+c_ekin+c_epot
-
-variable ebond equal c_ebond[1]
-variable eexcv equal c_eexcv
-variable estk equal c_estk
-variable ehbond equal c_ehbond
-variable exstk equal c_exstk
-variable ecoaxstk equal c_ecoaxstk
-variable edh equal c_edh
-
-fix 5 all print ${efreq} "$(step)  ekin = ${ekin} |  erot = ${erot} | edyn = ${edyn} | ebond = ${ebond} | eexcv = ${eexcv} | estk = ${estk} | ehbond = ${ehbond} | exstk = ${exstk} | ecoaxstk = ${ecoaxstk} | edh = ${edh} | epot = ${epot} | etot = ${etot}" screen yes
-fix 5 all print 100 "$(step)  ekin = ${ekin} |  erot = ${erot} | edyn = ${edyn} | ebond = ${ebond} | eexcv = ${eexcv} | estk = ${estk} | ehbond = ${ehbond} | exstk = ${exstk} | ecoaxstk = ${ecoaxstk} | edh = ${edh} | epot = ${epot} | etot = ${etot}" screen yes
-
-# dump out all custom ${ofreq} out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz
-# dump_modify out sort id
-# dump_modify out format line "%d %d %d  %22.15le %22.15le %22.15le  %d %d %d  %22.15le %22.15le %22.15le  %22.15le %22.15le %22.15le %22.15le  %22.15le %22.15le %22.15le"
-
-run ${nsteps}
-run 50000
-Parsing unique base pairing
-Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule
-Neighbor list info ...
-  update: every = 1 steps, delay = 0 steps, check = yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 48.032697
-  ghost atom cutoff = 48.032697
-  binsize = 24.016348, bins = 36 36 36
-  5 neighbor lists, perpetual/occasional/extra = 5 0 0
-  (1) pair oxdna3/excv, perpetual
-      attributes: half, newton on
-      pair build: half/bin/newton
-      stencil: half/bin/3d
-      bin: standard
-  (2) pair oxdna3/hbond, perpetual, copy from (1)
-      attributes: half, newton on
-      pair build: copy
-      stencil: none
-      bin: none
-  (3) pair oxdna3/xstk, perpetual, copy from (1)
-      attributes: half, newton on
-      pair build: copy
-      stencil: none
-      bin: none
-  (4) pair oxdna3/coaxstk, perpetual, copy from (1)
-      attributes: half, newton on
-      pair build: copy
-      stencil: none
-      bin: none
-  (5) pair oxdna3/dh, perpetual, copy from (1)
-      attributes: half, newton on
-      pair build: copy
-      stencil: none
-      bin: none
-WARNING: Communication cutoff adjusted to 48.03269686950012 (src/comm.cpp:703)
-0  ekin = 117.710013213207 |  erot = 127.571676566791 | edyn = 245.281689779998 | ebond = 97.065503428006 | eexcv = 0 | estk = -844.778703807488 | ehbond = 0 | exstk = -112.289495929798 | ecoaxstk = 0 | edh = 29.4035903453316 | epot = -830.599105963949 | etot = -585.317416183951
-Per MPI rank memory allocation (min/avg/max) = 8.993 | 9.048 | 9.121 Mbytes
-   Step          Temp          E_pair         E_mol          TotEng         Press          Volume    
-         0   268.63449     -927.66461      97.065503     -712.88909      0.011430646    6.1629505e+08
-100  ekin = 120.475212344785 |  erot = 145.417392506096 | edyn = 265.892604850881 | ebond = 47.8717831517163 | eexcv = 0 | estk = -830.4742812081 | ehbond = -0.00854411654531648 | exstk = -127.882986813042 | ecoaxstk = 0 | edh = 29.8018073865321 | epot = -880.692221599439 | etot = -614.799616748558
-200  ekin = 122.688065747279 |  erot = 137.837106660248 | edyn = 260.525172407526 | ebond = 47.297353317132 | eexcv = 0 | estk = -841.788850045802 | ehbond = -0.264332016929231 | exstk = -118.167108622854 | ecoaxstk = 0 | edh = 31.6009297795535 | epot = -881.3220075889 | etot = -620.796835181374
-300  ekin = 140.086279902246 |  erot = 123.055856287359 | edyn = 263.142136189604 | ebond = 42.5599013335865 | eexcv = 0 | estk = -854.354483125503 | ehbond = -0.0849182518632697 | exstk = -111.091592265975 | ecoaxstk = 0 | edh = 31.6034903376528 | epot = -891.367601972102 | etot = -628.225465782497
-400  ekin = 116.8541620321 |  erot = 124.88169782644 | edyn = 241.73585985854 | ebond = 46.3720128205215 | eexcv = 0.0666541682442753 | estk = -845.41923949304 | ehbond = -3.28313923280367 | exstk = -113.416853146228 | ecoaxstk = 0 | edh = 32.0736467746796 | epot = -883.606918108626 | etot = -641.871058250086
-500  ekin = 130.702038608831 |  erot = 127.216286819038 | edyn = 257.918325427869 | ebond = 30.5439077097691 | eexcv = 0 | estk = -839.940749793439 | ehbond = -5.67208271314009 | exstk = -112.673805239278 | ecoaxstk = 0 | edh = 32.5793441235777 | epot = -895.16338591251 | etot = -637.245060484641
-600  ekin = 132.717263537256 |  erot = 136.588021258082 | edyn = 269.305284795338 | ebond = 28.5496617641826 | eexcv = 0 | estk = -834.050540480188 | ehbond = -10.5253035536279 | exstk = -115.303395339599 | ecoaxstk = 0 | edh = 33.2298834561446 | epot = -898.099694153087 | etot = -628.794409357749
-700  ekin = 149.681658289629 |  erot = 140.322096822888 | edyn = 290.003755112517 | ebond = 35.875698536921 | eexcv = 0 | estk = -859.068290536299 | ehbond = -15.5810235823248 | exstk = -114.87175435314 | ecoaxstk = 0 | edh = 33.7954563734944 | epot = -919.849913561349 | etot = -629.846158448832
-800  ekin = 131.195981656078 |  erot = 143.458323140758 | edyn = 274.654304796836 | ebond = 34.4172322777911 | eexcv = 0 | estk = -846.722396315299 | ehbond = -17.8910992107673 | exstk = -111.031728221183 | ecoaxstk = 0 | edh = 33.6575552427632 | epot = -907.570436226695 | etot = -632.916131429859
-900  ekin = 135.456055601711 |  erot = 140.385194713822 | edyn = 275.841250315533 | ebond = 54.8988442553304 | eexcv = 0 | estk = -840.505519142 | ehbond = -27.6975513333413 | exstk = -109.497257406609 | ecoaxstk = 0 | edh = 34.1559080433736 | epot = -888.645575583246 | etot = -612.804325267713
-1000  ekin = 148.907919815446 |  erot = 146.069243980931 | edyn = 294.977163796378 | ebond = 42.499565871427 | eexcv = 0 | estk = -833.370089724663 | ehbond = -27.4480617275862 | exstk = -107.736926821972 | ecoaxstk = 0 | edh = 34.3267361410808 | epot = -891.728776261713 | etot = -596.751612465335
-1100  ekin = 140.159034256442 |  erot = 122.5253785683 | edyn = 262.684412824742 | ebond = 36.9229557641068 | eexcv = 0 | estk = -828.42695258972 | ehbond = -36.2274611899156 | exstk = -106.464711614124 | ecoaxstk = 0 | edh = 33.8411777580205 | epot = -900.354991871633 | etot = -637.67057904689
-1200  ekin = 130.102581491601 |  erot = 144.247919289742 | edyn = 274.350500781343 | ebond = 36.5439325293751 | eexcv = 0 | estk = -851.95543131841 | ehbond = -54.1679750240677 | exstk = -108.111616754466 | ecoaxstk = 0 | edh = 34.302271224336 | epot = -943.388819343233 | etot = -669.038318561889
-1300  ekin = 134.566584087236 |  erot = 133.72644467414 | edyn = 268.293028761377 | ebond = 39.9508107849229 | eexcv = 0.0378161177018687 | estk = -845.344524552255 | ehbond = -56.1620566444228 | exstk = -111.75424592927 | ecoaxstk = 0 | edh = 35.1226468925531 | epot = -938.14955333077 | etot = -669.856524569393
-1400  ekin = 137.747847539337 |  erot = 136.756098317413 | edyn = 274.503945856751 | ebond = 40.8654319612462 | eexcv = 0 | estk = -860.877293824438 | ehbond = -62.4913264480311 | exstk = -113.91988278036 | ecoaxstk = 0 | edh = 34.5294819977678 | epot = -961.893589093814 | etot = -687.389643237064
-1500  ekin = 121.63728838034 |  erot = 141.175842688436 | edyn = 262.813131068776 | ebond = 43.9668655718939 | eexcv = 0 | estk = -834.979111827273 | ehbond = -57.7343655353806 | exstk = -112.554578269201 | ecoaxstk = 0 | edh = 34.4636382196933 | epot = -926.837551840268 | etot = -664.024420771492
-1600  ekin = 133.970002221069 |  erot = 147.108138832918 | edyn = 281.078141053987 | ebond = 42.9736428557889 | eexcv = 0 | estk = -842.196285941568 | ehbond = -67.9052703451104 | exstk = -121.584034212549 | ecoaxstk = 0 | edh = 34.2391263745753 | epot = -954.472821268863 | etot = -673.394680214876
-1700  ekin = 130.324081002177 |  erot = 128.748423021461 | edyn = 259.072504023639 | ebond = 40.9197634049574 | eexcv = 0.211906182760158 | estk = -829.341318481876 | ehbond = -72.5385629430084 | exstk = -115.874277289017 | ecoaxstk = 0 | edh = 34.2410408118216 | epot = -942.381448314362 | etot = -683.308944290724
-1800  ekin = 125.746760584372 |  erot = 141.486827326976 | edyn = 267.233587911348 | ebond = 44.2470019120282 | eexcv = 0 | estk = -831.753380315118 | ehbond = -76.1901932326262 | exstk = -109.789120085362 | ecoaxstk = 0 | edh = 34.4674772227269 | epot = -939.018214498351 | etot = -671.784626587003
-1900  ekin = 150.515225105083 |  erot = 132.770623499226 | edyn = 283.285848604309 | ebond = 46.5328664649122 | eexcv = 0 | estk = -845.611068924798 | ehbond = -84.2869468758261 | exstk = -115.096144841264 | ecoaxstk = 0 | edh = 34.9041977986944 | epot = -963.557096378281 | etot = -680.271247773973
-2000  ekin = 140.401647562377 |  erot = 131.591257079653 | edyn = 271.992904642031 | ebond = 48.7434378971517 | eexcv = 0 | estk = -855.726903582616 | ehbond = -76.9971213029605 | exstk = -123.672069128577 | ecoaxstk = 0 | edh = 34.3973997967342 | epot = -973.255256320267 | etot = -701.262351678236
-2100  ekin = 132.14659226904 |  erot = 136.491459889609 | edyn = 268.638052158648 | ebond = 42.5973755757546 | eexcv = 0 | estk = -826.996034520452 | ehbond = -99.2012148433957 | exstk = -109.439763411038 | ecoaxstk = 0 | edh = 35.399646193649 | epot = -957.639991005482 | etot = -689.001938846834
-2200  ekin = 136.855979761544 |  erot = 144.111615911717 | edyn = 280.967595673261 | ebond = 41.101297042379 | eexcv = 0 | estk = -850.670184045623 | ehbond = -106.47036098338 | exstk = -118.500730053511 | ecoaxstk = 0 | edh = 35.847257403063 | epot = -998.692720637072 | etot = -717.725124963811
-2300  ekin = 132.42915561931 |  erot = 136.80885952567 | edyn = 269.23801514498 | ebond = 48.2738698628682 | eexcv = 0 | estk = -850.419174377533 | ehbond = -113.354227688917 | exstk = -122.643652400753 | ecoaxstk = 0 | edh = 35.4683190790169 | epot = -1002.67486552532 | etot = -733.436850380339
-2400  ekin = 146.930415873998 |  erot = 123.476735148994 | edyn = 270.407151022992 | ebond = 38.9663332196824 | eexcv = 0 | estk = -855.321538074276 | ehbond = -110.918402833662 | exstk = -127.219720923255 | ecoaxstk = 0 | edh = 35.368667588372 | epot = -1019.12466102314 | etot = -748.717510000147
-2500  ekin = 126.736089860459 |  erot = 123.625285584325 | edyn = 250.361375444784 | ebond = 42.7201200999832 | eexcv = 0 | estk = -850.361078521657 | ehbond = -126.358500234177 | exstk = -120.339161331181 | ecoaxstk = 0 | edh = 36.5544885283159 | epot = -1017.78413145871 | etot = -767.422756013931
-2600  ekin = 146.594517973571 |  erot = 113.391640508229 | edyn = 259.9861584818 | ebond = 47.7836100855207 | eexcv = 0 | estk = -859.940204140362 | ehbond = -136.761548945999 | exstk = -119.709822914791 | ecoaxstk = 0 | edh = 37.6390043524776 | epot = -1030.98896156315 | etot = -771.002803081354
-2700  ekin = 131.15748271098 |  erot = 132.119933693049 | edyn = 263.277416404029 | ebond = 52.3671867927799 | eexcv = 0 | estk = -874.740547804724 | ehbond = -122.127527555214 | exstk = -114.850768903053 | ecoaxstk = 0 | edh = 38.0871686649507 | epot = -1021.26448880526 | etot = -757.987072401232
-2800  ekin = 131.166896469547 |  erot = 133.062162717029 | edyn = 264.229059186575 | ebond = 38.7874649221813 | eexcv = 0 | estk = -845.332308330109 | ehbond = -129.868170483678 | exstk = -129.30477345055 | ecoaxstk = 0 | edh = 37.630609386019 | epot = -1028.08717795614 | etot = -763.858118769561
-2900  ekin = 131.969350032113 |  erot = 124.436038173893 | edyn = 256.405388206005 | ebond = 37.4896986269915 | eexcv = 0.0359823939744465 | estk = -852.424145408479 | ehbond = -139.229797005032 | exstk = -109.146819748341 | ecoaxstk = 0 | edh = 38.8351243932551 | epot = -1024.43995674763 | etot = -768.034568541626
-3000  ekin = 131.924696067986 |  erot = 129.323128429638 | edyn = 261.247824497624 | ebond = 39.4535293807308 | eexcv = 0 | estk = -837.495590505741 | ehbond = -137.09485290641 | exstk = -130.742048624242 | ecoaxstk = 0 | edh = 38.1736839099357 | epot = -1027.70527874573 | etot = -766.457454248103
-3100  ekin = 130.643268314087 |  erot = 129.99718099479 | edyn = 260.640449308877 | ebond = 41.9506287656732 | eexcv = 0.37877073891185 | estk = -824.081109160902 | ehbond = -150.854988894701 | exstk = -126.407028719163 | ecoaxstk = 0 | edh = 38.232214730761 | epot = -1020.78151253942 | etot = -760.141063230543
-3200  ekin = 135.678942470361 |  erot = 114.647009506983 | edyn = 250.325951977344 | ebond = 47.2605842441168 | eexcv = 0.0952915221475563 | estk = -824.062515257801 | ehbond = -152.992340719494 | exstk = -129.662053283044 | ecoaxstk = 0 | edh = 37.841339636131 | epot = -1021.51969385794 | etot = -771.193741880599
-3300  ekin = 141.041969735455 |  erot = 137.684749950911 | edyn = 278.726719686366 | ebond = 39.6389640744607 | eexcv = 0.0707990189879301 | estk = -840.628865123544 | ehbond = -143.97010205687 | exstk = -124.648038234224 | ecoaxstk = 0 | edh = 37.1463839527359 | epot = -1032.39085836845 | etot = -753.664138682087
-3400  ekin = 116.816051418832 |  erot = 117.318079607994 | edyn = 234.134131026826 | ebond = 37.5971543531879 | eexcv = 0 | estk = -838.345952511876 | ehbond = -147.539457754081 | exstk = -127.740311086562 | ecoaxstk = 0 | edh = 36.1062752422386 | epot = -1039.92229175709 | etot = -805.788160730267
-3500  ekin = 128.12667613303 |  erot = 154.937131083704 | edyn = 283.063807216734 | ebond = 43.1299608573673 | eexcv = 0 | estk = -847.625711916424 | ehbond = -147.893561163054 | exstk = -137.29738018889 | ecoaxstk = 0 | edh = 35.7848616591374 | epot = -1053.90183075186 | etot = -770.838023535129
-3600  ekin = 134.140909768317 |  erot = 146.545495811713 | edyn = 280.68640558003 | ebond = 46.017750327279 | eexcv = 0 | estk = -831.262021450059 | ehbond = -165.610289520127 | exstk = -136.402872269405 | ecoaxstk = 0 | edh = 35.2029411763474 | epot = -1052.05449173597 | etot = -771.368086155935
-3700  ekin = 114.253111410341 |  erot = 141.972476685895 | edyn = 256.225588096236 | ebond = 42.7196178023246 | eexcv = 0.00118373664653185 | estk = -828.653915660532 | ehbond = -159.45392002603 | exstk = -134.424169103984 | ecoaxstk = 0 | edh = 35.6068202606984 | epot = -1044.20438299088 | etot = -787.978794894641
-3800  ekin = 128.963331671941 |  erot = 130.827173894298 | edyn = 259.79050556624 | ebond = 40.6806325806992 | eexcv = 0 | estk = -820.626765588866 | ehbond = -153.788671463448 | exstk = -135.200957453023 | ecoaxstk = 0 | edh = 35.3815119953603 | epot = -1033.55424992928 | etot = -773.763744363038
-3900  ekin = 142.393926463237 |  erot = 144.245705860798 | edyn = 286.639632324035 | ebond = 56.718297809619 | eexcv = 0 | estk = -850.886427353309 | ehbond = -146.887087731589 | exstk = -139.070547455453 | ecoaxstk = 0 | edh = 35.3388464752188 | epot = -1044.78691825551 | etot = -758.147285931477
-4000  ekin = 146.333218059523 |  erot = 135.713429383437 | edyn = 282.04664744296 | ebond = 44.9076530815141 | eexcv = 0 | estk = -835.607279267422 | ehbond = -149.517131461046 | exstk = -127.072461249452 | ecoaxstk = 0 | edh = 35.5662669595015 | epot = -1031.7229519369 | etot = -749.676304493945
-4100  ekin = 147.706485443833 |  erot = 141.163288751609 | edyn = 288.869774195442 | ebond = 46.8989515795824 | eexcv = 0 | estk = -848.522521346241 | ehbond = -158.703971047719 | exstk = -140.421409417373 | ecoaxstk = 0 | edh = 35.5767848023018 | epot = -1065.17216542945 | etot = -776.302391234007
-4200  ekin = 124.47845778657 |  erot = 129.350368030059 | edyn = 253.828825816629 | ebond = 50.0200123336717 | eexcv = 0 | estk = -845.699504369487 | ehbond = -168.069985654759 | exstk = -136.317162209622 | ecoaxstk = 0 | edh = 35.7690114799978 | epot = -1064.2976284202 | etot = -810.46880260357
-4300  ekin = 139.223045702679 |  erot = 124.641074053441 | edyn = 263.86411975612 | ebond = 41.5170389133379 | eexcv = 0 | estk = -858.563475688495 | ehbond = -169.538482217758 | exstk = -129.777593708232 | ecoaxstk = 0 | edh = 36.3177000864917 | epot = -1080.04481261466 | etot = -816.180692858536
-4400  ekin = 126.680037572705 |  erot = 131.420085478725 | edyn = 258.100123051431 | ebond = 42.6928658837933 | eexcv = 0 | estk = -845.870619027556 | ehbond = -161.76504291478 | exstk = -146.931182333297 | ecoaxstk = 0 | edh = 34.8461713695334 | epot = -1077.02780702231 | etot = -818.927683970877
-4500  ekin = 136.967980086052 |  erot = 131.483503351633 | edyn = 268.451483437684 | ebond = 41.9814742023467 | eexcv = 0.194422723684531 | estk = -843.628993666766 | ehbond = -161.801720949334 | exstk = -124.231157534772 | ecoaxstk = 0 | edh = 35.1340068336445 | epot = -1052.3519683912 | etot = -783.900484953512
-4600  ekin = 136.007971065016 |  erot = 136.104783096479 | edyn = 272.112754161495 | ebond = 46.352785664711 | eexcv = 0 | estk = -851.704217192548 | ehbond = -161.765487110503 | exstk = -137.037368757887 | ecoaxstk = 0 | edh = 34.5030278636407 | epot = -1069.65125953259 | etot = -797.538505371092
-4700  ekin = 122.431348438072 |  erot = 125.542107491546 | edyn = 247.973455929618 | ebond = 43.7013941998695 | eexcv = 0 | estk = -836.646931393217 | ehbond = -165.095518172135 | exstk = -145.241078485034 | ecoaxstk = 0 | edh = 33.6852717791505 | epot = -1069.59686207137 | etot = -821.623406141748
-4800  ekin = 128.702606673407 |  erot = 139.798977747837 | edyn = 268.501584421244 | ebond = 41.4744790928725 | eexcv = 0 | estk = -852.803699398745 | ehbond = -159.376713749294 | exstk = -134.378768543339 | ecoaxstk = 0 | edh = 34.3517364668481 | epot = -1070.73296613166 | etot = -802.231381710414
-4900  ekin = 130.332874971798 |  erot = 128.995547006203 | edyn = 259.328421978001 | ebond = 40.8422957804975 | eexcv = 0 | estk = -820.983820888274 | ehbond = -174.246790099878 | exstk = -138.186110249543 | ecoaxstk = 0 | edh = 34.6384726036751 | epot = -1057.93595285352 | etot = -798.607530875521
-5000  ekin = 129.094389286619 |  erot = 125.354866539024 | edyn = 254.449255825643 | ebond = 36.2874652445806 | eexcv = 0 | estk = -837.966048286673 | ehbond = -149.027738807682 | exstk = -140.753472293672 | ecoaxstk = 0 | edh = 34.6729766072531 | epot = -1056.78681753619 | etot = -802.33756171055
-5100  ekin = 136.706660616127 |  erot = 132.700744449225 | edyn = 269.407405065351 | ebond = 40.7562928873831 | eexcv = 0 | estk = -848.595062559389 | ehbond = -148.029125345162 | exstk = -136.17571325264 | ecoaxstk = 0 | edh = 34.2867219623867 | epot = -1057.75688630742 | etot = -788.34948124207
-5200  ekin = 133.047596457361 |  erot = 120.075950663688 | edyn = 253.12354712105 | ebond = 35.2557446427602 | eexcv = 0.45669142255248 | estk = -835.659998652319 | ehbond = -165.967751190189 | exstk = -125.23658104107 | ecoaxstk = 0 | edh = 34.398060894632 | epot = -1056.75383392363 | etot = -803.630286802583
-5300  ekin = 122.441444105149 |  erot = 117.91610519257 | edyn = 240.357549297719 | ebond = 38.8948785883558 | eexcv = 0.0187807689214522 | estk = -843.338733737429 | ehbond = -163.331088224048 | exstk = -135.799204515175 | ecoaxstk = 0 | edh = 35.111747287555 | epot = -1068.44361983182 | etot = -828.086070534101
-5400  ekin = 120.515840112521 |  erot = 143.132105066633 | edyn = 263.647945179154 | ebond = 49.6681845208343 | eexcv = 0 | estk = -860.017709291953 | ehbond = -161.893806860866 | exstk = -142.1123102235 | ecoaxstk = 0 | edh = 35.0185219236938 | epot = -1079.33711993179 | etot = -815.689174752636
-5500  ekin = 122.085556378096 |  erot = 133.937677287382 | edyn = 256.023233665478 | ebond = 42.0480206821447 | eexcv = 0 | estk = -842.147029437032 | ehbond = -175.787640308712 | exstk = -132.693609267073 | ecoaxstk = 0 | edh = 35.0890229561256 | epot = -1073.49123537455 | etot = -817.468001709068
-5600  ekin = 145.372080462836 |  erot = 132.282116299288 | edyn = 277.654196762124 | ebond = 37.8382332159147 | eexcv = 0 | estk = -844.717246127274 | ehbond = -167.655750613333 | exstk = -141.546038150664 | ecoaxstk = 0 | edh = 34.5071055818678 | epot = -1081.57369609349 | etot = -803.919499331365
-5700  ekin = 123.411387545992 |  erot = 133.268560303984 | edyn = 256.679947849976 | ebond = 43.0460161169725 | eexcv = 0 | estk = -846.864310148601 | ehbond = -172.209580805152 | exstk = -143.394504797943 | ecoaxstk = 0 | edh = 33.7483160725541 | epot = -1085.67406356217 | etot = -828.994115712193
-5800  ekin = 127.151991643919 |  erot = 117.090244958528 | edyn = 244.242236602447 | ebond = 32.8513979820597 | eexcv = 0 | estk = -836.169446900195 | ehbond = -182.886913216476 | exstk = -133.452037247012 | ecoaxstk = 0 | edh = 33.6777767319314 | epot = -1085.97922264969 | etot = -841.736986047244
-5900  ekin = 125.905986394714 |  erot = 129.894014017028 | edyn = 255.800000411742 | ebond = 44.049636807425 | eexcv = 0 | estk = -864.580502525589 | ehbond = -183.068411479543 | exstk = -130.271502169925 | ecoaxstk = 0 | edh = 33.7153583500045 | epot = -1100.15542101763 | etot = -844.355420605885
-6000  ekin = 131.553751286896 |  erot = 118.622927567918 | edyn = 250.176678854813 | ebond = 37.5212951986167 | eexcv = 0 | estk = -862.960894458837 | ehbond = -166.704022230571 | exstk = -130.723140536968 | ecoaxstk = 0 | edh = 33.4634684432658 | epot = -1089.40329358449 | etot = -839.22661472968
-6100  ekin = 138.442523352423 |  erot = 155.515414328248 | edyn = 293.957937680671 | ebond = 42.3613016300782 | eexcv = 0 | estk = -862.116296458328 | ehbond = -154.167681326709 | exstk = -132.05185337789 | ecoaxstk = 0 | edh = 34.5597452442452 | epot = -1071.4147842886 | etot = -777.456846607932
-6200  ekin = 131.351429973523 |  erot = 145.523175856091 | edyn = 276.874605829614 | ebond = 45.3463303962447 | eexcv = 0 | estk = -849.556373506166 | ehbond = -161.738414663193 | exstk = -131.758442710742 | ecoaxstk = 0 | edh = 35.4835452425791 | epot = -1062.22335524128 | etot = -785.348749411663
-6300  ekin = 150.824448650233 |  erot = 135.053866171167 | edyn = 285.878314821399 | ebond = 37.5080955435533 | eexcv = 0 | estk = -850.182253803848 | ehbond = -157.547567072661 | exstk = -135.260415042865 | ecoaxstk = 0 | edh = 35.0762057849997 | epot = -1070.40593459082 | etot = -784.527619769421
-6400  ekin = 141.237293920243 |  erot = 141.763267114307 | edyn = 283.00056103455 | ebond = 45.9620098677759 | eexcv = 0 | estk = -839.078368656276 | ehbond = -154.535309957786 | exstk = -141.477811865138 | ecoaxstk = 0 | edh = 34.6810525395373 | epot = -1054.44842807189 | etot = -771.447867037337
-6500  ekin = 139.096290471204 |  erot = 118.606693571477 | edyn = 257.702984042682 | ebond = 44.623048750036 | eexcv = 0 | estk = -834.0939043346 | ehbond = -155.716047351805 | exstk = -134.322274636047 | ecoaxstk = 0 | edh = 34.1765647265265 | epot = -1045.33261284589 | etot = -787.629628803208
-6600  ekin = 140.228105779447 |  erot = 133.311893002329 | edyn = 273.539998781776 | ebond = 43.4305422784539 | eexcv = 0 | estk = -850.650522962001 | ehbond = -144.287517976064 | exstk = -139.573973438728 | ecoaxstk = 0 | edh = 34.4209826465637 | epot = -1056.66048945178 | etot = -783.120490669999
-6700  ekin = 153.845066185576 |  erot = 128.451293978697 | edyn = 282.296360164274 | ebond = 43.5850300288962 | eexcv = 0 | estk = -819.886414044579 | ehbond = -163.322465080793 | exstk = -142.131784243925 | ecoaxstk = 0 | edh = 33.8685511660498 | epot = -1047.88708217435 | etot = -765.590722010077
-6800  ekin = 121.200890100175 |  erot = 128.506033171402 | edyn = 249.706923271577 | ebond = 46.3610782789118 | eexcv = 0 | estk = -846.855149601128 | ehbond = -159.179422535648 | exstk = -137.31074100903 | ecoaxstk = 0 | edh = 33.6029194814138 | epot = -1063.38131538548 | etot = -813.674392113903
-6900  ekin = 131.82158941096 |  erot = 137.936117920582 | edyn = 269.757707331543 | ebond = 49.9943579082369 | eexcv = 0 | estk = -822.651066191798 | ehbond = -157.307239797756 | exstk = -130.617701472064 | ecoaxstk = 0 | edh = 33.0557293159925 | epot = -1027.52592023739 | etot = -757.768212905846
-7000  ekin = 134.751988822891 |  erot = 134.115499082885 | edyn = 268.867487905775 | ebond = 35.6887885932183 | eexcv = 6.60186063456922e-05 | estk = -840.506484040187 | ehbond = -168.632859049678 | exstk = -128.353990722233 | ecoaxstk = 0 | edh = 33.4440397331957 | epot = -1068.36043946708 | etot = -799.492951561303
-7100  ekin = 136.323272032268 |  erot = 121.839159915201 | edyn = 258.162431947469 | ebond = 39.2388134258902 | eexcv = 0 | estk = -837.576061965762 | ehbond = -154.397466006079 | exstk = -131.955577511648 | ecoaxstk = 0 | edh = 34.2498173044048 | epot = -1050.44047475319 | etot = -792.278042805724
-7200  ekin = 142.129547312596 |  erot = 134.356381514754 | edyn = 276.48592882735 | ebond = 39.6081490594622 | eexcv = 0 | estk = -842.217364558737 | ehbond = -151.60914986539 | exstk = -130.473807225734 | ecoaxstk = 0 | edh = 33.7339335747109 | epot = -1050.95823901569 | etot = -774.472310188339
-7300  ekin = 130.015454749423 |  erot = 147.339767465621 | edyn = 277.355222215044 | ebond = 42.9016832070583 | eexcv = 0 | estk = -839.124675197686 | ehbond = -165.384484399724 | exstk = -134.777932300752 | ecoaxstk = 0 | edh = 34.3099467659395 | epot = -1062.07546192516 | etot = -784.72023971012
-7400  ekin = 136.656964254648 |  erot = 138.060202193122 | edyn = 274.717166447769 | ebond = 43.0773494978395 | eexcv = 0 | estk = -842.366324905741 | ehbond = -164.18546829484 | exstk = -130.684850801979 | ecoaxstk = 0 | edh = 34.0460933035184 | epot = -1060.1132012012 | etot = -785.396034753433
-7500  ekin = 117.177844524156 |  erot = 123.216518877093 | edyn = 240.394363401249 | ebond = 39.1681818124351 | eexcv = 0 | estk = -840.500488074725 | ehbond = -159.355966084928 | exstk = -139.463043835398 | ecoaxstk = 0 | edh = 34.668466880416 | epot = -1065.4828493022 | etot = -825.088485900951
-7600  ekin = 128.80152320142 |  erot = 126.938602650825 | edyn = 255.740125852245 | ebond = 39.4180706965237 | eexcv = 0 | estk = -849.697150532202 | ehbond = -168.757212220812 | exstk = -138.816476489898 | ecoaxstk = 0 | edh = 34.34594318208 | epot = -1083.50682536431 | etot = -827.766699512064
-7700  ekin = 130.481763055652 |  erot = 131.256939611944 | edyn = 261.738702667596 | ebond = 35.1020019455665 | eexcv = 0 | estk = -842.854421966906 | ehbond = -171.774903320144 | exstk = -132.711039995334 | ecoaxstk = 0 | edh = 33.9694795799315 | epot = -1078.26888375689 | etot = -816.53018108929
-7800  ekin = 130.479052365864 |  erot = 127.593942446643 | edyn = 258.072994812507 | ebond = 35.974033134965 | eexcv = 0.125945730183991 | estk = -840.972306504322 | ehbond = -164.678607408824 | exstk = -134.154970815026 | ecoaxstk = 0 | edh = 33.7716455570286 | epot = -1069.93426030599 | etot = -811.861265493486
-7900  ekin = 148.933429337905 |  erot = 123.596200950988 | edyn = 272.529630288893 | ebond = 40.8487191729416 | eexcv = 0 | estk = -857.621730398415 | ehbond = -178.968585727738 | exstk = -131.777491505942 | ecoaxstk = 0 | edh = 34.0914229264909 | epot = -1093.42766553266 | etot = -820.89803524377
-8000  ekin = 141.670844504181 |  erot = 113.03583301361 | edyn = 254.706677517792 | ebond = 42.5330580876588 | eexcv = 0 | estk = -824.625339281787 | ehbond = -169.821909785724 | exstk = -139.419418572434 | ecoaxstk = 0 | edh = 33.6745026052433 | epot = -1057.65910694704 | etot = -802.952429429251
-8100  ekin = 132.339824049014 |  erot = 128.244624327262 | edyn = 260.584448376276 | ebond = 39.0885412331273 | eexcv = 0 | estk = -831.107045932846 | ehbond = -179.584835124797 | exstk = -129.715941964767 | ecoaxstk = 0 | edh = 34.0698041739429 | epot = -1067.24947761534 | etot = -806.665029239063
-8200  ekin = 141.290115688782 |  erot = 134.350121554213 | edyn = 275.640237242995 | ebond = 46.1052418868796 | eexcv = 0 | estk = -838.310959332023 | ehbond = -177.549961332905 | exstk = -131.933498374704 | ecoaxstk = 0 | edh = 33.7431452037195 | epot = -1067.94603194903 | etot = -792.305794706038
-8300  ekin = 122.064998781125 |  erot = 126.430507867942 | edyn = 248.495506649067 | ebond = 33.0535114119109 | eexcv = 0 | estk = -825.768615138567 | ehbond = -165.396734256125 | exstk = -135.677323590588 | ecoaxstk = 0 | edh = 33.4764820832437 | epot = -1060.31267949012 | etot = -811.817172841058
-8400  ekin = 125.451220042395 |  erot = 135.663033479153 | edyn = 261.114253521549 | ebond = 38.8947883652503 | eexcv = 0 | estk = -842.849647108793 | ehbond = -177.412544535065 | exstk = -127.482379157415 | ecoaxstk = 0 | edh = 34.102752744326 | epot = -1074.7470296917 | etot = -813.632776170148
-8500  ekin = 123.92770837518 |  erot = 130.536979307901 | edyn = 254.464687683081 | ebond = 37.312679046605 | eexcv = 0.439164006181563 | estk = -832.785609823381 | ehbond = -173.789306382894 | exstk = -128.087281644586 | ecoaxstk = 0 | edh = 34.1478283734901 | epot = -1062.76252642458 | etot = -808.297838741504
-8600  ekin = 132.224711506653 |  erot = 136.425558653937 | edyn = 268.65027016059 | ebond = 30.7902633723599 | eexcv = 0 | estk = -837.096923741616 | ehbond = -182.486401624462 | exstk = -137.031324368837 | ecoaxstk = 0 | edh = 34.3627767268901 | epot = -1091.46160963566 | etot = -822.811339475074
-8700  ekin = 135.858255213789 |  erot = 143.755272643872 | edyn = 279.613527857661 | ebond = 50.8982664651645 | eexcv = 0 | estk = -838.045700876167 | ehbond = -161.106357666449 | exstk = -138.251288438192 | ecoaxstk = 0 | edh = 35.1627493948042 | epot = -1051.34233112084 | etot = -771.728803263178
-8800  ekin = 124.794128781947 |  erot = 148.133497509247 | edyn = 272.927626291194 | ebond = 50.3489826389782 | eexcv = 0 | estk = -837.962291615991 | ehbond = -167.585761613171 | exstk = -122.249662128898 | ecoaxstk = 0 | edh = 35.0873353286364 | epot = -1042.36139739045 | etot = -769.433771099251
-8900  ekin = 148.736628674637 |  erot = 151.173696208118 | edyn = 299.910324882755 | ebond = 43.2907066327716 | eexcv = 0 | estk = -853.084236135659 | ehbond = -167.787220949577 | exstk = -146.613731187603 | ecoaxstk = 0 | edh = 33.8963102691679 | epot = -1090.2981713709 | etot = -790.387846488145
-9000  ekin = 134.955834792939 |  erot = 134.641591767947 | edyn = 269.597426560886 | ebond = 42.9195080982277 | eexcv = 0 | estk = -840.72366116341 | ehbond = -166.000062778338 | exstk = -139.589113522949 | ecoaxstk = 0 | edh = 34.4809690587551 | epot = -1068.91236030771 | etot = -799.314933746829
-9100  ekin = 137.738062160132 |  erot = 138.873557928728 | edyn = 276.611620088861 | ebond = 42.5978978270958 | eexcv = 0 | estk = -842.327323471829 | ehbond = -161.194512563168 | exstk = -133.032792456831 | ecoaxstk = 0 | edh = 35.3084647141472 | epot = -1058.64826595058 | etot = -782.036645861724
-9200  ekin = 139.70508037053 |  erot = 147.803465506646 | edyn = 287.508545877175 | ebond = 43.5013263511075 | eexcv = 0.138200670846553 | estk = -854.776507363407 | ehbond = -167.393315947148 | exstk = -136.502827439311 | ecoaxstk = 0 | edh = 36.1480858816015 | epot = -1078.88503784631 | etot = -791.376491969135
-9300  ekin = 143.663344996638 |  erot = 118.09616969873 | edyn = 261.759514695368 | ebond = 41.6577314003907 | eexcv = 0.0430863899801169 | estk = -857.52902989585 | ehbond = -157.753509333564 | exstk = -138.425831219634 | ecoaxstk = 0 | edh = 35.378213367076 | epot = -1076.6293392916 | etot = -814.869824596233
-9400  ekin = 139.491467551037 |  erot = 126.59820305116 | edyn = 266.089670602198 | ebond = 51.5084256234909 | eexcv = 0.599317047540076 | estk = -837.784180853303 | ehbond = -165.742171643271 | exstk = -133.749048185594 | ecoaxstk = 0 | edh = 35.3463865943921 | epot = -1049.82127141674 | etot = -783.731600814546
-9500  ekin = 150.332652580757 |  erot = 142.031498708284 | edyn = 292.364151289041 | ebond = 47.8065040717127 | eexcv = 0.531015667724655 | estk = -837.358662430868 | ehbond = -180.326088381032 | exstk = -145.75567212169 | ecoaxstk = 0 | edh = 34.1142718188514 | epot = -1080.9886313753 | etot = -788.62448008626
-9600  ekin = 150.97959791116 |  erot = 132.353744264086 | edyn = 283.333342175246 | ebond = 35.2502512683891 | eexcv = 0 | estk = -836.422529629599 | ehbond = -174.071120212921 | exstk = -146.780158020358 | ecoaxstk = 0 | edh = 33.7726159515855 | epot = -1088.2509406429 | etot = -804.917598467657
-9700  ekin = 138.326714574879 |  erot = 137.643100784092 | edyn = 275.969815358972 | ebond = 43.8066209571203 | eexcv = 0 | estk = -824.311646878157 | ehbond = -173.991640873029 | exstk = -144.079258437483 | ecoaxstk = 0 | edh = 33.2261947738181 | epot = -1065.34973045773 | etot = -789.379915098759
-9800  ekin = 149.637104582509 |  erot = 124.61821811842 | edyn = 274.25532270093 | ebond = 39.9463264909742 | eexcv = 0 | estk = -841.0568472942 | ehbond = -172.913267485603 | exstk = -133.459072325278 | ecoaxstk = 0 | edh = 32.8945977013107 | epot = -1074.5882629128 | etot = -800.332940211866
-9900  ekin = 147.226183134389 |  erot = 136.158739389343 | edyn = 283.384922523732 | ebond = 34.9679888908008 | eexcv = 0 | estk = -838.268520540635 | ehbond = -175.554477620423 | exstk = -141.745386320986 | ecoaxstk = 0 | edh = 32.7409372668617 | epot = -1087.85945832438 | etot = -804.474535800649
-10000  ekin = 125.281453651332 |  erot = 150.970721590094 | edyn = 276.252175241427 | ebond = 30.8841045686364 | eexcv = 0 | estk = -841.054933908605 | ehbond = -158.042191105423 | exstk = -138.371420874679 | ecoaxstk = 0 | edh = 32.82109616714 | epot = -1073.76334515293 | etot = -797.511169911505
-10100  ekin = 130.916955245453 |  erot = 125.521502209732 | edyn = 256.438457455185 | ebond = 31.7870240907553 | eexcv = 0 | estk = -825.423040236946 | ehbond = -173.581458887864 | exstk = -132.956018654384 | ecoaxstk = 0 | edh = 32.7196998086426 | epot = -1067.4537938798 | etot = -811.015336424611
-10200  ekin = 140.219991771291 |  erot = 128.637166675919 | edyn = 268.85715844721 | ebond = 44.5681321642101 | eexcv = 0.141661593961753 | estk = -829.70963605239 | ehbond = -187.665397548736 | exstk = -124.930043062311 | ecoaxstk = 0 | edh = 32.9801465612202 | epot = -1064.61513634404 | etot = -795.757977896835
-10300  ekin = 132.989367738438 |  erot = 153.408562129748 | edyn = 286.397929868186 | ebond = 38.0107627371406 | eexcv = 0 | estk = -821.36060543735 | ehbond = -178.420971900247 | exstk = -135.841739373432 | ecoaxstk = 0 | edh = 33.1494180913725 | epot = -1064.46313588252 | etot = -778.06520601433
-10400  ekin = 148.221889003882 |  erot = 139.165946711181 | edyn = 287.387835715063 | ebond = 34.7193632246597 | eexcv = 0 | estk = -838.539809494911 | ehbond = -172.939659341862 | exstk = -142.580519065935 | ecoaxstk = 0 | edh = 33.2331323380716 | epot = -1086.10749233998 | etot = -798.719656624914
-10500  ekin = 129.375609679372 |  erot = 120.843233797775 | edyn = 250.218843477147 | ebond = 44.7760036925956 | eexcv = 0 | estk = -838.518111056795 | ehbond = -183.970528963096 | exstk = -141.094180051102 | ecoaxstk = 0 | edh = 32.975623011823 | epot = -1085.83119336657 | etot = -835.612349889426
-10600  ekin = 154.576081768684 |  erot = 133.577974553606 | edyn = 288.15405632229 | ebond = 39.6394341854933 | eexcv = 0 | estk = -847.353996739217 | ehbond = -185.908678425003 | exstk = -146.362107820637 | ecoaxstk = 0 | edh = 32.9577952859792 | epot = -1107.02755351338 | etot = -818.873497191095
-10700  ekin = 129.971874976764 |  erot = 139.558123427293 | edyn = 269.529998404057 | ebond = 41.058361394974 | eexcv = 0 | estk = -837.608029078523 | ehbond = -170.764486163866 | exstk = -138.150167967853 | ecoaxstk = 0 | edh = 33.2925627355496 | epot = -1072.17175907972 | etot = -802.641760675662
-10800  ekin = 128.812067471021 |  erot = 130.643132178097 | edyn = 259.455199649119 | ebond = 40.3952671388755 | eexcv = 0 | estk = -847.220107691855 | ehbond = -181.503040057459 | exstk = -133.718098792256 | ecoaxstk = 0 | edh = 34.2014989468469 | epot = -1087.84448045585 | etot = -828.389280806728
-10900  ekin = 131.105835304373 |  erot = 126.49480589101 | edyn = 257.600641195384 | ebond = 42.8164335071805 | eexcv = 0 | estk = -833.153086047839 | ehbond = -172.722714960975 | exstk = -139.200177503361 | ecoaxstk = 0 | edh = 34.2819113590352 | epot = -1067.97763364596 | etot = -810.376992450576
-11000  ekin = 114.427982509652 |  erot = 124.137049307669 | edyn = 238.565031817321 | ebond = 47.1756742787848 | eexcv = 0 | estk = -833.735281604975 | ehbond = -185.227406605627 | exstk = -136.923080575497 | ecoaxstk = 0 | edh = 33.64754030051 | epot = -1075.0625542068 | etot = -836.497522389483
-11100  ekin = 125.807226757891 |  erot = 143.330620694538 | edyn = 269.137847452429 | ebond = 47.4987177543928 | eexcv = 0 | estk = -824.301868126747 | ehbond = -171.741654739534 | exstk = -142.381929636039 | ecoaxstk = 0 | edh = 33.9070265586284 | epot = -1057.0197081893 | etot = -787.88186073687
-11200  ekin = 136.508301742918 |  erot = 127.736490828656 | edyn = 264.244792571573 | ebond = 51.7735113161202 | eexcv = 0 | estk = -843.006276309358 | ehbond = -172.785629573768 | exstk = -138.877069347743 | ecoaxstk = 0 | edh = 33.7185149961326 | epot = -1069.17694891862 | etot = -804.932156347043
-11300  ekin = 127.191296333974 |  erot = 128.780731169824 | edyn = 255.972027503797 | ebond = 39.0753556450746 | eexcv = 0 | estk = -828.23218550837 | ehbond = -175.409852772231 | exstk = -143.080763679862 | ecoaxstk = 0 | edh = 33.1778086227667 | epot = -1074.46963769262 | etot = -818.497610188825
-11400  ekin = 133.445077980394 |  erot = 135.97498087967 | edyn = 269.420058860064 | ebond = 40.9651479813578 | eexcv = 0 | estk = -846.618449575331 | ehbond = -166.299031591743 | exstk = -151.462831000555 | ecoaxstk = 0 | edh = 32.577850779944 | epot = -1090.83731340633 | etot = -821.417254546263
-11500  ekin = 121.746598915242 |  erot = 133.256632721663 | edyn = 255.003231636905 | ebond = 42.3188754074468 | eexcv = 0 | estk = -830.024432587136 | ehbond = -176.668011031083 | exstk = -135.185326841588 | ecoaxstk = 0 | edh = 32.4674634487138 | epot = -1067.09143160365 | etot = -812.088199966741
-11600  ekin = 128.517594112245 |  erot = 117.450702492065 | edyn = 245.96829660431 | ebond = 35.4583108747437 | eexcv = 0 | estk = -844.937777436072 | ehbond = -161.684019420381 | exstk = -146.275572501329 | ecoaxstk = 0 | edh = 32.4844154557772 | epot = -1084.95464302726 | etot = -838.986346422952
-11700  ekin = 117.424768200878 |  erot = 142.154877750775 | edyn = 259.579645951653 | ebond = 36.5708343886015 | eexcv = 0 | estk = -839.772324040479 | ehbond = -164.493550387398 | exstk = -145.864417740514 | ecoaxstk = 0 | edh = 32.1212883309321 | epot = -1081.43816944886 | etot = -821.858523497204
-11800  ekin = 117.884116727417 |  erot = 137.213983608057 | edyn = 255.098100335473 | ebond = 38.0545460448033 | eexcv = 0 | estk = -840.208125528463 | ehbond = -162.7066164529 | exstk = -141.87787986613 | ecoaxstk = 0 | edh = 32.513690372064 | epot = -1074.22438543063 | etot = -819.126285095152
-11900  ekin = 123.932873716595 |  erot = 133.101123425823 | edyn = 257.033997142418 | ebond = 40.7461991311698 | eexcv = 0 | estk = -857.91372538826 | ehbond = -159.132628374322 | exstk = -146.992825395778 | ecoaxstk = 0 | edh = 33.5877915513088 | epot = -1089.70518847588 | etot = -832.671191333464
-12000  ekin = 132.460649702929 |  erot = 132.800667194435 | edyn = 265.261316897365 | ebond = 35.6080421738634 | eexcv = 0 | estk = -834.909480596421 | ehbond = -175.67262749466 | exstk = -147.168375149527 | ecoaxstk = 0 | edh = 33.8872111208147 | epot = -1088.25522994593 | etot = -822.993913048566
-12100  ekin = 135.218335962343 |  erot = 139.201519481568 | edyn = 274.419855443911 | ebond = 30.4160506631664 | eexcv = 0 | estk = -829.269959634491 | ehbond = -187.297072358117 | exstk = -132.792484260601 | ecoaxstk = 0 | edh = 34.1669354904988 | epot = -1084.77653009954 | etot = -810.356674655633
-12200  ekin = 125.18491508494 |  erot = 135.411490039967 | edyn = 260.596405124908 | ebond = 42.4283006773191 | eexcv = 0 | estk = -860.435713780562 | ehbond = -168.638786988587 | exstk = -142.34196411665 | ecoaxstk = 0 | edh = 34.6536962690969 | epot = -1094.33446793938 | etot = -833.738062814475
-12300  ekin = 133.24807082861 |  erot = 139.721085798456 | edyn = 272.969156627066 | ebond = 41.7879845743452 | eexcv = 0 | estk = -847.531908769338 | ehbond = -182.752115577006 | exstk = -141.4445928561 | ecoaxstk = 0 | edh = 34.758849774204 | epot = -1095.18178285389 | etot = -822.212626226828
-12400  ekin = 146.230840599209 |  erot = 124.974977712324 | edyn = 271.205818311533 | ebond = 37.2690715822233 | eexcv = 0 | estk = -848.751552584706 | ehbond = -174.510439799389 | exstk = -142.120552709787 | ecoaxstk = 0 | edh = 33.7288620919886 | epot = -1094.38461141967 | etot = -823.178793108137
-12500  ekin = 136.908598901611 |  erot = 126.944780884126 | edyn = 263.853379785737 | ebond = 42.2503690173006 | eexcv = 0 | estk = -834.443462934111 | ehbond = -182.732472012428 | exstk = -139.877126677524 | ecoaxstk = 0 | edh = 33.6082435552269 | epot = -1081.19444905154 | etot = -817.341069265798
-12600  ekin = 132.19546043627 |  erot = 129.598047178112 | edyn = 261.793507614382 | ebond = 41.3120559103492 | eexcv = 0 | estk = -836.424458426979 | ehbond = -171.324482325983 | exstk = -147.116145329878 | ecoaxstk = 0 | edh = 33.2243957082876 | epot = -1080.3286344642 | etot = -818.53512684982
-12700  ekin = 128.417839873928 |  erot = 140.613216018221 | edyn = 269.031055892149 | ebond = 46.3893448443306 | eexcv = 0 | estk = -837.259195249243 | ehbond = -168.635852092236 | exstk = -138.918863210421 | ecoaxstk = 0 | edh = 34.0374685963359 | epot = -1064.38709711123 | etot = -795.356041219085
-12800  ekin = 141.890512993092 |  erot = 148.192564506335 | edyn = 290.083077499427 | ebond = 34.457275370497 | eexcv = 0.142041781006306 | estk = -853.68713824156 | ehbond = -183.910534779548 | exstk = -123.757996825136 | ecoaxstk = 0 | edh = 35.0495477278003 | epot = -1091.70680496694 | etot = -801.623727467513
-12900  ekin = 140.769844066834 |  erot = 123.813632170501 | edyn = 264.583476237335 | ebond = 41.4915443071158 | eexcv = 0.107387715238011 | estk = -824.002836653145 | ehbond = -174.281414856314 | exstk = -139.940191248438 | ecoaxstk = 0 | edh = 34.0790891273875 | epot = -1062.54642160816 | etot = -797.962945370821
-13000  ekin = 137.918643712068 |  erot = 132.162840630058 | edyn = 270.081484342126 | ebond = 46.6362014281794 | eexcv = 0 | estk = -820.556024961471 | ehbond = -184.47606446431 | exstk = -140.034352562801 | ecoaxstk = 0 | edh = 33.4255869072057 | epot = -1065.0046536532 | etot = -794.923169311071
-13100  ekin = 125.589059748052 |  erot = 129.969277754822 | edyn = 255.558337502873 | ebond = 40.5246473613303 | eexcv = 0 | estk = -823.085786000714 | ehbond = -169.697892987745 | exstk = -150.582076610043 | ecoaxstk = 0 | edh = 33.5083891033642 | epot = -1069.33271913381 | etot = -813.774381630934
-13200  ekin = 118.952543518665 |  erot = 129.795434664208 | edyn = 248.747978182873 | ebond = 41.2807965016725 | eexcv = 0 | estk = -828.408043834688 | ehbond = -168.949656705274 | exstk = -140.059954596096 | ecoaxstk = 0 | edh = 33.7817880473902 | epot = -1062.35507058699 | etot = -813.607092404121
-13300  ekin = 132.724167254797 |  erot = 140.016204404774 | edyn = 272.74037165957 | ebond = 38.7112759705361 | eexcv = 0.112976197830055 | estk = -826.162025216187 | ehbond = -189.870043084314 | exstk = -152.249543258527 | ecoaxstk = 0 | edh = 32.9449563429248 | epot = -1096.51240304774 | etot = -823.772031388167
-13400  ekin = 143.983922896221 |  erot = 147.230858239371 | edyn = 291.214781135592 | ebond = 40.4600268543673 | eexcv = 0.000476495978147805 | estk = -838.159688165762 | ehbond = -173.862973213953 | exstk = -153.61267669212 | ecoaxstk = 0 | edh = 32.8941821488009 | epot = -1092.28065257269 | etot = -801.065871437098
-13500  ekin = 128.427070735493 |  erot = 141.581212329056 | edyn = 270.008283064549 | ebond = 31.5205729880401 | eexcv = 0 | estk = -820.996232493037 | ehbond = -172.273906340762 | exstk = -136.119447897022 | ecoaxstk = 0 | edh = 33.2898245822946 | epot = -1064.57918916049 | etot = -794.570906095938
-13600  ekin = 124.233051466142 |  erot = 151.605674131538 | edyn = 275.83872559768 | ebond = 49.8558099346118 | eexcv = 0 | estk = -836.573546627246 | ehbond = -168.743708746193 | exstk = -143.613557476004 | ecoaxstk = 0 | edh = 33.6104632469013 | epot = -1065.46453966793 | etot = -789.625814070249
-13700  ekin = 139.669635816922 |  erot = 130.794064729224 | edyn = 270.463700546146 | ebond = 37.5546895530211 | eexcv = 0 | estk = -846.910979369992 | ehbond = -174.060203901573 | exstk = -142.648000247891 | ecoaxstk = 0 | edh = 33.3394121497443 | epot = -1092.72508181669 | etot = -822.261381270544
-13800  ekin = 136.025180565224 |  erot = 130.550896104704 | edyn = 266.576076669928 | ebond = 39.3402742179507 | eexcv = 0.648302136339218 | estk = -837.080529749384 | ehbond = -185.293140170711 | exstk = -150.460711825729 | ecoaxstk = 0 | edh = 33.7227870361193 | epot = -1099.12301835542 | etot = -832.546941685487
-13900  ekin = 111.811380020341 |  erot = 121.396710915674 | edyn = 233.208090936015 | ebond = 40.299856557847 | eexcv = 0 | estk = -828.994658386495 | ehbond = -188.165539608015 | exstk = -143.005661805275 | ecoaxstk = 0 | edh = 34.7017708072289 | epot = -1085.16423243471 | etot = -851.956141498694
-14000  ekin = 127.700496142814 |  erot = 140.199266961413 | edyn = 267.899763104227 | ebond = 37.0034140913923 | eexcv = 0 | estk = -841.216264160039 | ehbond = -176.826880418695 | exstk = -146.698439236626 | ecoaxstk = 0 | edh = 34.9526054397923 | epot = -1092.78556428418 | etot = -824.885801179948
-14100  ekin = 129.148608298039 |  erot = 128.980492929618 | edyn = 258.129101227658 | ebond = 48.224177891052 | eexcv = 0 | estk = -847.017641162895 | ehbond = -177.203556755121 | exstk = -140.343478406355 | ecoaxstk = 0 | edh = 34.7050942471776 | epot = -1081.63540418614 | etot = -823.506302958484
-14200  ekin = 131.345817708625 |  erot = 141.693007194714 | edyn = 273.038824903339 | ebond = 43.5450901298357 | eexcv = 0 | estk = -829.881463903348 | ehbond = -179.416947123896 | exstk = -147.928883926044 | ecoaxstk = 0 | edh = 34.9467292401175 | epot = -1078.73547558333 | etot = -805.696650679996
-14300  ekin = 135.289057645194 |  erot = 146.71067113751 | edyn = 281.999728782704 | ebond = 41.3395049755008 | eexcv = 0.178519428241708 | estk = -826.183838972013 | ehbond = -188.25039673912 | exstk = -131.536595766644 | ecoaxstk = 0 | edh = 35.1494922623946 | epot = -1069.30331481164 | etot = -787.303586028937
-14400  ekin = 127.542482691478 |  erot = 131.361080109538 | edyn = 258.903562801016 | ebond = 50.639280187812 | eexcv = 0 | estk = -832.781870708422 | ehbond = -161.970613798247 | exstk = -137.31266755263 | ecoaxstk = 0 | edh = 34.2629952870903 | epot = -1047.1628765844 | etot = -788.259313783381
-14500  ekin = 138.208234152188 |  erot = 123.618613314718 | edyn = 261.826847466905 | ebond = 47.3768318256565 | eexcv = 0 | estk = -830.347917694554 | ehbond = -183.071751347556 | exstk = -132.946169564749 | ecoaxstk = 0 | edh = 33.8159739074961 | epot = -1065.17303287371 | etot = -803.3461854068
-14600  ekin = 128.506417175342 |  erot = 147.874997940966 | edyn = 276.381415116308 | ebond = 39.603222710634 | eexcv = 0 | estk = -845.118175308065 | ehbond = -165.213985918157 | exstk = -133.71685276025 | ecoaxstk = 0 | edh = 34.145170771399 | epot = -1070.30062050444 | etot = -793.91920538813
-14700  ekin = 145.804745692179 |  erot = 130.022638136076 | edyn = 275.827383828254 | ebond = 46.2180847024124 | eexcv = 0 | estk = -824.258747807304 | ehbond = -175.184547999548 | exstk = -136.994658260882 | ecoaxstk = 0 | edh = 33.7399740886059 | epot = -1056.47989527672 | etot = -780.652511448462
-14800  ekin = 128.636574969597 |  erot = 127.841784499319 | edyn = 256.478359468916 | ebond = 41.6610802086547 | eexcv = 0 | estk = -809.474253948787 | ehbond = -169.213886490803 | exstk = -132.415974580541 | ecoaxstk = 0 | edh = 33.6821645579823 | epot = -1035.76087025349 | etot = -779.282510784577
-14900  ekin = 139.136256867666 |  erot = 130.876450903931 | edyn = 270.012707771597 | ebond = 44.7497926524579 | eexcv = 0 | estk = -827.025511060531 | ehbond = -182.305952365641 | exstk = -131.825571852367 | ecoaxstk = 0 | edh = 33.5718016866887 | epot = -1062.83544093939 | etot = -792.822733167795
-15000  ekin = 130.259159549441 |  erot = 131.395432219569 | edyn = 261.654591769009 | ebond = 43.2390701889475 | eexcv = 0.0640551862348051 | estk = -817.705968931089 | ehbond = -177.797762145475 | exstk = -131.787327909797 | ecoaxstk = 0 | edh = 34.1729312410439 | epot = -1049.81500237014 | etot = -788.160410601126
-15100  ekin = 130.727619707615 |  erot = 137.621368803072 | edyn = 268.348988510687 | ebond = 41.084131991941 | eexcv = 0 | estk = -808.038980671855 | ehbond = -178.45170610035 | exstk = -144.103674113134 | ecoaxstk = 0 | edh = 33.7693945539233 | epot = -1055.74083433947 | etot = -787.391845828788
-15200  ekin = 136.513044083886 |  erot = 120.691115900814 | edyn = 257.204159984699 | ebond = 48.6210815014872 | eexcv = 0 | estk = -819.642192312865 | ehbond = -178.047325820931 | exstk = -133.940550961534 | ecoaxstk = 0 | edh = 33.9617344675835 | epot = -1049.04725312626 | etot = -791.843093141561
-15300  ekin = 152.042158482773 |  erot = 127.798819293866 | edyn = 279.84097777664 | ebond = 41.4572028979966 | eexcv = 0 | estk = -831.427649533959 | ehbond = -178.169778440608 | exstk = -139.49389472176 | ecoaxstk = 0 | edh = 33.9845687973659 | epot = -1073.64955100096 | etot = -793.808573224325
-15400  ekin = 123.90882538943 |  erot = 136.483582398406 | edyn = 260.392407787836 | ebond = 46.4181842837235 | eexcv = 0 | estk = -839.012291364053 | ehbond = -175.278633627241 | exstk = -130.341810429564 | ecoaxstk = 0 | edh = 33.8091356672272 | epot = -1064.40541546991 | etot = -804.013007682071
-15500  ekin = 117.405780371244 |  erot = 157.092193333181 | edyn = 274.497973704425 | ebond = 48.4277692852242 | eexcv = 0 | estk = -818.257318010161 | ehbond = -176.963489788085 | exstk = -131.130112846506 | ecoaxstk = 0 | edh = 34.0814482101497 | epot = -1043.84170314938 | etot = -769.343729444954
-15600  ekin = 155.097530915693 |  erot = 143.325240685948 | edyn = 298.422771601641 | ebond = 43.0094623585061 | eexcv = 0 | estk = -813.184068184911 | ehbond = -183.327730817551 | exstk = -136.714971943417 | ecoaxstk = 0 | edh = 33.7212539450451 | epot = -1056.49605464233 | etot = -758.073283040688
-15700  ekin = 143.239050928701 |  erot = 118.930111197636 | edyn = 262.169162126337 | ebond = 47.7529506198049 | eexcv = 0.000181835311379327 | estk = -828.167028353751 | ehbond = -179.976209425296 | exstk = -133.968702658494 | ecoaxstk = 0 | edh = 34.0221772584242 | epot = -1060.336630724 | etot = -798.167468597664
-15800  ekin = 133.591982310623 |  erot = 131.196961276054 | edyn = 264.788943586677 | ebond = 43.7972037495034 | eexcv = 0 | estk = -844.761219912892 | ehbond = -169.530091957277 | exstk = -127.127040461486 | ecoaxstk = 0 | edh = 35.2186124412013 | epot = -1062.40253614095 | etot = -797.613592554273
-15900  ekin = 123.302478600606 |  erot = 138.132326249999 | edyn = 261.434804850605 | ebond = 42.5285264605434 | eexcv = 0.000300688027289247 | estk = -832.424848258537 | ehbond = -154.778856250711 | exstk = -125.534439371682 | ecoaxstk = 0 | edh = 35.2844253729761 | epot = -1034.92489135938 | etot = -773.490086508778
-16000  ekin = 151.649414708073 |  erot = 134.285726524159 | edyn = 285.935141232231 | ebond = 36.0451070124985 | eexcv = 0 | estk = -842.564158903432 | ehbond = -160.867476581235 | exstk = -130.592382252008 | ecoaxstk = 0 | edh = 35.1559640598308 | epot = -1062.82294666435 | etot = -776.887805432115
-16100  ekin = 136.651315117144 |  erot = 146.359548918342 | edyn = 283.010864035486 | ebond = 44.9712468056778 | eexcv = 0 | estk = -838.281259237692 | ehbond = -170.164056037217 | exstk = -124.660030707015 | ecoaxstk = 0 | edh = 34.7662883460269 | epot = -1053.36781083022 | etot = -770.356946794733
-16200  ekin = 136.619471986612 |  erot = 147.29307426003 | edyn = 283.912546246642 | ebond = 47.5990828382352 | eexcv = 0 | estk = -828.937558768305 | ehbond = -179.141206875044 | exstk = -126.157132195824 | ecoaxstk = 0 | edh = 34.223276033975 | epot = -1052.41353896696 | etot = -768.50099272032
-16300  ekin = 132.390224807015 |  erot = 130.255721482217 | edyn = 262.645946289233 | ebond = 34.3116378240852 | eexcv = 0 | estk = -827.857931796292 | ehbond = -167.258588503852 | exstk = -139.258129383022 | ecoaxstk = 0 | edh = 34.5285141870127 | epot = -1065.53449767207 | etot = -802.888551382835
-16400  ekin = 120.775281037832 |  erot = 136.667890920169 | edyn = 257.443171958001 | ebond = 41.7072395190824 | eexcv = 0.143816076964013 | estk = -844.166778328246 | ehbond = -180.312458801838 | exstk = -124.247821962344 | ecoaxstk = 0 | edh = 33.3680367282502 | epot = -1073.50796676813 | etot = -816.06479481013
-16500  ekin = 123.498230518627 |  erot = 140.127058741292 | edyn = 263.625289259919 | ebond = 43.8599602731955 | eexcv = 0 | estk = -833.862305643268 | ehbond = -170.598786405903 | exstk = -128.166001412715 | ecoaxstk = 0 | edh = 33.9077384258073 | epot = -1054.85939476288 | etot = -791.234105502964
-16600  ekin = 124.998097933611 |  erot = 131.479342062648 | edyn = 256.477439996258 | ebond = 45.3126674831863 | eexcv = 0 | estk = -850.936969070971 | ehbond = -184.3871938112 | exstk = -126.583768641716 | ecoaxstk = 0 | edh = 33.8296358142333 | epot = -1082.76562822647 | etot = -826.288188230208
-16700  ekin = 129.491849146304 |  erot = 127.397299426635 | edyn = 256.889148572939 | ebond = 42.7988732446864 | eexcv = 1.19473893535065 | estk = -837.517125059129 | ehbond = -159.438956638005 | exstk = -141.692172607494 | ecoaxstk = 0 | edh = 33.0255094118953 | epot = -1061.6291327127 | etot = -804.739984139757
-16800  ekin = 138.185280004693 |  erot = 141.228024785706 | edyn = 279.413304790399 | ebond = 38.697382441245 | eexcv = 0 | estk = -840.551068965038 | ehbond = -179.677467216831 | exstk = -133.476563404631 | ecoaxstk = 0 | edh = 33.4210934310467 | epot = -1081.58662371421 | etot = -802.173318923809
-16900  ekin = 135.74255681715 |  erot = 122.761571268799 | edyn = 258.50412808595 | ebond = 31.5916515831988 | eexcv = 0 | estk = -830.585563971484 | ehbond = -179.036396953947 | exstk = -126.881745469698 | ecoaxstk = 0 | edh = 33.2829406136249 | epot = -1071.62911419831 | etot = -813.124986112357
-17000  ekin = 136.04686850102 |  erot = 133.464344744438 | edyn = 269.511213245459 | ebond = 44.2550755444541 | eexcv = 0 | estk = -823.324139289216 | ehbond = -186.216431771666 | exstk = -133.404498456281 | ecoaxstk = 0 | edh = 32.7985961090038 | epot = -1065.8913978637 | etot = -796.380184618246
-17100  ekin = 134.409259222948 |  erot = 121.643486717703 | edyn = 256.052745940652 | ebond = 42.5619842950665 | eexcv = 0 | estk = -837.868630671135 | ehbond = -194.023516243292 | exstk = -127.662592174202 | ecoaxstk = 0 | edh = 33.1459647750808 | epot = -1083.84679001848 | etot = -827.79404407783
-17200  ekin = 133.015554447986 |  erot = 125.166379296346 | edyn = 258.181933744332 | ebond = 46.9386157643324 | eexcv = 0.153137445301151 | estk = -826.052887424632 | ehbond = -181.837844782512 | exstk = -118.521841779645 | ecoaxstk = 0 | edh = 33.4082515289372 | epot = -1045.91256924822 | etot = -787.730635503885
-17300  ekin = 136.472913932877 |  erot = 127.150180025385 | edyn = 263.623093958262 | ebond = 49.3745003302175 | eexcv = 0 | estk = -839.647497906091 | ehbond = -171.449255499065 | exstk = -117.062839396059 | ecoaxstk = 0 | edh = 33.6241757163886 | epot = -1045.16091675461 | etot = -781.537822796347
-17400  ekin = 130.813334906777 |  erot = 148.630110679379 | edyn = 279.443445586155 | ebond = 47.3989193870312 | eexcv = 0 | estk = -824.924962786314 | ehbond = -202.692657656001 | exstk = -133.09359064023 | ecoaxstk = 0 | edh = 33.7041430885594 | epot = -1079.60814860695 | etot = -800.164703020799
-17500  ekin = 134.486919082687 |  erot = 129.102300447386 | edyn = 263.589219530073 | ebond = 35.5601314877707 | eexcv = 0 | estk = -824.990875042674 | ehbond = -206.07990862978 | exstk = -120.676344609451 | ecoaxstk = 0 | edh = 33.7942811766562 | epot = -1082.39271561748 | etot = -818.803496087405
-17600  ekin = 121.186607893369 |  erot = 137.755987985177 | edyn = 258.942595878546 | ebond = 40.0865048969496 | eexcv = 0 | estk = -817.474630880365 | ehbond = -186.690017915993 | exstk = -127.96289432512 | ecoaxstk = 0 | edh = 33.9750590364003 | epot = -1058.06597918813 | etot = -799.123383309582
-17700  ekin = 137.776288080908 |  erot = 108.454743316616 | edyn = 246.231031397524 | ebond = 44.1513621812386 | eexcv = 0 | estk = -838.994288407885 | ehbond = -179.216624498519 | exstk = -132.36522757055 | ecoaxstk = 0 | edh = 32.9930757526273 | epot = -1073.43170254309 | etot = -827.200671145564
-17800  ekin = 139.976876964138 |  erot = 138.77561688775 | edyn = 278.752493851888 | ebond = 34.050054859705 | eexcv = 0 | estk = -832.059996943832 | ehbond = -196.215961927627 | exstk = -134.784106867081 | ecoaxstk = 0 | edh = 33.0152737273456 | epot = -1095.99473715149 | etot = -817.242243299601
-17900  ekin = 150.36606799945 |  erot = 113.736034328682 | edyn = 264.102102328133 | ebond = 35.8148338795939 | eexcv = 0 | estk = -832.299701925222 | ehbond = -198.187379938582 | exstk = -131.140688175151 | ecoaxstk = 0 | edh = 33.0317103790058 | epot = -1092.78122578035 | etot = -828.679123452221
-18000  ekin = 124.690668903699 |  erot = 117.32990241951 | edyn = 242.020571323209 | ebond = 44.1497962103588 | eexcv = 0 | estk = -810.42795216662 | ehbond = -203.357328060803 | exstk = -128.046882791805 | ecoaxstk = 0 | edh = 33.3916224548524 | epot = -1064.29074435402 | etot = -822.270173030807
-18100  ekin = 142.585769565226 |  erot = 140.644935493592 | edyn = 283.230705058818 | ebond = 44.3192494570661 | eexcv = 0 | estk = -822.536657283011 | ehbond = -188.135423549412 | exstk = -128.863267944572 | ecoaxstk = 0 | edh = 33.468301698112 | epot = -1061.74779762182 | etot = -778.517092562999
-18200  ekin = 133.160047197604 |  erot = 128.508884520076 | edyn = 261.66893171768 | ebond = 33.1883596523437 | eexcv = 0 | estk = -830.415140295276 | ehbond = -189.949287045807 | exstk = -128.003309023441 | ecoaxstk = 0 | edh = 32.9393147900617 | epot = -1082.24006192212 | etot = -820.571130204439
-18300  ekin = 133.325683670187 |  erot = 145.161811353806 | edyn = 278.487495023993 | ebond = 37.251081432831 | eexcv = 0 | estk = -831.480281443315 | ehbond = -196.60471207727 | exstk = -122.536403228574 | ecoaxstk = 0 | edh = 32.4942744232898 | epot = -1080.87604089304 | etot = -802.388545869046
-18400  ekin = 136.203858382044 |  erot = 147.330428860895 | edyn = 283.534287242938 | ebond = 42.9340781946296 | eexcv = 0 | estk = -823.889014235653 | ehbond = -199.276494803018 | exstk = -122.016870414326 | ecoaxstk = 0 | edh = 32.380257442995 | epot = -1069.86804381537 | etot = -786.333756572434
-18500  ekin = 135.839554638416 |  erot = 146.022429807133 | edyn = 281.861984445549 | ebond = 37.249273210964 | eexcv = 0 | estk = -827.861880092683 | ehbond = -198.695177425294 | exstk = -122.64016604229 | ecoaxstk = 0 | edh = 32.8549430423136 | epot = -1079.09300730699 | etot = -797.23102286144
-18600  ekin = 146.346956713998 |  erot = 142.317026972999 | edyn = 288.663983686997 | ebond = 42.1015431225941 | eexcv = 0 | estk = -830.262755620722 | ehbond = -207.413001415391 | exstk = -134.541120517499 | ecoaxstk = 0 | edh = 32.6025464587306 | epot = -1097.51278797229 | etot = -808.848804285291
-18700  ekin = 143.181766269322 |  erot = 140.21037603768 | edyn = 283.392142307002 | ebond = 36.6411558609426 | eexcv = 0 | estk = -829.846543580442 | ehbond = -195.007341300403 | exstk = -126.933221107534 | ecoaxstk = 0 | edh = 32.0206520800666 | epot = -1083.12529804737 | etot = -799.733155740369
-18800  ekin = 139.078077384075 |  erot = 141.746820548254 | edyn = 280.824897932329 | ebond = 41.4397624005801 | eexcv = 0 | estk = -828.161128127578 | ehbond = -190.010733429285 | exstk = -131.948212873568 | ecoaxstk = 0 | edh = 33.0688251941345 | epot = -1075.61148683572 | etot = -794.786588903389
-18900  ekin = 137.483169195067 |  erot = 127.078969656954 | edyn = 264.562138852021 | ebond = 39.7718051493908 | eexcv = 0.613174829979803 | estk = -805.117705185743 | ehbond = -206.512174281758 | exstk = -118.554866869821 | ecoaxstk = 0 | edh = 33.4215728423981 | epot = -1056.37819351555 | etot = -791.816054663533
-19000  ekin = 133.391490727435 |  erot = 118.378086194118 | edyn = 251.769576921553 | ebond = 30.0455784718872 | eexcv = 0 | estk = -812.801044725176 | ehbond = -205.238405172369 | exstk = -128.867073088404 | ecoaxstk = 0 | edh = 33.6406361045964 | epot = -1083.22030840947 | etot = -831.450731487913
-19100  ekin = 152.354870470847 |  erot = 130.226089493409 | edyn = 282.580959964257 | ebond = 30.9740080496766 | eexcv = 0 | estk = -838.960297377845 | ehbond = -205.543933431009 | exstk = -136.5360224276 | ecoaxstk = 0 | edh = 33.4451827330894 | epot = -1116.62106245369 | etot = -834.040102489432
-19200  ekin = 124.754723509733 |  erot = 140.094190827952 | edyn = 264.848914337685 | ebond = 39.555400733967 | eexcv = 0 | estk = -803.933667433762 | ehbond = -203.531437079422 | exstk = -130.747552632061 | ecoaxstk = 0 | edh = 33.0117349954292 | epot = -1065.64552141585 | etot = -800.796607078163
-19300  ekin = 131.501258623675 |  erot = 134.539042839219 | edyn = 266.040301462893 | ebond = 41.6161193838557 | eexcv = 0 | estk = -823.386737152047 | ehbond = -198.534695994681 | exstk = -136.054060942471 | ecoaxstk = 0 | edh = 32.4863324253588 | epot = -1083.87304227998 | etot = -817.832740817091
-19400  ekin = 136.864086420365 |  erot = 119.8748257573 | edyn = 256.738912177664 | ebond = 52.6883195667808 | eexcv = 0 | estk = -831.642858140551 | ehbond = -202.26211699048 | exstk = -137.618684032491 | ecoaxstk = 0 | edh = 32.1806196889917 | epot = -1086.65471990775 | etot = -829.915807730086
-19500  ekin = 141.696849708158 |  erot = 126.448584037579 | edyn = 268.145433745737 | ebond = 44.1315596095952 | eexcv = 0 | estk = -815.932055665042 | ehbond = -197.850882123591 | exstk = -132.691160809144 | ecoaxstk = 0 | edh = 32.3015007865073 | epot = -1070.04103820168 | etot = -801.895604455939
-19600  ekin = 116.171094294119 |  erot = 117.138714982179 | edyn = 233.309809276298 | ebond = 48.8633913469814 | eexcv = 0 | estk = -815.808800720297 | ehbond = -202.144952596779 | exstk = -132.880977655533 | ecoaxstk = 0 | edh = 33.0795009835189 | epot = -1068.89183864211 | etot = -835.582029365811
-19700  ekin = 133.116473042276 |  erot = 136.707264455322 | edyn = 269.823737497598 | ebond = 33.6542866069905 | eexcv = 0 | estk = -832.613055654954 | ehbond = -205.087613562119 | exstk = -133.962510258394 | ecoaxstk = 0 | edh = 33.0824003706623 | epot = -1104.92649249781 | etot = -835.102755000215
-19800  ekin = 140.257889812525 |  erot = 130.270463880264 | edyn = 270.52835369279 | ebond = 39.7384864166521 | eexcv = 0 | estk = -829.095454357575 | ehbond = -192.581289261525 | exstk = -135.805015824384 | ecoaxstk = 0 | edh = 32.972188515118 | epot = -1084.77108451171 | etot = -814.242730818924
-19900  ekin = 141.901118558207 |  erot = 129.764544728443 | edyn = 271.66566328665 | ebond = 51.1789280995129 | eexcv = 0 | estk = -816.401178157841 | ehbond = -199.587901555792 | exstk = -128.159356160351 | ecoaxstk = 0 | edh = 32.9280364415442 | epot = -1060.04147133293 | etot = -788.375808046277
-20000  ekin = 134.134425456119 |  erot = 120.682594309905 | edyn = 254.817019766024 | ebond = 42.4335364729633 | eexcv = 0 | estk = -801.526961554501 | ehbond = -216.991406924183 | exstk = -131.673178417545 | ecoaxstk = 0 | edh = 32.7947907406534 | epot = -1074.96321968261 | etot = -820.146199916588
-20100  ekin = 134.94506411008 |  erot = 141.441411406447 | edyn = 276.386475516527 | ebond = 38.8796725275912 | eexcv = 0 | estk = -840.934900512389 | ehbond = -203.620776779956 | exstk = -131.323498753024 | ecoaxstk = 0 | edh = 33.5575790054646 | epot = -1103.44192451231 | etot = -827.055448995786
-20200  ekin = 124.854177947005 |  erot = 148.019908326873 | edyn = 272.874086273879 | ebond = 50.1148834051323 | eexcv = 0 | estk = -828.411048779055 | ehbond = -199.600330633565 | exstk = -129.170939263169 | ecoaxstk = 0 | edh = 34.5353659951747 | epot = -1072.53206927548 | etot = -799.657983001603
-20300  ekin = 134.957142178117 |  erot = 141.284946314991 | edyn = 276.242088493108 | ebond = 36.6987174930637 | eexcv = 0.360344287689222 | estk = -819.156090814874 | ehbond = -187.428840565245 | exstk = -130.091594882663 | ecoaxstk = 0 | edh = 35.2102962051374 | epot = -1064.40716827689 | etot = -788.165079783783
-20400  ekin = 139.89307440333 |  erot = 128.854951659966 | edyn = 268.748026063296 | ebond = 34.4190121377312 | eexcv = 0 | estk = -824.336648470291 | ehbond = -191.727776325558 | exstk = -129.946259489013 | ecoaxstk = 0 | edh = 34.219488975955 | epot = -1077.37218317118 | etot = -808.62415710788
-20500  ekin = 137.161733136115 |  erot = 150.37913745329 | edyn = 287.540870589405 | ebond = 41.9619702532012 | eexcv = 0 | estk = -807.700150329823 | ehbond = -205.505839709767 | exstk = -131.799624751305 | ecoaxstk = 0 | edh = 34.8563564448863 | epot = -1068.18728809281 | etot = -780.646417503404
-20600  ekin = 138.74136151887 |  erot = 140.619336062666 | edyn = 279.360697581536 | ebond = 36.8114489576485 | eexcv = 0 | estk = -842.19776621367 | ehbond = -206.527059291951 | exstk = -125.536960267153 | ecoaxstk = 0 | edh = 35.7562246691681 | epot = -1101.69411214596 | etot = -822.333414564423
-20700  ekin = 124.04835440545 |  erot = 128.460617340623 | edyn = 252.508971746073 | ebond = 39.9793314621487 | eexcv = 0 | estk = -814.694002185061 | ehbond = -203.023588642697 | exstk = -133.609390722006 | ecoaxstk = 0 | edh = 35.5901468996733 | epot = -1075.75750318794 | etot = -823.248531441869
-20800  ekin = 141.614138224566 |  erot = 127.034730021839 | edyn = 268.648868246405 | ebond = 46.9701678297856 | eexcv = 0 | estk = -835.613929358333 | ehbond = -207.964910920269 | exstk = -122.131279949552 | ecoaxstk = 0 | edh = 35.5984460175576 | epot = -1083.14150638081 | etot = -814.492638134406
-20900  ekin = 141.895020784678 |  erot = 144.59037954296 | edyn = 286.485400327638 | ebond = 35.9412273114279 | eexcv = 0 | estk = -814.93960220525 | ehbond = -193.247691799158 | exstk = -127.726477288081 | ecoaxstk = 0 | edh = 35.966777766926 | epot = -1064.00576621413 | etot = -777.520365886497
-21000  ekin = 135.399122139683 |  erot = 129.586981641176 | edyn = 264.98610378086 | ebond = 38.6025945055195 | eexcv = 0 | estk = -833.727948864128 | ehbond = -198.268819155468 | exstk = -117.559172961899 | ecoaxstk = 0 | edh = 36.5095706524919 | epot = -1074.44377582348 | etot = -809.457672042624
-21100  ekin = 148.101749376642 |  erot = 124.084305354846 | edyn = 272.186054731488 | ebond = 33.7773166505318 | eexcv = 0 | estk = -830.536389353317 | ehbond = -206.116556074586 | exstk = -115.463028156239 | ecoaxstk = 0 | edh = 36.7032791912488 | epot = -1081.63537774236 | etot = -809.449323010873
-21200  ekin = 136.431853322331 |  erot = 123.296231373026 | edyn = 259.728084695357 | ebond = 41.0654467762367 | eexcv = 0 | estk = -832.749732363529 | ehbond = -189.618864190935 | exstk = -116.267802832245 | ecoaxstk = 0 | edh = 36.2524819769157 | epot = -1061.31847063356 | etot = -801.590385938199
-21300  ekin = 133.928537180879 |  erot = 145.944603105379 | edyn = 279.873140286258 | ebond = 42.9041029067592 | eexcv = 0 | estk = -845.845773653767 | ehbond = -194.419275123829 | exstk = -120.794949923749 | ecoaxstk = 0 | edh = 35.2975070740826 | epot = -1082.8583887205 | etot = -802.985248434245
-21400  ekin = 115.628853237602 |  erot = 140.970728831947 | edyn = 256.599582069549 | ebond = 38.574713111316 | eexcv = 0 | estk = -823.913994631805 | ehbond = -210.887748224887 | exstk = -122.355525916859 | ecoaxstk = 0 | edh = 34.7784159075308 | epot = -1083.8041397547 | etot = -827.204557685155
-21500  ekin = 137.947107212147 |  erot = 131.07759844822 | edyn = 269.024705660367 | ebond = 38.4725310579111 | eexcv = 0 | estk = -832.491286990063 | ehbond = -202.436462116177 | exstk = -123.97241432718 | ecoaxstk = 0 | edh = 34.2159090236505 | epot = -1086.21172335186 | etot = -817.187017691491
-21600  ekin = 132.903583630561 |  erot = 127.165759609897 | edyn = 260.069343240459 | ebond = 46.2358563627023 | eexcv = 0 | estk = -821.07915475778 | ehbond = -205.509416923106 | exstk = -118.141808209325 | ecoaxstk = 0 | edh = 34.7029294411145 | epot = -1063.79159408639 | etot = -803.722250845936
-21700  ekin = 117.102216460896 |  erot = 121.49837586135 | edyn = 238.600592322246 | ebond = 34.0643453125816 | eexcv = 0 | estk = -835.466041196002 | ehbond = -189.79110802699 | exstk = -117.223496307388 | ecoaxstk = 0 | edh = 35.3595469324038 | epot = -1073.05675328539 | etot = -834.456160963148
-21800  ekin = 131.787891625831 |  erot = 140.558086046704 | edyn = 272.345977672535 | ebond = 38.896401240871 | eexcv = 0 | estk = -839.821725747855 | ehbond = -194.891020212719 | exstk = -111.981550735273 | ecoaxstk = 0 | edh = 36.0644817993007 | epot = -1071.73341365568 | etot = -799.387435983141
-21900  ekin = 131.277875769322 |  erot = 130.736007557158 | edyn = 262.013883326479 | ebond = 43.564289773455 | eexcv = 0 | estk = -827.890288912458 | ehbond = -194.037110252585 | exstk = -117.796708637632 | ecoaxstk = 0 | edh = 35.1050459565073 | epot = -1061.05477207271 | etot = -799.040888746234
-22000  ekin = 118.789685702346 |  erot = 138.989163594641 | edyn = 257.778849296986 | ebond = 35.6731811331348 | eexcv = 0 | estk = -831.482866919323 | ehbond = -197.230025649126 | exstk = -113.599118018707 | ecoaxstk = 0 | edh = 34.7986242912381 | epot = -1071.84020516278 | etot = -814.061355865796
-22100  ekin = 135.844001245 |  erot = 155.61038564837 | edyn = 291.45438689337 | ebond = 45.0576349972463 | eexcv = 0.0159004634386286 | estk = -841.946219550988 | ehbond = -198.23075641961 | exstk = -125.215616558602 | ecoaxstk = 0 | edh = 35.5652857374608 | epot = -1084.75377133105 | etot = -793.299384437684
-22200  ekin = 133.718607027859 |  erot = 121.850978415066 | edyn = 255.569585442925 | ebond = 47.5496339744006 | eexcv = 0.0444859099410143 | estk = -851.801682887091 | ehbond = -172.436227990066 | exstk = -123.64486452886 | ecoaxstk = 0 | edh = 35.9150773136593 | epot = -1064.37357820802 | etot = -808.80399276509
-22300  ekin = 132.176767801632 |  erot = 135.142875243933 | edyn = 267.319643045565 | ebond = 52.4776274331653 | eexcv = 0.327615957803702 | estk = -846.435776059888 | ehbond = -192.806874989068 | exstk = -121.65363438428 | ecoaxstk = 0 | edh = 34.6795010389581 | epot = -1073.41154100331 | etot = -806.091897957744
-22400  ekin = 149.212388350771 |  erot = 148.173699679383 | edyn = 297.386088030154 | ebond = 39.1088620390034 | eexcv = 0 | estk = -856.227663565589 | ehbond = -202.207849445575 | exstk = -113.42915774472 | ecoaxstk = 0 | edh = 35.1143611920052 | epot = -1097.64144752487 | etot = -800.255359494721
-22500  ekin = 148.544665078686 |  erot = 132.863226970928 | edyn = 281.407892049614 | ebond = 48.4655832469141 | eexcv = 0 | estk = -841.322003288164 | ehbond = -200.64427105453 | exstk = -130.781063236054 | ecoaxstk = 0 | edh = 35.5153487392617 | epot = -1088.76640559257 | etot = -807.358513542958
-22600  ekin = 143.477260459906 |  erot = 129.740479267148 | edyn = 273.217739727054 | ebond = 53.2373444604318 | eexcv = 0 | estk = -840.793256032509 | ehbond = -205.29167208943 | exstk = -125.193605461454 | ecoaxstk = 0 | edh = 35.8184055548736 | epot = -1082.22278356809 | etot = -809.005043841033
-22700  ekin = 120.660912907451 |  erot = 129.862785295718 | edyn = 250.523698203169 | ebond = 41.4306805407106 | eexcv = 0 | estk = -845.024447572535 | ehbond = -202.48909210255 | exstk = -114.677587815195 | ecoaxstk = 0 | edh = 36.6893497862372 | epot = -1084.07109716333 | etot = -833.547398960164
-22800  ekin = 143.348972759744 |  erot = 120.867260175146 | edyn = 264.216232934889 | ebond = 40.0445103757695 | eexcv = 0.0784728981473325 | estk = -838.171842168491 | ehbond = -194.931125909711 | exstk = -124.906775022193 | ecoaxstk = 0 | edh = 36.1288178306394 | epot = -1081.75794199584 | etot = -817.541709060949
-22900  ekin = 145.462843071296 |  erot = 140.062226289987 | edyn = 285.525069361283 | ebond = 45.581183873019 | eexcv = 0 | estk = -848.122068435072 | ehbond = -187.35023791177 | exstk = -126.447927155083 | ecoaxstk = 0 | edh = 36.7903387429019 | epot = -1079.548710886 | etot = -794.023641524722
-23000  ekin = 139.430906613894 |  erot = 125.630592826651 | edyn = 265.061499440545 | ebond = 41.9145875075046 | eexcv = 0 | estk = -824.098316791217 | ehbond = -200.783272012657 | exstk = -127.657489910281 | ecoaxstk = 0 | edh = 36.7882067523052 | epot = -1073.83628445435 | etot = -808.7747850138
-23100  ekin = 123.692941770729 |  erot = 133.010127886216 | edyn = 256.703069656945 | ebond = 37.5428847411335 | eexcv = 0 | estk = -819.735732498851 | ehbond = -198.83281834831 | exstk = -131.642500788691 | ecoaxstk = 0 | edh = 36.5740155115384 | epot = -1076.09415138318 | etot = -819.391081726235
-23200  ekin = 130.663399015506 |  erot = 125.961655253999 | edyn = 256.625054269506 | ebond = 46.520513703151 | eexcv = 0 | estk = -814.554891682385 | ehbond = -206.383324739522 | exstk = -128.327779135497 | ecoaxstk = 0 | edh = 35.1255336540792 | epot = -1067.61994820017 | etot = -810.994893930668
-23300  ekin = 140.191375700145 |  erot = 127.698646206307 | edyn = 267.890021906452 | ebond = 43.5831929155095 | eexcv = 0 | estk = -821.397414178669 | ehbond = -208.094354823316 | exstk = -124.249850533696 | ecoaxstk = 0 | edh = 35.4394773457623 | epot = -1074.71894927441 | etot = -806.828927367957
-23400  ekin = 143.477599890394 |  erot = 130.167061911825 | edyn = 273.644661802219 | ebond = 41.7295675856606 | eexcv = 0.0328531114753492 | estk = -824.775691825059 | ehbond = -204.975890599229 | exstk = -134.565950755288 | ecoaxstk = 0 | edh = 34.2589581286175 | epot = -1088.29615435382 | etot = -814.651492551604
-23500  ekin = 129.329750262874 |  erot = 123.426605553056 | edyn = 252.75635581593 | ebond = 46.067060606164 | eexcv = 0 | estk = -826.911514189635 | ehbond = -196.424351936262 | exstk = -135.046070298763 | ecoaxstk = 0 | edh = 33.9279142796335 | epot = -1078.38696153886 | etot = -825.630605722933
-23600  ekin = 136.56178969053 |  erot = 140.870712647303 | edyn = 277.432502337833 | ebond = 38.2754773251972 | eexcv = 0 | estk = -829.182691338285 | ehbond = -209.999581020433 | exstk = -132.687045988742 | ecoaxstk = 0 | edh = 33.6558331314582 | epot = -1099.9380078908 | etot = -822.505505552971
-23700  ekin = 128.354938925429 |  erot = 123.66725221405 | edyn = 252.022191139479 | ebond = 37.5434421494965 | eexcv = 0 | estk = -821.73896310427 | ehbond = -212.437538848348 | exstk = -136.768772946291 | ecoaxstk = 0 | edh = 33.3785491804965 | epot = -1100.02328356892 | etot = -848.001092429436
-23800  ekin = 132.825839735805 |  erot = 128.350270140763 | edyn = 261.176109876567 | ebond = 36.6731289824887 | eexcv = 0 | estk = -804.47629205148 | ehbond = -199.229908541667 | exstk = -143.856380745869 | ecoaxstk = 0 | edh = 33.5380456157051 | epot = -1077.35140674082 | etot = -816.175296864254
-23900  ekin = 117.517164253185 |  erot = 134.912600583976 | edyn = 252.429764837161 | ebond = 34.5869586980798 | eexcv = 0 | estk = -820.885947877853 | ehbond = -216.402317372336 | exstk = -134.847688382039 | ecoaxstk = 0 | edh = 34.1857443930544 | epot = -1103.36325054109 | etot = -850.933485703933
-24000  ekin = 124.050012260761 |  erot = 122.469580045321 | edyn = 246.519592306082 | ebond = 44.7960577913007 | eexcv = 0 | estk = -818.959726251597 | ehbond = -208.131026382146 | exstk = -144.469492161791 | ecoaxstk = 0 | edh = 33.5696204024979 | epot = -1093.19456660174 | etot = -846.674974295654
-24100  ekin = 122.614595847443 |  erot = 126.905109096328 | edyn = 249.519704943771 | ebond = 39.9455903408032 | eexcv = 0 | estk = -809.866364991941 | ehbond = -202.322394585656 | exstk = -138.452061270004 | ecoaxstk = 0 | edh = 33.2911114694162 | epot = -1077.40411903738 | etot = -827.88441409361
-24200  ekin = 132.537229299816 |  erot = 140.02737084075 | edyn = 272.564600140566 | ebond = 43.9412818494463 | eexcv = 0.00124877939360439 | estk = -822.163972844822 | ehbond = -213.672740561678 | exstk = -141.734079001696 | ecoaxstk = 0 | edh = 33.2381210847023 | epot = -1100.39014069465 | etot = -827.825540554088
-24300  ekin = 112.073178868609 |  erot = 119.112506302749 | edyn = 231.185685171358 | ebond = 31.8982744206991 | eexcv = 0 | estk = -818.611295297211 | ehbond = -205.916725101806 | exstk = -132.751461041708 | ecoaxstk = 0 | edh = 33.8559310187541 | epot = -1091.52527600127 | etot = -860.339590829913
-24400  ekin = 119.164650575679 |  erot = 127.864829618518 | edyn = 247.029480194197 | ebond = 40.8826637952585 | eexcv = 0.295278538856298 | estk = -832.621519008704 | ehbond = -216.406730657853 | exstk = -136.490593125332 | ecoaxstk = 0 | edh = 33.400880695924 | epot = -1110.94001976185 | etot = -863.910539567653
-24500  ekin = 121.136693507741 |  erot = 118.381043946939 | edyn = 239.517737454679 | ebond = 39.9535623699044 | eexcv = 0.202129794184502 | estk = -827.08698129829 | ehbond = -212.56770485988 | exstk = -128.476918039106 | ecoaxstk = 0 | edh = 33.822582420349 | epot = -1094.15332961284 | etot = -854.635592158159
-24600  ekin = 130.198360573207 |  erot = 125.301674264581 | edyn = 255.500034837789 | ebond = 35.070680549822 | eexcv = 0 | estk = -817.732973068622 | ehbond = -197.212263406137 | exstk = -132.52606739177 | ecoaxstk = 0 | edh = 32.9859462822235 | epot = -1079.41467703448 | etot = -823.914642196695
-24700  ekin = 123.410210450891 |  erot = 124.311539219463 | edyn = 247.721749670355 | ebond = 37.0848872415784 | eexcv = 0.385008048138294 | estk = -836.871270927777 | ehbond = -196.451873054074 | exstk = -117.643893503387 | ecoaxstk = 0 | edh = 32.7747939909996 | epot = -1080.72234820452 | etot = -833.000598534167
-24800  ekin = 128.139755770998 |  erot = 123.985352870101 | edyn = 252.125108641099 | ebond = 45.6419400528175 | eexcv = 0 | estk = -832.042780661793 | ehbond = -202.141335536017 | exstk = -121.474892336666 | ecoaxstk = 0 | edh = 33.9892280105705 | epot = -1076.02784047109 | etot = -823.902731829989
-24900  ekin = 115.027275850166 |  erot = 135.930102847213 | edyn = 250.957378697378 | ebond = 46.9500230124521 | eexcv = 0 | estk = -846.259725468295 | ehbond = -200.43487631512 | exstk = -117.749169316683 | ecoaxstk = 0 | edh = 35.0675848206786 | epot = -1082.42616326697 | etot = -831.468784569589
-25000  ekin = 118.831757484873 |  erot = 112.979000467786 | edyn = 231.810757952659 | ebond = 41.6988009109494 | eexcv = 0.130326100033083 | estk = -831.73620764576 | ehbond = -203.228986196058 | exstk = -139.527789818019 | ecoaxstk = 0 | edh = 33.4321666818378 | epot = -1099.23168996702 | etot = -867.420932014359
-25100  ekin = 104.831450107291 |  erot = 132.294254161426 | edyn = 237.125704268717 | ebond = 39.733964924166 | eexcv = 0 | estk = -822.336032094489 | ehbond = -202.823523348913 | exstk = -136.912035456459 | ecoaxstk = 0 | edh = 33.6246815531822 | epot = -1088.71294442251 | etot = -851.587240153795
-25200  ekin = 122.952857576171 |  erot = 121.731670837914 | edyn = 244.684528414085 | ebond = 42.4540166345557 | eexcv = 0 | estk = -833.092987688899 | ehbond = -198.427469070328 | exstk = -124.56422011056 | ecoaxstk = 0 | edh = 33.8998106649793 | epot = -1079.73084957025 | etot = -835.046321156166
-25300  ekin = 130.707588549786 |  erot = 123.164801564573 | edyn = 253.872390114359 | ebond = 45.8542903904898 | eexcv = 0 | estk = -834.66776569568 | ehbond = -201.556526317626 | exstk = -124.784038996352 | ecoaxstk = 0 | edh = 34.1137694227694 | epot = -1081.0402711964 | etot = -827.167881082039
-25400  ekin = 120.069431048239 |  erot = 150.021056832665 | edyn = 270.090487880904 | ebond = 40.1191000858929 | eexcv = 0 | estk = -827.054418821426 | ehbond = -191.938472939888 | exstk = -133.330730731231 | ecoaxstk = 0 | edh = 32.8199636039628 | epot = -1079.38455880269 | etot = -809.294070921785
-25500  ekin = 121.146951251614 |  erot = 122.572212033227 | edyn = 243.71916328484 | ebond = 45.2303653457635 | eexcv = 0 | estk = -815.441842209311 | ehbond = -204.915807000272 | exstk = -129.687320917649 | ecoaxstk = 0 | edh = 32.4820032391417 | epot = -1072.33260154233 | etot = -828.613438257486
-25600  ekin = 128.959462574238 |  erot = 142.991205443102 | edyn = 271.95066801734 | ebond = 34.1966806379223 | eexcv = 0 | estk = -833.488233434892 | ehbond = -207.026559858469 | exstk = -122.796100264874 | ecoaxstk = 0 | edh = 32.5190075101877 | epot = -1096.59520541013 | etot = -824.644537392786
-25700  ekin = 130.787057960578 |  erot = 145.619886939523 | edyn = 276.406944900102 | ebond = 42.3036059238188 | eexcv = 0 | estk = -836.125124720961 | ehbond = -205.453558228411 | exstk = -131.91094719004 | ecoaxstk = 0 | edh = 32.8726763271902 | epot = -1098.3133478884 | etot = -821.906402988301
-25800  ekin = 148.320365665088 |  erot = 142.93946594823 | edyn = 291.259831613318 | ebond = 40.8495976298901 | eexcv = 0.0800247477406604 | estk = -843.211106489991 | ehbond = -201.664706007542 | exstk = -126.610977416947 | ecoaxstk = 0 | edh = 32.3282971661279 | epot = -1098.22887037072 | etot = -806.969038757404
-25900  ekin = 121.865989444989 |  erot = 136.733875243572 | edyn = 258.599864688561 | ebond = 37.6496878020921 | eexcv = 0 | estk = -832.012870654525 | ehbond = -192.291911148684 | exstk = -124.716171643215 | ecoaxstk = 0 | edh = 32.6380912178246 | epot = -1078.73317442651 | etot = -820.133309737946
-26000  ekin = 118.62285819372 |  erot = 127.467491178152 | edyn = 246.090349371872 | ebond = 39.8100824863974 | eexcv = 0 | estk = -840.728232980959 | ehbond = -205.447495592317 | exstk = -115.692190983299 | ecoaxstk = 0 | edh = 33.6630162504801 | epot = -1088.3948208197 | etot = -842.304471447825
-26100  ekin = 119.273919065431 |  erot = 122.136555866125 | edyn = 241.410474931556 | ebond = 30.4079166409703 | eexcv = 0.0739297781167559 | estk = -839.688162631112 | ehbond = -200.244521364198 | exstk = -107.783514045132 | ecoaxstk = 0 | edh = 33.7356958599038 | epot = -1083.49865576145 | etot = -842.088180829895
-26200  ekin = 126.677309273671 |  erot = 121.680569345165 | edyn = 248.357878618836 | ebond = 30.5275401568901 | eexcv = 3.31097860386425 | estk = -817.912753824041 | ehbond = -203.454556647478 | exstk = -135.390479356362 | ecoaxstk = 0 | edh = 33.5726615491924 | epot = -1089.34660951793 | etot = -840.988730899099
-26300  ekin = 131.857126387453 |  erot = 125.754988375697 | edyn = 257.61211476315 | ebond = 42.7818966990362 | eexcv = 0 | estk = -815.909157205326 | ehbond = -196.365888769544 | exstk = -134.92533963085 | ecoaxstk = 0 | edh = 33.8132369299238 | epot = -1070.60525197676 | etot = -812.99313721361
-26400  ekin = 121.603428939516 |  erot = 138.191393854245 | edyn = 259.794822793762 | ebond = 48.8903002775666 | eexcv = 0 | estk = -834.937039357236 | ehbond = -185.154884889576 | exstk = -122.914671907405 | ecoaxstk = 0 | edh = 33.3913884733352 | epot = -1060.72490740331 | etot = -800.930084609553
-26500  ekin = 127.246767502482 |  erot = 123.131073879218 | edyn = 250.3778413817 | ebond = 31.451302848297 | eexcv = 0 | estk = -821.794459872741 | ehbond = -191.704917923015 | exstk = -127.379186614225 | ecoaxstk = 0 | edh = 33.1440248702071 | epot = -1076.28323669148 | etot = -825.905395309777
-26600  ekin = 135.500190370621 |  erot = 121.294277307018 | edyn = 256.794467677639 | ebond = 38.0973733791935 | eexcv = 0 | estk = -823.272936571815 | ehbond = -189.654963684135 | exstk = -126.077122715179 | ecoaxstk = 0 | edh = 33.7720366511439 | epot = -1067.13561294079 | etot = -810.341145263152
-26700  ekin = 124.932105160646 |  erot = 131.272651388482 | edyn = 256.204756549128 | ebond = 43.8787066215271 | eexcv = 0 | estk = -829.82882840885 | ehbond = -187.146456441526 | exstk = -130.507123808797 | ecoaxstk = 0 | edh = 33.8793518856932 | epot = -1069.72435015195 | etot = -813.519593602824
-26800  ekin = 115.206153794095 |  erot = 139.050087895011 | edyn = 254.256241689105 | ebond = 39.4673364666524 | eexcv = 0 | estk = -820.340400611873 | ehbond = -188.393305667042 | exstk = -137.488099885392 | ecoaxstk = 0 | edh = 33.2321589719128 | epot = -1073.52231072574 | etot = -819.266069036636
-26900  ekin = 130.291365529514 |  erot = 132.942051104981 | edyn = 263.233416634495 | ebond = 41.5394360349156 | eexcv = 0 | estk = -814.238077902651 | ehbond = -204.732141231095 | exstk = -133.284396857024 | ecoaxstk = 0 | edh = 33.4346182044574 | epot = -1077.2805617514 | etot = -814.047145116902
-27000  ekin = 136.891825375879 |  erot = 138.311296787884 | edyn = 275.203122163763 | ebond = 41.7645222747068 | eexcv = 0 | estk = -803.223894186938 | ehbond = -204.03476321382 | exstk = -127.000131597575 | ecoaxstk = 0 | edh = 33.5783495616638 | epot = -1058.91591716196 | etot = -783.7127949982
-27100  ekin = 144.050314683197 |  erot = 131.555731198633 | edyn = 275.606045881829 | ebond = 39.2084752177643 | eexcv = 0 | estk = -807.3436432862 | ehbond = -206.647367938446 | exstk = -114.600944854183 | ecoaxstk = 0 | edh = 33.5507873259151 | epot = -1055.83269353515 | etot = -780.226647653321
-27200  ekin = 140.206434010443 |  erot = 138.886964340188 | edyn = 279.093398350631 | ebond = 42.2251917217885 | eexcv = 0 | estk = -800.863910356704 | ehbond = -181.978612299289 | exstk = -122.482260319996 | ecoaxstk = 0 | edh = 33.6107476906688 | epot = -1029.48884356353 | etot = -750.395445212901
-27300  ekin = 138.213065136358 |  erot = 120.711895534613 | edyn = 258.924960670971 | ebond = 38.493944965734 | eexcv = 0.00306543289005001 | estk = -800.495600840673 | ehbond = -196.959025143755 | exstk = -122.423714905457 | ecoaxstk = 0 | edh = 33.8030934224319 | epot = -1047.57823706883 | etot = -788.653276397858
-27400  ekin = 134.138444326403 |  erot = 135.752445856958 | edyn = 269.890890183362 | ebond = 36.7412952845634 | eexcv = 0 | estk = -811.191950012994 | ehbond = -186.981600888961 | exstk = -125.126710864574 | ecoaxstk = 0 | edh = 33.2271184049225 | epot = -1053.33184807704 | etot = -783.440957893682
-27500  ekin = 128.420381079735 |  erot = 151.292386008106 | edyn = 279.712767087841 | ebond = 48.4368431203816 | eexcv = 0 | estk = -821.702174582653 | ehbond = -204.420419277881 | exstk = -128.753834083255 | ecoaxstk = 0 | edh = 32.9990040276698 | epot = -1073.44058079574 | etot = -793.727813707897
-27600  ekin = 129.614946570719 |  erot = 126.409914210612 | edyn = 256.02486078133 | ebond = 39.5816800111828 | eexcv = 0 | estk = -809.195841688364 | ehbond = -200.483980621112 | exstk = -132.960422828204 | ecoaxstk = 0 | edh = 32.5180240513981 | epot = -1070.5405410751 | etot = -814.515680293768
-27700  ekin = 118.352943892306 |  erot = 119.992537703289 | edyn = 238.345481595595 | ebond = 37.3898105856806 | eexcv = 1.2446296696591 | estk = -807.548388808208 | ehbond = -186.337262873831 | exstk = -122.052255107971 | ecoaxstk = 0 | edh = 33.2227494758743 | epot = -1044.0807170588 | etot = -805.7352354632
-27800  ekin = 142.187695393601 |  erot = 120.100647812962 | edyn = 262.288343206563 | ebond = 36.8435605204175 | eexcv = 0 | estk = -808.03923125351 | ehbond = -200.144459353583 | exstk = -132.026493938754 | ecoaxstk = 0 | edh = 31.9428981690841 | epot = -1071.42372585635 | etot = -809.135382649783
-27900  ekin = 141.678162292823 |  erot = 143.030072330517 | edyn = 284.70823462334 | ebond = 40.3780516413568 | eexcv = 0 | estk = -806.189712161375 | ehbond = -213.567986380766 | exstk = -132.699908107464 | ecoaxstk = 0 | edh = 32.3918817592133 | epot = -1079.68767324904 | etot = -794.979438625695
-28000  ekin = 137.768005548491 |  erot = 129.843796967202 | edyn = 267.611802515693 | ebond = 41.4503983361968 | eexcv = 0 | estk = -782.415850690361 | ehbond = -206.766075561282 | exstk = -127.073391549735 | ecoaxstk = 0 | edh = 32.468789548835 | epot = -1042.33612991635 | etot = -774.724327400653
-28100  ekin = 135.138492082177 |  erot = 135.559247340318 | edyn = 270.697739422495 | ebond = 48.7873044385108 | eexcv = 0 | estk = -807.423369942397 | ehbond = -191.737291886207 | exstk = -127.467675892391 | ecoaxstk = 0 | edh = 32.6011857018391 | epot = -1045.23984758065 | etot = -774.54210815815
-28200  ekin = 136.386267628584 |  erot = 139.957892346677 | edyn = 276.34415997526 | ebond = 46.1783176011956 | eexcv = 0 | estk = -808.954126712075 | ehbond = -210.806520148599 | exstk = -118.308515848157 | ecoaxstk = 0 | edh = 32.9507493355295 | epot = -1058.94009577211 | etot = -782.595935796846
-28300  ekin = 139.841200561374 |  erot = 124.764463064383 | edyn = 264.605663625757 | ebond = 42.5347118554713 | eexcv = 0 | estk = -819.814237670818 | ehbond = -201.192449637135 | exstk = -115.244821723355 | ecoaxstk = 0 | edh = 32.8697802752725 | epot = -1060.84701690056 | etot = -796.241353274808
-28400  ekin = 121.110275812106 |  erot = 145.307331076765 | edyn = 266.417606888871 | ebond = 40.0712740952203 | eexcv = 0 | estk = -824.882901533278 | ehbond = -208.048001145109 | exstk = -123.807908991206 | ecoaxstk = 0 | edh = 32.9254306798786 | epot = -1083.74210689449 | etot = -817.324500005624
-28500  ekin = 126.67159711198 |  erot = 117.321513215119 | edyn = 243.993110327099 | ebond = 43.8882470703371 | eexcv = 0 | estk = -829.312551861027 | ehbond = -202.079995291646 | exstk = -118.372523173394 | ecoaxstk = 0 | edh = 33.2771392849533 | epot = -1072.59968397078 | etot = -828.606573643678
-28600  ekin = 120.542530030959 |  erot = 146.905587259438 | edyn = 267.448117290397 | ebond = 36.6147203719151 | eexcv = 0 | estk = -811.890933417157 | ehbond = -202.678651130059 | exstk = -127.906034892824 | ecoaxstk = 0 | edh = 33.6089915874885 | epot = -1072.25190748064 | etot = -804.80379019024
-28700  ekin = 130.53649189654 |  erot = 132.836621624082 | edyn = 263.373113520622 | ebond = 43.4312726159771 | eexcv = 0.0207994424949984 | estk = -828.343392584601 | ehbond = -183.97168090169 | exstk = -127.332723644356 | ecoaxstk = 0 | edh = 33.8492494971459 | epot = -1062.34647557503 | etot = -798.973362054406
-28800  ekin = 136.160824453443 |  erot = 141.850797776655 | edyn = 278.011622230098 | ebond = 43.6872157959587 | eexcv = 0 | estk = -818.31349578091 | ehbond = -208.690761923447 | exstk = -121.790915495998 | ecoaxstk = 0 | edh = 32.8934469079177 | epot = -1072.21451049648 | etot = -794.202888266382
-28900  ekin = 137.479174412534 |  erot = 115.696043971046 | edyn = 253.17521838358 | ebond = 45.0251730411192 | eexcv = 0 | estk = -825.156407428533 | ehbond = -201.243574322316 | exstk = -122.435300961102 | ecoaxstk = 0 | edh = 32.9177153183808 | epot = -1070.89239435245 | etot = -817.717175968872
-29000  ekin = 158.211641566168 |  erot = 140.790658751876 | edyn = 299.002300318044 | ebond = 45.6657911340745 | eexcv = 0 | estk = -827.467324011425 | ehbond = -199.67450283933 | exstk = -131.687411919731 | ecoaxstk = 0 | edh = 32.2651649553975 | epot = -1080.89828268101 | etot = -781.89598236297
-29100  ekin = 128.627989096291 |  erot = 137.706594520981 | edyn = 266.334583617272 | ebond = 42.8760436162187 | eexcv = 0 | estk = -799.960037227317 | ehbond = -201.041257009914 | exstk = -128.689571495185 | ecoaxstk = 0 | edh = 32.2024135628427 | epot = -1054.61240855335 | etot = -788.277824936083
-29200  ekin = 130.641021374187 |  erot = 137.498546566288 | edyn = 268.139567940476 | ebond = 41.5878926111528 | eexcv = 0 | estk = -813.066630424915 | ehbond = -206.707931152626 | exstk = -128.411402931266 | ecoaxstk = 0 | edh = 32.3653372939261 | epot = -1074.23273460373 | etot = -806.093166663253
-29300  ekin = 128.939127374053 |  erot = 127.21191313143 | edyn = 256.151040505483 | ebond = 44.3353538774736 | eexcv = 0 | estk = -820.68938821316 | ehbond = -217.958160361644 | exstk = -122.050951048637 | ecoaxstk = 0 | edh = 32.7250462682728 | epot = -1083.63809947769 | etot = -827.487058972211
-29400  ekin = 133.118156288525 |  erot = 144.585791928689 | edyn = 277.703948217214 | ebond = 42.9295675151976 | eexcv = 0.138119807079759 | estk = -815.163098776566 | ehbond = -200.408204393147 | exstk = -130.25837769439 | ecoaxstk = 0 | edh = 32.5408578801104 | epot = -1070.22113566172 | etot = -792.517187444502
-29500  ekin = 130.591299946121 |  erot = 132.677179921465 | edyn = 263.268479867587 | ebond = 33.8064147104607 | eexcv = 0.263700682093072 | estk = -816.960064866149 | ehbond = -206.002046603028 | exstk = -124.744443669178 | ecoaxstk = 0 | edh = 32.4967873505496 | epot = -1081.13965239525 | etot = -817.871172527665
-29600  ekin = 144.046461515988 |  erot = 123.887245114647 | edyn = 267.933706630634 | ebond = 47.4545648902741 | eexcv = 0 | estk = -821.026181089901 | ehbond = -215.135608404131 | exstk = -121.353714161389 | ecoaxstk = 0 | edh = 33.142026772437 | epot = -1076.91891199271 | etot = -808.985205362076
-29700  ekin = 134.488170428933 |  erot = 137.734559382269 | edyn = 272.222729811202 | ebond = 50.0520609856698 | eexcv = 0 | estk = -816.161557668731 | ehbond = -215.60278446526 | exstk = -126.181913716838 | ecoaxstk = 0 | edh = 33.2041750587943 | epot = -1074.69001980636 | etot = -802.467289995163
-29800  ekin = 139.038333590113 |  erot = 125.782355596268 | edyn = 264.82068918638 | ebond = 36.4277303549606 | eexcv = 0.124143370580466 | estk = -818.419836403391 | ehbond = -205.968565238244 | exstk = -119.128099961598 | ecoaxstk = 0 | edh = 34.2167520223402 | epot = -1072.74787585535 | etot = -807.927186668971
-29900  ekin = 127.697701516828 |  erot = 132.267977632822 | edyn = 259.96567914965 | ebond = 33.7759451565888 | eexcv = 0 | estk = -793.903050006016 | ehbond = -202.405840830415 | exstk = -119.038672607366 | ecoaxstk = 0 | edh = 33.4344091322861 | epot = -1048.13720915492 | etot = -788.171530005272
-30000  ekin = 134.938176892557 |  erot = 135.125681518656 | edyn = 270.063858411213 | ebond = 53.0608632770875 | eexcv = 0 | estk = -810.101469609334 | ehbond = -213.643666697776 | exstk = -119.556055581287 | ecoaxstk = 0 | edh = 33.7756846723658 | epot = -1056.46464393894 | etot = -786.400785527732
-30100  ekin = 135.383668249732 |  erot = 138.291851087918 | edyn = 273.67551933765 | ebond = 50.2744564824198 | eexcv = 0 | estk = -816.240367217606 | ehbond = -204.400752758555 | exstk = -129.987552533804 | ecoaxstk = 0 | edh = 33.1311366228311 | epot = -1067.22307940471 | etot = -793.547560067064
-30200  ekin = 138.543931513492 |  erot = 137.331915027968 | edyn = 275.87584654146 | ebond = 45.6776164191673 | eexcv = 0 | estk = -814.897930527583 | ehbond = -208.146334355067 | exstk = -124.660485325026 | ecoaxstk = 0 | edh = 33.0814515158655 | epot = -1068.94568227264 | etot = -793.069835731183
-30300  ekin = 130.618967023582 |  erot = 124.573476204156 | edyn = 255.192443227739 | ebond = 36.8554713124497 | eexcv = 0.00802602822031793 | estk = -831.845422202036 | ehbond = -192.079199909694 | exstk = -126.485676817048 | ecoaxstk = 0 | edh = 33.0786356681749 | epot = -1080.46816591993 | etot = -825.275722692196
-30400  ekin = 126.183550927837 |  erot = 133.120397915063 | edyn = 259.3039488429 | ebond = 44.9595126466566 | eexcv = 0 | estk = -826.283648395987 | ehbond = -199.880155188853 | exstk = -130.89916221728 | ecoaxstk = 0 | edh = 33.4207025316143 | epot = -1078.68275062385 | etot = -819.37880178095
-30500  ekin = 135.328402189335 |  erot = 127.653479261735 | edyn = 262.98188145107 | ebond = 39.9446592463125 | eexcv = 0 | estk = -813.968144749611 | ehbond = -204.879503419559 | exstk = -115.796100325234 | ecoaxstk = 0 | edh = 34.3574053675289 | epot = -1060.34168388056 | etot = -797.359802429493
-30600  ekin = 140.215224225923 |  erot = 124.12346365242 | edyn = 264.338687878343 | ebond = 39.2700894467095 | eexcv = 0 | estk = -815.452546035509 | ehbond = -198.443557467115 | exstk = -124.651790673109 | ecoaxstk = 0 | edh = 33.4994156675554 | epot = -1065.77838906147 | etot = -801.439701183124
-30700  ekin = 137.181605297353 |  erot = 141.743105153904 | edyn = 278.924710451257 | ebond = 37.9636970915848 | eexcv = 0 | estk = -803.865602667389 | ehbond = -196.483135546594 | exstk = -121.879876546924 | ecoaxstk = 0 | edh = 34.3002475982069 | epot = -1049.96467007111 | etot = -771.039959619858
-30800  ekin = 132.806322589106 |  erot = 143.317766468354 | edyn = 276.12408905746 | ebond = 47.697496021112 | eexcv = 0 | estk = -814.238598595681 | ehbond = -191.992528010327 | exstk = -121.669838394225 | ecoaxstk = 0 | edh = 35.278367477965 | epot = -1044.92510150116 | etot = -768.801012443697
-30900  ekin = 144.743109930977 |  erot = 137.436264704368 | edyn = 282.179374635345 | ebond = 53.7191032479019 | eexcv = 0 | estk = -814.126481966275 | ehbond = -194.119905492532 | exstk = -123.137702845851 | ecoaxstk = 0 | edh = 35.555154696113 | epot = -1042.10983236064 | etot = -759.930457725299
-31000  ekin = 131.784751923521 |  erot = 138.736192908211 | edyn = 270.520944831731 | ebond = 38.6934309424611 | eexcv = 0 | estk = -817.206427990177 | ehbond = -198.071384100634 | exstk = -123.273718352613 | ecoaxstk = 0 | edh = 34.7651851218579 | epot = -1065.0929143791 | etot = -794.571969547374
-31100  ekin = 138.195594379619 |  erot = 124.898883382814 | edyn = 263.094477762433 | ebond = 43.1628528629639 | eexcv = 0 | estk = -803.184569475889 | ehbond = -204.840384083299 | exstk = -129.281062120301 | ecoaxstk = 0 | edh = 33.3892907159976 | epot = -1060.75387210053 | etot = -797.659394338095
-31200  ekin = 129.860142014399 |  erot = 135.212052917707 | edyn = 265.072194932106 | ebond = 49.2906529676055 | eexcv = 0 | estk = -813.110095815571 | ehbond = -193.238177056252 | exstk = -121.891169241429 | ecoaxstk = 0 | edh = 33.2822856658175 | epot = -1045.66650347983 | etot = -780.594308547723
-31300  ekin = 144.087373448036 |  erot = 128.354842821952 | edyn = 272.442216269988 | ebond = 44.6484160303275 | eexcv = 0 | estk = -809.901506534151 | ehbond = -203.925654147186 | exstk = -126.487971130789 | ecoaxstk = 0 | edh = 33.2005889778482 | epot = -1062.46612680395 | etot = -790.023910533963
-31400  ekin = 139.256094464635 |  erot = 126.913087163919 | edyn = 266.169181628554 | ebond = 43.4113453975258 | eexcv = 0 | estk = -838.356197327946 | ehbond = -189.131691930318 | exstk = -121.758611359457 | ecoaxstk = 0 | edh = 34.0389407653079 | epot = -1071.79621445489 | etot = -805.627032826333
-31500  ekin = 120.628938271674 |  erot = 130.620004780609 | edyn = 251.248943052283 | ebond = 51.4377442249714 | eexcv = 0 | estk = -839.344936472878 | ehbond = -196.53307471749 | exstk = -116.530827232811 | ecoaxstk = 0 | edh = 34.0419725470617 | epot = -1066.92912165115 | etot = -815.680178598863
-31600  ekin = 132.629228935746 |  erot = 118.299277911026 | edyn = 250.928506846772 | ebond = 41.9164861782188 | eexcv = 0 | estk = -838.612373120345 | ehbond = -197.328628204125 | exstk = -116.876970471521 | ecoaxstk = 0 | edh = 33.7501692163899 | epot = -1077.15131640138 | etot = -826.222809554611
-31700  ekin = 145.201976019696 |  erot = 131.123042963483 | edyn = 276.325018983179 | ebond = 36.3224547285874 | eexcv = 0 | estk = -837.172808563311 | ehbond = -193.677799874782 | exstk = -119.670782751435 | ecoaxstk = 0 | edh = 33.6313741372775 | epot = -1080.56756232366 | etot = -804.242543340484
-31800  ekin = 118.247168110794 |  erot = 128.354634421074 | edyn = 246.601802531868 | ebond = 42.311531938712 | eexcv = 0 | estk = -821.406966266569 | ehbond = -195.992968270561 | exstk = -120.692737724797 | ecoaxstk = 0 | edh = 34.2589149988333 | epot = -1061.52222532438 | etot = -814.920422792514
-31900  ekin = 129.808583028191 |  erot = 145.03638611773 | edyn = 274.844969145921 | ebond = 41.496944141201 | eexcv = 0 | estk = -849.042937986269 | ehbond = -189.195783577748 | exstk = -127.146205404609 | ecoaxstk = 0 | edh = 33.6354451012187 | epot = -1090.25253772621 | etot = -815.407568580287
-32000  ekin = 118.493431399203 |  erot = 133.423257165786 | edyn = 251.91668856499 | ebond = 45.1234757923837 | eexcv = 0.197712259268672 | estk = -836.069778955189 | ehbond = -183.67092422813 | exstk = -123.833044022161 | ecoaxstk = 0 | edh = 34.203370941906 | epot = -1064.04918821192 | etot = -812.132499646933
-32100  ekin = 120.215552651684 |  erot = 109.920812716505 | edyn = 230.136365368189 | ebond = 44.7634935619582 | eexcv = 0 | estk = -829.041243310567 | ehbond = -201.638998464102 | exstk = -125.535314533632 | ecoaxstk = 0 | edh = 34.2914830186004 | epot = -1077.16057972774 | etot = -847.024214359553
-32200  ekin = 128.506968848787 |  erot = 119.201151558642 | edyn = 247.708120407428 | ebond = 40.2399255708577 | eexcv = 0 | estk = -851.368395376345 | ehbond = -195.874713821147 | exstk = -128.811688028179 | ecoaxstk = 0 | edh = 34.6346682505004 | epot = -1101.18020340431 | etot = -853.472082996885
-32300  ekin = 128.502146914604 |  erot = 142.565809243864 | edyn = 271.067956158469 | ebond = 35.9863321262256 | eexcv = 0.632937752754873 | estk = -833.318417469106 | ehbond = -194.846180230405 | exstk = -122.449361749155 | ecoaxstk = 0 | edh = 34.4253734261305 | epot = -1079.56931614356 | etot = -808.501359985086
-32400  ekin = 144.480139252552 |  erot = 147.927554977299 | edyn = 292.407694229851 | ebond = 46.4040707915352 | eexcv = 0 | estk = -837.620830143333 | ehbond = -187.550635608523 | exstk = -130.669990954553 | ecoaxstk = 0 | edh = 33.7832842841627 | epot = -1075.65410163071 | etot = -783.24640740086
-32500  ekin = 134.020610335291 |  erot = 142.693228502674 | edyn = 276.713838837964 | ebond = 37.4431017162065 | eexcv = 0.108164828142267 | estk = -832.099050196591 | ehbond = -203.594239010669 | exstk = -117.661287947077 | ecoaxstk = 0 | edh = 33.9720563104076 | epot = -1081.83125429958 | etot = -805.117415461616
-32600  ekin = 137.647752899906 |  erot = 133.237496444186 | edyn = 270.885249344092 | ebond = 36.8017879664839 | eexcv = 0 | estk = -835.271099248444 | ehbond = -200.692177972404 | exstk = -114.933534828777 | ecoaxstk = 0 | edh = 33.2875048302969 | epot = -1080.80751925284 | etot = -809.922269908752
-32700  ekin = 125.65363665057 |  erot = 138.93704243928 | edyn = 264.59067908985 | ebond = 45.1673763689574 | eexcv = 0 | estk = -839.201775779177 | ehbond = -198.838371167444 | exstk = -116.358918447811 | ecoaxstk = 0 | edh = 33.577135077404 | epot = -1075.65455394807 | etot = -811.06387485822
-32800  ekin = 133.716836576055 |  erot = 127.087500977878 | edyn = 260.804337553933 | ebond = 41.0989604263967 | eexcv = 0 | estk = -836.653885493692 | ehbond = -186.273855619218 | exstk = -119.15484746785 | ecoaxstk = 0 | edh = 33.9558793435623 | epot = -1067.0277488108 | etot = -806.223411256868
-32900  ekin = 135.615874417092 |  erot = 123.572104146182 | edyn = 259.187978563275 | ebond = 36.6322482354457 | eexcv = 0 | estk = -846.339445419793 | ehbond = -199.371614805619 | exstk = -126.326541550194 | ecoaxstk = 0 | edh = 33.8269769976739 | epot = -1101.57837654249 | etot = -842.390397979213
-33000  ekin = 131.54298368455 |  erot = 121.122916671556 | edyn = 252.665900356106 | ebond = 45.6608801210657 | eexcv = 1.11075306304682 | estk = -839.427251355342 | ehbond = -195.252378149377 | exstk = -113.808001093724 | ecoaxstk = 0 | edh = 34.3278670898177 | epot = -1067.38813032451 | etot = -814.722229968407
-33100  ekin = 148.147008859726 |  erot = 126.453248280837 | edyn = 274.600257140563 | ebond = 40.5425796699367 | eexcv = 0 | estk = -836.185822420169 | ehbond = -189.795276416969 | exstk = -122.463488031467 | ecoaxstk = 0 | edh = 34.7734388543708 | epot = -1073.1285683443 | etot = -798.528311203735
-33200  ekin = 141.703564827301 |  erot = 141.698142331844 | edyn = 283.401707159145 | ebond = 39.7899249703986 | eexcv = 0 | estk = -837.171330188889 | ehbond = -204.571591337426 | exstk = -113.758218655932 | ecoaxstk = 0 | edh = 35.2504967824089 | epot = -1080.46071842944 | etot = -797.059011270295
-33300  ekin = 145.496590344387 |  erot = 128.282757038009 | edyn = 273.779347382396 | ebond = 44.0336858574571 | eexcv = 0 | estk = -832.820095395868 | ehbond = -207.027746303055 | exstk = -126.739270667946 | ecoaxstk = 0 | edh = 35.1096016552812 | epot = -1087.44382485413 | etot = -813.664477471735
-33400  ekin = 136.427713186197 |  erot = 133.198383114476 | edyn = 269.626096300672 | ebond = 44.2326694602947 | eexcv = 0 | estk = -817.455907337044 | ehbond = -208.863167566101 | exstk = -127.270742227911 | ecoaxstk = 0 | edh = 34.9041388319607 | epot = -1074.4530088388 | etot = -804.826912538127
-33500  ekin = 150.878903263693 |  erot = 136.494887541185 | edyn = 287.373790804877 | ebond = 43.7229995334444 | eexcv = 0 | estk = -838.421241176816 | ehbond = -185.225891595914 | exstk = -125.060718801933 | ecoaxstk = 0 | edh = 34.3641468310465 | epot = -1070.62070521017 | etot = -783.246914405295
-33600  ekin = 133.894729320402 |  erot = 128.072798091591 | edyn = 261.967527411993 | ebond = 44.1292113127504 | eexcv = 0.845670546817449 | estk = -839.05818369805 | ehbond = -208.197756873693 | exstk = -116.299646437079 | ecoaxstk = 0 | edh = 35.0834072434878 | epot = -1083.49729790577 | etot = -821.529770493774
-33700  ekin = 150.502485628236 |  erot = 123.827070845235 | edyn = 274.329556473471 | ebond = 38.1141822392536 | eexcv = 0 | estk = -839.911895822765 | ehbond = -207.90290012169 | exstk = -122.340228948898 | ecoaxstk = 0 | edh = 34.5638290953297 | epot = -1097.47701355877 | etot = -823.1474570853
-33800  ekin = 148.33921655713 |  erot = 127.228753211505 | edyn = 275.567969768635 | ebond = 37.843833656834 | eexcv = 0.0135976369968705 | estk = -836.398253823283 | ehbond = -207.496410085945 | exstk = -119.188500033355 | ecoaxstk = 0 | edh = 33.9798875164645 | epot = -1091.24584513229 | etot = -815.677875363653
-33900  ekin = 135.612255360461 |  erot = 117.977023293581 | edyn = 253.589278654042 | ebond = 40.9622546179024 | eexcv = 0 | estk = -840.446860219343 | ehbond = -199.441635391135 | exstk = -117.74907607668 | ecoaxstk = 0 | edh = 33.2054260744328 | epot = -1083.46989099482 | etot = -829.880612340782
-34000  ekin = 128.382889521572 |  erot = 125.546697257272 | edyn = 253.929586778844 | ebond = 36.6045867723478 | eexcv = 0 | estk = -833.474900547548 | ehbond = -199.764029837938 | exstk = -115.263874793974 | ecoaxstk = 0 | edh = 33.9551970471083 | epot = -1077.94302136 | etot = -824.01343458116
-34100  ekin = 122.105957815594 |  erot = 132.926602271403 | edyn = 255.032560086997 | ebond = 43.4428674556962 | eexcv = 0 | estk = -827.51941953135 | ehbond = -194.739568844632 | exstk = -124.138234729498 | ecoaxstk = 0 | edh = 34.1208645881283 | epot = -1068.83349106165 | etot = -813.800930974658
-34200  ekin = 129.350050721824 |  erot = 140.112262832948 | edyn = 269.462313554772 | ebond = 46.86702014047 | eexcv = 0 | estk = -843.621149986782 | ehbond = -196.385822139573 | exstk = -120.07576092582 | ecoaxstk = 0 | edh = 34.3579126532441 | epot = -1078.85780025846 | etot = -809.395486703688
-34300  ekin = 140.925430229696 |  erot = 132.627514592705 | edyn = 273.552944822401 | ebond = 48.5982199371906 | eexcv = 0 | estk = -829.45853852828 | ehbond = -210.220661616289 | exstk = -130.616936580759 | ecoaxstk = 0 | edh = 34.3770190596123 | epot = -1087.32089772852 | etot = -813.767952906124
-34400  ekin = 142.111550382737 |  erot = 131.04830355483 | edyn = 273.159853937566 | ebond = 43.3307504834471 | eexcv = 0 | estk = -835.249858554705 | ehbond = -199.674877551257 | exstk = -118.822320219088 | ecoaxstk = 0 | edh = 34.1584066265706 | epot = -1076.25789921503 | etot = -803.098045277465
-34500  ekin = 146.230373639337 |  erot = 130.464277056787 | edyn = 276.694650696124 | ebond = 43.8027794156908 | eexcv = 0 | estk = -835.06903669253 | ehbond = -196.08043549445 | exstk = -116.049764698257 | ecoaxstk = 0 | edh = 33.5836919709155 | epot = -1069.81276549863 | etot = -793.118114802507
-34600  ekin = 131.589283643578 |  erot = 146.860342597863 | edyn = 278.449626241441 | ebond = 37.5570413528893 | eexcv = 0 | estk = -831.334317474154 | ehbond = -198.214716338427 | exstk = -124.455589478593 | ecoaxstk = 0 | edh = 33.5553151289585 | epot = -1082.89226680933 | etot = -804.442640567886
-34700  ekin = 123.331847202766 |  erot = 136.239768235289 | edyn = 259.571615438055 | ebond = 45.6136665509146 | eexcv = 0 | estk = -848.145165912517 | ehbond = -200.827865246566 | exstk = -117.13194069406 | ecoaxstk = 0 | edh = 33.2284454678387 | epot = -1087.26285983439 | etot = -827.691244396336
-34800  ekin = 135.00275578908 |  erot = 123.103886591123 | edyn = 258.106642380203 | ebond = 43.489508978295 | eexcv = 0 | estk = -820.8631013925 | ehbond = -201.16912135259 | exstk = -123.155198932634 | ecoaxstk = 0 | edh = 33.910976142243 | epot = -1067.78693655719 | etot = -809.680294176982
-34900  ekin = 135.542773211526 |  erot = 146.135200177398 | edyn = 281.677973388924 | ebond = 48.1283329263157 | eexcv = 0 | estk = -843.406269079848 | ehbond = -201.370571723877 | exstk = -123.403777300084 | ecoaxstk = 0 | edh = 33.7828065278596 | epot = -1086.26947864963 | etot = -804.591505260709
-35000  ekin = 143.735500902132 |  erot = 140.337052013098 | edyn = 284.07255291523 | ebond = 37.2683683246274 | eexcv = 0 | estk = -857.380269208827 | ehbond = -197.430999072169 | exstk = -120.364803490018 | ecoaxstk = 0 | edh = 33.5236613205797 | epot = -1104.38404212581 | etot = -820.311489210576
-35100  ekin = 136.03274407701 |  erot = 122.280915844165 | edyn = 258.313659921175 | ebond = 46.9389594587376 | eexcv = 0.0141992488561124 | estk = -817.382760767871 | ehbond = -197.112235940782 | exstk = -125.16998490564 | ecoaxstk = 0 | edh = 32.8196713725595 | epot = -1059.89215153414 | etot = -801.578491612965
-35200  ekin = 127.295602110475 |  erot = 131.022818296255 | edyn = 258.31842040673 | ebond = 43.8186921221019 | eexcv = 0 | estk = -831.148422990881 | ehbond = -196.188186824079 | exstk = -119.802226432081 | ecoaxstk = 0 | edh = 32.949942838219 | epot = -1070.37020128672 | etot = -812.051780879991
-35300  ekin = 136.622347073705 |  erot = 145.548550192142 | edyn = 282.170897265847 | ebond = 39.7500199750174 | eexcv = 0 | estk = -850.854573533242 | ehbond = -209.750820864015 | exstk = -122.231991838067 | ecoaxstk = 0 | edh = 32.8450458565562 | epot = -1110.24232040375 | etot = -828.071423137903
-35400  ekin = 124.754454030301 |  erot = 128.937362139828 | edyn = 253.691816170129 | ebond = 31.8922973281453 | eexcv = 0.0668012806993456 | estk = -824.429052953621 | ehbond = -199.474141447413 | exstk = -125.491699812898 | ecoaxstk = 0 | edh = 33.4702868659279 | epot = -1083.96550873916 | etot = -830.273692569031
-35500  ekin = 140.005283887543 |  erot = 140.258161700578 | edyn = 280.263445588121 | ebond = 38.3695581418791 | eexcv = 0 | estk = -836.877254578241 | ehbond = -211.100164074284 | exstk = -107.000022230155 | ecoaxstk = 0 | edh = 34.7208984545371 | epot = -1081.88698428626 | etot = -801.623538698143
-35600  ekin = 120.35351622461 |  erot = 131.585244796242 | edyn = 251.938761020852 | ebond = 45.1845625278566 | eexcv = 0 | estk = -829.508506987976 | ehbond = -196.126711604157 | exstk = -111.313827610951 | ecoaxstk = 0 | edh = 33.9473383432618 | epot = -1057.81714533197 | etot = -805.878384311114
-35700  ekin = 134.579613126804 |  erot = 131.714803532829 | edyn = 266.294416659633 | ebond = 47.8301620203606 | eexcv = 0 | estk = -812.026755570097 | ehbond = -201.085237422074 | exstk = -114.919165224272 | ecoaxstk = 0 | edh = 33.2750982459879 | epot = -1046.92589795009 | etot = -780.631481290462
-35800  ekin = 129.87273782172 |  erot = 128.617163203498 | edyn = 258.489901025219 | ebond = 44.1366296945256 | eexcv = 0 | estk = -818.467398217611 | ehbond = -191.256940899338 | exstk = -112.878053129772 | ecoaxstk = 0 | edh = 33.2205795082291 | epot = -1045.24518304397 | etot = -786.755282018748
-35900  ekin = 137.579758382173 |  erot = 138.16713016485 | edyn = 275.746888547023 | ebond = 41.8840412732064 | eexcv = 0 | estk = -827.399591612923 | ehbond = -204.151198478015 | exstk = -131.638362700217 | ecoaxstk = 0 | edh = 33.8536093095509 | epot = -1087.4515022084 | etot = -811.704613661375
-36000  ekin = 146.112256456005 |  erot = 116.477217776773 | edyn = 262.589474232778 | ebond = 36.2399428723754 | eexcv = 0 | estk = -833.723386261837 | ehbond = -203.334332445113 | exstk = -129.976848117671 | ecoaxstk = 0 | edh = 32.4823669181422 | epot = -1098.3122570341 | etot = -835.722782801326
-36100  ekin = 134.921825488452 |  erot = 128.603665513738 | edyn = 263.52549100219 | ebond = 36.7106626315788 | eexcv = 0 | estk = -816.416777074469 | ehbond = -200.227371536916 | exstk = -120.947969250193 | ecoaxstk = 0 | edh = 32.0381851198875 | epot = -1068.84327011011 | etot = -805.317779107921
-36200  ekin = 128.147286026903 |  erot = 138.282279727357 | edyn = 266.42956575426 | ebond = 45.3987167018148 | eexcv = 0 | estk = -807.028272080669 | ehbond = -218.004398622802 | exstk = -124.487839009476 | ecoaxstk = 0 | edh = 32.2098026831537 | epot = -1071.91199032798 | etot = -805.482424573717
-36300  ekin = 133.918873278915 |  erot = 122.457775890355 | edyn = 256.37664916927 | ebond = 43.4477938559294 | eexcv = 0 | estk = -816.909669379305 | ehbond = -207.35351799173 | exstk = -120.368710439614 | ecoaxstk = 0 | edh = 32.8308448542336 | epot = -1068.35325910049 | etot = -811.976609931216
-36400  ekin = 147.298606618888 |  erot = 126.106892803854 | edyn = 273.405499422741 | ebond = 52.9121883469477 | eexcv = 0 | estk = -829.456196542068 | ehbond = -202.75123223258 | exstk = -120.517386749815 | ecoaxstk = 0 | edh = 32.8898268146359 | epot = -1066.92280036288 | etot = -793.517300940138
-36500  ekin = 122.67747888982 |  erot = 140.236504361374 | edyn = 262.913983251194 | ebond = 36.379374615274 | eexcv = 0 | estk = -811.125421407984 | ehbond = -193.310344270588 | exstk = -115.197230034429 | ecoaxstk = 0 | edh = 32.5030144732936 | epot = -1050.75060662443 | etot = -787.836623373239
-36600  ekin = 137.245224290586 |  erot = 121.595314221153 | edyn = 258.840538511739 | ebond = 51.2506155236969 | eexcv = 0 | estk = -825.479697444088 | ehbond = -206.893613027142 | exstk = -118.115224565076 | ecoaxstk = 0 | edh = 32.9453904487304 | epot = -1066.29252906388 | etot = -807.451990552139
-36700  ekin = 128.75269266295 |  erot = 146.159766520328 | edyn = 274.912459183278 | ebond = 42.3292492850355 | eexcv = 0 | estk = -809.424875182751 | ehbond = -214.528814076381 | exstk = -128.244685108341 | ecoaxstk = 0 | edh = 31.9736455119094 | epot = -1077.89547957053 | etot = -802.98302038725
-36800  ekin = 119.442204070731 |  erot = 134.009284348931 | edyn = 253.451488419663 | ebond = 41.9269029828758 | eexcv = 0 | estk = -812.706310472704 | ehbond = -201.877253866287 | exstk = -125.461921199525 | ecoaxstk = 0 | edh = 31.9052402454755 | epot = -1066.21334231016 | etot = -812.761853890502
-36900  ekin = 131.871027746901 |  erot = 136.099918043772 | edyn = 267.970945790673 | ebond = 36.1224910210797 | eexcv = 0 | estk = -822.163574824489 | ehbond = -212.801140947773 | exstk = -124.743531079248 | ecoaxstk = 0 | edh = 32.3748310564876 | epot = -1091.21092477394 | etot = -823.23997898327
-37000  ekin = 129.244323107201 |  erot = 131.94096569145 | edyn = 261.185288798651 | ebond = 45.5520392355803 | eexcv = 0.437437698392077 | estk = -815.257698660358 | ehbond = -207.976813820977 | exstk = -127.132862041102 | ecoaxstk = 0 | edh = 31.9984592180034 | epot = -1072.37943837046 | etot = -811.19414957181
-37100  ekin = 126.011907224505 |  erot = 117.936880852618 | edyn = 243.948788077123 | ebond = 41.015044812713 | eexcv = 0 | estk = -804.550069372019 | ehbond = -200.980588065777 | exstk = -128.312746476724 | ecoaxstk = 0 | edh = 31.6298889619241 | epot = -1061.19847013988 | etot = -817.249682062759
-37200  ekin = 134.829931696086 |  erot = 139.85025131968 | edyn = 274.680183015766 | ebond = 43.0328825491084 | eexcv = 0 | estk = -824.803852909479 | ehbond = -213.477154029714 | exstk = -121.896800359725 | ecoaxstk = 0 | edh = 31.5397876547846 | epot = -1085.60513709502 | etot = -810.924954079258
-37300  ekin = 121.812582602085 |  erot = 138.87288500511 | edyn = 260.685467607194 | ebond = 35.7150290752885 | eexcv = 0 | estk = -829.047458034468 | ehbond = -195.21092589894 | exstk = -119.847076140989 | ecoaxstk = 0 | edh = 31.8808607529975 | epot = -1076.50957024611 | etot = -815.824102638917
-37400  ekin = 115.599868498567 |  erot = 132.650834744882 | edyn = 248.25070324345 | ebond = 44.8239249667907 | eexcv = 0.049954465463421 | estk = -829.214569383005 | ehbond = -203.195752544508 | exstk = -118.161513972784 | ecoaxstk = 0 | edh = 32.4787813125815 | epot = -1073.21917515546 | etot = -824.968471912011
-37500  ekin = 118.639138146719 |  erot = 122.636754098574 | edyn = 241.275892245292 | ebond = 38.1955058852336 | eexcv = 0 | estk = -825.58935313834 | ehbond = -197.469413050387 | exstk = -119.141335932153 | ecoaxstk = 0 | edh = 33.6447106401859 | epot = -1070.35988559546 | etot = -829.083993350168
-37600  ekin = 138.469114873899 |  erot = 131.810044471829 | edyn = 270.279159345728 | ebond = 39.0702143992822 | eexcv = 0.309515196880057 | estk = -810.156582378087 | ehbond = -206.070939446632 | exstk = -117.603182107233 | ecoaxstk = 0 | edh = 33.0067084965774 | epot = -1061.44426583921 | etot = -791.165106493484
-37700  ekin = 141.08346841782 |  erot = 132.320883353404 | edyn = 273.404351771224 | ebond = 48.0490973838892 | eexcv = 0 | estk = -804.282392683471 | ehbond = -200.817540087079 | exstk = -113.009269681507 | ecoaxstk = 0 | edh = 33.8113910229931 | epot = -1036.24871404517 | etot = -762.84436227395
-37800  ekin = 132.217517015504 |  erot = 121.454584779901 | edyn = 253.672101795405 | ebond = 42.1930456479884 | eexcv = 0 | estk = -799.656220358042 | ehbond = -205.807491688809 | exstk = -120.208095937901 | ecoaxstk = 0 | edh = 33.2502711247805 | epot = -1050.22849121198 | etot = -796.556389416578
-37900  ekin = 149.132724480249 |  erot = 138.655039487019 | edyn = 287.787763967268 | ebond = 33.0931028848066 | eexcv = 0 | estk = -814.739201998095 | ehbond = -204.541800809941 | exstk = -120.792076373566 | ecoaxstk = 0 | edh = 32.7421626159458 | epot = -1074.23781368085 | etot = -786.450049713581
-38000  ekin = 140.533199695836 |  erot = 148.801813330954 | edyn = 289.33501302679 | ebond = 31.3668509336921 | eexcv = 0 | estk = -803.938461250801 | ehbond = -205.166442258412 | exstk = -124.01695661206 | ecoaxstk = 0 | edh = 32.588811649331 | epot = -1069.16619753825 | etot = -779.831184511458
-38100  ekin = 120.926961253391 |  erot = 127.376148450929 | edyn = 248.30310970432 | ebond = 41.5161992651453 | eexcv = 0 | estk = -823.661818656935 | ehbond = -208.236978725142 | exstk = -122.939247211094 | ecoaxstk = 0 | edh = 31.7627410421174 | epot = -1081.55910428591 | etot = -833.255994581589
-38200  ekin = 126.25678756108 |  erot = 136.750810008884 | edyn = 263.007597569963 | ebond = 45.4954494083093 | eexcv = 0 | estk = -825.518172271797 | ehbond = -209.085900913997 | exstk = -114.395951178023 | ecoaxstk = 0 | edh = 31.5107147164933 | epot = -1071.99386023901 | etot = -808.986262669051
-38300  ekin = 137.995340177518 |  erot = 131.86935717491 | edyn = 269.864697352428 | ebond = 36.7263571345466 | eexcv = 0 | estk = -825.619673621063 | ehbond = -206.747113869509 | exstk = -112.919230455517 | ecoaxstk = 0 | edh = 31.6920790250648 | epot = -1076.86758178648 | etot = -807.002884434049
-38400  ekin = 131.342981779863 |  erot = 128.143465969757 | edyn = 259.486447749619 | ebond = 36.6541864535934 | eexcv = 0 | estk = -825.723402585349 | ehbond = -200.685454513771 | exstk = -117.432345715554 | ecoaxstk = 0 | edh = 31.9473753832033 | epot = -1075.23964097788 | etot = -815.753193228258
-38500  ekin = 130.81243913599 |  erot = 119.412518745718 | edyn = 250.224957881708 | ebond = 35.7706501600643 | eexcv = 0 | estk = -819.511642166322 | ehbond = -212.581333392108 | exstk = -118.042083742652 | ecoaxstk = 0 | edh = 31.4684670692934 | epot = -1082.89594207172 | etot = -832.670984190017
-38600  ekin = 137.817518984169 |  erot = 130.160330994803 | edyn = 267.977849978972 | ebond = 44.8625030124626 | eexcv = 0 | estk = -839.090976656066 | ehbond = -206.780238676588 | exstk = -113.370197183624 | ecoaxstk = 0 | edh = 31.3137433940478 | epot = -1083.06516610977 | etot = -815.087316130796
-38700  ekin = 134.25940550966 |  erot = 114.543118841643 | edyn = 248.802524351302 | ebond = 38.8901612262265 | eexcv = 0 | estk = -832.443171231833 | ehbond = -192.364964877504 | exstk = -117.30426990501 | ecoaxstk = 0 | edh = 32.671467965753 | epot = -1070.55077682237 | etot = -821.748252471065
-38800  ekin = 147.558424996474 |  erot = 131.610274710982 | edyn = 279.168699707456 | ebond = 47.6136743066496 | eexcv = 0 | estk = -826.698724598958 | ehbond = -204.779239809132 | exstk = -107.068596883396 | ecoaxstk = 0 | edh = 32.2978004562144 | epot = -1058.63508652862 | etot = -779.466386821166
-38900  ekin = 130.704278259168 |  erot = 125.126187093484 | edyn = 255.830465352652 | ebond = 39.6634419559643 | eexcv = 0 | estk = -821.436252825865 | ehbond = -193.33205897633 | exstk = -107.436133784677 | ecoaxstk = 0 | edh = 32.5477839147695 | epot = -1049.99321971614 | etot = -794.162754363486
-39000  ekin = 148.093880578841 |  erot = 115.973306377744 | edyn = 264.067186956585 | ebond = 38.1686668146181 | eexcv = 0 | estk = -817.935151584723 | ehbond = -201.536828593068 | exstk = -111.939006630358 | ecoaxstk = 0 | edh = 32.2402314202331 | epot = -1061.0020885733 | etot = -796.934901616713
-39100  ekin = 131.62021740468 |  erot = 150.803945840731 | edyn = 282.424163245411 | ebond = 43.0025579985635 | eexcv = 0 | estk = -805.058428504736 | ehbond = -182.40002546721 | exstk = -119.446107172509 | ecoaxstk = 0 | edh = 31.8972302129548 | epot = -1032.00477293294 | etot = -749.580609687525
-39200  ekin = 140.936600207541 |  erot = 132.080175143094 | edyn = 273.016775350636 | ebond = 33.2648721925222 | eexcv = 0.453246315436366 | estk = -818.842695040955 | ehbond = -195.719454191875 | exstk = -120.815259419651 | ecoaxstk = 0 | edh = 32.3672218271153 | epot = -1069.29206831741 | etot = -796.275292966771
-39300  ekin = 143.128122149617 |  erot = 142.715192280306 | edyn = 285.843314429922 | ebond = 43.9891953788927 | eexcv = 0 | estk = -822.544956246478 | ehbond = -197.701622931522 | exstk = -130.156558851359 | ecoaxstk = 0 | edh = 33.036660820226 | epot = -1073.37728183024 | etot = -787.533967400318
-39400  ekin = 132.139285167183 |  erot = 127.532283397281 | edyn = 259.671568564465 | ebond = 39.925859948207 | eexcv = 0 | estk = -826.369455524941 | ehbond = -199.38270887241 | exstk = -115.779293024148 | ecoaxstk = 0 | edh = 33.1463700581539 | epot = -1068.45922741514 | etot = -808.787658850674
-39500  ekin = 137.384291943664 |  erot = 137.575738591936 | edyn = 274.960030535601 | ebond = 53.7157688225972 | eexcv = 0 | estk = -823.061586803935 | ehbond = -205.187347998376 | exstk = -115.0107961572 | ecoaxstk = 0 | edh = 32.9845886299228 | epot = -1056.55937350699 | etot = -781.599342971391
-39600  ekin = 129.759808289257 |  erot = 113.575840700342 | edyn = 243.335648989599 | ebond = 33.6991310591333 | eexcv = 0 | estk = -813.434181835799 | ehbond = -187.471290498874 | exstk = -120.162825870114 | ecoaxstk = 0 | edh = 33.2382770191257 | epot = -1054.13089012653 | etot = -810.79524113693
-39700  ekin = 143.147986161621 |  erot = 133.292148428704 | edyn = 276.440134590326 | ebond = 35.536633626926 | eexcv = 3.13503665261624 | estk = -824.416972990757 | ehbond = -202.292605486262 | exstk = -113.749733233802 | ecoaxstk = 0 | edh = 33.1013899866763 | epot = -1068.6862514446 | etot = -792.246116854277
-39800  ekin = 124.786966988449 |  erot = 134.743403009476 | edyn = 259.530369997925 | ebond = 41.4261245796538 | eexcv = 0 | estk = -836.246625980765 | ehbond = -182.570424770427 | exstk = -131.106807474244 | ecoaxstk = 0 | edh = 33.4618175420846 | epot = -1075.0359161037 | etot = -815.505546105773
-39900  ekin = 130.75691605815 |  erot = 123.785840433279 | edyn = 254.542756491429 | ebond = 35.9526996357732 | eexcv = 0 | estk = -811.634823329114 | ehbond = -198.081011586 | exstk = -121.338048791889 | ecoaxstk = 0 | edh = 33.2468141411116 | epot = -1061.85436993012 | etot = -807.311613438689
-40000  ekin = 123.819808471016 |  erot = 130.86591270786 | edyn = 254.685721178876 | ebond = 43.4766466367557 | eexcv = 0.0417171841813903 | estk = -835.133031764852 | ehbond = -197.701362694032 | exstk = -120.88587710688 | ecoaxstk = 0 | edh = 34.0276108160792 | epot = -1076.17429692875 | etot = -821.488575749871
-40100  ekin = 126.541309256309 |  erot = 148.38736116042 | edyn = 274.928670416729 | ebond = 44.9219978498201 | eexcv = 0 | estk = -821.695518822089 | ehbond = -194.79479174868 | exstk = -118.330206007406 | ecoaxstk = 0 | edh = 33.4497035770049 | epot = -1056.44881515135 | etot = -781.520144734621
-40200  ekin = 135.787257463048 |  erot = 138.319822105823 | edyn = 274.107079568871 | ebond = 40.1274271975148 | eexcv = 0 | estk = -835.017804275742 | ehbond = -183.378626422775 | exstk = -121.052950656658 | ecoaxstk = 0 | edh = 33.0825882364074 | epot = -1066.23936592125 | etot = -792.132286352381
-40300  ekin = 112.676443206694 |  erot = 128.982220186849 | edyn = 241.658663393543 | ebond = 38.3422661900004 | eexcv = 0 | estk = -831.96256735727 | ehbond = -184.39211969003 | exstk = -103.117710798161 | ecoaxstk = 0 | edh = 33.1937493077355 | epot = -1047.93638234772 | etot = -806.277718954182
-40400  ekin = 131.90586464661 |  erot = 144.732928888298 | edyn = 276.638793534908 | ebond = 40.3348614063298 | eexcv = 0 | estk = -825.792970771005 | ehbond = -203.573150953311 | exstk = -104.078814043084 | ecoaxstk = 0 | edh = 32.9398654414491 | epot = -1060.17020891962 | etot = -783.531415384713
-40500  ekin = 128.070439868191 |  erot = 138.456636011768 | edyn = 266.52707587996 | ebond = 37.9464735366462 | eexcv = 0 | estk = -825.988974885454 | ehbond = -199.792817669086 | exstk = -122.888588555414 | ecoaxstk = 0 | edh = 33.6184114047698 | epot = -1077.10549616854 | etot = -810.578420288578
-40600  ekin = 120.26029817068 |  erot = 147.570866679708 | edyn = 267.831164850388 | ebond = 38.1990738312916 | eexcv = 0 | estk = -800.199202009261 | ehbond = -195.454866829905 | exstk = -106.993464880871 | ecoaxstk = 0 | edh = 33.6632741657534 | epot = -1030.78518572299 | etot = -762.954020872604
-40700  ekin = 145.80935248673 |  erot = 145.541478385151 | edyn = 291.350830871881 | ebond = 41.3372068004445 | eexcv = 0 | estk = -827.128210388981 | ehbond = -200.725961617381 | exstk = -114.877399158406 | ecoaxstk = 0 | edh = 33.6303817808326 | epot = -1067.76398258349 | etot = -776.413151711611
-40800  ekin = 142.280164259663 |  erot = 141.468664745974 | edyn = 283.748829005637 | ebond = 33.6375577187802 | eexcv = 0 | estk = -835.969432463834 | ehbond = -210.803677497419 | exstk = -116.105673110655 | ecoaxstk = 0 | edh = 33.5110863844205 | epot = -1095.73013896871 | etot = -811.98130996307
-40900  ekin = 129.848510463381 |  erot = 128.856744209818 | edyn = 258.705254673199 | ebond = 46.0804591426597 | eexcv = 0 | estk = -824.372543833403 | ehbond = -210.331225985296 | exstk = -122.525947154116 | ecoaxstk = 0 | edh = 33.6948295157461 | epot = -1077.45442831441 | etot = -818.74917364121
-41000  ekin = 126.831424610917 |  erot = 137.699330117685 | edyn = 264.530754728601 | ebond = 42.489899226252 | eexcv = 0 | estk = -838.309064853057 | ehbond = -199.497034001676 | exstk = -117.486057858547 | ecoaxstk = 0 | edh = 33.9065887088397 | epot = -1078.89566877819 | etot = -814.364914049586
-41100  ekin = 129.922502828604 |  erot = 138.975224359158 | edyn = 268.897727187762 | ebond = 43.2904854522804 | eexcv = 0 | estk = -830.649816675725 | ehbond = -204.42761131047 | exstk = -113.219940617084 | ecoaxstk = 0 | edh = 34.1095984535824 | epot = -1070.89728469742 | etot = -801.999557509655
-41200  ekin = 121.900547184645 |  erot = 136.952579990247 | edyn = 258.853127174893 | ebond = 44.8134676193542 | eexcv = 0 | estk = -827.742953561229 | ehbond = -210.454589663586 | exstk = -113.396899478494 | ecoaxstk = 0 | edh = 34.3816103776361 | epot = -1072.39936470632 | etot = -813.546237531427
-41300  ekin = 134.372073576559 |  erot = 132.134433372562 | edyn = 266.506506949121 | ebond = 45.0700543616949 | eexcv = 0.000962840260825304 | estk = -848.803306331067 | ehbond = -192.124825554081 | exstk = -116.744032246274 | ecoaxstk = 0 | edh = 34.0510920832911 | epot = -1078.55005484617 | etot = -812.043547897054
-41400  ekin = 132.926684924186 |  erot = 120.967023899663 | edyn = 253.89370882385 | ebond = 43.3228504065678 | eexcv = 0.0945391563357416 | estk = -841.340533143995 | ehbond = -208.805375166942 | exstk = -106.712684372561 | ecoaxstk = 0 | edh = 33.3352879084682 | epot = -1080.10591521213 | etot = -826.212206388276
-41500  ekin = 133.440761561083 |  erot = 114.092988043988 | edyn = 247.533749605071 | ebond = 39.3512765728281 | eexcv = 0 | estk = -831.136027855772 | ehbond = -198.249157674787 | exstk = -119.094853334909 | ecoaxstk = 0 | edh = 33.2315076974873 | epot = -1075.89725459515 | etot = -828.363504990081
-41600  ekin = 130.757772912801 |  erot = 135.389981565407 | edyn = 266.147754478207 | ebond = 37.8954591922546 | eexcv = 0 | estk = -829.938526478625 | ehbond = -208.497456228397 | exstk = -121.866524940423 | ecoaxstk = 0 | edh = 33.0604950868398 | epot = -1089.34655336835 | etot = -823.198798890143
-41700  ekin = 144.506469223829 |  erot = 131.225776316091 | edyn = 275.732245539919 | ebond = 43.2138327573105 | eexcv = 0 | estk = -835.745912376252 | ehbond = -205.926776839242 | exstk = -113.223537425936 | ecoaxstk = 0 | edh = 32.9317873724644 | epot = -1078.75060651166 | etot = -803.018360971736
-41800  ekin = 125.147266020514 |  erot = 134.164521534839 | edyn = 259.311787555353 | ebond = 40.9544520839354 | eexcv = 0 | estk = -829.019918501827 | ehbond = -188.423574448952 | exstk = -118.584481492438 | ecoaxstk = 0 | edh = 32.8198876194486 | epot = -1062.25363473983 | etot = -802.94184718448
-41900  ekin = 120.063813051466 |  erot = 129.52170346774 | edyn = 249.585516519206 | ebond = 41.7916224014646 | eexcv = 0 | estk = -844.309031176225 | ehbond = -192.884858307642 | exstk = -117.211625717038 | ecoaxstk = 0 | edh = 33.3281580865378 | epot = -1079.2857347129 | etot = -829.700218193697
-42000  ekin = 122.318048035842 |  erot = 118.886587843587 | edyn = 241.204635879429 | ebond = 45.2640892543076 | eexcv = 0 | estk = -839.730958329768 | ehbond = -204.409373164908 | exstk = -122.052339498887 | ecoaxstk = 0 | edh = 34.0368491483001 | epot = -1086.89173259096 | etot = -845.687096711526
-42100  ekin = 142.234754787226 |  erot = 126.442959230721 | edyn = 268.677714017947 | ebond = 42.55772614225 | eexcv = 0 | estk = -841.031534134062 | ehbond = -192.881345060507 | exstk = -121.239286020259 | ecoaxstk = 0 | edh = 34.6367266152227 | epot = -1077.95771245736 | etot = -809.279998439409
-42200  ekin = 137.571650838073 |  erot = 121.967922728272 | edyn = 259.539573566345 | ebond = 33.304518636225 | eexcv = 0 | estk = -829.766862447353 | ehbond = -205.768624875212 | exstk = -119.214271983291 | ecoaxstk = 0 | edh = 33.7557472393437 | epot = -1087.68949343029 | etot = -828.149919863942
-42300  ekin = 135.069451670338 |  erot = 133.286949345291 | edyn = 268.356401015629 | ebond = 38.8078465557258 | eexcv = 0 | estk = -823.454850226017 | ehbond = -204.257996201543 | exstk = -125.340041348171 | ecoaxstk = 0 | edh = 32.654884724782 | epot = -1081.59015649522 | etot = -813.233755479594
-42400  ekin = 139.759878228171 |  erot = 129.94021406566 | edyn = 269.700092293831 | ebond = 39.6771666930302 | eexcv = 0 | estk = -810.455606324464 | ehbond = -206.641600019039 | exstk = -121.884821256225 | ecoaxstk = 0 | edh = 32.6420278386264 | epot = -1066.66283306807 | etot = -796.962740774241
-42500  ekin = 140.356054103605 |  erot = 151.174305073308 | edyn = 291.530359176913 | ebond = 43.5311364675793 | eexcv = 0.117489624399885 | estk = -790.469394643065 | ehbond = -208.59226476198 | exstk = -122.5057987033 | ecoaxstk = 0 | edh = 32.7109500737439 | epot = -1045.20788194262 | etot = -753.67752276571
-42600  ekin = 133.35586062859 |  erot = 122.068471512327 | edyn = 255.424332140916 | ebond = 49.0369131593876 | eexcv = 0 | estk = -807.93875430902 | ehbond = -199.920564735174 | exstk = -115.999365950114 | ecoaxstk = 0 | edh = 32.42414309679 | epot = -1042.39762873813 | etot = -786.973296597214
-42700  ekin = 131.891618353242 |  erot = 126.291036089774 | edyn = 258.182654443016 | ebond = 44.9596460404815 | eexcv = 0 | estk = -818.96044762095 | ehbond = -194.558819261886 | exstk = -121.952408166932 | ecoaxstk = 0 | edh = 33.1020755007326 | epot = -1057.40995350855 | etot = -799.227299065537
-42800  ekin = 134.389859901959 |  erot = 131.964864271248 | edyn = 266.354724173207 | ebond = 37.2039732930251 | eexcv = 1.15041484521006 | estk = -828.139194357344 | ehbond = -191.145100489781 | exstk = -128.559400737529 | ecoaxstk = 0 | edh = 33.2944595362111 | epot = -1076.19484791021 | etot = -809.840123737002
-42900  ekin = 135.326989809043 |  erot = 129.556841203707 | edyn = 264.88383101275 | ebond = 42.1723868655861 | eexcv = 0.0221036455519414 | estk = -823.66426253839 | ehbond = -195.473659301982 | exstk = -111.30829914205 | ecoaxstk = 0 | edh = 33.9794315653951 | epot = -1054.27229890589 | etot = -789.388467893138
-43000  ekin = 120.311218755711 |  erot = 124.484109714302 | edyn = 244.795328470013 | ebond = 42.5072585517876 | eexcv = 0 | estk = -829.807726464357 | ehbond = -200.572974355991 | exstk = -119.505372898047 | ecoaxstk = 0 | edh = 34.2035549892897 | epot = -1073.17526017732 | etot = -828.379931707304
-43100  ekin = 126.47514268202 |  erot = 129.025552270484 | edyn = 255.500694952504 | ebond = 42.3806733081742 | eexcv = 0.0801836017426619 | estk = -843.82741424862 | ehbond = -197.482229693358 | exstk = -125.729628452894 | ecoaxstk = 0 | edh = 34.0108347601828 | epot = -1090.56758072477 | etot = -835.06688577227
-43200  ekin = 128.663021136828 |  erot = 127.123228981537 | edyn = 255.786250118365 | ebond = 31.255584696976 | eexcv = 0 | estk = -837.378074753192 | ehbond = -201.599328952945 | exstk = -117.769936525935 | ecoaxstk = 0 | edh = 34.3954280723366 | epot = -1091.09632746276 | etot = -835.310077344394
-43300  ekin = 122.803410518945 |  erot = 130.968492220964 | edyn = 253.771902739909 | ebond = 38.9885109089516 | eexcv = 0 | estk = -825.27587609791 | ehbond = -188.65776000607 | exstk = -125.306838341824 | ecoaxstk = 0 | edh = 34.2699200670743 | epot = -1065.98204346978 | etot = -812.210140729869
-43400  ekin = 133.550163804164 |  erot = 128.466647046947 | edyn = 262.016810851111 | ebond = 41.7410118774458 | eexcv = 0.0819675653865201 | estk = -838.512032157362 | ehbond = -197.216685250401 | exstk = -125.864480086652 | ecoaxstk = 0 | edh = 34.3616607506573 | epot = -1085.40855730092 | etot = -823.391746449814
-43500  ekin = 121.456794965813 |  erot = 117.631271563734 | edyn = 239.088066529547 | ebond = 38.7268944808701 | eexcv = 0 | estk = -849.380337953941 | ehbond = -186.850976225354 | exstk = -110.300850205877 | ecoaxstk = 0 | edh = 34.5081641987845 | epot = -1073.29710570552 | etot = -834.20903917597
-43600  ekin = 122.466042628201 |  erot = 124.416791829118 | edyn = 246.882834457319 | ebond = 45.1162637722194 | eexcv = 0 | estk = -827.952753464608 | ehbond = -189.407485763151 | exstk = -116.721480609471 | ecoaxstk = 0 | edh = 33.7639051772048 | epot = -1055.20155088781 | etot = -808.318716430487
-43700  ekin = 124.489567918843 |  erot = 128.33152631917 | edyn = 252.821094238013 | ebond = 38.571763002645 | eexcv = 0 | estk = -842.14007510251 | ehbond = -199.18095278153 | exstk = -120.740436375226 | ecoaxstk = 0 | edh = 34.126593186465 | epot = -1089.36310807016 | etot = -836.542013832142
-43800  ekin = 115.829667483777 |  erot = 142.414584115016 | edyn = 258.244251598793 | ebond = 44.4124544905724 | eexcv = 0 | estk = -831.163327553885 | ehbond = -194.899143439566 | exstk = -119.975536844748 | ecoaxstk = 0 | edh = 34.1855123182194 | epot = -1067.44004102941 | etot = -809.195789430614
-43900  ekin = 135.55316015756 |  erot = 136.08503913874 | edyn = 271.6381992963 | ebond = 34.3603203820405 | eexcv = 0.352182835153446 | estk = -839.282431801696 | ehbond = -213.68968036236 | exstk = -110.341647084521 | ecoaxstk = 0 | edh = 34.136497687641 | epot = -1094.46475834374 | etot = -822.826559047443
-44000  ekin = 117.055020324004 |  erot = 127.06385168933 | edyn = 244.118872013335 | ebond = 39.9438958021839 | eexcv = 0 | estk = -830.534457196562 | ehbond = -200.10273603217 | exstk = -126.114860164639 | ecoaxstk = 0 | edh = 33.3847366263226 | epot = -1083.42342096486 | etot = -839.30454895153
-44100  ekin = 129.728002819746 |  erot = 134.851758989977 | edyn = 264.579761809723 | ebond = 44.9273659492833 | eexcv = 0 | estk = -835.174152659351 | ehbond = -204.218636662722 | exstk = -124.313806814587 | ecoaxstk = 0 | edh = 33.3762819359512 | epot = -1085.40294825143 | etot = -820.823186441703
-44200  ekin = 136.600849688078 |  erot = 106.630979419168 | edyn = 243.231829107246 | ebond = 43.1278467843774 | eexcv = 0 | estk = -828.767013523162 | ehbond = -189.825470723132 | exstk = -123.342974863347 | ecoaxstk = 0 | edh = 34.2144256085367 | epot = -1064.59318671673 | etot = -821.361357609481
-44300  ekin = 142.832692162301 |  erot = 131.388646674329 | edyn = 274.22133883663 | ebond = 37.073304598822 | eexcv = 0 | estk = -830.354004821132 | ehbond = -194.169877456248 | exstk = -118.807145571801 | ecoaxstk = 0 | edh = 34.7318920845689 | epot = -1071.52583116579 | etot = -797.304492329161
-44400  ekin = 137.362152557025 |  erot = 131.105372831272 | edyn = 268.467525388297 | ebond = 42.1693063927034 | eexcv = 0 | estk = -857.81837339083 | ehbond = -199.795921846814 | exstk = -120.805472064533 | ecoaxstk = 0 | edh = 34.4527286358248 | epot = -1101.79773227365 | etot = -833.330206885352
-44500  ekin = 119.407812675837 |  erot = 130.997057809687 | edyn = 250.404870485523 | ebond = 45.5853532249706 | eexcv = 0 | estk = -831.544833705115 | ehbond = -191.725620049212 | exstk = -115.220855915922 | ecoaxstk = 0 | edh = 34.3418523642754 | epot = -1058.564104081 | etot = -808.15923359548
-44600  ekin = 131.339137017367 |  erot = 148.524891803947 | edyn = 279.864028821313 | ebond = 39.6942556641001 | eexcv = 0 | estk = -838.897920679597 | ehbond = -187.502608981636 | exstk = -122.226532785015 | ecoaxstk = 0 | edh = 34.426623615659 | epot = -1074.50618316649 | etot = -794.642154345176
-44700  ekin = 130.156442301424 |  erot = 122.539343632059 | edyn = 252.695785933483 | ebond = 45.5969509720222 | eexcv = 0 | estk = -837.689167697216 | ehbond = -194.342759620989 | exstk = -113.869421644511 | ecoaxstk = 0 | edh = 34.5321547289644 | epot = -1065.77224326173 | etot = -813.076457328247
-44800  ekin = 132.185241274035 |  erot = 125.532577813266 | edyn = 257.717819087301 | ebond = 43.293042387573 | eexcv = 0 | estk = -825.904934481408 | ehbond = -209.101121804422 | exstk = -108.608410929834 | ecoaxstk = 0 | edh = 35.2484229328303 | epot = -1065.07300189526 | etot = -807.355182807959
-44900  ekin = 139.271077795907 |  erot = 131.648388506085 | edyn = 270.919466301992 | ebond = 34.1276180229898 | eexcv = 0 | estk = -839.59652215572 | ehbond = -196.014246601575 | exstk = -114.109746373316 | ecoaxstk = 0 | edh = 34.6811362983356 | epot = -1080.91176080929 | etot = -809.992294507294
-45000  ekin = 140.151456135511 |  erot = 119.787243075314 | edyn = 259.938699210826 | ebond = 48.1851379449015 | eexcv = 0 | estk = -841.274270744145 | ehbond = -194.532330640732 | exstk = -118.997341087245 | ecoaxstk = 0 | edh = 34.8330090646808 | epot = -1071.78579546254 | etot = -811.847096251713
-45100  ekin = 143.03539091061 |  erot = 115.038527937584 | edyn = 258.073918848194 | ebond = 46.6703039147567 | eexcv = 0 | estk = -830.529074428369 | ehbond = -207.324153708494 | exstk = -115.11926184316 | ecoaxstk = 0 | edh = 34.7027831066665 | epot = -1071.5994029586 | etot = -813.525484110406
-45200  ekin = 126.237474192639 |  erot = 139.67421962696 | edyn = 265.911693819599 | ebond = 38.4531029192763 | eexcv = 0 | estk = -828.610597989204 | ehbond = -190.966954106676 | exstk = -133.424675234911 | ecoaxstk = 0 | edh = 33.1667589339164 | epot = -1081.3823654776 | etot = -815.470671657999
-45300  ekin = 139.050713475981 |  erot = 124.595243865203 | edyn = 263.645957341184 | ebond = 41.4857300133236 | eexcv = 0.563724903310334 | estk = -829.325427984138 | ehbond = -204.073524718199 | exstk = -130.045406241998 | ecoaxstk = 0 | edh = 32.9357072615877 | epot = -1088.45919676611 | etot = -824.813239424929
-45400  ekin = 130.31232979773 |  erot = 121.208006620061 | edyn = 251.520336417791 | ebond = 48.2112838855334 | eexcv = 0 | estk = -841.911557763793 | ehbond = -203.633673668531 | exstk = -117.323893087089 | ecoaxstk = 0 | edh = 33.0087972510758 | epot = -1081.6490433828 | etot = -830.128706965013
-45500  ekin = 127.643082433701 |  erot = 127.208171180582 | edyn = 254.851253614283 | ebond = 41.3577769828915 | eexcv = 0 | estk = -808.126754339121 | ehbond = -190.548017736579 | exstk = -124.795656643948 | ecoaxstk = 0 | edh = 32.3076406197946 | epot = -1049.80501111696 | etot = -794.953757502679
-45600  ekin = 129.785831083576 |  erot = 141.817568502328 | edyn = 271.603399585904 | ebond = 33.8397141360446 | eexcv = 0.0172518908483051 | estk = -806.127463895547 | ehbond = -197.785058420554 | exstk = -126.502261642175 | ecoaxstk = 0 | edh = 32.2224286502582 | epot = -1064.33538928112 | etot = -792.731989695221
-45700  ekin = 119.747903494363 |  erot = 140.270615546372 | edyn = 260.018519040736 | ebond = 39.7299170548981 | eexcv = 0 | estk = -798.031776364447 | ehbond = -193.894597573687 | exstk = -116.105473806411 | ecoaxstk = 0 | edh = 32.1315722122953 | epot = -1036.17035847735 | etot = -776.151839436616
-45800  ekin = 135.396309809733 |  erot = 135.155613924189 | edyn = 270.551923733921 | ebond = 47.3817110110438 | eexcv = 0.000495352883487376 | estk = -837.445140614376 | ehbond = -196.148347364027 | exstk = -119.47516137732 | ecoaxstk = 0 | edh = 33.07465253631 | epot = -1072.61179045549 | etot = -802.059866721565
-45900  ekin = 130.440328165798 |  erot = 123.170377843543 | edyn = 253.610706009341 | ebond = 39.4126523095132 | eexcv = 0 | estk = -822.213978069029 | ehbond = -195.264912921526 | exstk = -111.946928247703 | ecoaxstk = 0 | edh = 33.1165551501393 | epot = -1056.8966117786 | etot = -803.285905769264
-46000  ekin = 126.840442100774 |  erot = 127.095866544507 | edyn = 253.936308645281 | ebond = 43.1628189354099 | eexcv = 0.0918112183580989 | estk = -813.891185591599 | ehbond = -189.807617811394 | exstk = -117.363619897306 | ecoaxstk = 0 | edh = 33.2553672602627 | epot = -1044.55242588627 | etot = -790.616117240988
-46100  ekin = 126.380947495088 |  erot = 129.540588809011 | edyn = 255.921536304099 | ebond = 50.2129767508986 | eexcv = 0 | estk = -810.864918396282 | ehbond = -196.803303960518 | exstk = -119.839625072141 | ecoaxstk = 0 | edh = 33.2371399690687 | epot = -1044.05773070897 | etot = -788.136194404874
-46200  ekin = 130.420020456686 |  erot = 113.022430303417 | edyn = 243.442450760103 | ebond = 45.6604799601564 | eexcv = 0 | estk = -820.559746142018 | ehbond = -194.943188622431 | exstk = -124.889177631879 | ecoaxstk = 0 | edh = 33.477538520785 | epot = -1061.25409391539 | etot = -817.811643155283
-46300  ekin = 123.135845785522 |  erot = 145.282768134375 | edyn = 268.418613919897 | ebond = 47.2632382454995 | eexcv = 0 | estk = -834.720226415676 | ehbond = -195.516554730856 | exstk = -126.838390929028 | ecoaxstk = 0 | edh = 33.3226895557033 | epot = -1076.48924427436 | etot = -808.07063035446
-46400  ekin = 119.534775384436 |  erot = 145.950534410296 | edyn = 265.485309794732 | ebond = 34.7543586379504 | eexcv = 0 | estk = -830.007237214424 | ehbond = -194.685348328428 | exstk = -115.806073108951 | ecoaxstk = 0 | edh = 33.329419676541 | epot = -1072.41488033731 | etot = -806.92957054258
-46500  ekin = 140.644007800054 |  erot = 111.354340681892 | edyn = 251.998348481946 | ebond = 43.393829471233 | eexcv = 0 | estk = -838.133410374101 | ehbond = -187.185047574026 | exstk = -119.769896095176 | ecoaxstk = 0 | edh = 33.4351282329857 | epot = -1068.25939633908 | etot = -816.261047857138
-46600  ekin = 136.51135648067 |  erot = 129.720008864492 | edyn = 266.231365345162 | ebond = 39.7475759681348 | eexcv = 0.707851546014488 | estk = -821.444650021448 | ehbond = -189.169400263252 | exstk = -124.834264535178 | ecoaxstk = 0 | edh = 32.1521273697303 | epot = -1062.840759936 | etot = -796.609394590836
-46700  ekin = 133.336759387205 |  erot = 125.276311692623 | edyn = 258.613071079828 | ebond = 42.0535057476828 | eexcv = 0 | estk = -813.143170150589 | ehbond = -193.187566533284 | exstk = -121.273287822882 | ecoaxstk = 0 | edh = 31.6338862003077 | epot = -1053.91663255876 | etot = -795.303561478936
-46800  ekin = 140.894068478418 |  erot = 132.39442418581 | edyn = 273.288492664228 | ebond = 45.2309762970103 | eexcv = 0 | estk = -807.515878729776 | ehbond = -202.314136893178 | exstk = -120.478972505752 | ecoaxstk = 0 | edh = 31.4138863834633 | epot = -1053.66412544823 | etot = -780.375632784005
-46900  ekin = 142.470248492542 |  erot = 139.152531115602 | edyn = 281.622779608144 | ebond = 37.420143389866 | eexcv = 0 | estk = -811.408232033891 | ehbond = -205.379730856173 | exstk = -127.901298454758 | ecoaxstk = 0 | edh = 32.2330102529348 | epot = -1075.03610770202 | etot = -793.413328093878
-47000  ekin = 147.8986021093 |  erot = 121.97317945522 | edyn = 269.87178156452 | ebond = 39.7581602115075 | eexcv = 1.31297996353431 | estk = -819.520815991429 | ehbond = -200.687903081376 | exstk = -123.992436163318 | ecoaxstk = 0 | edh = 33.0508965011194 | epot = -1070.07911855996 | etot = -800.207336995442
-47100  ekin = 126.696213546577 |  erot = 131.274006534687 | edyn = 257.970220081264 | ebond = 39.5568204939345 | eexcv = 0 | estk = -812.836796050611 | ehbond = -201.160822746026 | exstk = -116.478121186194 | ecoaxstk = 0 | edh = 33.6463839565232 | epot = -1057.27253553237 | etot = -799.30231545111
-47200  ekin = 121.944432471622 |  erot = 136.790800831742 | edyn = 258.735233303364 | ebond = 36.313810894075 | eexcv = 0 | estk = -808.613268597044 | ehbond = -203.172195424508 | exstk = -117.25167308953 | ecoaxstk = 0 | edh = 33.7740788711743 | epot = -1058.94924734583 | etot = -800.214014042469
-47300  ekin = 127.182252125741 |  erot = 125.771542503138 | edyn = 252.953794628879 | ebond = 38.8810688341663 | eexcv = 0 | estk = -823.19288050961 | ehbond = -207.358415778119 | exstk = -110.608140322273 | ecoaxstk = 0 | edh = 34.2514419434539 | epot = -1068.02692583238 | etot = -815.073131203503
-47400  ekin = 135.202379454893 |  erot = 116.837220609814 | edyn = 252.039600064707 | ebond = 40.8699752392063 | eexcv = 0 | estk = -824.527852318616 | ehbond = -209.385983361174 | exstk = -115.164284220404 | ecoaxstk = 0 | edh = 33.6401087502795 | epot = -1074.56803591071 | etot = -822.528435846001
-47500  ekin = 124.732009689408 |  erot = 120.68043459874 | edyn = 245.412444288148 | ebond = 34.8165404694004 | eexcv = 0 | estk = -819.824111371355 | ehbond = -196.018072054027 | exstk = -109.676248673028 | ecoaxstk = 0 | edh = 34.2154426180886 | epot = -1056.48644901092 | etot = -811.074004722772
-47600  ekin = 134.620208441345 |  erot = 134.113013953544 | edyn = 268.733222394888 | ebond = 35.2163529631533 | eexcv = 0 | estk = -812.201707942931 | ehbond = -185.769097924112 | exstk = -117.478401915983 | ecoaxstk = 0 | edh = 33.9856631974726 | epot = -1046.2471916224 | etot = -777.513969227512
-47700  ekin = 145.254168817463 |  erot = 141.291866145348 | edyn = 286.546034962811 | ebond = 40.4022217009691 | eexcv = 0 | estk = -823.732060642354 | ehbond = -190.671178034107 | exstk = -119.99711198845 | ecoaxstk = 0 | edh = 33.5100704199899 | epot = -1060.48805854395 | etot = -773.942023581141
-47800  ekin = 135.985073655382 |  erot = 157.738987667693 | edyn = 293.724061323075 | ebond = 41.6193367952049 | eexcv = 0 | estk = -830.023850474652 | ehbond = -189.502445580611 | exstk = -111.150248584092 | ecoaxstk = 0 | edh = 33.323109217781 | epot = -1055.73409862637 | etot = -762.010037303294
-47900  ekin = 129.915734787948 |  erot = 139.185102614152 | edyn = 269.1008374021 | ebond = 47.0656273529207 | eexcv = 0 | estk = -823.461568025367 | ehbond = -197.042579123114 | exstk = -111.956540207768 | ecoaxstk = 0 | edh = 33.1886020277448 | epot = -1052.20645797558 | etot = -783.105620573483
-48000  ekin = 124.469224005691 |  erot = 127.731145391807 | edyn = 252.200369397498 | ebond = 50.4348299446663 | eexcv = 0 | estk = -810.372213598208 | ehbond = -186.569918531402 | exstk = -113.875065919483 | ecoaxstk = 0 | edh = 33.5446474509668 | epot = -1026.83772065346 | etot = -774.637351255962
-48100  ekin = 131.759929812634 |  erot = 134.293352692894 | edyn = 266.053282505528 | ebond = 47.8665728479907 | eexcv = 0 | estk = -815.216041289885 | ehbond = -194.044583232227 | exstk = -115.289960222694 | ecoaxstk = 0 | edh = 33.7062254629219 | epot = -1042.97778643389 | etot = -776.924503928365
-48200  ekin = 128.489472049142 |  erot = 132.402351539328 | edyn = 260.891823588469 | ebond = 42.5611085640383 | eexcv = 0 | estk = -827.99714151956 | ehbond = -186.081381996514 | exstk = -109.097254719395 | ecoaxstk = 0 | edh = 33.7644482950544 | epot = -1046.85022137638 | etot = -785.958397787906
-48300  ekin = 130.91489334284 |  erot = 127.302102057679 | edyn = 258.216995400519 | ebond = 41.2961543431948 | eexcv = 0 | estk = -825.687818086371 | ehbond = -206.557101590922 | exstk = -113.739896608454 | ecoaxstk = 0 | edh = 33.5935255644629 | epot = -1071.09513637809 | etot = -812.878140977571
-48400  ekin = 132.242263066545 |  erot = 141.740673019676 | edyn = 273.982936086221 | ebond = 44.3784589359792 | eexcv = 0 | estk = -839.666327410421 | ehbond = -190.823309778698 | exstk = -121.126420400308 | ecoaxstk = 0 | edh = 33.3637271854738 | epot = -1073.87387146797 | etot = -799.890935381754
-48500  ekin = 136.099894352529 |  erot = 132.742271338227 | edyn = 268.842165690756 | ebond = 41.3412474135274 | eexcv = 0 | estk = -836.460231186622 | ehbond = -196.217103267646 | exstk = -110.282225809938 | ecoaxstk = 0 | edh = 33.4361981657312 | epot = -1068.18211468495 | etot = -799.339948994193
-48600  ekin = 146.939866089547 |  erot = 137.266734887228 | edyn = 284.206600976776 | ebond = 44.2609574694667 | eexcv = 0 | estk = -823.685423026812 | ehbond = -213.062023655055 | exstk = -119.839800086883 | ecoaxstk = 0 | edh = 33.6353123069043 | epot = -1078.69097699238 | etot = -794.484376015604
-48700  ekin = 153.123347235964 |  erot = 134.135254465806 | edyn = 287.25860170177 | ebond = 39.0324251699643 | eexcv = 0 | estk = -815.74405316312 | ehbond = -198.868314794559 | exstk = -118.638673571094 | ecoaxstk = 0 | edh = 33.1894438326979 | epot = -1061.02917252611 | etot = -773.770570824341
-48800  ekin = 135.514079660664 |  erot = 128.369942615917 | edyn = 263.884022276581 | ebond = 46.4771317859989 | eexcv = 0 | estk = -808.421948923924 | ehbond = -193.053500939003 | exstk = -118.092506960842 | ecoaxstk = 0 | edh = 32.781650544521 | epot = -1040.30917449325 | etot = -776.425152216668
-48900  ekin = 138.289114312428 |  erot = 142.241000616514 | edyn = 280.530114928942 | ebond = 36.7103086156479 | eexcv = 0 | estk = -811.78494294968 | ehbond = -185.687672880595 | exstk = -121.362840589385 | ecoaxstk = 0 | edh = 33.7443630216561 | epot = -1048.38078478236 | etot = -767.850669853414
-49000  ekin = 139.024346539012 |  erot = 129.126418436485 | edyn = 268.150764975497 | ebond = 34.7192849326579 | eexcv = 0 | estk = -811.310019247088 | ehbond = -186.625219209728 | exstk = -117.618361567575 | ecoaxstk = 0 | edh = 34.5112408940468 | epot = -1046.32307419769 | etot = -778.172309222189
-49100  ekin = 116.95508308629 |  erot = 137.244155943397 | edyn = 254.199239029687 | ebond = 38.0350962628501 | eexcv = 0 | estk = -822.79969915775 | ehbond = -191.732054188958 | exstk = -111.756695864565 | ecoaxstk = 0 | edh = 35.0770465698875 | epot = -1053.17630637854 | etot = -798.977067348848
-49200  ekin = 115.260345606176 |  erot = 133.89221820879 | edyn = 249.152563814966 | ebond = 40.1917200281621 | eexcv = 0 | estk = -817.777683172421 | ehbond = -199.55492451748 | exstk = -119.107351334843 | ecoaxstk = 0 | edh = 34.9262634109238 | epot = -1061.32197558566 | etot = -812.169411770692
-49300  ekin = 126.535853017038 |  erot = 117.488516502708 | edyn = 244.024369519746 | ebond = 35.7717935096892 | eexcv = 0 | estk = -807.609593810479 | ehbond = -198.448493808177 | exstk = -120.935479905561 | ecoaxstk = 0 | edh = 35.2895764968919 | epot = -1055.93219751764 | etot = -811.907827997891
-49400  ekin = 110.451873680228 |  erot = 134.987295074912 | edyn = 245.43916875514 | ebond = 45.255019456449 | eexcv = 0 | estk = -819.789936117313 | ehbond = -190.507415819684 | exstk = -128.121744826948 | ecoaxstk = 0 | edh = 35.4949368559664 | epot = -1057.66914045153 | etot = -812.22997169639
-49500  ekin = 119.967546002125 |  erot = 132.573080217556 | edyn = 252.540626219681 | ebond = 39.0218486028385 | eexcv = 0 | estk = -821.252313425607 | ehbond = -213.072618047917 | exstk = -121.164697180382 | ecoaxstk = 0 | edh = 34.8781094420346 | epot = -1081.58967060903 | etot = -829.049044389352
-49600  ekin = 127.767341697506 |  erot = 126.497458618284 | edyn = 254.26480031579 | ebond = 40.0769300272146 | eexcv = 0.157759828205661 | estk = -827.363836549218 | ehbond = -195.107240924935 | exstk = -119.503863253169 | ecoaxstk = 0 | edh = 35.1573344734027 | epot = -1066.5829163985 | etot = -812.318116082709
-49700  ekin = 131.856630669542 |  erot = 129.955653448384 | edyn = 261.812284117926 | ebond = 38.3937683973515 | eexcv = 0.246466925370534 | estk = -829.27795593222 | ehbond = -192.319574671163 | exstk = -116.68337513339 | ecoaxstk = 0 | edh = 34.8050122884071 | epot = -1064.83565812564 | etot = -803.023374007718
-49800  ekin = 115.082007304586 |  erot = 141.163660530214 | edyn = 256.2456678348 | ebond = 38.7042452108183 | eexcv = 1.54078929313031 | estk = -827.643209339228 | ehbond = -187.918044867887 | exstk = -121.092675954745 | ecoaxstk = 0 | edh = 33.8122922523824 | epot = -1062.59660340553 | etot = -806.350935570729
-49900  ekin = 144.006094702249 |  erot = 120.016686023722 | edyn = 264.022780725971 | ebond = 39.8194989306498 | eexcv = 0 | estk = -835.138225706494 | ehbond = -194.806622351903 | exstk = -114.404123187165 | ecoaxstk = 0 | edh = 33.512435267271 | epot = -1071.01703704764 | etot = -806.99425632167
-50000  ekin = 135.223682535126 |  erot = 134.233218284222 | edyn = 269.456900819347 | ebond = 42.8201419215379 | eexcv = 0 | estk = -810.369307540057 | ehbond = -198.664634915867 | exstk = -127.168511561309 | ecoaxstk = 0 | edh = 33.6209244175425 | epot = -1059.76138767815 | etot = -790.304486858805
-     50000   308.6037      -1102.5815      42.820142     -924.53771      0.0066749763   6.1629505e+08
-Loop time of 4.99328 on 4 procs for 50000 steps with 148 atoms
-
-Performance: 7377.818 ns/day, 0.003 hours/ns, 10013.463 timesteps/s, 1.482 Matom-step/s
-97.7% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 2.0565     | 2.8809     | 4.1149     |  45.1 | 57.69
-Bond    | 0.042494   | 0.050941   | 0.059428   |   3.7 |  1.02
-Neigh   | 0.0017341  | 0.0017561  | 0.0017661  |   0.0 |  0.04
-Comm    | 0.19432    | 1.4566     | 2.2896     |  64.6 | 29.17
-Output  | 8.837e-06  | 9.3905e-06 | 9.588e-06  |   0.0 |  0.00
-Modify  | 0.42673    | 0.48712    | 0.55095    |   8.6 |  9.76
-Other   |            | 0.116      |            |       |  2.32
-
-Nlocal:             37 ave          48 max          26 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-Nghost:          109.5 ave         121 max          98 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-Neighs:         1217.5 ave        2068 max         776 min
-Histogram: 2 0 0 1 0 0 0 0 0 1
-
-Total # of neighbors = 4870
-Ave neighs/atom = 32.905405
-Ave special neighs/atom = 6
-Neighbor list builds = 57
-Dangerous builds = 0
-
-#write_data last_config.${number}.* nocoeff
-#write_restart last_config.${number}.*
-Total wall time: 0:00:05
diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA3/unique_bp/log.30Mar2026.dsring2.g++.8 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA3/unique_bp/log.30Mar2026.dsring2.g++.8
new file mode 100644
index 00000000000..f786028d5d9
--- /dev/null
+++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA3/unique_bp/log.30Mar2026.dsring2.g++.8
@@ -0,0 +1,5218 @@
+LAMMPS (30 Mar 2026 - Development - patch_30Mar2026-559-g96fcefc09d-modified)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread.
+  using 1 OpenMP thread(s) per MPI task
+variable number	equal 6
+variable ofreq	equal 1000
+variable efreq	equal 100
+variable T      equal 300.0
+variable rhos   equal 0.2
+variable nsteps equal 500000
+
+units real
+
+dimension 3
+
+newton on
+
+boundary  p p p
+
+atom_style hybrid bond ellipsoid oxdna
+WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132)
+atom_modify sort 0 8.518
+
+# Pair interactions require lists of neighbours to be calculated
+neighbor 17.036 bin
+neigh_modify every 1 delay 0 check yes
+
+fix Basepairs all property/atom i_idc ghost yes
+read_data data.dsring2 fix Basepairs NULL Basepairs
+Reading data file ...
+  orthogonal box = (0 0 0) to (851 851 851)
+  2 by 2 by 2 MPI processor grid
+  reading atoms ...
+  148 atoms
+  reading velocities ...
+  148 velocities
+  scanning bonds ...
+  1 = max bonds/atom
+  148 ellipsoids
+  orthogonal box = (0 0 0) to (851 851 851)
+  2 by 2 by 2 MPI processor grid
+  reading bonds ...
+  148 bonds
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     2 = max # of 1-2 neighbors
+     2 = max # of 1-3 neighbors
+     4 = max # of 1-4 neighbors
+     6 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.004 seconds
+
+set atom * mass 315.75
+Setting atom values ...
+  148 settings made for mass
+
+group all type 1 4
+148 atoms in group all
+
+# oxDNA3 bond interactions - FENE backbone
+bond_style hybrid oxdna3/fene
+bond_coeff * oxdna3/fene oxdna3_real.cgdna
+Reading oxdna3 potential (fene) file oxdna3_real.cgdna with DATE: 2026-03-26
+special_bonds lj 0 1 1
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        1        1       
+  special bond factors coul:  0        0        0       
+     2 = max # of 1-2 neighbors
+     2 = max # of 1-3 neighbors
+     4 = max # of 1-4 neighbors
+     6 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+
+# oxDNA3 pair interactions
+pair_style hybrid/overlay oxdna3/excv oxdna3/stk oxdna3/hbond oxdna3/xstk oxdna3/coaxstk oxdna3/dh
+pair_coeff * * oxdna3/excv     oxdna3_real.cgdna
+Reading oxdna3 potential (excv) file oxdna3_real.cgdna with DATE: 2026-03-26
+pair_coeff * * oxdna3/stk      ${T} oxdna3_real.cgdna
+pair_coeff * * oxdna3/stk      300 oxdna3_real.cgdna
+Reading oxdna3 potential (stk) file oxdna3_real.cgdna with DATE: 2026-03-26
+pair_coeff * * oxdna3/hbond    oxdna3_real.cgdna
+Reading oxdna3 potential (hbond) file oxdna3_real.cgdna with DATE: 2026-03-26
+pair_coeff 1 4 oxdna3/hbond    oxdna3_real.cgdna
+Reading oxdna3 potential (hbond) file oxdna3_real.cgdna with DATE: 2026-03-26
+pair_coeff 2 3 oxdna3/hbond    oxdna3_real.cgdna
+Reading oxdna3 potential (hbond) file oxdna3_real.cgdna with DATE: 2026-03-26
+pair_coeff * * oxdna3/xstk     oxdna3_real.cgdna
+Reading oxdna3 potential (xstk) file oxdna3_real.cgdna with DATE: 2026-03-26
+pair_coeff * * oxdna3/coaxstk  oxdna3_real.cgdna
+Reading oxdna potential (coaxstk) file oxdna3_real.cgdna with DATE: 2026-03-26
+pair_coeff * * oxdna3/dh       ${T} ${rhos} oxdna2_real.cgdna
+pair_coeff * * oxdna3/dh       300 ${rhos} oxdna2_real.cgdna
+pair_coeff * * oxdna3/dh       300 0.2 oxdna2_real.cgdna
+Reading oxdna potential (dh) file oxdna2_real.cgdna with DATE: 2026-03-04
+
+# NVE ensemble
+fix 1 all nve/asphere
+fix 2 all langevin ${T} ${T} 4263.83 457145 angmom 10
+fix 2 all langevin 300 ${T} 4263.83 457145 angmom 10
+fix 2 all langevin 300 300 4263.83 457145 angmom 10
+
+timestep 8.527660860351011
+
+#comm_style tiled
+fix 3 all balance 1000 1.03 shift xyz 10 1.03
+comm_modify cutoff 32.4
+
+compute quat all property/atom quatw quati quatj quatk
+
+compute erot all erotate/asphere
+compute ekin all ke
+compute epot all pe
+
+compute ebond all bond
+compute eexcv all pair oxdna3/excv
+compute estk  all pair oxdna3/stk
+compute ehbond all pair oxdna3/hbond
+compute exstk all pair oxdna3/xstk
+compute ecoaxstk all pair oxdna3/coaxstk
+compute edh all pair oxdna3/dh
+
+variable erot equal c_erot
+variable ekin equal c_ekin
+variable edyn equal c_erot+c_ekin
+variable epot equal c_epot
+variable etot equal c_erot+c_ekin+c_epot
+
+variable ebond equal c_ebond[1]
+variable eexcv equal c_eexcv
+variable estk equal c_estk
+variable ehbond equal c_ehbond
+variable exstk equal c_exstk
+variable ecoaxstk equal c_ecoaxstk
+variable edh equal c_edh
+
+fix 5 all print ${efreq} "$(step)  ekin = ${ekin} |  erot = ${erot} | edyn = ${edyn} | ebond = ${ebond} | eexcv = ${eexcv} | estk = ${estk} | ehbond = ${ehbond} | exstk = ${exstk} | ecoaxstk = ${ecoaxstk} | edh = ${edh} | epot = ${epot} | etot = ${etot}" screen yes
+fix 5 all print 100 "$(step)  ekin = ${ekin} |  erot = ${erot} | edyn = ${edyn} | ebond = ${ebond} | eexcv = ${eexcv} | estk = ${estk} | ehbond = ${ehbond} | exstk = ${exstk} | ecoaxstk = ${ecoaxstk} | edh = ${edh} | epot = ${epot} | etot = ${etot}" screen yes
+
+dump out all custom ${ofreq} out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz
+dump out all custom 1000 out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz
+dump out all custom 1000 out.6.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz
+dump_modify out sort id
+dump_modify out format line "%d %d %d  %22.15le %22.15le %22.15le  %d %d %d  %22.15le %22.15le %22.15le  %22.15le %22.15le %22.15le %22.15le  %22.15le %22.15le %22.15le"
+
+run ${nsteps}
+run 500000
+Parsing unique base pairing
+Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 48.032697
+  ghost atom cutoff = 48.032697
+  binsize = 24.016348, bins = 36 36 36
+  5 neighbor lists, perpetual/occasional/extra = 5 0 0
+  (1) pair oxdna3/excv, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d
+      bin: standard
+  (2) pair oxdna3/hbond, perpetual, copy from (1)
+      attributes: half, newton on
+      pair build: copy
+      stencil: none
+      bin: none
+  (3) pair oxdna3/xstk, perpetual, copy from (1)
+      attributes: half, newton on
+      pair build: copy
+      stencil: none
+      bin: none
+  (4) pair oxdna3/coaxstk, perpetual, copy from (1)
+      attributes: half, newton on
+      pair build: copy
+      stencil: none
+      bin: none
+  (5) pair oxdna3/dh, perpetual, copy from (1)
+      attributes: half, newton on
+      pair build: copy
+      stencil: none
+      bin: none
+WARNING: Communication cutoff adjusted to 48.03269686950012 (src/comm.cpp:703)
+0  ekin = 117.710013213207 |  erot = 127.571676566791 | edyn = 245.281689779998 | ebond = 97.0655034280061 | eexcv = 0 | estk = -844.778703807488 | ehbond = 0 | exstk = -112.289495929798 | ecoaxstk = 0 | edh = 29.4035903453316 | epot = -830.599105963949 | etot = -585.317416183951
+Per MPI rank memory allocation (min/avg/max) = 8.987 | 9.019 | 9.087 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press          Volume    
+         0   268.63449     -927.66461      97.065503     -712.88909      0.011430646    6.1629505e+08
+100  ekin = 143.633893877871 |  erot = 140.340660147247 | edyn = 283.974554025119 | ebond = 50.773715952401 | eexcv = 0 | estk = -807.046032295655 | ehbond = -1.31226078759228 | exstk = -131.643426145757 | ecoaxstk = 0 | edh = 29.7088836165148 | epot = -859.519119660088 | etot = -575.54456563497
+200  ekin = 144.366869017677 |  erot = 130.106759675079 | edyn = 274.473628692756 | ebond = 43.0102959853046 | eexcv = 0.376789865350341 | estk = -821.582803119887 | ehbond = -4.92394742247512 | exstk = -114.275732817645 | ecoaxstk = 0 | edh = 31.1252267609228 | epot = -866.27017074843 | etot = -591.796542055674
+300  ekin = 145.373203773419 |  erot = 119.38220463773 | edyn = 264.755408411149 | ebond = 45.4856320087695 | eexcv = 2.56201519628415 | estk = -835.136515670122 | ehbond = -4.59419717312299 | exstk = -107.029233396177 | ecoaxstk = 0 | edh = 31.7599764089309 | epot = -866.952322625437 | etot = -602.196914214288
+400  ekin = 143.103546816442 |  erot = 149.033438495674 | edyn = 292.136985312116 | ebond = 33.6489613076228 | eexcv = 0 | estk = -849.025628992223 | ehbond = -6.78545111146088 | exstk = -107.564604083772 | ecoaxstk = 0 | edh = 32.4555846697777 | epot = -897.271138210055 | etot = -605.134152897939
+500  ekin = 139.710954347039 |  erot = 118.395231394714 | edyn = 258.106185741753 | ebond = 37.5605536152946 | eexcv = 0 | estk = -836.848076740987 | ehbond = -8.35038505636333 | exstk = -107.105869292297 | ecoaxstk = 0 | edh = 32.6308484210758 | epot = -882.112929053277 | etot = -624.006743311523
+600  ekin = 157.217188782917 |  erot = 129.361850439271 | edyn = 286.579039222188 | ebond = 37.3454422206112 | eexcv = 0 | estk = -844.067557404656 | ehbond = -18.5645096114385 | exstk = -103.979570681188 | ecoaxstk = 0 | edh = 32.5074703201351 | epot = -896.758725156536 | etot = -610.179685934348
+700  ekin = 127.744350085136 |  erot = 135.103146796136 | edyn = 262.847496881272 | ebond = 42.7731919532023 | eexcv = 0.218981500882684 | estk = -848.115549915519 | ehbond = -18.1157374901056 | exstk = -106.449206899249 | ecoaxstk = 0 | edh = 32.821790763771 | epot = -896.866530087017 | etot = -634.019033205745
+800  ekin = 140.638318086273 |  erot = 155.13856701432 | edyn = 295.776885100593 | ebond = 39.0400491627791 | eexcv = 0 | estk = -846.093785164414 | ehbond = -25.3132909628872 | exstk = -100.737558244541 | ecoaxstk = 0 | edh = 33.7838956748843 | epot = -899.320689534179 | etot = -603.543804433586
+900  ekin = 159.189277493972 |  erot = 137.521074319799 | edyn = 296.710351813772 | ebond = 48.6944896298294 | eexcv = 0 | estk = -840.805901419415 | ehbond = -37.9015768939006 | exstk = -86.6280817359031 | ecoaxstk = 0 | edh = 33.3814129306771 | epot = -883.259657488713 | etot = -586.549305674941
+1000  ekin = 137.610283844976 |  erot = 135.350887993309 | edyn = 272.961171838285 | ebond = 48.253237453719 | eexcv = 0.0604876181338552 | estk = -832.545205533983 | ehbond = -39.7705836191161 | exstk = -108.056983724888 | ecoaxstk = 0 | edh = 32.5715968152849 | epot = -899.487450990849 | etot = -626.526279152564
+1100  ekin = 146.483398049669 |  erot = 128.209524499654 | edyn = 274.692922549323 | ebond = 45.4019232054748 | eexcv = 0.0435694921580595 | estk = -834.704492328319 | ehbond = -42.4558202311341 | exstk = -100.009044432967 | ecoaxstk = 0 | edh = 31.9162013524505 | epot = -899.807662942337 | etot = -625.114740393013
+1200  ekin = 140.779051476913 |  erot = 128.021820022486 | edyn = 268.800871499399 | ebond = 50.1912428214732 | eexcv = 0 | estk = -825.059138756091 | ehbond = -57.703613626152 | exstk = -105.616129552744 | ecoaxstk = 0 | edh = 31.2845619676906 | epot = -906.903077145824 | etot = -638.102205646425
+1300  ekin = 132.919584213374 |  erot = 139.083373442121 | edyn = 272.002957655495 | ebond = 51.2292428745023 | eexcv = 0 | estk = -847.766662883166 | ehbond = -66.7277960974745 | exstk = -112.506912686738 | ecoaxstk = 0 | edh = 32.1063117531607 | epot = -943.665817039716 | etot = -671.662859384221
+1400  ekin = 131.852715560093 |  erot = 150.958891564954 | edyn = 282.811607125047 | ebond = 35.7726414175186 | eexcv = 0.174556327442251 | estk = -868.485229477748 | ehbond = -63.0183215969185 | exstk = -117.064774557674 | ecoaxstk = 0 | edh = 32.6429041163084 | epot = -979.978223771071 | etot = -697.166616646024
+1500  ekin = 123.792812111155 |  erot = 137.897235830113 | edyn = 261.690047941268 | ebond = 43.633057495512 | eexcv = 0 | estk = -873.639201266237 | ehbond = -69.019912359709 | exstk = -118.033732971096 | ecoaxstk = 0 | edh = 32.8902150392595 | epot = -984.169574062271 | etot = -722.479526121003
+1600  ekin = 141.794439959951 |  erot = 127.871597974699 | edyn = 269.66603793465 | ebond = 44.657354035234 | eexcv = 0 | estk = -864.934190492938 | ehbond = -72.4080637303661 | exstk = -122.164944024598 | ecoaxstk = 0 | edh = 33.0380235476251 | epot = -981.811820665043 | etot = -712.145782730394
+1700  ekin = 120.007266852403 |  erot = 139.425697555302 | edyn = 259.432964407705 | ebond = 45.2673399238113 | eexcv = 0 | estk = -869.705676841085 | ehbond = -78.1250723070648 | exstk = -119.321995368138 | ecoaxstk = 0 | edh = 33.6284746564086 | epot = -988.256929936068 | etot = -728.823965528363
+1800  ekin = 130.135057560956 |  erot = 133.659348005922 | edyn = 263.794405566878 | ebond = 39.2313290855158 | eexcv = 0 | estk = -860.608732073627 | ehbond = -67.0758073708836 | exstk = -123.312272802099 | ecoaxstk = 0 | edh = 33.8244194502927 | epot = -977.941063710801 | etot = -714.146658143923
+1900  ekin = 134.203976479364 |  erot = 127.254611146964 | edyn = 261.458587626328 | ebond = 41.5108500498904 | eexcv = 0 | estk = -860.443093330975 | ehbond = -67.7811298948667 | exstk = -129.153913472673 | ecoaxstk = 0 | edh = 34.0475458521615 | epot = -981.819740796462 | etot = -720.361153170134
+2000  ekin = 132.810747797407 |  erot = 120.687161365891 | edyn = 253.497909163298 | ebond = 42.3057187050663 | eexcv = 0 | estk = -843.326449396613 | ehbond = -72.1902315972242 | exstk = -122.92592289142 | ecoaxstk = 0 | edh = 34.7094263032193 | epot = -961.427458876972 | etot = -707.929549713674
+2100  ekin = 140.264330198666 |  erot = 145.099726801041 | edyn = 285.364056999707 | ebond = 38.8250243717591 | eexcv = 0 | estk = -878.912473586106 | ehbond = -71.9743559432153 | exstk = -120.902564507944 | ecoaxstk = 0 | edh = 35.7515020961145 | epot = -997.212867569392 | etot = -711.848810569685
+2200  ekin = 125.879287297273 |  erot = 116.212327273236 | edyn = 242.091614570509 | ebond = 51.3698574123522 | eexcv = 0 | estk = -858.740938008427 | ehbond = -72.0132567258168 | exstk = -119.18707920883 | ecoaxstk = 0 | edh = 36.0333500931549 | epot = -962.538066437566 | etot = -720.446451867057
+2300  ekin = 140.236942101838 |  erot = 148.08886629544 | edyn = 288.325808397278 | ebond = 43.9562603535793 | eexcv = 0 | estk = -855.472198647334 | ehbond = -75.0407604578849 | exstk = -121.815683997323 | ecoaxstk = 0 | edh = 35.4026153962943 | epot = -972.969767352668 | etot = -684.64395895539
+2400  ekin = 139.624676031555 |  erot = 147.72999656618 | edyn = 287.354672597735 | ebond = 47.1374346006639 | eexcv = 0.36984608946476 | estk = -851.942986910889 | ehbond = -66.7309284599448 | exstk = -123.099127285917 | ecoaxstk = 0 | edh = 34.0767304030778 | epot = -960.189031563545 | etot = -672.83435896581
+2500  ekin = 140.738810371325 |  erot = 132.602437884558 | edyn = 273.341248255883 | ebond = 39.1211915105475 | eexcv = 0.213550691428038 | estk = -854.445130604271 | ehbond = -78.3999853746187 | exstk = -120.144160534104 | ecoaxstk = 0 | edh = 34.4484641687412 | epot = -979.206070142277 | etot = -705.864821886394
+2600  ekin = 128.473713210424 |  erot = 127.964339496836 | edyn = 256.438052707259 | ebond = 37.6370389080901 | eexcv = 0 | estk = -835.455671406561 | ehbond = -66.0700771505221 | exstk = -121.919410612099 | ecoaxstk = 0 | edh = 34.650921153481 | epot = -951.157199107611 | etot = -694.719146400352
+2700  ekin = 146.432979557223 |  erot = 116.125915932388 | edyn = 262.558895489611 | ebond = 39.9436392821983 | eexcv = 0.869561120368266 | estk = -846.609141252226 | ehbond = -82.2901078006637 | exstk = -122.776637686268 | ecoaxstk = 0 | edh = 35.844600004673 | epot = -975.018086331918 | etot = -712.459190842306
+2800  ekin = 157.208925233551 |  erot = 154.20925726663 | edyn = 311.418182500182 | ebond = 41.5810409740122 | eexcv = 0.0394153198212666 | estk = -850.516471640531 | ehbond = -73.8804631413769 | exstk = -130.769087625534 | ecoaxstk = 0 | edh = 35.498607412188 | epot = -978.04695870142 | etot = -666.628776201239
+2900  ekin = 139.913247899385 |  erot = 138.798687722142 | edyn = 278.711935621527 | ebond = 42.8113853893146 | eexcv = 0.520801760964579 | estk = -830.330680067386 | ehbond = -76.6765320199764 | exstk = -120.322920824462 | ecoaxstk = 0 | edh = 35.051293449912 | epot = -948.946652311632 | etot = -670.234716690105
+3000  ekin = 151.06517072357 |  erot = 145.530369600123 | edyn = 296.595540323693 | ebond = 44.8456906542711 | eexcv = 0.578949281844324 | estk = -849.414653699203 | ehbond = -80.5793738619621 | exstk = -118.624367042057 | ecoaxstk = 0 | edh = 35.6896915075178 | epot = -967.504063159588 | etot = -670.908522835895
+3100  ekin = 145.291659863805 |  erot = 148.861466870641 | edyn = 294.153126734446 | ebond = 44.0805970582239 | eexcv = 0 | estk = -859.018947578403 | ehbond = -83.0013860904964 | exstk = -114.584196032891 | ecoaxstk = 0 | edh = 35.7844399445181 | epot = -976.739492699048 | etot = -682.586365964602
+3200  ekin = 139.648866846991 |  erot = 133.996831683742 | edyn = 273.645698530733 | ebond = 48.3239676562864 | eexcv = 0.00193512587360269 | estk = -853.020470057365 | ehbond = -91.8812257277994 | exstk = -113.678569370298 | ecoaxstk = 0 | edh = 35.6215776866145 | epot = -974.632784686688 | etot = -700.987086155955
+3300  ekin = 138.6826780321 |  erot = 125.424384603992 | edyn = 264.107062636092 | ebond = 44.82669359661 | eexcv = 0 | estk = -854.476662836257 | ehbond = -84.4787923836607 | exstk = -132.219987762508 | ecoaxstk = 0 | edh = 36.4006098284443 | epot = -989.948139557372 | etot = -725.84107692128
+3400  ekin = 149.944468228036 |  erot = 125.388934188373 | edyn = 275.333402416409 | ebond = 44.861459444425 | eexcv = 0.00938830867767244 | estk = -855.295365804771 | ehbond = -85.1656901333563 | exstk = -114.762085474441 | ecoaxstk = 0 | edh = 36.3537586055065 | epot = -973.998535053959 | etot = -698.66513263755
+3500  ekin = 144.780426544303 |  erot = 140.153504806187 | edyn = 284.93393135049 | ebond = 36.2830070549358 | eexcv = 0 | estk = -860.882834271591 | ehbond = -86.4468140261827 | exstk = -115.469180207047 | ecoaxstk = 0 | edh = 35.5856474703537 | epot = -990.930173979532 | etot = -705.996242629042
+3600  ekin = 108.730900107123 |  erot = 126.357017046205 | edyn = 235.087917153328 | ebond = 48.1254480268654 | eexcv = 0 | estk = -851.114403979448 | ehbond = -88.3985161962499 | exstk = -118.434306384099 | ecoaxstk = 0 | edh = 35.5079602496142 | epot = -974.313818283317 | etot = -739.225901129989
+3700  ekin = 120.402896773459 |  erot = 136.133462594254 | edyn = 256.536359367712 | ebond = 35.2271896350537 | eexcv = 0.505145031399951 | estk = -858.266222318413 | ehbond = -76.5870414760161 | exstk = -123.205728264044 | ecoaxstk = 0 | edh = 34.7786487261961 | epot = -987.548008665823 | etot = -731.011649298111
+3800  ekin = 121.430913771457 |  erot = 122.184728714793 | edyn = 243.61564248625 | ebond = 42.67211938948 | eexcv = 0 | estk = -871.599587649921 | ehbond = -92.9581755409401 | exstk = -120.986011369916 | ecoaxstk = 0 | edh = 34.7652982462621 | epot = -1008.10635692503 | etot = -764.490714438784
+3900  ekin = 131.702008351583 |  erot = 140.526298783761 | edyn = 272.228307135344 | ebond = 40.6372158238637 | eexcv = 0.0191130281804888 | estk = -860.110154545645 | ehbond = -86.9992538986168 | exstk = -116.977394975447 | ecoaxstk = 0 | edh = 34.8018535715284 | epot = -988.628620996137 | etot = -716.400313860793
+4000  ekin = 150.496716897681 |  erot = 128.948804642223 | edyn = 279.445521539904 | ebond = 44.7542022722109 | eexcv = 0 | estk = -855.432851735097 | ehbond = -97.5852170545772 | exstk = -118.9057019998 | ecoaxstk = 0 | edh = 35.2883438965185 | epot = -991.881224620744 | etot = -712.435703080841
+4100  ekin = 130.801099620618 |  erot = 129.956511175115 | edyn = 260.757610795733 | ebond = 36.6141606469108 | eexcv = 0 | estk = -846.87273837828 | ehbond = -98.263766509302 | exstk = -122.506839165287 | ecoaxstk = 0 | edh = 35.8625555657013 | epot = -995.166627840258 | etot = -734.409017044525
+4200  ekin = 119.116483924627 |  erot = 131.98721267832 | edyn = 251.103696602946 | ebond = 46.1482008375335 | eexcv = 0 | estk = -846.347886496624 | ehbond = -104.112753018901 | exstk = -119.857811271381 | ecoaxstk = 0 | edh = 36.2507180023203 | epot = -987.919531947052 | etot = -736.815835344106
+4300  ekin = 129.889890989575 |  erot = 136.070260687013 | edyn = 265.960151676588 | ebond = 41.6509667940801 | eexcv = 0 | estk = -865.77807245994 | ehbond = -102.079292770015 | exstk = -118.485175262933 | ecoaxstk = 0 | edh = 35.9340277330367 | epot = -1008.75754596577 | etot = -742.797394289183
+4400  ekin = 133.950145241846 |  erot = 116.020011353977 | edyn = 249.970156595824 | ebond = 51.6304871554983 | eexcv = 0 | estk = -858.261539418975 | ehbond = -98.939213741965 | exstk = -124.328081899806 | ecoaxstk = 0 | edh = 35.7929489892491 | epot = -994.105398915998 | etot = -744.135242320175
+4500  ekin = 150.078701199182 |  erot = 121.935747355249 | edyn = 272.014448554431 | ebond = 45.350589845527 | eexcv = 0 | estk = -852.31758351152 | ehbond = -107.993908817272 | exstk = -129.274303130376 | ecoaxstk = 0 | edh = 35.405144522529 | epot = -1008.83006109111 | etot = -736.815612536681
+4600  ekin = 130.717725022013 |  erot = 127.482395005462 | edyn = 258.200120027476 | ebond = 45.9831935995532 | eexcv = 0 | estk = -851.564873885537 | ehbond = -103.478476177972 | exstk = -131.059142201334 | ecoaxstk = 0 | edh = 34.7636476020873 | epot = -1005.3556510632 | etot = -747.155531035727
+4700  ekin = 126.071646534654 |  erot = 137.472886580892 | edyn = 263.544533115546 | ebond = 46.9343191897127 | eexcv = 0 | estk = -844.632415195468 | ehbond = -94.5920978417927 | exstk = -123.021866918493 | ecoaxstk = 0 | edh = 34.4407202220772 | epot = -980.871340543964 | etot = -717.326807428418
+4800  ekin = 141.697879313176 |  erot = 137.809346208403 | edyn = 279.507225521579 | ebond = 40.5666427660079 | eexcv = 0 | estk = -852.934980271772 | ehbond = -111.472294431238 | exstk = -130.857412747479 | ecoaxstk = 0 | edh = 34.7259413336525 | epot = -1019.97210335083 | etot = -740.464877829249
+4900  ekin = 143.175277888598 |  erot = 142.183937333238 | edyn = 285.359215221836 | ebond = 47.5555644701042 | eexcv = 0 | estk = -840.236753245357 | ehbond = -113.788608931359 | exstk = -141.73201740864 | ecoaxstk = 0 | edh = 35.094641869368 | epot = -1013.10717324588 | etot = -727.747958024049
+5000  ekin = 131.199305606968 |  erot = 144.284551083859 | edyn = 275.483856690826 | ebond = 42.4078060524801 | eexcv = 0 | estk = -846.707674567204 | ehbond = -121.349350645807 | exstk = -136.017057455543 | ecoaxstk = 0 | edh = 35.5914715460014 | epot = -1026.07480507007 | etot = -750.590948379245
+5100  ekin = 120.485553564293 |  erot = 139.073500983385 | edyn = 259.559054547678 | ebond = 40.7398677585938 | eexcv = 0 | estk = -851.106112514515 | ehbond = -115.186961641543 | exstk = -129.800906566548 | ecoaxstk = 0 | edh = 35.9170469977589 | epot = -1019.43706596625 | etot = -759.878011418576
+5200  ekin = 117.970582920272 |  erot = 125.714686204896 | edyn = 243.685269125167 | ebond = 36.5378860027219 | eexcv = 0 | estk = -841.491232977106 | ehbond = -107.131635391645 | exstk = -135.075033043307 | ecoaxstk = 0 | edh = 36.8382524927361 | epot = -1010.3217629166 | etot = -766.636493791433
+5300  ekin = 123.82309108635 |  erot = 126.883187621884 | edyn = 250.706278708235 | ebond = 43.0879651866514 | eexcv = 0 | estk = -855.709246179605 | ehbond = -111.667667214933 | exstk = -122.549727767387 | ecoaxstk = 0 | edh = 37.6765958974226 | epot = -1009.16208007785 | etot = -758.455801369616
+5400  ekin = 127.462373918674 |  erot = 130.741109799911 | edyn = 258.203483718585 | ebond = 40.6361458454673 | eexcv = 0 | estk = -859.42396458986 | ehbond = -107.366297857403 | exstk = -124.351815504873 | ecoaxstk = 0 | edh = 37.9673620464797 | epot = -1012.53857006019 | etot = -754.335086341603
+5500  ekin = 124.792680899458 |  erot = 138.644616346959 | edyn = 263.437297246417 | ebond = 43.6423211892966 | eexcv = 0 | estk = -835.830549367611 | ehbond = -107.94479991068 | exstk = -122.008299340778 | ecoaxstk = 0 | edh = 36.0706821149094 | epot = -986.070645314863 | etot = -722.633348068446
+5600  ekin = 144.224256097112 |  erot = 128.979307411618 | edyn = 273.20356350873 | ebond = 42.2893538055478 | eexcv = 0 | estk = -858.468464101363 | ehbond = -112.522871071121 | exstk = -117.966182388341 | ecoaxstk = 0 | edh = 35.3317725057501 | epot = -1011.33639124953 | etot = -738.132827740797
+5700  ekin = 141.382195238413 |  erot = 146.175101944077 | edyn = 287.557297182489 | ebond = 49.4448060797302 | eexcv = 0 | estk = -863.411070102867 | ehbond = -116.681466684187 | exstk = -136.253022344652 | ecoaxstk = 0 | edh = 35.0831854045628 | epot = -1031.81756764741 | etot = -744.260270464924
+5800  ekin = 139.595354993094 |  erot = 133.322795569942 | edyn = 272.918150563035 | ebond = 44.3034988384064 | eexcv = 0 | estk = -864.506187487985 | ehbond = -114.295240360085 | exstk = -123.907944168648 | ecoaxstk = 0 | edh = 34.5301784472169 | epot = -1023.8756947311 | etot = -750.95754416806
+5900  ekin = 131.265214773661 |  erot = 140.916978209693 | edyn = 272.182192983355 | ebond = 38.8059751567951 | eexcv = 0 | estk = -849.563101636617 | ehbond = -118.428424346572 | exstk = -132.400564010749 | ecoaxstk = 0 | edh = 35.2894586499056 | epot = -1026.29665618724 | etot = -754.114463203882
+6000  ekin = 132.358239758651 |  erot = 133.453095336902 | edyn = 265.811335095553 | ebond = 36.7892396263402 | eexcv = 0.0265478868548356 | estk = -843.964652360712 | ehbond = -116.162067338284 | exstk = -119.19885501073 | ecoaxstk = 0 | edh = 35.5968227713549 | epot = -1006.91296442518 | etot = -741.101629329622
+6100  ekin = 139.386956559374 |  erot = 130.387019643138 | edyn = 269.773976202512 | ebond = 40.0445599825372 | eexcv = 0 | estk = -854.906410766239 | ehbond = -121.098040594599 | exstk = -119.445179078928 | ecoaxstk = 0 | edh = 35.089936118668 | epot = -1020.31513433856 | etot = -750.54115813605
+6200  ekin = 121.974929070582 |  erot = 127.444579866317 | edyn = 249.419508936899 | ebond = 47.1502874725438 | eexcv = 0 | estk = -851.177109031858 | ehbond = -124.857096056848 | exstk = -124.331025238357 | ecoaxstk = 0 | edh = 35.619222266691 | epot = -1017.59572058783 | etot = -768.17621165093
+6300  ekin = 124.166528131301 |  erot = 127.552104289311 | edyn = 251.718632420612 | ebond = 46.0976219805993 | eexcv = 0 | estk = -881.229136189323 | ehbond = -111.314778136009 | exstk = -119.215981091162 | ecoaxstk = 0 | edh = 35.9390668228266 | epot = -1029.72320661307 | etot = -778.004574192456
+6400  ekin = 121.38501774602 |  erot = 127.416651115175 | edyn = 248.801668861196 | ebond = 46.1946443243042 | eexcv = 7.06967755875889e-05 | estk = -882.977537362206 | ehbond = -119.89516350257 | exstk = -111.186246677178 | ecoaxstk = 0 | edh = 36.2259470203255 | epot = -1031.63828550055 | etot = -782.836616639353
+6500  ekin = 118.503505891507 |  erot = 137.229886985341 | edyn = 255.733392876848 | ebond = 38.9696870471836 | eexcv = 0 | estk = -863.390181403084 | ehbond = -120.75008610303 | exstk = -126.922389549982 | ecoaxstk = 0 | edh = 36.2158740952907 | epot = -1035.87709591362 | etot = -780.143703036773
+6600  ekin = 134.237643512009 |  erot = 124.035934264108 | edyn = 258.273577776117 | ebond = 29.559850273601 | eexcv = 0 | estk = -850.429601911404 | ehbond = -128.622396906092 | exstk = -130.341034858723 | ecoaxstk = 0 | edh = 35.0559653824423 | epot = -1044.77721802018 | etot = -786.503640244059
+6700  ekin = 134.897392892653 |  erot = 136.221683889804 | edyn = 271.119076782457 | ebond = 37.5255605931854 | eexcv = 0 | estk = -863.600228897385 | ehbond = -121.767347628734 | exstk = -126.069353702314 | ecoaxstk = 0 | edh = 35.1910056261218 | epot = -1038.72036400913 | etot = -767.601287226669
+6800  ekin = 118.644887887754 |  erot = 144.608326585189 | edyn = 263.253214472943 | ebond = 36.2204923536768 | eexcv = 0 | estk = -847.741161116368 | ehbond = -119.346218063501 | exstk = -128.018147884023 | ecoaxstk = 0 | edh = 34.8523860117302 | epot = -1024.03264869849 | etot = -760.779434225543
+6900  ekin = 128.460638396586 |  erot = 146.459321021155 | edyn = 274.919959417741 | ebond = 33.6228855288298 | eexcv = 0 | estk = -839.647539435244 | ehbond = -121.708574577441 | exstk = -127.345170228047 | ecoaxstk = 0 | edh = 35.3525208340214 | epot = -1019.72587787788 | etot = -744.805918460139
+7000  ekin = 132.379131011278 |  erot = 133.77738184938 | edyn = 266.156512860658 | ebond = 46.6692120610037 | eexcv = 0.000537903091186441 | estk = -847.875854663316 | ehbond = -121.057200874843 | exstk = -134.824651150742 | ecoaxstk = 0 | edh = 35.140372776572 | epot = -1021.94758394823 | etot = -755.791071087577
+7100  ekin = 135.927959603759 |  erot = 130.716086760523 | edyn = 266.644046364282 | ebond = 32.7356427172271 | eexcv = 0.761739258676088 | estk = -849.598350740318 | ehbond = -120.36321788606 | exstk = -127.329345327656 | ecoaxstk = 0 | edh = 34.315665180676 | epot = -1029.47786679745 | etot = -762.833820433172
+7200  ekin = 130.230462404712 |  erot = 126.265365381839 | edyn = 256.495827786551 | ebond = 38.7390818412584 | eexcv = 0 | estk = -841.71673896084 | ehbond = -120.414168698234 | exstk = -140.088278668874 | ecoaxstk = 0 | edh = 34.076912577181 | epot = -1029.40319190951 | etot = -772.907364122958
+7300  ekin = 127.847274693216 |  erot = 122.265156202359 | edyn = 250.112430895575 | ebond = 36.5333684237086 | eexcv = 0 | estk = -846.62575171529 | ehbond = -113.389620364308 | exstk = -141.867481773047 | ecoaxstk = 0 | edh = 34.5335068867919 | epot = -1030.81597854214 | etot = -780.703547646569
+7400  ekin = 130.167195372527 |  erot = 126.780572848485 | edyn = 256.947768221011 | ebond = 47.436676219677 | eexcv = 0 | estk = -845.683299893216 | ehbond = -114.759319565777 | exstk = -149.302609297684 | ecoaxstk = 0 | edh = 34.8610565327643 | epot = -1027.44749600423 | etot = -770.499727783223
+7500  ekin = 141.915296015823 |  erot = 128.028862511764 | edyn = 269.944158527587 | ebond = 37.7457461446934 | eexcv = 0 | estk = -844.667080577568 | ehbond = -115.273198020252 | exstk = -144.136497453187 | ecoaxstk = 0 | edh = 34.7994023969882 | epot = -1031.53162750932 | etot = -761.587468981737
+7600  ekin = 139.226609880064 |  erot = 117.851050775068 | edyn = 257.077660655132 | ebond = 47.178357303664 | eexcv = 0 | estk = -855.099727038385 | ehbond = -111.832808741848 | exstk = -149.044044375998 | ecoaxstk = 0 | edh = 35.291037599521 | epot = -1033.50718525305 | etot = -776.429524597915
+7700  ekin = 126.947524773357 |  erot = 139.768192902496 | edyn = 266.715717675853 | ebond = 38.105033010076 | eexcv = 0 | estk = -844.969542858086 | ehbond = -114.979202853573 | exstk = -134.729839153071 | ecoaxstk = 0 | edh = 35.5826392240714 | epot = -1020.99091263058 | etot = -754.275194954729
+7800  ekin = 134.42673256222 |  erot = 129.377851392515 | edyn = 263.804583954735 | ebond = 41.9907030775821 | eexcv = 0 | estk = -852.616292110681 | ehbond = -119.365685584447 | exstk = -132.337305099833 | ecoaxstk = 0 | edh = 35.8674678376216 | epot = -1026.46111187976 | etot = -762.656527925022
+7900  ekin = 142.021522755766 |  erot = 137.800774868342 | edyn = 279.822297624108 | ebond = 37.5497966743745 | eexcv = 0 | estk = -844.754880868825 | ehbond = -118.598269274121 | exstk = -137.676300762192 | ecoaxstk = 0 | edh = 35.6709155469453 | epot = -1027.80873868382 | etot = -747.98644105971
+8000  ekin = 118.330439777169 |  erot = 154.623783019877 | edyn = 272.954222797046 | ebond = 36.6948172254982 | eexcv = 0 | estk = -850.760291784476 | ehbond = -111.931225115031 | exstk = -131.655408464399 | ecoaxstk = 0 | edh = 35.2043829938783 | epot = -1022.44772514453 | etot = -749.493502347483
+8100  ekin = 130.27255563856 |  erot = 141.310013834058 | edyn = 271.582569472618 | ebond = 38.1208281924583 | eexcv = 0 | estk = -862.310746975037 | ehbond = -103.867611883346 | exstk = -132.068729173312 | ecoaxstk = 0 | edh = 36.0843755322745 | epot = -1024.04188430696 | etot = -752.459314834345
+8200  ekin = 137.698146631145 |  erot = 128.874096603741 | edyn = 266.572243234886 | ebond = 39.6059394561514 | eexcv = 0 | estk = -862.937276377404 | ehbond = -109.339114185174 | exstk = -130.289423213074 | ecoaxstk = 0 | edh = 37.3210044865921 | epot = -1025.63886983291 | etot = -759.066626598024
+8300  ekin = 127.240021584151 |  erot = 136.821003066371 | edyn = 264.061024650521 | ebond = 42.2476916700631 | eexcv = 0 | estk = -859.021276825457 | ehbond = -111.390442533601 | exstk = -115.475215519432 | ecoaxstk = 0 | edh = 37.7416145392796 | epot = -1005.89762866915 | etot = -741.836604018625
+8400  ekin = 145.728021720165 |  erot = 147.853893585599 | edyn = 293.581915305764 | ebond = 48.0085021741218 | eexcv = 0 | estk = -865.38326719076 | ehbond = -115.92556960361 | exstk = -141.720826018025 | ecoaxstk = 0 | edh = 36.7919789336395 | epot = -1038.22918170463 | etot = -744.64726639887
+8500  ekin = 116.669984026516 |  erot = 125.241902728651 | edyn = 241.911886755167 | ebond = 52.5535620118959 | eexcv = 0 | estk = -865.553679811522 | ehbond = -115.043436468597 | exstk = -137.109877216852 | ecoaxstk = 0 | edh = 36.3706183715394 | epot = -1028.78281311354 | etot = -786.870926358369
+8600  ekin = 134.675552113795 |  erot = 133.864173727457 | edyn = 268.539725841253 | ebond = 43.4451501395726 | eexcv = 0 | estk = -855.620935708004 | ehbond = -124.813273315417 | exstk = -134.300963402044 | ecoaxstk = 0 | edh = 36.2048344476399 | epot = -1035.08518783825 | etot = -766.545461997
+8700  ekin = 116.795640024533 |  erot = 144.968052914793 | edyn = 261.763692939326 | ebond = 38.0651451972022 | eexcv = 0 | estk = -837.747350959515 | ehbond = -127.055150131047 | exstk = -134.568459708801 | ecoaxstk = 0 | edh = 36.3691426886461 | epot = -1024.93667291351 | etot = -763.172979974189
+8800  ekin = 143.108883797427 |  erot = 148.166236786569 | edyn = 291.275120583996 | ebond = 36.0967923841693 | eexcv = 0.479519684955168 | estk = -857.848065751509 | ehbond = -125.29142856865 | exstk = -130.385259542269 | ecoaxstk = 0 | edh = 37.0012369736489 | epot = -1039.94720481965 | etot = -748.672084235658
+8900  ekin = 139.58606388588 |  erot = 125.677847716837 | edyn = 265.263911602716 | ebond = 42.2768162735157 | eexcv = 0 | estk = -853.054411346826 | ehbond = -122.91612735193 | exstk = -141.481659589602 | ecoaxstk = 0 | edh = 35.5448702041293 | epot = -1039.63051181071 | etot = -774.366600207997
+9000  ekin = 132.165588915995 |  erot = 113.947002735972 | edyn = 246.112591651967 | ebond = 46.0266388249101 | eexcv = 0 | estk = -846.123856455813 | ehbond = -123.769657662202 | exstk = -136.106170051235 | ecoaxstk = 0 | edh = 35.2151573063174 | epot = -1024.75788803802 | etot = -778.645296386056
+9100  ekin = 121.940789988432 |  erot = 151.393866835051 | edyn = 273.334656823482 | ebond = 41.7131448331263 | eexcv = 0 | estk = -855.169678982667 | ehbond = -117.959092798328 | exstk = -130.886307278466 | ecoaxstk = 0 | edh = 35.5767708226171 | epot = -1026.72516340372 | etot = -753.390506580236
+9200  ekin = 136.871743813192 |  erot = 138.988354124067 | edyn = 275.860097937259 | ebond = 30.0763798018217 | eexcv = 0 | estk = -839.610720183678 | ehbond = -124.050764034299 | exstk = -144.237049898498 | ecoaxstk = 0 | edh = 35.5016035318197 | epot = -1042.32055078283 | etot = -766.460452845576
+9300  ekin = 136.999385049334 |  erot = 126.554018528096 | edyn = 263.553403577429 | ebond = 40.9271202916062 | eexcv = 0 | estk = -837.421815770512 | ehbond = -126.086907627475 | exstk = -131.476565074446 | ecoaxstk = 0 | edh = 35.6701694478632 | epot = -1018.38799873296 | etot = -754.834595155535
+9400  ekin = 145.301584561078 |  erot = 136.971786369162 | edyn = 282.27337093024 | ebond = 47.7578826917077 | eexcv = 0 | estk = -860.79257068479 | ehbond = -132.571550508442 | exstk = -136.9873678946 | ecoaxstk = 0 | edh = 36.11753235395 | epot = -1046.47607404217 | etot = -764.202703111934
+9500  ekin = 139.594194288282 |  erot = 141.543561716381 | edyn = 281.137756004664 | ebond = 40.9844188802037 | eexcv = 0 | estk = -858.918198034058 | ehbond = -117.96573597779 | exstk = -138.405063385575 | ecoaxstk = 0 | edh = 35.5083605586583 | epot = -1038.79621795856 | etot = -757.658461953898
+9600  ekin = 127.129545446312 |  erot = 132.274348818145 | edyn = 259.403894264457 | ebond = 58.1741986686106 | eexcv = 0 | estk = -855.935967774433 | ehbond = -119.70875463134 | exstk = -144.511363356961 | ecoaxstk = 0 | edh = 36.3709382372159 | epot = -1025.61094885691 | etot = -766.207054592451
+9700  ekin = 133.89539852391 |  erot = 125.782321540606 | edyn = 259.677720064517 | ebond = 42.0882951438809 | eexcv = 0 | estk = -857.577215105522 | ehbond = -112.753198599128 | exstk = -139.984078266973 | ecoaxstk = 0 | edh = 36.9291290091873 | epot = -1031.29706781855 | etot = -771.619347754038
+9800  ekin = 134.570030903898 |  erot = 138.096675070694 | edyn = 272.666705974592 | ebond = 44.2081729259413 | eexcv = 0 | estk = -846.215912593682 | ehbond = -122.572483922786 | exstk = -134.214326966218 | ecoaxstk = 0 | edh = 36.4882989717701 | epot = -1022.30625158498 | etot = -749.639545610383
+9900  ekin = 135.897826631376 |  erot = 139.111602736948 | edyn = 275.009429368323 | ebond = 36.4346484393205 | eexcv = 0 | estk = -838.755897815348 | ehbond = -112.149247468339 | exstk = -133.920632667922 | ecoaxstk = 0 | edh = 37.1054930363021 | epot = -1011.28563647599 | etot = -736.276207107664
+10000  ekin = 160.616731327999 |  erot = 132.62696384335 | edyn = 293.243695171349 | ebond = 37.5643216829664 | eexcv = 0 | estk = -826.056999381679 | ehbond = -131.560162150992 | exstk = -139.96189055727 | ecoaxstk = 0 | edh = 35.5253297630525 | epot = -1024.48940064392 | etot = -731.245705472572
+10100  ekin = 154.930277066722 |  erot = 137.181122171119 | edyn = 292.111399237842 | ebond = 38.6567867466544 | eexcv = 0 | estk = -834.810510553172 | ehbond = -118.054669496443 | exstk = -141.498124329693 | ecoaxstk = 0 | edh = 34.9216222486414 | epot = -1020.78489538401 | etot = -728.673496146171
+10200  ekin = 134.437338385269 |  erot = 137.374920221131 | edyn = 271.8122586064 | ebond = 46.7424564214616 | eexcv = 0 | estk = -856.240775427332 | ehbond = -120.889223987491 | exstk = -124.373358813268 | ecoaxstk = 0 | edh = 35.0417279793508 | epot = -1019.71917382728 | etot = -747.906915220878
+10300  ekin = 133.272887937628 |  erot = 140.52477597274 | edyn = 273.797663910367 | ebond = 41.0079744459397 | eexcv = 0 | estk = -868.525412104705 | ehbond = -137.680877609445 | exstk = -125.768040638119 | ecoaxstk = 0 | edh = 34.5898389618035 | epot = -1056.37651694453 | etot = -782.578853034158
+10400  ekin = 133.138472092856 |  erot = 123.457038256587 | edyn = 256.595510349443 | ebond = 37.9052849976744 | eexcv = 0 | estk = -861.552208769263 | ehbond = -135.051807072346 | exstk = -119.962776511305 | ecoaxstk = 0 | edh = 34.8345528834818 | epot = -1043.82695447176 | etot = -787.231444122315
+10500  ekin = 153.094144861361 |  erot = 138.20571939872 | edyn = 291.299864260081 | ebond = 40.5448294219721 | eexcv = 0 | estk = -841.363149209808 | ehbond = -145.779249896945 | exstk = -120.044641971741 | ecoaxstk = 0 | edh = 35.0276556855466 | epot = -1031.61455597098 | etot = -740.314691710894
+10600  ekin = 155.94255377909 |  erot = 123.193835611963 | edyn = 279.136389391053 | ebond = 45.3683952236301 | eexcv = 0 | estk = -853.725858908877 | ehbond = -138.241608531004 | exstk = -128.490606614305 | ecoaxstk = 0 | edh = 34.3810618409652 | epot = -1040.70861698959 | etot = -761.572227598539
+10700  ekin = 128.320162425836 |  erot = 136.553468055161 | edyn = 264.873630480997 | ebond = 42.9408902132007 | eexcv = 0 | estk = -835.995978259178 | ehbond = -146.008781298664 | exstk = -130.674851541087 | ecoaxstk = 0 | edh = 34.3387692932314 | epot = -1035.3999515925 | etot = -770.5263211115
+10800  ekin = 106.656334457827 |  erot = 129.679221759772 | edyn = 236.335556217599 | ebond = 39.4416909932249 | eexcv = 0 | estk = -830.508756732331 | ehbond = -133.053762385539 | exstk = -127.750584278413 | ecoaxstk = 0 | edh = 34.1154614795933 | epot = -1017.75595092347 | etot = -781.420394705866
+10900  ekin = 131.59646903872 |  erot = 144.451742447106 | edyn = 276.048211485826 | ebond = 48.0964674045335 | eexcv = 0 | estk = -839.112159766717 | ehbond = -143.938231825006 | exstk = -134.874913013015 | ecoaxstk = 0 | edh = 34.0281796316349 | epot = -1035.80065756857 | etot = -759.752446082745
+11000  ekin = 125.193382371238 |  erot = 135.745244478265 | edyn = 260.938626849503 | ebond = 40.5238866582887 | eexcv = 0 | estk = -836.293528711884 | ehbond = -153.466280449079 | exstk = -130.742305669608 | ecoaxstk = 0 | edh = 34.7573387114408 | epot = -1045.22088946084 | etot = -784.282262611339
+11100  ekin = 122.811674723965 |  erot = 129.752014728216 | edyn = 252.563689452181 | ebond = 51.6883008880166 | eexcv = 0 | estk = -855.083766384313 | ehbond = -148.320316266462 | exstk = -122.226444114784 | ecoaxstk = 0 | edh = 35.253953962811 | epot = -1038.68827191473 | etot = -786.124582462551
+11200  ekin = 129.630140001095 |  erot = 120.700709438151 | edyn = 250.330849439246 | ebond = 37.7659240840152 | eexcv = 0 | estk = -855.659624974987 | ehbond = -149.129708376825 | exstk = -130.265981641247 | ecoaxstk = 0 | edh = 34.9815940944749 | epot = -1062.30779681457 | etot = -811.976947375323
+11300  ekin = 122.982017126898 |  erot = 126.790810147515 | edyn = 249.772827274413 | ebond = 47.5837761798205 | eexcv = 0 | estk = -857.942721323129 | ehbond = -148.39667967682 | exstk = -124.976169821667 | ecoaxstk = 0 | edh = 34.5948876641382 | epot = -1049.13690697766 | etot = -799.364079703244
+11400  ekin = 124.806115332797 |  erot = 136.086786637784 | edyn = 260.89290197058 | ebond = 42.3704553947983 | eexcv = 0 | estk = -843.695654548528 | ehbond = -149.327330063308 | exstk = -117.743643052646 | ecoaxstk = 0 | edh = 34.961942881705 | epot = -1033.43422938798 | etot = -772.541327417399
+11500  ekin = 125.64573268956 |  erot = 141.866580891703 | edyn = 267.512313581263 | ebond = 44.382526197279 | eexcv = 0 | estk = -822.856280865264 | ehbond = -162.930068680129 | exstk = -125.489128690786 | ecoaxstk = 0 | edh = 34.3641036338599 | epot = -1032.52884840504 | etot = -765.016534823778
+11600  ekin = 129.884698119843 |  erot = 143.041535735244 | edyn = 272.926233855087 | ebond = 46.1689483979961 | eexcv = 0 | estk = -837.861997720391 | ehbond = -154.567857229462 | exstk = -127.893144777458 | ecoaxstk = 0 | edh = 34.2171063915676 | epot = -1039.93694493775 | etot = -767.010711082661
+11700  ekin = 143.832029459271 |  erot = 136.270244350893 | edyn = 280.102273810164 | ebond = 36.8376957046189 | eexcv = 0 | estk = -828.957599470403 | ehbond = -157.584010507641 | exstk = -122.688680681938 | ecoaxstk = 0 | edh = 33.8725660394767 | epot = -1038.52002891589 | etot = -758.417755105722
+11800  ekin = 146.139396461085 |  erot = 124.425006119691 | edyn = 270.564402580776 | ebond = 41.7320100329515 | eexcv = 0 | estk = -832.652213977643 | ehbond = -158.251090361645 | exstk = -129.181475020174 | ecoaxstk = 0 | edh = 33.7215109063603 | epot = -1044.63125842015 | etot = -774.066855839373
+11900  ekin = 134.866155400302 |  erot = 125.553252779505 | edyn = 260.419408179807 | ebond = 41.7195217238125 | eexcv = 0 | estk = -844.4860336912 | ehbond = -145.890713999765 | exstk = -122.285651024037 | ecoaxstk = 0 | edh = 34.1919407250502 | epot = -1036.75093626614 | etot = -776.331528086332
+12000  ekin = 117.695797612595 |  erot = 129.404571968085 | edyn = 247.10036958068 | ebond = 32.9391206900444 | eexcv = 0 | estk = -839.621461351748 | ehbond = -153.195614149832 | exstk = -122.246553690801 | ecoaxstk = 0 | edh = 33.8664395983579 | epot = -1048.25806890398 | etot = -801.157699323299
+12100  ekin = 129.047156968459 |  erot = 116.240112498138 | edyn = 245.287269466598 | ebond = 47.9348145181031 | eexcv = 0 | estk = -841.795543596157 | ehbond = -129.105146087307 | exstk = -131.144168256714 | ecoaxstk = 0 | edh = 33.8543455357905 | epot = -1020.25569788628 | etot = -774.968428419687
+12200  ekin = 148.671302346397 |  erot = 125.822764711442 | edyn = 274.49406705784 | ebond = 49.8074317634868 | eexcv = 0 | estk = -835.971439409017 | ehbond = -144.180318316666 | exstk = -134.534515611922 | ecoaxstk = 0 | edh = 33.9930903657166 | epot = -1030.8857512084 | etot = -756.391684150562
+12300  ekin = 133.242015441193 |  erot = 134.811024712351 | edyn = 268.053040153544 | ebond = 55.152326677627 | eexcv = 0 | estk = -824.508347581188 | ehbond = -150.180190346169 | exstk = -133.874915331129 | ecoaxstk = 0 | edh = 33.8991331613375 | epot = -1019.51199341952 | etot = -751.458953265977
+12400  ekin = 137.120720621214 |  erot = 129.632835350085 | edyn = 266.753555971298 | ebond = 41.2051062772334 | eexcv = 0 | estk = -818.451341451891 | ehbond = -157.840130835897 | exstk = -126.793563934168 | ecoaxstk = 0 | edh = 33.709352688822 | epot = -1028.1705772559 | etot = -761.417021284602
+12500  ekin = 152.757697421357 |  erot = 137.588204877286 | edyn = 290.345902298643 | ebond = 46.4882486250574 | eexcv = 0 | estk = -855.361188847887 | ehbond = -160.195484150466 | exstk = -137.961624635189 | ecoaxstk = 0 | edh = 33.3345875540473 | epot = -1073.69546145444 | etot = -783.349559155795
+12600  ekin = 118.196704672348 |  erot = 147.886666461754 | edyn = 266.083371134102 | ebond = 42.48502735452 | eexcv = 0 | estk = -821.417046121444 | ehbond = -175.101975136579 | exstk = -132.123549404132 | ecoaxstk = 0 | edh = 32.6189688136997 | epot = -1053.53857449394 | etot = -787.455203359834
+12700  ekin = 124.522171133216 |  erot = 116.11481065527 | edyn = 240.636981788486 | ebond = 33.8343353988327 | eexcv = 0 | estk = -822.958783605413 | ehbond = -180.567543672829 | exstk = -126.149836373489 | ecoaxstk = 0 | edh = 32.4619698525675 | epot = -1063.37985840033 | etot = -822.742876611845
+12800  ekin = 120.941310543633 |  erot = 129.589968581944 | edyn = 250.531279125577 | ebond = 45.4713530868394 | eexcv = 0 | estk = -827.064132276451 | ehbond = -163.396959270192 | exstk = -127.749830792667 | ecoaxstk = 0 | edh = 32.2029005219581 | epot = -1040.53666873051 | etot = -790.005389604936
+12900  ekin = 114.961620346111 |  erot = 130.979443128373 | edyn = 245.941063474484 | ebond = 43.9407935299849 | eexcv = 0.0904625972025043 | estk = -823.455013593976 | ehbond = -159.668590791105 | exstk = -126.55327898084 | ecoaxstk = 0 | edh = 32.4016504698293 | epot = -1033.2439767689 | etot = -787.302913294421
+13000  ekin = 141.648670649104 |  erot = 148.918768273444 | edyn = 290.567438922548 | ebond = 38.5106633759427 | eexcv = 0 | estk = -815.365807882724 | ehbond = -160.357053384391 | exstk = -136.900701072658 | ecoaxstk = 0 | edh = 32.7482379233967 | epot = -1041.36466104043 | etot = -750.797222117885
+13100  ekin = 141.89417614818 |  erot = 132.349864964663 | edyn = 274.244041112843 | ebond = 43.4127004383655 | eexcv = 0 | estk = -841.677268495577 | ehbond = -163.413706375332 | exstk = -131.436071356152 | ecoaxstk = 0 | edh = 33.4748459366836 | epot = -1059.63949985201 | etot = -785.39545873917
+13200  ekin = 127.755777876522 |  erot = 127.619378362968 | edyn = 255.37515623949 | ebond = 45.4318732506454 | eexcv = 0 | estk = -841.629382371018 | ehbond = -158.207881965685 | exstk = -130.253894045973 | ecoaxstk = 0 | edh = 33.85982067027 | epot = -1050.79946446176 | etot = -795.42430822227
+13300  ekin = 128.141209584926 |  erot = 117.381592591507 | edyn = 245.522802176433 | ebond = 46.7294167073407 | eexcv = 0 | estk = -842.288412793949 | ehbond = -156.657490068968 | exstk = -122.328659866793 | ecoaxstk = 0 | edh = 33.2500528867464 | epot = -1041.29509313562 | etot = -795.772290959189
+13400  ekin = 130.117106937145 |  erot = 116.647276276079 | edyn = 246.764383213224 | ebond = 48.8042136632807 | eexcv = 0.0777034798474561 | estk = -832.845083094995 | ehbond = -168.305829097674 | exstk = -128.210897793056 | ecoaxstk = 0 | edh = 32.9280470237072 | epot = -1047.55184581889 | etot = -800.787462605666
+13500  ekin = 135.548644318078 |  erot = 132.307175857996 | edyn = 267.855820176074 | ebond = 38.7184402297691 | eexcv = 0 | estk = -851.074147721079 | ehbond = -155.879590021212 | exstk = -129.136907494653 | ecoaxstk = 0 | edh = 33.1458096526248 | epot = -1064.22639535455 | etot = -796.370575178476
+13600  ekin = 122.78962744875 |  erot = 133.911664967012 | edyn = 256.701292415762 | ebond = 42.151427059852 | eexcv = 0.00295385774919574 | estk = -824.909904714875 | ehbond = -158.627260759824 | exstk = -121.914685337276 | ecoaxstk = 0 | edh = 33.3268354745771 | epot = -1029.9706344198 | etot = -773.269342004034
+13700  ekin = 133.937611157214 |  erot = 137.40560065568 | edyn = 271.343211812894 | ebond = 40.2769912946987 | eexcv = 0 | estk = -838.692257477282 | ehbond = -164.603039108536 | exstk = -126.123509347018 | ecoaxstk = 0 | edh = 33.3348333685426 | epot = -1055.80698126959 | etot = -784.463769456701
+13800  ekin = 133.254117475518 |  erot = 117.834519309811 | edyn = 251.088636785328 | ebond = 40.7625297324 | eexcv = 0.0348922439667887 | estk = -831.195048206207 | ehbond = -159.347522896948 | exstk = -127.730898135391 | ecoaxstk = 0 | edh = 33.5534038329989 | epot = -1043.92264342918 | etot = -792.834006643852
+13900  ekin = 148.711252662239 |  erot = 124.954962199351 | edyn = 273.66621486159 | ebond = 45.293026818432 | eexcv = 0 | estk = -851.557286491348 | ehbond = -158.181082764611 | exstk = -125.974750023236 | ecoaxstk = 0 | edh = 34.5684935087494 | epot = -1055.85159895201 | etot = -782.185384090423
+14000  ekin = 138.154323048409 |  erot = 118.594956670826 | edyn = 256.749279719235 | ebond = 33.4495325116273 | eexcv = 0 | estk = -857.944112797206 | ehbond = -144.863666503909 | exstk = -115.296641830327 | ecoaxstk = 0 | edh = 35.7333035472475 | epot = -1048.92158507257 | etot = -792.172305353332
+14100  ekin = 137.322466455458 |  erot = 146.562845554304 | edyn = 283.885312009762 | ebond = 46.105744190822 | eexcv = 0 | estk = -848.503553220992 | ehbond = -162.842882581743 | exstk = -118.029247892142 | ecoaxstk = 0 | edh = 35.5029645636495 | epot = -1047.7669749404 | etot = -763.881662930643
+14200  ekin = 133.660518002168 |  erot = 137.788216232841 | edyn = 271.448734235009 | ebond = 36.444127182658 | eexcv = 0 | estk = -821.021082923086 | ehbond = -158.783708998692 | exstk = -124.241634928866 | ecoaxstk = 0 | edh = 35.3073980666732 | epot = -1032.29490160131 | etot = -760.846167366303
+14300  ekin = 127.133759358367 |  erot = 124.73908213088 | edyn = 251.872841489246 | ebond = 39.3123631453109 | eexcv = 0.829476620409368 | estk = -833.096771082961 | ehbond = -167.453023635416 | exstk = -120.929942091753 | ecoaxstk = 0 | edh = 35.4354493455875 | epot = -1045.90244769882 | etot = -794.029606209575
+14400  ekin = 150.808134689803 |  erot = 128.021793067916 | edyn = 278.829927757719 | ebond = 45.5494523610932 | eexcv = 0 | estk = -853.408219774773 | ehbond = -158.60719128028 | exstk = -117.64583474409 | ecoaxstk = 0 | edh = 35.1020094824494 | epot = -1049.0097839556 | etot = -770.179856197881
+14500  ekin = 126.17559732242 |  erot = 132.96533777128 | edyn = 259.1409350937 | ebond = 41.3370954502169 | eexcv = 0 | estk = -843.585634866889 | ehbond = -146.456457007177 | exstk = -125.248209563907 | ecoaxstk = 0 | edh = 34.7386173255286 | epot = -1039.21458866223 | etot = -780.073653568528
+14600  ekin = 128.157269100853 |  erot = 115.024531685044 | edyn = 243.181800785897 | ebond = 41.1169075598893 | eexcv = 0 | estk = -832.021840992676 | ehbond = -148.343452500673 | exstk = -114.712245538397 | ecoaxstk = 0 | edh = 35.9592272855539 | epot = -1018.0014041863 | etot = -774.819603400405
+14700  ekin = 125.953439455857 |  erot = 133.842310242195 | edyn = 259.795749698052 | ebond = 42.6075028899565 | eexcv = 0 | estk = -818.089283393713 | ehbond = -150.641090118776 | exstk = -120.829459074227 | ecoaxstk = 0 | edh = 35.3344273571096 | epot = -1011.61790233965 | etot = -751.822152641598
+14800  ekin = 128.234870085986 |  erot = 138.859069173725 | edyn = 267.093939259711 | ebond = 45.5222296706761 | eexcv = 0 | estk = -832.52829607054 | ehbond = -146.439525357639 | exstk = -125.014891895093 | ecoaxstk = 0 | edh = 35.3588663597847 | epot = -1023.10161729281 | etot = -756.0076780331
+14900  ekin = 135.08974481986 |  erot = 143.307354662688 | edyn = 278.397099482548 | ebond = 45.8652634087282 | eexcv = 0.904127894572487 | estk = -841.335474284194 | ehbond = -138.372748049128 | exstk = -117.266737632211 | ecoaxstk = 0 | edh = 35.4451599074146 | epot = -1014.76040875482 | etot = -736.363309272269
+15000  ekin = 161.674529658008 |  erot = 131.425179859772 | edyn = 293.099709517781 | ebond = 36.7360596557844 | eexcv = 0 | estk = -838.768073973982 | ehbond = -151.859112877573 | exstk = -114.825226096618 | ecoaxstk = 0 | edh = 35.5614670827522 | epot = -1033.15488620964 | etot = -740.055176691855
+15100  ekin = 129.122662528191 |  erot = 121.115053465526 | edyn = 250.237715993716 | ebond = 44.709984812054 | eexcv = 0 | estk = -829.662285492298 | ehbond = -153.119343772703 | exstk = -110.947923585813 | ecoaxstk = 0 | edh = 36.670195486689 | epot = -1012.34937255207 | etot = -762.111656558355
+15200  ekin = 117.484271069163 |  erot = 126.263137781819 | edyn = 243.747408850982 | ebond = 45.9679621185717 | eexcv = 0 | estk = -840.292429807813 | ehbond = -144.786082280398 | exstk = -109.956015010832 | ecoaxstk = 0 | edh = 37.1936411760914 | epot = -1011.87292380438 | etot = -768.125514953398
+15300  ekin = 127.171319635276 |  erot = 135.597939823439 | edyn = 262.769259458714 | ebond = 45.3264435701612 | eexcv = 0 | estk = -845.614632228784 | ehbond = -154.869514504554 | exstk = -100.074492017623 | ecoaxstk = 0 | edh = 37.9355504058493 | epot = -1017.29664477495 | etot = -754.527385316237
+15400  ekin = 140.750487856475 |  erot = 146.098422535746 | edyn = 286.848910392221 | ebond = 37.4945171882227 | eexcv = 0.0189895238374495 | estk = -850.035074352258 | ehbond = -153.058963206477 | exstk = -117.482912954003 | ecoaxstk = 0 | edh = 37.6964144819946 | epot = -1045.36702931868 | etot = -758.518118926463
+15500  ekin = 124.535653588743 |  erot = 131.102091524607 | edyn = 255.63774511335 | ebond = 44.4487239540702 | eexcv = 0 | estk = -853.882802808236 | ehbond = -151.317403223296 | exstk = -98.8549118833434 | ecoaxstk = 0 | edh = 37.7504718069377 | epot = -1021.85592215387 | etot = -766.218177040517
+15600  ekin = 141.85197470649 |  erot = 131.662134948717 | edyn = 273.514109655207 | ebond = 58.3247478887343 | eexcv = 0 | estk = -857.825696245607 | ehbond = -155.64764102315 | exstk = -100.476097193879 | ecoaxstk = 0 | edh = 37.6636130271241 | epot = -1017.96107354678 | etot = -744.446963891571
+15700  ekin = 130.237448495111 |  erot = 118.863155585452 | edyn = 249.100604080563 | ebond = 46.2005074147099 | eexcv = 0 | estk = -851.466780380888 | ehbond = -161.982391541776 | exstk = -109.248963701085 | ecoaxstk = 0 | edh = 37.2599560145742 | epot = -1039.23767219446 | etot = -790.137068113901
+15800  ekin = 134.895261108336 |  erot = 137.540881423672 | edyn = 272.436142532008 | ebond = 41.6692035276121 | eexcv = 0 | estk = -867.590067639542 | ehbond = -169.779598467875 | exstk = -98.4410051465815 | ecoaxstk = 0 | edh = 36.4815119245664 | epot = -1057.65995580182 | etot = -785.223813269811
+15900  ekin = 133.748095820546 |  erot = 142.693481271385 | edyn = 276.441577091931 | ebond = 38.53471632161 | eexcv = 0 | estk = -867.124459640237 | ehbond = -150.301077340668 | exstk = -112.160496734997 | ecoaxstk = 0 | edh = 35.1910366753803 | epot = -1055.86028071891 | etot = -779.418703626981
+16000  ekin = 131.549868956944 |  erot = 134.232157039391 | edyn = 265.782025996335 | ebond = 42.4843982123067 | eexcv = 0 | estk = -842.014119829649 | ehbond = -155.423063119941 | exstk = -118.867594253008 | ecoaxstk = 0 | edh = 35.0304184653628 | epot = -1038.78996052493 | etot = -773.007934528594
+16100  ekin = 134.31175550285 |  erot = 131.510969121773 | edyn = 265.822724624623 | ebond = 42.4619307979182 | eexcv = 0 | estk = -855.739466031303 | ehbond = -148.160530011786 | exstk = -117.581688847038 | ecoaxstk = 0 | edh = 35.6961222920182 | epot = -1043.32363180019 | etot = -777.500907175567
+16200  ekin = 141.133228212601 |  erot = 143.690831385875 | edyn = 284.824059598477 | ebond = 43.709631362824 | eexcv = 0.141162314310114 | estk = -864.6849826057 | ehbond = -150.341753321623 | exstk = -116.328190244352 | ecoaxstk = 0 | edh = 35.0713332860206 | epot = -1052.43279920852 | etot = -767.608739610044
+16300  ekin = 127.969704760807 |  erot = 147.483948136066 | edyn = 275.453652896873 | ebond = 34.0044144728838 | eexcv = 0 | estk = -842.018792631793 | ehbond = -156.754548845804 | exstk = -103.85963203537 | ecoaxstk = 0 | edh = 35.194576973646 | epot = -1033.43398206644 | etot = -757.980329169564
+16400  ekin = 131.862733245293 |  erot = 135.401369376909 | edyn = 267.264102622202 | ebond = 42.0071324304464 | eexcv = 0 | estk = -849.365784179575 | ehbond = -134.809045636791 | exstk = -120.773675507425 | ecoaxstk = 0 | edh = 35.2772997317035 | epot = -1027.66407316164 | etot = -760.39997053944
+16500  ekin = 142.264203685626 |  erot = 140.251257797569 | edyn = 282.515461483195 | ebond = 50.7406610931261 | eexcv = 0 | estk = -840.272135071424 | ehbond = -142.934837058213 | exstk = -120.517248479707 | ecoaxstk = 0 | edh = 35.2946440372029 | epot = -1017.68891547901 | etot = -735.17345399582
+16600  ekin = 139.362952280699 |  erot = 143.428064529385 | edyn = 282.791016810084 | ebond = 49.2870527704486 | eexcv = 0 | estk = -865.091100186897 | ehbond = -143.742854316931 | exstk = -111.215651705742 | ecoaxstk = 0 | edh = 34.9297592532177 | epot = -1035.8327941859 | etot = -753.04177737582
+16700  ekin = 140.768329619118 |  erot = 128.732455761205 | edyn = 269.500785380323 | ebond = 40.9602756051405 | eexcv = 0 | estk = -849.818199866373 | ehbond = -138.24569554199 | exstk = -123.59085654247 | ecoaxstk = 0 | edh = 34.6700847697283 | epot = -1036.02439157597 | etot = -766.523606195642
+16800  ekin = 136.166972816256 |  erot = 133.183113814107 | edyn = 269.350086630364 | ebond = 43.9127914795518 | eexcv = 0 | estk = -846.18119971322 | ehbond = -157.829240057816 | exstk = -119.16169033274 | ecoaxstk = 0 | edh = 35.1866957951017 | epot = -1044.07264282912 | etot = -774.722556198758
+16900  ekin = 151.599593585894 |  erot = 135.415627560097 | edyn = 287.015221145992 | ebond = 36.7900733530421 | eexcv = 0 | estk = -840.486302076801 | ehbond = -166.557257219685 | exstk = -110.614750389487 | ecoaxstk = 0 | edh = 35.5254908575702 | epot = -1045.34274547536 | etot = -758.327524329369
+17000  ekin = 152.275241521511 |  erot = 140.2374891148 | edyn = 292.512730636311 | ebond = 36.2490647083797 | eexcv = 0 | estk = -838.868102081242 | ehbond = -157.480095434055 | exstk = -118.372650682505 | ecoaxstk = 0 | edh = 35.2051102072921 | epot = -1043.26667328213 | etot = -750.75394264582
+17100  ekin = 138.21216107044 |  erot = 140.779271278151 | edyn = 278.991432348591 | ebond = 43.3792225415156 | eexcv = 0 | estk = -826.734101445468 | ehbond = -155.19107332221 | exstk = -121.750820630992 | ecoaxstk = 0 | edh = 34.6982066500459 | epot = -1025.59856620711 | etot = -746.607133858518
+17200  ekin = 148.214871613626 |  erot = 133.773338980646 | edyn = 281.988210594272 | ebond = 40.6345922930009 | eexcv = 0 | estk = -842.184586246616 | ehbond = -155.818801987857 | exstk = -128.599993393162 | ecoaxstk = 0 | edh = 34.7462810497509 | epot = -1051.22250828488 | etot = -769.23429769061
+17300  ekin = 122.898460786354 |  erot = 132.358512778066 | edyn = 255.256973564421 | ebond = 40.336136679567 | eexcv = 0.346748576039936 | estk = -852.116740277677 | ehbond = -155.645618340558 | exstk = -124.969531658899 | ecoaxstk = 0 | edh = 34.7943654568536 | epot = -1057.25463956467 | etot = -801.997666000253
+17400  ekin = 136.915832184017 |  erot = 131.956025261938 | edyn = 268.871857445955 | ebond = 39.7043756413423 | eexcv = 0 | estk = -841.542696153968 | ehbond = -156.447761243107 | exstk = -128.456343704264 | ecoaxstk = 0 | edh = 35.3470975047703 | epot = -1051.39532795523 | etot = -782.523470509272
+17500  ekin = 141.276100102907 |  erot = 129.242162575407 | edyn = 270.518262678314 | ebond = 33.529273980156 | eexcv = 0 | estk = -839.870704833912 | ehbond = -146.159326524788 | exstk = -126.712303007346 | ecoaxstk = 0 | edh = 35.7325523321181 | epot = -1043.48050805377 | etot = -772.962245375458
+17600  ekin = 148.918934412014 |  erot = 126.978228487929 | edyn = 275.897162899943 | ebond = 43.7099843162876 | eexcv = 0 | estk = -860.711073751313 | ehbond = -152.543560723592 | exstk = -126.660013265485 | ecoaxstk = 0 | edh = 35.4218049426141 | epot = -1060.78285848149 | etot = -784.885695581545
+17700  ekin = 148.592435085929 |  erot = 140.17595731182 | edyn = 288.76839239775 | ebond = 39.176540028824 | eexcv = 0 | estk = -853.739237732609 | ehbond = -168.237518453119 | exstk = -120.775875915045 | ecoaxstk = 0 | edh = 35.8180650008238 | epot = -1067.75802707113 | etot = -778.989634673376
+17800  ekin = 132.433734109907 |  erot = 131.066619330685 | edyn = 263.500353440592 | ebond = 32.9314936425828 | eexcv = 0 | estk = -840.232192823618 | ehbond = -157.397556909974 | exstk = -122.546995240604 | ecoaxstk = 0 | edh = 36.4565814176311 | epot = -1050.78866991398 | etot = -787.28831647339
+17900  ekin = 133.987385886275 |  erot = 139.480816997597 | edyn = 273.468202883872 | ebond = 39.5545524253926 | eexcv = 0 | estk = -850.842684930828 | ehbond = -170.058060846494 | exstk = -128.960661703143 | ecoaxstk = 0 | edh = 35.8374669428193 | epot = -1074.46938811225 | etot = -801.001185228381
+18000  ekin = 141.264711024889 |  erot = 133.320507285768 | edyn = 274.585218310657 | ebond = 38.8647618446789 | eexcv = 0 | estk = -850.640371914635 | ehbond = -166.650281684744 | exstk = -136.405944253961 | ecoaxstk = 0 | edh = 35.3069347422496 | epot = -1079.52490126641 | etot = -804.939682955754
+18100  ekin = 110.555892130762 |  erot = 122.605579935913 | edyn = 233.161472066675 | ebond = 48.1815746999184 | eexcv = 0 | estk = -815.058748570217 | ehbond = -177.831594487009 | exstk = -127.382191423962 | ecoaxstk = 0 | edh = 34.1139775539921 | epot = -1037.97698222728 | etot = -804.815510160603
+18200  ekin = 141.818314038432 |  erot = 127.297567680044 | edyn = 269.115881718476 | ebond = 42.9945076519814 | eexcv = 0 | estk = -847.03831449534 | ehbond = -167.054984724751 | exstk = -133.50935879438 | ecoaxstk = 0 | edh = 34.333626666947 | epot = -1070.27452369554 | etot = -801.158641977067
+18300  ekin = 117.666287423197 |  erot = 129.55786924024 | edyn = 247.224156663437 | ebond = 38.0138024688555 | eexcv = 0 | estk = -850.468230083861 | ehbond = -152.262160673854 | exstk = -123.574248147542 | ecoaxstk = 0 | edh = 34.9246042344509 | epot = -1053.36623220195 | etot = -806.142075538515
+18400  ekin = 141.854513514444 |  erot = 119.193381794327 | edyn = 261.047895308771 | ebond = 35.5022541656098 | eexcv = 0 | estk = -837.433176065658 | ehbond = -160.435820418224 | exstk = -129.989781444932 | ecoaxstk = 0 | edh = 34.8255100798931 | epot = -1057.53101368331 | etot = -796.483118374539
+18500  ekin = 111.331430857065 |  erot = 131.661379097891 | edyn = 242.992809954956 | ebond = 39.8537261608555 | eexcv = 0 | estk = -839.821445951758 | ehbond = -171.187965258395 | exstk = -116.692364986908 | ecoaxstk = 0 | edh = 34.8685174738349 | epot = -1052.97953256237 | etot = -809.986722607414
+18600  ekin = 133.511708591182 |  erot = 134.962923324336 | edyn = 268.474631915518 | ebond = 39.5488879484971 | eexcv = 0 | estk = -847.785708024433 | ehbond = -161.554789436458 | exstk = -128.159610701554 | ecoaxstk = 0 | edh = 34.791338624095 | epot = -1063.15988158985 | etot = -794.685249674335
+18700  ekin = 138.551598136891 |  erot = 122.533098940456 | edyn = 261.084697077347 | ebond = 42.8073927944975 | eexcv = 0 | estk = -852.887762503602 | ehbond = -156.882789745867 | exstk = -127.183326024709 | ecoaxstk = 0 | edh = 35.4122908087428 | epot = -1058.73419467094 | etot = -797.64949759359
+18800  ekin = 135.845975237079 |  erot = 124.177944261446 | edyn = 260.023919498524 | ebond = 42.3965544453931 | eexcv = 0 | estk = -848.478194846402 | ehbond = -161.746063854504 | exstk = -117.403061622642 | ecoaxstk = 0 | edh = 34.7202182036108 | epot = -1050.51054767454 | etot = -790.48662817602
+18900  ekin = 138.069549639969 |  erot = 140.662880133352 | edyn = 278.732429773321 | ebond = 48.8791805169586 | eexcv = 0 | estk = -838.490473088275 | ehbond = -171.119376122348 | exstk = -114.5428527026 | ecoaxstk = 0 | edh = 34.753489498645 | epot = -1040.52003189762 | etot = -761.787602124298
+19000  ekin = 153.846767402805 |  erot = 141.559729000805 | edyn = 295.40649640361 | ebond = 48.1237957114571 | eexcv = 0 | estk = -842.149025287013 | ehbond = -150.016152785227 | exstk = -126.297000012697 | ecoaxstk = 0 | edh = 35.0854224629577 | epot = -1035.25295991052 | etot = -739.846463506912
+19100  ekin = 137.334992828301 |  erot = 127.711895959281 | edyn = 265.046888787582 | ebond = 44.1668120248957 | eexcv = 0 | estk = -826.839640496087 | ehbond = -163.202204135062 | exstk = -113.073911052042 | ecoaxstk = 0 | edh = 36.0627874498761 | epot = -1022.88615620842 | etot = -757.839267420837
+19200  ekin = 134.765032169174 |  erot = 120.211735619634 | edyn = 254.976767788808 | ebond = 42.7339886915884 | eexcv = 0 | estk = -836.865864467104 | ehbond = -154.116690668599 | exstk = -107.551542159838 | ecoaxstk = 0 | edh = 36.3468488915811 | epot = -1019.45325971237 | etot = -764.476491923564
+19300  ekin = 139.217636260533 |  erot = 141.035308839952 | edyn = 280.252945100485 | ebond = 38.994362394074 | eexcv = 0 | estk = -834.306079992239 | ehbond = -148.52557837767 | exstk = -113.128927794974 | ecoaxstk = 0 | edh = 36.4734210909098 | epot = -1020.4928026799 | etot = -740.239857579414
+19400  ekin = 136.055744783982 |  erot = 138.219930359939 | edyn = 274.275675143921 | ebond = 42.9325032549396 | eexcv = 0 | estk = -824.499054287226 | ehbond = -157.067566294637 | exstk = -107.005507035318 | ecoaxstk = 0 | edh = 36.7955300290846 | epot = -1008.84409433316 | etot = -734.568419189237
+19500  ekin = 143.040361437992 |  erot = 132.905040706882 | edyn = 275.945402144875 | ebond = 34.6304314470916 | eexcv = 0 | estk = -841.065391870581 | ehbond = -140.769137918121 | exstk = -113.543658770841 | ecoaxstk = 0 | edh = 36.789884761464 | epot = -1023.95787235099 | etot = -748.012470206113
+19600  ekin = 133.256724133187 |  erot = 123.198653029197 | edyn = 256.455377162383 | ebond = 42.5475592494366 | eexcv = 0 | estk = -826.181212672244 | ehbond = -154.180937176267 | exstk = -116.204607160013 | ecoaxstk = 0 | edh = 36.6496674611649 | epot = -1017.36953029792 | etot = -760.914153135539
+19700  ekin = 140.788275950295 |  erot = 143.699542954466 | edyn = 284.487818904761 | ebond = 47.323391653859 | eexcv = 0.0660753092473289 | estk = -841.642179598635 | ehbond = -154.421795078346 | exstk = -114.878408027718 | ecoaxstk = 0 | edh = 36.5800655320427 | epot = -1026.97285020955 | etot = -742.48503130479
+19800  ekin = 136.112802583518 |  erot = 141.281900069065 | edyn = 277.394702652582 | ebond = 33.6157734388438 | eexcv = 0 | estk = -836.937645891714 | ehbond = -161.156937026036 | exstk = -106.83466386312 | ecoaxstk = 0 | edh = 36.3206801845967 | epot = -1034.99279315743 | etot = -757.598090504847
+19900  ekin = 120.707175456136 |  erot = 133.46715240599 | edyn = 254.174327862126 | ebond = 46.8385298904894 | eexcv = 0 | estk = -838.695781630789 | ehbond = -154.675554341474 | exstk = -109.095730035218 | ecoaxstk = 0 | edh = 36.5619503679043 | epot = -1019.06658574909 | etot = -764.892257886961
+20000  ekin = 133.952070170311 |  erot = 141.976713802843 | edyn = 275.928783973154 | ebond = 35.5836523721571 | eexcv = 0 | estk = -843.891365896236 | ehbond = -158.271140795027 | exstk = -117.636662844079 | ecoaxstk = 0 | edh = 35.9094413666302 | epot = -1048.30607579656 | etot = -772.377291823401
+20100  ekin = 131.314386745975 |  erot = 140.978722484402 | edyn = 272.293109230377 | ebond = 43.1528083696017 | eexcv = 0 | estk = -839.696761840473 | ehbond = -162.683880854884 | exstk = -114.953005194748 | ecoaxstk = 0 | edh = 35.6500051282151 | epot = -1038.53083439229 | etot = -766.23772516191
+20200  ekin = 129.467924052981 |  erot = 123.73805302062 | edyn = 253.2059770736 | ebond = 46.9127963291592 | eexcv = 0 | estk = -827.474179950927 | ehbond = -169.809917870581 | exstk = -116.620922689094 | ecoaxstk = 0 | edh = 35.0066055796944 | epot = -1031.98561860175 | etot = -778.779641528149
+20300  ekin = 136.67450733553 |  erot = 131.0239690692 | edyn = 267.69847640473 | ebond = 34.6881268430342 | eexcv = 0 | estk = -836.806000633176 | ehbond = -165.370117735406 | exstk = -115.055184566299 | ecoaxstk = 0 | edh = 34.7405563602378 | epot = -1047.80261973161 | etot = -780.104143326879
+20400  ekin = 136.728319697635 |  erot = 133.093237682324 | edyn = 269.821557379959 | ebond = 35.4255634505748 | eexcv = 0 | estk = -841.324689695864 | ehbond = -160.574642886599 | exstk = -114.478756251891 | ecoaxstk = 0 | edh = 35.0776776478893 | epot = -1045.87484773589 | etot = -776.053290355931
+20500  ekin = 128.088642346731 |  erot = 141.194108323028 | edyn = 269.282750669758 | ebond = 39.5435299945473 | eexcv = 0 | estk = -833.6458666412 | ehbond = -153.339025876312 | exstk = -111.094186106598 | ecoaxstk = 0 | edh = 34.0839784682479 | epot = -1024.45157016131 | etot = -755.168819491555
+20600  ekin = 134.612827177817 |  erot = 137.091804241354 | edyn = 271.704631419171 | ebond = 41.5119701153135 | eexcv = 0 | estk = -822.476096487151 | ehbond = -152.566380168506 | exstk = -102.770531738386 | ecoaxstk = 0 | edh = 33.5524341606596 | epot = -1002.74860411807 | etot = -731.043972698898
+20700  ekin = 140.40532316018 |  erot = 143.088947040432 | edyn = 283.494270200611 | ebond = 36.8831521243939 | eexcv = 0 | estk = -817.022565020932 | ehbond = -171.679971759777 | exstk = -118.694432066304 | ecoaxstk = 0 | edh = 32.7449755359029 | epot = -1037.76884118672 | etot = -754.274570986105
+20800  ekin = 130.749044804074 |  erot = 129.7323144544 | edyn = 260.481359258474 | ebond = 45.8727533382761 | eexcv = 0 | estk = -820.810798526053 | ehbond = -165.119499255843 | exstk = -118.34382860025 | ecoaxstk = 0 | edh = 32.9215588291444 | epot = -1025.47981421472 | etot = -764.998454956251
+20900  ekin = 134.354601779441 |  erot = 139.061123711087 | edyn = 273.415725490528 | ebond = 42.6430958502769 | eexcv = 0 | estk = -825.582474654815 | ehbond = -163.420062756208 | exstk = -123.983500964423 | ecoaxstk = 0 | edh = 33.0199466491787 | epot = -1037.32299587599 | etot = -763.907270385462
+21000  ekin = 132.338615991824 |  erot = 135.488927950875 | edyn = 267.827543942698 | ebond = 45.6561518825799 | eexcv = 0 | estk = -826.650171813538 | ehbond = -175.397834787752 | exstk = -106.289982468358 | ecoaxstk = 0 | edh = 33.995221003587 | epot = -1028.68661618348 | etot = -760.859072240783
+21100  ekin = 129.188857112434 |  erot = 122.478362616287 | edyn = 251.66721972872 | ebond = 49.6952518949895 | eexcv = 0 | estk = -813.257498412792 | ehbond = -175.363481862347 | exstk = -107.731305496463 | ecoaxstk = 0 | edh = 34.4490158548443 | epot = -1012.20801802177 | etot = -760.540798293047
+21200  ekin = 136.750956092438 |  erot = 130.021641593944 | edyn = 266.772597686382 | ebond = 34.1794981118865 | eexcv = 0 | estk = -808.87456357268 | ehbond = -175.906666805702 | exstk = -110.501569972234 | ecoaxstk = 0 | edh = 34.3821575671869 | epot = -1026.72114467154 | etot = -759.948546985161
+21300  ekin = 133.092166349798 |  erot = 149.28967692058 | edyn = 282.381843270379 | ebond = 44.9160820173602 | eexcv = 0 | estk = -825.391157704028 | ehbond = -178.295572882024 | exstk = -109.494953577479 | ecoaxstk = 0 | edh = 34.1766989779629 | epot = -1034.08890316821 | etot = -751.707059897829
+21400  ekin = 130.339113484176 |  erot = 132.524929139247 | edyn = 262.864042623423 | ebond = 35.7732108548904 | eexcv = 0 | estk = -829.164806360487 | ehbond = -174.740437771559 | exstk = -110.733115895611 | ecoaxstk = 0 | edh = 34.3907846068149 | epot = -1044.47436456595 | etot = -781.610321942528
+21500  ekin = 128.688063189749 |  erot = 153.314567660168 | edyn = 282.002630849917 | ebond = 45.1495421575628 | eexcv = 0 | estk = -830.237907983528 | ehbond = -193.712157207803 | exstk = -109.826598266936 | ecoaxstk = 0 | edh = 35.3980657098009 | epot = -1053.2290555909 | etot = -771.226424740986
+21600  ekin = 139.132851096938 |  erot = 143.26702917077 | edyn = 282.399880267708 | ebond = 38.3207265833114 | eexcv = 0 | estk = -829.854848542653 | ehbond = -184.46235679592 | exstk = -116.676939065379 | ecoaxstk = 0 | edh = 34.7788404601155 | epot = -1057.89457736053 | etot = -775.494697092818
+21700  ekin = 121.807759462637 |  erot = 139.389869945465 | edyn = 261.197629408101 | ebond = 42.7130712362608 | eexcv = 0 | estk = -804.994018350736 | ehbond = -192.5066936756 | exstk = -118.026184507453 | ecoaxstk = 0 | edh = 34.4907804268601 | epot = -1038.32304487067 | etot = -777.125415462567
+21800  ekin = 131.681625446799 |  erot = 142.277284737767 | edyn = 273.958910184566 | ebond = 42.4304152031368 | eexcv = 0 | estk = -821.898959621338 | ehbond = -198.848518144335 | exstk = -115.859057817632 | ecoaxstk = 0 | edh = 34.0151338839506 | epot = -1060.16098649622 | etot = -786.202076311652
+21900  ekin = 133.329269805232 |  erot = 148.980270457826 | edyn = 282.309540263058 | ebond = 48.2835403936837 | eexcv = 0.0905927556857942 | estk = -820.328203609147 | ehbond = -189.945960467704 | exstk = -122.840031915577 | ecoaxstk = 0 | edh = 33.3293652331433 | epot = -1051.41069760992 | etot = -769.101157346857
+22000  ekin = 137.818375270316 |  erot = 137.88426575015 | edyn = 275.702641020466 | ebond = 39.2924157156603 | eexcv = 0 | estk = -821.529166216642 | ehbond = -181.267861073344 | exstk = -122.040856578 | ecoaxstk = 0 | edh = 33.2915376116188 | epot = -1052.25393054071 | etot = -776.551289520241
+22100  ekin = 130.574477254633 |  erot = 141.945618685768 | edyn = 272.520095940401 | ebond = 42.6441318807566 | eexcv = 0 | estk = -804.810317851025 | ehbond = -188.403370934263 | exstk = -128.770940484318 | ecoaxstk = 0 | edh = 32.5355725896767 | epot = -1046.80492479917 | etot = -774.284828858771
+22200  ekin = 150.354244317167 |  erot = 131.596882577598 | edyn = 281.951126894764 | ebond = 41.6917974610474 | eexcv = 0 | estk = -824.914167543504 | ehbond = -192.920397479888 | exstk = -125.30123159288 | ecoaxstk = 0 | edh = 33.2089299141755 | epot = -1068.23506924105 | etot = -786.283942346286
+22300  ekin = 134.130600925817 |  erot = 136.896513743898 | edyn = 271.027114669715 | ebond = 45.3426965764982 | eexcv = 0 | estk = -811.026219008683 | ehbond = -194.797999263295 | exstk = -115.270458456976 | ecoaxstk = 0 | edh = 34.090177281577 | epot = -1041.66180287088 | etot = -770.634688201164
+22400  ekin = 147.11656357147 |  erot = 116.531358800296 | edyn = 263.647922371765 | ebond = 37.450645587995 | eexcv = 0 | estk = -828.003169096392 | ehbond = -187.305074636268 | exstk = -118.53737300694 | ecoaxstk = 0 | edh = 33.9902272047114 | epot = -1062.40474394689 | etot = -798.756821575128
+22500  ekin = 140.54620546516 |  erot = 134.145960410729 | edyn = 274.69216587589 | ebond = 35.920197919919 | eexcv = 0 | estk = -816.250810144274 | ehbond = -179.007562750228 | exstk = -124.060614770597 | ecoaxstk = 0 | edh = 34.6789330078438 | epot = -1048.71985673734 | etot = -774.027690861447
+22600  ekin = 119.531758581415 |  erot = 148.537057966679 | edyn = 268.068816548094 | ebond = 37.6702757006966 | eexcv = 0 | estk = -803.741160732914 | ehbond = -199.707439617724 | exstk = -121.139452233477 | ecoaxstk = 0 | edh = 34.4532718215496 | epot = -1052.46450506187 | etot = -784.395688513775
+22700  ekin = 142.336802299562 |  erot = 113.61842146753 | edyn = 255.955223767092 | ebond = 35.9717179208411 | eexcv = 0 | estk = -822.350662168045 | ehbond = -192.29281479497 | exstk = -131.770857559539 | ecoaxstk = 0 | edh = 33.8818188620108 | epot = -1076.5607977397 | etot = -820.60557397261
+22800  ekin = 118.965911348501 |  erot = 121.134531594072 | edyn = 240.100442942574 | ebond = 37.4892639585765 | eexcv = 0 | estk = -811.934321238592 | ehbond = -177.614159113397 | exstk = -128.801864722903 | ecoaxstk = 0 | edh = 33.142048325125 | epot = -1047.71903279119 | etot = -807.618589848617
+22900  ekin = 130.918068262402 |  erot = 123.613015876399 | edyn = 254.531084138801 | ebond = 41.5638329707342 | eexcv = 0 | estk = -834.855475368204 | ehbond = -187.887082566305 | exstk = -135.504103331455 | ecoaxstk = 0 | edh = 32.8972891298159 | epot = -1083.78553916541 | etot = -829.254455026613
+23000  ekin = 125.227162443298 |  erot = 134.341163418623 | edyn = 259.568325861921 | ebond = 44.5991372090087 | eexcv = 0 | estk = -812.190024051142 | ehbond = -194.79305989688 | exstk = -135.127911254525 | ecoaxstk = 0 | edh = 32.6846493146351 | epot = -1064.8272086789 | etot = -805.258882816983
+23100  ekin = 126.95834303125 |  erot = 126.796131895167 | edyn = 253.754474926417 | ebond = 44.3963358209969 | eexcv = 0 | estk = -815.604059646352 | ehbond = -186.722184256823 | exstk = -131.100696684356 | ecoaxstk = 0 | edh = 32.2176035139735 | epot = -1056.81300125256 | etot = -803.058526326143
+23200  ekin = 133.439617426753 |  erot = 133.268595095586 | edyn = 266.708212522339 | ebond = 39.90682211623 | eexcv = 0 | estk = -818.577836890927 | ehbond = -190.804638788603 | exstk = -131.215983214626 | ecoaxstk = 0 | edh = 32.5368848519049 | epot = -1068.15475192602 | etot = -801.446539403683
+23300  ekin = 119.966259657171 |  erot = 138.533699407764 | edyn = 258.499959064935 | ebond = 39.8450796866707 | eexcv = 0 | estk = -825.463624600249 | ehbond = -188.605442640926 | exstk = -126.124306013478 | ecoaxstk = 0 | edh = 34.2032684498794 | epot = -1066.1450251181 | etot = -807.645066053168
+23400  ekin = 140.137199007723 |  erot = 128.215489575103 | edyn = 268.352688582825 | ebond = 32.9902690134544 | eexcv = 0 | estk = -830.093677097201 | ehbond = -185.068010118405 | exstk = -127.239449380775 | ecoaxstk = 0 | edh = 34.6898855302578 | epot = -1074.72098205267 | etot = -806.368293469845
+23500  ekin = 130.667612282596 |  erot = 133.555246620871 | edyn = 264.222858903467 | ebond = 36.8189734260648 | eexcv = 0 | estk = -812.877227515911 | ehbond = -174.623938528005 | exstk = -129.152696562315 | ecoaxstk = 0 | edh = 35.0480349702577 | epot = -1044.78685420991 | etot = -780.563995306442
+23600  ekin = 128.016484001875 |  erot = 147.672176829085 | edyn = 275.68866083096 | ebond = 42.0703588036928 | eexcv = 0 | estk = -813.043199518553 | ehbond = -189.023073297289 | exstk = -119.756228791265 | ecoaxstk = 0 | edh = 34.938028791319 | epot = -1044.81411401209 | etot = -769.125453181135
+23700  ekin = 136.53680344058 |  erot = 150.253666854655 | edyn = 286.790470295235 | ebond = 45.6061781966869 | eexcv = 0 | estk = -806.782861539167 | ehbond = -181.435528666698 | exstk = -123.530828688351 | ecoaxstk = 0 | edh = 35.2855866764581 | epot = -1030.85745402107 | etot = -744.066983725835
+23800  ekin = 135.286956906631 |  erot = 133.936137941206 | edyn = 269.223094847836 | ebond = 43.5208951231495 | eexcv = 0 | estk = -814.638764987651 | ehbond = -183.373259693511 | exstk = -116.399174435448 | ecoaxstk = 0 | edh = 35.1604193959173 | epot = -1035.72988459754 | etot = -766.506789749706
+23900  ekin = 125.565193928228 |  erot = 128.133735361796 | edyn = 253.698929290024 | ebond = 39.0477763718261 | eexcv = 0 | estk = -805.130596669047 | ehbond = -190.396367428752 | exstk = -114.191212182153 | ecoaxstk = 0 | edh = 35.4632897312048 | epot = -1035.20711017692 | etot = -781.508180886898
+24000  ekin = 122.342395413039 |  erot = 125.409329378105 | edyn = 247.751724791144 | ebond = 47.3750601874349 | eexcv = 0 | estk = -820.506797662131 | ehbond = -192.079888623093 | exstk = -119.061970140407 | ecoaxstk = 0 | edh = 35.0395663235618 | epot = -1049.23402991463 | etot = -801.482305123491
+24100  ekin = 128.795322954594 |  erot = 134.787849674874 | edyn = 263.583172629468 | ebond = 41.1840147913478 | eexcv = 0 | estk = -838.154570419039 | ehbond = -190.277186854451 | exstk = -125.723243005339 | ecoaxstk = 0 | edh = 35.2805924857378 | epot = -1077.69039300174 | etot = -814.107220372276
+24200  ekin = 146.632069149869 |  erot = 129.610374447185 | edyn = 276.242443597054 | ebond = 44.6898071690663 | eexcv = 0 | estk = -836.709572146988 | ehbond = -190.277754761095 | exstk = -121.110666876148 | ecoaxstk = 0 | edh = 35.804922234417 | epot = -1067.60326438075 | etot = -791.360820783692
+24300  ekin = 123.940811589591 |  erot = 134.140789258574 | edyn = 258.081600848165 | ebond = 41.3066295112214 | eexcv = 0 | estk = -845.65263444007 | ehbond = -197.296581361237 | exstk = -127.951699413229 | ecoaxstk = 0 | edh = 35.2482454469458 | epot = -1094.34604025637 | etot = -836.264439408204
+24400  ekin = 131.707247924089 |  erot = 114.280335678256 | edyn = 245.987583602345 | ebond = 40.8356719496778 | eexcv = 0.528713058984456 | estk = -837.159582453919 | ehbond = -194.47684275389 | exstk = -122.648446517578 | ecoaxstk = 0 | edh = 35.0469820800867 | epot = -1077.87350463664 | etot = -831.885921034295
+24500  ekin = 133.28941527446 |  erot = 127.84415112654 | edyn = 261.133566401001 | ebond = 41.3302545897632 | eexcv = 0 | estk = -814.547727719076 | ehbond = -198.752495643931 | exstk = -120.708770511413 | ecoaxstk = 0 | edh = 35.2507285726793 | epot = -1057.42801071198 | etot = -796.294444310977
+24600  ekin = 119.485025312734 |  erot = 120.747023688793 | edyn = 240.232049001527 | ebond = 36.8853317382339 | eexcv = 0 | estk = -832.371574907253 | ehbond = -203.277731245775 | exstk = -116.453976171716 | ecoaxstk = 0 | edh = 35.430619593395 | epot = -1079.78733099311 | etot = -839.555281991588
+24700  ekin = 115.596985414884 |  erot = 122.491310305179 | edyn = 238.088295720063 | ebond = 39.3826197228697 | eexcv = 0.169894105752678 | estk = -827.662819502665 | ehbond = -184.497641124332 | exstk = -119.230886424514 | ecoaxstk = 0 | edh = 35.8066786132891 | epot = -1056.0321546096 | etot = -817.943858889536
+24800  ekin = 125.458372665969 |  erot = 139.356084410471 | edyn = 264.814457076439 | ebond = 36.3027556795292 | eexcv = 0 | estk = -834.331329417671 | ehbond = -198.6609003762 | exstk = -123.463236824637 | ecoaxstk = 0 | edh = 35.1835213611509 | epot = -1084.96918957783 | etot = -820.154732501388
+24900  ekin = 132.414930008821 |  erot = 140.954158217349 | edyn = 273.36908822617 | ebond = 36.6271262043618 | eexcv = 0 | estk = -830.592773768621 | ehbond = -188.320218615394 | exstk = -122.893137034104 | ecoaxstk = 0 | edh = 35.0172930383074 | epot = -1070.16171017545 | etot = -796.79262194928
+25000  ekin = 124.501708920905 |  erot = 121.68395337745 | edyn = 246.185662298355 | ebond = 44.2438082738506 | eexcv = 0 | estk = -832.144077686814 | ehbond = -195.069486918744 | exstk = -123.663819775167 | ecoaxstk = 0 | edh = 34.605799885469 | epot = -1072.02777622141 | etot = -825.842113923051
+25100  ekin = 113.964426520475 |  erot = 124.815117391104 | edyn = 238.779543911579 | ebond = 38.5540865720126 | eexcv = 0 | estk = -831.520461122234 | ehbond = -182.58675654988 | exstk = -121.558424855163 | ecoaxstk = 0 | edh = 34.177199466666 | epot = -1062.9343564886 | etot = -824.154812577019
+25200  ekin = 132.088035946791 |  erot = 130.750478484658 | edyn = 262.838514431449 | ebond = 44.4003570776895 | eexcv = 0 | estk = -817.76811190655 | ehbond = -187.938021907534 | exstk = -125.181526296081 | ecoaxstk = 0 | edh = 33.6881548684634 | epot = -1052.79914816401 | etot = -789.960633732563
+25300  ekin = 133.789100914027 |  erot = 130.238071847201 | edyn = 264.027172761228 | ebond = 44.7997209077522 | eexcv = 0 | estk = -840.753322236743 | ehbond = -181.998174586493 | exstk = -135.846794478981 | ecoaxstk = 0 | edh = 32.9218830137411 | epot = -1080.87668738072 | etot = -816.849514619496
+25400  ekin = 127.375212265603 |  erot = 140.555450362766 | edyn = 267.930662628369 | ebond = 48.8042847661164 | eexcv = 0.0844744648230408 | estk = -842.780325586131 | ehbond = -190.692564252612 | exstk = -126.398372465456 | ecoaxstk = 0 | edh = 33.3397443948529 | epot = -1077.64275867841 | etot = -809.712096050038
+25500  ekin = 118.916263424383 |  erot = 149.436389099355 | edyn = 268.352652523738 | ebond = 40.1578761162179 | eexcv = 0 | estk = -824.468116711407 | ehbond = -186.229243197589 | exstk = -124.453118852603 | ecoaxstk = 0 | edh = 33.9557501013507 | epot = -1061.03685254403 | etot = -792.684200020293
+25600  ekin = 127.750610714369 |  erot = 132.561524607769 | edyn = 260.312135322138 | ebond = 40.171809206368 | eexcv = 0 | estk = -834.990616153206 | ehbond = -196.781810047832 | exstk = -121.299590272206 | ecoaxstk = 0 | edh = 34.7176846182927 | epot = -1078.18252264858 | etot = -817.870387326447
+25700  ekin = 122.160308218578 |  erot = 113.805251700584 | edyn = 235.965559919161 | ebond = 46.1180311263966 | eexcv = 0 | estk = -836.270361946747 | ehbond = -187.830682177181 | exstk = -122.335159289427 | ecoaxstk = 0 | edh = 36.0376644240226 | epot = -1064.28050786294 | etot = -828.314947943774
+25800  ekin = 122.644130096223 |  erot = 138.528070482254 | edyn = 261.172200578477 | ebond = 44.8396548691395 | eexcv = 0 | estk = -836.028793733317 | ehbond = -200.325201540774 | exstk = -124.715975823968 | ecoaxstk = 0 | edh = 35.9635940507156 | epot = -1080.2667221782 | etot = -819.094521599727
+25900  ekin = 140.243922256467 |  erot = 131.485074924322 | edyn = 271.728997180789 | ebond = 40.4937276786268 | eexcv = 0 | estk = -834.416573634033 | ehbond = -195.461323597818 | exstk = -125.926169536661 | ecoaxstk = 0 | edh = 35.2647362471902 | epot = -1080.0456028427 | etot = -808.316605661907
+26000  ekin = 125.877205565101 |  erot = 122.043777059811 | edyn = 247.920982624912 | ebond = 38.9890516259155 | eexcv = 0.519773147162284 | estk = -830.884313451493 | ehbond = -178.3959863542 | exstk = -134.586291457916 | ecoaxstk = 0 | edh = 35.3142314193418 | epot = -1069.04353507119 | etot = -821.122552446278
+26100  ekin = 144.279148626968 |  erot = 143.875679230837 | edyn = 288.154827857805 | ebond = 45.8718508515091 | eexcv = 0 | estk = -841.930101652172 | ehbond = -188.994670837603 | exstk = -126.106699325858 | ecoaxstk = 0 | edh = 34.9759105843879 | epot = -1076.18371037973 | etot = -788.02888252193
+26200  ekin = 124.008289808098 |  erot = 138.990417043073 | edyn = 262.998706851171 | ebond = 32.5403594562875 | eexcv = 0 | estk = -839.493652285774 | ehbond = -181.457405873489 | exstk = -133.710204900139 | ecoaxstk = 0 | edh = 33.9908831657583 | epot = -1088.13002043736 | etot = -825.131313586185
+26300  ekin = 135.301861243212 |  erot = 144.626457478614 | edyn = 279.928318721825 | ebond = 29.5900218381623 | eexcv = 0 | estk = -838.63914082603 | ehbond = -183.050775604986 | exstk = -128.473746287542 | ecoaxstk = 0 | edh = 34.3756888985016 | epot = -1086.19795198189 | etot = -806.269633260069
+26400  ekin = 133.014745998391 |  erot = 123.376757089943 | edyn = 256.391503088334 | ebond = 43.1331491463795 | eexcv = 0 | estk = -824.059449735362 | ehbond = -186.148528509247 | exstk = -118.583147146448 | ecoaxstk = 0 | edh = 35.0294739612362 | epot = -1050.62850228344 | etot = -794.236999195108
+26500  ekin = 142.519970208201 |  erot = 135.522837383696 | edyn = 278.042807591897 | ebond = 32.6048618656483 | eexcv = 0 | estk = -811.769836925811 | ehbond = -185.053416337992 | exstk = -139.081829012809 | ecoaxstk = 0 | edh = 33.8360068188254 | epot = -1069.46421359214 | etot = -791.42140600024
+26600  ekin = 143.736429159354 |  erot = 142.928468495622 | edyn = 286.664897654976 | ebond = 42.4169061495346 | eexcv = 0 | estk = -840.592197154656 | ehbond = -172.787706241776 | exstk = -127.09202687103 | ecoaxstk = 0 | edh = 34.7021474374827 | epot = -1063.35287668044 | etot = -776.687979025469
+26700  ekin = 153.300358796334 |  erot = 128.328825191851 | edyn = 281.629183988184 | ebond = 40.2794548653653 | eexcv = 0 | estk = -829.463155500618 | ehbond = -181.178296120794 | exstk = -127.552886256377 | ecoaxstk = 0 | edh = 35.6674930745724 | epot = -1062.24738993785 | etot = -780.618205949666
+26800  ekin = 137.961627532416 |  erot = 145.916327325462 | edyn = 283.877954857878 | ebond = 43.5801800305499 | eexcv = 0 | estk = -836.750705222266 | ehbond = -187.234284703555 | exstk = -125.894266147593 | ecoaxstk = 0 | edh = 35.1044776649867 | epot = -1071.19459837788 | etot = -787.31664352
+26900  ekin = 136.01052179223 |  erot = 141.699755185911 | edyn = 277.710276978141 | ebond = 33.5307948179095 | eexcv = 0 | estk = -807.452828655775 | ehbond = -187.675927389253 | exstk = -132.718555509924 | ecoaxstk = 0 | edh = 35.6188671013381 | epot = -1058.6976496357 | etot = -780.987372657563
+27000  ekin = 141.436065796623 |  erot = 126.184080187054 | edyn = 267.620145983677 | ebond = 41.9392296457395 | eexcv = 0 | estk = -815.283095220945 | ehbond = -206.830321812072 | exstk = -129.715665587985 | ecoaxstk = 0 | edh = 35.3879292286746 | epot = -1074.50192374659 | etot = -806.881777762911
+27100  ekin = 129.721508733905 |  erot = 125.668346867618 | edyn = 255.389855601523 | ebond = 38.3391393021843 | eexcv = 0 | estk = -833.129990060508 | ehbond = -187.472983255487 | exstk = -128.277011730393 | ecoaxstk = 0 | edh = 36.3505991631671 | epot = -1074.19024658104 | etot = -818.800390979514
+27200  ekin = 134.053748872614 |  erot = 135.615050205086 | edyn = 269.6687990777 | ebond = 45.9030128586412 | eexcv = 0 | estk = -826.008649979791 | ehbond = -196.908892135364 | exstk = -126.683312193448 | ecoaxstk = 0 | edh = 36.0339836030071 | epot = -1067.66385784695 | etot = -797.995058769255
+27300  ekin = 118.517034281608 |  erot = 144.176685903099 | edyn = 262.693720184706 | ebond = 44.5867311364038 | eexcv = 0 | estk = -808.544307362454 | ehbond = -185.130768515564 | exstk = -123.68399515008 | ecoaxstk = 0 | edh = 35.8323330620059 | epot = -1036.94000682969 | etot = -774.246286644983
+27400  ekin = 131.460582818932 |  erot = 129.357223020731 | edyn = 260.817805839663 | ebond = 42.8637983086087 | eexcv = 0 | estk = -815.095251960015 | ehbond = -194.133710588943 | exstk = -113.124966924497 | ecoaxstk = 0 | edh = 35.6839453560576 | epot = -1043.80618580879 | etot = -782.988379969126
+27500  ekin = 126.512571656078 |  erot = 146.82205358368 | edyn = 273.334625239758 | ebond = 44.760217968209 | eexcv = 0 | estk = -842.443362714284 | ehbond = -184.802133739256 | exstk = -129.67910997553 | ecoaxstk = 0 | edh = 34.7459693030986 | epot = -1077.41841915776 | etot = -804.083793918005
+27600  ekin = 141.053467888512 |  erot = 118.663186842697 | edyn = 259.716654731209 | ebond = 36.4455442963849 | eexcv = 0 | estk = -840.698317832358 | ehbond = -189.45499030109 | exstk = -120.795582025698 | ecoaxstk = 0 | edh = 34.3381102502556 | epot = -1080.16523561251 | etot = -820.448580881296
+27700  ekin = 133.703609264355 |  erot = 117.12443762752 | edyn = 250.828046891875 | ebond = 44.3828970372385 | eexcv = 0 | estk = -835.809297234747 | ehbond = -198.658453291746 | exstk = -122.78374025546 | ecoaxstk = 0 | edh = 34.3286817245743 | epot = -1078.53991202014 | etot = -827.711865128266
+27800  ekin = 118.643491196256 |  erot = 149.36727464143 | edyn = 268.010765837686 | ebond = 40.5785195175177 | eexcv = 0.385579022206169 | estk = -834.745364802669 | ehbond = -185.083200146005 | exstk = -138.357806870771 | ecoaxstk = 0 | edh = 33.6574701098005 | epot = -1083.56480316992 | etot = -815.554037332235
+27900  ekin = 126.267279919481 |  erot = 129.172462100563 | edyn = 255.439742020044 | ebond = 41.5378826341286 | eexcv = 0 | estk = -841.854555220294 | ehbond = -203.729112614256 | exstk = -127.097071513371 | ecoaxstk = 0 | edh = 33.9006102936616 | epot = -1097.24224642013 | etot = -841.802504400087
+28000  ekin = 127.559534491158 |  erot = 118.080769817255 | edyn = 245.640304308413 | ebond = 39.6680235335651 | eexcv = 0 | estk = -822.274578753572 | ehbond = -196.977660214594 | exstk = -127.655073690077 | ecoaxstk = 0 | edh = 33.9345996849596 | epot = -1073.30468943972 | etot = -827.664385131305
+28100  ekin = 112.364859759034 |  erot = 128.001316655452 | edyn = 240.366176414486 | ebond = 36.1670380788522 | eexcv = 0 | estk = -823.798713754283 | ehbond = -189.503252658536 | exstk = -127.183438061049 | ecoaxstk = 0 | edh = 33.7355647398851 | epot = -1070.58280165513 | etot = -830.216625240645
+28200  ekin = 126.603572279963 |  erot = 129.539234066104 | edyn = 256.142806346066 | ebond = 44.6205480777939 | eexcv = 0 | estk = -832.662494613977 | ehbond = -191.446259997142 | exstk = -121.516559387608 | ecoaxstk = 0 | edh = 34.2336673362268 | epot = -1066.77109858471 | etot = -810.628292238639
+28300  ekin = 129.123139174041 |  erot = 118.925005247788 | edyn = 248.04814442183 | ebond = 34.750413759617 | eexcv = 0 | estk = -814.6620677018 | ehbond = -185.668563810952 | exstk = -126.110399006462 | ecoaxstk = 0 | edh = 33.8359988632963 | epot = -1057.8546178963 | etot = -809.806473474471
+28400  ekin = 138.851587288377 |  erot = 153.616498901313 | edyn = 292.46808618969 | ebond = 45.0010208457628 | eexcv = 0 | estk = -842.641427655967 | ehbond = -186.188627791323 | exstk = -131.409168068152 | ecoaxstk = 0 | edh = 33.8491135794789 | epot = -1081.3890890902 | etot = -788.921002900509
+28500  ekin = 118.51963442289 |  erot = 137.603235895011 | edyn = 256.122870317901 | ebond = 41.4215009845361 | eexcv = 0.0363683965403067 | estk = -828.78164812076 | ehbond = -184.827774256781 | exstk = -122.932119551742 | ecoaxstk = 0 | edh = 34.1497996658883 | epot = -1060.93387288232 | etot = -804.811002564416
+28600  ekin = 122.020186700379 |  erot = 126.744847931732 | edyn = 248.765034632111 | ebond = 35.8221206173912 | eexcv = 0 | estk = -846.563203100133 | ehbond = -178.750162214224 | exstk = -116.123490638285 | ecoaxstk = 0 | edh = 34.590917607168 | epot = -1071.02381772808 | etot = -822.258783095972
+28700  ekin = 137.399323987666 |  erot = 129.877266929023 | edyn = 267.276590916689 | ebond = 43.2274804048079 | eexcv = 0 | estk = -828.39062944673 | ehbond = -194.232350488447 | exstk = -131.217262686282 | ecoaxstk = 0 | edh = 34.4405937871932 | epot = -1076.17216842946 | etot = -808.895577512768
+28800  ekin = 131.555490520366 |  erot = 121.40538088233 | edyn = 252.960871402697 | ebond = 39.0511731649745 | eexcv = 0 | estk = -829.874514134644 | ehbond = -193.386812995736 | exstk = -126.617002714112 | ecoaxstk = 0 | edh = 34.8190956362259 | epot = -1076.00806104329 | etot = -823.047189640595
+28900  ekin = 128.89855667328 |  erot = 139.142937018911 | edyn = 268.041493692191 | ebond = 42.086803134189 | eexcv = 0 | estk = -832.270337282084 | ehbond = -198.621466853308 | exstk = -125.224306065668 | ecoaxstk = 0 | edh = 34.5633309196941 | epot = -1079.46597614718 | etot = -811.424482454986
+29000  ekin = 129.26304625794 |  erot = 126.499211630488 | edyn = 255.762257888427 | ebond = 48.5822702529826 | eexcv = 0 | estk = -829.53731068679 | ehbond = -203.868893981737 | exstk = -126.668347211251 | ecoaxstk = 0 | edh = 35.2245351942246 | epot = -1076.26774643257 | etot = -820.505488544144
+29100  ekin = 119.351405633546 |  erot = 138.202535730079 | edyn = 257.553941363625 | ebond = 49.7802554317368 | eexcv = 0 | estk = -816.651923587142 | ehbond = -198.559771781549 | exstk = -129.192403509974 | ecoaxstk = 0 | edh = 35.0767661775016 | epot = -1059.54707726943 | etot = -801.993135905801
+29200  ekin = 134.720902295683 |  erot = 117.620507043259 | edyn = 252.341409338943 | ebond = 38.4418270213868 | eexcv = 0.00725254521474269 | estk = -821.016544771241 | ehbond = -187.728959356606 | exstk = -129.717600046408 | ecoaxstk = 0 | edh = 35.2624831714182 | epot = -1064.75154143624 | etot = -812.410132097294
+29300  ekin = 136.327365875196 |  erot = 130.255321976525 | edyn = 266.582687851721 | ebond = 35.4434317852191 | eexcv = 0 | estk = -818.639706877927 | ehbond = -195.308999612973 | exstk = -132.899093021663 | ecoaxstk = 0 | edh = 34.5569315052923 | epot = -1076.84743622205 | etot = -810.26474837033
+29400  ekin = 125.028545882509 |  erot = 131.340094459108 | edyn = 256.368640341616 | ebond = 32.1320133565402 | eexcv = 0 | estk = -835.047551759304 | ehbond = -205.534930192272 | exstk = -121.533180312414 | ecoaxstk = 0 | edh = 34.2273639601002 | epot = -1095.75628494735 | etot = -839.387644605734
+29500  ekin = 120.632389919637 |  erot = 138.666031804434 | edyn = 259.298421724071 | ebond = 39.4173705285303 | eexcv = 0 | estk = -838.640279097745 | ehbond = -198.677855572863 | exstk = -129.952847731485 | ecoaxstk = 0 | edh = 34.0020057633562 | epot = -1093.85160611021 | etot = -834.553184386136
+29600  ekin = 122.660384631737 |  erot = 123.428680200889 | edyn = 246.089064832626 | ebond = 40.7470024975601 | eexcv = 0 | estk = -824.363879634119 | ehbond = -214.796745239122 | exstk = -130.266318483883 | ecoaxstk = 0 | edh = 34.0559210538414 | epot = -1094.62401980572 | etot = -848.534954973097
+29700  ekin = 110.841673390303 |  erot = 119.009363505938 | edyn = 229.851036896241 | ebond = 37.9173390603763 | eexcv = 1.72716479298142 | estk = -818.568702893596 | ehbond = -211.236429136216 | exstk = -127.930272925715 | ecoaxstk = 0 | edh = 33.5878324003255 | epot = -1084.50306870184 | etot = -854.652031805602
+29800  ekin = 120.504708609828 |  erot = 119.904196235821 | edyn = 240.408904845649 | ebond = 40.0830631097972 | eexcv = 0 | estk = -840.651391919079 | ehbond = -207.538141789036 | exstk = -132.992713129833 | ecoaxstk = 0 | edh = 33.6002987403471 | epot = -1107.4988849878 | etot = -867.089980142154
+29900  ekin = 132.974020064737 |  erot = 118.467137484436 | edyn = 251.441157549173 | ebond = 36.0420589284991 | eexcv = 0.080304438151949 | estk = -842.339421148322 | ehbond = -200.777724198542 | exstk = -122.390833033876 | ecoaxstk = 0 | edh = 34.0939850089272 | epot = -1095.29163000516 | etot = -843.850472455988
+30000  ekin = 139.8701192929 |  erot = 143.021333404908 | edyn = 282.891452697809 | ebond = 37.4207795523151 | eexcv = 0 | estk = -825.270492417134 | ehbond = -229.4928909682 | exstk = -122.225438077811 | ecoaxstk = 0 | edh = 33.4690389061969 | epot = -1106.09900300463 | etot = -823.207550306824
+30100  ekin = 135.795617547398 |  erot = 148.098949299939 | edyn = 283.894566847337 | ebond = 40.4879637190956 | eexcv = 0.339109237434011 | estk = -820.41197931265 | ehbond = -238.950115286401 | exstk = -123.678899843211 | ecoaxstk = 0 | edh = 33.5658000469382 | epot = -1108.64812143879 | etot = -824.753554591457
+30200  ekin = 144.295435752591 |  erot = 132.941460334461 | edyn = 277.236896087052 | ebond = 36.6177688972924 | eexcv = 0 | estk = -814.324678251359 | ehbond = -232.048499600854 | exstk = -128.090916648561 | ecoaxstk = 0 | edh = 33.9725766557472 | epot = -1103.87374894774 | etot = -826.636852860683
+30300  ekin = 133.712584916559 |  erot = 123.841697239485 | edyn = 257.554282156044 | ebond = 51.9243690524322 | eexcv = 0 | estk = -801.498893523482 | ehbond = -216.904291130775 | exstk = -128.76236745354 | ecoaxstk = 0 | edh = 34.2096461826959 | epot = -1061.03153687267 | etot = -803.477254716626
+30400  ekin = 137.346069641636 |  erot = 147.015214525585 | edyn = 284.361284167221 | ebond = 43.6330543743822 | eexcv = 0.0349264932398528 | estk = -831.535884409492 | ehbond = -214.294580969514 | exstk = -123.585238659859 | ecoaxstk = 0 | edh = 34.3863815901467 | epot = -1091.3613415811 | etot = -807.000057413875
+30500  ekin = 145.142568766183 |  erot = 133.005669511315 | edyn = 278.148238277497 | ebond = 42.9899468251307 | eexcv = 0 | estk = -831.288684294554 | ehbond = -208.951818034425 | exstk = -127.023991067322 | ecoaxstk = 0 | edh = 34.4230225653178 | epot = -1089.85152400585 | etot = -811.703285728355
+30600  ekin = 135.024539603744 |  erot = 130.572536234059 | edyn = 265.597075837803 | ebond = 37.2939818522881 | eexcv = 0 | estk = -828.382088221735 | ehbond = -217.291631230219 | exstk = -129.813825343565 | ecoaxstk = 0 | edh = 34.4098557563823 | epot = -1103.78370718685 | etot = -838.186631349045
+30700  ekin = 129.148903586903 |  erot = 137.600890395346 | edyn = 266.749793982249 | ebond = 45.9740113802739 | eexcv = 0 | estk = -837.853218311846 | ehbond = -236.604562027926 | exstk = -119.629684050272 | ecoaxstk = 0 | edh = 34.1243140580775 | epot = -1113.98913895169 | etot = -847.239344969442
+30800  ekin = 119.410976725435 |  erot = 137.322981539854 | edyn = 256.733958265288 | ebond = 40.2593324990711 | eexcv = 0 | estk = -806.888827584893 | ehbond = -237.135370319924 | exstk = -125.52196497172 | ecoaxstk = 0 | edh = 33.2947866507921 | epot = -1095.99204372667 | etot = -839.258085461386
+30900  ekin = 118.578869546748 |  erot = 139.146765968654 | edyn = 257.725635515401 | ebond = 36.46334819298 | eexcv = 0 | estk = -824.127595651353 | ehbond = -253.839778604201 | exstk = -124.507946743567 | ecoaxstk = 0 | edh = 33.1048962690962 | epot = -1132.90707653705 | etot = -875.181441021644
+31000  ekin = 130.278464884292 |  erot = 118.605622465664 | edyn = 248.884087349956 | ebond = 30.9820443564425 | eexcv = 0 | estk = -818.819598686065 | ehbond = -236.580931614615 | exstk = -125.84295439021 | ecoaxstk = 0 | edh = 33.0170364793243 | epot = -1117.24440385512 | etot = -868.360316505169
+31100  ekin = 120.623783140065 |  erot = 128.733840428131 | edyn = 249.357623568196 | ebond = 44.0999655322954 | eexcv = 0 | estk = -809.089081245817 | ehbond = -253.59016213567 | exstk = -134.528901425806 | ecoaxstk = 0 | edh = 32.285518205158 | epot = -1120.82266106984 | etot = -871.465037501644
+31200  ekin = 145.735330484688 |  erot = 138.257724589124 | edyn = 283.993055073812 | ebond = 36.6455258000081 | eexcv = 0 | estk = -830.839739517435 | ehbond = -242.72627084251 | exstk = -139.347492466646 | ecoaxstk = 0 | edh = 32.729362995713 | epot = -1143.53861403087 | etot = -859.545558957058
+31300  ekin = 122.956526063516 |  erot = 125.173235975712 | edyn = 248.129762039229 | ebond = 40.8965476908114 | eexcv = 0 | estk = -786.313077713861 | ehbond = -243.333749885957 | exstk = -132.440858721079 | ecoaxstk = 0 | edh = 33.2167402025619 | epot = -1087.97439842752 | etot = -839.844636388295
+31400  ekin = 138.644564514925 |  erot = 144.263293696025 | edyn = 282.907858210951 | ebond = 52.4384019918951 | eexcv = 0 | estk = -809.123175980862 | ehbond = -244.870421771801 | exstk = -134.259543938178 | ecoaxstk = 0 | edh = 33.2444486633022 | epot = -1102.57029103564 | etot = -819.662432824693
+31500  ekin = 142.024432872421 |  erot = 123.392196232435 | edyn = 265.416629104855 | ebond = 47.5197520607701 | eexcv = 0 | estk = -816.695283563243 | ehbond = -237.392011736307 | exstk = -141.327178280932 | ecoaxstk = 0 | edh = 32.554912490124 | epot = -1115.33980902959 | etot = -849.923179924732
+31600  ekin = 132.048479761507 |  erot = 135.729559061295 | edyn = 267.778038822802 | ebond = 41.2187826476496 | eexcv = 0 | estk = -815.925220846108 | ehbond = -237.448755610845 | exstk = -137.363576091652 | ecoaxstk = 0 | edh = 31.9201364412134 | epot = -1117.59863345974 | etot = -849.820594636941
+31700  ekin = 125.358438370776 |  erot = 132.197156989095 | edyn = 257.555595359871 | ebond = 35.7820627508822 | eexcv = 0 | estk = -823.690787550757 | ehbond = -238.449029648996 | exstk = -139.794773206144 | ecoaxstk = 0 | edh = 31.8224451142543 | epot = -1134.33008254076 | etot = -876.77448718089
+31800  ekin = 131.081617936802 |  erot = 130.118043174056 | edyn = 261.199661110858 | ebond = 37.9755239648465 | eexcv = 0 | estk = -830.883009315891 | ehbond = -247.383742102828 | exstk = -131.640842423374 | ecoaxstk = 0 | edh = 31.8873433341915 | epot = -1140.04472654306 | etot = -878.845065432197
+31900  ekin = 119.929149361955 |  erot = 132.172147207145 | edyn = 252.101296569099 | ebond = 44.0643718627136 | eexcv = 0 | estk = -833.163505636724 | ehbond = -245.669175609594 | exstk = -128.464312327856 | ecoaxstk = 0 | edh = 31.8834310756689 | epot = -1131.34919063579 | etot = -879.247894066692
+32000  ekin = 145.987686729164 |  erot = 113.866156045282 | edyn = 259.853842774446 | ebond = 37.6995973526347 | eexcv = 0 | estk = -826.682239251636 | ehbond = -264.433193522049 | exstk = -128.708905567942 | ecoaxstk = 0 | edh = 32.3129867660301 | epot = -1149.81175422296 | etot = -889.957911448516
+32100  ekin = 144.872551750745 |  erot = 132.567190349027 | edyn = 277.439742099772 | ebond = 48.2891978600168 | eexcv = 0 | estk = -818.332394255225 | ehbond = -261.451938906044 | exstk = -140.256923731971 | ecoaxstk = 0 | edh = 32.6184924265545 | epot = -1139.13356660667 | etot = -861.693824506897
+32200  ekin = 138.38231021452 |  erot = 135.55101501944 | edyn = 273.93332523396 | ebond = 40.6915962805399 | eexcv = 0 | estk = -833.462860579042 | ehbond = -237.926555285297 | exstk = -136.012797245171 | ecoaxstk = 0 | edh = 33.6473025937051 | epot = -1133.06331423527 | etot = -859.129989001306
+32300  ekin = 137.616382980206 |  erot = 126.301396073259 | edyn = 263.917779053465 | ebond = 45.3578640215381 | eexcv = 0 | estk = -825.402404221178 | ehbond = -267.204346143313 | exstk = -137.12636276658 | ecoaxstk = 0 | edh = 33.1942040785854 | epot = -1151.18104503095 | etot = -887.263265977483
+32400  ekin = 137.957809232067 |  erot = 138.89751961471 | edyn = 276.855328846777 | ebond = 46.6652711086359 | eexcv = 0 | estk = -816.242204157355 | ehbond = -276.758863466486 | exstk = -128.873724362204 | ecoaxstk = 0 | edh = 32.5572427517989 | epot = -1142.65227812561 | etot = -865.796949278832
+32500  ekin = 135.153929829165 |  erot = 147.620048989639 | edyn = 282.773978818805 | ebond = 41.6186259770216 | eexcv = 0 | estk = -826.710639657004 | ehbond = -276.857518689633 | exstk = -136.150819349913 | ecoaxstk = 0 | edh = 31.660171749536 | epot = -1166.44017996999 | etot = -883.666201151188
+32600  ekin = 132.758198520063 |  erot = 133.22347239054 | edyn = 265.981670910603 | ebond = 41.7144594063387 | eexcv = 0 | estk = -828.942706385404 | ehbond = -276.10506248367 | exstk = -134.009741555485 | ecoaxstk = 0 | edh = 31.8341227532163 | epot = -1165.508928265 | etot = -899.5272573544
+32700  ekin = 146.405897220939 |  erot = 136.535968316156 | edyn = 282.941865537095 | ebond = 42.3212837581694 | eexcv = 0 | estk = -825.560197195933 | ehbond = -279.912760993532 | exstk = -134.102270307492 | ecoaxstk = 0 | edh = 31.4031847111805 | epot = -1165.85076002761 | etot = -882.908894490512
+32800  ekin = 145.041065194218 |  erot = 132.285572246716 | edyn = 277.326637440934 | ebond = 36.711306239727 | eexcv = 0 | estk = -829.24814759488 | ehbond = -292.609286376029 | exstk = -141.160533496649 | ecoaxstk = 0 | edh = 31.7373452259766 | epot = -1194.56931600185 | etot = -917.24267856092
+32900  ekin = 147.209364537966 |  erot = 117.644208904156 | edyn = 264.853573442122 | ebond = 43.2666848826071 | eexcv = 0 | estk = -829.540811235579 | ehbond = -280.929049143998 | exstk = -129.496676807349 | ecoaxstk = 0 | edh = 32.2493954569761 | epot = -1164.45045684734 | etot = -899.59688340522
+33000  ekin = 157.527980965144 |  erot = 148.277889301069 | edyn = 305.805870266213 | ebond = 46.1410471689206 | eexcv = 0 | estk = -825.159276757548 | ehbond = -280.278710246056 | exstk = -130.20629653399 | ecoaxstk = 0 | edh = 32.3756686011444 | epot = -1157.12756776753 | etot = -851.321697501316
+33100  ekin = 143.389825521668 |  erot = 131.152713134909 | edyn = 274.542538656577 | ebond = 40.1039198604413 | eexcv = 0 | estk = -815.392590778494 | ehbond = -270.954064637582 | exstk = -140.328046660948 | ecoaxstk = 0 | edh = 31.9475328649105 | epot = -1154.62324935167 | etot = -880.080710695095
+33200  ekin = 136.245179579099 |  erot = 140.044558955652 | edyn = 276.289738534751 | ebond = 43.4251868019361 | eexcv = 0 | estk = -836.026601456535 | ehbond = -282.054805795819 | exstk = -130.830492249471 | ecoaxstk = 0 | edh = 31.4932670855411 | epot = -1173.99344561435 | etot = -897.703707079597
+33300  ekin = 144.827486301147 |  erot = 113.820663657778 | edyn = 258.648149958925 | ebond = 36.5778222378744 | eexcv = 0.190521918789526 | estk = -816.378189643814 | ehbond = -278.24704211987 | exstk = -140.950883996527 | ecoaxstk = 0 | edh = 31.3896292676936 | epot = -1167.41814233585 | etot = -908.769992376928
+33400  ekin = 126.825868290715 |  erot = 135.276490187691 | edyn = 262.102358478406 | ebond = 39.5497659749171 | eexcv = 0 | estk = -818.449124168449 | ehbond = -272.435466721291 | exstk = -137.732438777266 | ecoaxstk = 0 | edh = 31.2478710181636 | epot = -1157.81939267392 | etot = -895.717034195519
+33500  ekin = 139.659948829498 |  erot = 133.884621855697 | edyn = 273.544570685195 | ebond = 36.5637169876678 | eexcv = 0 | estk = -804.90929641119 | ehbond = -273.785633247289 | exstk = -131.761831311016 | ecoaxstk = 0 | edh = 31.9719697340466 | epot = -1141.92107424778 | etot = -868.376503562586
+33600  ekin = 129.038221303554 |  erot = 134.186934197762 | edyn = 263.225155501316 | ebond = 35.6622128582848 | eexcv = 0 | estk = -807.31519901316 | ehbond = -280.133195652997 | exstk = -132.677310439473 | ecoaxstk = 0 | edh = 32.228242419288 | epot = -1152.23524982806 | etot = -889.010094326742
+33700  ekin = 150.964299795268 |  erot = 156.063646859143 | edyn = 307.027946654411 | ebond = 35.0416656692551 | eexcv = 0 | estk = -827.853104208191 | ehbond = -286.344242571221 | exstk = -133.308144374604 | ecoaxstk = 0 | edh = 31.4531497273169 | epot = -1181.01067575744 | etot = -873.982729103034
+33800  ekin = 132.599391722705 |  erot = 123.517786599696 | edyn = 256.117178322401 | ebond = 43.7238919663787 | eexcv = 0 | estk = -805.476133209246 | ehbond = -280.872870939696 | exstk = -143.851562613423 | ecoaxstk = 0 | edh = 31.4178562444675 | epot = -1155.05881855152 | etot = -898.941640229116
+33900  ekin = 125.848390424596 |  erot = 121.272728600157 | edyn = 247.121119024753 | ebond = 43.6581903801804 | eexcv = 0 | estk = -809.569379676103 | ehbond = -264.191951599163 | exstk = -142.383091468404 | ecoaxstk = 0 | edh = 31.2145141766896 | epot = -1141.2717181868 | etot = -894.150599162047
+34000  ekin = 139.032512989883 |  erot = 122.374366536545 | edyn = 261.406879526429 | ebond = 42.4326678217278 | eexcv = 0 | estk = -805.176063919708 | ehbond = -274.158804601752 | exstk = -129.58376176048 | ecoaxstk = 0 | edh = 31.8118182114792 | epot = -1134.67414424873 | etot = -873.267264722305
+34100  ekin = 129.160510575386 |  erot = 128.76543562127 | edyn = 257.925946196656 | ebond = 38.8032501630781 | eexcv = 0 | estk = -829.781040791845 | ehbond = -270.250302328735 | exstk = -134.215303160752 | ecoaxstk = 0 | edh = 31.7944589516607 | epot = -1163.64893716659 | etot = -905.722990969936
+34200  ekin = 135.860293326375 |  erot = 140.30042554522 | edyn = 276.160718871595 | ebond = 47.5587463099349 | eexcv = 0 | estk = -834.059674563941 | ehbond = -287.540316418681 | exstk = -132.739462426959 | ecoaxstk = 0 | edh = 32.3197231860614 | epot = -1174.46098391358 | etot = -898.30026504199
+34300  ekin = 129.354745975008 |  erot = 120.176122989982 | edyn = 249.530868964991 | ebond = 37.0344147772535 | eexcv = 0 | estk = -816.373491402292 | ehbond = -292.167436678735 | exstk = -135.885766765265 | ecoaxstk = 0 | edh = 31.485820647763 | epot = -1175.90645942128 | etot = -926.375590456284
+34400  ekin = 120.324066288001 |  erot = 139.265549811992 | edyn = 259.589616099993 | ebond = 32.9858735154378 | eexcv = 0 | estk = -832.673793049494 | ehbond = -268.622683786797 | exstk = -141.035686714418 | ecoaxstk = 0 | edh = 30.784411552397 | epot = -1178.56187848287 | etot = -918.972262382881
+34500  ekin = 127.195895425639 |  erot = 135.914323744643 | edyn = 263.110219170282 | ebond = 41.3384104677829 | eexcv = 0 | estk = -829.05302311558 | ehbond = -281.078483243261 | exstk = -129.657831867584 | ecoaxstk = 0 | edh = 30.7196850867784 | epot = -1167.73124267186 | etot = -904.621023501582
+34600  ekin = 136.10054656827 |  erot = 144.407074763204 | edyn = 280.507621331474 | ebond = 38.9164167774034 | eexcv = 0 | estk = -840.852019793113 | ehbond = -278.441562810585 | exstk = -133.79960334338 | ecoaxstk = 0 | edh = 30.4170235001499 | epot = -1183.75974566953 | etot = -903.252124338051
+34700  ekin = 131.630047282621 |  erot = 137.777699531187 | edyn = 269.407746813809 | ebond = 40.0108324110829 | eexcv = 0 | estk = -813.944663765685 | ehbond = -284.783532823803 | exstk = -143.184357635236 | ecoaxstk = 0 | edh = 30.4117696642863 | epot = -1171.48995214935 | etot = -902.082205335546
+34800  ekin = 117.084462388571 |  erot = 131.618192656571 | edyn = 248.702655045142 | ebond = 35.9290180422551 | eexcv = 0 | estk = -825.632150897501 | ehbond = -270.409822123727 | exstk = -137.671732603143 | ecoaxstk = 0 | edh = 30.2763366086537 | epot = -1167.50835097346 | etot = -918.80569592832
+34900  ekin = 112.617609614289 |  erot = 128.944418433706 | edyn = 241.562028047995 | ebond = 34.346811949993 | eexcv = 0 | estk = -823.278255162948 | ehbond = -271.852652304275 | exstk = -133.105682077681 | ecoaxstk = 0 | edh = 30.2733698379505 | epot = -1163.61640775696 | etot = -922.054379708966
+35000  ekin = 124.937766306062 |  erot = 129.10675097099 | edyn = 254.044517277052 | ebond = 50.287853015999 | eexcv = 0 | estk = -834.902132509724 | ehbond = -273.565086595647 | exstk = -133.976722733383 | ecoaxstk = 0 | edh = 30.2865483294412 | epot = -1161.86954049331 | etot = -907.825023216262
+35100  ekin = 127.427868896843 |  erot = 134.318551061553 | edyn = 261.746419958396 | ebond = 44.3506930136924 | eexcv = 0 | estk = -832.142111074923 | ehbond = -284.153663542289 | exstk = -129.381544330329 | ecoaxstk = 0 | edh = 30.4043230866644 | epot = -1170.92230284718 | etot = -909.175882888787
+35200  ekin = 128.360827571922 |  erot = 130.347308414575 | edyn = 258.708135986497 | ebond = 35.3817700042497 | eexcv = 0 | estk = -823.562299948072 | ehbond = -267.332689819184 | exstk = -138.943498155691 | ecoaxstk = 0 | edh = 30.8084651500697 | epot = -1163.64825276863 | etot = -904.94011678213
+35300  ekin = 125.015148465402 |  erot = 136.738826095351 | edyn = 261.753974560754 | ebond = 37.824279511823 | eexcv = 0 | estk = -815.496650622792 | ehbond = -281.234823820381 | exstk = -151.258670910599 | ecoaxstk = 0 | edh = 31.1043444898988 | epot = -1179.06152135205 | etot = -917.307546791296
+35400  ekin = 128.996616748468 |  erot = 135.095384521811 | edyn = 264.092001270279 | ebond = 34.3864040165607 | eexcv = 0 | estk = -827.111508942726 | ehbond = -273.146427119006 | exstk = -138.83315411715 | ecoaxstk = 0 | edh = 32.1047147034349 | epot = -1172.59997145889 | etot = -908.507970188607
+35500  ekin = 137.306928201824 |  erot = 132.676616809878 | edyn = 269.983545011701 | ebond = 39.0687176629994 | eexcv = 0 | estk = -814.088708678872 | ehbond = -275.422920284439 | exstk = -138.315056483129 | ecoaxstk = 0 | edh = 31.7956461659515 | epot = -1156.96232161749 | etot = -886.978776605788
+35600  ekin = 129.73286851164 |  erot = 140.788910746859 | edyn = 270.5217792585 | ebond = 30.162734833453 | eexcv = 0.037194816378252 | estk = -817.452988901263 | ehbond = -278.877676609278 | exstk = -135.534697202354 | ecoaxstk = 0 | edh = 31.7877960125355 | epot = -1169.87763705053 | etot = -899.355857792028
+35700  ekin = 141.037154206507 |  erot = 142.858824233016 | edyn = 283.895978439523 | ebond = 42.9778251941029 | eexcv = 0 | estk = -823.118354240121 | ehbond = -268.045881062296 | exstk = -138.164825958327 | ecoaxstk = 0 | edh = 31.7667230741553 | epot = -1154.58451299249 | etot = -870.688534552963
+35800  ekin = 121.121617804352 |  erot = 126.017221642693 | edyn = 247.138839447044 | ebond = 42.7763011653868 | eexcv = 0 | estk = -810.239505120439 | ehbond = -266.227142476261 | exstk = -142.087286542104 | ecoaxstk = 0 | edh = 32.0902297109223 | epot = -1143.6874032625 | etot = -896.548563815451
+35900  ekin = 135.371917385195 |  erot = 126.429582119977 | edyn = 261.801499505172 | ebond = 37.4267374294941 | eexcv = 0.171024736532818 | estk = -817.624331884415 | ehbond = -277.416608274602 | exstk = -149.725409848533 | ecoaxstk = 0 | edh = 31.2101709432739 | epot = -1175.95841689825 | etot = -914.156917393077
+36000  ekin = 123.754144271232 |  erot = 114.86721226813 | edyn = 238.621356539363 | ebond = 36.8978595326166 | eexcv = 0 | estk = -806.391298781068 | ehbond = -279.539514071272 | exstk = -137.437919854993 | ecoaxstk = 0 | edh = 30.720737191181 | epot = -1155.75013598353 | etot = -917.128779444172
+36100  ekin = 147.115930759381 |  erot = 123.915647506681 | edyn = 271.031578266062 | ebond = 40.5679498170721 | eexcv = 0.294089993412861 | estk = -835.698158596934 | ehbond = -280.852456854296 | exstk = -142.904812805783 | ecoaxstk = 0 | edh = 31.1022939005074 | epot = -1187.49109454602 | etot = -916.459516279959
+36200  ekin = 133.634554155876 |  erot = 133.336469285614 | edyn = 266.97102344149 | ebond = 47.5226789438798 | eexcv = 0 | estk = -819.807122743843 | ehbond = -285.856497174708 | exstk = -136.818738546938 | ecoaxstk = 0 | edh = 31.3920851559106 | epot = -1163.5675943657 | etot = -896.596570924208
+36300  ekin = 121.303086078445 |  erot = 135.052110428339 | edyn = 256.355196506784 | ebond = 41.6279949499477 | eexcv = 0 | estk = -820.914448766167 | ehbond = -281.645595238367 | exstk = -141.308740769436 | ecoaxstk = 0 | edh = 30.87268272265 | epot = -1171.36810710137 | etot = -915.012910594589
+36400  ekin = 134.23244235097 |  erot = 127.702378851106 | edyn = 261.934821202076 | ebond = 36.1934363239034 | eexcv = 0 | estk = -817.730300269764 | ehbond = -288.884538765133 | exstk = -136.456488262462 | ecoaxstk = 0 | edh = 30.0919270759112 | epot = -1176.78596389754 | etot = -914.851142695469
+36500  ekin = 115.837241238385 |  erot = 148.605227311715 | edyn = 264.4424685501 | ebond = 41.0620055527392 | eexcv = 0 | estk = -812.621872931864 | ehbond = -265.746070864133 | exstk = -140.956342071418 | ecoaxstk = 0 | edh = 30.3488720773507 | epot = -1147.91340823733 | etot = -883.470939687225
+36600  ekin = 118.274099782426 |  erot = 136.506951844949 | edyn = 254.781051627375 | ebond = 37.6981632782935 | eexcv = 0 | estk = -824.585561891111 | ehbond = -249.504988430636 | exstk = -139.206666000096 | ecoaxstk = 0 | edh = 31.5257413976805 | epot = -1144.07331164587 | etot = -889.292260018493
+36700  ekin = 132.958907801995 |  erot = 126.704325484016 | edyn = 259.663233286011 | ebond = 53.6186977438851 | eexcv = 0 | estk = -823.169351200356 | ehbond = -280.402193698345 | exstk = -133.561655553 | ecoaxstk = 0 | edh = 32.2582127070668 | epot = -1151.25629000075 | etot = -891.593056714739
+36800  ekin = 119.369849269905 |  erot = 134.590392722033 | edyn = 253.960241991939 | ebond = 37.340577083258 | eexcv = 0 | estk = -822.346827034265 | ehbond = -281.221943010147 | exstk = -128.483101480721 | ecoaxstk = 0 | edh = 31.2448571729951 | epot = -1163.46643726888 | etot = -909.506195276941
+36900  ekin = 127.59767086707 |  erot = 124.26759440886 | edyn = 251.86526527593 | ebond = 41.3863805685379 | eexcv = 0 | estk = -835.355324278803 | ehbond = -275.2056263422 | exstk = -133.243890157267 | ecoaxstk = 0 | edh = 31.4050803840084 | epot = -1171.01337982572 | etot = -919.148114549794
+37000  ekin = 126.652964281425 |  erot = 134.404887794041 | edyn = 261.057852075466 | ebond = 48.4187613850926 | eexcv = 0 | estk = -813.696672693025 | ehbond = -288.317624816184 | exstk = -139.768157923112 | ecoaxstk = 0 | edh = 31.5566501607634 | epot = -1161.80704388646 | etot = -900.749191810998
+37100  ekin = 129.828274553139 |  erot = 131.58129416624 | edyn = 261.40956871938 | ebond = 33.1834872384365 | eexcv = 0 | estk = -826.075234980258 | ehbond = -280.013423079064 | exstk = -130.147773501013 | ecoaxstk = 0 | edh = 31.5376901466089 | epot = -1171.51525417529 | etot = -910.10568545591
+37200  ekin = 132.861707881474 |  erot = 137.78471904984 | edyn = 270.646426931314 | ebond = 37.3679925441585 | eexcv = 0 | estk = -808.228209731091 | ehbond = -271.145547900775 | exstk = -140.987892534459 | ecoaxstk = 0 | edh = 31.3386221199682 | epot = -1151.6550355022 | etot = -881.008608570883
+37300  ekin = 157.673086727208 |  erot = 139.962894878407 | edyn = 297.635981605615 | ebond = 43.7600096830227 | eexcv = 0 | estk = -798.692855406839 | ehbond = -281.673503470782 | exstk = -130.414801199804 | ecoaxstk = 0 | edh = 31.6679482399275 | epot = -1135.35320215448 | etot = -837.717220548861
+37400  ekin = 138.156008776562 |  erot = 128.088967394937 | edyn = 266.244976171499 | ebond = 57.9480845274681 | eexcv = 0 | estk = -814.010623834496 | ehbond = -262.940765593271 | exstk = -133.902308292358 | ecoaxstk = 0 | edh = 31.580066541375 | epot = -1121.32554665128 | etot = -855.080570479783
+37500  ekin = 132.192186235195 |  erot = 137.155106268453 | edyn = 269.347292503648 | ebond = 40.4735675817081 | eexcv = 0 | estk = -794.554092316036 | ehbond = -277.671867776147 | exstk = -136.532982387456 | ecoaxstk = 0 | edh = 31.5229125647594 | epot = -1136.76246233317 | etot = -867.415169829524
+37600  ekin = 137.539081403395 |  erot = 117.589179170143 | edyn = 255.128260573538 | ebond = 42.6696618379351 | eexcv = 0 | estk = -830.169261529978 | ehbond = -266.776946131314 | exstk = -137.511786386306 | ecoaxstk = 0 | edh = 32.3352061107568 | epot = -1159.45312609891 | etot = -904.324865525368
+37700  ekin = 131.046600248105 |  erot = 126.605160084751 | edyn = 257.651760332856 | ebond = 39.2781338670829 | eexcv = 0 | estk = -821.920781342594 | ehbond = -263.046842158072 | exstk = -143.505992643089 | ecoaxstk = 0 | edh = 32.1828636889291 | epot = -1157.01261858774 | etot = -899.360858254887
+37800  ekin = 129.064258987443 |  erot = 113.430042338173 | edyn = 242.494301325616 | ebond = 45.9284942981047 | eexcv = 0 | estk = -806.649551578209 | ehbond = -284.941185339792 | exstk = -135.577884458056 | ecoaxstk = 0 | edh = 31.6105303121146 | epot = -1149.62959676584 | etot = -907.135295440222
+37900  ekin = 142.978679799676 |  erot = 135.639763338832 | edyn = 278.618443138508 | ebond = 42.3370392191311 | eexcv = 0 | estk = -796.876276490921 | ehbond = -303.178303658948 | exstk = -139.310544507799 | ecoaxstk = 0 | edh = 31.6579281390284 | epot = -1165.37015729951 | etot = -886.751714161001
+38000  ekin = 137.097175092359 |  erot = 138.885416112505 | edyn = 275.982591204864 | ebond = 41.0439578960153 | eexcv = 0 | estk = -806.673395874149 | ehbond = -295.498318510824 | exstk = -135.274476954713 | ecoaxstk = 0 | edh = 31.6265372061735 | epot = -1164.7756962375 | etot = -888.793105032633
+38100  ekin = 151.754032080689 |  erot = 138.112551521243 | edyn = 289.866583601932 | ebond = 47.8251088893236 | eexcv = 0 | estk = -828.847683926339 | ehbond = -290.16925246028 | exstk = -132.204733927267 | ecoaxstk = 0 | edh = 31.4993610658878 | epot = -1171.89720035867 | etot = -882.030616756742
+38200  ekin = 146.170719234384 |  erot = 143.884120564333 | edyn = 290.054839798716 | ebond = 41.505494169375 | eexcv = 0 | estk = -805.050039403959 | ehbond = -281.510662204548 | exstk = -147.667334280107 | ecoaxstk = 0 | edh = 30.4828010896057 | epot = -1162.23974062963 | etot = -872.184900830917
+38300  ekin = 150.012293530631 |  erot = 146.812228631747 | edyn = 296.824522162378 | ebond = 43.8270078454975 | eexcv = 0 | estk = -818.108829718677 | ehbond = -280.130538043475 | exstk = -142.959084255097 | ecoaxstk = 0 | edh = 29.7835397524031 | epot = -1167.58790441935 | etot = -870.76338225697
+38400  ekin = 131.591039087944 |  erot = 148.913944397257 | edyn = 280.504983485201 | ebond = 44.1911726160821 | eexcv = 0 | estk = -818.896955341375 | ehbond = -278.59890153701 | exstk = -143.340283028771 | ecoaxstk = 0 | edh = 29.6257881028243 | epot = -1167.01917918825 | etot = -886.514195703047
+38500  ekin = 137.423703758072 |  erot = 133.215132772545 | edyn = 270.638836530616 | ebond = 42.6379982751629 | eexcv = 0 | estk = -827.709974887221 | ehbond = -292.000059977862 | exstk = -135.163954627809 | ecoaxstk = 0 | edh = 29.7688916251252 | epot = -1182.4670995926 | etot = -911.828263061988
+38600  ekin = 129.912221489827 |  erot = 138.456166757418 | edyn = 268.368388247245 | ebond = 54.0778619742183 | eexcv = 0 | estk = -800.690609592461 | ehbond = -312.758496395593 | exstk = -144.646369015885 | ecoaxstk = 0 | edh = 29.2888768634562 | epot = -1174.72873616626 | etot = -906.36034791902
+38700  ekin = 132.168761902739 |  erot = 127.599094451677 | edyn = 259.767856354416 | ebond = 32.7868294646046 | eexcv = 0 | estk = -821.177261020753 | ehbond = -314.387038154403 | exstk = -137.450065890815 | ecoaxstk = 0 | edh = 29.549833755421 | epot = -1210.67770184595 | etot = -950.909845491529
+38800  ekin = 138.712240783124 |  erot = 124.774543870339 | edyn = 263.486784653463 | ebond = 41.6131878529777 | eexcv = 0 | estk = -816.422438549584 | ehbond = -311.774865391307 | exstk = -146.057412390264 | ecoaxstk = 0 | edh = 29.3161454808973 | epot = -1203.32538299728 | etot = -939.838598343817
+38900  ekin = 137.007757879059 |  erot = 142.142423900509 | edyn = 279.150181779568 | ebond = 42.034202868296 | eexcv = 0.627329800380812 | estk = -818.901185329937 | ehbond = -309.126853110645 | exstk = -136.856696369823 | ecoaxstk = 0 | edh = 29.1773166892517 | epot = -1193.04588545248 | etot = -913.895703672908
+39000  ekin = 138.445158116849 |  erot = 137.413418201676 | edyn = 275.858576318526 | ebond = 41.2702060966945 | eexcv = 0 | estk = -814.011222889852 | ehbond = -324.087492568413 | exstk = -148.36701097615 | ecoaxstk = 0 | edh = 29.3317372118624 | epot = -1215.86378312586 | etot = -940.005206807332
+39100  ekin = 144.815633942655 |  erot = 129.527528202163 | edyn = 274.343162144818 | ebond = 39.8708183207507 | eexcv = 0 | estk = -802.239901400051 | ehbond = -321.834249947252 | exstk = -141.714666205191 | ecoaxstk = 0 | edh = 29.0639367091024 | epot = -1196.85406252264 | etot = -922.510900377823
+39200  ekin = 127.191344932079 |  erot = 131.083002462286 | edyn = 258.274347394365 | ebond = 38.7534044010425 | eexcv = 0 | estk = -823.230102715526 | ehbond = -313.952187519491 | exstk = -139.851916884429 | ecoaxstk = 0 | edh = 29.4249545120055 | epot = -1208.8558482064 | etot = -950.581500812034
+39300  ekin = 126.145193730063 |  erot = 130.070013766279 | edyn = 256.215207496342 | ebond = 36.4820392122443 | eexcv = 0 | estk = -811.799217912105 | ehbond = -321.061274083813 | exstk = -142.201620709392 | ecoaxstk = 0 | edh = 29.560254486152 | epot = -1209.01981900691 | etot = -952.804611510572
+39400  ekin = 137.801290289964 |  erot = 129.241817659113 | edyn = 267.043107949077 | ebond = 38.2229651229634 | eexcv = 0 | estk = -837.466261592284 | ehbond = -321.830456454328 | exstk = -142.886583480453 | ecoaxstk = 0 | edh = 29.5405421206204 | epot = -1234.41979428348 | etot = -967.376686334404
+39500  ekin = 115.60734008546 |  erot = 136.788048508196 | edyn = 252.395388593655 | ebond = 42.2534124718302 | eexcv = 0 | estk = -822.295982435959 | ehbond = -332.124014475082 | exstk = -144.457319226024 | ecoaxstk = 0 | edh = 29.1629127252294 | epot = -1227.46099094001 | etot = -975.06560234635
+39600  ekin = 131.053837536898 |  erot = 127.404915148176 | edyn = 258.458752685074 | ebond = 45.3884249160034 | eexcv = 0 | estk = -825.388036650313 | ehbond = -330.121193186735 | exstk = -148.421322300139 | ecoaxstk = 0 | edh = 29.1636404299507 | epot = -1229.37848679123 | etot = -970.919734106158
+39700  ekin = 130.255899625364 |  erot = 137.024323331882 | edyn = 267.280222957247 | ebond = 37.1211790649158 | eexcv = 0 | estk = -825.911706129129 | ehbond = -338.063422870428 | exstk = -139.63030738006 | ecoaxstk = 0 | edh = 29.4287334203048 | epot = -1237.0555238944 | etot = -969.77530093715
+39800  ekin = 135.365409556502 |  erot = 139.987301477503 | edyn = 275.352711034005 | ebond = 35.6720948684797 | eexcv = 0 | estk = -825.54350499134 | ehbond = -333.758832654352 | exstk = -146.053586415959 | ecoaxstk = 0 | edh = 29.44048080175 | epot = -1240.24334839142 | etot = -964.890637357417
+39900  ekin = 134.457947286028 |  erot = 120.764964906151 | edyn = 255.222912192179 | ebond = 36.0737499555818 | eexcv = 0 | estk = -822.605632550988 | ehbond = -351.660458769452 | exstk = -136.473571275021 | ecoaxstk = 0 | edh = 29.3278309503617 | epot = -1245.33808168952 | etot = -990.115169497338
+40000  ekin = 127.047916347678 |  erot = 135.366217954633 | edyn = 262.414134302311 | ebond = 35.4344327137561 | eexcv = 0 | estk = -836.584894123328 | ehbond = -326.637307294706 | exstk = -143.798213435119 | ecoaxstk = 0 | edh = 29.3663012602054 | epot = -1242.21968087919 | etot = -979.805546576881
+40100  ekin = 127.388245216568 |  erot = 134.539098889478 | edyn = 261.927344106045 | ebond = 45.1413710002075 | eexcv = 0 | estk = -833.727934922811 | ehbond = -311.746165991374 | exstk = -143.373661809182 | ecoaxstk = 0 | edh = 29.7282353559099 | epot = -1213.97815636725 | etot = -952.050812261204
+40200  ekin = 126.352776246477 |  erot = 127.938909120642 | edyn = 254.291685367119 | ebond = 36.6696566540029 | eexcv = 0 | estk = -826.889734430251 | ehbond = -321.782994721322 | exstk = -146.363313371626 | ecoaxstk = 0 | edh = 29.3973451801871 | epot = -1228.96904068901 | etot = -974.67735532189
+40300  ekin = 137.064523427931 |  erot = 129.738294741628 | edyn = 266.802818169559 | ebond = 40.79540875965 | eexcv = 0 | estk = -845.911717785151 | ehbond = -307.605146037262 | exstk = -156.071672818206 | ecoaxstk = 0 | edh = 29.5170619168542 | epot = -1239.27606596411 | etot = -972.473247794555
+40400  ekin = 130.71486184781 |  erot = 125.954274972884 | edyn = 256.669136820694 | ebond = 42.3045670196478 | eexcv = 0 | estk = -827.280503940381 | ehbond = -316.075999230641 | exstk = -134.743284134608 | ecoaxstk = 0 | edh = 29.6681651314008 | epot = -1206.12705515458 | etot = -949.457918333888
+40500  ekin = 151.361364558662 |  erot = 149.747406062972 | edyn = 301.108770621634 | ebond = 47.2729165883077 | eexcv = 0 | estk = -824.560544851129 | ehbond = -321.228888957059 | exstk = -144.372742607353 | ecoaxstk = 0 | edh = 29.3849468441349 | epot = -1213.5043129831 | etot = -912.395542361465
+40600  ekin = 124.56143240847 |  erot = 142.323548504417 | edyn = 266.884980912887 | ebond = 51.2786838833739 | eexcv = 0 | estk = -828.417750856722 | ehbond = -338.365378676587 | exstk = -137.920561548449 | ecoaxstk = 0 | edh = 28.9635244692873 | epot = -1224.4614827291 | etot = -957.57650181621
+40700  ekin = 131.857766346815 |  erot = 148.241516598159 | edyn = 280.099282944974 | ebond = 60.5887344872434 | eexcv = 0 | estk = -832.406953199798 | ehbond = -330.943780680733 | exstk = -136.193908455607 | ecoaxstk = 0 | edh = 29.47124204884 | epot = -1209.48466580005 | etot = -929.385382855081
+40800  ekin = 140.238297443686 |  erot = 132.015985432022 | edyn = 272.254282875709 | ebond = 45.7730962990812 | eexcv = 0 | estk = -826.379142699123 | ehbond = -321.334394814187 | exstk = -141.895316721914 | ecoaxstk = 0 | edh = 29.5889690339554 | epot = -1214.24678890219 | etot = -941.992506026479
+40900  ekin = 125.073156877085 |  erot = 139.579357762028 | edyn = 264.652514639114 | ebond = 45.5508535695787 | eexcv = 0 | estk = -815.134296797691 | ehbond = -328.30204050934 | exstk = -136.379355976242 | ecoaxstk = 0 | edh = 30.0412765868568 | epot = -1204.22356312684 | etot = -939.571048487724
+41000  ekin = 119.400055141747 |  erot = 135.050653695104 | edyn = 254.450708836852 | ebond = 43.2768927284502 | eexcv = 0 | estk = -820.730401716598 | ehbond = -324.993416798806 | exstk = -140.981615492034 | ecoaxstk = 0 | edh = 30.3644437247216 | epot = -1213.06409755427 | etot = -958.613388717414
+41100  ekin = 134.33158679961 |  erot = 136.304798483562 | edyn = 270.636385283172 | ebond = 43.4969730524224 | eexcv = 0 | estk = -832.280740228402 | ehbond = -332.268584189109 | exstk = -145.054633034598 | ecoaxstk = 0 | edh = 29.9362056412045 | epot = -1236.17077875848 | etot = -965.534393475309
+41200  ekin = 131.50671294659 |  erot = 125.080673443152 | edyn = 256.587386389741 | ebond = 38.9880517735007 | eexcv = 0 | estk = -837.193816330436 | ehbond = -326.226060316272 | exstk = -138.160682162767 | ecoaxstk = 0 | edh = 29.882408999712 | epot = -1232.71009803626 | etot = -976.122711646521
+41300  ekin = 140.546747661121 |  erot = 133.400486581213 | edyn = 273.947234242334 | ebond = 43.4358473839411 | eexcv = 0 | estk = -848.084465476539 | ehbond = -312.783343068012 | exstk = -142.354105688029 | ecoaxstk = 0 | edh = 30.6098737019943 | epot = -1229.17619314665 | etot = -955.228958904311
+41400  ekin = 119.210401399392 |  erot = 132.512079860852 | edyn = 251.722481260244 | ebond = 39.772356400394 | eexcv = 0 | estk = -850.633027084157 | ehbond = -312.444858361535 | exstk = -145.343127706695 | ecoaxstk = 0 | edh = 30.4595811852262 | epot = -1238.18907556677 | etot = -986.466594306523
+41500  ekin = 133.545617187199 |  erot = 156.127213555664 | edyn = 289.672830742863 | ebond = 49.7735261524219 | eexcv = 0 | estk = -828.678002519416 | ehbond = -323.616780947043 | exstk = -142.304463810982 | ecoaxstk = 0 | edh = 29.6397158075508 | epot = -1215.18600531747 | etot = -925.513174574606
+41600  ekin = 117.191223629979 |  erot = 144.678430196112 | edyn = 261.869653826092 | ebond = 41.4431557379453 | eexcv = 0 | estk = -817.158848306171 | ehbond = -311.40323528426 | exstk = -140.469879190536 | ecoaxstk = 0 | edh = 29.8485898983636 | epot = -1197.74021714466 | etot = -935.870563318566
+41700  ekin = 141.197712708209 |  erot = 114.492865642883 | edyn = 255.690578351092 | ebond = 45.2779593047485 | eexcv = 0 | estk = -859.649719917914 | ehbond = -301.599415346956 | exstk = -133.563088475981 | ecoaxstk = 0 | edh = 29.9109188489054 | epot = -1219.6233455872 | etot = -963.932767236106
+41800  ekin = 125.556151420171 |  erot = 137.644078101683 | edyn = 263.200229521855 | ebond = 50.9692018572811 | eexcv = 0 | estk = -835.57453649904 | ehbond = -330.977432955767 | exstk = -142.190541011757 | ecoaxstk = 0 | edh = 30.1458429470322 | epot = -1227.62746566225 | etot = -964.427236140396
+41900  ekin = 119.67073133501 |  erot = 135.903654703751 | edyn = 255.574386038762 | ebond = 51.3170798513951 | eexcv = 0 | estk = -827.040497701494 | ehbond = -307.797928414264 | exstk = -137.003373218279 | ecoaxstk = 0 | edh = 30.1983086900448 | epot = -1190.3264107926 | etot = -934.752024753836
+42000  ekin = 130.295380224985 |  erot = 132.566920933241 | edyn = 262.862301158226 | ebond = 37.933796648158 | eexcv = 0 | estk = -822.476646163126 | ehbond = -300.976758209817 | exstk = -146.265671162282 | ecoaxstk = 0 | edh = 29.0326875760324 | epot = -1202.75259131103 | etot = -939.890290152809
+42100  ekin = 122.389708102409 |  erot = 138.102139742012 | edyn = 260.491847844421 | ebond = 36.7488981156826 | eexcv = 0 | estk = -817.706135563993 | ehbond = -316.781160345446 | exstk = -132.895860367885 | ecoaxstk = 0 | edh = 29.9879885323294 | epot = -1200.64626962931 | etot = -940.154421784891
+42200  ekin = 132.170986714163 |  erot = 127.816690899226 | edyn = 259.987677613389 | ebond = 40.2707055390404 | eexcv = 0 | estk = -843.81444871028 | ehbond = -314.661140455856 | exstk = -138.628394479152 | ecoaxstk = 0 | edh = 30.666412941127 | epot = -1226.16686516512 | etot = -966.179187551731
+42300  ekin = 125.852269137055 |  erot = 122.987087745132 | edyn = 248.839356882187 | ebond = 42.6703740527796 | eexcv = 0 | estk = -826.874471434724 | ehbond = -313.023614627186 | exstk = -136.268551099265 | ecoaxstk = 0 | edh = 29.942212686171 | epot = -1203.55405042222 | etot = -954.714693540036
+42400  ekin = 124.002407107676 |  erot = 140.200056949269 | edyn = 264.202464056945 | ebond = 46.357903911029 | eexcv = 0 | estk = -815.612842621215 | ehbond = -305.709143970355 | exstk = -148.17687571756 | ecoaxstk = 0 | edh = 29.7580552794558 | epot = -1193.38290311865 | etot = -929.180439061701
+42500  ekin = 127.298334471086 |  erot = 144.483944816998 | edyn = 271.782279288083 | ebond = 33.9290758691081 | eexcv = 0 | estk = -820.994797653663 | ehbond = -303.102648565659 | exstk = -136.512320541012 | ecoaxstk = 0 | edh = 29.4843123792396 | epot = -1197.19637851199 | etot = -925.414099223903
+42600  ekin = 131.870287194236 |  erot = 132.453772477197 | edyn = 264.324059671434 | ebond = 43.3047785171933 | eexcv = 0 | estk = -814.100239128458 | ehbond = -321.085441818308 | exstk = -139.681439211 | ecoaxstk = 0 | edh = 29.0970303072765 | epot = -1202.4653113333 | etot = -938.141251661863
+42700  ekin = 138.451940951626 |  erot = 149.954571188734 | edyn = 288.406512140359 | ebond = 40.9779073371553 | eexcv = 0 | estk = -823.0001677241 | ehbond = -330.736847209425 | exstk = -148.271227825603 | ecoaxstk = 0 | edh = 29.1040202945527 | epot = -1231.92631512742 | etot = -943.519802987061
+42800  ekin = 125.544263389029 |  erot = 123.436132265827 | edyn = 248.980395654857 | ebond = 48.2153170115593 | eexcv = 0 | estk = -824.068950593864 | ehbond = -331.621130861306 | exstk = -144.216526990717 | ecoaxstk = 0 | edh = 28.9087763946953 | epot = -1222.78251503963 | etot = -973.802119384775
+42900  ekin = 113.521009728638 |  erot = 133.178989142619 | edyn = 246.699998871256 | ebond = 44.5740992242477 | eexcv = 0 | estk = -827.97429927137 | ehbond = -338.811903318127 | exstk = -131.436003464019 | ecoaxstk = 0 | edh = 29.5845015759747 | epot = -1224.06360525329 | etot = -977.363606382038
+43000  ekin = 126.506287059875 |  erot = 127.564118420532 | edyn = 254.070405480407 | ebond = 38.6297470622546 | eexcv = 0 | estk = -834.875460110992 | ehbond = -328.068604151554 | exstk = -139.505858665559 | ecoaxstk = 0 | edh = 29.8692065410682 | epot = -1233.95096932478 | etot = -979.880563844376
+43100  ekin = 120.73635634076 |  erot = 126.673918351017 | edyn = 247.410274691777 | ebond = 46.0708092124457 | eexcv = 0 | estk = -800.712359454858 | ehbond = -329.66828984784 | exstk = -139.042642225111 | ecoaxstk = 0 | edh = 30.1691768841301 | epot = -1193.18330543123 | etot = -945.773030739455
+43200  ekin = 125.145697215915 |  erot = 135.772644583083 | edyn = 260.918341798998 | ebond = 40.4095423368642 | eexcv = 0 | estk = -821.394697522941 | ehbond = -347.10803471067 | exstk = -144.857977919678 | ecoaxstk = 0 | edh = 30.6186846237031 | epot = -1242.33248319272 | etot = -981.414141393723
+43300  ekin = 126.429118559807 |  erot = 136.154657332453 | edyn = 262.58377589226 | ebond = 35.3820672562261 | eexcv = 0 | estk = -818.67540598314 | ehbond = -340.77253625761 | exstk = -143.362583399545 | ecoaxstk = 0 | edh = 30.4558705266595 | epot = -1236.97258785741 | etot = -974.388811965149
+43400  ekin = 113.8206832047 |  erot = 123.276074278016 | edyn = 237.096757482716 | ebond = 41.2673821844555 | eexcv = 0 | estk = -822.18164004931 | ehbond = -324.195340374247 | exstk = -133.812527698064 | ecoaxstk = 0 | edh = 29.8624653266906 | epot = -1209.05966061047 | etot = -971.962903127759
+43500  ekin = 125.311302584698 |  erot = 128.498964557321 | edyn = 253.810267142019 | ebond = 48.2745716942247 | eexcv = 0 | estk = -815.551637434797 | ehbond = -332.487410031919 | exstk = -136.484110978805 | ecoaxstk = 0 | edh = 29.5937385309401 | epot = -1206.65484822036 | etot = -952.844581078338
+43600  ekin = 139.32198246569 |  erot = 132.766273715013 | edyn = 272.088256180703 | ebond = 49.1698109801968 | eexcv = 0 | estk = -805.640387554667 | ehbond = -327.433302242487 | exstk = -144.250992863647 | ecoaxstk = 0 | edh = 29.9391746556213 | epot = -1198.21569702498 | etot = -926.127440844279
+43700  ekin = 136.494722560792 |  erot = 142.810059050096 | edyn = 279.304781610888 | ebond = 44.0871118661799 | eexcv = 0 | estk = -812.120467724157 | ehbond = -321.758278614867 | exstk = -141.863477186231 | ecoaxstk = 0 | edh = 30.335572770155 | epot = -1201.31953888892 | etot = -922.014757278032
+43800  ekin = 136.692573692794 |  erot = 140.52815856526 | edyn = 277.220732258054 | ebond = 44.3272150616646 | eexcv = 0 | estk = -813.360122643071 | ehbond = -326.438797451603 | exstk = -141.009279352002 | ecoaxstk = 0 | edh = 30.0519281176523 | epot = -1206.42905626736 | etot = -929.208324009305
+43900  ekin = 134.579881282699 |  erot = 121.885498220809 | edyn = 256.465379503508 | ebond = 46.5656541212656 | eexcv = 0 | estk = -813.320991283087 | ehbond = -322.51632192499 | exstk = -139.379505109797 | ecoaxstk = 0 | edh = 29.8572953599788 | epot = -1198.79386883663 | etot = -942.328489333122
+44000  ekin = 135.912684387001 |  erot = 138.766562687915 | edyn = 274.679247074916 | ebond = 49.0232009974276 | eexcv = 0 | estk = -822.686617022612 | ehbond = -322.484091013323 | exstk = -144.748924406791 | ecoaxstk = 0 | edh = 30.3971356215692 | epot = -1210.49929582373 | etot = -935.820048748814
+44100  ekin = 129.244673792498 |  erot = 115.14450200735 | edyn = 244.389175799848 | ebond = 45.8787284931742 | eexcv = 0 | estk = -830.049009274341 | ehbond = -332.858535069781 | exstk = -137.868270096052 | ecoaxstk = 0 | edh = 30.3111524232488 | epot = -1224.58593352375 | etot = -980.196757723903
+44200  ekin = 129.478111647651 |  erot = 151.132348889975 | edyn = 280.610460537627 | ebond = 40.1002492944568 | eexcv = 0 | estk = -832.073234760507 | ehbond = -325.832251094175 | exstk = -145.573107824139 | ecoaxstk = 0 | edh = 29.7404067909474 | epot = -1233.63793759342 | etot = -953.027477055791
+44300  ekin = 131.079216574985 |  erot = 134.456063377805 | edyn = 265.53527995279 | ebond = 36.8844149934311 | eexcv = 0 | estk = -825.065280117363 | ehbond = -319.327178142814 | exstk = -135.802777803429 | ecoaxstk = 0 | edh = 29.4747407353641 | epot = -1213.83608033481 | etot = -948.300800382021
+44400  ekin = 143.749365926354 |  erot = 140.032724079106 | edyn = 283.78209000546 | ebond = 36.4046185038699 | eexcv = 0 | estk = -818.3190108543 | ehbond = -316.268140474431 | exstk = -145.032550379809 | ecoaxstk = 0 | edh = 29.2567141429754 | epot = -1213.95836906169 | etot = -930.176279056235
+44500  ekin = 128.555570281007 |  erot = 128.604850873751 | edyn = 257.160421154758 | ebond = 43.4253458111184 | eexcv = 0 | estk = -832.201989260866 | ehbond = -318.749480493957 | exstk = -138.858654275002 | ecoaxstk = 0 | edh = 29.6350162579606 | epot = -1216.74976196075 | etot = -959.589340805989
+44600  ekin = 138.370379778838 |  erot = 138.946866535126 | edyn = 277.317246313964 | ebond = 31.477669499281 | eexcv = 0 | estk = -813.405743773677 | ehbond = -334.858071854697 | exstk = -142.017518019241 | ecoaxstk = 0 | edh = 29.4756867473721 | epot = -1229.32797740096 | etot = -952.010731086999
+44700  ekin = 139.306111387831 |  erot = 119.698321919103 | edyn = 259.004433306934 | ebond = 42.4178078381912 | eexcv = 0 | estk = -812.227809074825 | ehbond = -322.23367955317 | exstk = -140.625737215838 | ecoaxstk = 0 | edh = 29.6303112958061 | epot = -1203.03910670984 | etot = -944.034673402902
+44800  ekin = 138.114387786287 |  erot = 128.636954511634 | edyn = 266.751342297921 | ebond = 31.6569935352329 | eexcv = 0 | estk = -826.611928804018 | ehbond = -327.735686438815 | exstk = -148.892663482135 | ecoaxstk = 0 | edh = 29.2180025673872 | epot = -1242.36528262235 | etot = -975.613940324425
+44900  ekin = 133.047278809967 |  erot = 134.621866102876 | edyn = 267.669144912843 | ebond = 41.2820714329109 | eexcv = 0 | estk = -828.787178360814 | ehbond = -328.042964318359 | exstk = -135.514530537241 | ecoaxstk = 0 | edh = 30.037489976767 | epot = -1221.02511180674 | etot = -953.355966893893
+45000  ekin = 140.612337106465 |  erot = 122.139999270692 | edyn = 262.752336377157 | ebond = 51.1688280401188 | eexcv = 0 | estk = -818.797584679563 | ehbond = -315.419988030217 | exstk = -142.592583801586 | ecoaxstk = 0 | edh = 30.3451332050078 | epot = -1195.29619526624 | etot = -932.543858889083
+45100  ekin = 137.313788087525 |  erot = 134.931861137574 | edyn = 272.245649225099 | ebond = 41.8763490026521 | eexcv = 0 | estk = -810.377003625023 | ehbond = -313.049271793637 | exstk = -144.877211144017 | ecoaxstk = 0 | edh = 30.0821263828613 | epot = -1196.34501117716 | etot = -924.099361952065
+45200  ekin = 129.830354415473 |  erot = 129.879776424236 | edyn = 259.710130839709 | ebond = 54.142850173842 | eexcv = 0 | estk = -838.029614430822 | ehbond = -303.607822408377 | exstk = -135.363120585889 | ecoaxstk = 0 | edh = 30.1107919362838 | epot = -1192.74691531496 | etot = -933.036784475254
+45300  ekin = 133.300999239246 |  erot = 131.849276452833 | edyn = 265.150275692079 | ebond = 41.8879353628825 | eexcv = 0 | estk = -831.815831052907 | ehbond = -318.418427450423 | exstk = -130.81414962821 | ecoaxstk = 0 | edh = 29.1265138634994 | epot = -1210.03395890516 | etot = -944.88368321308
+45400  ekin = 137.385209037449 |  erot = 130.932441312188 | edyn = 268.317650349638 | ebond = 43.1319361616556 | eexcv = 0 | estk = -818.656073204228 | ehbond = -340.725079145465 | exstk = -146.338426477984 | ecoaxstk = 0 | edh = 28.8404541820671 | epot = -1233.74718848395 | etot = -965.429538134317
+45500  ekin = 129.949721598931 |  erot = 132.167289453399 | edyn = 262.11701105233 | ebond = 40.0756111446849 | eexcv = 0 | estk = -817.324346302466 | ehbond = -313.402647312518 | exstk = -143.55975934235 | ecoaxstk = 0 | edh = 28.8496532891205 | epot = -1205.36148852353 | etot = -943.244477471198
+45600  ekin = 144.1951774502 |  erot = 124.219766040422 | edyn = 268.414943490622 | ebond = 46.6886828401907 | eexcv = 0 | estk = -823.369713988901 | ehbond = -342.530442977916 | exstk = -145.652216778938 | ecoaxstk = 0 | edh = 28.6185440421517 | epot = -1236.24514686341 | etot = -967.83020337279
+45700  ekin = 121.181862832783 |  erot = 127.69709124823 | edyn = 248.878954081013 | ebond = 39.1677498836145 | eexcv = 0 | estk = -818.918110242091 | ehbond = -324.959732863324 | exstk = -146.341742040615 | ecoaxstk = 0 | edh = 28.618677031715 | epot = -1222.4331582307 | etot = -973.554204149687
+45800  ekin = 141.628833364252 |  erot = 121.954057925841 | edyn = 263.582891290093 | ebond = 45.6222654901311 | eexcv = 0 | estk = -825.03902087169 | ehbond = -321.105908698273 | exstk = -149.459452257507 | ecoaxstk = 0 | edh = 28.5892469593367 | epot = -1221.392869378 | etot = -957.809978087909
+45900  ekin = 118.076368653856 |  erot = 123.552464469802 | edyn = 241.628833123658 | ebond = 38.2479699818399 | eexcv = 0 | estk = -820.437109438926 | ehbond = -315.915381018391 | exstk = -144.270951717102 | ecoaxstk = 0 | edh = 28.6613502085827 | epot = -1213.714121984 | etot = -972.085288860339
+46000  ekin = 134.102135985223 |  erot = 145.699260191304 | edyn = 279.801396176528 | ebond = 35.7595918796232 | eexcv = 0 | estk = -831.758781423611 | ehbond = -312.030491374375 | exstk = -138.136209328242 | ecoaxstk = 0 | edh = 29.2062501234251 | epot = -1216.95964012318 | etot = -937.158243946652
+46100  ekin = 142.485246976824 |  erot = 137.424266104927 | edyn = 279.909513081751 | ebond = 35.996752274008 | eexcv = 0 | estk = -824.66282295675 | ehbond = -321.738014195353 | exstk = -139.597878770794 | ecoaxstk = 0 | edh = 29.6525072862326 | epot = -1220.34945636266 | etot = -940.439943280906
+46200  ekin = 124.129183428462 |  erot = 125.035288597784 | edyn = 249.164472026246 | ebond = 41.17798734663 | eexcv = 0 | estk = -835.577470587397 | ehbond = -323.824462301542 | exstk = -137.104626358276 | ecoaxstk = 0 | edh = 29.7842327612777 | epot = -1225.54433913931 | etot = -976.379867113061
+46300  ekin = 112.282498013782 |  erot = 125.048290689771 | edyn = 237.330788703553 | ebond = 39.4456715649131 | eexcv = 0 | estk = -808.281726740479 | ehbond = -322.326506741317 | exstk = -143.407448881748 | ecoaxstk = 0 | edh = 29.75278021726 | epot = -1204.81723058137 | etot = -967.486441877818
+46400  ekin = 125.481463657157 |  erot = 129.015463019982 | edyn = 254.496926677139 | ebond = 45.915004393859 | eexcv = 0 | estk = -823.44877894989 | ehbond = -324.651563566894 | exstk = -132.257156391495 | ecoaxstk = 0 | edh = 29.5655969595391 | epot = -1204.87689755488 | etot = -950.379970877741
+46500  ekin = 139.97510337549 |  erot = 127.20967268921 | edyn = 267.1847760647 | ebond = 35.6453979232847 | eexcv = 0 | estk = -832.135919401276 | ehbond = -301.478749989388 | exstk = -142.583806331682 | ecoaxstk = 0 | edh = 29.3013951381354 | epot = -1211.25168266093 | etot = -944.066906596226
+46600  ekin = 127.088582872322 |  erot = 119.842754079716 | edyn = 246.931336952037 | ebond = 43.4094374834357 | eexcv = 0 | estk = -829.16620467106 | ehbond = -322.180329155392 | exstk = -142.536552732349 | ecoaxstk = 0 | edh = 29.3030563430425 | epot = -1221.17059273232 | etot = -974.239255780284
+46700  ekin = 124.339592449282 |  erot = 123.113655861032 | edyn = 247.453248310314 | ebond = 42.8124198892925 | eexcv = 0 | estk = -818.726394692069 | ehbond = -329.81776948778 | exstk = -139.222092518314 | ecoaxstk = 0 | edh = 29.2592871467085 | epot = -1215.69454966216 | etot = -968.241301351848
+46800  ekin = 117.828634697435 |  erot = 135.858623646511 | edyn = 253.687258343946 | ebond = 38.6135571054713 | eexcv = 0 | estk = -832.235218005811 | ehbond = -314.935072350971 | exstk = -136.558724929907 | ecoaxstk = 0 | edh = 29.44064388445 | epot = -1215.67481429677 | etot = -961.987555952821
+46900  ekin = 118.051404693443 |  erot = 131.486502858359 | edyn = 249.537907551802 | ebond = 36.2620749581343 | eexcv = 0 | estk = -829.138718372388 | ehbond = -322.854179343226 | exstk = -140.875879961572 | ecoaxstk = 0 | edh = 29.7760761164864 | epot = -1226.83062660256 | etot = -977.292719050762
+47000  ekin = 110.939217473293 |  erot = 134.248346016968 | edyn = 245.187563490261 | ebond = 47.2423516215404 | eexcv = 0 | estk = -842.410969052553 | ehbond = -326.968979799891 | exstk = -132.614110183923 | ecoaxstk = 0 | edh = 29.9471528399311 | epot = -1224.8045545749 | etot = -979.616991084635
+47100  ekin = 128.71281461694 |  erot = 129.507097102686 | edyn = 258.219911719627 | ebond = 47.5190181286899 | eexcv = 0 | estk = -838.750283646258 | ehbond = -317.402839863868 | exstk = -140.366842623104 | ecoaxstk = 0 | edh = 30.2399731611561 | epot = -1218.76097484338 | etot = -960.541063123758
+47200  ekin = 116.88546357825 |  erot = 135.57775053718 | edyn = 252.46321411543 | ebond = 37.9300066093705 | eexcv = 0 | estk = -830.645726960165 | ehbond = -339.000209181713 | exstk = -136.756921721886 | ecoaxstk = 0 | edh = 29.6535427092788 | epot = -1238.81930854512 | etot = -986.356094429685
+47300  ekin = 123.690896342343 |  erot = 116.966644742634 | edyn = 240.657541084977 | ebond = 44.1500886906891 | eexcv = 0 | estk = -822.77156833856 | ehbond = -320.184311359158 | exstk = -134.1448676782 | ecoaxstk = 0 | edh = 30.1391245590161 | epot = -1202.81153412621 | etot = -962.153993041236
+47400  ekin = 113.550996747748 |  erot = 131.799038788798 | edyn = 245.350035536545 | ebond = 37.3247763169692 | eexcv = 0 | estk = -830.478238645103 | ehbond = -308.575791375132 | exstk = -139.820842456464 | ecoaxstk = 0 | edh = 30.7357374343114 | epot = -1210.81435872542 | etot = -965.464323188873
+47500  ekin = 134.182427858836 |  erot = 151.363863043105 | edyn = 285.546290901942 | ebond = 41.9840487314379 | eexcv = 1.36551446007832 | estk = -845.657988497728 | ehbond = -319.875577539805 | exstk = -146.114123800822 | ecoaxstk = 0 | edh = 30.3806022107759 | epot = -1237.91752443606 | etot = -952.371233534121
+47600  ekin = 144.56110518191 |  erot = 123.594505386664 | edyn = 268.155610568574 | ebond = 45.6883055483977 | eexcv = 0 | estk = -837.5893633205 | ehbond = -312.267021677485 | exstk = -139.092869206918 | ecoaxstk = 0 | edh = 30.1795956059419 | epot = -1213.08135305056 | etot = -944.925742481989
+47700  ekin = 129.269946060217 |  erot = 129.216899764065 | edyn = 258.486845824282 | ebond = 39.4446282442402 | eexcv = 0 | estk = -839.54492552485 | ehbond = -297.746509453056 | exstk = -157.218337745344 | ecoaxstk = 0 | edh = 29.415864134888 | epot = -1225.64928034412 | etot = -967.162434519839
+47800  ekin = 116.889806224109 |  erot = 120.042675078372 | edyn = 236.93248130248 | ebond = 36.0171039680145 | eexcv = 0 | estk = -829.843988480333 | ehbond = -315.437034097772 | exstk = -144.357296502317 | ecoaxstk = 0 | edh = 29.5221316191847 | epot = -1224.09908349322 | etot = -987.166602190743
+47900  ekin = 119.965197951981 |  erot = 121.82455943772 | edyn = 241.789757389701 | ebond = 41.9268225998578 | eexcv = 0 | estk = -825.676857954729 | ehbond = -315.845672718315 | exstk = -146.11812365031 | ecoaxstk = 0 | edh = 29.6057355027916 | epot = -1216.1080962207 | etot = -974.318338831004
+48000  ekin = 127.611826368774 |  erot = 118.971616418451 | edyn = 246.583442787224 | ebond = 47.2987999756698 | eexcv = 0.852992074468684 | estk = -823.090011900059 | ehbond = -308.621275244694 | exstk = -142.640574461592 | ecoaxstk = 0 | edh = 29.7628506157136 | epot = -1196.43721894049 | etot = -949.85377615327
+48100  ekin = 115.494353489084 |  erot = 141.191195161503 | edyn = 256.685548650587 | ebond = 47.0343609274875 | eexcv = 0 | estk = -829.528091429311 | ehbond = -310.670354970765 | exstk = -140.821055193831 | ecoaxstk = 0 | edh = 30.8949200124178 | epot = -1203.090220654 | etot = -946.404672003414
+48200  ekin = 117.405436385811 |  erot = 139.578750689669 | edyn = 256.98418707548 | ebond = 39.2001170757324 | eexcv = 0 | estk = -822.511789501329 | ehbond = -318.334175772777 | exstk = -140.68813421258 | ecoaxstk = 0 | edh = 30.6376930887412 | epot = -1211.69628932221 | etot = -954.712102246732
+48300  ekin = 136.507851918029 |  erot = 129.315364009703 | edyn = 265.823215927732 | ebond = 40.9145107567082 | eexcv = 0 | estk = -840.756205051989 | ehbond = -300.308536891242 | exstk = -142.558336129587 | ecoaxstk = 0 | edh = 30.5883019028607 | epot = -1212.12026541325 | etot = -946.297049485517
+48400  ekin = 132.39744797488 |  erot = 135.016110199333 | edyn = 267.413558174212 | ebond = 43.8364816565785 | eexcv = 0 | estk = -832.967109413689 | ehbond = -326.355996982802 | exstk = -145.037017563394 | ecoaxstk = 0 | edh = 29.6531462665831 | epot = -1230.87049603672 | etot = -963.45693786251
+48500  ekin = 127.514801594339 |  erot = 129.963269142151 | edyn = 257.47807073649 | ebond = 36.7879119611337 | eexcv = 0 | estk = -847.678369134644 | ehbond = -312.841000078787 | exstk = -136.863968427117 | ecoaxstk = 0 | edh = 30.5698589996503 | epot = -1230.02556667976 | etot = -972.547495943273
+48600  ekin = 123.806676526878 |  erot = 131.934028070922 | edyn = 255.7407045978 | ebond = 37.2674898974202 | eexcv = 0 | estk = -844.306599105139 | ehbond = -311.692876705642 | exstk = -139.461960836634 | ecoaxstk = 0 | edh = 30.88311558465 | epot = -1227.31083116535 | etot = -971.570126567545
+48700  ekin = 126.68196894014 |  erot = 122.294052664549 | edyn = 248.976021604689 | ebond = 42.0530226826124 | eexcv = 0 | estk = -831.33801848738 | ehbond = -314.067619669684 | exstk = -146.070101238496 | ecoaxstk = 0 | edh = 30.9105932824792 | epot = -1218.51212343047 | etot = -969.536101825779
+48800  ekin = 125.479469344764 |  erot = 135.102208221214 | edyn = 260.581677565977 | ebond = 47.3576513315816 | eexcv = 0 | estk = -846.459868239752 | ehbond = -321.661808820258 | exstk = -130.02588771478 | ecoaxstk = 0 | edh = 31.0358143224456 | epot = -1219.75409912076 | etot = -959.172421554786
+48900  ekin = 126.069152680439 |  erot = 142.955798350419 | edyn = 269.024951030858 | ebond = 42.3052049405793 | eexcv = 0 | estk = -838.438623804599 | ehbond = -318.357850065968 | exstk = -135.952470619372 | ecoaxstk = 0 | edh = 30.2063264824289 | epot = -1220.23741306693 | etot = -951.212462036073
+49000  ekin = 128.511059812784 |  erot = 110.585247906181 | edyn = 239.096307718965 | ebond = 42.1074244604231 | eexcv = 0 | estk = -850.883265870535 | ehbond = -315.016414817508 | exstk = -128.673467078524 | ecoaxstk = 0 | edh = 30.6853631705612 | epot = -1221.78036013558 | etot = -982.684052416618
+49100  ekin = 148.146281579411 |  erot = 130.786819726945 | edyn = 278.933101306356 | ebond = 40.1166966878852 | eexcv = 0 | estk = -831.258820406852 | ehbond = -328.942878557299 | exstk = -136.062917704334 | ecoaxstk = 0 | edh = 30.3797443597932 | epot = -1225.76817562081 | etot = -946.835074314451
+49200  ekin = 135.389706912852 |  erot = 130.245260088792 | edyn = 265.634967001644 | ebond = 37.3364370921651 | eexcv = 0 | estk = -823.187711955285 | ehbond = -323.238056667915 | exstk = -142.160149356684 | ecoaxstk = 0 | edh = 30.3573685345063 | epot = -1220.89211235321 | etot = -955.257145351569
+49300  ekin = 141.36733296679 |  erot = 123.437211528893 | edyn = 264.804544495684 | ebond = 48.6417987287793 | eexcv = 0 | estk = -827.051888241089 | ehbond = -308.286316669751 | exstk = -144.373533863056 | ecoaxstk = 0 | edh = 30.3168614958081 | epot = -1200.75307854931 | etot = -935.948534053625
+49400  ekin = 120.928345715243 |  erot = 137.688689883547 | edyn = 258.61703559879 | ebond = 40.3891766407278 | eexcv = 0.132049477304131 | estk = -848.374036312275 | ehbond = -304.350698706634 | exstk = -138.903171321113 | ecoaxstk = 0 | edh = 30.9710140394679 | epot = -1220.13566618252 | etot = -961.518630583733
+49500  ekin = 134.921927067459 |  erot = 134.985365407695 | edyn = 269.907292475154 | ebond = 37.5262228387305 | eexcv = 0 | estk = -840.550872806529 | ehbond = -288.43870174884 | exstk = -142.090436964674 | ecoaxstk = 0 | edh = 30.6365373275802 | epot = -1202.91725135373 | etot = -933.009958878578
+49600  ekin = 130.281787847507 |  erot = 138.960231473501 | edyn = 269.242019321008 | ebond = 42.6897985271923 | eexcv = 0 | estk = -834.71269692507 | ehbond = -314.416581393586 | exstk = -141.289242212807 | ecoaxstk = 0 | edh = 30.4119541838245 | epot = -1217.31676782045 | etot = -948.074748499438
+49700  ekin = 138.974132591204 |  erot = 126.595022348349 | edyn = 265.569154939552 | ebond = 45.9817266637864 | eexcv = 0 | estk = -807.831671315802 | ehbond = -324.714479111784 | exstk = -134.325234106485 | ecoaxstk = 0 | edh = 30.3400774408975 | epot = -1190.54958042939 | etot = -924.980425489835
+49800  ekin = 134.647605959514 |  erot = 138.492694927497 | edyn = 273.14030088701 | ebond = 43.2696727790155 | eexcv = 0 | estk = -820.092499908747 | ehbond = -308.124312172746 | exstk = -145.570844672638 | ecoaxstk = 0 | edh = 30.1217494064128 | epot = -1200.3962345687 | etot = -927.255933681693
+49900  ekin = 128.494676090249 |  erot = 127.38538381449 | edyn = 255.880059904739 | ebond = 41.6021751165027 | eexcv = 0 | estk = -832.560108814029 | ehbond = -326.038900500088 | exstk = -136.72283176459 | ecoaxstk = 0 | edh = 29.82230526049 | epot = -1223.89736070172 | etot = -968.017300796976
+50000  ekin = 121.618819430732 |  erot = 128.719479223557 | edyn = 250.338298654288 | ebond = 42.381959655947 | eexcv = 0 | estk = -827.421789095375 | ehbond = -327.616882132928 | exstk = -139.757284241989 | ecoaxstk = 0 | edh = 29.8757848951111 | epot = -1222.53821091923 | etot = -972.199912264945
+50100  ekin = 124.901912448929 |  erot = 121.097326446787 | edyn = 245.999238895716 | ebond = 42.1058477476473 | eexcv = 0 | estk = -817.55200435136 | ehbond = -321.145474913799 | exstk = -142.869025337271 | ecoaxstk = 0 | edh = 30.0044679671231 | epot = -1209.45618888766 | etot = -963.456949991943
+50200  ekin = 120.227937837622 |  erot = 130.763791686122 | edyn = 250.991729523744 | ebond = 39.3260300570065 | eexcv = 0 | estk = -820.345222240655 | ehbond = -343.432344532796 | exstk = -134.942687574612 | ecoaxstk = 0 | edh = 29.984912396811 | epot = -1229.40931189425 | etot = -978.417582370501
+50300  ekin = 139.160140714855 |  erot = 125.270784827675 | edyn = 264.430925542531 | ebond = 40.1705237329885 | eexcv = 0 | estk = -825.201774256421 | ehbond = -345.74970130834 | exstk = -142.091960029261 | ecoaxstk = 0 | edh = 29.7022065914529 | epot = -1243.17070526958 | etot = -978.73977972705
+50400  ekin = 139.995917291441 |  erot = 126.659934445425 | edyn = 266.655851736866 | ebond = 30.8664152625197 | eexcv = 0 | estk = -824.178287578316 | ehbond = -332.139847868843 | exstk = -146.653267725792 | ecoaxstk = 0 | edh = 30.5076339869244 | epot = -1241.59735392351 | etot = -974.941502186641
+50500  ekin = 150.607601410739 |  erot = 120.920114146629 | edyn = 271.527715557368 | ebond = 37.4152499233877 | eexcv = 0 | estk = -813.571791659357 | ehbond = -333.84820009404 | exstk = -145.563129433593 | ecoaxstk = 0 | edh = 30.5228616190796 | epot = -1225.04500964452 | etot = -953.517294087155
+50600  ekin = 130.823925090371 |  erot = 144.267070884371 | edyn = 275.090995974742 | ebond = 39.6528632799439 | eexcv = 0 | estk = -800.985085088907 | ehbond = -342.014022284152 | exstk = -140.715230807935 | ecoaxstk = 0 | edh = 29.9457005863741 | epot = -1214.11577431468 | etot = -939.024778339934
+50700  ekin = 129.664688977996 |  erot = 141.40319250389 | edyn = 271.067881481886 | ebond = 46.7982981846358 | eexcv = 2.0130753498878 | estk = -823.155685351573 | ehbond = -331.624337673227 | exstk = -131.911939174247 | ecoaxstk = 0 | edh = 29.6983648163353 | epot = -1208.18222384819 | etot = -937.114342366301
+50800  ekin = 142.099447579198 |  erot = 146.67183968678 | edyn = 288.771287265978 | ebond = 46.1955313929902 | eexcv = 0 | estk = -818.936123772578 | ehbond = -325.727734852149 | exstk = -142.022441634636 | ecoaxstk = 0 | edh = 29.6583224883633 | epot = -1210.83244637801 | etot = -922.061159112031
+50900  ekin = 138.940472163212 |  erot = 137.472334203019 | edyn = 276.412806366231 | ebond = 43.1555616238025 | eexcv = 0 | estk = -806.298841350249 | ehbond = -344.596274028012 | exstk = -141.227965462846 | ecoaxstk = 0 | edh = 30.1530122352236 | epot = -1218.81450698208 | etot = -942.401700615849
+51000  ekin = 157.164395143206 |  erot = 138.18681482208 | edyn = 295.351209965286 | ebond = 41.9700299390137 | eexcv = 0 | estk = -821.740949172314 | ehbond = -338.077104136618 | exstk = -141.427032976595 | ecoaxstk = 0 | edh = 29.4168027034102 | epot = -1229.8582536431 | etot = -934.507043677816
+51100  ekin = 143.674816968444 |  erot = 127.074235720906 | edyn = 270.749052689349 | ebond = 47.1697378624615 | eexcv = 0 | estk = -823.893726805983 | ehbond = -349.742699552194 | exstk = -150.599446745247 | ecoaxstk = 0 | edh = 29.0360609551444 | epot = -1248.03007428582 | etot = -977.281021596468
+51200  ekin = 121.070150240992 |  erot = 129.774405409805 | edyn = 250.844555650797 | ebond = 53.7313419691521 | eexcv = 0 | estk = -817.999900684634 | ehbond = -346.966922299536 | exstk = -143.738922138059 | ecoaxstk = 0 | edh = 28.9897999332362 | epot = -1225.98460321984 | etot = -975.140047569044
+51300  ekin = 130.577903842846 |  erot = 143.996992468729 | edyn = 274.574896311575 | ebond = 39.4087269795835 | eexcv = 0 | estk = -814.974190697073 | ehbond = -346.776801439195 | exstk = -145.933132135356 | ecoaxstk = 0 | edh = 29.1827508807121 | epot = -1239.09264641133 | etot = -964.517750099753
+51400  ekin = 135.284585836863 |  erot = 135.786601418108 | edyn = 271.071187254972 | ebond = 36.7884238178647 | eexcv = 0 | estk = -817.777251915798 | ehbond = -336.010262794621 | exstk = -149.995443708955 | ecoaxstk = 0 | edh = 29.5859477818825 | epot = -1237.40858681963 | etot = -966.337399564655
+51500  ekin = 127.249371841643 |  erot = 124.652060687139 | edyn = 251.901432528781 | ebond = 35.004138559064 | eexcv = 0 | estk = -804.384686446371 | ehbond = -344.42672361931 | exstk = -151.33096054465 | ecoaxstk = 0 | edh = 29.1536035838348 | epot = -1235.98462846743 | etot = -984.08319593865
+51600  ekin = 128.159654195987 |  erot = 138.264875779376 | edyn = 266.424529975363 | ebond = 41.2891167026071 | eexcv = 0 | estk = -793.233135563619 | ehbond = -345.720967885023 | exstk = -145.266551404459 | ecoaxstk = 0 | edh = 28.4415112524832 | epot = -1214.49002689801 | etot = -948.065496922648
+51700  ekin = 146.365503992696 |  erot = 113.064109237468 | edyn = 259.429613230164 | ebond = 41.6766920607388 | eexcv = 0 | estk = -825.89460716535 | ehbond = -348.058664327534 | exstk = -153.584654890677 | ecoaxstk = 0 | edh = 28.908137737628 | epot = -1256.95309658519 | etot = -997.523483355031
+51800  ekin = 140.774577381877 |  erot = 121.311083840098 | edyn = 262.085661221975 | ebond = 36.0271459978294 | eexcv = 0 | estk = -794.146958997682 | ehbond = -332.559605386748 | exstk = -159.135849024951 | ecoaxstk = 0 | edh = 28.8645039317046 | epot = -1220.95076347985 | etot = -958.865102257872
+51900  ekin = 140.844565082023 |  erot = 136.112093606088 | edyn = 276.956658688111 | ebond = 47.6024852109077 | eexcv = 0 | estk = -797.365355836291 | ehbond = -335.942926972752 | exstk = -150.068227907907 | ecoaxstk = 0 | edh = 29.1544403508166 | epot = -1206.61958515522 | etot = -929.662926467113
+52000  ekin = 125.239362923722 |  erot = 138.906426896712 | edyn = 264.145789820434 | ebond = 48.2384088468292 | eexcv = 0 | estk = -816.571908503572 | ehbond = -318.396194104982 | exstk = -150.796515153693 | ecoaxstk = 0 | edh = 28.9133093226375 | epot = -1208.61289959278 | etot = -944.467109772346
+52100  ekin = 128.528888649658 |  erot = 139.725475785554 | edyn = 268.254364435212 | ebond = 46.1171565077571 | eexcv = 0 | estk = -803.477551961441 | ehbond = -345.778183730736 | exstk = -144.805332653077 | ecoaxstk = 0 | edh = 28.7196611061079 | epot = -1219.22425073139 | etot = -950.969886296176
+52200  ekin = 138.592927789762 |  erot = 144.048208019982 | edyn = 282.641135809744 | ebond = 39.878101359947 | eexcv = 0.412768384327697 | estk = -819.583254515356 | ehbond = -319.655840727157 | exstk = -152.718396602148 | ecoaxstk = 0 | edh = 29.2487198500211 | epot = -1222.41790225037 | etot = -939.776766440621
+52300  ekin = 140.487814177121 |  erot = 123.234664492482 | edyn = 263.722478669602 | ebond = 34.4127908097415 | eexcv = 0 | estk = -796.182749394291 | ehbond = -353.431740709101 | exstk = -144.561376613463 | ecoaxstk = 0 | edh = 28.662517861657 | epot = -1231.10055804546 | etot = -967.378079375854
+52400  ekin = 116.809056363517 |  erot = 130.493914902067 | edyn = 247.302971265584 | ebond = 45.28577781368 | eexcv = 0 | estk = -809.995167004138 | ehbond = -336.40050724389 | exstk = -151.755778734901 | ecoaxstk = 0 | edh = 28.7596149276089 | epot = -1224.10606024164 | etot = -976.803088976056
+52500  ekin = 134.002764128772 |  erot = 149.001800784389 | edyn = 283.004564913161 | ebond = 49.2255924682958 | eexcv = 0 | estk = -821.189371149283 | ehbond = -337.403059791024 | exstk = -159.758818389288 | ecoaxstk = 0 | edh = 28.226850181859 | epot = -1240.89880667944 | etot = -957.894241766279
+52600  ekin = 133.885279857927 |  erot = 149.52144613556 | edyn = 283.406725993487 | ebond = 47.6049730874587 | eexcv = 0 | estk = -804.434020070177 | ehbond = -352.432875980351 | exstk = -157.303580787045 | ecoaxstk = 0 | edh = 27.8335998017327 | epot = -1238.73190394838 | etot = -955.325177954895
+52700  ekin = 112.935497413331 |  erot = 130.403333617907 | edyn = 243.338831031238 | ebond = 43.3560297452059 | eexcv = 0 | estk = -802.346803623198 | ehbond = -344.623162865452 | exstk = -154.289112462955 | ecoaxstk = 0 | edh = 28.2203264184607 | epot = -1229.68272278794 | etot = -986.3438917567
+52800  ekin = 126.789050341873 |  erot = 120.679030663348 | edyn = 247.468081005221 | ebond = 45.9572341569356 | eexcv = 0 | estk = -818.30530989005 | ehbond = -332.946706585737 | exstk = -155.793789258085 | ecoaxstk = 0 | edh = 28.3701874044525 | epot = -1232.71838417248 | etot = -985.250303167263
+52900  ekin = 120.19471665491 |  erot = 125.865963328677 | edyn = 246.060679983586 | ebond = 45.1728171759666 | eexcv = 0 | estk = -820.358324233572 | ehbond = -345.964759316945 | exstk = -152.018599264713 | ecoaxstk = 0 | edh = 28.2425526779726 | epot = -1244.92631296129 | etot = -998.865632977705
+53000  ekin = 128.21094993312 |  erot = 131.974869357271 | edyn = 260.185819290391 | ebond = 36.7634218244466 | eexcv = 0 | estk = -829.080714759455 | ehbond = -330.473529063207 | exstk = -156.034168426021 | ecoaxstk = 0 | edh = 28.39250189355 | epot = -1250.43248853069 | etot = -990.246669240296
+53100  ekin = 117.592923475707 |  erot = 129.740260834679 | edyn = 247.333184310386 | ebond = 38.32171499342 | eexcv = 0 | estk = -826.808496624902 | ehbond = -338.77517503711 | exstk = -149.532051370805 | ecoaxstk = 0 | edh = 28.9947014812248 | epot = -1247.79930655817 | etot = -1000.46612224779
+53200  ekin = 130.899809309572 |  erot = 125.603777941876 | edyn = 256.503587251448 | ebond = 42.1297821139502 | eexcv = 0 | estk = -801.989756434392 | ehbond = -333.433346776524 | exstk = -150.857144409973 | ecoaxstk = 0 | edh = 28.8193405340315 | epot = -1215.33112497291 | etot = -958.827537721459
+53300  ekin = 133.105687533446 |  erot = 139.916504732453 | edyn = 273.022192265899 | ebond = 32.3200924771206 | eexcv = 0 | estk = -791.432850793335 | ehbond = -346.435247804331 | exstk = -149.447743193374 | ecoaxstk = 0 | edh = 28.9338745707395 | epot = -1226.06187474318 | etot = -953.039682477282
+53400  ekin = 134.36104542764 |  erot = 121.936527605982 | edyn = 256.297573033622 | ebond = 43.8017162915651 | eexcv = 0 | estk = -805.621797456833 | ehbond = -352.264182877008 | exstk = -144.50449213032 | ecoaxstk = 0 | edh = 28.724779786886 | epot = -1229.86397638571 | etot = -973.566403352087
+53500  ekin = 129.211403886091 |  erot = 127.282266835245 | edyn = 256.493670721336 | ebond = 35.2168165096199 | eexcv = 0 | estk = -819.216722266498 | ehbond = -344.092010275017 | exstk = -144.695491170117 | ecoaxstk = 0 | edh = 28.3177613187863 | epot = -1244.46964588323 | etot = -987.97597516189
+53600  ekin = 135.839561702358 |  erot = 138.881568999264 | edyn = 274.721130701622 | ebond = 37.7666738815236 | eexcv = 0 | estk = -828.105677476901 | ehbond = -331.622971521262 | exstk = -144.410859820654 | ecoaxstk = 0 | edh = 28.7956460831718 | epot = -1237.57718885412 | etot = -962.856058152501
+53700  ekin = 126.932995249658 |  erot = 124.315516896428 | edyn = 251.248512146085 | ebond = 48.5018877773047 | eexcv = 0 | estk = -812.923046323843 | ehbond = -343.161064971027 | exstk = -141.077350985961 | ecoaxstk = 0 | edh = 28.851781675604 | epot = -1219.80779282792 | etot = -968.559280681837
+53800  ekin = 131.752106187308 |  erot = 135.833819399385 | edyn = 267.585925586693 | ebond = 42.4596877912875 | eexcv = 0 | estk = -818.530339040365 | ehbond = -323.046353713586 | exstk = -153.293477579352 | ecoaxstk = 0 | edh = 28.1026692704622 | epot = -1224.30781327155 | etot = -956.721887684861
+53900  ekin = 128.905304137943 |  erot = 150.006073390419 | edyn = 278.911377528362 | ebond = 49.6285717603038 | eexcv = 0 | estk = -820.756644987444 | ehbond = -336.472070300378 | exstk = -149.199792037032 | ecoaxstk = 0 | edh = 28.3031772887082 | epot = -1228.49675827584 | etot = -949.58538074748
+54000  ekin = 124.423442985358 |  erot = 134.780816019537 | edyn = 259.204259004895 | ebond = 47.6709630205293 | eexcv = 0 | estk = -818.627737458607 | ehbond = -338.344743314954 | exstk = -158.976791164273 | ecoaxstk = 0 | edh = 27.8515966689293 | epot = -1240.42671224838 | etot = -981.222453243481
+54100  ekin = 124.316335284301 |  erot = 128.481593615891 | edyn = 252.797928900191 | ebond = 33.694482520726 | eexcv = 0 | estk = -806.389261816241 | ehbond = -339.4639548051 | exstk = -146.023370709284 | ecoaxstk = 0 | edh = 27.9917263873763 | epot = -1230.19037842252 | etot = -977.392449522331
+54200  ekin = 133.933731416317 |  erot = 129.691714354364 | edyn = 263.625445770681 | ebond = 44.5711051058346 | eexcv = 0 | estk = -826.718139373324 | ehbond = -314.608247987978 | exstk = -156.597951725944 | ecoaxstk = 0 | edh = 28.1579451486578 | epot = -1225.19528883275 | etot = -961.569843062073
+54300  ekin = 154.509369310651 |  erot = 132.678562100551 | edyn = 287.187931411202 | ebond = 37.8044953935755 | eexcv = 0 | estk = -817.459433132883 | ehbond = -342.943007529178 | exstk = -144.833724456475 | ecoaxstk = 0 | edh = 27.9894804485088 | epot = -1239.44218927645 | etot = -952.254257865251
+54400  ekin = 159.982404760931 |  erot = 130.174423476202 | edyn = 290.156828237133 | ebond = 41.8573338099658 | eexcv = 0 | estk = -794.107802944198 | ehbond = -354.704181073478 | exstk = -149.965649065632 | ecoaxstk = 0 | edh = 27.7966199449381 | epot = -1229.1236793284 | etot = -938.966851091271
+54500  ekin = 133.750838733646 |  erot = 127.858974066972 | edyn = 261.609812800617 | ebond = 40.0430957224279 | eexcv = 0 | estk = -805.524068551823 | ehbond = -325.287677229064 | exstk = -151.48493949597 | ecoaxstk = 0 | edh = 28.2557379387721 | epot = -1213.99785161566 | etot = -952.38803881504
+54600  ekin = 121.972641470273 |  erot = 138.440527682126 | edyn = 260.413169152399 | ebond = 41.6086082544679 | eexcv = 0 | estk = -814.588767302262 | ehbond = -325.966235083756 | exstk = -153.722426250582 | ecoaxstk = 0 | edh = 28.409916815974 | epot = -1224.25890356616 | etot = -963.845734413759
+54700  ekin = 127.005691844171 |  erot = 133.56620131905 | edyn = 260.571893163221 | ebond = 48.2502124881856 | eexcv = 0 | estk = -799.531405566005 | ehbond = -332.706755884552 | exstk = -146.007932295583 | ecoaxstk = 0 | edh = 28.6421611709389 | epot = -1201.35372008702 | etot = -940.781826923794
+54800  ekin = 154.733672663694 |  erot = 140.888872050868 | edyn = 295.622544714563 | ebond = 40.8529016382422 | eexcv = 0 | estk = -808.307109615681 | ehbond = -329.955711398189 | exstk = -150.861923644183 | ecoaxstk = 0 | edh = 28.2825858528871 | epot = -1219.98925716692 | etot = -924.366712452362
+54900  ekin = 125.60991723682 |  erot = 137.16473978363 | edyn = 262.77465702045 | ebond = 40.1297367271264 | eexcv = 0 | estk = -795.033028572591 | ehbond = -329.969068571083 | exstk = -134.920215477087 | ecoaxstk = 0 | edh = 28.8763018704283 | epot = -1190.91627402321 | etot = -928.141617002757
+55000  ekin = 127.476293021377 |  erot = 140.369861500838 | edyn = 267.846154522215 | ebond = 37.7394369315311 | eexcv = 0 | estk = -823.918741438889 | ehbond = -319.747240413076 | exstk = -139.171924311566 | ecoaxstk = 0 | edh = 29.4503831217968 | epot = -1215.6480861102 | etot = -947.801931587988
+55100  ekin = 115.844282233486 |  erot = 133.575373422009 | edyn = 249.419655655495 | ebond = 45.5498817056981 | eexcv = 0 | estk = -805.961916097448 | ehbond = -327.826331427032 | exstk = -146.635442383184 | ecoaxstk = 0 | edh = 29.4571646557287 | epot = -1205.41664354624 | etot = -955.996987890742
+55200  ekin = 136.110056234358 |  erot = 139.571863430883 | edyn = 275.681919665241 | ebond = 41.8022889485258 | eexcv = 0 | estk = -811.153608768088 | ehbond = -340.907224938249 | exstk = -144.133718529884 | ecoaxstk = 0 | edh = 29.0732993742537 | epot = -1225.31896391344 | etot = -949.637044248201
+55300  ekin = 143.400273173073 |  erot = 130.113373579976 | edyn = 273.513646753049 | ebond = 37.4737457758835 | eexcv = 0 | estk = -806.568423117713 | ehbond = -337.547434002221 | exstk = -144.359432815599 | ecoaxstk = 0 | edh = 28.9192445759895 | epot = -1222.08229958366 | etot = -948.568652830611
+55400  ekin = 141.705012627559 |  erot = 142.776587009465 | edyn = 284.481599637024 | ebond = 45.8988937697063 | eexcv = 0 | estk = -822.126932016742 | ehbond = -325.024800476437 | exstk = -149.415227341437 | ecoaxstk = 0 | edh = 28.8744893984996 | epot = -1221.79357666641 | etot = -937.311977029386
+55500  ekin = 141.557954858045 |  erot = 147.471820905966 | edyn = 289.029775764011 | ebond = 47.4556355570281 | eexcv = 0 | estk = -830.353430737312 | ehbond = -337.645969915678 | exstk = -144.112573243837 | ecoaxstk = 0 | edh = 28.6501716233443 | epot = -1236.00616671645 | etot = -946.976390952443
+55600  ekin = 137.268342120528 |  erot = 147.792368777473 | edyn = 285.060710898002 | ebond = 51.8009333004762 | eexcv = 0 | estk = -821.210588993975 | ehbond = -331.382979094395 | exstk = -141.941363437971 | ecoaxstk = 0 | edh = 28.544623553667 | epot = -1214.1893746722 | etot = -929.128663774195
+55700  ekin = 140.134997703109 |  erot = 127.153975121946 | edyn = 267.288972825055 | ebond = 43.6826537241097 | eexcv = 0 | estk = -806.544572134403 | ehbond = -314.034303918225 | exstk = -149.452283476289 | ecoaxstk = 0 | edh = 28.393821824954 | epot = -1197.95468397985 | etot = -930.665711154799
+55800  ekin = 148.626150037309 |  erot = 138.649511050033 | edyn = 287.275661087343 | ebond = 49.656728190087 | eexcv = 0 | estk = -793.146694051812 | ehbond = -336.890044865418 | exstk = -141.1228132221 | ecoaxstk = 0 | edh = 28.8129941367266 | epot = -1192.68982981252 | etot = -905.414168725174
+55900  ekin = 139.826520660739 |  erot = 133.879937570466 | edyn = 273.706458231205 | ebond = 46.6174338616471 | eexcv = 0 | estk = -815.464570904291 | ehbond = -324.612664008838 | exstk = -143.486197189136 | ecoaxstk = 0 | edh = 28.5501895034865 | epot = -1208.39580873713 | etot = -934.689350505927
+56000  ekin = 121.375002101037 |  erot = 141.586311227487 | edyn = 262.961313328524 | ebond = 42.7297963079233 | eexcv = 0 | estk = -794.631594741177 | ehbond = -312.01881545841 | exstk = -145.595911878084 | ecoaxstk = 0 | edh = 28.7986433309936 | epot = -1180.71788243875 | etot = -917.75656911023
+56100  ekin = 143.495020916369 |  erot = 136.482903505212 | edyn = 279.977924421581 | ebond = 38.8633618488596 | eexcv = 1.57790151654175 | estk = -796.968448803423 | ehbond = -334.146755232531 | exstk = -137.509091204522 | ecoaxstk = 0 | edh = 28.6926025590488 | epot = -1199.49042931603 | etot = -919.512504894445
+56200  ekin = 142.355500297796 |  erot = 143.173463505523 | edyn = 285.52896380332 | ebond = 37.3842378858709 | eexcv = 0 | estk = -801.64256436352 | ehbond = -342.320342625191 | exstk = -145.129555054767 | ecoaxstk = 0 | edh = 28.7046132207594 | epot = -1223.00361093685 | etot = -937.474647133527
+56300  ekin = 107.817710239607 |  erot = 161.517275699119 | edyn = 269.334985938726 | ebond = 43.3145539900827 | eexcv = 0 | estk = -804.193094634004 | ehbond = -322.892879115795 | exstk = -144.504658359011 | ecoaxstk = 0 | edh = 28.9218101730658 | epot = -1199.35426794566 | etot = -930.019282006936
+56400  ekin = 122.518544923992 |  erot = 156.268408637104 | edyn = 278.786953561096 | ebond = 43.9903454011149 | eexcv = 0 | estk = -808.721053330961 | ehbond = -324.601539983623 | exstk = -148.290026802093 | ecoaxstk = 0 | edh = 28.2933491696105 | epot = -1209.32892554595 | etot = -930.541971984856
+56500  ekin = 130.200318876303 |  erot = 143.104760383472 | edyn = 273.305079259775 | ebond = 28.1479461292114 | eexcv = 0 | estk = -811.060171221248 | ehbond = -329.041299643133 | exstk = -146.337327947856 | ecoaxstk = 0 | edh = 28.5207254730848 | epot = -1229.77012720994 | etot = -956.465047950165
+56600  ekin = 127.862861504582 |  erot = 120.790256741793 | edyn = 248.653118246375 | ebond = 41.2397525657204 | eexcv = 0.147883998554551 | estk = -832.719599687092 | ehbond = -320.664132835408 | exstk = -151.985593221465 | ecoaxstk = 0 | edh = 28.5595508988953 | epot = -1235.4221382808 | etot = -986.76902003442
+56700  ekin = 133.018686018593 |  erot = 134.802904739245 | edyn = 267.821590757838 | ebond = 48.4710924378112 | eexcv = 0 | estk = -806.711168276292 | ehbond = -337.961381016625 | exstk = -148.912905437555 | ecoaxstk = 0 | edh = 28.397492742445 | epot = -1216.71686955021 | etot = -948.895278792377
+56800  ekin = 125.186836974647 |  erot = 136.829152106421 | edyn = 262.015989081068 | ebond = 41.950672732706 | eexcv = 0 | estk = -807.827067553764 | ehbond = -330.118548566683 | exstk = -155.647830795961 | ecoaxstk = 0 | edh = 28.2025614843077 | epot = -1223.44021269939 | etot = -961.424223618326
+56900  ekin = 120.712698581903 |  erot = 120.533504938148 | edyn = 241.246203520051 | ebond = 37.1090639549146 | eexcv = 0 | estk = -815.922341632874 | ehbond = -324.995934461966 | exstk = -143.636537144761 | ecoaxstk = 0 | edh = 28.256686665181 | epot = -1219.18906261951 | etot = -977.942859099454
+57000  ekin = 121.277860991615 |  erot = 137.779137436747 | edyn = 259.056998428362 | ebond = 38.190447755633 | eexcv = 0 | estk = -822.322793624474 | ehbond = -319.664829050918 | exstk = -148.766850119519 | ecoaxstk = 0 | edh = 28.1265735508472 | epot = -1224.43745148843 | etot = -965.380453060068
+57100  ekin = 138.524304012312 |  erot = 123.966337493195 | edyn = 262.490641505507 | ebond = 35.9055209260609 | eexcv = 0 | estk = -814.127738489985 | ehbond = -328.476501566877 | exstk = -158.721467209251 | ecoaxstk = 0 | edh = 27.7782514395999 | epot = -1237.64193490045 | etot = -975.151293394945
+57200  ekin = 130.439088727546 |  erot = 121.775548905456 | edyn = 252.214637633001 | ebond = 34.8554426002953 | eexcv = 0 | estk = -815.791201552748 | ehbond = -340.539292875339 | exstk = -149.937238710398 | ecoaxstk = 0 | edh = 28.1129721547993 | epot = -1243.29931838339 | etot = -991.084680750389
+57300  ekin = 122.502850411457 |  erot = 128.280381265517 | edyn = 250.783231676974 | ebond = 38.7313798841027 | eexcv = 0 | estk = -814.752542270402 | ehbond = -329.954907292928 | exstk = -154.888721813009 | ecoaxstk = 0 | edh = 28.4411019627991 | epot = -1232.42368952944 | etot = -981.640457852463
+57400  ekin = 122.195042337983 |  erot = 131.833012123519 | edyn = 254.028054461501 | ebond = 39.0746016650912 | eexcv = 0 | estk = -821.565401857115 | ehbond = -339.484554792284 | exstk = -146.971658638772 | ecoaxstk = 0 | edh = 28.2151617535435 | epot = -1240.73185186954 | etot = -986.703797408036
+57500  ekin = 126.486003722279 |  erot = 113.737985017757 | edyn = 240.223988740036 | ebond = 41.6147364955739 | eexcv = 0 | estk = -810.343097641058 | ehbond = -338.765899095385 | exstk = -149.129924211593 | ecoaxstk = 0 | edh = 28.6693055784976 | epot = -1227.95487887396 | etot = -987.730890133928
+57600  ekin = 124.534163108487 |  erot = 127.308682014898 | edyn = 251.842845123385 | ebond = 45.5408401668547 | eexcv = 0 | estk = -810.77751886593 | ehbond = -332.988854898747 | exstk = -151.22182052101 | ecoaxstk = 0 | edh = 28.4351672558377 | epot = -1221.012186863 | etot = -969.169341739611
+57700  ekin = 121.170006172124 |  erot = 132.367603602464 | edyn = 253.537609774587 | ebond = 44.7025674502013 | eexcv = 0 | estk = -800.885190005972 | ehbond = -345.158435227751 | exstk = -146.523718606408 | ecoaxstk = 0 | edh = 28.6606225235884 | epot = -1219.20415386634 | etot = -965.666544091754
+57800  ekin = 119.901290124713 |  erot = 131.143603041065 | edyn = 251.044893165778 | ebond = 38.574499020083 | eexcv = 0 | estk = -797.228276282945 | ehbond = -362.039435527647 | exstk = -147.990067882972 | ecoaxstk = 0 | edh = 28.362163826153 | epot = -1240.32111684733 | etot = -989.276223681551
+57900  ekin = 127.02636427543 |  erot = 126.574879844398 | edyn = 253.601244119828 | ebond = 43.3154323409137 | eexcv = 0 | estk = -813.478552441541 | ehbond = -333.04202424062 | exstk = -151.533882584753 | ecoaxstk = 0 | edh = 28.249693524022 | epot = -1226.48933340198 | etot = -972.88808928215
+58000  ekin = 124.381005205917 |  erot = 139.141536604994 | edyn = 263.522541810911 | ebond = 41.6940829168789 | eexcv = 0 | estk = -808.261913521853 | ehbond = -351.679121852826 | exstk = -145.955331044473 | ecoaxstk = 0 | edh = 28.2171161331928 | epot = -1235.98516736908 | etot = -972.462625558169
+58100  ekin = 125.493846152001 |  erot = 141.580163454671 | edyn = 267.074009606672 | ebond = 55.4011370804984 | eexcv = 0 | estk = -820.588777033433 | ehbond = -340.317412997244 | exstk = -149.934021489563 | ecoaxstk = 0 | edh = 28.3783021662856 | epot = -1227.06077227346 | etot = -959.986762666784
+58200  ekin = 135.365538394688 |  erot = 139.550013370155 | edyn = 274.915551764844 | ebond = 38.3715953220051 | eexcv = 0 | estk = -807.383585609452 | ehbond = -337.053334236213 | exstk = -148.601043680545 | ecoaxstk = 0 | edh = 28.5567894918052 | epot = -1226.1095787124 | etot = -951.194026947556
+58300  ekin = 147.02380952946 |  erot = 139.060730946454 | edyn = 286.084540475914 | ebond = 40.1750205632972 | eexcv = 0 | estk = -802.8939695133 | ehbond = -340.266401929103 | exstk = -151.324526991252 | ecoaxstk = 0 | edh = 28.5987958025721 | epot = -1225.71108206779 | etot = -939.626541591871
+58400  ekin = 127.807971485098 |  erot = 139.393147106964 | edyn = 267.201118592062 | ebond = 43.2829758169165 | eexcv = 0 | estk = -804.8528322754 | ehbond = -345.54390472709 | exstk = -146.19825656845 | ecoaxstk = 0 | edh = 28.3853119650035 | epot = -1224.92670578902 | etot = -957.725587196958
+58500  ekin = 133.245681295939 |  erot = 132.507210487593 | edyn = 265.752891783532 | ebond = 35.6001071371104 | eexcv = 0.0533348505685084 | estk = -806.45878654101 | ehbond = -323.103393650078 | exstk = -153.23264283904 | ecoaxstk = 0 | edh = 28.4723725928272 | epot = -1218.66900844962 | etot = -952.91611666609
+58600  ekin = 144.295610101772 |  erot = 119.021086442433 | edyn = 263.316696544206 | ebond = 48.2454886284258 | eexcv = 0 | estk = -805.978376991323 | ehbond = -335.111604273801 | exstk = -152.653094493671 | ecoaxstk = 0 | edh = 28.3289144716829 | epot = -1217.16867265869 | etot = -953.85197611448
+58700  ekin = 140.140871873484 |  erot = 127.28478567294 | edyn = 267.425657546424 | ebond = 44.8352686797884 | eexcv = 0 | estk = -815.997067457853 | ehbond = -326.006330697081 | exstk = -148.592546881633 | ecoaxstk = 0 | edh = 28.7975240244655 | epot = -1216.96315233231 | etot = -949.537494785889
+58800  ekin = 131.256473226131 |  erot = 121.275867525163 | edyn = 252.532340751294 | ebond = 35.2260367152945 | eexcv = 0 | estk = -805.310253836732 | ehbond = -309.901878312665 | exstk = -155.549376553427 | ecoaxstk = 0 | edh = 28.3349734743045 | epot = -1207.20049851323 | etot = -954.668157761932
+58900  ekin = 142.232987193837 |  erot = 126.371335209426 | edyn = 268.604322403263 | ebond = 32.5047874176707 | eexcv = 0 | estk = -801.399173050253 | ehbond = -314.302240479977 | exstk = -151.442749337873 | ecoaxstk = 0 | edh = 28.4667280471006 | epot = -1206.17264740333 | etot = -937.568325000068
+59000  ekin = 137.303078370659 |  erot = 134.051951254799 | edyn = 271.355029625458 | ebond = 39.2850342608851 | eexcv = 0 | estk = -794.43372433531 | ehbond = -328.222969538097 | exstk = -152.199622480368 | ecoaxstk = 0 | edh = 28.3233158123761 | epot = -1207.24796628051 | etot = -935.892936655057
+59100  ekin = 136.455600171989 |  erot = 147.120045555122 | edyn = 283.575645727111 | ebond = 46.9086711971948 | eexcv = 0 | estk = -805.417917696773 | ehbond = -321.692584832441 | exstk = -141.056874850763 | ecoaxstk = 0 | edh = 28.7095732838563 | epot = -1192.54913289893 | etot = -908.973487171815
+59200  ekin = 146.850224675853 |  erot = 146.931384597207 | edyn = 293.78160927306 | ebond = 39.731305680612 | eexcv = 0 | estk = -804.512906088896 | ehbond = -329.594126470215 | exstk = -159.928078302348 | ecoaxstk = 0 | edh = 28.3593892929617 | epot = -1225.94441588788 | etot = -932.162806614825
+59300  ekin = 118.40850633341 |  erot = 132.980972069239 | edyn = 251.389478402649 | ebond = 40.2504530038159 | eexcv = 0 | estk = -800.087809501454 | ehbond = -316.383418611108 | exstk = -147.010174803924 | ecoaxstk = 0 | edh = 28.6807071727882 | epot = -1194.55024273988 | etot = -943.160764337233
+59400  ekin = 134.842258442507 |  erot = 125.233095727086 | edyn = 260.075354169593 | ebond = 41.7665913012211 | eexcv = 0 | estk = -804.515118604546 | ehbond = -317.082748574596 | exstk = -145.108363312745 | ecoaxstk = 0 | edh = 29.4045758713934 | epot = -1195.53506331927 | etot = -935.45970914968
+59500  ekin = 122.225185920947 |  erot = 130.835141836991 | edyn = 253.060327757938 | ebond = 48.1988426081362 | eexcv = 0 | estk = -798.097129000161 | ehbond = -318.505499762099 | exstk = -143.854448999049 | ecoaxstk = 0 | edh = 29.8538978662149 | epot = -1182.40433728696 | etot = -929.34400952902
+59600  ekin = 123.345488437563 |  erot = 137.952105946077 | edyn = 261.29759438364 | ebond = 52.8203486948263 | eexcv = 0 | estk = -801.534376019896 | ehbond = -334.709575620868 | exstk = -151.784424698355 | ecoaxstk = 0 | edh = 30.0667837382387 | epot = -1205.14124390605 | etot = -943.843649522413
+59700  ekin = 134.176056203295 |  erot = 119.204611546344 | edyn = 253.380667749639 | ebond = 52.6203704358216 | eexcv = 0 | estk = -817.189158092992 | ehbond = -350.509626357522 | exstk = -146.50502227269 | ecoaxstk = 0 | edh = 29.6984134172679 | epot = -1231.88502287012 | etot = -978.504355120477
+59800  ekin = 124.091824624115 |  erot = 128.937787753162 | edyn = 253.029612377276 | ebond = 46.5824184145923 | eexcv = 0 | estk = -825.06479556519 | ehbond = -335.14423386217 | exstk = -135.452855445766 | ecoaxstk = 0 | edh = 30.0557762152299 | epot = -1219.0236902433 | etot = -965.994077866026
+59900  ekin = 136.5252550681 |  erot = 122.762614516637 | edyn = 259.287869584736 | ebond = 49.4781113337934 | eexcv = 0 | estk = -837.709248046454 | ehbond = -329.428602231978 | exstk = -147.183326770296 | ecoaxstk = 0 | edh = 29.5306618047343 | epot = -1235.3124039102 | etot = -976.024534325464
+60000  ekin = 135.879458086815 |  erot = 117.45098859451 | edyn = 253.330446681325 | ebond = 29.7130309285273 | eexcv = 0 | estk = -811.019556367777 | ehbond = -326.597639130782 | exstk = -140.02442045214 | ecoaxstk = 0 | edh = 29.4954681468271 | epot = -1218.43311687534 | etot = -965.10267019402
+60100  ekin = 122.275713011066 |  erot = 135.459814198507 | edyn = 257.735527209573 | ebond = 41.7847193758427 | eexcv = 0 | estk = -815.833335796124 | ehbond = -332.759585105788 | exstk = -148.558235424278 | ecoaxstk = 0 | edh = 29.4309074954688 | epot = -1225.93552945488 | etot = -968.200002245306
+60200  ekin = 132.951649156327 |  erot = 122.136913784177 | edyn = 255.088562940503 | ebond = 45.0423229064439 | eexcv = 0 | estk = -816.942778071186 | ehbond = -319.05912659978 | exstk = -149.73203142485 | ecoaxstk = 0 | edh = 29.3555278021246 | epot = -1211.33608538725 | etot = -956.247522446743
+60300  ekin = 144.099562819135 |  erot = 131.083864267229 | edyn = 275.183427086364 | ebond = 37.7720620972702 | eexcv = 0 | estk = -796.90663287478 | ehbond = -332.444357841796 | exstk = -150.055077738974 | ecoaxstk = 0 | edh = 29.2023822364072 | epot = -1212.43162412187 | etot = -937.248197035509
+60400  ekin = 140.270949102763 |  erot = 147.962581244741 | edyn = 288.233530347505 | ebond = 54.7908642047164 | eexcv = 0 | estk = -817.093058933208 | ehbond = -313.68110292218 | exstk = -143.674836409678 | ecoaxstk = 0 | edh = 29.6157889228916 | epot = -1190.04234513746 | etot = -901.808814789954
+60500  ekin = 130.710236939617 |  erot = 134.331835743588 | edyn = 265.042072683206 | ebond = 40.2575007540857 | eexcv = 0 | estk = -804.447619994309 | ehbond = -312.998085553966 | exstk = -145.262666826634 | ecoaxstk = 0 | edh = 29.508725583281 | epot = -1192.94214603754 | etot = -927.900073354336
+60600  ekin = 134.058448800015 |  erot = 129.156428476681 | edyn = 263.214877276696 | ebond = 54.0028547267623 | eexcv = 0 | estk = -807.450961217207 | ehbond = -326.362437195002 | exstk = -146.738852652497 | ecoaxstk = 0 | edh = 29.6602020603084 | epot = -1196.88919427764 | etot = -933.674317000939
+60700  ekin = 124.40706368569 |  erot = 129.535673422665 | edyn = 253.942737108355 | ebond = 37.5424164069475 | eexcv = 0 | estk = -816.998019791057 | ehbond = -334.983275584895 | exstk = -150.753175261095 | ecoaxstk = 0 | edh = 29.7596465174211 | epot = -1235.43240771268 | etot = -981.489670604323
+60800  ekin = 119.246809006181 |  erot = 130.413785740474 | edyn = 249.660594746655 | ebond = 40.7146355395361 | eexcv = 0 | estk = -821.341305871587 | ehbond = -322.672883807836 | exstk = -148.275148856523 | ecoaxstk = 0 | edh = 30.2730305266252 | epot = -1221.30167246978 | etot = -971.64107772313
+60900  ekin = 140.210756586698 |  erot = 129.127469624154 | edyn = 269.338226210852 | ebond = 33.0255096112992 | eexcv = 0 | estk = -798.935861981654 | ehbond = -329.110729980746 | exstk = -145.75424511871 | ecoaxstk = 0 | edh = 30.2078480640021 | epot = -1210.56747940581 | etot = -941.229253194955
+61000  ekin = 132.714348610522 |  erot = 135.936620360453 | edyn = 268.650968970975 | ebond = 39.3699844665888 | eexcv = 0 | estk = -821.320134676969 | ehbond = -317.55385768958 | exstk = -145.537694097245 | ecoaxstk = 0 | edh = 29.5191768472099 | epot = -1215.52252515 | etot = -946.871556179021
+61100  ekin = 134.644800872967 |  erot = 139.234702348325 | edyn = 273.879503221293 | ebond = 41.1945915531854 | eexcv = 0 | estk = -829.497099530805 | ehbond = -317.239841300575 | exstk = -149.122320000038 | ecoaxstk = 0 | edh = 29.684215440537 | epot = -1224.9804538377 | etot = -951.100950616404
+61200  ekin = 131.291156551531 |  erot = 146.069733312077 | edyn = 277.360889863608 | ebond = 36.0905669496219 | eexcv = 0 | estk = -813.702798835357 | ehbond = -314.374222431213 | exstk = -148.385092958139 | ecoaxstk = 0 | edh = 29.8572430415659 | epot = -1210.51430423352 | etot = -933.153414369913
+61300  ekin = 134.186116407168 |  erot = 147.698399432127 | edyn = 281.884515839295 | ebond = 41.5710770366064 | eexcv = 0 | estk = -810.507720583553 | ehbond = -324.392831275383 | exstk = -145.79931383424 | ecoaxstk = 0 | edh = 30.1807695461962 | epot = -1208.94801911037 | etot = -927.063503271079
+61400  ekin = 137.790807687988 |  erot = 134.923399276404 | edyn = 272.714206964392 | ebond = 40.2807441487805 | eexcv = 0 | estk = -804.79039873088 | ehbond = -324.321723076426 | exstk = -137.908821255657 | ecoaxstk = 0 | edh = 29.7954416826394 | epot = -1196.94475723154 | etot = -924.23055026715
+61500  ekin = 119.6972312981 |  erot = 146.3200510196 | edyn = 266.0172823177 | ebond = 36.1820941590272 | eexcv = 0 | estk = -823.673199658407 | ehbond = -306.538158289424 | exstk = -142.882945413188 | ecoaxstk = 0 | edh = 29.4123059802917 | epot = -1207.4999032217 | etot = -941.482620904001
+61600  ekin = 127.101957706296 |  erot = 135.386250277768 | edyn = 262.488207984064 | ebond = 41.3901706631119 | eexcv = 0 | estk = -811.464328701913 | ehbond = -334.929443141601 | exstk = -141.13512441944 | ecoaxstk = 0 | edh = 29.7118232113677 | epot = -1216.42690238847 | etot = -953.938694404411
+61700  ekin = 128.600513158593 |  erot = 137.155249007669 | edyn = 265.755762166262 | ebond = 43.7219419109548 | eexcv = 0 | estk = -804.754889278484 | ehbond = -348.238509101092 | exstk = -153.495468904842 | ecoaxstk = 0 | edh = 29.1326212250079 | epot = -1233.63430414846 | etot = -967.878541982194
+61800  ekin = 138.508884305729 |  erot = 130.008824923493 | edyn = 268.517709229222 | ebond = 47.3156788241536 | eexcv = 0 | estk = -791.011074715926 | ehbond = -344.893615259027 | exstk = -147.322704736524 | ecoaxstk = 0 | edh = 29.0625856544532 | epot = -1206.84913023287 | etot = -938.331421003649
+61900  ekin = 143.992018076254 |  erot = 128.04889823053 | edyn = 272.040916306784 | ebond = 44.3817025571614 | eexcv = 0 | estk = -815.975558760263 | ehbond = -335.360234066555 | exstk = -144.14917579477 | ecoaxstk = 0 | edh = 29.3463088032706 | epot = -1221.75695726116 | etot = -949.716040954371
+62000  ekin = 130.995360580797 |  erot = 120.951505415062 | edyn = 251.946865995859 | ebond = 43.5270812152434 | eexcv = 0 | estk = -811.668515717435 | ehbond = -344.888513383491 | exstk = -138.283395125552 | ecoaxstk = 0 | edh = 29.5574164904143 | epot = -1221.75592652082 | etot = -969.809060524962
+62100  ekin = 114.669515320098 |  erot = 128.194460503851 | edyn = 242.863975823948 | ebond = 51.5841296913465 | eexcv = 0 | estk = -806.788183542593 | ehbond = -323.145263765874 | exstk = -147.656266763396 | ecoaxstk = 0 | edh = 29.8089919612299 | epot = -1196.19659241929 | etot = -953.332616595338
+62200  ekin = 148.044936844605 |  erot = 127.181396840766 | edyn = 275.226333685371 | ebond = 44.6235433794019 | eexcv = 0 | estk = -819.165792697905 | ehbond = -317.640612278578 | exstk = -149.579245934527 | ecoaxstk = 0 | edh = 29.9263479893083 | epot = -1211.8357595423 | etot = -936.609425856929
+62300  ekin = 132.565604232887 |  erot = 142.690072324005 | edyn = 275.255676556892 | ebond = 43.736499216321 | eexcv = 0 | estk = -777.386873316671 | ehbond = -327.991005925866 | exstk = -144.680993472794 | ecoaxstk = 0 | edh = 29.9686182579787 | epot = -1176.35375524103 | etot = -901.098078684139
+62400  ekin = 136.974817557008 |  erot = 127.813337915714 | edyn = 264.788155472722 | ebond = 39.6265510175186 | eexcv = 0 | estk = -793.620487538876 | ehbond = -317.832044845235 | exstk = -137.934340079519 | ecoaxstk = 0 | edh = 30.2604545279298 | epot = -1179.49986691818 | etot = -914.71171144546
+62500  ekin = 154.019590594184 |  erot = 125.458015199781 | edyn = 279.477605793964 | ebond = 40.6273937770357 | eexcv = 0 | estk = -793.820100724566 | ehbond = -326.33532213718 | exstk = -146.218003241794 | ecoaxstk = 0 | edh = 30.0878672449948 | epot = -1195.65816508151 | etot = -916.180559287545
+62600  ekin = 138.925629258628 |  erot = 135.688270291042 | edyn = 274.61389954967 | ebond = 46.9821175899152 | eexcv = 0 | estk = -809.026009298472 | ehbond = -331.774867368938 | exstk = -142.730972356603 | ecoaxstk = 0 | edh = 30.3953254581576 | epot = -1206.15440597594 | etot = -931.540506426271
+62700  ekin = 138.033649075002 |  erot = 131.913205604027 | edyn = 269.946854679029 | ebond = 47.4492578382911 | eexcv = 0 | estk = -825.444363220928 | ehbond = -342.925116245368 | exstk = -137.094836254064 | ecoaxstk = 0 | edh = 30.451179519215 | epot = -1227.56387836285 | etot = -957.617023683825
+62800  ekin = 140.368432688837 |  erot = 127.722719013374 | edyn = 268.091151702211 | ebond = 50.3448343072238 | eexcv = 0 | estk = -817.56330291964 | ehbond = -338.58352047764 | exstk = -140.437782425328 | ecoaxstk = 0 | edh = 29.9835334713026 | epot = -1216.25623804408 | etot = -948.16508634187
+62900  ekin = 129.243831739664 |  erot = 107.020406108696 | edyn = 236.264237848361 | ebond = 34.9148766591692 | eexcv = 0 | estk = -853.312472556694 | ehbond = -310.567705496899 | exstk = -136.166613027822 | ecoaxstk = 0 | edh = 30.0581720538559 | epot = -1235.07374236839 | etot = -998.809504520029
+63000  ekin = 122.945178420849 |  erot = 120.428134478137 | edyn = 243.373312898986 | ebond = 42.7929036916886 | eexcv = 0 | estk = -839.127665644158 | ehbond = -315.585659787911 | exstk = -143.159670919727 | ecoaxstk = 0 | edh = 29.6152351708873 | epot = -1225.46485748922 | etot = -982.091544590234
+63100  ekin = 124.141164566901 |  erot = 127.612253221329 | edyn = 251.75341778823 | ebond = 43.7014239902003 | eexcv = 0 | estk = -834.96533330539 | ehbond = -306.429418131417 | exstk = -140.548751602567 | ecoaxstk = 0 | edh = 29.4400382381005 | epot = -1208.80204081107 | etot = -957.048623022844
+63200  ekin = 137.102015026785 |  erot = 138.494752284952 | edyn = 275.596767311737 | ebond = 36.1738848523097 | eexcv = 0 | estk = -831.042376847177 | ehbond = -306.910152926891 | exstk = -148.125104112958 | ecoaxstk = 0 | edh = 29.5619474445214 | epot = -1220.3418015902 | etot = -944.745034278458
+63300  ekin = 132.899042455056 |  erot = 122.069196181262 | edyn = 254.968238636319 | ebond = 43.0654644850263 | eexcv = 0 | estk = -806.386820089683 | ehbond = -329.370263041787 | exstk = -138.991547265727 | ecoaxstk = 0 | edh = 29.4672032136687 | epot = -1202.2159626985 | etot = -947.247724062184
+63400  ekin = 125.800651675211 |  erot = 135.914075639984 | edyn = 261.714727315195 | ebond = 43.8971384315407 | eexcv = 0 | estk = -825.452299172192 | ehbond = -332.035143699991 | exstk = -140.329669760066 | ecoaxstk = 0 | edh = 29.2112803858607 | epot = -1224.70869381485 | etot = -962.993966499653
+63500  ekin = 138.490679097028 |  erot = 121.981569876262 | edyn = 260.47224897329 | ebond = 44.8612138396343 | eexcv = 0 | estk = -819.872094903388 | ehbond = -334.011585522252 | exstk = -142.810954511585 | ecoaxstk = 0 | edh = 29.2682420091479 | epot = -1222.56517908844 | etot = -962.092930115153
+63600  ekin = 128.9013248999 |  erot = 137.688174770736 | edyn = 266.589499670636 | ebond = 44.1457292895623 | eexcv = 0 | estk = -824.386234379393 | ehbond = -333.751419424144 | exstk = -143.013836969576 | ecoaxstk = 0 | edh = 29.3468046827073 | epot = -1227.65895680084 | etot = -961.069457130208
+63700  ekin = 128.054874994141 |  erot = 131.404199792974 | edyn = 259.459074787115 | ebond = 43.5912884791403 | eexcv = 0 | estk = -794.863872579171 | ehbond = -348.364267160496 | exstk = -144.552017055492 | ecoaxstk = 0 | edh = 29.4349415884441 | epot = -1214.75392672757 | etot = -955.294851940459
+63800  ekin = 139.086675820977 |  erot = 123.77889729346 | edyn = 262.865573114437 | ebond = 38.1181524808729 | eexcv = 0 | estk = -800.630295281023 | ehbond = -340.245810392875 | exstk = -147.132527574236 | ecoaxstk = 0 | edh = 29.767940315724 | epot = -1220.12254045154 | etot = -957.2569673371
+63900  ekin = 127.90914038169 |  erot = 124.968030024874 | edyn = 252.877170406564 | ebond = 38.7993512602823 | eexcv = 0 | estk = -820.001799865275 | ehbond = -325.923436944262 | exstk = -139.505816179052 | ecoaxstk = 0 | edh = 30.5112986225958 | epot = -1216.12040310571 | etot = -963.243232699146
+64000  ekin = 139.305393083784 |  erot = 122.233285191975 | edyn = 261.538678275759 | ebond = 43.3885801452605 | eexcv = 0 | estk = -815.239260250552 | ehbond = -359.212743962054 | exstk = -142.304640570754 | ecoaxstk = 0 | edh = 29.5190189115059 | epot = -1243.84904572659 | etot = -982.310367450834
+64100  ekin = 123.486320461031 |  erot = 136.434946259503 | edyn = 259.921266720535 | ebond = 49.7071781027069 | eexcv = 0 | estk = -802.129071353316 | ehbond = -333.203187517024 | exstk = -151.415454994232 | ecoaxstk = 0 | edh = 29.3784407101383 | epot = -1207.66209505173 | etot = -947.740828331192
+64200  ekin = 124.919846413379 |  erot = 124.906271495661 | edyn = 249.82611790904 | ebond = 42.9271001247968 | eexcv = 0 | estk = -819.497086523654 | ehbond = -336.334521645038 | exstk = -140.447427645496 | ecoaxstk = 0 | edh = 29.9624214412835 | epot = -1223.38951424811 | etot = -973.563396339068
+64300  ekin = 120.37245749772 |  erot = 136.822539546397 | edyn = 257.194997044118 | ebond = 41.1555238969263 | eexcv = 0 | estk = -818.787942880939 | ehbond = -327.367218207644 | exstk = -144.357290107359 | ecoaxstk = 0 | edh = 29.8142926042889 | epot = -1219.54263469473 | etot = -962.347637650608
+64400  ekin = 119.336872028274 |  erot = 136.473486851376 | edyn = 255.810358879649 | ebond = 48.1437348630958 | eexcv = 0 | estk = -796.540487716009 | ehbond = -343.221718255731 | exstk = -151.475136138868 | ecoaxstk = 0 | edh = 29.3858479463237 | epot = -1213.70775930119 | etot = -957.897400421538
+64500  ekin = 124.578299007686 |  erot = 130.685884617641 | edyn = 255.264183625328 | ebond = 36.4514565344755 | eexcv = 0.380388813245793 | estk = -823.10228670178 | ehbond = -335.314405143346 | exstk = -135.613527939676 | ecoaxstk = 0 | edh = 29.0438963526476 | epot = -1228.15447808443 | etot = -972.890294459106
+64600  ekin = 134.15647826279 |  erot = 116.702234868209 | edyn = 250.858713130999 | ebond = 33.7042167481808 | eexcv = 0 | estk = -837.595399390987 | ehbond = -334.181409418427 | exstk = -136.586881354129 | ecoaxstk = 0 | edh = 29.0496228513184 | epot = -1245.60985056404 | etot = -994.751137433045
+64700  ekin = 121.069889548093 |  erot = 132.049798484875 | edyn = 253.119688032969 | ebond = 36.1684835273159 | eexcv = 0.172822441519594 | estk = -834.586792019142 | ehbond = -329.624705165069 | exstk = -137.457620203488 | ecoaxstk = 0 | edh = 29.6220181698718 | epot = -1235.70579324899 | etot = -982.586105216023
+64800  ekin = 131.221313413846 |  erot = 130.712866200606 | edyn = 261.934179614453 | ebond = 46.4291772879962 | eexcv = 0 | estk = -825.977264050322 | ehbond = -345.060288576168 | exstk = -140.446120858517 | ecoaxstk = 0 | edh = 30.2174677842807 | epot = -1234.83702841273 | etot = -972.902848798277
+64900  ekin = 127.19637753015 |  erot = 133.843550420391 | edyn = 261.039927950541 | ebond = 45.4280759297576 | eexcv = 0 | estk = -838.335491396147 | ehbond = -318.656124148358 | exstk = -144.57358424313 | ecoaxstk = 0 | edh = 29.9649184596716 | epot = -1226.17220539821 | etot = -965.132277447665
+65000  ekin = 137.809158092149 |  erot = 141.008980469773 | edyn = 278.818138561923 | ebond = 42.992569274823 | eexcv = 0 | estk = -833.227122239352 | ehbond = -314.106792442863 | exstk = -137.907643122019 | ecoaxstk = 0 | edh = 29.9573865921761 | epot = -1212.29160193723 | etot = -933.473463375312
+65100  ekin = 138.736568724101 |  erot = 123.636944651873 | edyn = 262.373513375974 | ebond = 44.2509999269633 | eexcv = 0 | estk = -809.14138635101 | ehbond = -337.489953310693 | exstk = -141.595149617736 | ecoaxstk = 0 | edh = 30.134233980775 | epot = -1213.8412553717 | etot = -951.467741995727
+65200  ekin = 131.811897683878 |  erot = 137.435016484397 | edyn = 269.246914168275 | ebond = 41.8937612889652 | eexcv = 0 | estk = -804.740350366334 | ehbond = -346.81082879078 | exstk = -128.531563116723 | ecoaxstk = 0 | edh = 30.2723010200051 | epot = -1207.91667996487 | etot = -938.669765796592
+65300  ekin = 142.428490594815 |  erot = 142.335701883242 | edyn = 284.764192478058 | ebond = 33.1542267049305 | eexcv = 0 | estk = -803.150862620166 | ehbond = -331.37619330408 | exstk = -140.446446999391 | ecoaxstk = 0 | edh = 30.587160582473 | epot = -1211.23211563623 | etot = -926.467923158176
+65400  ekin = 142.742154958525 |  erot = 139.374359622738 | edyn = 282.116514581263 | ebond = 47.9929590045333 | eexcv = 0 | estk = -804.749858002244 | ehbond = -321.902480775478 | exstk = -145.025103979015 | ecoaxstk = 0 | edh = 30.506524252191 | epot = -1193.17795950001 | etot = -911.06144491875
+65500  ekin = 128.421573163776 |  erot = 135.838845099712 | edyn = 264.260418263488 | ebond = 46.2804934869111 | eexcv = 0 | estk = -820.493209283751 | ehbond = -313.298770717321 | exstk = -140.949614984372 | ecoaxstk = 0 | edh = 30.8895545781045 | epot = -1197.57154692043 | etot = -933.311128656941
+65600  ekin = 136.919367192415 |  erot = 132.335004065718 | edyn = 269.254371258133 | ebond = 47.197344846206 | eexcv = 0 | estk = -834.975333939205 | ehbond = -318.725182048226 | exstk = -140.511935603428 | ecoaxstk = 0 | edh = 30.5468096790497 | epot = -1216.4682970656 | etot = -947.213925807471
+65700  ekin = 140.732778339291 |  erot = 149.968991023922 | edyn = 290.701769363212 | ebond = 50.8079421296202 | eexcv = 0 | estk = -830.980555795708 | ehbond = -313.342153976323 | exstk = -140.819935770368 | ecoaxstk = 0 | edh = 30.6750757726771 | epot = -1203.6596276401 | etot = -912.95785827689
+65800  ekin = 134.608141900924 |  erot = 139.487676926352 | edyn = 274.095818827275 | ebond = 44.3598139728248 | eexcv = 0 | estk = -821.560162710865 | ehbond = -297.978452884091 | exstk = -139.104473526346 | ecoaxstk = 0 | edh = 30.6898351604222 | epot = -1183.59343998805 | etot = -909.49762116078
+65900  ekin = 138.23341108561 |  erot = 128.943714825406 | edyn = 267.177125911015 | ebond = 39.8458549448928 | eexcv = 0 | estk = -823.470043093188 | ehbond = -309.621837307847 | exstk = -129.2104537392 | ecoaxstk = 0 | edh = 30.1131845905557 | epot = -1192.34329460479 | etot = -925.166168693771
+66000  ekin = 142.145299887109 |  erot = 139.408235797776 | edyn = 281.553535684885 | ebond = 46.4992159942189 | eexcv = 0 | estk = -824.73911312793 | ehbond = -319.014156172052 | exstk = -134.17995868056 | ecoaxstk = 0 | edh = 29.9194934409673 | epot = -1201.51451854536 | etot = -919.960982860471
+66100  ekin = 133.450860690285 |  erot = 136.970398724668 | edyn = 270.421259414953 | ebond = 42.3805551545852 | eexcv = 0 | estk = -824.01301079816 | ehbond = -312.911392399807 | exstk = -139.996945913939 | ecoaxstk = 0 | edh = 29.5168444428101 | epot = -1205.02394951451 | etot = -934.602690099558
+66200  ekin = 129.837574746742 |  erot = 126.097571707348 | edyn = 255.93514645409 | ebond = 35.9201640056675 | eexcv = 0 | estk = -816.469989265649 | ehbond = -322.234145925657 | exstk = -141.850987389301 | ecoaxstk = 0 | edh = 29.655939723959 | epot = -1214.97901885098 | etot = -959.04387239689
+66300  ekin = 122.727446341536 |  erot = 136.544908430202 | edyn = 259.272354771738 | ebond = 42.0443560415792 | eexcv = 0 | estk = -837.100951731029 | ehbond = -328.04830358579 | exstk = -132.564051699001 | ecoaxstk = 0 | edh = 30.2641636497077 | epot = -1225.40478732453 | etot = -966.132432552796
+66400  ekin = 132.857409820308 |  erot = 128.607339698894 | edyn = 261.464749519202 | ebond = 49.1537452537383 | eexcv = 0 | estk = -822.786629344126 | ehbond = -323.016435463479 | exstk = -135.937818884434 | ecoaxstk = 0 | edh = 30.3132869364332 | epot = -1202.27385150187 | etot = -940.809101982666
+66500  ekin = 122.906109570608 |  erot = 130.70174063895 | edyn = 253.607850209559 | ebond = 42.6583271295993 | eexcv = 0 | estk = -821.257207702855 | ehbond = -321.256501334602 | exstk = -140.778029741827 | ecoaxstk = 0 | edh = 29.9182666553805 | epot = -1210.7151449943 | etot = -957.107294784745
+66600  ekin = 118.583084738368 |  erot = 139.489475161414 | edyn = 258.072559899782 | ebond = 37.8471214233134 | eexcv = 0 | estk = -815.261689781349 | ehbond = -321.620800661854 | exstk = -144.083269104377 | ecoaxstk = 0 | edh = 29.9952630928074 | epot = -1213.12337503146 | etot = -955.050815131677
+66700  ekin = 138.171120404738 |  erot = 118.841892949577 | edyn = 257.013013354314 | ebond = 39.4452283632869 | eexcv = 0 | estk = -818.391258297613 | ehbond = -326.155283568009 | exstk = -132.565979877136 | ecoaxstk = 0 | edh = 30.054593172434 | epot = -1207.61270020704 | etot = -950.599686852723
+66800  ekin = 133.113187988456 |  erot = 121.841255349282 | edyn = 254.954443337738 | ebond = 36.7043586961515 | eexcv = 0 | estk = -793.284430404848 | ehbond = -318.537733282342 | exstk = -149.075108344387 | ecoaxstk = 0 | edh = 29.6499422378041 | epot = -1194.54297109762 | etot = -939.588527759884
+66900  ekin = 136.561174621284 |  erot = 127.799975982825 | edyn = 264.361150604109 | ebond = 40.2500283215185 | eexcv = 0 | estk = -812.933279961795 | ehbond = -321.607154404636 | exstk = -150.274744004308 | ecoaxstk = 0 | edh = 29.4666788471082 | epot = -1215.09847120211 | etot = -950.737320598004
+67000  ekin = 117.19087674547 |  erot = 118.478293074801 | edyn = 235.669169820271 | ebond = 44.4139253856073 | eexcv = 0 | estk = -834.67550975763 | ehbond = -306.129501973231 | exstk = -137.223084470281 | ecoaxstk = 0 | edh = 30.4647681893675 | epot = -1203.14940262617 | etot = -967.480232805896
+67100  ekin = 133.105363454329 |  erot = 145.381715845334 | edyn = 278.487079299663 | ebond = 40.8679196501819 | eexcv = 0 | estk = -830.711364723 | ehbond = -320.402415304889 | exstk = -126.791450806113 | ecoaxstk = 0 | edh = 30.5313095516337 | epot = -1206.50600163219 | etot = -928.018922332523
+67200  ekin = 130.525861304301 |  erot = 127.540189892648 | edyn = 258.066051196949 | ebond = 34.0927959842478 | eexcv = 0 | estk = -828.060314339983 | ehbond = -326.734872129077 | exstk = -138.464974438766 | ecoaxstk = 0 | edh = 30.4485030530012 | epot = -1228.71886187058 | etot = -970.652810673628
+67300  ekin = 136.934049813677 |  erot = 141.558330253595 | edyn = 278.492380067273 | ebond = 41.0210133747493 | eexcv = 0.00565026983049443 | estk = -823.760887001597 | ehbond = -326.83300155655 | exstk = -135.802403004896 | ecoaxstk = 0 | edh = 30.1672840369942 | epot = -1215.20234388147 | etot = -936.709963814196
+67400  ekin = 136.976349369411 |  erot = 129.947556935016 | edyn = 266.923906304428 | ebond = 41.1364045249067 | eexcv = 0 | estk = -835.335228932169 | ehbond = -337.598828269081 | exstk = -134.484689044121 | ecoaxstk = 0 | edh = 30.1569691705916 | epot = -1236.12537254987 | etot = -969.201466245445
+67500  ekin = 128.817242923446 |  erot = 139.719787244118 | edyn = 268.537030167563 | ebond = 33.5868111183983 | eexcv = 0 | estk = -826.575051275821 | ehbond = -315.082135449912 | exstk = -135.366410308444 | ecoaxstk = 0 | edh = 29.9018550127482 | epot = -1213.53493090303 | etot = -944.997900735466
+67600  ekin = 128.031843380727 |  erot = 126.954157016767 | edyn = 254.986000397494 | ebond = 39.531172289227 | eexcv = 0 | estk = -807.593418926941 | ehbond = -326.773392341544 | exstk = -135.671673224793 | ecoaxstk = 0 | edh = 29.8428022303905 | epot = -1200.66450997366 | etot = -945.678509576168
+67700  ekin = 147.598158278525 |  erot = 125.080667315105 | edyn = 272.67882559363 | ebond = 41.2658710373075 | eexcv = 0 | estk = -815.567655941483 | ehbond = -330.033787006389 | exstk = -133.379130951328 | ecoaxstk = 0 | edh = 29.9785372048633 | epot = -1207.73616565703 | etot = -935.0573400634
+67800  ekin = 142.893758943312 |  erot = 124.518319823531 | edyn = 267.412078766844 | ebond = 41.7426650983776 | eexcv = 0 | estk = -821.178253347148 | ehbond = -310.938579589608 | exstk = -141.829422745982 | ecoaxstk = 0 | edh = 30.2753107843574 | epot = -1201.9282798 | etot = -934.51620103316
+67900  ekin = 141.979508141493 |  erot = 139.975782779358 | edyn = 281.955290920851 | ebond = 43.5681338162388 | eexcv = 0 | estk = -813.405692308153 | ehbond = -319.495912820506 | exstk = -159.248529181176 | ecoaxstk = 0 | edh = 29.8867670562046 | epot = -1218.69523343739 | etot = -936.73994251654
+68000  ekin = 140.628268046073 |  erot = 141.396531482363 | edyn = 282.024799528436 | ebond = 44.0573082959766 | eexcv = 0 | estk = -831.095412034402 | ehbond = -329.610567626516 | exstk = -148.112574165574 | ecoaxstk = 0 | edh = 30.0813722258086 | epot = -1234.67987330471 | etot = -952.655073776272
+68100  ekin = 140.321086828976 |  erot = 130.824451790047 | edyn = 271.145538619023 | ebond = 41.4745259731894 | eexcv = 0 | estk = -822.409024200935 | ehbond = -311.114370943145 | exstk = -153.054404143127 | ecoaxstk = 0 | edh = 29.5599112752762 | epot = -1215.54336203874 | etot = -944.397823419718
+68200  ekin = 136.131868396546 |  erot = 130.379583809665 | edyn = 266.511452206211 | ebond = 41.7338928090417 | eexcv = 0 | estk = -820.242539209332 | ehbond = -330.297504882609 | exstk = -143.360455512141 | ecoaxstk = 0 | edh = 29.6991674757218 | epot = -1222.46743931932 | etot = -955.955987113107
+68300  ekin = 132.798424474621 |  erot = 136.770593615463 | edyn = 269.569018090084 | ebond = 42.1596706723285 | eexcv = 0 | estk = -827.009440359918 | ehbond = -319.05354187037 | exstk = -144.969345256518 | ecoaxstk = 0 | edh = 29.8704433658181 | epot = -1219.00221344866 | etot = -949.433195358576
+68400  ekin = 136.750461677059 |  erot = 130.888719261005 | edyn = 267.639180938064 | ebond = 42.3276753684039 | eexcv = 0 | estk = -807.331688674804 | ehbond = -327.278305752173 | exstk = -139.664497934014 | ecoaxstk = 0 | edh = 30.4025227800089 | epot = -1201.54429421258 | etot = -933.905113274514
+68500  ekin = 123.487374318264 |  erot = 129.202926260601 | edyn = 252.690300578865 | ebond = 40.508979732708 | eexcv = 0 | estk = -829.669624340597 | ehbond = -323.861596801846 | exstk = -132.470326987939 | ecoaxstk = 0 | edh = 30.5529599021972 | epot = -1214.93960849548 | etot = -962.249307916612
+68600  ekin = 111.926086075725 |  erot = 132.744119234771 | edyn = 244.670205310496 | ebond = 36.4841307314054 | eexcv = 0 | estk = -799.061436052357 | ehbond = -325.659066166092 | exstk = -149.712910661572 | ecoaxstk = 0 | edh = 29.8145069032916 | epot = -1208.13477524533 | etot = -963.464569934829
+68700  ekin = 133.572711587284 |  erot = 153.962646355019 | edyn = 287.535357942303 | ebond = 27.2355119297304 | eexcv = 0 | estk = -819.307638628852 | ehbond = -329.428953817461 | exstk = -142.619425632451 | ecoaxstk = 0 | edh = 29.8908929710361 | epot = -1234.229613178 | etot = -946.694255235695
+68800  ekin = 130.678414083367 |  erot = 120.268256130237 | edyn = 250.946670213604 | ebond = 40.8566626353182 | eexcv = 0 | estk = -808.54873166288 | ehbond = -331.359841086115 | exstk = -147.16092023828 | ecoaxstk = 0 | edh = 29.4197420969432 | epot = -1216.79308825501 | etot = -965.84641804141
+68900  ekin = 152.756638661841 |  erot = 128.546609939326 | edyn = 281.303248601167 | ebond = 45.1417221009867 | eexcv = 0 | estk = -811.036897817233 | ehbond = -333.392832337293 | exstk = -150.091533121973 | ecoaxstk = 0 | edh = 29.2703318610392 | epot = -1220.10920931447 | etot = -938.805960713306
+69000  ekin = 136.34578800295 |  erot = 131.273090781157 | edyn = 267.618878784107 | ebond = 43.8565324716527 | eexcv = 0 | estk = -807.627633702675 | ehbond = -329.280990908122 | exstk = -147.06587668635 | ecoaxstk = 0 | edh = 28.9267634599363 | epot = -1211.19120536556 | etot = -943.572326581451
+69100  ekin = 130.637355086134 |  erot = 141.212504033522 | edyn = 271.849859119656 | ebond = 33.3984568553388 | eexcv = 0 | estk = -793.966704472027 | ehbond = -339.120935635272 | exstk = -148.472246399197 | ecoaxstk = 0 | edh = 28.796423533249 | epot = -1219.36500611791 | etot = -947.515146998251
+69200  ekin = 138.851688333169 |  erot = 139.707006263462 | edyn = 278.558694596631 | ebond = 38.6329557382523 | eexcv = 0 | estk = -813.235145621348 | ehbond = -346.004203989329 | exstk = -139.903018119745 | ecoaxstk = 0 | edh = 29.2585958664308 | epot = -1231.25081612574 | etot = -952.692121529108
+69300  ekin = 123.590727181011 |  erot = 123.821717337263 | edyn = 247.412444518274 | ebond = 43.3435151072042 | eexcv = 0 | estk = -809.051147239994 | ehbond = -320.674656764438 | exstk = -146.067380667455 | ecoaxstk = 0 | edh = 29.8620524905644 | epot = -1202.58761707412 | etot = -955.175172555845
+69400  ekin = 117.258181472491 |  erot = 134.836719713418 | edyn = 252.094901185909 | ebond = 38.0978119721684 | eexcv = 0 | estk = -803.459405103952 | ehbond = -338.974139224751 | exstk = -142.607721376875 | ecoaxstk = 0 | edh = 30.0863613504307 | epot = -1216.85709238298 | etot = -964.76219119707
+69500  ekin = 124.775016513939 |  erot = 138.04118762844 | edyn = 262.816204142379 | ebond = 36.0086312600396 | eexcv = 0 | estk = -794.426068403553 | ehbond = -324.162860637203 | exstk = -144.079196525459 | ecoaxstk = 0 | edh = 30.5832942788435 | epot = -1196.07620002733 | etot = -933.259995884952
+69600  ekin = 134.645328846311 |  erot = 131.933794146094 | edyn = 266.579122992406 | ebond = 43.5926497896302 | eexcv = 0 | estk = -806.778360551134 | ehbond = -334.18882490423 | exstk = -147.821069905069 | ecoaxstk = 0 | edh = 30.5805392922486 | epot = -1214.61506627855 | etot = -948.035943286148
+69700  ekin = 136.121194635999 |  erot = 132.619141251241 | edyn = 268.740335887241 | ebond = 42.408174776463 | eexcv = 0 | estk = -815.017173231818 | ehbond = -334.661491610051 | exstk = -138.374310237317 | ecoaxstk = 0 | edh = 30.6068320153191 | epot = -1215.0379682874 | etot = -946.297632400163
+69800  ekin = 137.282230103939 |  erot = 131.445198274552 | edyn = 268.72742837849 | ebond = 45.1741175879554 | eexcv = 0 | estk = -827.748640097246 | ehbond = -331.483301066331 | exstk = -147.008714025889 | ecoaxstk = 0 | edh = 29.898785549544 | epot = -1231.16775205197 | etot = -962.440323673477
+69900  ekin = 143.322432695882 |  erot = 134.684665730361 | edyn = 278.007098426243 | ebond = 47.9437610948279 | eexcv = 0 | estk = -821.783492076358 | ehbond = -333.123848522096 | exstk = -137.361523678501 | ecoaxstk = 0 | edh = 30.2479483936839 | epot = -1214.07715478844 | etot = -936.070056362201
+70000  ekin = 157.64348326012 |  erot = 138.74582134216 | edyn = 296.389304602279 | ebond = 42.9231318776836 | eexcv = 0 | estk = -827.15999401582 | ehbond = -307.067660941167 | exstk = -126.075065862618 | ecoaxstk = 0 | edh = 30.9136111933727 | epot = -1186.46597774855 | etot = -890.076673146269
+70100  ekin = 132.206376285618 |  erot = 132.635033303607 | edyn = 264.841409589225 | ebond = 48.2603052240189 | eexcv = 0 | estk = -818.78425611679 | ehbond = -313.201279671092 | exstk = -150.608721404098 | ecoaxstk = 0 | edh = 29.9129831388655 | epot = -1204.4209688291 | etot = -939.57955923987
+70200  ekin = 132.14043224215 |  erot = 133.820012825 | edyn = 265.96044506715 | ebond = 40.4140002123847 | eexcv = 0 | estk = -818.949839234185 | ehbond = -328.462921180211 | exstk = -131.212896677484 | ecoaxstk = 0 | edh = 29.9026278105584 | epot = -1208.30902906894 | etot = -942.348584001787
+70300  ekin = 135.31029701626 |  erot = 127.877160421938 | edyn = 263.187457438198 | ebond = 46.2262923448441 | eexcv = 0 | estk = -828.51147177577 | ehbond = -337.46868780353 | exstk = -132.103659153426 | ecoaxstk = 0 | edh = 30.0324092620098 | epot = -1221.82511712587 | etot = -958.637659687675
+70400  ekin = 127.369998279527 |  erot = 131.094082013297 | edyn = 258.464080292824 | ebond = 44.7934059123623 | eexcv = 0 | estk = -814.46274972426 | ehbond = -343.7244462169 | exstk = -143.220065581516 | ecoaxstk = 0 | edh = 29.9816834972265 | epot = -1226.63217211309 | etot = -968.168091820263
+70500  ekin = 134.16157536292 |  erot = 130.772410955344 | edyn = 264.933986318264 | ebond = 55.6166349431161 | eexcv = 0 | estk = -800.886201949102 | ehbond = -326.079502942387 | exstk = -148.16999521752 | ecoaxstk = 0 | edh = 29.8082391077598 | epot = -1189.71082605813 | etot = -924.776839739869
+70600  ekin = 128.39832666364 |  erot = 144.552744272908 | edyn = 272.951070936549 | ebond = 42.3122228537387 | eexcv = 0 | estk = -806.658580581424 | ehbond = -343.688260601711 | exstk = -129.802946709183 | ecoaxstk = 0 | edh = 30.0269614834051 | epot = -1207.81060355517 | etot = -934.859532618626
+70700  ekin = 139.402015353937 |  erot = 140.090971724411 | edyn = 279.492987078348 | ebond = 46.7584833381924 | eexcv = 0 | estk = -831.472106279819 | ehbond = -312.2320515686 | exstk = -144.702785015694 | ecoaxstk = 0 | edh = 29.8443385396186 | epot = -1211.8041209863 | etot = -932.311133907953
+70800  ekin = 123.853813918086 |  erot = 134.876309144479 | edyn = 258.730123062565 | ebond = 39.0034289429049 | eexcv = 0 | estk = -823.580460992872 | ehbond = -324.206769908891 | exstk = -148.72879702845 | ecoaxstk = 0 | edh = 29.9905606897106 | epot = -1227.5220382976 | etot = -968.791915235033
+70900  ekin = 130.869898717145 |  erot = 128.500501915371 | edyn = 259.370400632516 | ebond = 39.0285932844524 | eexcv = 0 | estk = -822.96716200093 | ehbond = -329.557631942903 | exstk = -142.450683760419 | ecoaxstk = 0 | edh = 29.7990872351312 | epot = -1226.14779718467 | etot = -966.777396552152
+71000  ekin = 130.00732137919 |  erot = 124.759465748081 | edyn = 254.766787127272 | ebond = 39.9459635736889 | eexcv = 0 | estk = -822.306080464894 | ehbond = -326.179183651927 | exstk = -148.774010980507 | ecoaxstk = 0 | edh = 29.7401235019894 | epot = -1227.57318802165 | etot = -972.806400894377
+71100  ekin = 129.749288494587 |  erot = 132.465000902249 | edyn = 262.214289396836 | ebond = 34.1928138402904 | eexcv = 0 | estk = -813.541038430833 | ehbond = -338.946170533609 | exstk = -152.115362567085 | ecoaxstk = 0 | edh = 29.5040223168993 | epot = -1240.90573537434 | etot = -978.691445977501
+71200  ekin = 132.676473679122 |  erot = 113.688787957164 | edyn = 246.365261636286 | ebond = 38.4196514965489 | eexcv = 0 | estk = -814.182194668817 | ehbond = -331.466319239433 | exstk = -148.552476380249 | ecoaxstk = 0 | edh = 29.9951699834997 | epot = -1225.78616880845 | etot = -979.420907172164
+71300  ekin = 124.303522775888 |  erot = 136.702243567508 | edyn = 261.005766343396 | ebond = 39.0995154332691 | eexcv = 0 | estk = -822.137622276717 | ehbond = -333.191926646314 | exstk = -148.928023880963 | ecoaxstk = 0 | edh = 29.9591229381115 | epot = -1235.19893443261 | etot = -974.193168089217
+71400  ekin = 132.086944219626 |  erot = 131.37606121721 | edyn = 263.463005436836 | ebond = 46.0284075552944 | eexcv = 0 | estk = -803.835908927905 | ehbond = -326.32408412565 | exstk = -154.541302326174 | ecoaxstk = 0 | edh = 29.8788530957299 | epot = -1208.79403472871 | etot = -945.33102929187
+71500  ekin = 144.868953066469 |  erot = 129.849078212975 | edyn = 274.718031279443 | ebond = 47.6743225167561 | eexcv = 0 | estk = -813.025186398539 | ehbond = -324.816104960797 | exstk = -140.807656579091 | ecoaxstk = 0 | edh = 29.4833380223937 | epot = -1201.49128739928 | etot = -926.773256119834
+71600  ekin = 138.463352623528 |  erot = 131.112880407748 | edyn = 269.576233031276 | ebond = 41.4578870944902 | eexcv = 0 | estk = -822.180828226391 | ehbond = -315.583326336431 | exstk = -141.870474488214 | ecoaxstk = 0 | edh = 29.3125321129903 | epot = -1208.86420984356 | etot = -939.287976812281
+71700  ekin = 137.913496620978 |  erot = 136.649975030763 | edyn = 274.563471651741 | ebond = 49.1830113044821 | eexcv = 0 | estk = -803.663666736629 | ehbond = -314.776152735166 | exstk = -150.046791291606 | ecoaxstk = 0 | edh = 29.0798337009794 | epot = -1190.22376575794 | etot = -915.660294106199
+71800  ekin = 142.287509255411 |  erot = 131.694969462394 | edyn = 273.982478717804 | ebond = 34.6490985731495 | eexcv = 0 | estk = -803.452507959261 | ehbond = -316.264825519521 | exstk = -144.719741388171 | ecoaxstk = 0 | edh = 29.5835624707176 | epot = -1200.20441382309 | etot = -926.221935105281
+71900  ekin = 134.054632231996 |  erot = 128.443933992286 | edyn = 262.498566224282 | ebond = 37.0607660231624 | eexcv = 0 | estk = -821.568734433105 | ehbond = -315.587973906376 | exstk = -138.475610948201 | ecoaxstk = 0 | edh = 29.9559780592358 | epot = -1208.61557520528 | etot = -946.117008981002
+72000  ekin = 135.246578340686 |  erot = 132.477163472162 | edyn = 267.723741812849 | ebond = 38.4851393728773 | eexcv = 0 | estk = -817.800516600778 | ehbond = -320.820819804763 | exstk = -136.429710842486 | ecoaxstk = 0 | edh = 29.8214321030426 | epot = -1206.74447577211 | etot = -939.020733959257
+72100  ekin = 139.487452072121 |  erot = 120.381960023933 | edyn = 259.869412096055 | ebond = 40.6895808445644 | eexcv = 0 | estk = -827.156199740028 | ehbond = -311.73774792851 | exstk = -141.570251432694 | ecoaxstk = 0 | edh = 30.047238453863 | epot = -1209.7273798028 | etot = -949.857967706749
+72200  ekin = 131.371589956929 |  erot = 131.255896337588 | edyn = 262.627486294517 | ebond = 46.3797076531723 | eexcv = 0 | estk = -818.27473097391 | ehbond = -328.952672319792 | exstk = -147.441234917213 | ecoaxstk = 0 | edh = 29.8918909785201 | epot = -1218.39703957922 | etot = -955.769553284706
+72300  ekin = 135.831245558967 |  erot = 138.489570809784 | edyn = 274.320816368751 | ebond = 31.516296238216 | eexcv = 0 | estk = -810.984138920628 | ehbond = -337.982322567155 | exstk = -140.610939116168 | ecoaxstk = 0 | edh = 29.4463107358642 | epot = -1228.61479362987 | etot = -954.293977261119
+72400  ekin = 124.70958524294 |  erot = 136.776488897881 | edyn = 261.48607414082 | ebond = 37.2052141329183 | eexcv = 0 | estk = -803.841097525129 | ehbond = -335.478324263522 | exstk = -144.118913711771 | ecoaxstk = 0 | edh = 29.5619798346914 | epot = -1216.67114153281 | etot = -955.185067391993
+72500  ekin = 135.858622508103 |  erot = 127.329658694112 | edyn = 263.188281202215 | ebond = 41.4260475584818 | eexcv = 0 | estk = -811.726770529964 | ehbond = -336.497394548082 | exstk = -147.811422857638 | ecoaxstk = 0 | edh = 29.4104872989671 | epot = -1225.19905307824 | etot = -962.01077187602
+72600  ekin = 133.687867080546 |  erot = 132.081647446241 | edyn = 265.769514526787 | ebond = 42.4184064346569 | eexcv = 0 | estk = -811.309966236165 | ehbond = -332.52464896327 | exstk = -145.345082219152 | ecoaxstk = 0 | edh = 29.5526611509145 | epot = -1217.20862983302 | etot = -951.439115306229
+72700  ekin = 123.47684856608 |  erot = 121.390576357842 | edyn = 244.867424923921 | ebond = 46.8796698848635 | eexcv = 0 | estk = -809.93261993331 | ehbond = -308.738463468231 | exstk = -149.650098603491 | ecoaxstk = 0 | edh = 29.3483910202272 | epot = -1192.09312109994 | etot = -947.22569617602
+72800  ekin = 142.792506805374 |  erot = 118.723751110996 | edyn = 261.51625791637 | ebond = 41.8453715751949 | eexcv = 0 | estk = -822.815353449598 | ehbond = -317.921819428664 | exstk = -139.925693299179 | ecoaxstk = 0 | edh = 29.1454729912044 | epot = -1209.67202161104 | etot = -948.155763694671
+72900  ekin = 125.343989161107 |  erot = 135.299341047353 | edyn = 260.64333020846 | ebond = 32.4018915950253 | eexcv = 0 | estk = -802.195596172625 | ehbond = -324.433193011405 | exstk = -141.466728941286 | ecoaxstk = 0 | edh = 29.75230685064 | epot = -1205.94131967965 | etot = -945.29798947119
+73000  ekin = 137.667438924167 |  erot = 122.282982167033 | edyn = 259.9504210912 | ebond = 40.9978552479497 | eexcv = 0 | estk = -828.304022577177 | ehbond = -327.358245605713 | exstk = -138.745080549567 | ecoaxstk = 0 | edh = 30.3145184451584 | epot = -1223.09497503935 | etot = -963.144553948149
+73100  ekin = 122.323529778705 |  erot = 134.000146765085 | edyn = 256.323676543789 | ebond = 37.3113185159342 | eexcv = 0 | estk = -813.98530985903 | ehbond = -330.386346664206 | exstk = -141.143432350321 | ecoaxstk = 0 | edh = 29.6436562378863 | epot = -1218.56011411974 | etot = -962.236437575947
+73200  ekin = 129.695932602232 |  erot = 150.65753829179 | edyn = 280.353470894022 | ebond = 34.733819813964 | eexcv = 0 | estk = -818.522505928948 | ehbond = -335.679333916256 | exstk = -136.575401115341 | ecoaxstk = 0 | edh = 29.2728997358627 | epot = -1226.77052141072 | etot = -946.417050516695
+73300  ekin = 139.993344168545 |  erot = 129.884410468657 | edyn = 269.877754637202 | ebond = 43.2078084952677 | eexcv = 0 | estk = -811.546748552879 | ehbond = -334.171080279985 | exstk = -146.998828617802 | ecoaxstk = 0 | edh = 29.3596949674251 | epot = -1220.14915398797 | etot = -950.271399350771
+73400  ekin = 128.137754961697 |  erot = 123.0678851492 | edyn = 251.205640110897 | ebond = 39.1805314304561 | eexcv = 0 | estk = -796.064894466432 | ehbond = -330.460267226285 | exstk = -146.928714794793 | ecoaxstk = 0 | edh = 29.0054670869033 | epot = -1205.26787797015 | etot = -954.062237859253
+73500  ekin = 140.839469996081 |  erot = 119.798822944601 | edyn = 260.638292940682 | ebond = 35.4590582019549 | eexcv = 0 | estk = -793.119332401251 | ehbond = -323.515475661737 | exstk = -142.746522530685 | ecoaxstk = 0 | edh = 28.6646524045738 | epot = -1195.25761998714 | etot = -934.619327046462
+73600  ekin = 127.842467804507 |  erot = 129.062429524665 | edyn = 256.904897329172 | ebond = 40.5993221318491 | eexcv = 0 | estk = -805.17125541094 | ehbond = -353.807008230184 | exstk = -142.512421038951 | ecoaxstk = 0 | edh = 28.7805660117772 | epot = -1232.11079653645 | etot = -975.205899207277
+73700  ekin = 138.577290664281 |  erot = 139.775314039169 | edyn = 278.352604703449 | ebond = 43.36381392985 | eexcv = 0 | estk = -814.303262177921 | ehbond = -333.08876204074 | exstk = -152.815412329577 | ecoaxstk = 0 | edh = 28.975500182618 | epot = -1227.86812243577 | etot = -949.515517732321
+73800  ekin = 119.247823525834 |  erot = 128.661622866882 | edyn = 247.909446392716 | ebond = 42.7293274616884 | eexcv = 0.107726829497675 | estk = -812.130481519692 | ehbond = -332.186095145071 | exstk = -152.198701540255 | ecoaxstk = 0 | edh = 28.9079538813035 | epot = -1224.77027003253 | etot = -976.860823639811
+73900  ekin = 120.464958596998 |  erot = 134.049725626312 | edyn = 254.51468422331 | ebond = 40.5243915590224 | eexcv = 0 | estk = -809.231313397242 | ehbond = -343.261490084326 | exstk = -135.390790114235 | ecoaxstk = 0 | edh = 29.2284954007477 | epot = -1218.13070663603 | etot = -963.616022412723
+74000  ekin = 131.191675919652 |  erot = 126.128176107197 | edyn = 257.319852026849 | ebond = 41.9057552733771 | eexcv = 0 | estk = -798.745833059262 | ehbond = -349.997736969123 | exstk = -141.492709922295 | ecoaxstk = 0 | edh = 29.3151751500332 | epot = -1219.01534952727 | etot = -961.695497500421
+74100  ekin = 122.813847650492 |  erot = 126.4485730599 | edyn = 249.262420710391 | ebond = 38.7189993158589 | eexcv = 0 | estk = -814.930748106796 | ehbond = -324.649129066338 | exstk = -140.786856588409 | ecoaxstk = 0 | edh = 29.5107280411937 | epot = -1212.13700640449 | etot = -962.8745856941
+74200  ekin = 123.39517035703 |  erot = 139.206615777051 | edyn = 262.601786134081 | ebond = 39.7305369981944 | eexcv = 0 | estk = -816.058405819769 | ehbond = -345.918499172385 | exstk = -146.655901945305 | ecoaxstk = 0 | edh = 28.9800609251561 | epot = -1239.92220901411 | etot = -977.320422880028
+74300  ekin = 139.408521410843 |  erot = 119.553549378625 | edyn = 258.962070789468 | ebond = 38.3652439644782 | eexcv = 0 | estk = -825.855808163584 | ehbond = -312.534693087581 | exstk = -152.476917802232 | ecoaxstk = 0 | edh = 29.0560062495525 | epot = -1223.44616883937 | etot = -964.484098049899
+74400  ekin = 121.439951013568 |  erot = 144.330815923505 | edyn = 265.770766937073 | ebond = 53.759798813693 | eexcv = 0 | estk = -812.895906478167 | ehbond = -347.636988598812 | exstk = -142.496800755405 | ecoaxstk = 0 | edh = 29.3367008858405 | epot = -1219.93319613285 | etot = -954.162429195777
+74500  ekin = 139.051162973765 |  erot = 146.634123251004 | edyn = 285.685286224769 | ebond = 41.4796774923716 | eexcv = 0 | estk = -823.343129291836 | ehbond = -322.163206832513 | exstk = -145.46717242737 | ecoaxstk = 0 | edh = 29.1810779923672 | epot = -1220.31275306698 | etot = -934.627466842211
+74600  ekin = 143.03168308724 |  erot = 141.76693523086 | edyn = 284.798618318099 | ebond = 34.3295033280694 | eexcv = 0 | estk = -829.972101146778 | ehbond = -342.571392303289 | exstk = -134.454869497744 | ecoaxstk = 0 | edh = 29.4966280736833 | epot = -1243.17223154606 | etot = -958.373613227958
+74700  ekin = 126.468223534159 |  erot = 119.852328554506 | edyn = 246.320552088665 | ebond = 42.1199055922098 | eexcv = 0 | estk = -815.487855399329 | ehbond = -324.065777397426 | exstk = -143.432513986891 | ecoaxstk = 0 | edh = 29.5835223852362 | epot = -1211.2827188062 | etot = -964.962166717536
+74800  ekin = 133.627017254176 |  erot = 131.768011033661 | edyn = 265.395028287838 | ebond = 38.3824136820586 | eexcv = 0 | estk = -819.08487835647 | ehbond = -325.60535081657 | exstk = -146.152103235591 | ecoaxstk = 0 | edh = 29.6442933315329 | epot = -1222.81562539504 | etot = -957.420597107201
+74900  ekin = 128.789528737164 |  erot = 124.787189497186 | edyn = 253.57671823435 | ebond = 38.4874121640059 | eexcv = 0 | estk = -815.455159004577 | ehbond = -340.697091516183 | exstk = -139.979066275749 | ecoaxstk = 0 | edh = 29.7080580363147 | epot = -1227.93584659619 | etot = -974.359128361838
+75000  ekin = 127.441511266334 |  erot = 133.681804691212 | edyn = 261.123315957546 | ebond = 35.8960447124742 | eexcv = 0 | estk = -826.175754541782 | ehbond = -308.808549858814 | exstk = -147.134189701158 | ecoaxstk = 0 | edh = 29.903115779941 | epot = -1216.31933360934 | etot = -955.196017651793
+75100  ekin = 130.097775566655 |  erot = 136.836827461882 | edyn = 266.934603028537 | ebond = 37.353257716828 | eexcv = 0 | estk = -825.993462020286 | ehbond = -347.504769349274 | exstk = -143.234558274828 | ecoaxstk = 0 | edh = 29.9632150518043 | epot = -1249.41631687576 | etot = -982.481713847219
+75200  ekin = 128.927290774483 |  erot = 129.827669304727 | edyn = 258.754960079211 | ebond = 34.1894871308613 | eexcv = 0 | estk = -791.075275682521 | ehbond = -331.213432979605 | exstk = -147.462575092011 | ecoaxstk = 0 | edh = 30.1328523212106 | epot = -1205.42894430206 | etot = -946.673984222854
+75300  ekin = 129.914400449385 |  erot = 132.250910800951 | edyn = 262.165311250336 | ebond = 38.4062749111672 | eexcv = 0 | estk = -810.514774694918 | ehbond = -318.148948480143 | exstk = -145.05799326386 | ecoaxstk = 0 | edh = 30.0442313744545 | epot = -1205.2712101533 | etot = -943.105898902963
+75400  ekin = 135.050062425378 |  erot = 144.892927368591 | edyn = 279.942989793969 | ebond = 45.5312516900312 | eexcv = 0 | estk = -812.457569886746 | ehbond = -339.632939440607 | exstk = -142.593032750028 | ecoaxstk = 0 | edh = 29.5934290104627 | epot = -1219.55886137689 | etot = -939.615871582919
+75500  ekin = 132.822920929078 |  erot = 138.943418907412 | edyn = 271.76633983649 | ebond = 41.3566814529641 | eexcv = 0 | estk = -827.555829002244 | ehbond = -340.394389368439 | exstk = -140.379433715363 | ecoaxstk = 0 | edh = 29.8532278007573 | epot = -1237.11974283232 | etot = -965.353402995834
+75600  ekin = 143.860948666715 |  erot = 121.227552212026 | edyn = 265.088500878741 | ebond = 52.6847004701787 | eexcv = 0 | estk = -826.296498166593 | ehbond = -336.312523072869 | exstk = -132.125877723818 | ecoaxstk = 0 | edh = 30.0497530611545 | epot = -1212.00044543195 | etot = -946.911944553206
+75700  ekin = 123.629549945637 |  erot = 129.24722677004 | edyn = 252.876776715676 | ebond = 35.2833838107363 | eexcv = 0 | estk = -825.753202962292 | ehbond = -327.295345546858 | exstk = -141.246938698634 | ecoaxstk = 0 | edh = 29.6946515006988 | epot = -1229.31745189635 | etot = -976.440675180673
+75800  ekin = 129.418272398045 |  erot = 128.919738333169 | edyn = 258.338010731214 | ebond = 38.4421346748019 | eexcv = 0 | estk = -822.412662784597 | ehbond = -334.727500919686 | exstk = -145.06083919043 | ecoaxstk = 0 | edh = 29.5861326148487 | epot = -1234.17273560506 | etot = -975.834724873849
+75900  ekin = 142.429509514425 |  erot = 132.980046100011 | edyn = 275.409555614436 | ebond = 39.0039762817572 | eexcv = 0 | estk = -808.809235435132 | ehbond = -337.599774359092 | exstk = -135.569495558193 | ecoaxstk = 0 | edh = 29.3813323281645 | epot = -1213.59319674249 | etot = -938.183641128059
+76000  ekin = 147.070830991628 |  erot = 140.170550942683 | edyn = 287.24138193431 | ebond = 38.8834998234807 | eexcv = 0 | estk = -817.945235534183 | ehbond = -330.303922134959 | exstk = -141.756681478221 | ecoaxstk = 0 | edh = 29.1879001655278 | epot = -1221.93443915835 | etot = -934.693057224043
+76100  ekin = 143.214888619294 |  erot = 119.562825714751 | edyn = 262.777714334045 | ebond = 37.0277053611441 | eexcv = 0 | estk = -818.895339040559 | ehbond = -342.27096874395 | exstk = -140.206653762423 | ecoaxstk = 0 | edh = 29.1028420892602 | epot = -1235.24241409653 | etot = -972.464699762481
+76200  ekin = 133.141334850514 |  erot = 132.517771896324 | edyn = 265.659106746839 | ebond = 42.1910380361956 | eexcv = 0 | estk = -816.298979257197 | ehbond = -338.567981484972 | exstk = -149.042489832653 | ecoaxstk = 0 | edh = 29.5103474597994 | epot = -1232.20806507883 | etot = -966.548958331988
+76300  ekin = 136.294747955061 |  erot = 114.935024396229 | edyn = 251.22977235129 | ebond = 37.0661737135354 | eexcv = 0 | estk = -815.63318793918 | ehbond = -331.634412257372 | exstk = -144.271017586185 | ecoaxstk = 0 | edh = 29.6698484492048 | epot = -1224.80259562 | etot = -973.572823268707
+76400  ekin = 133.336268065115 |  erot = 121.319132313304 | edyn = 254.655400378419 | ebond = 37.1431065337284 | eexcv = 0 | estk = -810.894922443828 | ehbond = -339.395234955518 | exstk = -148.082398753121 | ecoaxstk = 0 | edh = 29.5240531806282 | epot = -1231.70539643811 | etot = -977.049996059691
+76500  ekin = 118.484308878798 |  erot = 142.358962369037 | edyn = 260.843271247835 | ebond = 41.4988169576788 | eexcv = 0 | estk = -806.616375693033 | ehbond = -326.394267628603 | exstk = -156.282050962086 | ecoaxstk = 0 | edh = 29.0863075912598 | epot = -1218.70756973478 | etot = -957.864298486948
+76600  ekin = 108.020307683451 |  erot = 126.736332555499 | edyn = 234.75664023895 | ebond = 38.5033638184469 | eexcv = 0 | estk = -834.58041727392 | ehbond = -324.013057280315 | exstk = -142.259231358964 | ecoaxstk = 0 | edh = 29.1847814935681 | epot = -1233.16456060118 | etot = -998.407920362233
+76700  ekin = 111.769934139162 |  erot = 143.456063209164 | edyn = 255.225997348326 | ebond = 38.8649578851711 | eexcv = 0.163148340751608 | estk = -819.570983726927 | ehbond = -324.126921947131 | exstk = -140.070158185221 | ecoaxstk = 0 | edh = 29.1864544007783 | epot = -1215.55350323258 | etot = -960.327505884252
+76800  ekin = 124.233396937648 |  erot = 135.742734641825 | edyn = 259.976131579473 | ebond = 32.2284031365183 | eexcv = 0 | estk = -805.867733363067 | ehbond = -319.558528959041 | exstk = -151.58083825244 | ecoaxstk = 0 | edh = 29.2784562938845 | epot = -1215.50024114415 | etot = -955.524109564672
+76900  ekin = 134.199587748047 |  erot = 126.094862856637 | edyn = 260.294450604684 | ebond = 39.6242349866102 | eexcv = 0 | estk = -813.605461795424 | ehbond = -327.773831318813 | exstk = -156.178566885959 | ecoaxstk = 0 | edh = 29.371715973851 | epot = -1228.56190903973 | etot = -968.267458435049
+77000  ekin = 130.283977631192 |  erot = 133.33471343108 | edyn = 263.618691062272 | ebond = 41.7660747081318 | eexcv = 0 | estk = -811.487253385224 | ehbond = -334.573592851326 | exstk = -143.692902894565 | ecoaxstk = 0 | edh = 29.575231214785 | epot = -1218.4124432082 | etot = -954.793752145926
+77100  ekin = 132.57642902351 |  erot = 116.414141668113 | edyn = 248.990570691623 | ebond = 38.0817500486769 | eexcv = 0 | estk = -814.73480709672 | ehbond = -311.53945189784 | exstk = -149.380107325761 | ecoaxstk = 0 | edh = 29.8524868595053 | epot = -1207.72012941214 | etot = -958.729558720516
+77200  ekin = 129.968665624931 |  erot = 139.304356385373 | edyn = 269.273022010304 | ebond = 40.890131819751 | eexcv = 0 | estk = -815.664326077258 | ehbond = -321.003591185928 | exstk = -144.590618416527 | ecoaxstk = 0 | edh = 29.900637667878 | epot = -1210.46776619208 | etot = -941.194744181779
+77300  ekin = 122.518995616747 |  erot = 139.243213013746 | edyn = 261.762208630493 | ebond = 43.227711511763 | eexcv = 0 | estk = -814.840669273016 | ehbond = -338.720073480619 | exstk = -136.607776846577 | ecoaxstk = 0 | edh = 30.0751364553894 | epot = -1216.86567163306 | etot = -955.103463002568
+77400  ekin = 122.068617222663 |  erot = 129.749089656936 | edyn = 251.817706879599 | ebond = 39.4244821212352 | eexcv = 0 | estk = -816.127642348239 | ehbond = -333.915985265965 | exstk = -136.986124222787 | ecoaxstk = 0 | edh = 29.9668282528294 | epot = -1217.63844146293 | etot = -965.820734583327
+77500  ekin = 139.496375938117 |  erot = 137.397198438651 | edyn = 276.893574376768 | ebond = 37.67779619262 | eexcv = 0 | estk = -838.659149731241 | ehbond = -329.053617327105 | exstk = -138.422330137306 | ecoaxstk = 0 | edh = 30.327249776109 | epot = -1238.13005122692 | etot = -961.236476850154
+77600  ekin = 122.778007537559 |  erot = 134.143209873677 | edyn = 256.921217411236 | ebond = 41.0191144707809 | eexcv = 0 | estk = -811.791547772368 | ehbond = -331.604240775634 | exstk = -143.713223759778 | ecoaxstk = 0 | edh = 30.4620207710907 | epot = -1215.62787706591 | etot = -958.706659654673
+77700  ekin = 128.182210955672 |  erot = 128.673134914595 | edyn = 256.855345870267 | ebond = 41.4780122859557 | eexcv = 0 | estk = -832.673934658048 | ehbond = -330.524926196955 | exstk = -133.808754635796 | ecoaxstk = 0 | edh = 30.8424483060291 | epot = -1224.68715489881 | etot = -967.831809028547
+77800  ekin = 122.338553547389 |  erot = 125.446586033962 | edyn = 247.785139581351 | ebond = 37.5259820104185 | eexcv = 0 | estk = -812.322459179688 | ehbond = -313.974491770142 | exstk = -146.539047594406 | ecoaxstk = 0 | edh = 29.9161399394616 | epot = -1205.39387659436 | etot = -957.608737013005
+77900  ekin = 143.987704389258 |  erot = 126.784064258409 | edyn = 270.771768647667 | ebond = 47.5375780911789 | eexcv = 0 | estk = -825.388471298359 | ehbond = -338.44068198543 | exstk = -130.957958729878 | ecoaxstk = 0 | edh = 29.6697320288688 | epot = -1217.57980189362 | etot = -946.808033245952
+78000  ekin = 130.118457938077 |  erot = 117.183182982977 | edyn = 247.301640921054 | ebond = 44.776047323988 | eexcv = 0 | estk = -818.140985184726 | ehbond = -341.728603307494 | exstk = -130.339996719753 | ecoaxstk = 0 | edh = 29.7649260073664 | epot = -1215.66861188062 | etot = -968.366970959565
+78100  ekin = 121.305556975416 |  erot = 122.108584831154 | edyn = 243.414141806571 | ebond = 51.7229465965666 | eexcv = 0 | estk = -788.880553093557 | ehbond = -333.603749285427 | exstk = -149.369366390243 | ecoaxstk = 0 | edh = 29.2124468838885 | epot = -1190.91827528877 | etot = -947.5041334822
+78200  ekin = 141.822914269882 |  erot = 138.532060216178 | edyn = 280.35497448606 | ebond = 47.9131931781338 | eexcv = 0 | estk = -833.044005265484 | ehbond = -322.483017320177 | exstk = -153.518658611906 | ecoaxstk = 0 | edh = 28.9970493032797 | epot = -1232.13543871615 | etot = -951.780464230094
+78300  ekin = 127.460044784479 |  erot = 130.423086607674 | edyn = 257.883131392154 | ebond = 40.7042323365928 | eexcv = 0 | estk = -807.735453065323 | ehbond = -325.705558671843 | exstk = -147.583201842168 | ecoaxstk = 0 | edh = 29.0447733406475 | epot = -1211.27520790209 | etot = -953.392076509941
+78400  ekin = 127.784892138379 |  erot = 140.107339845709 | edyn = 267.892231984088 | ebond = 44.024171980742 | eexcv = 0 | estk = -815.95912431751 | ehbond = -332.472912245786 | exstk = -150.185864727651 | ecoaxstk = 0 | edh = 28.6236430959169 | epot = -1225.97008621429 | etot = -958.0778542302
+78500  ekin = 137.483290104376 |  erot = 107.42125109477 | edyn = 244.904541199147 | ebond = 35.9171450517996 | eexcv = 0 | estk = -802.563701061092 | ehbond = -332.712292083433 | exstk = -146.42105944984 | ecoaxstk = 0 | edh = 29.2365795057517 | epot = -1216.54332803681 | etot = -971.638786837668
+78600  ekin = 117.744968888042 |  erot = 128.903268389657 | edyn = 246.648237277698 | ebond = 39.491717506359 | eexcv = 0 | estk = -801.981910181964 | ehbond = -333.32078373251 | exstk = -149.27422507216 | ecoaxstk = 0 | edh = 29.4738942098698 | epot = -1215.61130727041 | etot = -968.963069992708
+78700  ekin = 134.441892650396 |  erot = 148.969618011016 | edyn = 283.411510661412 | ebond = 34.72406753214 | eexcv = 0.304507469146863 | estk = -814.59339076417 | ehbond = -326.66320560768 | exstk = -150.918188048855 | ecoaxstk = 0 | edh = 29.0268363268606 | epot = -1228.11937309256 | etot = -944.707862431146
+78800  ekin = 139.084664804422 |  erot = 115.448906439303 | edyn = 254.533571243726 | ebond = 36.1476060185698 | eexcv = 0 | estk = -836.346716840518 | ehbond = -306.642102617826 | exstk = -152.397678371716 | ecoaxstk = 0 | edh = 29.0258368725665 | epot = -1230.21305493892 | etot = -975.679483695197
+78900  ekin = 128.574588103064 |  erot = 130.971983329117 | edyn = 259.546571432181 | ebond = 43.945330689987 | eexcv = 0 | estk = -810.720162240689 | ehbond = -338.553750442897 | exstk = -146.407225152408 | ecoaxstk = 0 | edh = 29.0248201729314 | epot = -1222.71098697308 | etot = -963.164415540894
+79000  ekin = 150.083447111194 |  erot = 130.328564783524 | edyn = 280.412011894718 | ebond = 37.8227496381923 | eexcv = 0 | estk = -803.370642765411 | ehbond = -326.322802522949 | exstk = -139.204786317531 | ecoaxstk = 0 | edh = 29.627213772529 | epot = -1201.44826819517 | etot = -921.036256300451
+79100  ekin = 138.240025047363 |  erot = 125.680960049836 | edyn = 263.920985097199 | ebond = 34.2862163630373 | eexcv = 0 | estk = -795.447255875685 | ehbond = -331.544569947009 | exstk = -147.165526872218 | ecoaxstk = 0 | edh = 29.5455315444463 | epot = -1210.32560478743 | etot = -946.40461969023
+79200  ekin = 138.33811184427 |  erot = 132.049169048223 | edyn = 270.387280892493 | ebond = 41.2736047703444 | eexcv = 0 | estk = -802.707066196694 | ehbond = -326.611800397453 | exstk = -148.575807574102 | ecoaxstk = 0 | edh = 29.0768294268765 | epot = -1207.54423997103 | etot = -937.156959078535
+79300  ekin = 132.759395704202 |  erot = 148.635319388156 | edyn = 281.394715092358 | ebond = 39.8295396227625 | eexcv = 0 | estk = -821.486334080055 | ehbond = -343.153370758506 | exstk = -135.435287597549 | ecoaxstk = 0 | edh = 28.8154894248085 | epot = -1231.42996338854 | etot = -950.035248296182
+79400  ekin = 128.779426224124 |  erot = 133.480386575211 | edyn = 262.259812799335 | ebond = 47.7703429012991 | eexcv = 0 | estk = -823.40205934315 | ehbond = -331.66910393001 | exstk = -139.221802421872 | ecoaxstk = 0 | edh = 28.6193165509871 | epot = -1217.90330624275 | etot = -955.643493443411
+79500  ekin = 117.613957561641 |  erot = 133.258865806877 | edyn = 250.872823368518 | ebond = 40.3952450432703 | eexcv = 0 | estk = -815.61285010185 | ehbond = -316.451242556332 | exstk = -141.700019535756 | ecoaxstk = 0 | edh = 28.8721512765675 | epot = -1204.4967158741 | etot = -953.623892505583
+79600  ekin = 124.323956985645 |  erot = 124.183500700322 | edyn = 248.507457685967 | ebond = 46.3303724092626 | eexcv = 0 | estk = -818.970753859362 | ehbond = -325.117682555743 | exstk = -134.955099499161 | ecoaxstk = 0 | edh = 28.6949811365068 | epot = -1204.0181823685 | etot = -955.510724682529
+79700  ekin = 134.644881670116 |  erot = 145.09599443392 | edyn = 279.740876104037 | ebond = 35.3948355648193 | eexcv = 0 | estk = -816.430299383445 | ehbond = -329.699545920105 | exstk = -139.552308433338 | ecoaxstk = 0 | edh = 28.608359160334 | epot = -1221.67895901173 | etot = -941.938082907698
+79800  ekin = 124.399567492221 |  erot = 129.622280736342 | edyn = 254.021848228563 | ebond = 44.9063632261069 | eexcv = 0 | estk = -801.128996624557 | ehbond = -337.137112150239 | exstk = -135.123492533941 | ecoaxstk = 0 | edh = 28.6336376095983 | epot = -1199.84960047303 | etot = -945.827752244469
+79900  ekin = 127.178757357274 |  erot = 127.406751298288 | edyn = 254.585508655562 | ebond = 32.3997686255779 | eexcv = 0 | estk = -814.636788028221 | ehbond = -329.967053803922 | exstk = -143.23062075392 | ecoaxstk = 0 | edh = 28.2946256347972 | epot = -1227.14006832569 | etot = -972.554559670126
+80000  ekin = 115.794217600512 |  erot = 123.75753548556 | edyn = 239.551753086073 | ebond = 40.6262873930245 | eexcv = 0 | estk = -821.569357493295 | ehbond = -318.375403984494 | exstk = -151.810377219948 | ecoaxstk = 0 | edh = 28.4808262898418 | epot = -1222.64802501487 | etot = -983.096271928798
+80100  ekin = 130.749584040296 |  erot = 135.464653381922 | edyn = 266.214237422219 | ebond = 41.9145862444152 | eexcv = 0 | estk = -821.058058734673 | ehbond = -322.339713652689 | exstk = -146.563843090219 | ecoaxstk = 0 | edh = 28.7862030317089 | epot = -1219.26082620146 | etot = -953.046588779239
+80200  ekin = 131.93228510616 |  erot = 115.102068308694 | edyn = 247.034353414854 | ebond = 43.4403589013693 | eexcv = 0 | estk = -811.397448254486 | ehbond = -321.866254237526 | exstk = -145.653475593528 | ecoaxstk = 0 | edh = 28.8758822042619 | epot = -1206.60093697991 | etot = -959.566583565055
+80300  ekin = 135.842282404892 |  erot = 131.052357366678 | edyn = 266.89463977157 | ebond = 40.3222017766024 | eexcv = 0 | estk = -815.247289835223 | ehbond = -301.203923171911 | exstk = -147.765758863801 | ecoaxstk = 0 | edh = 28.6158609088273 | epot = -1195.2789091855 | etot = -928.384269413935
+80400  ekin = 141.1007446299 |  erot = 130.455407166999 | edyn = 271.556151796899 | ebond = 42.7225395690733 | eexcv = 0 | estk = -822.917397425204 | ehbond = -331.803098450696 | exstk = -141.725776990803 | ecoaxstk = 0 | edh = 28.953210812024 | epot = -1224.77052248561 | etot = -953.214370688707
+80500  ekin = 132.188447727983 |  erot = 141.890633881565 | edyn = 274.079081609548 | ebond = 46.3713387438718 | eexcv = 0 | estk = -806.911498992265 | ehbond = -334.429740179443 | exstk = -144.649722159262 | ecoaxstk = 0 | edh = 28.7039187183639 | epot = -1210.91570386873 | etot = -936.836622259187
+80600  ekin = 123.403090680657 |  erot = 127.949126177776 | edyn = 251.352216858433 | ebond = 41.0629146272981 | eexcv = 0 | estk = -808.327122051124 | ehbond = -325.213033704726 | exstk = -148.255222808381 | ecoaxstk = 0 | edh = 28.8239134495333 | epot = -1211.9085504874 | etot = -960.556333628966
+80700  ekin = 142.528685494978 |  erot = 131.837884854373 | edyn = 274.366570349351 | ebond = 42.6390878787975 | eexcv = 0 | estk = -830.62131163457 | ehbond = -321.778067735227 | exstk = -142.729321916834 | ecoaxstk = 0 | edh = 29.3016748937371 | epot = -1223.1879385141 | etot = -948.821368164745
+80800  ekin = 133.89624607354 |  erot = 134.991538845709 | edyn = 268.88778491925 | ebond = 47.9158950059415 | eexcv = 0 | estk = -825.423375785119 | ehbond = -339.026568156685 | exstk = -129.55712892744 | ecoaxstk = 0 | edh = 29.3556328469401 | epot = -1216.73554501636 | etot = -947.847760097111
+80900  ekin = 133.773289165842 |  erot = 124.81603298593 | edyn = 258.589322151772 | ebond = 36.4364357863792 | eexcv = 0 | estk = -829.170938224088 | ehbond = -322.658598972839 | exstk = -153.380926260728 | ecoaxstk = 0 | edh = 29.0900931639946 | epot = -1239.68393450728 | etot = -981.09461235551
+81000  ekin = 137.503353845105 |  erot = 112.34601240824 | edyn = 249.849366253345 | ebond = 43.479748573713 | eexcv = 0 | estk = -819.430453919473 | ehbond = -328.325784900279 | exstk = -151.97987459117 | ecoaxstk = 0 | edh = 28.6967343594939 | epot = -1227.55963047772 | etot = -977.710264224371
+81100  ekin = 125.745670787934 |  erot = 127.86721426367 | edyn = 253.612885051604 | ebond = 51.2880445604457 | eexcv = 0 | estk = -817.212370521655 | ehbond = -338.828915666381 | exstk = -144.340558381581 | ecoaxstk = 0 | edh = 28.8015739721572 | epot = -1220.29222603701 | etot = -966.679340985409
+81200  ekin = 131.15017952502 |  erot = 147.157673134406 | edyn = 278.307852659427 | ebond = 37.8486482484421 | eexcv = 0 | estk = -812.213045757916 | ehbond = -337.790966671071 | exstk = -149.12773515395 | ecoaxstk = 0 | edh = 29.1595891690965 | epot = -1232.1235101654 | etot = -953.815657505972
+81300  ekin = 134.725207134911 |  erot = 115.318643265441 | edyn = 250.043850400352 | ebond = 38.2626911578799 | eexcv = 0 | estk = -810.909857041069 | ehbond = -332.745831561949 | exstk = -135.962144584896 | ecoaxstk = 0 | edh = 29.166851487877 | epot = -1212.18829054216 | etot = -962.144440141805
+81400  ekin = 128.07649003266 |  erot = 137.424034289055 | edyn = 265.500524321715 | ebond = 35.2241766015908 | eexcv = 0 | estk = -808.094197840379 | ehbond = -333.264428565326 | exstk = -136.81701395168 | ecoaxstk = 0 | edh = 29.2264668870847 | epot = -1213.72499686871 | etot = -948.224472546995
+81500  ekin = 131.312909353465 |  erot = 111.006151400875 | edyn = 242.31906075434 | ebond = 51.1805021388279 | eexcv = 0 | estk = -810.910977734331 | ehbond = -323.76579862076 | exstk = -153.754439942505 | ecoaxstk = 0 | edh = 28.5181269284676 | epot = -1208.7325872303 | etot = -966.41352647596
+81600  ekin = 125.625404299653 |  erot = 154.482198305538 | edyn = 280.107602605191 | ebond = 41.6607581887911 | eexcv = 0 | estk = -803.54554573266 | ehbond = -348.069742235267 | exstk = -143.743802221976 | ecoaxstk = 0 | edh = 28.7795738942686 | epot = -1224.91875810684 | etot = -944.811155501653
+81700  ekin = 131.495379644348 |  erot = 135.522796741122 | edyn = 267.01817638547 | ebond = 39.4972258411784 | eexcv = 0 | estk = -808.543585569008 | ehbond = -344.282887677449 | exstk = -141.731438544899 | ecoaxstk = 0 | edh = 29.0239614313834 | epot = -1226.03672451879 | etot = -959.018548133325
+81800  ekin = 127.422382228163 |  erot = 127.954859269328 | edyn = 255.377241497491 | ebond = 39.999132497465 | eexcv = 0 | estk = -824.694858081899 | ehbond = -320.84349749278 | exstk = -144.740289497439 | ecoaxstk = 0 | edh = 29.1915769136567 | epot = -1221.087935661 | etot = -965.710694163505
+81900  ekin = 131.052728864934 |  erot = 123.52869438831 | edyn = 254.581423253245 | ebond = 52.536096673462 | eexcv = 0 | estk = -821.239475661986 | ehbond = -331.076038630383 | exstk = -139.387449464581 | ecoaxstk = 0 | edh = 29.1177887644217 | epot = -1210.04907831907 | etot = -955.467655065821
+82000  ekin = 108.261499084716 |  erot = 138.805584924275 | edyn = 247.067084008991 | ebond = 43.6207102576791 | eexcv = 0 | estk = -822.349630382515 | ehbond = -309.05568492032 | exstk = -153.059520097237 | ecoaxstk = 0 | edh = 29.162411649653 | epot = -1211.68171349274 | etot = -964.614629483748
+82100  ekin = 143.994616709314 |  erot = 133.345600618873 | edyn = 277.340217328187 | ebond = 41.1443020981189 | eexcv = 0 | estk = -801.509626676083 | ehbond = -346.237318635765 | exstk = -156.812071183136 | ecoaxstk = 0 | edh = 29.3061721794305 | epot = -1234.10854221743 | etot = -956.768324889248
+82200  ekin = 114.157355526773 |  erot = 133.056193999636 | edyn = 247.213549526409 | ebond = 49.284725721025 | eexcv = 0 | estk = -804.481023388397 | ehbond = -345.818572548111 | exstk = -149.931948657249 | ecoaxstk = 0 | edh = 29.8722146144424 | epot = -1221.07460425829 | etot = -973.861054731881
+82300  ekin = 126.508721779585 |  erot = 135.176053226056 | edyn = 261.684775005642 | ebond = 39.5265468975395 | eexcv = 0 | estk = -812.188494625009 | ehbond = -354.871863004854 | exstk = -138.101793455079 | ecoaxstk = 0 | edh = 29.73123170134 | epot = -1235.90437248606 | etot = -974.219597480421
+82400  ekin = 124.866445108871 |  erot = 132.757809816687 | edyn = 257.624254925558 | ebond = 40.6883497208302 | eexcv = 0 | estk = -819.186915578976 | ehbond = -323.532937608192 | exstk = -158.647281211469 | ecoaxstk = 0 | edh = 29.8795571050583 | epot = -1230.79922757275 | etot = -973.174972647191
+82500  ekin = 116.809094333737 |  erot = 145.971038608883 | edyn = 262.78013294262 | ebond = 35.6040115058094 | eexcv = 0 | estk = -828.702724898849 | ehbond = -326.52512241092 | exstk = -146.20235534662 | ecoaxstk = 0 | edh = 30.0033044859082 | epot = -1235.82288666467 | etot = -973.042753722051
+82600  ekin = 125.118682586032 |  erot = 140.440193856705 | edyn = 265.558876442737 | ebond = 41.0028399505026 | eexcv = 0 | estk = -817.028047158549 | ehbond = -349.432294530331 | exstk = -142.945199789852 | ecoaxstk = 0 | edh = 29.9121329672456 | epot = -1238.49056856098 | etot = -972.931692118246
+82700  ekin = 123.161323421711 |  erot = 135.433474719351 | edyn = 258.594798141062 | ebond = 41.275921486634 | eexcv = 0 | estk = -819.442874977213 | ehbond = -320.774782802524 | exstk = -148.193839868322 | ecoaxstk = 0 | edh = 29.7758104498276 | epot = -1217.3597657116 | etot = -958.764967570534
+82800  ekin = 134.955928630378 |  erot = 137.617734763532 | edyn = 272.57366339391 | ebond = 48.1412751362905 | eexcv = 0 | estk = -819.97790069308 | ehbond = -339.238532793746 | exstk = -141.675067503028 | ecoaxstk = 0 | edh = 29.9946435042437 | epot = -1222.75558234932 | etot = -950.18191895541
+82900  ekin = 121.28912672633 |  erot = 126.269841174802 | edyn = 247.558967901132 | ebond = 49.0629272600064 | eexcv = 0 | estk = -794.882303913819 | ehbond = -346.263345450906 | exstk = -147.977906167119 | ecoaxstk = 0 | edh = 29.9064170439218 | epot = -1210.15421122792 | etot = -962.595243326784
+83000  ekin = 138.746662739066 |  erot = 131.464363118342 | edyn = 270.211025857408 | ebond = 37.4022553130242 | eexcv = 0 | estk = -827.306374088742 | ehbond = -331.300288718743 | exstk = -141.659974931803 | ecoaxstk = 0 | edh = 30.0598254075069 | epot = -1232.80455701876 | etot = -962.593531161349
+83100  ekin = 136.39787872354 |  erot = 132.577797566977 | edyn = 268.975676290517 | ebond = 42.4458710542348 | eexcv = 0 | estk = -835.845917297415 | ehbond = -336.245966617324 | exstk = -135.276220162466 | ecoaxstk = 0 | edh = 29.8774695676987 | epot = -1235.04476345527 | etot = -966.069087164754
+83200  ekin = 143.7447859292 |  erot = 146.798917035372 | edyn = 290.543702964573 | ebond = 42.7951501325911 | eexcv = 0 | estk = -817.523934847577 | ehbond = -341.983524719176 | exstk = -145.272592659267 | ecoaxstk = 0 | edh = 29.5999303368594 | epot = -1232.38497175657 | etot = -941.841268791997
+83300  ekin = 131.220207779298 |  erot = 122.614108605519 | edyn = 253.834316384817 | ebond = 47.6893294929128 | eexcv = 0 | estk = -817.780051082447 | ehbond = -339.904721248555 | exstk = -147.298279949614 | ecoaxstk = 0 | edh = 29.4009628737455 | epot = -1227.89275991396 | etot = -974.058443529141
+83400  ekin = 136.003909932042 |  erot = 146.286725089373 | edyn = 282.290635021415 | ebond = 46.7212756878076 | eexcv = 0 | estk = -809.185916874997 | ehbond = -324.680783515652 | exstk = -144.837607325562 | ecoaxstk = 0 | edh = 28.9762980257976 | epot = -1203.00673400261 | etot = -920.716098981192
+83500  ekin = 137.724305152654 |  erot = 147.11156564355 | edyn = 284.835870796204 | ebond = 38.2520263389903 | eexcv = 0 | estk = -807.059677106942 | ehbond = -304.181087017365 | exstk = -149.72479127739 | ecoaxstk = 0 | edh = 28.681400766319 | epot = -1194.03212829639 | etot = -909.196257500183
+83600  ekin = 134.589804896423 |  erot = 145.633882116286 | edyn = 280.22368701271 | ebond = 38.29435462677 | eexcv = 0 | estk = -815.204360584358 | ehbond = -322.350511210386 | exstk = -155.413185535228 | ecoaxstk = 0 | edh = 28.2339684717138 | epot = -1226.43973423149 | etot = -946.21604721878
+83700  ekin = 133.967335817294 |  erot = 121.245658234291 | edyn = 255.212994051585 | ebond = 40.8633214833381 | eexcv = 0 | estk = -821.335832099009 | ehbond = -335.638746135802 | exstk = -147.840461174907 | ecoaxstk = 0 | edh = 28.5872297973085 | epot = -1235.36448812907 | etot = -980.151494077486
+83800  ekin = 119.653487054956 |  erot = 131.07288229017 | edyn = 250.726369345126 | ebond = 40.4499511878728 | eexcv = 0 | estk = -794.522497778565 | ehbond = -334.315765419668 | exstk = -160.824775784091 | ecoaxstk = 0 | edh = 27.9080213684295 | epot = -1221.30506642602 | etot = -970.578697080895
+83900  ekin = 147.84677078046 |  erot = 132.272670053764 | edyn = 280.119440834224 | ebond = 36.5887407426001 | eexcv = 0 | estk = -819.72880891576 | ehbond = -318.741554405871 | exstk = -156.43380381906 | ecoaxstk = 0 | edh = 27.5687743914971 | epot = -1230.74665200659 | etot = -950.62721117237
+84000  ekin = 133.386663262834 |  erot = 140.151396677695 | edyn = 273.538059940528 | ebond = 43.4362070845456 | eexcv = 0 | estk = -810.055263474588 | ehbond = -323.744856418698 | exstk = -145.589725421551 | ecoaxstk = 0 | edh = 27.8803092358252 | epot = -1208.07332899447 | etot = -934.535269053938
+84100  ekin = 151.450696009691 |  erot = 142.955296229761 | edyn = 294.405992239452 | ebond = 36.7292793998336 | eexcv = 0 | estk = -807.401370917582 | ehbond = -332.57932067767 | exstk = -157.111816103944 | ecoaxstk = 0 | edh = 27.2152823720936 | epot = -1233.14794592727 | etot = -938.741953687816
+84200  ekin = 122.668984587611 |  erot = 123.843782603048 | edyn = 246.512767190659 | ebond = 38.0891423695073 | eexcv = 0 | estk = -815.780396289771 | ehbond = -325.359836987236 | exstk = -153.84128678159 | ecoaxstk = 0 | edh = 27.3025677941277 | epot = -1229.58980989496 | etot = -983.077042704303
+84300  ekin = 126.15089936702 |  erot = 129.700424536393 | edyn = 255.851323903413 | ebond = 42.1653523987005 | eexcv = 0 | estk = -813.19039859183 | ehbond = -349.256965142713 | exstk = -153.287354246625 | ecoaxstk = 0 | edh = 27.6207814230633 | epot = -1245.9485841594 | etot = -990.097260255991
+84400  ekin = 132.563069604007 |  erot = 136.290077064393 | edyn = 268.8531466684 | ebond = 37.0612607375226 | eexcv = 0 | estk = -807.52160756552 | ehbond = -341.474563598893 | exstk = -154.226500556234 | ecoaxstk = 0 | edh = 27.977582289906 | epot = -1238.18382869322 | etot = -969.330682024818
+84500  ekin = 128.612418113632 |  erot = 128.31015514436 | edyn = 256.922573257992 | ebond = 40.4770434712871 | eexcv = 0 | estk = -804.778499664105 | ehbond = -335.197134742169 | exstk = -141.242590734878 | ecoaxstk = 0 | edh = 27.7659018049609 | epot = -1212.9752798649 | etot = -956.052706606912
+84600  ekin = 140.136698525756 |  erot = 119.158588787596 | edyn = 259.295287313353 | ebond = 41.1811370722549 | eexcv = 0 | estk = -812.534925286636 | ehbond = -346.101903381751 | exstk = -143.824042540614 | ecoaxstk = 0 | edh = 28.7212607301354 | epot = -1232.55847340661 | etot = -973.263186093259
+84700  ekin = 126.246974896054 |  erot = 119.428459911601 | edyn = 245.675434807655 | ebond = 36.1966078863104 | eexcv = 0 | estk = -806.020792725199 | ehbond = -344.380956191947 | exstk = -143.954007537404 | ecoaxstk = 0 | edh = 28.9727152655363 | epot = -1229.1864333027 | etot = -983.510998495048
+84800  ekin = 134.625410379347 |  erot = 121.60244211226 | edyn = 256.227852491608 | ebond = 39.0213484216664 | eexcv = 0 | estk = -821.197545440362 | ehbond = -348.072340970514 | exstk = -135.190974302603 | ecoaxstk = 0 | edh = 29.4046487265203 | epot = -1236.03486356529 | etot = -979.807011073684
+84900  ekin = 120.151985447521 |  erot = 134.739355178114 | edyn = 254.891340625634 | ebond = 34.3474358766451 | eexcv = 0 | estk = -799.839120751604 | ehbond = -332.407119310095 | exstk = -152.541568472064 | ecoaxstk = 0 | edh = 28.9684365331854 | epot = -1221.47193612393 | etot = -966.580595498298
+85000  ekin = 124.271814252394 |  erot = 130.489647103603 | edyn = 254.761461355996 | ebond = 42.8166513915296 | eexcv = 0 | estk = -804.624452085444 | ehbond = -334.500362387146 | exstk = -147.174050543337 | ecoaxstk = 0 | edh = 28.8465135108573 | epot = -1214.63570011354 | etot = -959.874238757543
+85100  ekin = 136.76609940327 |  erot = 125.9304011359 | edyn = 262.69650053917 | ebond = 41.0407859042072 | eexcv = 0 | estk = -807.6115615127 | ehbond = -347.357685925349 | exstk = -143.682123633907 | ecoaxstk = 0 | edh = 28.7965287773862 | epot = -1228.81405639036 | etot = -966.117555851192
+85200  ekin = 128.714403787737 |  erot = 127.267509319725 | edyn = 255.981913107462 | ebond = 35.6508050132331 | eexcv = 0 | estk = -807.125008270912 | ehbond = -335.812672788716 | exstk = -155.650209387936 | ecoaxstk = 0 | edh = 28.5867843139408 | epot = -1234.35030112039 | etot = -978.368388012928
+85300  ekin = 116.866728940355 |  erot = 116.310363549667 | edyn = 233.177092490023 | ebond = 37.6291357161559 | eexcv = 0 | estk = -811.057763119894 | ehbond = -334.62702014755 | exstk = -148.100269478258 | ecoaxstk = 0 | edh = 28.9852841984252 | epot = -1227.17063283112 | etot = -993.993540341098
+85400  ekin = 118.680081770925 |  erot = 125.096028428274 | edyn = 243.776110199199 | ebond = 41.78439446422 | eexcv = 0 | estk = -806.272754381441 | ehbond = -338.84278152641 | exstk = -140.115899346927 | ecoaxstk = 0 | edh = 28.8790217461661 | epot = -1214.56801904439 | etot = -970.791908845192
+85500  ekin = 125.556359985876 |  erot = 145.451702302668 | edyn = 271.008062288545 | ebond = 32.7117866922427 | eexcv = 0 | estk = -822.07481500345 | ehbond = -346.266441636693 | exstk = -140.066529535758 | ecoaxstk = 0 | edh = 28.5400475735344 | epot = -1247.15595191012 | etot = -976.14788962158
+85600  ekin = 120.273570576481 |  erot = 124.366724022221 | edyn = 244.640294598702 | ebond = 41.5638258890012 | eexcv = 0 | estk = -806.096856510308 | ehbond = -330.105122902209 | exstk = -140.684102424362 | ecoaxstk = 0 | edh = 28.5866487451584 | epot = -1206.73560720272 | etot = -962.095312604018
+85700  ekin = 134.112475606281 |  erot = 147.917659015444 | edyn = 282.030134621725 | ebond = 41.0864919832719 | eexcv = 0 | estk = -827.458125560188 | ehbond = -327.804101563824 | exstk = -153.960414015492 | ecoaxstk = 0 | edh = 29.0118292695627 | epot = -1239.12431988667 | etot = -957.094185264944
+85800  ekin = 131.144498136807 |  erot = 121.65002500526 | edyn = 252.794523142067 | ebond = 46.9624915918299 | eexcv = 0 | estk = -831.118901397592 | ehbond = -339.718118261367 | exstk = -137.795950223132 | ecoaxstk = 0 | edh = 28.9345108181274 | epot = -1232.73596747213 | etot = -979.941444330068
+85900  ekin = 133.672868034773 |  erot = 125.898818138225 | edyn = 259.571686172998 | ebond = 41.8436331437658 | eexcv = 0 | estk = -818.038502013837 | ehbond = -337.647648544758 | exstk = -131.658191979669 | ecoaxstk = 0 | edh = 29.0296753566957 | epot = -1216.4710340378 | etot = -956.899347864805
+86000  ekin = 129.461783063576 |  erot = 143.566534623045 | edyn = 273.028317686622 | ebond = 48.5296330074182 | eexcv = 0 | estk = -821.138926115855 | ehbond = -333.426657721739 | exstk = -150.53320419142 | ecoaxstk = 0 | edh = 29.084425828459 | epot = -1227.48472919314 | etot = -954.456411506515
+86100  ekin = 141.925372452546 |  erot = 140.620089711287 | edyn = 282.545462163833 | ebond = 43.3773265623635 | eexcv = 0 | estk = -822.701012372677 | ehbond = -331.73975385561 | exstk = -148.495316024232 | ecoaxstk = 0 | edh = 29.5323856865851 | epot = -1230.02637000357 | etot = -947.480907839737
+86200  ekin = 134.661775710839 |  erot = 133.317258693231 | edyn = 267.97903440407 | ebond = 47.6188915193177 | eexcv = 0 | estk = -823.128845653337 | ehbond = -322.894283590837 | exstk = -135.08191977813 | ecoaxstk = 0 | edh = 29.6903550963569 | epot = -1203.79580240663 | etot = -935.81676800256
+86300  ekin = 138.300750930063 |  erot = 119.752443091197 | edyn = 258.05319402126 | ebond = 47.0710815052572 | eexcv = 0 | estk = -832.510904745634 | ehbond = -328.094722742336 | exstk = -141.049465519088 | ecoaxstk = 0 | edh = 29.9102022454178 | epot = -1224.67380925638 | etot = -966.620615235123
+86400  ekin = 124.268547329477 |  erot = 125.364360049174 | edyn = 249.632907378651 | ebond = 43.5939657111702 | eexcv = 0 | estk = -820.26992417245 | ehbond = -342.216740356601 | exstk = -150.116226369085 | ecoaxstk = 0 | edh = 29.6926718549042 | epot = -1239.31625333206 | etot = -989.68334595341
+86500  ekin = 127.930724653244 |  erot = 124.28057260937 | edyn = 252.211297262614 | ebond = 32.1799649060442 | eexcv = 0 | estk = -816.520407751002 | ehbond = -311.978940187575 | exstk = -145.876826102041 | ecoaxstk = 0 | edh = 29.8155522877835 | epot = -1212.38065684679 | etot = -960.169359584175
+86600  ekin = 138.155302117346 |  erot = 131.375440476279 | edyn = 269.530742593625 | ebond = 41.4515017475855 | eexcv = 0 | estk = -821.21327111307 | ehbond = -343.057883614881 | exstk = -152.534869166077 | ecoaxstk = 0 | edh = 29.7286080666324 | epot = -1245.62591407981 | etot = -976.095171486185
+86700  ekin = 126.793494045133 |  erot = 124.663439229659 | edyn = 251.456933274792 | ebond = 46.550403235967 | eexcv = 0 | estk = -815.051385105973 | ehbond = -331.181689619817 | exstk = -141.454240553524 | ecoaxstk = 0 | edh = 29.2224862376651 | epot = -1211.91442580568 | etot = -960.457492530891
+86800  ekin = 133.86908591956 |  erot = 131.110295273498 | edyn = 264.979381193057 | ebond = 48.963779121361 | eexcv = 0.0508801014101608 | estk = -828.35188567337 | ehbond = -334.201293474392 | exstk = -142.719542608987 | ecoaxstk = 0 | edh = 29.4410594601188 | epot = -1226.81700307386 | etot = -961.837621880801
+86900  ekin = 134.335599878746 |  erot = 126.290025554428 | edyn = 260.625625433173 | ebond = 44.0733592791786 | eexcv = 0 | estk = -817.626623122855 | ehbond = -329.282957925242 | exstk = -144.08438052641 | ecoaxstk = 0 | edh = 29.8753426954159 | epot = -1217.04525959991 | etot = -956.41963416674
+87000  ekin = 136.596804404766 |  erot = 138.050246297891 | edyn = 274.647050702657 | ebond = 48.2177391336341 | eexcv = 0 | estk = -804.478792279723 | ehbond = -314.151043498512 | exstk = -153.35333219121 | ecoaxstk = 0 | edh = 29.4398748632893 | epot = -1194.32555397252 | etot = -919.678503269864
+87100  ekin = 133.823987285221 |  erot = 126.48129535115 | edyn = 260.305282636371 | ebond = 46.1347130731205 | eexcv = 0 | estk = -806.923744181385 | ehbond = -332.877924868624 | exstk = -148.953331245597 | ecoaxstk = 0 | edh = 29.0101979976929 | epot = -1213.61008922479 | etot = -953.304806588422
+87200  ekin = 146.738055325968 |  erot = 121.898993233725 | edyn = 268.637048559692 | ebond = 45.4853075442642 | eexcv = 0 | estk = -814.346375171519 | ehbond = -317.142871879383 | exstk = -135.263029194297 | ecoaxstk = 0 | edh = 29.1227950981113 | epot = -1192.14417360282 | etot = -923.507125043131
+87300  ekin = 136.904842569895 |  erot = 124.404409482701 | edyn = 261.309252052597 | ebond = 44.009100025019 | eexcv = 0 | estk = -810.387840333099 | ehbond = -326.784262847277 | exstk = -137.889350453508 | ecoaxstk = 0 | edh = 29.0267875891672 | epot = -1202.0255660197 | etot = -940.716313967101
+87400  ekin = 133.287490664092 |  erot = 130.480068398835 | edyn = 263.767559062926 | ebond = 43.2020527819801 | eexcv = 0 | estk = -826.357154861449 | ehbond = -320.409341936847 | exstk = -140.103351845803 | ecoaxstk = 0 | edh = 29.0416332516167 | epot = -1214.6261626105 | etot = -950.858603547576
+87500  ekin = 139.618228315252 |  erot = 138.003279585429 | edyn = 277.621507900681 | ebond = 41.1849178138301 | eexcv = 0 | estk = -817.092306256709 | ehbond = -322.701181930483 | exstk = -141.694382826005 | ecoaxstk = 0 | edh = 28.7487860528559 | epot = -1211.55416714651 | etot = -933.93265924583
+87600  ekin = 130.365160384891 |  erot = 129.986816360434 | edyn = 260.351976745326 | ebond = 42.9685028441547 | eexcv = 0 | estk = -792.779120802323 | ehbond = -344.970124078997 | exstk = -144.584653489827 | ecoaxstk = 0 | edh = 28.4648064122051 | epot = -1210.90058911479 | etot = -950.548612369462
+87700  ekin = 129.950564556505 |  erot = 141.07767528683 | edyn = 271.028239843335 | ebond = 48.3911016850556 | eexcv = 0 | estk = -804.902805437528 | ehbond = -327.274716769517 | exstk = -152.583151044499 | ecoaxstk = 0 | edh = 28.6128691607888 | epot = -1207.7567024057 | etot = -936.728462562365
+87800  ekin = 126.523557333679 |  erot = 134.7986764886 | edyn = 261.322233822279 | ebond = 48.8987380210835 | eexcv = 0 | estk = -798.784969028382 | ehbond = -324.377966584519 | exstk = -151.352810404116 | ecoaxstk = 0 | edh = 28.5098842463763 | epot = -1197.10712374956 | etot = -935.784889927279
+87900  ekin = 137.129707343002 |  erot = 135.280067451793 | edyn = 272.409774794796 | ebond = 45.9144599771007 | eexcv = 0 | estk = -808.390048777391 | ehbond = -314.307867418063 | exstk = -156.765722556633 | ecoaxstk = 0 | edh = 28.5103731415046 | epot = -1205.03880563348 | etot = -932.629030838685
+88000  ekin = 136.619311676188 |  erot = 133.488414721754 | edyn = 270.107726397942 | ebond = 41.7168108001222 | eexcv = 0 | estk = -795.399561972535 | ehbond = -328.176185668133 | exstk = -145.186511154065 | ecoaxstk = 0 | edh = 28.7910597379812 | epot = -1198.25438825663 | etot = -928.146661858689
+88100  ekin = 139.337524799499 |  erot = 138.120213103426 | edyn = 277.457737902925 | ebond = 40.0686030849712 | eexcv = 0 | estk = -813.589470503168 | ehbond = -321.341595872774 | exstk = -152.160816463121 | ecoaxstk = 0 | edh = 28.4447929472361 | epot = -1218.57848680685 | etot = -941.12074890393
+88200  ekin = 142.902649801504 |  erot = 114.528595193432 | edyn = 257.431244994936 | ebond = 41.6537715024453 | eexcv = 0 | estk = -801.275253438527 | ehbond = -346.791380630459 | exstk = -147.812097880579 | ecoaxstk = 0 | edh = 29.1369354727993 | epot = -1225.08802497432 | etot = -967.656779979384
+88300  ekin = 127.555707581962 |  erot = 128.663188766755 | edyn = 256.218896348717 | ebond = 39.3087600329412 | eexcv = 0 | estk = -810.337703069965 | ehbond = -328.15439557512 | exstk = -151.694698901206 | ecoaxstk = 0 | edh = 29.6796159078146 | epot = -1221.19842160554 | etot = -964.979525256818
+88400  ekin = 137.052041640131 |  erot = 137.819164142721 | edyn = 274.871205782851 | ebond = 38.9305235162492 | eexcv = 0 | estk = -811.418789079626 | ehbond = -330.046132685205 | exstk = -136.031531411345 | ecoaxstk = 0 | edh = 29.3029917547384 | epot = -1209.26293790519 | etot = -934.391732122337
+88500  ekin = 119.160987324086 |  erot = 138.816169167499 | edyn = 257.977156491585 | ebond = 38.7209130318244 | eexcv = 0 | estk = -810.649550583469 | ehbond = -321.906176514281 | exstk = -137.747880443666 | ecoaxstk = 0 | edh = 29.0357164450353 | epot = -1202.54697806456 | etot = -944.569821572971
+88600  ekin = 143.116213163354 |  erot = 136.371823998033 | edyn = 279.488037161387 | ebond = 41.4538256812822 | eexcv = 0 | estk = -812.947780513708 | ehbond = -340.854701550907 | exstk = -144.540938779679 | ecoaxstk = 0 | edh = 29.0333075975545 | epot = -1227.85628756546 | etot = -948.36825040407
+88700  ekin = 114.523047035387 |  erot = 128.479153948889 | edyn = 243.002200984276 | ebond = 45.1511269223422 | eexcv = 0 | estk = -817.064430089118 | ehbond = -317.236202164485 | exstk = -148.535196603626 | ecoaxstk = 0 | edh = 29.4450429850265 | epot = -1208.23965894986 | etot = -965.237457965584
+88800  ekin = 130.471676072721 |  erot = 128.899893120827 | edyn = 259.371569193549 | ebond = 44.7019342242576 | eexcv = 0 | estk = -807.010501134514 | ehbond = -332.706282685334 | exstk = -155.432341934645 | ecoaxstk = 0 | edh = 29.6016910913061 | epot = -1220.84550043893 | etot = -961.473931245381
+88900  ekin = 139.079766929704 |  erot = 126.026576162484 | edyn = 265.106343092188 | ebond = 37.0691881271352 | eexcv = 0 | estk = -813.428486117262 | ehbond = -324.762813419123 | exstk = -152.27655810169 | ecoaxstk = 0 | edh = 29.6217635900666 | epot = -1223.77690592087 | etot = -958.670562828685
+89000  ekin = 132.115958682883 |  erot = 134.722738070866 | edyn = 266.838696753748 | ebond = 41.004716073071 | eexcv = 0 | estk = -809.965507564406 | ehbond = -316.227207075317 | exstk = -138.997494000698 | ecoaxstk = 0 | edh = 29.5711413391653 | epot = -1194.61435122818 | etot = -927.775654474436
+89100  ekin = 136.96790697835 |  erot = 149.905144316679 | edyn = 286.873051295029 | ebond = 45.4767596011985 | eexcv = 0 | estk = -824.655372515934 | ehbond = -295.927700295768 | exstk = -142.810333560039 | ecoaxstk = 0 | edh = 29.2962269470758 | epot = -1188.62041982347 | etot = -901.747368528438
+89200  ekin = 152.504720915787 |  erot = 152.932365210473 | edyn = 305.43708612626 | ebond = 43.360343848033 | eexcv = 0 | estk = -803.146278989593 | ehbond = -328.725230021614 | exstk = -140.696273750766 | ecoaxstk = 0 | edh = 29.551754331314 | epot = -1199.65568458263 | etot = -894.218598456365
+89300  ekin = 137.707228041403 |  erot = 151.608383046883 | edyn = 289.315611088286 | ebond = 41.7213420588387 | eexcv = 0 | estk = -798.969166453731 | ehbond = -318.709690789198 | exstk = -153.739706308678 | ecoaxstk = 0 | edh = 29.0778585343154 | epot = -1200.61936295845 | etot = -911.303751870166
+89400  ekin = 136.482384141981 |  erot = 138.272425070059 | edyn = 274.75480921204 | ebond = 38.4280856169583 | eexcv = 0 | estk = -792.581750525624 | ehbond = -322.991426802829 | exstk = -149.426495648414 | ecoaxstk = 0 | edh = 29.1632617073429 | epot = -1197.40832565257 | etot = -922.653516440526
+89500  ekin = 125.60558887729 |  erot = 129.867070029772 | edyn = 255.472658907062 | ebond = 35.9716774821676 | eexcv = 0 | estk = -796.713828171937 | ehbond = -328.007644974683 | exstk = -146.815504806331 | ecoaxstk = 0 | edh = 29.145656621789 | epot = -1206.41964384899 | etot = -950.946984941933
+89600  ekin = 128.780791821179 |  erot = 131.160257900757 | edyn = 259.941049721936 | ebond = 48.430762478938 | eexcv = 0 | estk = -816.328559852659 | ehbond = -334.685111580435 | exstk = -146.854475931475 | ecoaxstk = 0 | edh = 29.2240189419064 | epot = -1220.21336594372 | etot = -960.272316221789
+89700  ekin = 134.686724441899 |  erot = 118.37697026794 | edyn = 253.063694709839 | ebond = 39.9118376333928 | eexcv = 0 | estk = -791.824838220099 | ehbond = -342.888404459451 | exstk = -143.070661950341 | ecoaxstk = 0 | edh = 29.0637291911325 | epot = -1208.80833780537 | etot = -955.744643095526
+89800  ekin = 148.561172855004 |  erot = 134.584788409018 | edyn = 283.145961264022 | ebond = 47.2595892267331 | eexcv = 0 | estk = -819.633766881357 | ehbond = -327.779605836833 | exstk = -146.576214108212 | ecoaxstk = 0 | edh = 28.5511726229302 | epot = -1218.17882497674 | etot = -935.032863712716
+89900  ekin = 125.713748322104 |  erot = 137.001693391433 | edyn = 262.715441713537 | ebond = 42.1722337123213 | eexcv = 0 | estk = -823.337943442739 | ehbond = -331.774795676689 | exstk = -140.692953951982 | ecoaxstk = 0 | edh = 28.697228483784 | epot = -1224.9362308753 | etot = -962.220789161768
+90000  ekin = 132.195108993061 |  erot = 139.980855194291 | edyn = 272.175964187352 | ebond = 46.8131980027533 | eexcv = 0 | estk = -813.05272997015 | ehbond = -337.085242933966 | exstk = -151.729373762775 | ecoaxstk = 0 | edh = 28.3613487759696 | epot = -1226.69279988817 | etot = -954.516835700816
+90100  ekin = 136.212664371535 |  erot = 144.232267712925 | edyn = 280.444932084461 | ebond = 39.7151433689076 | eexcv = 0 | estk = -816.352864586248 | ehbond = -335.437266675018 | exstk = -155.840127470582 | ecoaxstk = 0 | edh = 28.6918568228394 | epot = -1239.2232585401 | etot = -958.77832645564
+90200  ekin = 128.274344999288 |  erot = 136.71990915738 | edyn = 264.994254156668 | ebond = 45.984113851544 | eexcv = 0 | estk = -817.436914929361 | ehbond = -341.912849257759 | exstk = -146.87507986065 | ecoaxstk = 0 | edh = 28.834031617807 | epot = -1231.40669857842 | etot = -966.412444421752
+90300  ekin = 143.174814499016 |  erot = 133.056842704663 | edyn = 276.231657203678 | ebond = 43.7374035200877 | eexcv = 0 | estk = -809.15635833158 | ehbond = -339.106361791281 | exstk = -144.915758344518 | ecoaxstk = 0 | edh = 28.6449856483056 | epot = -1220.79608929899 | etot = -944.564432095307
+90400  ekin = 140.901892255424 |  erot = 136.954880394196 | edyn = 277.85677264962 | ebond = 45.7155216770634 | eexcv = 0 | estk = -825.056350888598 | ehbond = -327.060398979398 | exstk = -159.668116048286 | ecoaxstk = 0 | edh = 29.0661308183705 | epot = -1237.00321342085 | etot = -959.146440771227
+90500  ekin = 136.968128269576 |  erot = 118.080739893947 | edyn = 255.048868163523 | ebond = 41.2034854869554 | eexcv = 0 | estk = -813.155371694392 | ehbond = -331.164526204058 | exstk = -144.409056121502 | ecoaxstk = 0 | edh = 30.1565107352088 | epot = -1217.36895779779 | etot = -962.320089634264
+90600  ekin = 144.529981638601 |  erot = 133.591524069416 | edyn = 278.121505708016 | ebond = 40.6717727915655 | eexcv = 0 | estk = -811.410967502947 | ehbond = -319.50377580056 | exstk = -142.343758918245 | ecoaxstk = 0 | edh = 29.9367631581986 | epot = -1202.64996627199 | etot = -924.528460563972
+90700  ekin = 133.410681942686 |  erot = 134.5222027223 | edyn = 267.932884664986 | ebond = 46.2279487662127 | eexcv = 0 | estk = -823.210828495896 | ehbond = -334.561696771243 | exstk = -137.200200245039 | ecoaxstk = 0 | edh = 30.0293726032028 | epot = -1218.71540414276 | etot = -950.782519477776
+90800  ekin = 138.617026900021 |  erot = 148.30166961208 | edyn = 286.918696512101 | ebond = 46.2639785978547 | eexcv = 0 | estk = -809.592569261747 | ehbond = -331.852059577289 | exstk = -139.675730929617 | ecoaxstk = 0 | edh = 30.5566516178597 | epot = -1204.29972955294 | etot = -917.381033040837
+90900  ekin = 123.165842399424 |  erot = 142.167614369539 | edyn = 265.333456768963 | ebond = 42.3345910671769 | eexcv = 0 | estk = -806.071285386046 | ehbond = -318.242076110048 | exstk = -141.517286742556 | ecoaxstk = 0 | edh = 30.0170047763073 | epot = -1193.47905239517 | etot = -928.145595626203
+91000  ekin = 145.726640087099 |  erot = 128.090084902992 | edyn = 273.816724990091 | ebond = 42.4652443379792 | eexcv = 0 | estk = -815.956761436463 | ehbond = -322.936470818252 | exstk = -140.269928379094 | ecoaxstk = 0 | edh = 30.5022006574633 | epot = -1206.19571563837 | etot = -932.378990648277
+91100  ekin = 146.437566556036 |  erot = 105.34382099834 | edyn = 251.781387554377 | ebond = 40.8730763633478 | eexcv = 0 | estk = -811.233264740554 | ehbond = -318.096725350167 | exstk = -149.924403894332 | ecoaxstk = 0 | edh = 30.1687519610308 | epot = -1208.21256566067 | etot = -956.431178106297
+91200  ekin = 129.089180105757 |  erot = 131.501119994341 | edyn = 260.590300100098 | ebond = 41.2200622520424 | eexcv = 0 | estk = -828.33672424937 | ehbond = -319.812319786139 | exstk = -137.787225573346 | ecoaxstk = 0 | edh = 30.8938810347045 | epot = -1213.82232632211 | etot = -953.23202622201
+91300  ekin = 134.141011819379 |  erot = 137.211023986862 | edyn = 271.352035806241 | ebond = 45.046428914677 | eexcv = 0 | estk = -832.053059012416 | ehbond = -325.546651994679 | exstk = -142.115776868382 | ecoaxstk = 0 | edh = 30.9114637952419 | epot = -1223.75759516556 | etot = -952.405559359316
+91400  ekin = 134.914242283954 |  erot = 132.122903101605 | edyn = 267.037145385559 | ebond = 44.508294530418 | eexcv = 0 | estk = -845.860423005606 | ehbond = -317.834387064948 | exstk = -138.066375540654 | ecoaxstk = 0 | edh = 30.8135483117441 | epot = -1226.43934276905 | etot = -959.402197383487
+91500  ekin = 120.364182770377 |  erot = 132.855284182102 | edyn = 253.219466952479 | ebond = 31.3567635840009 | eexcv = 0 | estk = -804.155154420848 | ehbond = -314.462100427705 | exstk = -144.782667716703 | ecoaxstk = 0 | edh = 30.5505767578731 | epot = -1201.49258222338 | etot = -948.273115270903
+91600  ekin = 133.984346701094 |  erot = 132.300749054355 | edyn = 266.285095755449 | ebond = 33.7505735284846 | eexcv = 0 | estk = -806.446217581449 | ehbond = -301.850914898515 | exstk = -154.770274718712 | ecoaxstk = 0 | edh = 30.7287301119814 | epot = -1198.58810355821 | etot = -932.303007802762
+91700  ekin = 144.654357522549 |  erot = 109.059364328905 | edyn = 253.713721851453 | ebond = 36.3073772215513 | eexcv = 0 | estk = -808.366029667054 | ehbond = -333.474447572464 | exstk = -141.263784256094 | ecoaxstk = 0 | edh = 30.1998040208346 | epot = -1216.59708025323 | etot = -962.883358401773
+91800  ekin = 129.213105119902 |  erot = 140.252405785355 | edyn = 269.465510905257 | ebond = 39.4162302299346 | eexcv = 0 | estk = -815.755274889056 | ehbond = -327.036792526972 | exstk = -135.524222377029 | ecoaxstk = 0 | edh = 29.9553455972165 | epot = -1208.94471396591 | etot = -939.47920306065
+91900  ekin = 126.726836372262 |  erot = 132.514944410563 | edyn = 259.241780782825 | ebond = 37.761248542696 | eexcv = 0 | estk = -818.648049265637 | ehbond = -310.013523731581 | exstk = -141.556873571621 | ecoaxstk = 0 | edh = 29.6028249428841 | epot = -1202.85437308326 | etot = -943.612592300435
+92000  ekin = 120.520464589885 |  erot = 129.273629620036 | edyn = 249.794094209922 | ebond = 47.4638411254294 | eexcv = 0 | estk = -815.072602141519 | ehbond = -309.503939131677 | exstk = -142.191463024417 | ecoaxstk = 0 | edh = 29.4630471272185 | epot = -1189.84111604497 | etot = -940.047021835044
+92100  ekin = 137.941673790875 |  erot = 125.226831713826 | edyn = 263.168505504702 | ebond = 35.2597199679712 | eexcv = 0 | estk = -794.656147305633 | ehbond = -311.229422427612 | exstk = -144.1824230298 | ecoaxstk = 0 | edh = 29.2618998003655 | epot = -1185.54637299471 | etot = -922.377867490006
+92200  ekin = 133.452605631225 |  erot = 152.507099388796 | edyn = 285.959705020021 | ebond = 37.7464552439163 | eexcv = 0 | estk = -817.536428455451 | ehbond = -312.292649767007 | exstk = -138.780340800123 | ecoaxstk = 0 | edh = 28.9498077086974 | epot = -1201.91315606997 | etot = -915.953451049946
+92300  ekin = 143.455103481969 |  erot = 138.767671541054 | edyn = 282.222775023023 | ebond = 44.859133372684 | eexcv = 0 | estk = -813.19936334019 | ehbond = -322.445364105826 | exstk = -154.243994795133 | ecoaxstk = 0 | edh = 29.0259817191394 | epot = -1216.00360714933 | etot = -933.780832126302
+92400  ekin = 141.190032649092 |  erot = 133.69575175254 | edyn = 274.885784401633 | ebond = 29.3746081535946 | eexcv = 0 | estk = -814.218863146981 | ehbond = -338.151013269129 | exstk = -150.103262094945 | ecoaxstk = 0 | edh = 28.9308006647059 | epot = -1244.16772969275 | etot = -969.281945291121
+92500  ekin = 139.281835352262 |  erot = 132.217830456344 | edyn = 271.499665808606 | ebond = 27.6444081803001 | eexcv = 0 | estk = -807.117363391224 | ehbond = -336.728732286422 | exstk = -151.933423139015 | ecoaxstk = 0 | edh = 28.885948017194 | epot = -1239.24916261917 | etot = -967.74949681056
+92600  ekin = 135.90686929838 |  erot = 132.71461618714 | edyn = 268.62148548552 | ebond = 42.7072147267246 | eexcv = 0 | estk = -804.068819351942 | ehbond = -349.702924394239 | exstk = -140.980822011461 | ecoaxstk = 0 | edh = 28.9526622261774 | epot = -1223.09268880474 | etot = -954.47120331922
+92700  ekin = 134.974670747583 |  erot = 148.247303639555 | edyn = 283.221974387138 | ebond = 46.8101880101275 | eexcv = 0 | estk = -831.246061490663 | ehbond = -313.444763295927 | exstk = -145.358681191425 | ecoaxstk = 0 | edh = 28.5843038123317 | epot = -1214.65501415555 | etot = -931.433039768416
+92800  ekin = 135.005197852183 |  erot = 145.041645614723 | edyn = 280.046843466906 | ebond = 44.9371240830458 | eexcv = 0 | estk = -815.007036501563 | ehbond = -325.836588094617 | exstk = -140.195921255871 | ecoaxstk = 0 | edh = 28.7940567157002 | epot = -1207.3083650533 | etot = -927.261521586399
+92900  ekin = 133.620438191695 |  erot = 121.234795868904 | edyn = 254.8552340606 | ebond = 41.4497955339334 | eexcv = 0 | estk = -812.993985610169 | ehbond = -350.604448270697 | exstk = -146.89923174066 | ecoaxstk = 0 | edh = 28.9019931549026 | epot = -1240.14587693269 | etot = -985.29064287209
+93000  ekin = 126.804365272769 |  erot = 128.200191236254 | edyn = 255.004556509023 | ebond = 41.3917964651327 | eexcv = 0 | estk = -804.52308719804 | ehbond = -345.726265672714 | exstk = -142.887342532384 | ecoaxstk = 0 | edh = 28.9139102045321 | epot = -1222.83098873347 | etot = -967.826432224452
+93100  ekin = 120.483900663059 |  erot = 135.366048892235 | edyn = 255.849949555294 | ebond = 46.0745489118593 | eexcv = 0 | estk = -827.175046318036 | ehbond = -321.855063391904 | exstk = -146.549892085802 | ecoaxstk = 0 | edh = 29.3010297473361 | epot = -1220.20442313655 | etot = -964.354473581252
+93200  ekin = 119.797504550358 |  erot = 141.658557302767 | edyn = 261.456061853125 | ebond = 35.9726844894657 | eexcv = 0 | estk = -815.573640561221 | ehbond = -326.577951440001 | exstk = -156.179004904434 | ecoaxstk = 0 | edh = 29.4092413941864 | epot = -1232.948671022 | etot = -971.492609168879
+93300  ekin = 127.696277313142 |  erot = 129.0993873162 | edyn = 256.795664629343 | ebond = 42.8194455962196 | eexcv = 0 | estk = -796.764085695843 | ehbond = -350.722510635097 | exstk = -150.323229166642 | ecoaxstk = 0 | edh = 28.8015149038176 | epot = -1226.18886499754 | etot = -969.393200368202
+93400  ekin = 113.073322962818 |  erot = 117.72171522208 | edyn = 230.795038184898 | ebond = 39.9674037926739 | eexcv = 0 | estk = -820.228075270466 | ehbond = -317.803518883443 | exstk = -145.614256936666 | ecoaxstk = 0 | edh = 28.5038488163287 | epot = -1215.17459848157 | etot = -984.379560296674
+93500  ekin = 128.679853262123 |  erot = 122.541318028392 | edyn = 251.221171290514 | ebond = 45.7675196452146 | eexcv = 0 | estk = -810.866669407431 | ehbond = -339.363658033527 | exstk = -150.714072239658 | ecoaxstk = 0 | edh = 28.4267229835773 | epot = -1226.75015705182 | etot = -975.528985761309
+93600  ekin = 130.627659912819 |  erot = 129.381704722783 | edyn = 260.009364635603 | ebond = 42.4081228438522 | eexcv = 0 | estk = -807.397750759201 | ehbond = -351.383965626803 | exstk = -144.290439852384 | ecoaxstk = 0 | edh = 28.4371870544538 | epot = -1232.22684634008 | etot = -972.21748170448
+93700  ekin = 134.983453322814 |  erot = 139.53302750382 | edyn = 274.516480826635 | ebond = 32.8778470746801 | eexcv = 0 | estk = -821.768484612776 | ehbond = -332.939295196436 | exstk = -147.599955062247 | ecoaxstk = 0 | edh = 28.728051411989 | epot = -1240.70183638479 | etot = -966.185355558155
+93800  ekin = 153.37127503176 |  erot = 120.162406319766 | edyn = 273.533681351525 | ebond = 35.7328551038543 | eexcv = 0 | estk = -817.232020432749 | ehbond = -336.265999570881 | exstk = -148.415409826406 | ecoaxstk = 0 | edh = 29.1560001889618 | epot = -1237.02457453722 | etot = -963.490893185695
+93900  ekin = 132.780255686388 |  erot = 135.01358555974 | edyn = 267.793841246128 | ebond = 38.821585434071 | eexcv = 0 | estk = -808.798213142263 | ehbond = -330.73265978777 | exstk = -141.063836896582 | ecoaxstk = 0 | edh = 29.103014493252 | epot = -1212.67010989929 | etot = -944.876268653165
+94000  ekin = 128.275589314999 |  erot = 131.74705342673 | edyn = 260.022642741729 | ebond = 42.1653735158216 | eexcv = 0 | estk = -813.567370737847 | ehbond = -313.154375318804 | exstk = -150.090025000924 | ecoaxstk = 0 | edh = 28.9588123323428 | epot = -1205.68758520941 | etot = -945.664942467681
+94100  ekin = 134.173524776452 |  erot = 128.755115905553 | edyn = 262.928640682005 | ebond = 42.0039376512579 | eexcv = 0 | estk = -824.478844091586 | ehbond = -326.837798343301 | exstk = -145.096955098837 | ecoaxstk = 0 | edh = 28.9757390857329 | epot = -1225.43392079673 | etot = -962.505280114728
+94200  ekin = 120.683802721954 |  erot = 133.010775538417 | edyn = 253.694578260371 | ebond = 34.0695620605779 | eexcv = 0 | estk = -821.414049783524 | ehbond = -322.325547383633 | exstk = -144.40396249818 | ecoaxstk = 0 | edh = 29.1360961186181 | epot = -1224.93790148614 | etot = -971.243323225769
+94300  ekin = 136.427379434583 |  erot = 143.76067939259 | edyn = 280.188058827174 | ebond = 39.2586348885788 | eexcv = 0 | estk = -838.617510074042 | ehbond = -325.115834089117 | exstk = -142.78332544652 | ecoaxstk = 0 | edh = 29.0845943838032 | epot = -1238.1734403373 | etot = -957.985381510123
+94400  ekin = 130.618647081955 |  erot = 119.037957806343 | edyn = 249.656604888299 | ebond = 45.548667860267 | eexcv = 0 | estk = -818.080183146033 | ehbond = -339.822449486797 | exstk = -137.05776615787 | ecoaxstk = 0 | edh = 29.3430668877946 | epot = -1220.06866404264 | etot = -970.412059154339
+94500  ekin = 131.879140358937 |  erot = 118.663169078987 | edyn = 250.542309437923 | ebond = 51.1224525684022 | eexcv = 0 | estk = -827.243553224467 | ehbond = -327.170778856988 | exstk = -143.921519834923 | ecoaxstk = 0 | edh = 29.5927254687965 | epot = -1217.62067387918 | etot = -967.078364441256
+94600  ekin = 118.300556294183 |  erot = 133.249978641221 | edyn = 251.550534935404 | ebond = 39.8278642410205 | eexcv = 0 | estk = -810.440595613997 | ehbond = -333.800271514035 | exstk = -151.816790016499 | ecoaxstk = 0 | edh = 29.8039183592279 | epot = -1226.42587454428 | etot = -974.875339608879
+94700  ekin = 136.965940316655 |  erot = 127.677608436059 | edyn = 264.643548752714 | ebond = 44.0562108019635 | eexcv = 0 | estk = -829.502915567006 | ehbond = -332.345311093639 | exstk = -146.661648192066 | ecoaxstk = 0 | edh = 30.2915079795099 | epot = -1234.16215607124 | etot = -969.518607318524
+94800  ekin = 138.66419944776 |  erot = 133.931446131137 | edyn = 272.595645578898 | ebond = 34.3296395682481 | eexcv = 0 | estk = -801.974535148802 | ehbond = -347.659728745113 | exstk = -152.080039396117 | ecoaxstk = 0 | edh = 30.0053743128667 | epot = -1237.37928940892 | etot = -964.78364383002
+94900  ekin = 142.284504540136 |  erot = 134.964701422743 | edyn = 277.24920596288 | ebond = 32.2089074286225 | eexcv = 0 | estk = -806.581041515008 | ehbond = -345.164980061548 | exstk = -144.539467464782 | ecoaxstk = 0 | edh = 29.8024421538511 | epot = -1234.27413945886 | etot = -957.024933495985
+95000  ekin = 120.024849802251 |  erot = 124.12961157575 | edyn = 244.154461378001 | ebond = 45.2999629039426 | eexcv = 0 | estk = -805.648999653926 | ehbond = -334.3827378058 | exstk = -144.744466579168 | ecoaxstk = 0 | edh = 29.6397910221276 | epot = -1209.83645011282 | etot = -965.681988734823
+95100  ekin = 136.724419683098 |  erot = 134.362326544165 | edyn = 271.086746227262 | ebond = 51.4729263186019 | eexcv = 0 | estk = -827.664087723468 | ehbond = -316.809473327655 | exstk = -139.893910554583 | ecoaxstk = 0 | edh = 29.1497655794211 | epot = -1203.74477970768 | etot = -932.658033480421
+95200  ekin = 128.377524936064 |  erot = 133.107448562349 | edyn = 261.484973498413 | ebond = 45.6967602837871 | eexcv = 0 | estk = -819.87725794109 | ehbond = -331.45540425253 | exstk = -146.153514453126 | ecoaxstk = 0 | edh = 28.9969017356665 | epot = -1222.79251462729 | etot = -961.307541128879
+95300  ekin = 119.978288919267 |  erot = 133.576519342237 | edyn = 253.554808261504 | ebond = 45.9620626631392 | eexcv = 0 | estk = -826.70759681325 | ehbond = -318.11729393892 | exstk = -145.499957489854 | ecoaxstk = 0 | edh = 29.3607127283892 | epot = -1215.0020728505 | etot = -961.447264588992
+95400  ekin = 134.693741780638 |  erot = 125.491929721628 | edyn = 260.185671502266 | ebond = 40.179303328437 | eexcv = 0 | estk = -808.601403261224 | ehbond = -331.140897578879 | exstk = -145.336766188482 | ecoaxstk = 0 | edh = 29.369616407465 | epot = -1215.53014729268 | etot = -955.344475790417
+95500  ekin = 125.187924356081 |  erot = 145.94507680419 | edyn = 271.133001160271 | ebond = 44.0252724796509 | eexcv = 0 | estk = -817.078020680113 | ehbond = -325.183523790053 | exstk = -138.313785813065 | ecoaxstk = 0 | edh = 29.5084989492551 | epot = -1207.04155885432 | etot = -935.908557694054
+95600  ekin = 123.440387435833 |  erot = 157.821134242539 | edyn = 281.261521678373 | ebond = 40.7011765715012 | eexcv = 0 | estk = -804.84777317679 | ehbond = -332.020636611042 | exstk = -144.747385341807 | ecoaxstk = 0 | edh = 29.2912423285401 | epot = -1211.6233762296 | etot = -930.361854551226
+95700  ekin = 144.820059348612 |  erot = 130.232859391791 | edyn = 275.052918740402 | ebond = 51.4526070659081 | eexcv = 0 | estk = -803.813579288537 | ehbond = -324.953243043741 | exstk = -155.312420982868 | ecoaxstk = 0 | edh = 29.139407147978 | epot = -1203.48722910126 | etot = -928.434310360858
+95800  ekin = 131.980305024851 |  erot = 132.270808002639 | edyn = 264.25111302749 | ebond = 42.9403025743313 | eexcv = 0 | estk = -808.955169245538 | ehbond = -330.305860301988 | exstk = -147.18423144791 | ecoaxstk = 0 | edh = 29.2784585626397 | epot = -1214.22649985846 | etot = -949.975386830975
+95900  ekin = 121.129890388294 |  erot = 120.994254679915 | edyn = 242.124145068208 | ebond = 40.4445911788654 | eexcv = 0 | estk = -821.297359050497 | ehbond = -323.778970438663 | exstk = -139.476937997989 | ecoaxstk = 0 | edh = 29.7421629939503 | epot = -1214.36651331433 | etot = -972.242368246124
+96000  ekin = 139.946449596678 |  erot = 134.945885639222 | edyn = 274.892335235899 | ebond = 40.5636534093082 | eexcv = 0 | estk = -802.480092373028 | ehbond = -341.205292436146 | exstk = -140.582921930605 | ecoaxstk = 0 | edh = 29.6975220912825 | epot = -1214.00713123919 | etot = -939.11479600329
+96100  ekin = 142.494506290471 |  erot = 120.300390914019 | edyn = 262.794897204489 | ebond = 39.9048210721349 | eexcv = 0 | estk = -819.925686887362 | ehbond = -324.318101885781 | exstk = -141.865064845198 | ecoaxstk = 0 | edh = 29.6967771538231 | epot = -1216.50725539238 | etot = -953.712358187893
+96200  ekin = 122.352902623193 |  erot = 138.699273379941 | edyn = 261.052176003134 | ebond = 48.2536133098206 | eexcv = 0 | estk = -832.824684271872 | ehbond = -322.663396179353 | exstk = -144.939515607026 | ecoaxstk = 0 | edh = 29.7481542905445 | epot = -1222.42582845789 | etot = -961.373652454752
+96300  ekin = 110.339918819729 |  erot = 121.46995033131 | edyn = 231.809869151038 | ebond = 47.2143748516571 | eexcv = 0 | estk = -836.174719273152 | ehbond = -319.409095371159 | exstk = -141.168293776797 | ecoaxstk = 0 | edh = 29.742080261908 | epot = -1219.79565330754 | etot = -987.985784156505
+96400  ekin = 129.243334258257 |  erot = 132.096141996096 | edyn = 261.339476254353 | ebond = 38.8570865129278 | eexcv = 0 | estk = -837.918616652379 | ehbond = -331.998079530438 | exstk = -140.416474361987 | ecoaxstk = 0 | edh = 29.5781866327846 | epot = -1241.89789739909 | etot = -980.558421144738
+96500  ekin = 113.454992504206 |  erot = 122.26125920524 | edyn = 235.716251709446 | ebond = 39.0321379584199 | eexcv = 0 | estk = -845.17649571475 | ehbond = -298.781547017961 | exstk = -140.842117090669 | ecoaxstk = 0 | edh = 30.1698423800441 | epot = -1215.59817948492 | etot = -979.88192777547
+96600  ekin = 135.577287326866 |  erot = 136.079866986192 | edyn = 271.657154313059 | ebond = 43.2260434665933 | eexcv = 0 | estk = -821.499022146271 | ehbond = -335.198183382505 | exstk = -140.638845972811 | ecoaxstk = 0 | edh = 30.188094121407 | epot = -1223.92191391359 | etot = -952.264759600528
+96700  ekin = 125.748991982418 |  erot = 142.948466580831 | edyn = 268.697458563249 | ebond = 42.2026630856355 | eexcv = 0 | estk = -835.55637408188 | ehbond = -320.777762054911 | exstk = -147.026539721894 | ecoaxstk = 0 | edh = 30.0781740083409 | epot = -1231.07983876471 | etot = -962.382380201459
+96800  ekin = 130.283817441411 |  erot = 134.662239191711 | edyn = 264.946056633122 | ebond = 33.7919806389296 | eexcv = 0 | estk = -830.883160497612 | ehbond = -318.459954887413 | exstk = -143.131579755191 | ecoaxstk = 0 | edh = 30.2030079187301 | epot = -1228.47970658256 | etot = -963.533649949435
+96900  ekin = 121.654499120048 |  erot = 128.730892746969 | edyn = 250.385391867016 | ebond = 41.0725367780887 | eexcv = 0 | estk = -820.51838708695 | ehbond = -334.040119784744 | exstk = -142.860418294156 | ecoaxstk = 0 | edh = 29.7117050129313 | epot = -1226.63468337483 | etot = -976.249291507814
+97000  ekin = 121.624235635432 |  erot = 134.547829770398 | edyn = 256.17206540583 | ebond = 35.9955792548371 | eexcv = 0 | estk = -833.090267162934 | ehbond = -321.225068668012 | exstk = -148.327438417341 | ecoaxstk = 0 | edh = 29.68559753247 | epot = -1236.96159746098 | etot = -980.789532055149
+97100  ekin = 131.202441329602 |  erot = 124.716383459727 | edyn = 255.918824789329 | ebond = 38.5071735235825 | eexcv = 0 | estk = -834.963576079054 | ehbond = -336.505699367103 | exstk = -133.641585152245 | ecoaxstk = 0 | edh = 30.1456967283354 | epot = -1236.45799034648 | etot = -980.539165557155
+97200  ekin = 128.886657216522 |  erot = 145.30250285449 | edyn = 274.189160071013 | ebond = 44.749414381897 | eexcv = 0 | estk = -826.621589143477 | ehbond = -328.351386371585 | exstk = -136.644245168744 | ecoaxstk = 0 | edh = 29.7176337251412 | epot = -1217.15017257677 | etot = -942.961012505756
+97300  ekin = 119.952400708811 |  erot = 138.835843094549 | edyn = 258.78824380336 | ebond = 42.8831340015275 | eexcv = 0 | estk = -825.358950027201 | ehbond = -305.35030699744 | exstk = -141.229593142712 | ecoaxstk = 0 | edh = 30.3606101823793 | epot = -1198.69510598345 | etot = -939.906862180086
+97400  ekin = 122.892072952494 |  erot = 158.67407846266 | edyn = 281.566151415154 | ebond = 34.7872348601234 | eexcv = 0 | estk = -832.661710366509 | ehbond = -312.080782855971 | exstk = -139.371420083722 | ecoaxstk = 0 | edh = 30.7916721809078 | epot = -1218.53500626517 | etot = -936.968854850017
+97500  ekin = 133.19922685348 |  erot = 126.196950741611 | edyn = 259.39617759509 | ebond = 47.9171616719053 | eexcv = 0 | estk = -846.126993200291 | ehbond = -321.561997922944 | exstk = -135.353318678666 | ecoaxstk = 0 | edh = 30.3235217697033 | epot = -1224.80162636029 | etot = -965.405448765203
+97600  ekin = 125.306529192052 |  erot = 138.58939505669 | edyn = 263.895924248742 | ebond = 42.7060477989539 | eexcv = 0 | estk = -830.266242218619 | ehbond = -313.77662374803 | exstk = -138.195555400754 | ecoaxstk = 0 | edh = 30.4806987308022 | epot = -1209.05167483765 | etot = -945.155750588905
+97700  ekin = 125.434118538473 |  erot = 140.940560717636 | edyn = 266.374679256109 | ebond = 48.6885821815473 | eexcv = 0 | estk = -833.248366068289 | ehbond = -326.92743104988 | exstk = -137.61967090708 | ecoaxstk = 0 | edh = 30.2013054158634 | epot = -1218.90558042784 | etot = -952.53090117173
+97800  ekin = 138.486559538962 |  erot = 125.473243571683 | edyn = 263.959803110646 | ebond = 42.1843903573906 | eexcv = 0 | estk = -822.067534904744 | ehbond = -343.122943524025 | exstk = -135.134925885723 | ecoaxstk = 0 | edh = 29.8015959397143 | epot = -1228.33941801739 | etot = -964.379614906742
+97900  ekin = 125.709391081998 |  erot = 130.913144090383 | edyn = 256.622535172381 | ebond = 32.7342219347213 | eexcv = 0 | estk = -829.169259377428 | ehbond = -309.680136884975 | exstk = -137.705635249678 | ecoaxstk = 0 | edh = 29.9935131984451 | epot = -1213.82729637891 | etot = -957.204761206533
+98000  ekin = 125.575113952813 |  erot = 119.851178355507 | edyn = 245.426292308319 | ebond = 44.6292360135329 | eexcv = 0 | estk = -822.676637338991 | ehbond = -320.108395647738 | exstk = -138.314775457931 | ecoaxstk = 0 | edh = 29.9747225774955 | epot = -1206.49584985363 | etot = -961.069557545312
+98100  ekin = 127.078960352305 |  erot = 148.219100724685 | edyn = 275.298061076991 | ebond = 41.9033096538871 | eexcv = 0 | estk = -820.340433920598 | ehbond = -321.669677086906 | exstk = -132.190088441493 | ecoaxstk = 0 | edh = 30.2437750111785 | epot = -1202.05311478393 | etot = -926.755053706941
+98200  ekin = 134.875173876824 |  erot = 129.295689260701 | edyn = 264.170863137525 | ebond = 37.0270043453256 | eexcv = 0 | estk = -832.962924370964 | ehbond = -326.281706764633 | exstk = -132.287018508804 | ecoaxstk = 0 | edh = 29.7920369548064 | epot = -1224.71260834427 | etot = -960.541745206744
+98300  ekin = 141.73064152635 |  erot = 133.065617064814 | edyn = 274.796258591163 | ebond = 31.5280285714438 | eexcv = 0 | estk = -831.216547954988 | ehbond = -333.401969382958 | exstk = -139.564024970823 | ecoaxstk = 0 | edh = 29.5687606091576 | epot = -1243.08575312817 | etot = -968.289494537005
+98400  ekin = 131.044127959512 |  erot = 136.093124234594 | edyn = 267.137252194106 | ebond = 40.9642541930331 | eexcv = 0 | estk = -835.218685077689 | ehbond = -321.16381820883 | exstk = -129.055487241113 | ecoaxstk = 0 | edh = 29.8418668101177 | epot = -1214.63186952448 | etot = -947.494617330375
+98500  ekin = 140.059887328203 |  erot = 125.943488785099 | edyn = 266.003376113303 | ebond = 44.5093025904312 | eexcv = 0 | estk = -834.685343095368 | ehbond = -305.692077803079 | exstk = -135.512726656773 | ecoaxstk = 0 | edh = 30.406794890431 | epot = -1200.97405007436 | etot = -934.970673961055
+98600  ekin = 130.717891435632 |  erot = 134.575812711894 | edyn = 265.293704147526 | ebond = 51.113596545001 | eexcv = 0 | estk = -833.516683227106 | ehbond = -328.477652692759 | exstk = -136.885441710981 | ecoaxstk = 0 | edh = 29.9597239394989 | epot = -1217.80645714635 | etot = -952.512752998821
+98700  ekin = 143.328857280572 |  erot = 135.523388309903 | edyn = 278.852245590474 | ebond = 39.4990782952839 | eexcv = 0 | estk = -818.7975546023 | ehbond = -338.728306111306 | exstk = -134.671999253497 | ecoaxstk = 0 | edh = 29.8192139654171 | epot = -1222.8795677064 | etot = -944.027322115928
+98800  ekin = 148.875078509405 |  erot = 131.856868653988 | edyn = 280.731947163393 | ebond = 40.1272610421038 | eexcv = 0 | estk = -815.705684201177 | ehbond = -316.633733859075 | exstk = -140.56864909956 | ecoaxstk = 0 | edh = 29.8883318287191 | epot = -1202.89247428899 | etot = -922.160527125595
+98900  ekin = 150.744982127827 |  erot = 140.888218419985 | edyn = 291.633200547812 | ebond = 34.693235277257 | eexcv = 0 | estk = -827.510995029422 | ehbond = -306.370019291314 | exstk = -131.922856777492 | ecoaxstk = 0 | edh = 30.7577520610163 | epot = -1200.35288375995 | etot = -908.719683212142
+99000  ekin = 144.725377370759 |  erot = 135.038170804692 | edyn = 279.763548175451 | ebond = 39.9296998780366 | eexcv = 0 | estk = -816.096820646153 | ehbond = -329.131849494483 | exstk = -137.588016028057 | ecoaxstk = 0 | edh = 30.4545537082718 | epot = -1212.43243258238 | etot = -932.668884406934
+99100  ekin = 145.174744431456 |  erot = 120.749895278974 | edyn = 265.92463971043 | ebond = 36.8699116089871 | eexcv = 0 | estk = -826.301393660047 | ehbond = -310.044061313828 | exstk = -139.796432163105 | ecoaxstk = 0 | edh = 30.0214000394967 | epot = -1209.2505754885 | etot = -943.325935778067
+99200  ekin = 123.684479731842 |  erot = 127.390751508522 | edyn = 251.075231240364 | ebond = 47.5696261496082 | eexcv = 0 | estk = -826.752344752807 | ehbond = -341.356967867134 | exstk = -144.916434675709 | ecoaxstk = 0 | edh = 29.9863515106409 | epot = -1235.4697696354 | etot = -984.394538395038
+99300  ekin = 157.189320278399 |  erot = 121.16568665712 | edyn = 278.355006935519 | ebond = 51.9397851743494 | eexcv = 0 | estk = -832.61992486695 | ehbond = -332.698622921165 | exstk = -131.377232129302 | ecoaxstk = 0 | edh = 30.3033156315002 | epot = -1214.45267911157 | etot = -936.097672176049
+99400  ekin = 138.724025927793 |  erot = 128.439606364993 | edyn = 267.163632292786 | ebond = 45.492683906062 | eexcv = 0 | estk = -812.398791918647 | ehbond = -325.629242411733 | exstk = -138.215950733926 | ecoaxstk = 0 | edh = 30.4078594993701 | epot = -1200.34344165887 | etot = -933.179809366089
+99500  ekin = 129.711001705358 |  erot = 139.189633446859 | edyn = 268.900635152217 | ebond = 38.388347388175 | eexcv = 0 | estk = -828.30908112186 | ehbond = -341.512257746273 | exstk = -136.697262679703 | ecoaxstk = 0 | edh = 30.6340984626734 | epot = -1237.49615569699 | etot = -968.59552054477
+99600  ekin = 123.292047259778 |  erot = 132.628889985955 | edyn = 255.920937245733 | ebond = 39.1040928650836 | eexcv = 0 | estk = -806.528867083834 | ehbond = -311.940031313233 | exstk = -137.776665117251 | ecoaxstk = 0 | edh = 30.782444811522 | epot = -1186.35902583771 | etot = -930.43808859198
+99700  ekin = 125.194752738475 |  erot = 148.596941641223 | edyn = 273.791694379699 | ebond = 45.860806895971 | eexcv = 0 | estk = -810.758590609364 | ehbond = -328.671864450831 | exstk = -135.341373865758 | ecoaxstk = 0 | edh = 30.8436608612289 | epot = -1198.06736116875 | etot = -924.275666789054
+99800  ekin = 133.298540206462 |  erot = 137.240189390602 | edyn = 270.538729597064 | ebond = 41.5854741178293 | eexcv = 0 | estk = -808.869559808799 | ehbond = -320.593659258242 | exstk = -135.866928996816 | ecoaxstk = 0 | edh = 31.0177797665231 | epot = -1192.7268941795 | etot = -922.18816458244
+99900  ekin = 139.485254300672 |  erot = 138.114282381297 | edyn = 277.599536681968 | ebond = 43.1845222292378 | eexcv = 0 | estk = -816.603621168779 | ehbond = -319.786834555356 | exstk = -144.93511158534 | ecoaxstk = 0 | edh = 31.0156623719187 | epot = -1207.12538270832 | etot = -929.52584602635
+100000  ekin = 132.065289424658 |  erot = 129.040611089913 | edyn = 261.105900514571 | ebond = 34.6156290562218 | eexcv = 0 | estk = -788.645515598474 | ehbond = -330.05936121817 | exstk = -148.923188468845 | ecoaxstk = 0 | edh = 30.8138909858262 | epot = -1202.19854524344 | etot = -941.09264472887
+100100  ekin = 139.099464036751 |  erot = 115.530731960797 | edyn = 254.630195997549 | ebond = 40.0868643996391 | eexcv = 0 | estk = -800.597052264744 | ehbond = -336.225902729439 | exstk = -145.054523737114 | ecoaxstk = 0 | edh = 30.3515040933862 | epot = -1211.43911023827 | etot = -956.808914240723
+100200  ekin = 132.300134974676 |  erot = 121.386514216533 | edyn = 253.686649191208 | ebond = 48.3542315558375 | eexcv = 0 | estk = -805.72737530312 | ehbond = -330.818543211991 | exstk = -144.118647126958 | ecoaxstk = 0 | edh = 29.47232615796 | epot = -1202.83800792827 | etot = -949.151358737063
+100300  ekin = 138.282565587009 |  erot = 115.397670836816 | edyn = 253.680236423825 | ebond = 40.0343811404628 | eexcv = 0 | estk = -816.486161737991 | ehbond = -328.537228857775 | exstk = -151.802718420882 | ecoaxstk = 0 | edh = 29.1508221092489 | epot = -1227.64090576694 | etot = -973.960669343111
+100400  ekin = 121.441697779802 |  erot = 114.269101944938 | edyn = 235.710799724739 | ebond = 42.6604033461401 | eexcv = 0 | estk = -806.627058037313 | ehbond = -324.220915404012 | exstk = -144.20254034147 | ecoaxstk = 0 | edh = 29.2525285058509 | epot = -1203.1375819308 | etot = -967.426782206065
+100500  ekin = 123.488054775886 |  erot = 132.624791566487 | edyn = 256.112846342373 | ebond = 36.5752583163981 | eexcv = 0 | estk = -797.197578819249 | ehbond = -347.964677167619 | exstk = -149.189154749769 | ecoaxstk = 0 | edh = 29.3240896260873 | epot = -1228.45206279415 | etot = -972.339216451779
+100600  ekin = 137.677020917744 |  erot = 137.190865399299 | edyn = 274.867886317043 | ebond = 36.3687910285953 | eexcv = 0 | estk = -806.732296257605 | ehbond = -333.428605033851 | exstk = -144.551233172817 | ecoaxstk = 0 | edh = 29.4675838971562 | epot = -1218.87575953852 | etot = -944.007873221479
+100700  ekin = 137.810559710951 |  erot = 135.318334964415 | edyn = 273.128894675366 | ebond = 41.3400289232682 | eexcv = 0 | estk = -800.092574616808 | ehbond = -328.349773539663 | exstk = -146.215990472031 | ecoaxstk = 0 | edh = 29.5206491323321 | epot = -1203.7976605729 | etot = -930.668765897535
+100800  ekin = 155.01881426824 |  erot = 138.204135694803 | edyn = 293.222949963043 | ebond = 35.0214096606155 | eexcv = 0 | estk = -809.000457856213 | ehbond = -337.522622927495 | exstk = -142.148663067976 | ecoaxstk = 0 | edh = 28.6747900955557 | epot = -1224.97554409551 | etot = -931.75259413247
+100900  ekin = 138.9391225945 |  erot = 122.328760603593 | edyn = 261.267883198092 | ebond = 38.7705792712301 | eexcv = 0 | estk = -813.173095748547 | ehbond = -328.763361373751 | exstk = -142.717745981063 | ecoaxstk = 0 | edh = 28.4347975136161 | epot = -1217.44882631851 | etot = -956.180943120423
+101000  ekin = 138.769057179341 |  erot = 129.084438558917 | edyn = 267.853495738258 | ebond = 49.984893768914 | eexcv = 0 | estk = -808.892221526353 | ehbond = -338.522613993298 | exstk = -144.473206573869 | ecoaxstk = 0 | edh = 28.8588489994593 | epot = -1213.04429932515 | etot = -945.190803586889
+101100  ekin = 141.584317876341 |  erot = 122.980098291618 | edyn = 264.564416167958 | ebond = 40.4564944965718 | eexcv = 0 | estk = -788.045709118104 | ehbond = -348.260176872231 | exstk = -148.567013067949 | ecoaxstk = 0 | edh = 29.0952130786717 | epot = -1215.32119148304 | etot = -950.756775315082
+101200  ekin = 136.496578285371 |  erot = 135.649472447184 | edyn = 272.146050732555 | ebond = 34.3621971228997 | eexcv = 0 | estk = -814.995206686498 | ehbond = -331.896117840628 | exstk = -145.156792159959 | ecoaxstk = 0 | edh = 28.9585474735676 | epot = -1228.72737209062 | etot = -956.581321358063
+101300  ekin = 131.514168476907 |  erot = 133.010832022621 | edyn = 264.525000499527 | ebond = 37.1074026382656 | eexcv = 0 | estk = -792.494669706668 | ehbond = -336.790100492957 | exstk = -147.721439966055 | ecoaxstk = 0 | edh = 29.1619446703441 | epot = -1210.73686285707 | etot = -946.211862357543
+101400  ekin = 117.124966572164 |  erot = 133.001030067078 | edyn = 250.125996639242 | ebond = 48.2146081042066 | eexcv = 0 | estk = -818.702639674638 | ehbond = -321.473278908679 | exstk = -142.94689480538 | ecoaxstk = 0 | edh = 29.5816654906045 | epot = -1205.32653979389 | etot = -955.200543154644
+101500  ekin = 136.431825470505 |  erot = 130.057188163323 | edyn = 266.489013633829 | ebond = 48.097750203951 | eexcv = 0 | estk = -808.80869530271 | ehbond = -333.609510976452 | exstk = -148.141284756216 | ecoaxstk = 0 | edh = 29.1987180720516 | epot = -1213.26302275938 | etot = -946.774009125548
+101600  ekin = 133.946132556616 |  erot = 153.4030898699 | edyn = 287.349222426516 | ebond = 42.2764933675186 | eexcv = 0 | estk = -804.851035412627 | ehbond = -335.998606524653 | exstk = -154.466313960671 | ecoaxstk = 0 | edh = 28.9107661401447 | epot = -1224.12869639029 | etot = -936.779473963772
+101700  ekin = 118.384384503125 |  erot = 141.125412669268 | edyn = 259.509797172394 | ebond = 41.0888918876674 | eexcv = 0 | estk = -810.975192027647 | ehbond = -343.627934404212 | exstk = -143.394936787301 | ecoaxstk = 0 | edh = 29.0031536095769 | epot = -1227.90601772192 | etot = -968.396220549522
+101800  ekin = 112.688823706633 |  erot = 109.178457963771 | edyn = 221.867281670404 | ebond = 37.1798813088419 | eexcv = 0 | estk = -805.946383728405 | ehbond = -338.499115860502 | exstk = -146.786985336251 | ecoaxstk = 0 | edh = 29.0300202924698 | epot = -1225.02258332385 | etot = -1003.15530165344
+101900  ekin = 122.537133396148 |  erot = 116.732293090989 | edyn = 239.269426487137 | ebond = 33.225248286396 | eexcv = 0 | estk = -816.869980827391 | ehbond = -341.550787338206 | exstk = -145.563427058056 | ecoaxstk = 0 | edh = 29.279065085034 | epot = -1241.47988185222 | etot = -1002.21045536509
+102000  ekin = 122.928496094587 |  erot = 129.458024693289 | edyn = 252.386520787875 | ebond = 28.537609451379 | eexcv = 0 | estk = -816.130605155637 | ehbond = -326.56130567712 | exstk = -144.15522620612 | ecoaxstk = 0 | edh = 29.3332979285793 | epot = -1228.97622965892 | etot = -976.589708871043
+102100  ekin = 132.207677075999 |  erot = 130.464315607635 | edyn = 262.671992683634 | ebond = 36.277381688005 | eexcv = 0 | estk = -821.369972257781 | ehbond = -334.217191429396 | exstk = -132.911359920676 | ecoaxstk = 0 | edh = 29.9059943421949 | epot = -1222.31514757765 | etot = -959.643154894019
+102200  ekin = 136.145477055653 |  erot = 127.932407129646 | edyn = 264.077884185299 | ebond = 43.7297379081667 | eexcv = 0 | estk = -810.824893431252 | ehbond = -324.923301761084 | exstk = -147.972248161204 | ecoaxstk = 0 | edh = 29.8656820541718 | epot = -1210.1250233912 | etot = -946.047139205903
+102300  ekin = 123.26890018177 |  erot = 131.510131364848 | edyn = 254.779031546618 | ebond = 32.4035074373432 | eexcv = 0 | estk = -814.206339685597 | ehbond = -329.920398858618 | exstk = -136.423842306598 | ecoaxstk = 0 | edh = 29.5059688300675 | epot = -1218.6411045834 | etot = -963.862073036784
+102400  ekin = 132.080762932742 |  erot = 142.221866402908 | edyn = 274.302629335649 | ebond = 37.6201512243191 | eexcv = 0 | estk = -822.703224842114 | ehbond = -324.39549719514 | exstk = -151.493811657498 | ecoaxstk = 0 | edh = 29.1972118959864 | epot = -1231.77517057445 | etot = -957.472541238797
+102500  ekin = 137.892892127886 |  erot = 135.710901367277 | edyn = 273.603793495163 | ebond = 49.6568675324296 | eexcv = 0 | estk = -830.654398654151 | ehbond = -334.634506739668 | exstk = -135.171094450106 | ecoaxstk = 0 | edh = 29.3712169514589 | epot = -1221.43191536004 | etot = -947.828121864874
+102600  ekin = 137.631072905981 |  erot = 129.173224079487 | edyn = 266.804296985469 | ebond = 37.7973223230136 | eexcv = 0 | estk = -817.756701840595 | ehbond = -324.980564319277 | exstk = -148.41120401305 | ecoaxstk = 0 | edh = 29.1932063606928 | epot = -1224.15794148922 | etot = -957.353644503747
+102700  ekin = 130.3326157898 |  erot = 120.895611993806 | edyn = 251.228227783606 | ebond = 42.4932081506129 | eexcv = 0 | estk = -828.20434996895 | ehbond = -331.182740128755 | exstk = -134.753738804075 | ecoaxstk = 0 | edh = 29.2757616637479 | epot = -1222.37185908742 | etot = -971.143631303813
+102800  ekin = 116.692101251172 |  erot = 125.299308879566 | edyn = 241.991410130738 | ebond = 41.9623580348242 | eexcv = 0 | estk = -823.985320051348 | ehbond = -330.765735745251 | exstk = -144.119910961972 | ecoaxstk = 0 | edh = 29.5329441035052 | epot = -1227.37566462024 | etot = -985.384254489504
+102900  ekin = 135.123875040837 |  erot = 138.495693179094 | edyn = 273.619568219931 | ebond = 47.1897683732504 | eexcv = 0 | estk = -827.707663941308 | ehbond = -325.570666491354 | exstk = -149.789385547296 | ecoaxstk = 0 | edh = 29.2739263967023 | epot = -1226.60402121 | etot = -952.984452990073
+103000  ekin = 131.664434840033 |  erot = 153.137151556869 | edyn = 284.801586396902 | ebond = 44.8517312652254 | eexcv = 0 | estk = -828.71351942139 | ehbond = -320.403977636128 | exstk = -133.6991699756 | ecoaxstk = 0 | edh = 28.8700052062287 | epot = -1209.09493056166 | etot = -924.293344164762
+103100  ekin = 144.073236802569 |  erot = 122.617300211881 | edyn = 266.69053701445 | ebond = 34.5511274947927 | eexcv = 0 | estk = -816.345936060481 | ehbond = -330.198138856172 | exstk = -140.797896600441 | ecoaxstk = 0 | edh = 29.1016680810621 | epot = -1223.68917594124 | etot = -956.99863892679
+103200  ekin = 133.602786690478 |  erot = 113.343886442635 | edyn = 246.946673133113 | ebond = 39.8478878698391 | eexcv = 0 | estk = -828.413210903885 | ehbond = -335.007464703051 | exstk = -147.355144236479 | ecoaxstk = 0 | edh = 29.231320368194 | epot = -1241.69661160538 | etot = -994.749938472269
+103300  ekin = 132.4014752269 |  erot = 126.198059085681 | edyn = 258.599534312581 | ebond = 44.8487800753784 | eexcv = 0 | estk = -811.074002364204 | ehbond = -332.281085351106 | exstk = -147.986695624549 | ecoaxstk = 0 | edh = 29.3460795372573 | epot = -1217.14692372722 | etot = -958.547389414643
+103400  ekin = 124.677827137454 |  erot = 140.203946213848 | edyn = 264.881773351302 | ebond = 49.5848885472621 | eexcv = 0 | estk = -812.711465934502 | ehbond = -342.483910008719 | exstk = -140.933192941936 | ecoaxstk = 0 | edh = 30.024578163765 | epot = -1216.51910217413 | etot = -951.637328822828
+103500  ekin = 139.051024148571 |  erot = 122.839102435862 | edyn = 261.890126584433 | ebond = 48.1912546100369 | eexcv = 0 | estk = -810.17909280691 | ehbond = -327.684449322414 | exstk = -150.119834999743 | ecoaxstk = 0 | edh = 29.4930552317368 | epot = -1210.29906728729 | etot = -948.40894070286
+103600  ekin = 128.26728494584 |  erot = 117.081255735117 | edyn = 245.348540680957 | ebond = 49.5378755588684 | eexcv = 0 | estk = -824.653277921049 | ehbond = -322.13065900878 | exstk = -140.859172182598 | ecoaxstk = 0 | edh = 29.3143582000834 | epot = -1208.79087535347 | etot = -963.442334672518
+103700  ekin = 124.348896078134 |  erot = 124.843331950732 | edyn = 249.192228028867 | ebond = 52.3219749450039 | eexcv = 0 | estk = -820.108097612068 | ehbond = -337.299971230291 | exstk = -145.968584571802 | ecoaxstk = 0 | edh = 29.0471614043374 | epot = -1222.00751706482 | etot = -972.815289035952
+103800  ekin = 123.288352270324 |  erot = 139.00067616341 | edyn = 262.289028433733 | ebond = 40.2557211432793 | eexcv = 0 | estk = -826.104490737232 | ehbond = -326.878141753278 | exstk = -145.507333131568 | ecoaxstk = 0 | edh = 28.9542562843303 | epot = -1229.27998819447 | etot = -966.990959760735
+103900  ekin = 127.980318013202 |  erot = 121.950352624416 | edyn = 249.930670637618 | ebond = 42.9999985238474 | eexcv = 0 | estk = -811.381750001579 | ehbond = -334.233794761117 | exstk = -148.791853548326 | ecoaxstk = 0 | edh = 28.8268971667163 | epot = -1222.58050262046 | etot = -972.649831982842
+104000  ekin = 129.085287973769 |  erot = 132.162249989357 | edyn = 261.247537963126 | ebond = 41.5358866468754 | eexcv = 0 | estk = -818.963281685172 | ehbond = -354.005750046748 | exstk = -147.844716667606 | ecoaxstk = 0 | edh = 28.4918687667339 | epot = -1250.78599298592 | etot = -989.538455022791
+104100  ekin = 115.01270387427 |  erot = 130.604292343247 | edyn = 245.616996217517 | ebond = 46.7458004585366 | eexcv = 0 | estk = -821.683579765011 | ehbond = -335.381477882517 | exstk = -148.548825370725 | ecoaxstk = 0 | edh = 28.617777601306 | epot = -1230.25030495841 | etot = -984.633308740893
+104200  ekin = 131.336560005671 |  erot = 132.401917292195 | edyn = 263.738477297866 | ebond = 41.6669399116612 | eexcv = 0 | estk = -808.381703202678 | ehbond = -331.336433404128 | exstk = -155.54353886223 | ecoaxstk = 0 | edh = 28.2678119189919 | epot = -1225.32692363838 | etot = -961.588446340518
+104300  ekin = 118.231977844456 |  erot = 137.59603835081 | edyn = 255.828016195267 | ebond = 41.5289338401269 | eexcv = 0 | estk = -823.819838656772 | ehbond = -332.111135567153 | exstk = -148.652967505086 | ecoaxstk = 0 | edh = 28.5665999093874 | epot = -1234.4884079795 | etot = -978.660391784229
+104400  ekin = 112.22045276653 |  erot = 125.018782543127 | edyn = 237.239235309657 | ebond = 48.5410980290769 | eexcv = 0 | estk = -826.852387438276 | ehbond = -315.954495678337 | exstk = -139.959331318388 | ecoaxstk = 0 | edh = 28.6072326679463 | epot = -1205.61788373798 | etot = -968.378648428321
+104500  ekin = 131.000790135288 |  erot = 123.987555461293 | edyn = 254.988345596581 | ebond = 49.3226084657043 | eexcv = 0 | estk = -798.985908215451 | ehbond = -331.381523532202 | exstk = -152.012491391704 | ecoaxstk = 0 | edh = 27.8962267220525 | epot = -1205.1610879516 | etot = -950.17274235502
+104600  ekin = 114.01403607252 |  erot = 132.433308707611 | edyn = 246.44734478013 | ebond = 47.4684081171376 | eexcv = 0 | estk = -798.996699221621 | ehbond = -343.202913993152 | exstk = -144.586311062816 | ecoaxstk = 0 | edh = 27.8158997739273 | epot = -1211.50161638652 | etot = -965.054271606394
+104700  ekin = 132.689691007913 |  erot = 142.59416187592 | edyn = 275.283852883833 | ebond = 46.2087555384149 | eexcv = 0 | estk = -811.472541448542 | ehbond = -331.679255630682 | exstk = -145.954275156249 | ecoaxstk = 0 | edh = 27.8479867468073 | epot = -1215.04932995025 | etot = -939.765477066418
+104800  ekin = 138.204761810488 |  erot = 122.396297021178 | edyn = 260.601058831666 | ebond = 51.1011453856231 | eexcv = 0 | estk = -786.8943266351 | ehbond = -344.990294008999 | exstk = -148.74764181836 | ecoaxstk = 0 | edh = 27.8617292566558 | epot = -1201.66938782018 | etot = -941.068328988515
+104900  ekin = 128.648097774005 |  erot = 134.652060812322 | edyn = 263.300158586327 | ebond = 50.4103994511291 | eexcv = 0 | estk = -808.271753351644 | ehbond = -329.83184733826 | exstk = -152.478178346659 | ecoaxstk = 0 | edh = 28.0390283141574 | epot = -1212.13235127128 | etot = -948.83219268495
+105000  ekin = 139.084878177863 |  erot = 129.256651701922 | edyn = 268.341529879785 | ebond = 39.507816604874 | eexcv = 0 | estk = -800.618943995878 | ehbond = -338.943914583436 | exstk = -142.515982984274 | ecoaxstk = 0 | edh = 28.0931842169974 | epot = -1214.47784074172 | etot = -946.136310861933
+105100  ekin = 143.209580884035 |  erot = 136.393418406973 | edyn = 279.602999291008 | ebond = 44.346725896268 | eexcv = 0 | estk = -808.718720944379 | ehbond = -328.459211292987 | exstk = -148.764431174572 | ecoaxstk = 0 | edh = 28.2700851397088 | epot = -1213.32555237596 | etot = -933.722553084953
+105200  ekin = 147.285159690918 |  erot = 139.499804965001 | edyn = 286.78496465592 | ebond = 33.5274410018499 | eexcv = 0 | estk = -803.557561507521 | ehbond = -344.117151253437 | exstk = -140.477433275366 | ecoaxstk = 0 | edh = 28.0788227581044 | epot = -1226.54588227637 | etot = -939.76091762045
+105300  ekin = 121.492943722451 |  erot = 121.418447629193 | edyn = 242.911391351644 | ebond = 37.82590094081 | eexcv = 0 | estk = -807.017778080496 | ehbond = -310.403069635265 | exstk = -142.5124038136 | ecoaxstk = 0 | edh = 28.9106994707662 | epot = -1193.19665111779 | etot = -950.285259766142
+105400  ekin = 111.875470994187 |  erot = 119.747689586086 | edyn = 231.623160580273 | ebond = 44.4258560780883 | eexcv = 0 | estk = -820.062928713926 | ehbond = -323.983630685573 | exstk = -141.080665145151 | ecoaxstk = 0 | edh = 29.1008306366176 | epot = -1211.60053782994 | etot = -979.977377249671
+105500  ekin = 126.846876934303 |  erot = 122.421897960934 | edyn = 249.268774895237 | ebond = 44.6688959126816 | eexcv = 0 | estk = -828.118243750598 | ehbond = -344.766965677824 | exstk = -137.243717895413 | ecoaxstk = 0 | edh = 28.8184086669391 | epot = -1236.64162274421 | etot = -987.372847848977
+105600  ekin = 120.821260207807 |  erot = 146.069789796201 | edyn = 266.891050004008 | ebond = 39.6712696717191 | eexcv = 0 | estk = -818.907632334164 | ehbond = -345.224852365973 | exstk = -138.08915232046 | ecoaxstk = 0 | edh = 29.252568433748 | epot = -1233.29779891513 | etot = -966.406748911123
+105700  ekin = 134.380935375869 |  erot = 127.697079189254 | edyn = 262.078014565123 | ebond = 37.1895177426167 | eexcv = 0 | estk = -826.149525049393 | ehbond = -327.492809196564 | exstk = -138.823842174776 | ecoaxstk = 0 | edh = 29.0811474065753 | epot = -1226.19551127154 | etot = -964.117496706418
+105800  ekin = 123.204382081697 |  erot = 132.405878176026 | edyn = 255.610260257724 | ebond = 45.1554282849833 | eexcv = 0 | estk = -818.891696520524 | ehbond = -320.730043362178 | exstk = -135.042486881483 | ecoaxstk = 0 | edh = 29.886958605657 | epot = -1199.62183987354 | etot = -944.011579615821
+105900  ekin = 130.976916475632 |  erot = 133.545024577702 | edyn = 264.521941053334 | ebond = 50.1296838011954 | eexcv = 0 | estk = -824.332803445156 | ehbond = -328.01200676989 | exstk = -138.756107243654 | ecoaxstk = 0 | edh = 30.0742050578443 | epot = -1210.89702859966 | etot = -946.375087546327
+106000  ekin = 130.112538739043 |  erot = 121.340328156919 | edyn = 251.452866895963 | ebond = 37.5281757755914 | eexcv = 0 | estk = -831.175666769574 | ehbond = -340.783403618593 | exstk = -139.766995419002 | ecoaxstk = 0 | edh = 29.8500485741986 | epot = -1244.34784145738 | etot = -992.894974561417
+106100  ekin = 126.616679011412 |  erot = 122.721250088361 | edyn = 249.337929099773 | ebond = 41.2044833862066 | eexcv = 0 | estk = -816.219213800286 | ehbond = -317.554743274015 | exstk = -148.039121148152 | ecoaxstk = 0 | edh = 29.1652476175256 | epot = -1211.44334721872 | etot = -962.105418118947
+106200  ekin = 129.335435182797 |  erot = 139.451907285269 | edyn = 268.787342468066 | ebond = 40.0182793503101 | eexcv = 0 | estk = -813.750672017889 | ehbond = -335.054711348004 | exstk = -140.535541137345 | ecoaxstk = 0 | edh = 29.3307396563502 | epot = -1219.99190549658 | etot = -951.204563028511
+106300  ekin = 119.022292484898 |  erot = 135.69417953135 | edyn = 254.716472016249 | ebond = 50.3102244808464 | eexcv = 0 | estk = -819.112910069822 | ehbond = -320.671414119293 | exstk = -139.848400236821 | ecoaxstk = 0 | edh = 29.4408107679488 | epot = -1199.88168917714 | etot = -945.165217160892
+106400  ekin = 127.378585248337 |  erot = 113.371575476581 | edyn = 240.750160724918 | ebond = 37.3372853491359 | eexcv = 0 | estk = -807.198616899023 | ehbond = -321.810496186177 | exstk = -139.95312751611 | ecoaxstk = 0 | edh = 29.0033941254218 | epot = -1202.62156112675 | etot = -961.871400401834
+106500  ekin = 127.293570058576 |  erot = 128.717708145641 | edyn = 256.011278204218 | ebond = 41.792207577229 | eexcv = 0 | estk = -807.87018702111 | ehbond = -318.079757953791 | exstk = -156.481574146607 | ecoaxstk = 0 | edh = 28.9103203897451 | epot = -1211.72899115453 | etot = -955.717712950317
+106600  ekin = 130.543719076598 |  erot = 127.288602355512 | edyn = 257.83232143211 | ebond = 33.2279236466132 | eexcv = 0 | estk = -810.859490179821 | ehbond = -323.463601956085 | exstk = -137.269564640287 | ecoaxstk = 0 | edh = 29.4710822104631 | epot = -1208.89365091912 | etot = -951.061329487008
+106700  ekin = 143.082335925393 |  erot = 144.508800400515 | edyn = 287.591136325909 | ebond = 38.129253681101 | eexcv = 0 | estk = -825.319851705591 | ehbond = -323.074674275831 | exstk = -144.219654220279 | ecoaxstk = 0 | edh = 28.9920987458621 | epot = -1225.49282777474 | etot = -937.901691448829
+106800  ekin = 141.226649385798 |  erot = 144.186652487058 | edyn = 285.413301872856 | ebond = 36.6581026188791 | eexcv = 0 | estk = -824.818975288975 | ehbond = -336.342734280651 | exstk = -132.833723669132 | ecoaxstk = 0 | edh = 29.2428402646027 | epot = -1228.09449035528 | etot = -942.68118848242
+106900  ekin = 126.199634111566 |  erot = 146.638003601332 | edyn = 272.837637712898 | ebond = 33.686104311808 | eexcv = 0 | estk = -806.439308998868 | ehbond = -324.942074898086 | exstk = -144.293159803568 | ecoaxstk = 0 | edh = 29.1935827783796 | epot = -1212.79485661033 | etot = -939.957218897436
+107000  ekin = 141.780565893352 |  erot = 128.830761509579 | edyn = 270.611327402931 | ebond = 44.3827953452671 | eexcv = 0 | estk = -814.068378971387 | ehbond = -329.124791670721 | exstk = -151.180159226348 | ecoaxstk = 0 | edh = 29.3350011072902 | epot = -1220.6555334159 | etot = -950.044206012968
+107100  ekin = 125.561007574869 |  erot = 128.137329773527 | edyn = 253.698337348396 | ebond = 40.3168126768829 | eexcv = 0 | estk = -801.599790755519 | ehbond = -342.789054315905 | exstk = -137.580367602749 | ecoaxstk = 0 | edh = 29.4271805847886 | epot = -1212.2252194125 | etot = -958.526882064106
+107200  ekin = 120.417916744658 |  erot = 121.038706495356 | edyn = 241.456623240014 | ebond = 31.3551294993605 | eexcv = 0 | estk = -815.480559649741 | ehbond = -338.299208717864 | exstk = -139.688534668887 | ecoaxstk = 0 | edh = 29.2075318693054 | epot = -1232.90564166783 | etot = -991.449018427812
+107300  ekin = 132.505050833608 |  erot = 116.68895174017 | edyn = 249.194002573778 | ebond = 36.473150531852 | eexcv = 0 | estk = -817.79242708686 | ehbond = -329.270332999379 | exstk = -156.04347102359 | ecoaxstk = 0 | edh = 29.1460253438295 | epot = -1237.48705523415 | etot = -988.293052660369
+107400  ekin = 138.440234356282 |  erot = 131.370959016397 | edyn = 269.811193372679 | ebond = 45.2614495043198 | eexcv = 0 | estk = -814.509955773801 | ehbond = -323.103577186016 | exstk = -152.592638535174 | ecoaxstk = 0 | edh = 29.494090428861 | epot = -1215.45063156181 | etot = -945.63943818913
+107500  ekin = 128.586478921566 |  erot = 134.551929024573 | edyn = 263.138407946139 | ebond = 37.3021033625761 | eexcv = 0 | estk = -812.298816651924 | ehbond = -318.136842840327 | exstk = -138.163861687121 | ecoaxstk = 0 | edh = 29.2174591381114 | epot = -1202.07995867868 | etot = -938.941550732545
+107600  ekin = 137.195076960147 |  erot = 146.318980228308 | edyn = 283.514057188455 | ebond = 48.3212212191415 | eexcv = 0 | estk = -802.822955733318 | ehbond = -322.348197043511 | exstk = -146.329443055212 | ecoaxstk = 0 | edh = 29.2798954761637 | epot = -1193.89947913674 | etot = -910.385421948281
+107700  ekin = 143.615352567061 |  erot = 138.402758758835 | edyn = 282.018111325896 | ebond = 42.8214209257257 | eexcv = 0 | estk = -816.78522621232 | ehbond = -342.110735024091 | exstk = -144.550196697854 | ecoaxstk = 0 | edh = 29.3244409530474 | epot = -1231.30029605549 | etot = -949.282184729595
+107800  ekin = 133.424145292253 |  erot = 142.106260473898 | edyn = 275.530405766151 | ebond = 37.2856868518336 | eexcv = 0 | estk = -800.901983582782 | ehbond = -346.311489397201 | exstk = -141.544058101773 | ecoaxstk = 0 | edh = 29.4472936232759 | epot = -1222.02455060665 | etot = -946.494144840495
+107900  ekin = 130.999971232626 |  erot = 131.747810941248 | edyn = 262.747782173874 | ebond = 44.0752642106523 | eexcv = 0.00343054039428784 | estk = -806.798922164443 | ehbond = -324.25074964081 | exstk = -148.978331866032 | ecoaxstk = 0 | edh = 28.9664086253138 | epot = -1206.98290029493 | etot = -944.235118121051
+108000  ekin = 136.35426383672 |  erot = 133.532237045765 | edyn = 269.886500882484 | ebond = 48.119242159153 | eexcv = 0 | estk = -817.363276761964 | ehbond = -332.348009058757 | exstk = -146.481550604742 | ecoaxstk = 0 | edh = 29.0396150590841 | epot = -1219.03397920723 | etot = -949.147478324742
+108100  ekin = 123.371720252517 |  erot = 120.449808118601 | edyn = 243.821528371118 | ebond = 43.1431000779467 | eexcv = 0 | estk = -815.797918015445 | ehbond = -322.079274671157 | exstk = -142.967828190384 | ecoaxstk = 0 | edh = 29.3921833967037 | epot = -1208.30973740234 | etot = -964.488209031218
+108200  ekin = 131.626027554109 |  erot = 141.419068433099 | edyn = 273.045095987208 | ebond = 44.089323107677 | eexcv = 0 | estk = -820.842912721961 | ehbond = -326.506172438446 | exstk = -146.960681703336 | ecoaxstk = 0 | edh = 29.4507670198739 | epot = -1220.76967673619 | etot = -947.724580748984
+108300  ekin = 124.579243228158 |  erot = 145.619759829516 | edyn = 270.199003057674 | ebond = 41.5671222770894 | eexcv = 0 | estk = -815.09617495816 | ehbond = -335.03516895481 | exstk = -137.178623775963 | ecoaxstk = 0 | edh = 29.3468640522022 | epot = -1216.39598135964 | etot = -946.196978301968
+108400  ekin = 124.506449633491 |  erot = 124.906102514652 | edyn = 249.412552148144 | ebond = 44.6880880816389 | eexcv = 0 | estk = -824.319746870429 | ehbond = -321.705453129651 | exstk = -140.092020155203 | ecoaxstk = 0 | edh = 29.2125086711441 | epot = -1212.2166234025 | etot = -962.804071254357
+108500  ekin = 120.52291225965 |  erot = 145.842393399397 | edyn = 266.365305659047 | ebond = 41.9973373129964 | eexcv = 0 | estk = -817.678879978509 | ehbond = -333.88998756022 | exstk = -132.423340535798 | ecoaxstk = 0 | edh = 28.9970340083068 | epot = -1212.99783675322 | etot = -946.632531094176
+108600  ekin = 142.152912793112 |  erot = 131.401126498196 | edyn = 273.554039291309 | ebond = 38.2014899571797 | eexcv = 0 | estk = -821.936458349405 | ehbond = -323.408172002143 | exstk = -138.346056383096 | ecoaxstk = 0 | edh = 29.2050613004379 | epot = -1216.28413547703 | etot = -942.730096185718
+108700  ekin = 131.326364675356 |  erot = 123.87006908961 | edyn = 255.196433764966 | ebond = 40.6623877005008 | eexcv = 0 | estk = -828.044403671247 | ehbond = -315.221611675012 | exstk = -140.59700085046 | ecoaxstk = 0 | edh = 29.5772042203248 | epot = -1213.62342427589 | etot = -958.426990510928
+108800  ekin = 133.233521406995 |  erot = 123.512352346252 | edyn = 256.745873753247 | ebond = 46.2864988157911 | eexcv = 0 | estk = -824.739883175954 | ehbond = -336.578545453443 | exstk = -135.518849605777 | ecoaxstk = 0 | edh = 29.6814198385446 | epot = -1220.86935958084 | etot = -964.123485827592
+108900  ekin = 127.961272573644 |  erot = 140.506760847838 | edyn = 268.468033421482 | ebond = 44.3087493373455 | eexcv = 0 | estk = -815.505889414319 | ehbond = -339.60103252476 | exstk = -141.879145474397 | ecoaxstk = 0 | edh = 29.1001050524459 | epot = -1223.57721302368 | etot = -955.109179602202
+109000  ekin = 118.943506164062 |  erot = 134.750596745175 | edyn = 253.694102909237 | ebond = 33.6822089526299 | eexcv = 0 | estk = -808.222042982942 | ehbond = -321.376380960709 | exstk = -138.849360249436 | ecoaxstk = 0 | edh = 29.0227834286007 | epot = -1205.74279181186 | etot = -952.04868890262
+109100  ekin = 142.808002107757 |  erot = 130.444336273422 | edyn = 273.25233838118 | ebond = 38.7767049993857 | eexcv = 0 | estk = -833.376736363276 | ehbond = -334.201318065773 | exstk = -142.863456512761 | ecoaxstk = 0 | edh = 28.5940387477828 | epot = -1243.07076719464 | etot = -969.818428813461
+109200  ekin = 127.970868856696 |  erot = 129.449454420015 | edyn = 257.420323276711 | ebond = 51.7344323268633 | eexcv = 0 | estk = -804.089443441597 | ehbond = -328.942128548141 | exstk = -149.265820509058 | ecoaxstk = 0 | edh = 28.1877187437733 | epot = -1202.37524142816 | etot = -944.954918151448
+109300  ekin = 130.97200928297 |  erot = 132.156277667995 | edyn = 263.128286950965 | ebond = 31.8305313096628 | eexcv = 0 | estk = -806.079277361797 | ehbond = -329.606045925461 | exstk = -148.868762193392 | ecoaxstk = 0 | edh = 28.8123099428495 | epot = -1223.91124422814 | etot = -960.782957277171
+109400  ekin = 130.441204619841 |  erot = 148.426751281577 | edyn = 278.867955901418 | ebond = 41.0739661399922 | eexcv = 0 | estk = -805.709991386436 | ehbond = -346.069166826245 | exstk = -143.619308500462 | ecoaxstk = 0 | edh = 28.7044151289264 | epot = -1225.62008544422 | etot = -946.752129542806
+109500  ekin = 133.918074463424 |  erot = 142.652418911363 | edyn = 276.570493374787 | ebond = 46.9798477197545 | eexcv = 0 | estk = -818.311235036071 | ehbond = -336.536192546086 | exstk = -150.845403442039 | ecoaxstk = 0 | edh = 28.7038939904844 | epot = -1230.00908931396 | etot = -953.43859593917
+109600  ekin = 135.781101550603 |  erot = 122.526820001272 | edyn = 258.307921551875 | ebond = 48.4616427306548 | eexcv = 0 | estk = -797.117350624047 | ehbond = -353.065430566391 | exstk = -153.063639463125 | ecoaxstk = 0 | edh = 28.6167840899 | epot = -1226.16799383301 | etot = -967.860072281132
+109700  ekin = 128.532565811621 |  erot = 135.755002951909 | edyn = 264.28756876353 | ebond = 36.457142029815 | eexcv = 0 | estk = -789.758663039646 | ehbond = -337.051934526108 | exstk = -147.103354838449 | ecoaxstk = 0 | edh = 28.9680522746348 | epot = -1208.48875809975 | etot = -944.201189336222
+109800  ekin = 142.90503569709 |  erot = 137.7213859233 | edyn = 280.62642162039 | ebond = 41.6921825529133 | eexcv = 0 | estk = -813.080797289036 | ehbond = -333.613670357819 | exstk = -143.503883918661 | ecoaxstk = 0 | edh = 29.2803346710489 | epot = -1219.22583434155 | etot = -938.599412721163
+109900  ekin = 141.591066902954 |  erot = 132.509625857644 | edyn = 274.100692760598 | ebond = 41.1015371822698 | eexcv = 0 | estk = -803.30564699247 | ehbond = -337.745444620392 | exstk = -149.269310902009 | ecoaxstk = 0 | edh = 29.2134064715673 | epot = -1220.00545886103 | etot = -945.904766100437
+110000  ekin = 135.69044141061 |  erot = 127.8942052464 | edyn = 263.58464665701 | ebond = 43.8370848460256 | eexcv = 0 | estk = -796.172239810375 | ehbond = -341.97563220308 | exstk = -146.856143065349 | ecoaxstk = 0 | edh = 29.2062571331126 | epot = -1211.96067309967 | etot = -948.376026442656
+110100  ekin = 145.105004709288 |  erot = 124.306943394039 | edyn = 269.411948103328 | ebond = 39.0418440075112 | eexcv = 0 | estk = -794.202009856022 | ehbond = -340.672747461015 | exstk = -154.687809618067 | ecoaxstk = 0 | edh = 29.2272253035244 | epot = -1221.29349762407 | etot = -951.88154952074
+110200  ekin = 120.508228172024 |  erot = 121.633714014638 | edyn = 242.141942186662 | ebond = 40.5377622120112 | eexcv = 0 | estk = -820.717336976139 | ehbond = -341.414112678115 | exstk = -141.472751795327 | ecoaxstk = 0 | edh = 29.4838581256538 | epot = -1233.58258111192 | etot = -991.440638925253
+110300  ekin = 120.826082163655 |  erot = 115.141769935852 | edyn = 235.967852099507 | ebond = 42.7412477903852 | eexcv = 0 | estk = -809.285683843724 | ehbond = -337.787835539212 | exstk = -150.430089536267 | ecoaxstk = 0 | edh = 28.6292797457544 | epot = -1226.13308138306 | etot = -990.165229283556
+110400  ekin = 125.781153008624 |  erot = 125.029712172043 | edyn = 250.810865180667 | ebond = 35.7770169411781 | eexcv = 0 | estk = -823.08605047033 | ehbond = -344.009348174485 | exstk = -144.149243610654 | ecoaxstk = 0 | edh = 29.0727597234505 | epot = -1246.39486559084 | etot = -995.584000410173
+110500  ekin = 112.077512438071 |  erot = 132.959127483263 | edyn = 245.036639921334 | ebond = 41.1619966447795 | eexcv = 0 | estk = -796.813569339486 | ehbond = -348.3057776159 | exstk = -152.706979376294 | ecoaxstk = 0 | edh = 28.9177351223284 | epot = -1227.74659456457 | etot = -982.709954643237
+110600  ekin = 132.511165833462 |  erot = 133.957575236262 | edyn = 266.468741069724 | ebond = 43.4680555733055 | eexcv = 0 | estk = -811.139604854753 | ehbond = -354.870239911216 | exstk = -145.299387844917 | ecoaxstk = 0 | edh = 28.3472565433354 | epot = -1239.49392049424 | etot = -973.02517942452
+110700  ekin = 133.506460084814 |  erot = 133.651991295176 | edyn = 267.158451379991 | ebond = 43.9918118632043 | eexcv = 0 | estk = -803.145156723332 | ehbond = -303.249353607823 | exstk = -146.944645915428 | ecoaxstk = 0 | edh = 28.5722069029139 | epot = -1180.77513748046 | etot = -913.616686100474
+110800  ekin = 147.398976027493 |  erot = 143.178577340419 | edyn = 290.577553367912 | ebond = 42.0950893981618 | eexcv = 0 | estk = -810.642003225252 | ehbond = -335.945293076197 | exstk = -146.597046543893 | ecoaxstk = 0 | edh = 28.7038803308689 | epot = -1222.38537311631 | etot = -931.807819748398
+110900  ekin = 136.21368324622 |  erot = 118.302793370304 | edyn = 254.516476616524 | ebond = 42.5343277842788 | eexcv = 0 | estk = -819.348450221808 | ehbond = -328.759677564709 | exstk = -144.240727240975 | ecoaxstk = 0 | edh = 29.0103484760795 | epot = -1220.80417876713 | etot = -966.28770215061
+111000  ekin = 134.864053439404 |  erot = 126.475135668084 | edyn = 261.339189107488 | ebond = 44.3829099603031 | eexcv = 0 | estk = -806.594156067508 | ehbond = -320.465587991837 | exstk = -153.373352511452 | ecoaxstk = 0 | edh = 28.7038199320305 | epot = -1207.34636667846 | etot = -946.007177570975
+111100  ekin = 127.529271719964 |  erot = 122.36859985132 | edyn = 249.897871571284 | ebond = 45.1274017552169 | eexcv = 0 | estk = -815.040205082921 | ehbond = -331.986933951178 | exstk = -141.736910469495 | ecoaxstk = 0 | edh = 28.4896562999833 | epot = -1215.14699144839 | etot = -965.249119877111
+111200  ekin = 137.218401304465 |  erot = 133.794332105326 | edyn = 271.012733409791 | ebond = 39.0168751017688 | eexcv = 0 | estk = -817.552213881592 | ehbond = -325.022852729726 | exstk = -155.428065711821 | ecoaxstk = 0 | edh = 29.2402841285552 | epot = -1229.74597309281 | etot = -958.733239683023
+111300  ekin = 122.587448547583 |  erot = 127.104405950992 | edyn = 249.691854498575 | ebond = 37.9513338642371 | eexcv = 0 | estk = -827.920822121277 | ehbond = -329.365206527634 | exstk = -146.993645056139 | ecoaxstk = 0 | edh = 29.5228108902082 | epot = -1236.80552895061 | etot = -987.11367445203
+111400  ekin = 135.882864647852 |  erot = 113.341327368982 | edyn = 249.224192016833 | ebond = 39.8856766585187 | eexcv = 0 | estk = -822.03808539893 | ehbond = -306.363556022037 | exstk = -139.304188671391 | ecoaxstk = 0 | edh = 29.3904823251702 | epot = -1198.42967110867 | etot = -949.205479091837
+111500  ekin = 141.381602336646 |  erot = 126.651162394264 | edyn = 268.03276473091 | ebond = 37.4429325751381 | eexcv = 0 | estk = -820.087406808062 | ehbond = -333.537968385322 | exstk = -135.876282388365 | ecoaxstk = 0 | edh = 29.7677502373804 | epot = -1222.29097476923 | etot = -954.258210038319
+111600  ekin = 132.996913116463 |  erot = 134.816071860715 | edyn = 267.812984977178 | ebond = 52.8464782392143 | eexcv = 0 | estk = -809.108239415856 | ehbond = -341.689922747726 | exstk = -139.665964030006 | ecoaxstk = 0 | edh = 29.6020331441923 | epot = -1208.01561481018 | etot = -940.202629833003
+111700  ekin = 137.877002604098 |  erot = 138.556362961582 | edyn = 276.43336556568 | ebond = 38.5313672446856 | eexcv = 0 | estk = -814.330623286969 | ehbond = -325.294015979135 | exstk = -140.21464528161 | ecoaxstk = 0 | edh = 29.8502247118408 | epot = -1211.45769259119 | etot = -935.024327025508
+111800  ekin = 120.211098219249 |  erot = 128.698509769396 | edyn = 248.909607988645 | ebond = 49.8419351939701 | eexcv = 0 | estk = -811.952475750062 | ehbond = -332.579628080402 | exstk = -134.214440124214 | ecoaxstk = 0 | edh = 29.9637386438937 | epot = -1198.94087011681 | etot = -950.031262128169
+111900  ekin = 126.920986159651 |  erot = 136.98066312948 | edyn = 263.90164928913 | ebond = 36.4627629873556 | eexcv = 0 | estk = -821.44335929569 | ehbond = -345.827751643163 | exstk = -138.092301826673 | ecoaxstk = 0 | edh = 29.352393394426 | epot = -1239.54825638374 | etot = -975.646607094614
+112000  ekin = 137.037736256839 |  erot = 137.262408495296 | edyn = 274.300144752134 | ebond = 36.6877453147953 | eexcv = 0 | estk = -816.047832105344 | ehbond = -353.114177398084 | exstk = -139.607569453059 | ecoaxstk = 0 | edh = 29.178704703045 | epot = -1242.90312893865 | etot = -968.602984186512
+112100  ekin = 117.987228429179 |  erot = 125.401409252118 | edyn = 243.388637681298 | ebond = 34.6546188663632 | eexcv = 0 | estk = -809.965179983459 | ehbond = -333.888560176841 | exstk = -136.089305053616 | ecoaxstk = 0 | edh = 29.2244503360911 | epot = -1216.06397601146 | etot = -972.675338330165
+112200  ekin = 128.963965230302 |  erot = 146.638646817747 | edyn = 275.602612048049 | ebond = 42.4219151919463 | eexcv = 0 | estk = -837.391200686201 | ehbond = -342.87511300433 | exstk = -138.908526384736 | ecoaxstk = 0 | edh = 29.424517130427 | epot = -1247.32840775289 | etot = -971.725795704844
+112300  ekin = 146.14895732163 |  erot = 120.713176335524 | edyn = 266.862133657155 | ebond = 36.8173794712889 | eexcv = 0 | estk = -832.994218486649 | ehbond = -336.432119009818 | exstk = -135.724866919538 | ecoaxstk = 0 | edh = 28.9792058303667 | epot = -1239.35461911435 | etot = -972.492485457195
+112400  ekin = 130.906542477051 |  erot = 131.904746962931 | edyn = 262.811289439982 | ebond = 39.8965212362911 | eexcv = 0.0286235139956952 | estk = -803.888545036488 | ehbond = -338.348563781476 | exstk = -150.692760672475 | ecoaxstk = 0 | edh = 28.8911964272073 | epot = -1224.11352831294 | etot = -961.302238872961
+112500  ekin = 143.760096886607 |  erot = 118.467146351485 | edyn = 262.227243238092 | ebond = 30.1934955565638 | eexcv = 0 | estk = -844.080269895884 | ehbond = -322.870806265212 | exstk = -134.54022805435 | ecoaxstk = 0 | edh = 29.2522385414916 | epot = -1242.04557011739 | etot = -979.818326879299
+112600  ekin = 131.971837020892 |  erot = 132.289402801905 | edyn = 264.261239822797 | ebond = 37.4645198334651 | eexcv = 0 | estk = -826.719552806451 | ehbond = -342.282434324869 | exstk = -134.939510067822 | ecoaxstk = 0 | edh = 29.3579883284622 | epot = -1237.11898903721 | etot = -972.857749214417
+112700  ekin = 135.476631535971 |  erot = 131.238086162869 | edyn = 266.714717698841 | ebond = 38.9110297581682 | eexcv = 0 | estk = -831.028841987784 | ehbond = -345.861002735817 | exstk = -134.474781721881 | ecoaxstk = 0 | edh = 29.5121622049849 | epot = -1242.94143448233 | etot = -976.226716783489
+112800  ekin = 118.961583979889 |  erot = 143.334468184005 | edyn = 262.296052163894 | ebond = 44.8101427144592 | eexcv = 0 | estk = -822.637589408529 | ehbond = -315.516323238034 | exstk = -136.067214316315 | ecoaxstk = 0 | edh = 29.8856203674254 | epot = -1199.52536388099 | etot = -937.2293117171
+112900  ekin = 140.57332203443 |  erot = 130.416488650021 | edyn = 270.989810684452 | ebond = 39.3711336925254 | eexcv = 0 | estk = -821.956504544598 | ehbond = -324.485882048307 | exstk = -141.486919736559 | ecoaxstk = 0 | edh = 30.0440739526222 | epot = -1218.51409868432 | etot = -947.524287999865
+113000  ekin = 131.732704356209 |  erot = 138.193095981631 | edyn = 269.925800337839 | ebond = 42.0767949333614 | eexcv = 0 | estk = -822.204220756162 | ehbond = -322.508426935075 | exstk = -133.480490288429 | ecoaxstk = 0 | edh = 30.2891402950257 | epot = -1205.82720275128 | etot = -935.901402413439
+113100  ekin = 118.082721375477 |  erot = 145.185361400121 | edyn = 263.268082775598 | ebond = 32.5516802526704 | eexcv = 0 | estk = -801.25957326387 | ehbond = -317.475298860029 | exstk = -146.050391260426 | ecoaxstk = 0 | edh = 30.6196958654767 | epot = -1201.61388726618 | etot = -938.34580449058
+113200  ekin = 141.476125171071 |  erot = 117.273739493524 | edyn = 258.749864664595 | ebond = 43.3984397759445 | eexcv = 0 | estk = -833.392612351803 | ehbond = -317.846675450407 | exstk = -142.58942705791 | ecoaxstk = 0 | edh = 30.4535425544748 | epot = -1219.9767325297 | etot = -961.226867865106
+113300  ekin = 126.872378927258 |  erot = 143.119252012004 | edyn = 269.991630939262 | ebond = 46.5330684834362 | eexcv = 0 | estk = -827.054869580705 | ehbond = -313.412400737843 | exstk = -128.715425595795 | ecoaxstk = 0 | edh = 30.18509649501 | epot = -1192.4645309359 | etot = -922.472899996634
+113400  ekin = 158.182419147175 |  erot = 130.933881442237 | edyn = 289.116300589413 | ebond = 43.1082877849751 | eexcv = 0 | estk = -830.76546858445 | ehbond = -326.504150011879 | exstk = -132.299041012394 | ecoaxstk = 0 | edh = 29.9699358653348 | epot = -1216.49043595841 | etot = -927.374135369001
+113500  ekin = 150.509300285259 |  erot = 134.827850856118 | edyn = 285.337151141377 | ebond = 36.1822006046572 | eexcv = 0 | estk = -814.451777358726 | ehbond = -326.261760121803 | exstk = -143.805616327765 | ecoaxstk = 0 | edh = 29.958026735494 | epot = -1218.37892646814 | etot = -933.041775326766
+113600  ekin = 138.264266402581 |  erot = 144.006165762052 | edyn = 282.270432164633 | ebond = 42.0590188806081 | eexcv = 0 | estk = -816.315046713314 | ehbond = -328.986294928559 | exstk = -137.030828322079 | ecoaxstk = 0 | edh = 29.5418455918458 | epot = -1210.7313054915 | etot = -928.460873326865
+113700  ekin = 134.294935884759 |  erot = 146.587035240126 | edyn = 280.881971124885 | ebond = 41.3770579447503 | eexcv = 0 | estk = -840.16834503445 | ehbond = -324.610143325369 | exstk = -140.687302666363 | ecoaxstk = 0 | edh = 29.28563713928 | epot = -1234.80309594215 | etot = -953.921124817267
+113800  ekin = 156.76032184719 |  erot = 133.35600970771 | edyn = 290.1163315549 | ebond = 44.2335832765811 | eexcv = 0 | estk = -815.90944807146 | ehbond = -339.60517481913 | exstk = -143.915065835803 | ecoaxstk = 0 | edh = 29.1039423906052 | epot = -1226.09216305921 | etot = -935.975831504306
+113900  ekin = 133.641970888702 |  erot = 128.347797797752 | edyn = 261.989768686454 | ebond = 44.1784451301895 | eexcv = 0 | estk = -813.249737492249 | ehbond = -322.750798866168 | exstk = -146.482738931459 | ecoaxstk = 0 | edh = 28.8634672190473 | epot = -1209.44136294064 | etot = -947.451594254186
+114000  ekin = 133.727240262861 |  erot = 124.073441292876 | edyn = 257.800681555737 | ebond = 35.3156220514206 | eexcv = 0 | estk = -832.302045684708 | ehbond = -322.644616466947 | exstk = -141.635416829312 | ecoaxstk = 0 | edh = 28.9819243754358 | epot = -1232.28453255411 | etot = -974.483850998374
+114100  ekin = 125.410025160699 |  erot = 138.732417416478 | edyn = 264.142442577178 | ebond = 39.7104336519312 | eexcv = 0 | estk = -833.476874129093 | ehbond = -340.018868597503 | exstk = -147.917228778032 | ecoaxstk = 0 | edh = 28.5709150604345 | epot = -1253.13162279226 | etot = -988.989180215084
+114200  ekin = 125.102537030187 |  erot = 134.261928482904 | edyn = 259.364465513092 | ebond = 51.5020805565393 | eexcv = 0 | estk = -820.66640084254 | ehbond = -342.511073160199 | exstk = -154.788557868347 | ecoaxstk = 0 | edh = 28.5206412223811 | epot = -1237.94331009216 | etot = -978.578844579073
+114300  ekin = 124.672902056318 |  erot = 139.118992324685 | edyn = 263.791894381003 | ebond = 38.840210447793 | eexcv = 0 | estk = -829.331541378902 | ehbond = -343.64268910695 | exstk = -151.17783959829 | ecoaxstk = 0 | edh = 28.2999221842699 | epot = -1257.01193745208 | etot = -993.220043071076
+114400  ekin = 123.716378301445 |  erot = 131.617277661119 | edyn = 255.333655962564 | ebond = 39.8874675824858 | eexcv = 0 | estk = -835.896804779748 | ehbond = -346.709272223868 | exstk = -146.839322695281 | ecoaxstk = 0 | edh = 28.4404882559481 | epot = -1261.11744386046 | etot = -1005.7837878979
+114500  ekin = 118.681676216923 |  erot = 145.803894382206 | edyn = 264.485570599129 | ebond = 37.3101634786303 | eexcv = 0 | estk = -805.640104200811 | ehbond = -338.607008616972 | exstk = -156.221325579824 | ecoaxstk = 0 | edh = 28.2550330313425 | epot = -1234.90324188763 | etot = -970.417671288505
+114600  ekin = 131.841364786919 |  erot = 130.657672941596 | edyn = 262.499037728516 | ebond = 38.9238150554807 | eexcv = 0 | estk = -822.734829910554 | ehbond = -331.957532499693 | exstk = -147.940733691425 | ecoaxstk = 0 | edh = 28.326771217404 | epot = -1235.38250982879 | etot = -972.883472100272
+114700  ekin = 136.31138731633 |  erot = 126.749812851122 | edyn = 263.061200167451 | ebond = 48.481555283498 | eexcv = 0 | estk = -821.543173677872 | ehbond = -329.340616320156 | exstk = -149.261255357534 | ecoaxstk = 0 | edh = 28.5224245315404 | epot = -1223.14106554052 | etot = -960.079865373073
+114800  ekin = 136.065504937318 |  erot = 132.360515080885 | edyn = 268.426020018203 | ebond = 45.1992614131136 | eexcv = 0 | estk = -817.899827118237 | ehbond = -337.112625104487 | exstk = -152.211408651761 | ecoaxstk = 0 | edh = 27.8700747761889 | epot = -1234.15452468518 | etot = -965.72850466698
+114900  ekin = 121.624464369906 |  erot = 128.962134158985 | edyn = 250.58659852889 | ebond = 39.2407460844947 | eexcv = 0 | estk = -821.091614373791 | ehbond = -333.892475997856 | exstk = -151.943995873278 | ecoaxstk = 0 | edh = 27.7606104475523 | epot = -1239.92672971288 | etot = -989.340131183987
+115000  ekin = 138.216936188682 |  erot = 135.344310518381 | edyn = 273.561246707064 | ebond = 46.1446073465318 | eexcv = 0 | estk = -815.407429324343 | ehbond = -355.066733887336 | exstk = -148.041384578518 | ecoaxstk = 0 | edh = 28.3379397153189 | epot = -1244.03300072835 | etot = -970.471754021282
+115100  ekin = 126.438088793587 |  erot = 122.799720296162 | edyn = 249.237809089749 | ebond = 37.4168862552992 | eexcv = 0 | estk = -810.989807661206 | ehbond = -348.40004995472 | exstk = -152.594967194405 | ecoaxstk = 0 | edh = 28.2076825712537 | epot = -1246.36025598378 | etot = -997.122446894029
+115200  ekin = 114.530164595955 |  erot = 134.502577336096 | edyn = 249.032741932051 | ebond = 39.9728050763852 | eexcv = 0 | estk = -806.136295475766 | ehbond = -349.020446010215 | exstk = -151.110760755667 | ecoaxstk = 0 | edh = 28.3369745116752 | epot = -1237.95772265359 | etot = -988.924980721537
+115300  ekin = 133.972306668761 |  erot = 131.954580177476 | edyn = 265.926886846237 | ebond = 46.8908968900176 | eexcv = 0 | estk = -829.876965742016 | ehbond = -319.555716767148 | exstk = -151.279768655099 | ecoaxstk = 0 | edh = 28.7915896975961 | epot = -1225.02996457665 | etot = -959.103077730413
+115400  ekin = 141.18375877222 |  erot = 127.182976467953 | edyn = 268.366735240173 | ebond = 38.7420924828244 | eexcv = 0 | estk = -823.276854343557 | ehbond = -353.37646545638 | exstk = -141.70146793714 | ecoaxstk = 0 | edh = 28.7306031260585 | epot = -1250.88209212819 | etot = -982.515356888021
+115500  ekin = 131.185096848657 |  erot = 146.502367274119 | edyn = 277.687464122776 | ebond = 40.7305729398229 | eexcv = 0 | estk = -817.595626806288 | ehbond = -346.881968953073 | exstk = -137.83763079246 | ecoaxstk = 0 | edh = 28.9506156363047 | epot = -1232.63403797569 | etot = -954.946573852917
+115600  ekin = 125.36481387874 |  erot = 131.477759317936 | edyn = 256.842573196676 | ebond = 37.0639308236615 | eexcv = 0 | estk = -813.17643517925 | ehbond = -332.681034920928 | exstk = -148.109133537517 | ecoaxstk = 0 | edh = 28.5888650390618 | epot = -1228.31380777497 | etot = -971.471234578295
+115700  ekin = 153.415615777768 |  erot = 123.022930348421 | edyn = 276.438546126189 | ebond = 44.8052273693326 | eexcv = 0 | estk = -811.854086246082 | ehbond = -350.881904066968 | exstk = -143.158203264365 | ecoaxstk = 0 | edh = 28.7440691770911 | epot = -1232.34489703099 | etot = -955.906350904804
+115800  ekin = 141.318364653538 |  erot = 123.761648947554 | edyn = 265.080013601092 | ebond = 43.5712375523512 | eexcv = 0 | estk = -827.234874345793 | ehbond = -333.207171045695 | exstk = -136.763231155912 | ecoaxstk = 0 | edh = 29.0672013129387 | epot = -1224.56683768211 | etot = -959.486824081018
+115900  ekin = 133.61040381694 |  erot = 132.396793057873 | edyn = 266.007196874812 | ebond = 36.9962001371891 | eexcv = 0 | estk = -827.662999492023 | ehbond = -308.945804636796 | exstk = -151.001562215697 | ecoaxstk = 0 | edh = 29.4982191862239 | epot = -1221.1159470211 | etot = -955.108750146291
+116000  ekin = 133.831750710446 |  erot = 129.443862516713 | edyn = 263.275613227158 | ebond = 49.033867234268 | eexcv = 0 | estk = -826.123654977286 | ehbond = -333.171309682435 | exstk = -138.412213507176 | ecoaxstk = 0 | edh = 29.4282357799816 | epot = -1219.24507515265 | etot = -955.969461925489
+116100  ekin = 132.98594834102 |  erot = 125.433220049448 | edyn = 258.419168390468 | ebond = 44.3705298385518 | eexcv = 0 | estk = -825.215154253159 | ehbond = -344.157358691145 | exstk = -142.576834636357 | ecoaxstk = 0 | edh = 29.2932020082132 | epot = -1238.28561573389 | etot = -979.866447343426
+116200  ekin = 127.251701706157 |  erot = 126.737210608632 | edyn = 253.988912314789 | ebond = 39.5327034081112 | eexcv = 0 | estk = -821.746976769025 | ehbond = -334.442795120607 | exstk = -135.871688943178 | ecoaxstk = 0 | edh = 29.2036644635707 | epot = -1223.32509296113 | etot = -969.336180646338
+116300  ekin = 129.401502435215 |  erot = 152.151293756152 | edyn = 281.552796191367 | ebond = 33.9259649835958 | eexcv = 0 | estk = -805.13738365888 | ehbond = -335.089158232272 | exstk = -145.231799657561 | ecoaxstk = 0 | edh = 28.9253807868486 | epot = -1222.60699577827 | etot = -941.054199586902
+116400  ekin = 124.576946670701 |  erot = 127.664723902354 | edyn = 252.241670573055 | ebond = 44.4314713688642 | eexcv = 0 | estk = -820.73016782669 | ehbond = -325.893671686638 | exstk = -143.614755968941 | ecoaxstk = 0 | edh = 28.7328790640095 | epot = -1217.0742450494 | etot = -964.832574476341
+116500  ekin = 138.234286810867 |  erot = 134.214094844718 | edyn = 272.448381655585 | ebond = 46.2485734424393 | eexcv = 0 | estk = -824.191873736452 | ehbond = -333.707715012075 | exstk = -142.40268003482 | ecoaxstk = 0 | edh = 28.8106671399631 | epot = -1225.24302820094 | etot = -952.794646545359
+116600  ekin = 121.099311257559 |  erot = 130.828116223338 | edyn = 251.927427480897 | ebond = 46.252307144796 | eexcv = 0 | estk = -813.711313330613 | ehbond = -340.114097745481 | exstk = -143.971888855743 | ecoaxstk = 0 | edh = 28.902862346376 | epot = -1222.64213044067 | etot = -970.714702959768
+116700  ekin = 122.233846715722 |  erot = 124.093199661503 | edyn = 246.327046377225 | ebond = 48.4487257813875 | eexcv = 0 | estk = -819.75295636697 | ehbond = -325.565122491009 | exstk = -148.372887179864 | ecoaxstk = 0 | edh = 29.5318234880049 | epot = -1215.71041676845 | etot = -969.383370391226
+116800  ekin = 136.679299387671 |  erot = 131.537775075941 | edyn = 268.217074463611 | ebond = 40.0137606396153 | eexcv = 0 | estk = -816.248937155625 | ehbond = -326.565521568455 | exstk = -149.174820056206 | ecoaxstk = 0 | edh = 29.3484038703492 | epot = -1222.62711427032 | etot = -954.41003980671
+116900  ekin = 152.813567199732 |  erot = 129.915223462795 | edyn = 282.728790662527 | ebond = 37.3951616615414 | eexcv = 0 | estk = -820.028229877952 | ehbond = -345.506141908001 | exstk = -139.127412607335 | ecoaxstk = 0 | edh = 29.5465639960181 | epot = -1237.72005873573 | etot = -954.991268073201
+117000  ekin = 122.794084304442 |  erot = 133.951664348627 | edyn = 256.745748653069 | ebond = 41.1531304440667 | eexcv = 0 | estk = -802.105780469686 | ehbond = -332.476291008278 | exstk = -143.711598116859 | ecoaxstk = 0 | edh = 29.3949854071762 | epot = -1207.74555374358 | etot = -950.999805090512
+117100  ekin = 149.021019522179 |  erot = 142.879152048072 | edyn = 291.900171570251 | ebond = 52.0662503821053 | eexcv = 0 | estk = -828.54113122701 | ehbond = -321.067475649931 | exstk = -145.152645923505 | ecoaxstk = 0 | edh = 29.7395028803056 | epot = -1212.95549953804 | etot = -921.055327967784
+117200  ekin = 144.947606027076 |  erot = 139.102068766115 | edyn = 284.049674793191 | ebond = 44.2304275953331 | eexcv = 0 | estk = -808.318122610208 | ehbond = -308.427962888301 | exstk = -144.309936882928 | ecoaxstk = 0 | edh = 29.3215266447358 | epot = -1187.50406814137 | etot = -903.454393348177
+117300  ekin = 169.336889887656 |  erot = 136.035304908806 | edyn = 305.372194796462 | ebond = 38.9152979101649 | eexcv = 0 | estk = -810.995930328961 | ehbond = -341.971666052388 | exstk = -147.45373515424 | ecoaxstk = 0 | edh = 28.9683293798469 | epot = -1232.53770424558 | etot = -927.165509449115
+117400  ekin = 128.79435795194 |  erot = 143.914553533677 | edyn = 272.708911485617 | ebond = 53.999798471774 | eexcv = 0 | estk = -811.141486559964 | ehbond = -310.661246961572 | exstk = -143.907752522025 | ecoaxstk = 0 | edh = 28.8916414759542 | epot = -1182.81904609583 | etot = -910.110134610216
+117500  ekin = 158.310887839883 |  erot = 130.945810536757 | edyn = 289.256698376641 | ebond = 44.5557399485436 | eexcv = 0 | estk = -811.864987753064 | ehbond = -338.85893198339 | exstk = -146.173469223636 | ecoaxstk = 0 | edh = 28.8477206530476 | epot = -1223.4939283585 | etot = -934.237229981858
+117600  ekin = 139.290933877637 |  erot = 136.517081737777 | edyn = 275.808015615414 | ebond = 35.6521171116578 | eexcv = 0 | estk = -811.797000126946 | ehbond = -350.109255056525 | exstk = -134.750336866583 | ecoaxstk = 0 | edh = 29.0241883727872 | epot = -1231.98028656561 | etot = -956.172270950194
+117700  ekin = 137.979380214465 |  erot = 127.455415749387 | edyn = 265.434795963852 | ebond = 43.9979511071082 | eexcv = 0 | estk = -816.712852026328 | ehbond = -329.841244870806 | exstk = -145.574394275333 | ecoaxstk = 0 | edh = 28.3942076944207 | epot = -1219.73633237094 | etot = -954.301536407085
+117800  ekin = 127.338676198563 |  erot = 150.87299058377 | edyn = 278.211666782333 | ebond = 41.6299179450661 | eexcv = 0 | estk = -819.880416464007 | ehbond = -319.639258261476 | exstk = -146.651789665647 | ecoaxstk = 0 | edh = 28.6099596289469 | epot = -1215.93158681712 | etot = -937.719920034783
+117900  ekin = 137.786756440262 |  erot = 138.97535204032 | edyn = 276.762108480582 | ebond = 43.9070800389371 | eexcv = 0 | estk = -820.601103129182 | ehbond = -337.372412791921 | exstk = -140.736036136542 | ecoaxstk = 0 | edh = 29.0135947402193 | epot = -1225.78887727849 | etot = -949.026768797907
+118000  ekin = 123.683089662667 |  erot = 133.12639587448 | edyn = 256.809485537146 | ebond = 38.655676545413 | eexcv = 0 | estk = -808.84453960849 | ehbond = -334.122119813331 | exstk = -146.242108639595 | ecoaxstk = 0 | edh = 29.4037154300948 | epot = -1221.14937608591 | etot = -964.339890548762
+118100  ekin = 137.127624274134 |  erot = 128.867236683976 | edyn = 265.99486095811 | ebond = 46.6085009427023 | eexcv = 0 | estk = -820.006731683283 | ehbond = -336.078571546118 | exstk = -145.670058575598 | ecoaxstk = 0 | edh = 29.7627698971168 | epot = -1225.38409096518 | etot = -959.389230007071
+118200  ekin = 132.520572749525 |  erot = 132.321943465639 | edyn = 264.842516215163 | ebond = 49.6510213772992 | eexcv = 0 | estk = -820.323628644381 | ehbond = -336.046186825549 | exstk = -144.411561673546 | ecoaxstk = 0 | edh = 30.2311305051217 | epot = -1220.89922526106 | etot = -956.056709045893
+118300  ekin = 137.728815749507 |  erot = 126.186244485874 | edyn = 263.915060235381 | ebond = 46.1265924801272 | eexcv = 0 | estk = -822.711511482094 | ehbond = -337.653847880002 | exstk = -136.428201011008 | ecoaxstk = 0 | edh = 30.3743075309207 | epot = -1220.29266036206 | etot = -956.377600126675
+118400  ekin = 141.014483191318 |  erot = 140.163304999026 | edyn = 281.177788190343 | ebond = 38.3382688272519 | eexcv = 0 | estk = -808.115678088612 | ehbond = -325.248182168961 | exstk = -141.211225965793 | ecoaxstk = 0 | edh = 29.8081714787127 | epot = -1206.4286459174 | etot = -925.250857727059
+118500  ekin = 157.760420385435 |  erot = 138.100105557441 | edyn = 295.860525942876 | ebond = 41.143906344361 | eexcv = 0 | estk = -824.635030612947 | ehbond = -343.547269784217 | exstk = -146.695213336681 | ecoaxstk = 0 | edh = 29.8052928341039 | epot = -1243.92831455538 | etot = -948.067788612504
+118600  ekin = 140.605145693324 |  erot = 141.915817621237 | edyn = 282.52096331456 | ebond = 37.4128938853654 | eexcv = 0 | estk = -819.563399488857 | ehbond = -329.301843887898 | exstk = -148.163816332034 | ecoaxstk = 0 | edh = 30.3088723505516 | epot = -1229.30729347287 | etot = -946.786330158312
+118700  ekin = 142.050992999069 |  erot = 134.14136162693 | edyn = 276.192354625999 | ebond = 49.9294712382159 | eexcv = 0 | estk = -828.814149153177 | ehbond = -338.544707817815 | exstk = -132.702127461181 | ecoaxstk = 0 | edh = 30.5593284584865 | epot = -1219.57218473547 | etot = -943.379830109472
+118800  ekin = 137.539400434449 |  erot = 119.675698602742 | edyn = 257.215099037192 | ebond = 42.9923168925774 | eexcv = 0 | estk = -821.275974891958 | ehbond = -325.50738919039 | exstk = -137.016669659208 | ecoaxstk = 0 | edh = 29.4664821159448 | epot = -1211.34123473303 | etot = -954.126135695842
+118900  ekin = 140.426678305488 |  erot = 127.882571291643 | edyn = 268.309249597131 | ebond = 38.738408351762 | eexcv = 0 | estk = -827.484813174919 | ehbond = -330.657982876058 | exstk = -147.369192166273 | ecoaxstk = 0 | edh = 29.1904669495812 | epot = -1237.58311291591 | etot = -969.273863318776
+119000  ekin = 127.998932327632 |  erot = 128.552781282146 | edyn = 256.551713609779 | ebond = 48.6205737650602 | eexcv = 0 | estk = -834.855725114906 | ehbond = -331.918868280314 | exstk = -139.652220354006 | ecoaxstk = 0 | edh = 29.1445623007162 | epot = -1228.66167768345 | etot = -972.109964073671
+119100  ekin = 122.296547630919 |  erot = 128.46294895462 | edyn = 250.759496585539 | ebond = 44.4134853721459 | eexcv = 0 | estk = -800.072300201411 | ehbond = -350.98663204624 | exstk = -148.468249880163 | ecoaxstk = 0 | edh = 28.2209554086675 | epot = -1226.892741347 | etot = -976.133244761461
+119200  ekin = 139.536231152673 |  erot = 125.746580128677 | edyn = 265.28281128135 | ebond = 48.4814769472267 | eexcv = 0 | estk = -793.653292966188 | ehbond = -362.008945681303 | exstk = -148.044919416448 | ecoaxstk = 0 | edh = 28.271292148832 | epot = -1226.95438896788 | etot = -961.67157768653
+119300  ekin = 133.35333814101 |  erot = 127.826015394328 | edyn = 261.179353535338 | ebond = 39.2782383132573 | eexcv = 0 | estk = -799.143006141232 | ehbond = -338.796913219419 | exstk = -163.740737704694 | ecoaxstk = 0 | edh = 28.3072215134561 | epot = -1234.09519723863 | etot = -972.915843703292
+119400  ekin = 144.139816458866 |  erot = 124.527295683613 | edyn = 268.667112142479 | ebond = 51.0510147119007 | eexcv = 0 | estk = -801.772959666415 | ehbond = -335.396624831101 | exstk = -154.357431124548 | ecoaxstk = 0 | edh = 28.341832794422 | epot = -1212.13416811574 | etot = -943.467055973262
+119500  ekin = 146.47531125565 |  erot = 139.663057400997 | edyn = 286.138368656647 | ebond = 41.8746943286101 | eexcv = 0 | estk = -824.033961844108 | ehbond = -300.225293655549 | exstk = -157.653049305954 | ecoaxstk = 0 | edh = 28.6612736237772 | epot = -1211.37633685322 | etot = -925.237968196576
+119600  ekin = 143.706664284036 |  erot = 144.663042344954 | edyn = 288.36970662899 | ebond = 44.451816873735 | eexcv = 0 | estk = -794.010365182105 | ehbond = -335.148709838094 | exstk = -151.91232582951 | ecoaxstk = 0 | edh = 28.5674016211663 | epot = -1208.05218235481 | etot = -919.682475725818
+119700  ekin = 136.040619048424 |  erot = 137.877646843393 | edyn = 273.918265891817 | ebond = 42.6100921681698 | eexcv = 0 | estk = -817.484869807932 | ehbond = -340.462699100967 | exstk = -152.799101837398 | ecoaxstk = 0 | edh = 28.9313392666034 | epot = -1239.20523931152 | etot = -965.286973419708
+119800  ekin = 128.734975118552 |  erot = 135.298676054334 | edyn = 264.033651172886 | ebond = 40.9737499344623 | eexcv = 0 | estk = -808.60528519717 | ehbond = -334.309566398239 | exstk = -143.034821238757 | ecoaxstk = 0 | edh = 28.5946183792966 | epot = -1216.38130452041 | etot = -952.34765334752
+119900  ekin = 129.227781891198 |  erot = 139.851642362668 | edyn = 269.079424253865 | ebond = 41.6469766387457 | eexcv = 0 | estk = -813.685914537579 | ehbond = -341.261476992276 | exstk = -150.572795853749 | ecoaxstk = 0 | edh = 28.6415194356885 | epot = -1235.23169130917 | etot = -966.152267055305
+120000  ekin = 117.770185985247 |  erot = 148.476196854284 | edyn = 266.246382839531 | ebond = 44.834074359396 | eexcv = 0 | estk = -823.262253246005 | ehbond = -348.273722280788 | exstk = -139.049209145502 | ecoaxstk = 0 | edh = 28.7846428570258 | epot = -1236.96646745587 | etot = -970.720084616344
+120100  ekin = 140.440059794644 |  erot = 137.46584144948 | edyn = 277.905901244124 | ebond = 44.1821573973392 | eexcv = 0 | estk = -821.512624169044 | ehbond = -352.888313297182 | exstk = -151.617054079891 | ecoaxstk = 0 | edh = 29.0433990662769 | epot = -1252.7924350825 | etot = -974.886533838377
+120200  ekin = 133.802259153705 |  erot = 137.30795427449 | edyn = 271.110213428194 | ebond = 48.4780847844211 | eexcv = 0 | estk = -820.484225204999 | ehbond = -351.968789904642 | exstk = -146.710023921971 | ecoaxstk = 0 | edh = 28.9066364761403 | epot = -1241.77831777105 | etot = -970.668104342855
+120300  ekin = 139.694881229947 |  erot = 137.609017917515 | edyn = 277.303899147462 | ebond = 39.7050002322046 | eexcv = 0 | estk = -810.148942174613 | ehbond = -347.020379096554 | exstk = -139.62002131279 | ecoaxstk = 0 | edh = 28.6521395565466 | epot = -1228.43220279521 | etot = -951.128303647744
+120400  ekin = 135.417728899474 |  erot = 124.505036131117 | edyn = 259.922765030591 | ebond = 36.8759677254703 | eexcv = 0 | estk = -810.933277830825 | ehbond = -358.285493498205 | exstk = -144.659812517604 | ecoaxstk = 0 | edh = 28.4495712329446 | epot = -1248.55304488822 | etot = -988.630279857629
+120500  ekin = 137.238068032094 |  erot = 128.877493933343 | edyn = 266.115561965438 | ebond = 37.8739711806239 | eexcv = 0 | estk = -821.788583242705 | ehbond = -340.032665001632 | exstk = -134.944882849436 | ecoaxstk = 0 | edh = 28.8019449290497 | epot = -1230.0902149841 | etot = -963.974653018662
+120600  ekin = 136.796294597482 |  erot = 131.961533191046 | edyn = 268.757827788528 | ebond = 47.4967285842127 | eexcv = 0 | estk = -830.839447921156 | ehbond = -341.504652150966 | exstk = -149.298413887029 | ecoaxstk = 0 | edh = 28.9877100733064 | epot = -1245.15807530163 | etot = -976.400247513105
+120700  ekin = 125.500748441237 |  erot = 127.8354724345 | edyn = 253.336220875737 | ebond = 45.6593565688252 | eexcv = 0 | estk = -827.476420180874 | ehbond = -332.491889782051 | exstk = -141.386240766529 | ecoaxstk = 0 | edh = 28.971456059207 | epot = -1226.72373810142 | etot = -973.387517225685
+120800  ekin = 120.501444483572 |  erot = 130.109256310761 | edyn = 250.610700794334 | ebond = 38.7235927347527 | eexcv = 0 | estk = -817.487636918902 | ehbond = -336.183183341369 | exstk = -139.194429577972 | ecoaxstk = 0 | edh = 29.5163454760465 | epot = -1224.62531162744 | etot = -974.01461083311
+120900  ekin = 130.943114726097 |  erot = 134.297779862292 | edyn = 265.240894588389 | ebond = 43.8146876978967 | eexcv = 0 | estk = -824.981500772532 | ehbond = -337.553668922361 | exstk = -141.990553415793 | ecoaxstk = 0 | edh = 29.8522856636971 | epot = -1230.85874974909 | etot = -965.617855160703
+121000  ekin = 115.940250093034 |  erot = 141.42130372537 | edyn = 257.361553818404 | ebond = 42.7740506372908 | eexcv = 0 | estk = -813.09995285125 | ehbond = -335.663095195869 | exstk = -138.32252247818 | ecoaxstk = 0 | edh = 30.0548508596297 | epot = -1214.25666902838 | etot = -956.895115209974
+121100  ekin = 143.314875806401 |  erot = 139.268478225425 | edyn = 282.583354031827 | ebond = 45.4530091017192 | eexcv = 0 | estk = -809.576952249961 | ehbond = -335.154333278437 | exstk = -148.542464372271 | ecoaxstk = 0 | edh = 29.9258755917284 | epot = -1217.89486520722 | etot = -935.311511175394
+121200  ekin = 138.910655007585 |  erot = 128.201426584856 | edyn = 267.112081592441 | ebond = 42.1225922461466 | eexcv = 0 | estk = -823.848376107622 | ehbond = -317.021192025604 | exstk = -144.557397143125 | ecoaxstk = 0 | edh = 30.0410895706106 | epot = -1213.26328345959 | etot = -946.151201867153
+121300  ekin = 142.180032799297 |  erot = 157.646903123627 | edyn = 299.826935922924 | ebond = 39.6399202810495 | eexcv = 0 | estk = -822.999500617609 | ehbond = -322.396839141831 | exstk = -145.098304588815 | ecoaxstk = 0 | edh = 29.6380446504039 | epot = -1221.2166794168 | etot = -921.389743493878
+121400  ekin = 132.325200001374 |  erot = 127.018004731821 | edyn = 259.343204733195 | ebond = 45.756882839101 | eexcv = 0 | estk = -821.051629880218 | ehbond = -319.047683260083 | exstk = -144.553964929528 | ecoaxstk = 0 | edh = 29.6164701343453 | epot = -1209.27992509638 | etot = -949.936720363188
+121500  ekin = 129.363185760122 |  erot = 135.483627147646 | edyn = 264.846812907768 | ebond = 43.3016373006853 | eexcv = 0 | estk = -832.445750249432 | ehbond = -333.620211737037 | exstk = -139.568527049407 | ecoaxstk = 0 | edh = 29.0657879482761 | epot = -1233.26706378691 | etot = -968.420250879146
+121600  ekin = 129.108545838329 |  erot = 123.157797169324 | edyn = 252.266343007653 | ebond = 40.6780633310517 | eexcv = 0 | estk = -846.762674453557 | ehbond = -333.422933662876 | exstk = -148.831159810496 | ecoaxstk = 0 | edh = 28.917332517507 | epot = -1259.42137207837 | etot = -1007.15502907072
+121700  ekin = 124.926577870508 |  erot = 133.299921128725 | edyn = 258.226498999233 | ebond = 37.7002182710113 | eexcv = 0 | estk = -825.972423335509 | ehbond = -328.792946905238 | exstk = -145.14014827922 | ecoaxstk = 0 | edh = 29.051937428352 | epot = -1233.1533628206 | etot = -974.926863821371
+121800  ekin = 134.614425122338 |  erot = 143.370918351715 | edyn = 277.985343474053 | ebond = 33.1015403670384 | eexcv = 0 | estk = -836.194861025606 | ehbond = -329.628994743769 | exstk = -145.49790238202 | ecoaxstk = 0 | edh = 29.2719259350446 | epot = -1248.94829184931 | etot = -970.962948375259
+121900  ekin = 130.406290089228 |  erot = 133.573682116029 | edyn = 263.979972205257 | ebond = 44.2329637367641 | eexcv = 0 | estk = -823.72675427988 | ehbond = -324.008612000183 | exstk = -151.81754923871 | ecoaxstk = 0 | edh = 28.6379927677355 | epot = -1226.68195901427 | etot = -962.701986809017
+122000  ekin = 122.509179066591 |  erot = 120.533466456447 | edyn = 243.042645523038 | ebond = 47.2260049247718 | eexcv = 0 | estk = -811.914127799607 | ehbond = -347.209593125485 | exstk = -137.26773667342 | ecoaxstk = 0 | edh = 28.6263247820893 | epot = -1220.53912789165 | etot = -977.496482368614
+122100  ekin = 126.548418354581 |  erot = 116.647063768997 | edyn = 243.195482123578 | ebond = 37.822010318126 | eexcv = 0 | estk = -826.041096353133 | ehbond = -324.996477900908 | exstk = -142.62186086658 | ecoaxstk = 0 | edh = 28.8557819253247 | epot = -1226.98164287717 | etot = -983.786160753591
+122200  ekin = 135.315769670177 |  erot = 136.754313214961 | edyn = 272.070082885138 | ebond = 48.1865995159789 | eexcv = 0 | estk = -806.874691455955 | ehbond = -345.641395925258 | exstk = -154.628065894704 | ecoaxstk = 0 | edh = 28.718766669853 | epot = -1230.23878709009 | etot = -958.168704204948
+122300  ekin = 120.242305617585 |  erot = 143.29304102834 | edyn = 263.535346645925 | ebond = 45.3119371052623 | eexcv = 0 | estk = -845.303858426188 | ehbond = -329.708429334486 | exstk = -134.220899468585 | ecoaxstk = 0 | edh = 28.9695396820288 | epot = -1234.95171044197 | etot = -971.416363796043
+122400  ekin = 126.14203657716 |  erot = 129.970326847634 | edyn = 256.112363424793 | ebond = 44.0095528454923 | eexcv = 0 | estk = -844.249983443725 | ehbond = -319.245467605263 | exstk = -154.135793838391 | ecoaxstk = 0 | edh = 28.7521953880395 | epot = -1244.86949665385 | etot = -988.757133229055
+122500  ekin = 113.489425066603 |  erot = 147.375996506597 | edyn = 260.8654215732 | ebond = 37.2295648653241 | eexcv = 0 | estk = -845.681461586468 | ehbond = -325.717237418091 | exstk = -141.888252887211 | ecoaxstk = 0 | edh = 28.6788380099848 | epot = -1247.37854901646 | etot = -986.513127443262
+122600  ekin = 132.301597347612 |  erot = 119.257680083909 | edyn = 251.559277431521 | ebond = 30.0956200296012 | eexcv = 0 | estk = -822.525198077976 | ehbond = -357.108816973191 | exstk = -145.999454800031 | ecoaxstk = 0 | edh = 28.7429437577637 | epot = -1266.79490606383 | etot = -1015.23562863231
+122700  ekin = 126.0491039901 |  erot = 134.016304879499 | edyn = 260.065408869599 | ebond = 40.5824996561385 | eexcv = 0 | estk = -823.397745413412 | ehbond = -338.156247324574 | exstk = -146.265795370353 | ecoaxstk = 0 | edh = 28.6924901472266 | epot = -1238.54479830497 | etot = -978.479389435375
+122800  ekin = 141.363672504287 |  erot = 141.258033857936 | edyn = 282.621706362222 | ebond = 45.7660647002182 | eexcv = 0 | estk = -839.719084890035 | ehbond = -332.729962648276 | exstk = -141.587146335084 | ecoaxstk = 0 | edh = 28.5851570578009 | epot = -1239.68497211538 | etot = -957.063265753153
+122900  ekin = 123.173836743268 |  erot = 147.714022264967 | edyn = 270.887859008235 | ebond = 39.2945292215159 | eexcv = 0 | estk = -820.974647323901 | ehbond = -320.817476897602 | exstk = -147.32579441616 | ecoaxstk = 0 | edh = 28.647485492068 | epot = -1221.17590392408 | etot = -950.288044915843
+123000  ekin = 121.702908155256 |  erot = 143.377965684457 | edyn = 265.080873839712 | ebond = 40.1859467228025 | eexcv = 0 | estk = -813.763336622576 | ehbond = -332.939097884744 | exstk = -146.824716000535 | ecoaxstk = 0 | edh = 28.3271106138146 | epot = -1225.01409317124 | etot = -959.933219331525
+123100  ekin = 129.35434847825 |  erot = 131.460660806137 | edyn = 260.815009284387 | ebond = 47.9180954471916 | eexcv = 0 | estk = -812.767223054899 | ehbond = -324.615097887367 | exstk = -154.01370699318 | ecoaxstk = 0 | edh = 28.506895777445 | epot = -1214.97103671081 | etot = -954.156027426423
+123200  ekin = 137.977289088676 |  erot = 136.54183782836 | edyn = 274.519126917037 | ebond = 39.6900768807706 | eexcv = 0 | estk = -818.117062932715 | ehbond = -330.475609674351 | exstk = -143.533657402146 | ecoaxstk = 0 | edh = 28.8132114532566 | epot = -1223.62304167518 | etot = -949.103914758148
+123300  ekin = 144.568499806125 |  erot = 130.408192377124 | edyn = 274.976692183249 | ebond = 50.1035665717994 | eexcv = 0 | estk = -823.035414901232 | ehbond = -349.126227875965 | exstk = -135.546046338507 | ecoaxstk = 0 | edh = 28.6691277921627 | epot = -1228.93499475174 | etot = -953.958302568493
+123400  ekin = 135.18910038051 |  erot = 122.316249617648 | edyn = 257.505349998158 | ebond = 38.7880761503073 | eexcv = 0 | estk = -814.335952309885 | ehbond = -341.584703809005 | exstk = -143.430162371613 | ecoaxstk = 0 | edh = 28.9598480321498 | epot = -1231.60289430805 | etot = -974.097544309888
+123500  ekin = 118.747942337577 |  erot = 135.614262522007 | edyn = 254.362204859584 | ebond = 44.4970045648737 | eexcv = 0 | estk = -828.031174627979 | ehbond = -319.645409159206 | exstk = -146.028667437079 | ecoaxstk = 0 | edh = 29.3290866839537 | epot = -1219.87915997544 | etot = -965.516955115854
+123600  ekin = 126.664646469454 |  erot = 128.127311607001 | edyn = 254.791958076455 | ebond = 40.1564551719218 | eexcv = 0 | estk = -837.645666574131 | ehbond = -320.28778976184 | exstk = -134.18263264695 | ecoaxstk = 0 | edh = 29.2321651885627 | epot = -1222.72746862244 | etot = -967.935510545982
+123700  ekin = 129.393714324381 |  erot = 127.068390926112 | edyn = 256.462105250493 | ebond = 43.2010821389017 | eexcv = 0 | estk = -825.162200522528 | ehbond = -359.686542483199 | exstk = -146.747113533608 | ecoaxstk = 0 | edh = 29.3953083168999 | epot = -1258.99946608353 | etot = -1002.53736083304
+123800  ekin = 129.200118043694 |  erot = 125.636113354442 | edyn = 254.836231398135 | ebond = 45.3355893810132 | eexcv = 0 | estk = -833.982605101701 | ehbond = -334.438709424563 | exstk = -142.583696845887 | ecoaxstk = 0 | edh = 29.4055590703354 | epot = -1236.2638629208 | etot = -981.427631522667
+123900  ekin = 131.619559086511 |  erot = 128.157993555606 | edyn = 259.777552642116 | ebond = 43.8286831833759 | eexcv = 0 | estk = -840.826230464413 | ehbond = -336.437986513022 | exstk = -149.489903879927 | ecoaxstk = 0 | edh = 28.8683636633159 | epot = -1254.05707401067 | etot = -994.279521368554
+124000  ekin = 134.635625026424 |  erot = 135.397015909499 | edyn = 270.032640935922 | ebond = 49.7294854118982 | eexcv = 0 | estk = -822.916202091929 | ehbond = -336.544953898036 | exstk = -145.658918272988 | ecoaxstk = 0 | edh = 28.8565142884937 | epot = -1226.53407456256 | etot = -956.501433626638
+124100  ekin = 125.198219606462 |  erot = 140.808006802714 | edyn = 266.006226409175 | ebond = 41.2934332012935 | eexcv = 0 | estk = -830.589532278978 | ehbond = -344.271837385807 | exstk = -137.270947275015 | ecoaxstk = 0 | edh = 29.2698806928062 | epot = -1241.5690030457 | etot = -975.562776636526
+124200  ekin = 126.670467167137 |  erot = 125.634209230693 | edyn = 252.30467639783 | ebond = 46.8515172938528 | eexcv = 0 | estk = -829.81888627252 | ehbond = -350.428731304851 | exstk = -155.251383269964 | ecoaxstk = 0 | edh = 28.5448495037348 | epot = -1260.10263404975 | etot = -1007.79795765192
+124300  ekin = 128.704352133148 |  erot = 133.911942404271 | edyn = 262.616294537419 | ebond = 43.920503809104 | eexcv = 0 | estk = -837.161280992488 | ehbond = -342.875293775535 | exstk = -142.691439709598 | ecoaxstk = 0 | edh = 28.6149783754187 | epot = -1250.1925322931 | etot = -987.57623775568
+124400  ekin = 124.257404978913 |  erot = 122.16067967394 | edyn = 246.418084652853 | ebond = 43.6444869030198 | eexcv = 0 | estk = -807.481660046423 | ehbond = -338.103588461181 | exstk = -150.080658000083 | ecoaxstk = 0 | edh = 28.0419239195766 | epot = -1223.97949568509 | etot = -977.561411032237
+124500  ekin = 137.556683404261 |  erot = 122.366056208082 | edyn = 259.922739612343 | ebond = 41.4471482578665 | eexcv = 0 | estk = -831.303838932806 | ehbond = -332.891749655712 | exstk = -142.713510053871 | ecoaxstk = 0 | edh = 28.1648905890497 | epot = -1237.29705979547 | etot = -977.37432018313
+124600  ekin = 124.594694822646 |  erot = 136.887386328861 | edyn = 261.482081151507 | ebond = 44.1271512039031 | eexcv = 0 | estk = -837.558665534762 | ehbond = -334.319958472264 | exstk = -139.895610178154 | ecoaxstk = 0 | edh = 28.2051755635801 | epot = -1239.4419074177 | etot = -977.95982626619
+124700  ekin = 126.543538349615 |  erot = 144.311719765725 | edyn = 270.85525811534 | ebond = 40.0958641732536 | eexcv = 0 | estk = -826.389218112331 | ehbond = -314.37124124352 | exstk = -146.141792180096 | ecoaxstk = 0 | edh = 28.4761324816612 | epot = -1218.33025488103 | etot = -947.474996765692
+124800  ekin = 133.880443365201 |  erot = 131.38052308308 | edyn = 265.260966448281 | ebond = 38.1774592103214 | eexcv = 0 | estk = -835.384077891631 | ehbond = -335.341800191594 | exstk = -150.382931454664 | ecoaxstk = 0 | edh = 28.5653669428845 | epot = -1254.36598338468 | etot = -989.105016936402
+124900  ekin = 144.016852911909 |  erot = 124.65008135958 | edyn = 268.666934271488 | ebond = 33.3625989160164 | eexcv = 0 | estk = -834.877557677071 | ehbond = -341.822382247327 | exstk = -142.648261124644 | ecoaxstk = 0 | edh = 28.4944841534605 | epot = -1257.49111797957 | etot = -988.824183708077
+125000  ekin = 135.930124749643 |  erot = 114.524151245183 | edyn = 250.454275994827 | ebond = 48.23563583884 | eexcv = 0 | estk = -814.005182631513 | ehbond = -329.915009890252 | exstk = -135.40163846445 | ecoaxstk = 0 | edh = 29.2400243771452 | epot = -1201.84617077023 | etot = -951.391894775404
+125100  ekin = 136.959370384284 |  erot = 137.408399986474 | edyn = 274.367770370758 | ebond = 36.6142639369285 | eexcv = 0 | estk = -830.073366561784 | ehbond = -325.021443975187 | exstk = -134.601672231058 | ecoaxstk = 0 | edh = 29.126571926468 | epot = -1223.95564690463 | etot = -949.587876533876
+125200  ekin = 135.60599299692 |  erot = 130.350706479518 | edyn = 265.956699476438 | ebond = 35.6209768201408 | eexcv = 0 | estk = -800.341257272142 | ehbond = -323.657342428896 | exstk = -141.388993524783 | ecoaxstk = 0 | edh = 29.2884526756304 | epot = -1200.47816373005 | etot = -934.521464253612
+125300  ekin = 151.160880414472 |  erot = 132.658594358151 | edyn = 283.819474772623 | ebond = 40.8485020124355 | eexcv = 0 | estk = -825.074116792494 | ehbond = -322.594727232786 | exstk = -141.489587620808 | ecoaxstk = 0 | edh = 29.552884757649 | epot = -1218.757044876 | etot = -934.937570103381
+125400  ekin = 133.302606318035 |  erot = 129.974861856045 | edyn = 263.277468174079 | ebond = 51.4971745621505 | eexcv = 0 | estk = -819.010015588201 | ehbond = -322.921427308232 | exstk = -140.671478407998 | ecoaxstk = 0 | edh = 30.2753158795069 | epot = -1200.83043086277 | etot = -937.552962688694
+125500  ekin = 141.13973222238 |  erot = 134.396676683752 | edyn = 275.536408906133 | ebond = 52.620104926617 | eexcv = 0 | estk = -837.084816642064 | ehbond = -304.754724894024 | exstk = -138.665048351418 | ecoaxstk = 0 | edh = 30.1614157997633 | epot = -1197.72306916113 | etot = -922.186660254993
+125600  ekin = 146.887633303134 |  erot = 142.473740404022 | edyn = 289.361373707157 | ebond = 48.7755421331431 | eexcv = 0 | estk = -819.307573941337 | ehbond = -320.668777385823 | exstk = -139.203002887947 | ecoaxstk = 0 | edh = 29.8081234113495 | epot = -1200.59568867061 | etot = -911.234314963457
+125700  ekin = 138.709368039369 |  erot = 146.602499451754 | edyn = 285.311867491122 | ebond = 43.1465126190638 | eexcv = 0 | estk = -827.158267797789 | ehbond = -323.215644582644 | exstk = -143.398585550543 | ecoaxstk = 0 | edh = 30.2275747326787 | epot = -1220.39841057923 | etot = -935.086543088112
+125800  ekin = 139.592030826237 |  erot = 124.000774754655 | edyn = 263.592805580892 | ebond = 29.6317253180401 | eexcv = 0 | estk = -831.878735940994 | ehbond = -315.341719266019 | exstk = -128.908687411725 | ecoaxstk = 0 | edh = 30.235903609062 | epot = -1216.26151369164 | etot = -952.668708110744
+125900  ekin = 143.374717757932 |  erot = 133.447421274908 | edyn = 276.82213903284 | ebond = 30.6274701387956 | eexcv = 0 | estk = -831.308692964178 | ehbond = -313.876176902002 | exstk = -138.789221425233 | ecoaxstk = 0 | edh = 30.045074059661 | epot = -1223.30154709296 | etot = -946.479408060117
+126000  ekin = 122.337224909582 |  erot = 142.2210335679 | edyn = 264.558258477482 | ebond = 37.9307985154996 | eexcv = 0 | estk = -828.710592599129 | ehbond = -321.255211259372 | exstk = -142.129470372493 | ecoaxstk = 0 | edh = 30.2000070338612 | epot = -1223.96446868163 | etot = -959.406210204151
+126100  ekin = 129.865548488588 |  erot = 132.666933822605 | edyn = 262.532482311193 | ebond = 46.6834483635349 | eexcv = 0 | estk = -837.274605491755 | ehbond = -325.882373673051 | exstk = -128.1680052828 | ecoaxstk = 0 | edh = 30.5146337744183 | epot = -1214.12690230965 | etot = -951.594419998461
+126200  ekin = 150.96407623199 |  erot = 141.144738476721 | edyn = 292.108814708711 | ebond = 43.1396849395663 | eexcv = 0 | estk = -838.807493333927 | ehbond = -331.173088262463 | exstk = -135.753605881387 | ecoaxstk = 0 | edh = 30.5165135252733 | epot = -1232.07798901294 | etot = -939.969174304227
+126300  ekin = 123.426126884344 |  erot = 135.914324411637 | edyn = 259.340451295981 | ebond = 38.3928094750946 | eexcv = 0 | estk = -831.013288684078 | ehbond = -337.452259571334 | exstk = -133.485639063751 | ecoaxstk = 0 | edh = 30.2811857466031 | epot = -1233.27719209746 | etot = -973.936740801484
+126400  ekin = 129.897558831635 |  erot = 129.463016705256 | edyn = 259.360575536891 | ebond = 50.1309395962936 | eexcv = 0 | estk = -842.517468999333 | ehbond = -344.155418722781 | exstk = -129.681357707622 | ecoaxstk = 0 | edh = 30.7751685687574 | epot = -1235.44813726469 | etot = -976.087561727794
+126500  ekin = 134.396356965133 |  erot = 117.977522157781 | edyn = 252.373879122914 | ebond = 44.5360200102551 | eexcv = 0 | estk = -829.917674345497 | ehbond = -328.530957112614 | exstk = -132.628067485643 | ecoaxstk = 0 | edh = 30.8536743620483 | epot = -1215.68700457145 | etot = -963.313125448536
+126600  ekin = 123.366317768692 |  erot = 126.019492935298 | edyn = 249.38581070399 | ebond = 44.9898842189448 | eexcv = 0 | estk = -829.231172001242 | ehbond = -321.744969965254 | exstk = -139.121878783248 | ecoaxstk = 0 | edh = 30.8466566760264 | epot = -1214.26147985477 | etot = -964.875669150783
+126700  ekin = 145.756756918047 |  erot = 122.269669778398 | edyn = 268.026426696445 | ebond = 48.9142687736368 | eexcv = 0 | estk = -835.055300992637 | ehbond = -322.807019410332 | exstk = -138.589760589556 | ecoaxstk = 0 | edh = 30.7068414917101 | epot = -1216.83097072718 | etot = -948.804544030733
+126800  ekin = 130.451316348588 |  erot = 136.955243192853 | edyn = 267.406559541441 | ebond = 39.4714374064469 | eexcv = 0 | estk = -814.503802912026 | ehbond = -328.878483618332 | exstk = -136.25029260235 | ecoaxstk = 0 | edh = 30.5025859102728 | epot = -1209.65855581599 | etot = -942.251996274549
+126900  ekin = 129.877632951592 |  erot = 117.10521533998 | edyn = 246.982848291572 | ebond = 39.4382639326691 | eexcv = 0 | estk = -815.671713758751 | ehbond = -337.027117234633 | exstk = -133.529194601833 | ecoaxstk = 0 | edh = 30.3081943032535 | epot = -1216.48156735929 | etot = -969.498719067721
+127000  ekin = 133.262022764136 |  erot = 128.955030197864 | edyn = 262.217052962 | ebond = 41.5505458595886 | eexcv = 0 | estk = -828.360652423909 | ehbond = -340.748769485578 | exstk = -141.888143316209 | ecoaxstk = 0 | edh = 29.999707061146 | epot = -1239.44731230496 | etot = -977.230259342962
+127100  ekin = 126.197266869471 |  erot = 124.17717391782 | edyn = 250.374440787291 | ebond = 36.2366391105266 | eexcv = 0 | estk = -845.707799269455 | ehbond = -312.096233444772 | exstk = -139.680453805091 | ecoaxstk = 0 | edh = 29.8164105316523 | epot = -1231.43143687714 | etot = -981.056996089848
+127200  ekin = 127.550051426084 |  erot = 117.099382182739 | edyn = 244.649433608824 | ebond = 45.1282397974401 | eexcv = 0 | estk = -828.76173466029 | ehbond = -310.939427338628 | exstk = -152.367621428546 | ecoaxstk = 0 | edh = 29.3713103797712 | epot = -1217.56923325025 | etot = -972.919799641428
+127300  ekin = 126.283004918819 |  erot = 127.505714571725 | edyn = 253.788719490543 | ebond = 46.3515296800238 | eexcv = 0 | estk = -835.125756527076 | ehbond = -332.219715089563 | exstk = -152.857203636954 | ecoaxstk = 0 | edh = 29.1418896367037 | epot = -1244.70925593687 | etot = -990.920536446323
+127400  ekin = 131.72056105289 |  erot = 141.422171584669 | edyn = 273.142732637559 | ebond = 36.5416884175904 | eexcv = 0 | estk = -818.738849578873 | ehbond = -336.37565151561 | exstk = -142.979690609683 | ecoaxstk = 0 | edh = 28.8943193732729 | epot = -1232.6581839133 | etot = -959.515451275744
+127500  ekin = 137.200562403552 |  erot = 141.152299097816 | edyn = 278.352861501368 | ebond = 41.1649795352799 | eexcv = 0 | estk = -831.391379660089 | ehbond = -330.837102849664 | exstk = -147.018685299012 | ecoaxstk = 0 | edh = 28.9196835096352 | epot = -1239.16250476385 | etot = -960.809643262482
+127600  ekin = 133.221237090857 |  erot = 131.164891932365 | edyn = 264.386129023222 | ebond = 38.2927220384342 | eexcv = 0 | estk = -816.867930967279 | ehbond = -330.515254847968 | exstk = -147.225277026337 | ecoaxstk = 0 | edh = 28.4705327576353 | epot = -1227.84520804551 | etot = -963.459079022293
+127700  ekin = 131.254645572971 |  erot = 123.949640741717 | edyn = 255.204286314688 | ebond = 38.4633138686197 | eexcv = 0 | estk = -812.525887252818 | ehbond = -318.600923434801 | exstk = -150.618467796331 | ecoaxstk = 0 | edh = 28.1891364954808 | epot = -1215.09282811985 | etot = -959.888541805161
+127800  ekin = 137.800737260716 |  erot = 140.71107134741 | edyn = 278.511808608126 | ebond = 40.8038448247515 | eexcv = 0 | estk = -802.177980267156 | ehbond = -328.131261797482 | exstk = -152.954216494821 | ecoaxstk = 0 | edh = 28.2126917310568 | epot = -1214.24692200365 | etot = -935.735113395525
+127900  ekin = 133.459272769521 |  erot = 141.345498102117 | edyn = 274.804770871638 | ebond = 49.0667617923097 | eexcv = 0 | estk = -818.821222349428 | ehbond = -334.49697021712 | exstk = -143.870426158761 | ecoaxstk = 0 | edh = 28.5466992907116 | epot = -1219.57515764229 | etot = -944.77038677065
+128000  ekin = 146.930915140842 |  erot = 151.773638729927 | edyn = 298.704553870769 | ebond = 40.9080131992032 | eexcv = 0 | estk = -819.122341330185 | ehbond = -328.699032452816 | exstk = -141.240205707537 | ecoaxstk = 0 | edh = 28.5363984986391 | epot = -1219.6171677927 | etot = -920.912613921927
+128100  ekin = 142.992677161399 |  erot = 121.592231908253 | edyn = 264.584909069652 | ebond = 46.316718178031 | eexcv = 0 | estk = -790.090641621394 | ehbond = -346.853952721786 | exstk = -144.628443525661 | ecoaxstk = 0 | edh = 28.2193636977393 | epot = -1207.03695599307 | etot = -942.452046923419
+128200  ekin = 139.80989924568 |  erot = 153.792235808839 | edyn = 293.602135054519 | ebond = 39.4820125905404 | eexcv = 0 | estk = -823.870723749821 | ehbond = -332.207462216664 | exstk = -148.781422468372 | ecoaxstk = 0 | edh = 28.5375884086759 | epot = -1236.84000743564 | etot = -943.237872381121
+128300  ekin = 140.464015901836 |  erot = 154.418183101249 | edyn = 294.882199003086 | ebond = 42.0056000688419 | eexcv = 0 | estk = -840.478384816307 | ehbond = -335.208898138307 | exstk = -140.213783532034 | ecoaxstk = 0 | edh = 28.8577881537148 | epot = -1245.03767826409 | etot = -950.155479261005
+128400  ekin = 130.649076652823 |  erot = 129.617247987727 | edyn = 260.26632464055 | ebond = 34.6431176329517 | eexcv = 0 | estk = -815.77480463951 | ehbond = -305.835769887103 | exstk = -154.127287246214 | ecoaxstk = 0 | edh = 28.8187875804728 | epot = -1212.2759565594 | etot = -952.009631918853
+128500  ekin = 146.534697381919 |  erot = 129.664080881508 | edyn = 276.198778263427 | ebond = 51.2409215196157 | eexcv = 0 | estk = -830.998852985845 | ehbond = -335.682779548972 | exstk = -149.318461253705 | ecoaxstk = 0 | edh = 29.291719560148 | epot = -1235.46745270876 | etot = -959.268674445331
+128600  ekin = 134.059575524982 |  erot = 121.321667031878 | edyn = 255.38124255686 | ebond = 34.2771584944837 | eexcv = 0 | estk = -815.48166561988 | ehbond = -343.482225843864 | exstk = -144.307161418142 | ecoaxstk = 0 | edh = 29.3023803905629 | epot = -1239.69151399684 | etot = -984.310271439979
+128700  ekin = 131.737394655349 |  erot = 140.856577785665 | edyn = 272.593972441014 | ebond = 38.6267928556108 | eexcv = 0 | estk = -822.621733042014 | ehbond = -332.151285613178 | exstk = -149.148481865779 | ecoaxstk = 0 | edh = 28.8388056432785 | epot = -1236.45590202208 | etot = -963.861929581068
+128800  ekin = 139.979877600939 |  erot = 124.568545337428 | edyn = 264.548422938368 | ebond = 43.3310203560852 | eexcv = 0 | estk = -828.582056370251 | ehbond = -330.875153717812 | exstk = -140.946934206994 | ecoaxstk = 0 | edh = 29.1149734379654 | epot = -1227.95815050101 | etot = -963.409727562639
+128900  ekin = 139.103892565499 |  erot = 124.186431188425 | edyn = 263.290323753924 | ebond = 39.1663988833224 | eexcv = 0 | estk = -833.588675694695 | ehbond = -321.966605422013 | exstk = -148.103070292132 | ecoaxstk = 0 | edh = 28.7137362875111 | epot = -1235.77821623801 | etot = -972.487892484083
+129000  ekin = 139.12389539975 |  erot = 125.78480265294 | edyn = 264.908698052689 | ebond = 36.9485700394669 | eexcv = 0 | estk = -822.481148817995 | ehbond = -350.278674760937 | exstk = -137.158982457524 | ecoaxstk = 0 | edh = 29.5962534101794 | epot = -1243.37398258681 | etot = -978.465284534121
+129100  ekin = 125.773096652268 |  erot = 128.183073767534 | edyn = 253.956170419803 | ebond = 37.3499212077311 | eexcv = 0 | estk = -826.479389993483 | ehbond = -326.236468721705 | exstk = -142.491311305185 | ecoaxstk = 0 | edh = 29.604509443179 | epot = -1228.25273936946 | etot = -974.29656894966
+129200  ekin = 132.493531560393 |  erot = 129.166758176709 | edyn = 261.660289737101 | ebond = 39.9702954818041 | eexcv = 0 | estk = -823.569862775071 | ehbond = -337.002841896707 | exstk = -139.464826247799 | ecoaxstk = 0 | edh = 29.0220846491499 | epot = -1231.04515078862 | etot = -969.384861051521
+129300  ekin = 131.59510401119 |  erot = 129.006909829415 | edyn = 260.602013840605 | ebond = 45.9960238128051 | eexcv = 0 | estk = -830.993317805866 | ehbond = -333.961992993748 | exstk = -140.41689896516 | ecoaxstk = 0 | edh = 29.4651614100933 | epot = -1229.91102454188 | etot = -969.309010701271
+129400  ekin = 137.088974555778 |  erot = 123.456313415377 | edyn = 260.545287971155 | ebond = 36.5816698455548 | eexcv = 0 | estk = -821.958547749748 | ehbond = -339.340199416966 | exstk = -151.025457689517 | ecoaxstk = 0 | edh = 28.691999148929 | epot = -1247.05053586175 | etot = -986.505247890592
+129500  ekin = 120.411608828394 |  erot = 141.723136264741 | edyn = 262.134745093135 | ebond = 40.3685262621611 | eexcv = 0 | estk = -800.081999290852 | ehbond = -350.6375014979 | exstk = -150.710613537537 | ecoaxstk = 0 | edh = 28.7957690846241 | epot = -1232.2658189795 | etot = -970.131073886369
+129600  ekin = 140.165870225407 |  erot = 131.103692277549 | edyn = 271.269562502956 | ebond = 38.4237281879426 | eexcv = 0 | estk = -828.585462531309 | ehbond = -319.974153945279 | exstk = -144.153423112326 | ecoaxstk = 0 | edh = 28.9192184983589 | epot = -1225.37009290261 | etot = -954.100530399656
+129700  ekin = 148.239322397825 |  erot = 135.544365586581 | edyn = 283.783687984406 | ebond = 45.4685611810147 | eexcv = 0 | estk = -814.249576750551 | ehbond = -332.113004757882 | exstk = -141.906070713067 | ecoaxstk = 0 | edh = 28.8616945601408 | epot = -1213.93839648034 | etot = -930.154708495938
+129800  ekin = 136.682784456215 |  erot = 140.449686103375 | edyn = 277.13247055959 | ebond = 40.7613741192863 | eexcv = 0 | estk = -805.935570413674 | ehbond = -335.353011891368 | exstk = -145.495565226139 | ecoaxstk = 0 | edh = 28.649137372137 | epot = -1217.37363603976 | etot = -940.241165480167
+129900  ekin = 144.295666668379 |  erot = 145.753300238973 | edyn = 290.048966907352 | ebond = 38.9230745073347 | eexcv = 0 | estk = -807.438368241128 | ehbond = -341.991196440253 | exstk = -134.594104339932 | ecoaxstk = 0 | edh = 28.6182291078944 | epot = -1216.48236540608 | etot = -926.433398498732
+130000  ekin = 147.153499183585 |  erot = 129.306129105184 | edyn = 276.459628288769 | ebond = 37.6084878078175 | eexcv = 0 | estk = -821.984194312809 | ehbond = -340.601110011827 | exstk = -140.072387998726 | ecoaxstk = 0 | edh = 28.7112318751801 | epot = -1236.33797264037 | etot = -959.878344351596
+130100  ekin = 131.601198833285 |  erot = 130.120602700245 | edyn = 261.72180153353 | ebond = 37.3298120270263 | eexcv = 0 | estk = -815.246805171714 | ehbond = -334.292315371647 | exstk = -143.554748078573 | ecoaxstk = 0 | edh = 29.1423362399633 | epot = -1226.62172035494 | etot = -964.899918821414
+130200  ekin = 135.506658883869 |  erot = 126.614156369364 | edyn = 262.120815253233 | ebond = 42.8736789333116 | eexcv = 0 | estk = -810.713947230666 | ehbond = -338.900183870946 | exstk = -139.989334826901 | ecoaxstk = 0 | edh = 29.8236918595298 | epot = -1216.90609513567 | etot = -954.785279882439
+130300  ekin = 135.119218212093 |  erot = 143.871267983792 | edyn = 278.990486195885 | ebond = 37.4940517313933 | eexcv = 0 | estk = -833.119399596703 | ehbond = -323.369408089534 | exstk = -156.114394061305 | ecoaxstk = 0 | edh = 29.207444837102 | epot = -1245.90170517905 | etot = -966.911218983162
+130400  ekin = 137.388260488781 |  erot = 128.877605013968 | edyn = 266.265865502749 | ebond = 35.6610117383264 | eexcv = 0 | estk = -831.499417419167 | ehbond = -348.817161878531 | exstk = -141.270063923137 | ecoaxstk = 0 | edh = 29.373369376007 | epot = -1256.5522621065 | etot = -990.286396603752
+130500  ekin = 121.589775327048 |  erot = 146.172842307082 | edyn = 267.76261763413 | ebond = 45.7789326736624 | eexcv = 0 | estk = -811.376076106521 | ehbond = -330.101097994154 | exstk = -151.733848241932 | ecoaxstk = 0 | edh = 28.9784863244107 | epot = -1218.45360334453 | etot = -950.690985710404
+130600  ekin = 136.778028836852 |  erot = 141.682920055704 | edyn = 278.460948892555 | ebond = 41.6924775993752 | eexcv = 0 | estk = -818.7056343003 | ehbond = -325.97745942118 | exstk = -141.021707539956 | ecoaxstk = 0 | edh = 29.067774661828 | epot = -1214.94454900023 | etot = -936.483600107677
+130700  ekin = 128.713046687959 |  erot = 130.411097527796 | edyn = 259.124144215755 | ebond = 47.1001827063868 | eexcv = 0 | estk = -821.202788103478 | ehbond = -313.203617792135 | exstk = -149.864605707929 | ecoaxstk = 0 | edh = 29.2891567016738 | epot = -1207.88167219548 | etot = -948.757527979726
+130800  ekin = 132.551397274495 |  erot = 136.682226181009 | edyn = 269.233623455504 | ebond = 33.9974987668672 | eexcv = 0 | estk = -802.360201340538 | ehbond = -347.702397424065 | exstk = -149.475198450645 | ecoaxstk = 0 | edh = 29.1751706309061 | epot = -1236.36512781748 | etot = -967.131504361972
+130900  ekin = 129.47299725037 |  erot = 131.431406834241 | edyn = 260.904404084611 | ebond = 41.8792322363696 | eexcv = 0 | estk = -832.032792983574 | ehbond = -321.997877056395 | exstk = -152.586287311677 | ecoaxstk = 0 | edh = 29.4366943808111 | epot = -1235.30103073446 | etot = -974.396626649854
+131000  ekin = 116.620013871326 |  erot = 121.44962217107 | edyn = 238.069636042396 | ebond = 37.7873404231336 | eexcv = 0 | estk = -813.53234263502 | ehbond = -343.721966694629 | exstk = -140.928739937079 | ecoaxstk = 0 | edh = 29.5342661881108 | epot = -1230.86144265548 | etot = -992.791806613088
+131100  ekin = 117.681157879279 |  erot = 128.638043310065 | edyn = 246.319201189345 | ebond = 39.8950460293832 | eexcv = 0 | estk = -820.078857937998 | ehbond = -344.504410945077 | exstk = -148.710050149079 | ecoaxstk = 0 | edh = 29.0768998253545 | epot = -1244.32137317742 | etot = -998.002171988071
+131200  ekin = 120.858145303818 |  erot = 133.203876596618 | edyn = 254.062021900436 | ebond = 35.7157818377417 | eexcv = 0 | estk = -822.053452292187 | ehbond = -350.889443415018 | exstk = -148.828715461095 | ecoaxstk = 0 | edh = 29.3345016245475 | epot = -1256.72132770601 | etot = -1002.65930580558
+131300  ekin = 129.23072906355 |  erot = 115.406350600437 | edyn = 244.637079663986 | ebond = 50.0716751191018 | eexcv = 0 | estk = -828.02896586319 | ehbond = -353.535358395773 | exstk = -136.935526816853 | ecoaxstk = 0 | edh = 29.8540461881476 | epot = -1238.57412976857 | etot = -993.93705010458
+131400  ekin = 134.31887669987 |  erot = 146.597937777227 | edyn = 280.916814477097 | ebond = 33.2506219614785 | eexcv = 0 | estk = -845.851068101411 | ehbond = -316.406377293428 | exstk = -155.186994802915 | ecoaxstk = 0 | edh = 29.3356740618773 | epot = -1254.8581441744 | etot = -973.941329697302
+131500  ekin = 113.769408758805 |  erot = 135.651798213197 | edyn = 249.421206972002 | ebond = 39.5409400930719 | eexcv = 0 | estk = -834.558696706712 | ehbond = -331.29313769148 | exstk = -150.921640363445 | ecoaxstk = 0 | edh = 29.5531950324423 | epot = -1247.67933963612 | etot = -998.258132664121
+131600  ekin = 113.656233441685 |  erot = 133.01766369777 | edyn = 246.673897139455 | ebond = 41.9171777957558 | eexcv = 0 | estk = -839.963872343492 | ehbond = -329.548040056472 | exstk = -138.133225471726 | ecoaxstk = 0 | edh = 29.6307972374624 | epot = -1236.09716283847 | etot = -989.423265699017
+131700  ekin = 139.484706282091 |  erot = 127.545570651138 | edyn = 267.03027693323 | ebond = 41.3888911719961 | eexcv = 0 | estk = -826.168626089047 | ehbond = -349.440540534858 | exstk = -148.099632113706 | ecoaxstk = 0 | edh = 29.2450957051485 | epot = -1253.07481186047 | etot = -986.044534927237
+131800  ekin = 129.045200498754 |  erot = 132.630440750865 | edyn = 261.67564124962 | ebond = 41.5274190323875 | eexcv = 0 | estk = -817.625255908954 | ehbond = -338.308606713206 | exstk = -144.6803164172 | ecoaxstk = 0 | edh = 29.7759130170809 | epot = -1229.31084698989 | etot = -967.635205740272
+131900  ekin = 130.15595610206 |  erot = 133.364579969959 | edyn = 263.520536072019 | ebond = 36.9301181320344 | eexcv = 0 | estk = -814.368452790358 | ehbond = -337.955563633207 | exstk = -143.153650181074 | ecoaxstk = 0 | edh = 29.8070878818865 | epot = -1228.74046059072 | etot = -965.219924518698
+132000  ekin = 126.96601217244 |  erot = 137.098457197519 | edyn = 264.064469369959 | ebond = 36.4722377404807 | eexcv = 0 | estk = -843.534638786696 | ehbond = -329.42439288606 | exstk = -138.496210640574 | ecoaxstk = 0 | edh = 29.5294724083647 | epot = -1245.45353216448 | etot = -981.389062794525
+132100  ekin = 132.419265561186 |  erot = 137.110101741152 | edyn = 269.529367302338 | ebond = 40.3063237952276 | eexcv = 0 | estk = -831.026736241342 | ehbond = -337.436756638589 | exstk = -135.26838495078 | ecoaxstk = 0 | edh = 29.462620411889 | epot = -1233.96293362359 | etot = -964.433566321256
+132200  ekin = 128.379750558609 |  erot = 129.12308918239 | edyn = 257.502839740998 | ebond = 45.7897748027609 | eexcv = 0 | estk = -823.411019001463 | ehbond = -351.775633824695 | exstk = -142.349427120692 | ecoaxstk = 0 | edh = 29.3553852470047 | epot = -1242.39091989708 | etot = -984.888080156086
+132300  ekin = 134.837021648666 |  erot = 127.792725220251 | edyn = 262.629746868917 | ebond = 42.1472178786875 | eexcv = 0 | estk = -831.260258755229 | ehbond = -332.106215432678 | exstk = -141.544683085955 | ecoaxstk = 0 | edh = 29.2378728178682 | epot = -1233.52606657731 | etot = -970.896319708389
+132400  ekin = 130.314200419775 |  erot = 142.616372819707 | edyn = 272.930573239482 | ebond = 44.630203601946 | eexcv = 0 | estk = -826.783367471975 | ehbond = -336.237829301264 | exstk = -140.348057771708 | ecoaxstk = 0 | edh = 29.3733469353444 | epot = -1229.36570400766 | etot = -956.435130768174
+132500  ekin = 121.175664590681 |  erot = 124.936318426733 | edyn = 246.111983017414 | ebond = 43.1443629156949 | eexcv = 0 | estk = -818.401533111945 | ehbond = -333.995576496037 | exstk = -139.018891449603 | ecoaxstk = 0 | edh = 28.9923446183721 | epot = -1219.27929352352 | etot = -973.167310506104
+132600  ekin = 131.997101460781 |  erot = 131.794039684246 | edyn = 263.791141145026 | ebond = 33.2875969096507 | eexcv = 0 | estk = -811.462155297054 | ehbond = -328.072854813272 | exstk = -145.331355436019 | ecoaxstk = 0 | edh = 29.0124469452708 | epot = -1222.56632169142 | etot = -958.775180546398
+132700  ekin = 135.24864015812 |  erot = 141.857395886412 | edyn = 277.106036044532 | ebond = 34.0666512157728 | eexcv = 0 | estk = -813.875736355782 | ehbond = -349.962111627983 | exstk = -154.714394548897 | ecoaxstk = 0 | edh = 28.7358348308186 | epot = -1255.74975648607 | etot = -978.643720441538
+132800  ekin = 126.928432253176 |  erot = 113.787945526956 | edyn = 240.716377780132 | ebond = 45.2124435826106 | eexcv = 0 | estk = -796.890421703285 | ehbond = -353.583519861425 | exstk = -153.14968263101 | ecoaxstk = 0 | edh = 28.8552068221768 | epot = -1229.55597379093 | etot = -988.839596010801
+132900  ekin = 128.153760847209 |  erot = 132.440905028347 | edyn = 260.594665875556 | ebond = 40.9446576966397 | eexcv = 0 | estk = -821.800023350798 | ehbond = -349.027642219105 | exstk = -151.714035349359 | ecoaxstk = 0 | edh = 28.8832170306874 | epot = -1252.71382619194 | etot = -992.119160316379
+133000  ekin = 119.226559752009 |  erot = 131.98240253261 | edyn = 251.208962284619 | ebond = 38.7474503849429 | eexcv = 0 | estk = -838.069802925052 | ehbond = -339.592480378288 | exstk = -145.338773456905 | ecoaxstk = 0 | edh = 29.0629116945268 | epot = -1255.19069468078 | etot = -1003.98173239616
+133100  ekin = 120.671707168751 |  erot = 131.702820812985 | edyn = 252.374527981736 | ebond = 31.5799807049315 | eexcv = 0 | estk = -830.463037696874 | ehbond = -321.792097061738 | exstk = -150.54690985517 | ecoaxstk = 0 | edh = 28.9443748487498 | epot = -1242.2776890601 | etot = -989.903161078365
+133200  ekin = 141.25504933682 |  erot = 139.963384933886 | edyn = 281.218434270706 | ebond = 38.2719859049861 | eexcv = 0 | estk = -821.816396538326 | ehbond = -334.896476966934 | exstk = -156.036707181984 | ecoaxstk = 0 | edh = 29.0388650344419 | epot = -1245.43872974782 | etot = -964.22029547711
+133300  ekin = 126.618493935882 |  erot = 135.905298359588 | edyn = 262.52379229547 | ebond = 44.8506696125238 | eexcv = 0 | estk = -825.684923784929 | ehbond = -336.930323971795 | exstk = -142.149233571642 | ecoaxstk = 0 | edh = 29.7807918559158 | epot = -1230.13301985993 | etot = -967.609227564456
+133400  ekin = 128.976205520068 |  erot = 138.876360770297 | edyn = 267.852566290365 | ebond = 38.9139555353922 | eexcv = 0 | estk = -817.267465922641 | ehbond = -356.995020059563 | exstk = -141.520119779196 | ecoaxstk = 0 | edh = 29.4232433054185 | epot = -1247.44540692059 | etot = -979.592840630224
+133500  ekin = 139.506396471213 |  erot = 120.912224269546 | edyn = 260.418620740759 | ebond = 40.8953808421876 | eexcv = 0 | estk = -825.499367984892 | ehbond = -339.044499668474 | exstk = -142.571947767217 | ecoaxstk = 0 | edh = 28.7774024809464 | epot = -1237.44303209745 | etot = -977.02441135669
+133600  ekin = 133.032402603028 |  erot = 115.513021393894 | edyn = 248.545423996922 | ebond = 47.2800734081005 | eexcv = 0 | estk = -829.032214777082 | ehbond = -331.76086949976 | exstk = -144.347846635796 | ecoaxstk = 0 | edh = 28.529330267917 | epot = -1229.33152723662 | etot = -980.786103239699
+133700  ekin = 129.377358589374 |  erot = 128.850000421312 | edyn = 258.227359010686 | ebond = 39.8876221380596 | eexcv = 0 | estk = -801.481949390797 | ehbond = -345.619004996216 | exstk = -145.224185503958 | ecoaxstk = 0 | edh = 28.1214078253149 | epot = -1224.3161099276 | etot = -966.088750916911
+133800  ekin = 132.187935593912 |  erot = 138.84954192207 | edyn = 271.037477515982 | ebond = 43.332475526283 | eexcv = 0 | estk = -825.733378924483 | ehbond = -348.796061088681 | exstk = -153.228169806381 | ecoaxstk = 0 | edh = 28.4061065900815 | epot = -1256.01902770318 | etot = -984.981550187199
+133900  ekin = 123.102701680081 |  erot = 126.588817421843 | edyn = 249.691519101924 | ebond = 43.5223278569863 | eexcv = 0 | estk = -809.588208139693 | ehbond = -339.303456498509 | exstk = -144.778862597766 | ecoaxstk = 0 | edh = 28.4052685304306 | epot = -1221.74293084855 | etot = -972.051411746628
+134000  ekin = 143.833440123488 |  erot = 122.67559510182 | edyn = 266.509035225308 | ebond = 39.9455997896176 | eexcv = 0 | estk = -789.940562231859 | ehbond = -349.077158418614 | exstk = -162.406388104495 | ecoaxstk = 0 | edh = 27.8399865442029 | epot = -1233.63852242115 | etot = -967.129487195839
+134100  ekin = 119.992395873131 |  erot = 127.38023737056 | edyn = 247.372633243691 | ebond = 45.3468789963335 | eexcv = 0 | estk = -792.628004719334 | ehbond = -336.061645549811 | exstk = -153.519626594257 | ecoaxstk = 0 | edh = 28.0699647004481 | epot = -1208.79243316662 | etot = -961.419799922929
+134200  ekin = 138.045142252346 |  erot = 132.461212869528 | edyn = 270.506355121874 | ebond = 38.0165586362519 | eexcv = 0 | estk = -805.921517226751 | ehbond = -332.481646599989 | exstk = -153.296175964915 | ecoaxstk = 0 | edh = 28.2695505252936 | epot = -1225.41323063011 | etot = -954.906875508236
+134300  ekin = 125.267463516792 |  erot = 132.145259125123 | edyn = 257.412722641915 | ebond = 44.8587042111079 | eexcv = 0 | estk = -811.436972380804 | ehbond = -338.868463589441 | exstk = -148.310853602208 | ecoaxstk = 0 | edh = 28.7682963404056 | epot = -1224.98928902094 | etot = -967.576566379025
+134400  ekin = 136.570575898247 |  erot = 140.081921536407 | edyn = 276.652497434654 | ebond = 36.4177096700932 | eexcv = 0 | estk = -822.902575780093 | ehbond = -344.826033123961 | exstk = -155.496089153508 | ecoaxstk = 0 | edh = 28.2430792712563 | epot = -1258.56390911621 | etot = -981.911411681557
+134500  ekin = 124.494511100413 |  erot = 126.303194893617 | edyn = 250.797705994031 | ebond = 44.6563452499094 | eexcv = 0 | estk = -826.424505540289 | ehbond = -339.314407930684 | exstk = -149.872466702773 | ecoaxstk = 0 | edh = 28.1129948175109 | epot = -1242.84204010633 | etot = -992.044334112295
+134600  ekin = 129.306899042353 |  erot = 131.378905037139 | edyn = 260.685804079493 | ebond = 36.5688483870307 | eexcv = 0 | estk = -811.83489713308 | ehbond = -348.73894174211 | exstk = -154.575805575265 | ecoaxstk = 0 | edh = 27.9463670134207 | epot = -1250.63442905 | etot = -989.948624970512
+134700  ekin = 127.129075322076 |  erot = 124.846250718016 | edyn = 251.975326040092 | ebond = 32.1189345101686 | eexcv = 0 | estk = -814.708547173577 | ehbond = -349.779463569326 | exstk = -155.913168302824 | ecoaxstk = 0 | edh = 27.8005621178084 | epot = -1260.48168241775 | etot = -1008.50635637766
+134800  ekin = 122.650935195704 |  erot = 121.883718897308 | edyn = 244.534654093012 | ebond = 39.4043601257397 | eexcv = 0 | estk = -817.098945585482 | ehbond = -342.398750025122 | exstk = -151.619703268683 | ecoaxstk = 0 | edh = 27.5645867753297 | epot = -1244.14845197822 | etot = -999.613797885205
+134900  ekin = 118.574844095975 |  erot = 142.012578981748 | edyn = 260.587423077723 | ebond = 49.5390200342846 | eexcv = 0 | estk = -818.637436753809 | ehbond = -343.399409375381 | exstk = -148.159055699672 | ecoaxstk = 0 | edh = 27.5570279608195 | epot = -1233.09985383376 | etot = -972.512430756034
+135000  ekin = 148.186501273853 |  erot = 131.933123369768 | edyn = 280.11962464362 | ebond = 38.9952934069566 | eexcv = 0 | estk = -821.560136055965 | ehbond = -344.857461921372 | exstk = -153.942572340747 | ecoaxstk = 0 | edh = 27.7096011961535 | epot = -1253.65527571497 | etot = -973.535651071353
+135100  ekin = 121.006984515918 |  erot = 130.884283673271 | edyn = 251.891268189189 | ebond = 39.3264943866897 | eexcv = 0 | estk = -813.604313601415 | ehbond = -333.345002282135 | exstk = -152.314116442447 | ecoaxstk = 0 | edh = 27.6916234647429 | epot = -1232.24531447456 | etot = -980.354046285375
+135200  ekin = 140.495825939108 |  erot = 137.217104944443 | edyn = 277.712930883551 | ebond = 40.0968243293051 | eexcv = 0 | estk = -803.134057889104 | ehbond = -350.179931742822 | exstk = -150.758694137656 | ecoaxstk = 0 | edh = 27.9097073931647 | epot = -1236.06615204711 | etot = -958.353221163561
+135300  ekin = 139.294084009375 |  erot = 145.049792853456 | edyn = 284.343876862831 | ebond = 50.2719091014209 | eexcv = 0 | estk = -805.93547432355 | ehbond = -354.241288366906 | exstk = -144.994275479913 | ecoaxstk = 0 | edh = 27.9839414883611 | epot = -1226.91518758059 | etot = -942.571310717756
+135400  ekin = 141.238687238457 |  erot = 145.716401141551 | edyn = 286.955088380008 | ebond = 35.8653928305102 | eexcv = 0 | estk = -814.086893293854 | ehbond = -339.425175946013 | exstk = -153.795873252567 | ecoaxstk = 0 | edh = 27.6930736157166 | epot = -1243.74947604621 | etot = -956.794387666199
+135500  ekin = 143.504188915731 |  erot = 132.085424984511 | edyn = 275.589613900242 | ebond = 43.038175960968 | eexcv = 0 | estk = -807.750215077384 | ehbond = -327.682462051457 | exstk = -142.85751089397 | ecoaxstk = 0 | edh = 28.4475165500242 | epot = -1206.80449551182 | etot = -931.214881611577
+135600  ekin = 140.300154977931 |  erot = 133.863656471307 | edyn = 274.163811449238 | ebond = 41.3222065811795 | eexcv = 0 | estk = -810.124804722563 | ehbond = -328.098641506131 | exstk = -146.146094425575 | ecoaxstk = 0 | edh = 28.5433527749695 | epot = -1214.50398129812 | etot = -940.340169848883
+135700  ekin = 132.427469955417 |  erot = 141.471891363179 | edyn = 273.899361318596 | ebond = 38.665581391246 | eexcv = 0 | estk = -805.661626286678 | ehbond = -344.869982662485 | exstk = -140.696846966403 | ecoaxstk = 0 | edh = 28.8610886067136 | epot = -1223.70178591761 | etot = -949.802424599011
+135800  ekin = 122.009024421187 |  erot = 122.634702955942 | edyn = 244.643727377128 | ebond = 45.7731459042982 | eexcv = 0 | estk = -814.071377066447 | ehbond = -341.60692705316 | exstk = -146.474551726801 | ecoaxstk = 0 | edh = 28.7726383945986 | epot = -1227.60707154751 | etot = -982.963344170383
+135900  ekin = 125.781580677822 |  erot = 131.656370190743 | edyn = 257.437950868566 | ebond = 39.9037931073749 | eexcv = 0 | estk = -824.669211406655 | ehbond = -336.445332126141 | exstk = -148.632807492485 | ecoaxstk = 0 | edh = 28.7777483868085 | epot = -1241.0658095311 | etot = -983.627858662532
+136000  ekin = 144.329210606796 |  erot = 135.74257968958 | edyn = 280.071790296376 | ebond = 51.6543058092687 | eexcv = 0 | estk = -830.299611709662 | ehbond = -348.47617791021 | exstk = -153.560206225452 | ecoaxstk = 0 | edh = 28.6426286791888 | epot = -1252.03906135687 | etot = -971.96727106049
+136100  ekin = 130.192390828828 |  erot = 140.141874863752 | edyn = 270.33426569258 | ebond = 36.4921224993224 | eexcv = 0 | estk = -831.48883764156 | ehbond = -338.569969638421 | exstk = -149.165473672714 | ecoaxstk = 0 | edh = 29.1212794403457 | epot = -1253.61087901303 | etot = -983.276613320446
+136200  ekin = 136.055989787886 |  erot = 118.751086346001 | edyn = 254.807076133887 | ebond = 52.9174325022094 | eexcv = 0 | estk = -824.890459784319 | ehbond = -342.045427919268 | exstk = -142.577151893801 | ecoaxstk = 0 | edh = 28.9364209480456 | epot = -1227.65918614713 | etot = -972.852110013246
+136300  ekin = 137.507836442719 |  erot = 144.127324455229 | edyn = 281.635160897949 | ebond = 37.1741440856145 | eexcv = 0 | estk = -808.360972585219 | ehbond = -340.329298075781 | exstk = -155.690289763696 | ecoaxstk = 0 | edh = 28.9198043538813 | epot = -1238.2866119852 | etot = -956.651451087251
+136400  ekin = 134.058469374641 |  erot = 132.012307934869 | edyn = 266.070777309509 | ebond = 40.2098951574241 | eexcv = 0 | estk = -827.077588665646 | ehbond = -331.378876518241 | exstk = -148.870210606338 | ecoaxstk = 0 | edh = 28.8012938483515 | epot = -1238.31548678445 | etot = -972.24470947494
+136500  ekin = 113.129790304427 |  erot = 120.020486195401 | edyn = 233.150276499829 | ebond = 35.9652103161972 | eexcv = 0 | estk = -815.793077347897 | ehbond = -341.068625433955 | exstk = -140.566362300209 | ecoaxstk = 0 | edh = 29.2442417511271 | epot = -1232.21861301474 | etot = -999.068336514909
+136600  ekin = 139.555370155399 |  erot = 132.025250742541 | edyn = 271.58062089794 | ebond = 43.7690606967388 | eexcv = 0 | estk = -853.298436450374 | ehbond = -323.50771772138 | exstk = -142.686852184422 | ecoaxstk = 0 | edh = 29.102074017943 | epot = -1246.62187164149 | etot = -975.041250743555
+136700  ekin = 143.874104131581 |  erot = 126.098145251882 | edyn = 269.972249383463 | ebond = 42.4219163069664 | eexcv = 0 | estk = -805.820547743979 | ehbond = -328.312316568512 | exstk = -143.883398208714 | ecoaxstk = 0 | edh = 29.4833191440544 | epot = -1206.11102707018 | etot = -936.138777686721
+136800  ekin = 131.031606655202 |  erot = 148.584746331251 | edyn = 279.616352986453 | ebond = 41.4515595325006 | eexcv = 0 | estk = -816.18798380401 | ehbond = -336.709698331919 | exstk = -137.855891435183 | ecoaxstk = 0 | edh = 29.4826693004132 | epot = -1219.8193447382 | etot = -940.202991751745
+136900  ekin = 136.000830242839 |  erot = 118.964783967869 | edyn = 254.965614210708 | ebond = 43.2492058416098 | eexcv = 0 | estk = -822.570933160759 | ehbond = -326.919422153411 | exstk = -143.696539501786 | ecoaxstk = 0 | edh = 29.5410009741775 | epot = -1220.39668800017 | etot = -965.431073789461
+137000  ekin = 135.645474856079 |  erot = 154.148999767943 | edyn = 289.794474624022 | ebond = 31.8545101548678 | eexcv = 0 | estk = -814.200302780152 | ehbond = -334.314003339738 | exstk = -138.149236385818 | ecoaxstk = 0 | edh = 29.3141558977558 | epot = -1225.49487645308 | etot = -935.700401829062
+137100  ekin = 132.332562109998 |  erot = 142.846347329632 | edyn = 275.17890943963 | ebond = 35.3945316739067 | eexcv = 0 | estk = -807.527986762122 | ehbond = -320.268072622639 | exstk = -147.761361358723 | ecoaxstk = 0 | edh = 29.3667639283843 | epot = -1210.79612514119 | etot = -935.617215701562
+137200  ekin = 138.30037890473 |  erot = 130.737755748325 | edyn = 269.038134653055 | ebond = 41.9900865963085 | eexcv = 0 | estk = -825.382591926861 | ehbond = -330.689992517056 | exstk = -143.54309019614 | ecoaxstk = 0 | edh = 29.5449798600908 | epot = -1228.08060818366 | etot = -959.042473530603
+137300  ekin = 142.333934206641 |  erot = 120.780908264109 | edyn = 263.114842470749 | ebond = 47.700744489295 | eexcv = 0 | estk = -817.225530620675 | ehbond = -343.046413226994 | exstk = -145.997429540057 | ecoaxstk = 0 | edh = 29.2726068042562 | epot = -1229.29602209417 | etot = -966.181179623425
+137400  ekin = 136.907251916354 |  erot = 132.633426768406 | edyn = 269.54067868476 | ebond = 34.3706901451025 | eexcv = 0 | estk = -809.572961545529 | ehbond = -331.742382933503 | exstk = -151.489894558086 | ecoaxstk = 0 | edh = 28.8597824225461 | epot = -1229.57476646947 | etot = -960.034087784709
+137500  ekin = 135.831311925294 |  erot = 126.513515055707 | edyn = 262.344826981001 | ebond = 34.1237368939584 | eexcv = 0 | estk = -818.772125955166 | ehbond = -332.160901153314 | exstk = -144.698954718048 | ecoaxstk = 0 | edh = 28.8111660061791 | epot = -1232.69707892639 | etot = -970.352251945391
+137600  ekin = 134.786149455963 |  erot = 128.094258548537 | edyn = 262.8804080045 | ebond = 36.3255132474899 | eexcv = 0 | estk = -808.873046857037 | ehbond = -338.60131532628 | exstk = -159.036120196951 | ecoaxstk = 0 | edh = 28.1820311054465 | epot = -1242.00293802733 | etot = -979.122530022832
+137700  ekin = 142.022875418817 |  erot = 144.216162462417 | edyn = 286.239037881234 | ebond = 38.1405828318328 | eexcv = 0 | estk = -815.899132063171 | ehbond = -335.893115985198 | exstk = -143.707605244835 | ecoaxstk = 0 | edh = 28.5342010789735 | epot = -1228.8250693824 | etot = -942.586031501163
+137800  ekin = 145.660258762172 |  erot = 115.06611359883 | edyn = 260.726372361003 | ebond = 42.9715230387414 | eexcv = 0 | estk = -798.594002617536 | ehbond = -338.422686901159 | exstk = -142.530392951196 | ecoaxstk = 0 | edh = 28.5586603930346 | epot = -1208.01689903812 | etot = -947.290526677113
+137900  ekin = 125.580524024845 |  erot = 152.097869458904 | edyn = 277.678393483749 | ebond = 41.1688523682518 | eexcv = 0 | estk = -795.482217028751 | ehbond = -327.540990232958 | exstk = -143.055927876934 | ecoaxstk = 0 | edh = 28.1212105475035 | epot = -1196.78907222289 | etot = -919.110678739138
+138000  ekin = 128.977907114884 |  erot = 147.767091267088 | edyn = 276.744998381972 | ebond = 39.0242357961803 | eexcv = 0 | estk = -810.501389842346 | ehbond = -327.783273863278 | exstk = -154.750623382216 | ecoaxstk = 0 | edh = 28.0432925603007 | epot = -1225.96775873136 | etot = -949.222760349387
+138100  ekin = 124.418906110518 |  erot = 139.49620501073 | edyn = 263.915111121249 | ebond = 41.716132703057 | eexcv = 0 | estk = -782.769698007936 | ehbond = -351.523139842978 | exstk = -150.858414672625 | ecoaxstk = 0 | edh = 28.1613243807738 | epot = -1215.27379543971 | etot = -951.35868431846
+138200  ekin = 139.558370972056 |  erot = 138.689312010609 | edyn = 278.247682982665 | ebond = 45.9771413610911 | eexcv = 0 | estk = -791.403719908249 | ehbond = -332.790779187683 | exstk = -156.06467195737 | ecoaxstk = 0 | edh = 28.3138854641873 | epot = -1205.96814422802 | etot = -927.720461245358
+138300  ekin = 124.653093802392 |  erot = 133.323089480867 | edyn = 257.97618328326 | ebond = 46.3663169135769 | eexcv = 0 | estk = -809.454159517524 | ehbond = -342.41855993141 | exstk = -153.454825027006 | ecoaxstk = 0 | edh = 28.1542344988437 | epot = -1230.80699306352 | etot = -972.83080978026
+138400  ekin = 129.772187449992 |  erot = 137.289728031173 | edyn = 267.061915481164 | ebond = 42.7411993099393 | eexcv = 0 | estk = -805.531189764855 | ehbond = -329.011386574242 | exstk = -142.381442308114 | ecoaxstk = 0 | edh = 28.4597119468391 | epot = -1205.72310739043 | etot = -938.661191909269
+138500  ekin = 153.385121958518 |  erot = 132.891133993951 | edyn = 286.27625595247 | ebond = 42.3827651341882 | eexcv = 0 | estk = -796.180052673531 | ehbond = -340.16366068327 | exstk = -149.404627159543 | ecoaxstk = 0 | edh = 28.2965709758785 | epot = -1215.06900440628 | etot = -928.792748453808
+138600  ekin = 150.500589602299 |  erot = 139.711374219692 | edyn = 290.211963821991 | ebond = 48.2570561079875 | eexcv = 0 | estk = -813.9410932521 | ehbond = -350.849124719611 | exstk = -154.13369608093 | ecoaxstk = 0 | edh = 28.7292329763978 | epot = -1241.93762496826 | etot = -951.725661146264
+138700  ekin = 130.933476157295 |  erot = 144.855711931997 | edyn = 275.789188089292 | ebond = 39.1920307311829 | eexcv = 0 | estk = -794.286784133415 | ehbond = -352.880338578854 | exstk = -144.090970494707 | ecoaxstk = 0 | edh = 28.878480780717 | epot = -1223.18758169508 | etot = -947.398393605785
+138800  ekin = 127.191271352103 |  erot = 138.331849400035 | edyn = 265.523120752138 | ebond = 42.0469182703047 | eexcv = 0 | estk = -813.448998846564 | ehbond = -356.754881672472 | exstk = -159.324603413532 | ecoaxstk = 0 | edh = 28.2532291141199 | epot = -1259.22833654814 | etot = -993.705215796005
+138900  ekin = 118.923425862512 |  erot = 127.594032253179 | edyn = 246.517458115692 | ebond = 39.087123462608 | eexcv = 0 | estk = -811.622601588675 | ehbond = -354.279043135662 | exstk = -150.177905728294 | ecoaxstk = 0 | edh = 28.5262434736542 | epot = -1248.46618351637 | etot = -1001.94872540068
+139000  ekin = 124.806920142463 |  erot = 114.736569706692 | edyn = 239.543489849155 | ebond = 37.6123684174579 | eexcv = 0 | estk = -823.004919324957 | ehbond = -358.9949664124 | exstk = -144.936295389897 | ecoaxstk = 0 | edh = 28.1679054585283 | epot = -1261.15590725127 | etot = -1021.61241740211
+139100  ekin = 125.826914832571 |  erot = 116.907629294548 | edyn = 242.734544127119 | ebond = 41.7196760684577 | eexcv = 0 | estk = -823.016255671018 | ehbond = -350.699319836639 | exstk = -150.28929989146 | ecoaxstk = 0 | edh = 28.4985337951793 | epot = -1253.78666553548 | etot = -1011.05212140836
+139200  ekin = 143.037375390483 |  erot = 127.169455651744 | edyn = 270.206831042227 | ebond = 36.4800082112946 | eexcv = 0 | estk = -803.563902305196 | ehbond = -355.526667103397 | exstk = -151.938215839638 | ecoaxstk = 0 | edh = 28.0108536306227 | epot = -1246.53792340631 | etot = -976.331092364087
+139300  ekin = 123.838381699338 |  erot = 134.418238688925 | edyn = 258.256620388263 | ebond = 41.52850448826 | eexcv = 0 | estk = -821.979629052868 | ehbond = -340.682305665659 | exstk = -147.196678391043 | ecoaxstk = 0 | edh = 28.2917546235929 | epot = -1240.03835399772 | etot = -981.781733609455
+139400  ekin = 137.747357788675 |  erot = 131.53943289129 | edyn = 269.286790679965 | ebond = 41.6033019213194 | eexcv = 0 | estk = -829.712360604122 | ehbond = -342.595879461308 | exstk = -143.088730677771 | ecoaxstk = 0 | edh = 28.2012493821659 | epot = -1245.59241943972 | etot = -976.305628759752
+139500  ekin = 129.60559852761 |  erot = 126.212721704451 | edyn = 255.818320232061 | ebond = 38.7355304377558 | eexcv = 0 | estk = -802.585596979249 | ehbond = -336.885205726755 | exstk = -143.621550519818 | ecoaxstk = 0 | edh = 28.2927854772964 | epot = -1216.06403731077 | etot = -960.245717078709
+139600  ekin = 130.20586177255 |  erot = 130.35894839313 | edyn = 260.56481016568 | ebond = 40.5618528811977 | eexcv = 0 | estk = -815.149880712477 | ehbond = -341.126555416446 | exstk = -148.191865308577 | ecoaxstk = 0 | edh = 28.4117395955225 | epot = -1235.49470896078 | etot = -974.9298987951
+139700  ekin = 135.695231307163 |  erot = 140.297961061526 | edyn = 275.993192368689 | ebond = 50.6448678750235 | eexcv = 0 | estk = -831.907258263175 | ehbond = -328.181323807575 | exstk = -151.867790606106 | ecoaxstk = 0 | edh = 29.0647894374716 | epot = -1232.24671536436 | etot = -956.253522995672
+139800  ekin = 130.898746348753 |  erot = 134.929828352223 | edyn = 265.828574700977 | ebond = 41.9865594739973 | eexcv = 0 | estk = -824.581590856891 | ehbond = -334.631282334725 | exstk = -142.877443731729 | ecoaxstk = 0 | edh = 28.913794610095 | epot = -1231.18996283925 | etot = -965.361388138276
+139900  ekin = 120.224761522677 |  erot = 126.5371048985 | edyn = 246.761866421177 | ebond = 35.4296797434075 | eexcv = 0 | estk = -823.285932557234 | ehbond = -335.153011279469 | exstk = -140.510766121657 | ecoaxstk = 0 | edh = 28.5482176030793 | epot = -1234.97181261187 | etot = -988.209946190695
+140000  ekin = 123.153750186048 |  erot = 125.30597382831 | edyn = 248.459724014358 | ebond = 44.1792283411189 | eexcv = 0 | estk = -822.021966277161 | ehbond = -327.959136682142 | exstk = -144.10878232688 | ecoaxstk = 0 | edh = 29.0092145819346 | epot = -1220.90144236313 | etot = -972.441718348772
+140100  ekin = 133.335383052208 |  erot = 125.716882883019 | edyn = 259.052265935227 | ebond = 32.3651509636327 | eexcv = 0 | estk = -830.722067468016 | ehbond = -328.435615683183 | exstk = -140.655950916653 | ecoaxstk = 0 | edh = 29.3046786575859 | epot = -1238.14380444663 | etot = -979.091538511406
+140200  ekin = 126.470265924439 |  erot = 130.567638752566 | edyn = 257.037904677005 | ebond = 36.3590566363845 | eexcv = 0 | estk = -827.395600944673 | ehbond = -328.485682013807 | exstk = -141.94889712639 | ecoaxstk = 0 | edh = 29.756718245905 | epot = -1231.71440520258 | etot = -974.676500525575
+140300  ekin = 124.644619829983 |  erot = 123.391705821235 | edyn = 248.036325651218 | ebond = 38.2490389627507 | eexcv = 0 | estk = -844.723636787072 | ehbond = -339.9306195645 | exstk = -136.409609890607 | ecoaxstk = 0 | edh = 29.9112882104475 | epot = -1252.90353906898 | etot = -1004.86721341776
+140400  ekin = 137.883052875072 |  erot = 130.326592109081 | edyn = 268.209644984153 | ebond = 43.5735079718068 | eexcv = 0 | estk = -821.131859076038 | ehbond = -329.226129778473 | exstk = -144.676868428471 | ecoaxstk = 0 | edh = 29.7557649661644 | epot = -1221.70558434501 | etot = -953.495939360857
+140500  ekin = 129.685361328633 |  erot = 131.308809394404 | edyn = 260.994170723036 | ebond = 45.5707954421641 | eexcv = 0 | estk = -833.161743540412 | ehbond = -345.961173606336 | exstk = -137.149403561916 | ecoaxstk = 0 | edh = 30.2772920401588 | epot = -1240.42423322634 | etot = -979.430062503305
+140600  ekin = 131.773527904536 |  erot = 128.502823415695 | edyn = 260.276351320231 | ebond = 41.038838178632 | eexcv = 0 | estk = -841.878932297239 | ehbond = -335.191097094499 | exstk = -133.828743694447 | ecoaxstk = 0 | edh = 30.7269382218712 | epot = -1239.13299668568 | etot = -978.856645365451
+140700  ekin = 138.866171762228 |  erot = 126.393570132259 | edyn = 265.259741894487 | ebond = 41.0926157619591 | eexcv = 0 | estk = -823.491698341278 | ehbond = -354.077928132139 | exstk = -130.973691493706 | ecoaxstk = 0 | edh = 30.4879836976086 | epot = -1236.96271850756 | etot = -971.702976613069
+140800  ekin = 132.813150480068 |  erot = 140.926319488116 | edyn = 273.739469968184 | ebond = 44.2944357706808 | eexcv = 0 | estk = -822.846481597606 | ehbond = -342.257536370356 | exstk = -135.299473744405 | ecoaxstk = 0 | edh = 30.2539590637778 | epot = -1225.85509687791 | etot = -952.115626909723
+140900  ekin = 140.536971269794 |  erot = 138.38756162681 | edyn = 278.924532896604 | ebond = 42.9537841815263 | eexcv = 0 | estk = -823.795769016095 | ehbond = -326.423079049972 | exstk = -135.312603320981 | ecoaxstk = 0 | edh = 30.3433306279659 | epot = -1212.23433657756 | etot = -933.309803680951
+141000  ekin = 116.986061642603 |  erot = 140.23450399977 | edyn = 257.220565642373 | ebond = 54.6330547175922 | eexcv = 0 | estk = -825.255646613722 | ehbond = -332.950134266121 | exstk = -138.378484080098 | ecoaxstk = 0 | edh = 30.3327204952314 | epot = -1211.61848974712 | etot = -954.397924104744
+141100  ekin = 126.597942206651 |  erot = 137.055754867345 | edyn = 263.653697073997 | ebond = 38.5020126813477 | eexcv = 0 | estk = -814.451543647527 | ehbond = -315.602050934293 | exstk = -134.831838218091 | ecoaxstk = 0 | edh = 30.7626903340305 | epot = -1195.62072978453 | etot = -931.967032710536
+141200  ekin = 132.931729550451 |  erot = 127.843638897075 | edyn = 260.775368447526 | ebond = 40.0494367574433 | eexcv = 0 | estk = -825.497556781872 | ehbond = -326.704126594558 | exstk = -141.246416320921 | ecoaxstk = 0 | edh = 30.9306015885875 | epot = -1222.46806135132 | etot = -961.692692903794
+141300  ekin = 130.35270130775 |  erot = 131.551359891614 | edyn = 261.904061199364 | ebond = 44.2014340280356 | eexcv = 0 | estk = -816.114688472412 | ehbond = -329.981373244517 | exstk = -139.762126759792 | ecoaxstk = 0 | edh = 30.8232565542008 | epot = -1210.83349789448 | etot = -948.929436695121
+141400  ekin = 120.491230201385 |  erot = 123.306982173973 | edyn = 243.798212375357 | ebond = 48.6163847969196 | eexcv = 0 | estk = -820.485686955912 | ehbond = -337.618783711705 | exstk = -139.672401294841 | ecoaxstk = 0 | edh = 30.5128983655026 | epot = -1218.64758880004 | etot = -974.849376424678
+141500  ekin = 131.950365556709 |  erot = 141.662083259814 | edyn = 273.612448816523 | ebond = 40.7457116220396 | eexcv = 0 | estk = -806.942151843132 | ehbond = -345.608901284509 | exstk = -148.825649016027 | ecoaxstk = 0 | edh = 29.8654913409303 | epot = -1230.7654991807 | etot = -957.153050364175
+141600  ekin = 120.883986252005 |  erot = 132.984351018475 | edyn = 253.86833727048 | ebond = 37.0461883120844 | eexcv = 0 | estk = -821.482027553473 | ehbond = -338.307173543921 | exstk = -140.643791499154 | ecoaxstk = 0 | edh = 30.2140356768944 | epot = -1233.17276860757 | etot = -979.304431337091
+141700  ekin = 130.801652017821 |  erot = 130.048326615482 | edyn = 260.849978633304 | ebond = 37.7079587119572 | eexcv = 0 | estk = -826.097056360919 | ehbond = -342.845063331002 | exstk = -136.018084717823 | ecoaxstk = 0 | edh = 29.9446368958268 | epot = -1237.30760880196 | etot = -976.457630168656
+141800  ekin = 139.682563841883 |  erot = 137.396621528838 | edyn = 277.079185370721 | ebond = 44.3974356118934 | eexcv = 0 | estk = -813.873362761988 | ehbond = -352.181573772646 | exstk = -144.369803504431 | ecoaxstk = 0 | edh = 28.8002897556486 | epot = -1237.22701467152 | etot = -960.147829300802
+141900  ekin = 133.496993080952 |  erot = 135.657895849446 | edyn = 269.154888930398 | ebond = 50.2160984860191 | eexcv = 0 | estk = -820.95392576806 | ehbond = -354.221606174381 | exstk = -145.74628100079 | ecoaxstk = 0 | edh = 28.8550533234341 | epot = -1241.85066113378 | etot = -972.69577220338
+142000  ekin = 138.77402941275 |  erot = 123.796079640925 | edyn = 262.570109053675 | ebond = 49.0623104490272 | eexcv = 0 | estk = -810.348019338449 | ehbond = -323.453519659948 | exstk = -151.357967665847 | ecoaxstk = 0 | edh = 28.928275174843 | epot = -1207.16892104037 | etot = -944.598811986698
+142100  ekin = 132.409129229304 |  erot = 125.926797868885 | edyn = 258.335927098188 | ebond = 39.7959886825685 | eexcv = 0 | estk = -803.071933867853 | ehbond = -326.570536233281 | exstk = -146.389008504375 | ecoaxstk = 0 | edh = 28.8966238510367 | epot = -1207.3388660719 | etot = -949.002938973716
+142200  ekin = 139.56351937438 |  erot = 145.043080199145 | edyn = 284.606599573525 | ebond = 37.0774179142274 | eexcv = 0 | estk = -796.608873256969 | ehbond = -318.168661881892 | exstk = -146.887182535293 | ecoaxstk = 0 | edh = 29.2053778269191 | epot = -1195.38192193301 | etot = -910.775322359482
+142300  ekin = 140.777532028257 |  erot = 137.746273699892 | edyn = 278.52380572815 | ebond = 48.7142435786128 | eexcv = 0 | estk = -811.096760688851 | ehbond = -339.028976537771 | exstk = -150.848936534867 | ecoaxstk = 0 | edh = 28.9554285849295 | epot = -1223.30500159795 | etot = -944.781195869797
+142400  ekin = 126.723570739655 |  erot = 134.330246867136 | edyn = 261.053817606791 | ebond = 47.0003232266588 | eexcv = 0 | estk = -796.068965811349 | ehbond = -349.476638021482 | exstk = -153.892042611978 | ecoaxstk = 0 | edh = 28.5264848737964 | epot = -1223.91083834435 | etot = -962.857020737562
+142500  ekin = 134.221581452264 |  erot = 141.505435745889 | edyn = 275.727017198153 | ebond = 33.1632564643132 | eexcv = 0 | estk = -805.288210749305 | ehbond = -348.809607743172 | exstk = -145.974820011018 | ecoaxstk = 0 | edh = 28.4683922175997 | epot = -1238.44098982158 | etot = -962.713972623429
+142600  ekin = 134.017126030185 |  erot = 129.786045758556 | edyn = 263.803171788742 | ebond = 42.1745855503663 | eexcv = 0 | estk = -804.396872094376 | ehbond = -342.831035382935 | exstk = -147.660345447096 | ecoaxstk = 0 | edh = 28.3009664904254 | epot = -1224.41270088362 | etot = -960.609529094874
+142700  ekin = 125.032854841918 |  erot = 138.686880591378 | edyn = 263.719735433296 | ebond = 39.9739495184224 | eexcv = 0 | estk = -798.741831536867 | ehbond = -342.417290613849 | exstk = -147.872744000338 | ecoaxstk = 0 | edh = 28.2940838985661 | epot = -1220.76383273407 | etot = -957.044097300769
+142800  ekin = 142.697868936428 |  erot = 130.587422727019 | edyn = 273.285291663447 | ebond = 33.8696103671928 | eexcv = 0 | estk = -804.565619650961 | ehbond = -352.290498303803 | exstk = -154.239953892204 | ecoaxstk = 0 | edh = 28.361062138315 | epot = -1248.86539934146 | etot = -975.580107678012
+142900  ekin = 146.459619985814 |  erot = 140.100527574343 | edyn = 286.560147560157 | ebond = 37.5889274113372 | eexcv = 0 | estk = -820.807402803247 | ehbond = -333.256211837729 | exstk = -144.219648165776 | ecoaxstk = 0 | edh = 28.5096859654897 | epot = -1232.18464942992 | etot = -945.624501869768
+143000  ekin = 151.680888590286 |  erot = 117.888480752095 | edyn = 269.569369342381 | ebond = 44.8012241423345 | eexcv = 0 | estk = -815.524050414311 | ehbond = -355.054565991651 | exstk = -139.749237141769 | ecoaxstk = 0 | edh = 28.4496559621931 | epot = -1237.0769734432 | etot = -967.507604100824
+143100  ekin = 130.528674882137 |  erot = 148.222571027708 | edyn = 278.751245909845 | ebond = 41.1712338541583 | eexcv = 0 | estk = -797.068068813515 | ehbond = -342.827197160791 | exstk = -149.796256016739 | ecoaxstk = 0 | edh = 28.9130209039948 | epot = -1219.60726723289 | etot = -940.856021323047
+143200  ekin = 128.200398564713 |  erot = 143.898880608959 | edyn = 272.099279173672 | ebond = 46.8950147812814 | eexcv = 0 | estk = -822.820160608001 | ehbond = -331.827348576335 | exstk = -143.630565235108 | ecoaxstk = 0 | edh = 29.3896396397552 | epot = -1221.99341999841 | etot = -949.894140824734
+143300  ekin = 127.859703371926 |  erot = 134.497213174593 | edyn = 262.356916546519 | ebond = 45.7478707125798 | eexcv = 0 | estk = -818.676539992398 | ehbond = -322.157418856079 | exstk = -149.638105165466 | ecoaxstk = 0 | edh = 29.3089386920724 | epot = -1215.41525460929 | etot = -953.058338062772
+143400  ekin = 126.692210567921 |  erot = 140.396362388852 | edyn = 267.088572956773 | ebond = 48.3655214848969 | eexcv = 0 | estk = -788.360181438639 | ehbond = -349.412818655994 | exstk = -147.99865233239 | ecoaxstk = 0 | edh = 28.8604471639769 | epot = -1208.54568377815 | etot = -941.457110821375
+143500  ekin = 146.27011061341 |  erot = 130.602591582728 | edyn = 276.872702196139 | ebond = 42.518453292007 | eexcv = 0.12206596413353 | estk = -798.499003478024 | ehbond = -302.956836876747 | exstk = -152.305212082977 | ecoaxstk = 0 | edh = 29.2997543850588 | epot = -1181.82077879655 | etot = -904.94807660041
+143600  ekin = 145.943742638252 |  erot = 140.717382093511 | edyn = 286.661124731763 | ebond = 38.7602600509683 | eexcv = 0.392339202836162 | estk = -815.067004858173 | ehbond = -316.139099212155 | exstk = -143.298808516685 | ecoaxstk = 0 | edh = 29.6025342591449 | epot = -1205.74977907406 | etot = -919.088654342301
+143700  ekin = 130.670933533964 |  erot = 135.955201750536 | edyn = 266.626135284501 | ebond = 47.3100549902966 | eexcv = 0 | estk = -816.418440216212 | ehbond = -343.343682960424 | exstk = -146.52185604677 | ecoaxstk = 0 | edh = 29.0931538425794 | epot = -1229.88077039053 | etot = -963.254635106029
+143800  ekin = 118.949774630792 |  erot = 141.375618575921 | edyn = 260.325393206713 | ebond = 46.4682874666025 | eexcv = 0 | estk = -816.104184272809 | ehbond = -341.222097976528 | exstk = -147.633373460318 | ecoaxstk = 0 | edh = 29.1627806702082 | epot = -1229.32858757284 | etot = -969.003194366131
+143900  ekin = 125.989991927474 |  erot = 136.38205825057 | edyn = 262.372050178044 | ebond = 37.9631744222726 | eexcv = 0 | estk = -829.065316356518 | ehbond = -340.683325255088 | exstk = -138.403294385618 | ecoaxstk = 0 | edh = 29.4151762756139 | epot = -1240.77358529934 | etot = -978.401535121293
+144000  ekin = 140.00209360219 |  erot = 123.071981379801 | edyn = 263.074074981991 | ebond = 35.8485264167575 | eexcv = 0 | estk = -818.840766011933 | ehbond = -315.34804704014 | exstk = -151.794096578552 | ecoaxstk = 0 | edh = 29.8585801876528 | epot = -1220.27580302621 | etot = -957.201728044223
+144100  ekin = 124.493794316397 |  erot = 135.266724764465 | edyn = 259.760519080861 | ebond = 51.8991438474614 | eexcv = 0 | estk = -821.561337341931 | ehbond = -304.888251544398 | exstk = -140.195168602439 | ecoaxstk = 0 | edh = 30.4407813277247 | epot = -1184.30483231358 | etot = -924.54431323272
+144200  ekin = 152.824981076373 |  erot = 121.274106700872 | edyn = 274.099087777245 | ebond = 34.7615260609989 | eexcv = 0 | estk = -844.131768572353 | ehbond = -307.870939877968 | exstk = -134.649611541341 | ecoaxstk = 0 | edh = 30.0769532857425 | epot = -1221.81384064492 | etot = -947.714752867677
+144300  ekin = 127.98149310869 |  erot = 143.113042610849 | edyn = 271.094535719539 | ebond = 42.7628575002578 | eexcv = 0.497753320744513 | estk = -830.526413748665 | ehbond = -323.564086336971 | exstk = -135.600003496056 | ecoaxstk = 0 | edh = 30.0085629232803 | epot = -1216.42132983741 | etot = -945.326794117871
+144400  ekin = 125.766629508731 |  erot = 122.080222971049 | edyn = 247.846852479781 | ebond = 40.7831479882271 | eexcv = 0 | estk = -821.377863952933 | ehbond = -313.40102833199 | exstk = -135.470904367159 | ecoaxstk = 0 | edh = 30.8174628444406 | epot = -1198.64918581941 | etot = -950.802333339634
+144500  ekin = 130.778091865902 |  erot = 136.968818732655 | edyn = 267.746910598557 | ebond = 41.9658971419814 | eexcv = 0 | estk = -834.335873049455 | ehbond = -302.703746776976 | exstk = -137.197299593482 | ecoaxstk = 0 | edh = 30.3228975571253 | epot = -1201.94812472081 | etot = -934.20121412225
+144600  ekin = 133.70998116112 |  erot = 132.393614742447 | edyn = 266.103595903566 | ebond = 30.1525691875677 | eexcv = 0 | estk = -829.740045219213 | ehbond = -303.882525651332 | exstk = -139.192601828374 | ecoaxstk = 0 | edh = 30.0666328396388 | epot = -1212.59597067171 | etot = -946.492374768146
+144700  ekin = 121.550251997246 |  erot = 118.943066277631 | edyn = 240.493318274877 | ebond = 41.8277591663574 | eexcv = 0 | estk = -816.743431819627 | ehbond = -314.370280325068 | exstk = -138.653707085756 | ecoaxstk = 0 | edh = 29.7322889226023 | epot = -1198.20737114149 | etot = -957.714052866615
+144800  ekin = 123.961269755484 |  erot = 131.726588205538 | edyn = 255.687857961022 | ebond = 44.9447659538491 | eexcv = 0 | estk = -832.826783122054 | ehbond = -317.776291791715 | exstk = -130.573121772649 | ecoaxstk = 0 | edh = 29.7661296585801 | epot = -1206.46530107399 | etot = -950.777443112967
+144900  ekin = 146.321039719214 |  erot = 131.145511908327 | edyn = 277.46655162754 | ebond = 43.4578393773981 | eexcv = 0 | estk = -827.771806165171 | ehbond = -310.86497752881 | exstk = -142.171294685203 | ecoaxstk = 0 | edh = 29.3590342817611 | epot = -1207.99120472002 | etot = -930.524653092484
+145000  ekin = 135.580988851898 |  erot = 144.213472529172 | edyn = 279.794461381069 | ebond = 43.8520224007913 | eexcv = 0 | estk = -804.125242840013 | ehbond = -348.61271714933 | exstk = -148.068174827804 | ecoaxstk = 0 | edh = 28.8374253236582 | epot = -1228.1166870927 | etot = -948.322225711628
+145100  ekin = 131.095052341996 |  erot = 126.191184150872 | edyn = 257.286236492868 | ebond = 49.8913618895697 | eexcv = 0 | estk = -807.700452615628 | ehbond = -314.008954330931 | exstk = -151.496588114131 | ecoaxstk = 0 | edh = 29.0625241444939 | epot = -1194.25210902663 | etot = -936.965872533759
+145200  ekin = 129.455910959639 |  erot = 125.465424047356 | edyn = 254.921335006995 | ebond = 43.602268296305 | eexcv = 0 | estk = -825.361408200567 | ehbond = -327.287954580616 | exstk = -139.417176441224 | ecoaxstk = 0 | edh = 29.2578116553491 | epot = -1219.20645927075 | etot = -964.285124263758
+145300  ekin = 137.712135636911 |  erot = 127.033819689689 | edyn = 264.7459553266 | ebond = 36.3669552630232 | eexcv = 0 | estk = -796.262205867308 | ehbond = -332.265832837573 | exstk = -142.123172520348 | ecoaxstk = 0 | edh = 29.1093521542149 | epot = -1205.17490380799 | etot = -940.42894848139
+145400  ekin = 142.572303543768 |  erot = 135.371940853872 | edyn = 277.94424439764 | ebond = 39.6541546803295 | eexcv = 0 | estk = -814.645238943165 | ehbond = -330.924909482398 | exstk = -139.386305652069 | ecoaxstk = 0 | edh = 29.18855061399 | epot = -1216.11374878331 | etot = -938.169504385672
+145500  ekin = 145.263729152437 |  erot = 129.293150036183 | edyn = 274.55687918862 | ebond = 46.3528794597366 | eexcv = 0 | estk = -831.060908920638 | ehbond = -319.639704555747 | exstk = -151.609792361714 | ecoaxstk = 0 | edh = 29.4462240822921 | epot = -1226.51130229607 | etot = -951.954423107449
+145600  ekin = 143.795275695174 |  erot = 140.530854437072 | edyn = 284.326130132246 | ebond = 38.1505645773332 | eexcv = 0 | estk = -812.916928792004 | ehbond = -331.45773852817 | exstk = -143.432693044366 | ecoaxstk = 0 | edh = 29.8350761149807 | epot = -1219.82171967223 | etot = -935.49558953998
+145700  ekin = 136.300741353134 |  erot = 142.736312981812 | edyn = 279.037054334945 | ebond = 47.9934774932047 | eexcv = 0 | estk = -829.093766080405 | ehbond = -325.868404180878 | exstk = -141.695074360443 | ecoaxstk = 0 | edh = 30.2767918224348 | epot = -1218.38697530609 | etot = -939.349920971142
+145800  ekin = 136.835235876436 |  erot = 117.168395293265 | edyn = 254.003631169701 | ebond = 38.1207035386831 | eexcv = 0 | estk = -843.984125246003 | ehbond = -324.173619959717 | exstk = -148.733227645717 | ecoaxstk = 0 | edh = 30.139176237714 | epot = -1248.63109307504 | etot = -994.627461905339
+145900  ekin = 137.694719635408 |  erot = 130.990911065564 | edyn = 268.685630700972 | ebond = 44.0479424831841 | eexcv = 0 | estk = -823.037726112121 | ehbond = -340.989219431093 | exstk = -142.060850506192 | ecoaxstk = 0 | edh = 29.5589417750642 | epot = -1232.48091179116 | etot = -963.795281090186
+146000  ekin = 125.809615576703 |  erot = 116.599911239246 | edyn = 242.409526815949 | ebond = 39.5040945246419 | eexcv = 0 | estk = -841.092175235191 | ehbond = -328.687019988095 | exstk = -140.236378623256 | ecoaxstk = 0 | edh = 30.2301928134956 | epot = -1240.28128650841 | etot = -997.871759692456
+146100  ekin = 138.738439379669 |  erot = 145.467429635166 | edyn = 284.205869014835 | ebond = 40.2248468421116 | eexcv = 0 | estk = -837.240232334057 | ehbond = -321.071766187812 | exstk = -145.99799421556 | ecoaxstk = 0 | edh = 30.0079288343358 | epot = -1234.07721706098 | etot = -949.871348046146
+146200  ekin = 128.346091898684 |  erot = 141.368326277277 | edyn = 269.714418175961 | ebond = 44.5341016047441 | eexcv = 0 | estk = -829.273253236687 | ehbond = -317.445906145136 | exstk = -134.17734691454 | ecoaxstk = 0 | edh = 30.096613038563 | epot = -1206.26579165306 | etot = -936.551373477096
+146300  ekin = 135.147378232647 |  erot = 123.346706829329 | edyn = 258.494085061977 | ebond = 42.5821354429509 | eexcv = 0 | estk = -809.458794779271 | ehbond = -329.929678062874 | exstk = -137.493294891647 | ecoaxstk = 0 | edh = 30.2998830632163 | epot = -1203.99974922762 | etot = -945.505664165648
+146400  ekin = 124.584502450486 |  erot = 128.445491070648 | edyn = 253.029993521134 | ebond = 45.20089363783 | eexcv = 0 | estk = -824.368874252229 | ehbond = -333.989450537246 | exstk = -147.875388756669 | ecoaxstk = 0 | edh = 29.4675524229832 | epot = -1231.56526748533 | etot = -978.535273964197
+146500  ekin = 132.033683594876 |  erot = 143.909997733366 | edyn = 275.943681328242 | ebond = 42.9942434437105 | eexcv = 0 | estk = -830.238373740673 | ehbond = -328.900388442602 | exstk = -129.954703878754 | ecoaxstk = 0 | edh = 29.980400182805 | epot = -1216.11882243551 | etot = -940.175141107271
+146600  ekin = 129.535415219341 |  erot = 124.441507372163 | edyn = 253.976922591505 | ebond = 43.0260594915088 | eexcv = 0 | estk = -826.601052975735 | ehbond = -343.417694939206 | exstk = -134.33028395284 | ecoaxstk = 0 | edh = 29.4371624520213 | epot = -1231.88580992425 | etot = -977.908887332747
+146700  ekin = 139.7962964781 |  erot = 137.047305427649 | edyn = 276.843601905749 | ebond = 51.0349643165548 | eexcv = 0 | estk = -832.630264377217 | ehbond = -338.726331991195 | exstk = -147.711780183626 | ecoaxstk = 0 | edh = 29.7214620987966 | epot = -1238.31195013669 | etot = -961.468348230938
+146800  ekin = 144.836801811132 |  erot = 152.553619362551 | edyn = 297.390421173683 | ebond = 36.1646381324678 | eexcv = 0 | estk = -819.28495159698 | ehbond = -334.627293663048 | exstk = -141.285221380338 | ecoaxstk = 0 | edh = 29.6984688209099 | epot = -1229.33435968699 | etot = -931.943938513305
+146900  ekin = 158.77376758668 |  erot = 136.844067033246 | edyn = 295.617834619925 | ebond = 45.5165501282875 | eexcv = 0 | estk = -831.149143861188 | ehbond = -335.404378592951 | exstk = -134.187912546895 | ecoaxstk = 0 | edh = 29.8070686465817 | epot = -1225.41781622616 | etot = -929.799981606239
+147000  ekin = 146.797027584194 |  erot = 145.755132140284 | edyn = 292.552159724478 | ebond = 51.0979712464681 | eexcv = 0 | estk = -823.173183083868 | ehbond = -323.349578521086 | exstk = -134.689912737552 | ecoaxstk = 0 | edh = 29.6985066182632 | epot = -1200.41619647777 | etot = -907.864036753296
+147100  ekin = 141.89517626218 |  erot = 141.364187068709 | edyn = 283.259363330889 | ebond = 45.5509144948604 | eexcv = 0 | estk = -824.657458159051 | ehbond = -319.85850698527 | exstk = -142.493465610211 | ecoaxstk = 0 | edh = 29.6337504479385 | epot = -1211.82476581173 | etot = -928.565402480843
+147200  ekin = 144.655361947407 |  erot = 135.264749591596 | edyn = 279.920111539002 | ebond = 51.2644471173997 | eexcv = 0 | estk = -802.50266337733 | ehbond = -338.053933218481 | exstk = -137.865405140236 | ecoaxstk = 0 | edh = 29.704538641657 | epot = -1197.45301597699 | etot = -917.532904437988
+147300  ekin = 143.830663218387 |  erot = 134.969203464315 | edyn = 278.799866682702 | ebond = 45.780148944425 | eexcv = 0 | estk = -827.916118867668 | ehbond = -326.056892284789 | exstk = -142.570113510513 | ecoaxstk = 0 | edh = 29.8554771135564 | epot = -1220.90749860499 | etot = -942.107631922285
+147400  ekin = 128.80073917638 |  erot = 131.7323323652 | edyn = 260.533071541579 | ebond = 41.049880014575 | eexcv = 0 | estk = -843.798923882273 | ehbond = -313.064382782325 | exstk = -146.033065517426 | ecoaxstk = 0 | edh = 29.4989165595194 | epot = -1232.34757560793 | etot = -971.81450406635
+147500  ekin = 138.358391473875 |  erot = 120.840557742797 | edyn = 259.198949216672 | ebond = 45.3756505426581 | eexcv = 0 | estk = -838.19206824747 | ehbond = -311.48304531496 | exstk = -140.863720088597 | ecoaxstk = 0 | edh = 29.2570199123455 | epot = -1215.90616319602 | etot = -956.707213979351
+147600  ekin = 131.318604152956 |  erot = 117.586507327651 | edyn = 248.905111480608 | ebond = 44.6751271156318 | eexcv = 0 | estk = -820.230118187854 | ehbond = -335.523885199395 | exstk = -143.450270872424 | ecoaxstk = 0 | edh = 29.0322521576154 | epot = -1225.49689498643 | etot = -976.591783505818
+147700  ekin = 115.198782920641 |  erot = 141.015535076196 | edyn = 256.214317996838 | ebond = 44.0952116242834 | eexcv = 0 | estk = -827.376050613094 | ehbond = -348.79112854522 | exstk = -145.390413393627 | ecoaxstk = 0 | edh = 28.7483807708734 | epot = -1248.71400015678 | etot = -992.499682159947
+147800  ekin = 120.061685894189 |  erot = 127.816969519766 | edyn = 247.878655413954 | ebond = 41.3141799821146 | eexcv = 0 | estk = -824.929749264947 | ehbond = -318.626952421708 | exstk = -146.013859638073 | ecoaxstk = 0 | edh = 29.5502383693723 | epot = -1218.70614297324 | etot = -970.827487559287
+147900  ekin = 143.214573227817 |  erot = 126.941482027192 | edyn = 270.156055255009 | ebond = 45.4563979182946 | eexcv = 0 | estk = -835.758108170758 | ehbond = -342.426843277955 | exstk = -142.283413538919 | ecoaxstk = 0 | edh = 29.8808983437284 | epot = -1245.13106872561 | etot = -974.975013470599
+148000  ekin = 132.494080185926 |  erot = 153.333288657757 | edyn = 285.827368843683 | ebond = 38.8965750842644 | eexcv = 0 | estk = -830.676482965027 | ehbond = -345.685865872847 | exstk = -135.099745724214 | ecoaxstk = 0 | edh = 29.5848074735986 | epot = -1242.98071200423 | etot = -957.153343160543
+148100  ekin = 124.799984251892 |  erot = 125.91920871217 | edyn = 250.719192964062 | ebond = 44.913650917323 | eexcv = 0 | estk = -830.865785429361 | ehbond = -313.880365228225 | exstk = -154.724574417745 | ecoaxstk = 0 | edh = 29.7388053442868 | epot = -1224.81826881372 | etot = -974.09907584966
+148200  ekin = 119.992687099099 |  erot = 136.717188373246 | edyn = 256.709875472345 | ebond = 47.0909915077566 | eexcv = 0 | estk = -848.822624802404 | ehbond = -314.395158018568 | exstk = -146.820650697629 | ecoaxstk = 0 | edh = 30.2023838666235 | epot = -1232.74505814422 | etot = -976.035182671877
+148300  ekin = 131.976761449039 |  erot = 132.63865627441 | edyn = 264.615417723449 | ebond = 38.9555501847765 | eexcv = 0 | estk = -834.711268763055 | ehbond = -322.690801015694 | exstk = -144.502056991896 | ecoaxstk = 0 | edh = 30.0520803643487 | epot = -1232.89649622152 | etot = -968.281078498072
+148400  ekin = 123.749220088705 |  erot = 132.365864776989 | edyn = 256.115084865694 | ebond = 45.3100390549049 | eexcv = 0 | estk = -838.291584794343 | ehbond = -312.715518601181 | exstk = -138.926590216844 | ecoaxstk = 0 | edh = 29.7784912474971 | epot = -1214.84516330997 | etot = -958.730078444271
+148500  ekin = 124.111668601327 |  erot = 123.137167058098 | edyn = 247.248835659425 | ebond = 34.3028960613072 | eexcv = 0 | estk = -823.326855199819 | ehbond = -335.282284772572 | exstk = -132.079813810044 | ecoaxstk = 0 | edh = 30.0811125489593 | epot = -1226.30494517217 | etot = -979.056109512744
+148600  ekin = 121.214007914355 |  erot = 128.851507983798 | edyn = 250.065515898153 | ebond = 41.8236265695217 | eexcv = 0 | estk = -826.323039287745 | ehbond = -338.78126818468 | exstk = -128.188428342768 | ecoaxstk = 0 | edh = 30.042172434603 | epot = -1221.42693681107 | etot = -971.361420912916
+148700  ekin = 120.206665548487 |  erot = 131.257909084987 | edyn = 251.464574633474 | ebond = 37.9991454640203 | eexcv = 0 | estk = -822.654981718335 | ehbond = -334.910156022864 | exstk = -142.691624262512 | ecoaxstk = 0 | edh = 29.9605967774432 | epot = -1232.29701976225 | etot = -980.832445128773
+148800  ekin = 128.445466716739 |  erot = 137.415791494294 | edyn = 265.861258211032 | ebond = 46.414362713689 | eexcv = 0 | estk = -822.624880487844 | ehbond = -321.670261600838 | exstk = -147.512097769169 | ecoaxstk = 0 | edh = 30.1740589914463 | epot = -1215.21881815272 | etot = -949.357559941684
+148900  ekin = 132.264106121569 |  erot = 124.075753914183 | edyn = 256.339860035752 | ebond = 33.8952781707615 | eexcv = 0 | estk = -828.66121227917 | ehbond = -299.295897723053 | exstk = -131.453704107781 | ecoaxstk = 0 | edh = 29.9987511183455 | epot = -1195.5167848209 | etot = -939.176924785145
+149000  ekin = 132.539759954475 |  erot = 148.0744792291 | edyn = 280.614239183574 | ebond = 37.7702025912421 | eexcv = 0 | estk = -839.190282971873 | ehbond = -316.745912912164 | exstk = -148.524876464819 | ecoaxstk = 0 | edh = 29.7906515910089 | epot = -1236.90021816661 | etot = -956.285978983031
+149100  ekin = 124.45060497462 |  erot = 137.413738353344 | edyn = 261.864343327963 | ebond = 39.6884722276268 | eexcv = 0 | estk = -822.012675315325 | ehbond = -336.519910154716 | exstk = -139.454426710292 | ecoaxstk = 0 | edh = 29.9862940501334 | epot = -1228.31224590257 | etot = -966.44790257461
+149200  ekin = 109.425951008434 |  erot = 128.392417843906 | edyn = 237.81836885234 | ebond = 36.9456266561377 | eexcv = 0 | estk = -831.065682090092 | ehbond = -331.762294999392 | exstk = -137.681672796146 | ecoaxstk = 0 | edh = 30.0959076146089 | epot = -1233.46811561488 | etot = -995.649746762543
+149300  ekin = 134.882297636189 |  erot = 126.663164549639 | edyn = 261.545462185828 | ebond = 40.0720742118652 | eexcv = 0 | estk = -831.886190420703 | ehbond = -341.28940053522 | exstk = -146.739693149782 | ecoaxstk = 0 | edh = 29.8929573342698 | epot = -1249.95025255957 | etot = -988.404790373743
+149400  ekin = 129.714383344856 |  erot = 131.811159663602 | edyn = 261.525543008458 | ebond = 33.9861009605629 | eexcv = 0 | estk = -830.147915870079 | ehbond = -333.392106429117 | exstk = -136.036130080842 | ecoaxstk = 0 | edh = 29.5631339536537 | epot = -1236.02691746582 | etot = -974.501374457364
+149500  ekin = 138.177056139041 |  erot = 132.915959461493 | edyn = 271.093015600534 | ebond = 42.2587640248601 | eexcv = 0 | estk = -845.271946448869 | ehbond = -338.613380370928 | exstk = -129.474324542793 | ecoaxstk = 0 | edh = 29.4511067854163 | epot = -1241.64978055231 | etot = -970.556764951779
+149600  ekin = 131.27673303503 |  erot = 116.354290885484 | edyn = 247.631023920514 | ebond = 37.4389650031872 | eexcv = 0 | estk = -836.006000950681 | ehbond = -329.8145793465 | exstk = -137.033292844129 | ecoaxstk = 0 | edh = 29.6676650940102 | epot = -1235.74724304411 | etot = -988.116219123599
+149700  ekin = 126.084217924486 |  erot = 131.475676870473 | edyn = 257.559894794959 | ebond = 41.2437968423941 | eexcv = 0 | estk = -834.945037817838 | ehbond = -320.002623301352 | exstk = -139.320642508187 | ecoaxstk = 0 | edh = 29.3373255889988 | epot = -1223.68718119598 | etot = -966.127286401025
+149800  ekin = 123.315844306289 |  erot = 131.884371655153 | edyn = 255.200215961442 | ebond = 40.9822377884321 | eexcv = 0 | estk = -834.802392239583 | ehbond = -335.662446717509 | exstk = -143.279936317418 | ecoaxstk = 0 | edh = 29.2291095567124 | epot = -1243.53342792937 | etot = -988.333211967923
+149900  ekin = 125.493340736324 |  erot = 122.197860130535 | edyn = 247.691200866859 | ebond = 36.0756349919142 | eexcv = 0 | estk = -844.329694751031 | ehbond = -319.722221644671 | exstk = -142.889681607643 | ecoaxstk = 0 | edh = 29.0420512465776 | epot = -1241.82391176485 | etot = -994.132710897994
+150000  ekin = 117.872921912413 |  erot = 142.967283991757 | edyn = 260.840205904171 | ebond = 39.2757670425391 | eexcv = 0 | estk = -837.302711807987 | ehbond = -324.666146685688 | exstk = -133.350255777402 | ecoaxstk = 0 | edh = 29.0623681952107 | epot = -1226.98097903333 | etot = -966.140773129157
+150100  ekin = 134.753130412466 |  erot = 125.03141330977 | edyn = 259.784543722236 | ebond = 43.4804099216794 | eexcv = 0 | estk = -821.353139802991 | ehbond = -333.639175837367 | exstk = -151.477219229834 | ecoaxstk = 0 | edh = 29.2303023614936 | epot = -1233.75882258702 | etot = -973.974278864783
+150200  ekin = 139.394335887534 |  erot = 138.592084595831 | edyn = 277.986420483366 | ebond = 46.3325317313674 | eexcv = 0 | estk = -826.243443218566 | ehbond = -341.259843983137 | exstk = -146.922784180048 | ecoaxstk = 0 | edh = 29.1603554065154 | epot = -1238.93318424387 | etot = -960.946763760502
+150300  ekin = 146.137854344135 |  erot = 131.60821855998 | edyn = 277.746072904115 | ebond = 44.3216273523905 | eexcv = 0 | estk = -819.185233110856 | ehbond = -326.464973371097 | exstk = -145.332573998217 | ecoaxstk = 0 | edh = 29.2227237665106 | epot = -1217.43842936127 | etot = -939.692356457154
+150400  ekin = 136.024950267185 |  erot = 134.596767222741 | edyn = 270.621717489927 | ebond = 38.2134312872202 | eexcv = 0 | estk = -834.491054427424 | ehbond = -336.561445746391 | exstk = -136.522285298503 | ecoaxstk = 0 | edh = 29.648435044824 | epot = -1239.71291914027 | etot = -969.091201650348
+150500  ekin = 135.85763475269 |  erot = 128.197786346014 | edyn = 264.055421098704 | ebond = 44.6355915098375 | eexcv = 0 | estk = -812.09002419379 | ehbond = -344.911780190746 | exstk = -144.042235736126 | ecoaxstk = 0 | edh = 29.3317219769209 | epot = -1227.0767266339 | etot = -963.0213055352
+150600  ekin = 132.932243386178 |  erot = 131.932696966367 | edyn = 264.864940352546 | ebond = 46.0974729813897 | eexcv = 0 | estk = -825.939558170991 | ehbond = -353.167222378528 | exstk = -144.317444779645 | ecoaxstk = 0 | edh = 29.2777899712958 | epot = -1248.04896237648 | etot = -983.184022023933
+150700  ekin = 125.192192883006 |  erot = 114.541944778669 | edyn = 239.734137661676 | ebond = 40.6423533162868 | eexcv = 0 | estk = -819.69919273774 | ehbond = -345.427051878391 | exstk = -142.266360569531 | ecoaxstk = 0 | edh = 29.2082246297473 | epot = -1237.54202723963 | etot = -997.807889577952
+150800  ekin = 130.806322275765 |  erot = 127.598239958494 | edyn = 258.40456223426 | ebond = 41.1357370220559 | eexcv = 0 | estk = -815.958823247998 | ehbond = -343.463204892675 | exstk = -147.895824556803 | ecoaxstk = 0 | edh = 29.0844819137918 | epot = -1237.09763376163 | etot = -978.693071527369
+150900  ekin = 142.0382604156 |  erot = 134.206685675772 | edyn = 276.244946091372 | ebond = 39.466775074044 | eexcv = 0 | estk = -834.489989502559 | ehbond = -315.856952577087 | exstk = -138.887594294018 | ecoaxstk = 0 | edh = 29.4737347451929 | epot = -1220.29402655443 | etot = -944.049080463055
+151000  ekin = 128.008641775977 |  erot = 140.783167129554 | edyn = 268.791808905532 | ebond = 36.3091048783803 | eexcv = 0 | estk = -833.126299258434 | ehbond = -335.339621716754 | exstk = -142.893819066592 | ecoaxstk = 0 | edh = 29.1784280409734 | epot = -1245.87220712243 | etot = -977.080398216895
+151100  ekin = 139.663362365989 |  erot = 124.354570996162 | edyn = 264.017933362151 | ebond = 41.7375677155195 | eexcv = 0 | estk = -829.72412451135 | ehbond = -324.882175598366 | exstk = -145.230885344584 | ecoaxstk = 0 | edh = 29.1044383835322 | epot = -1228.99517935525 | etot = -964.977245993098
+151200  ekin = 133.63860443688 |  erot = 133.585826553467 | edyn = 267.224430990348 | ebond = 36.995381778904 | eexcv = 0 | estk = -827.107912777511 | ehbond = -322.219611008385 | exstk = -137.299833650984 | ecoaxstk = 0 | edh = 29.6940524394895 | epot = -1219.93792321849 | etot = -952.71349222814
+151300  ekin = 123.74556790518 |  erot = 137.98891808373 | edyn = 261.73448598891 | ebond = 40.5636115287474 | eexcv = 0 | estk = -808.133813054164 | ehbond = -334.130257842626 | exstk = -145.17841761945 | ecoaxstk = 0 | edh = 29.2965661342398 | epot = -1217.58231085325 | etot = -955.847824864343
+151400  ekin = 124.765674047999 |  erot = 123.587931087564 | edyn = 248.353605135563 | ebond = 45.2867424753519 | eexcv = 0 | estk = -824.612531665204 | ehbond = -326.617314861209 | exstk = -154.378464391994 | ecoaxstk = 0 | edh = 29.102490798742 | epot = -1231.21907764431 | etot = -982.86547250875
+151500  ekin = 128.685214312485 |  erot = 120.455583440969 | edyn = 249.140797753455 | ebond = 36.0959209833961 | eexcv = 0 | estk = -815.309283712496 | ehbond = -330.192341315509 | exstk = -145.063995453489 | ecoaxstk = 0 | edh = 28.7069725929564 | epot = -1225.76272690514 | etot = -976.621929151686
+151600  ekin = 133.477448228681 |  erot = 143.113341083593 | edyn = 276.590789312274 | ebond = 36.8668662204225 | eexcv = 0 | estk = -808.877913011083 | ehbond = -326.640923820196 | exstk = -150.807544637811 | ecoaxstk = 0 | edh = 28.8910104692125 | epot = -1220.56850477945 | etot = -943.977715467181
+151700  ekin = 145.665914645371 |  erot = 119.135602968971 | edyn = 264.801517614342 | ebond = 38.6559603159262 | eexcv = 0 | estk = -809.99228244137 | ehbond = -321.568049437592 | exstk = -159.981166172057 | ecoaxstk = 0 | edh = 28.4493436958778 | epot = -1224.43619403921 | etot = -959.634676424872
+151800  ekin = 144.268326529292 |  erot = 132.208593084369 | edyn = 276.476919613661 | ebond = 43.4602801930536 | eexcv = 0 | estk = -795.327530505195 | ehbond = -343.343259930521 | exstk = -149.38091329683 | ecoaxstk = 0 | edh = 28.4423546379673 | epot = -1216.14906890153 | etot = -939.672149287865
+151900  ekin = 142.432093455071 |  erot = 129.841848170598 | edyn = 272.273941625669 | ebond = 43.7835130469674 | eexcv = 0 | estk = -837.282801117312 | ehbond = -333.8391808654 | exstk = -145.590710551288 | ecoaxstk = 0 | edh = 28.9176802089193 | epot = -1244.01149927811 | etot = -971.737557652444
+152000  ekin = 132.86493785318 |  erot = 131.498611417272 | edyn = 264.363549270452 | ebond = 41.8360510114285 | eexcv = 0 | estk = -804.92318986853 | ehbond = -345.753125070858 | exstk = -146.462773382653 | ecoaxstk = 0 | edh = 29.6011036953775 | epot = -1225.70193361523 | etot = -961.338384344783
+152100  ekin = 133.924541752106 |  erot = 126.052415307312 | edyn = 259.976957059417 | ebond = 42.7268398352215 | eexcv = 0 | estk = -809.92093589652 | ehbond = -348.799926233953 | exstk = -141.169121550118 | ecoaxstk = 0 | edh = 29.3113389166956 | epot = -1227.85180492867 | etot = -967.874847869257
+152200  ekin = 131.119622900373 |  erot = 136.800405719071 | edyn = 267.920028619444 | ebond = 39.2665636015808 | eexcv = 0 | estk = -816.446428250739 | ehbond = -310.415204378995 | exstk = -141.372352116698 | ecoaxstk = 0 | edh = 29.1113850034919 | epot = -1199.85603614136 | etot = -931.936007521915
+152300  ekin = 154.146529126313 |  erot = 135.126042073361 | edyn = 289.272571199674 | ebond = 36.1044940783861 | eexcv = 0 | estk = -828.445973931707 | ehbond = -339.641835516819 | exstk = -135.666147779822 | ecoaxstk = 0 | edh = 28.7748713211774 | epot = -1238.87459182878 | etot = -949.602020629111
+152400  ekin = 134.869162875176 |  erot = 139.738216027857 | edyn = 274.607378903034 | ebond = 40.8450423853889 | eexcv = 0 | estk = -821.25471299505 | ehbond = -318.141820287314 | exstk = -142.76781399347 | ecoaxstk = 0 | edh = 28.9923889509713 | epot = -1212.32691593947 | etot = -937.71953703644
+152500  ekin = 138.123928158145 |  erot = 120.509696318853 | edyn = 258.633624476998 | ebond = 48.1992557952198 | eexcv = 0 | estk = -818.264283848471 | ehbond = -346.561536755812 | exstk = -134.270940478745 | ecoaxstk = 0 | edh = 29.5035892356271 | epot = -1221.39391605218 | etot = -962.760291575183
+152600  ekin = 133.782327424901 |  erot = 129.808925748927 | edyn = 263.591253173828 | ebond = 52.1837590268556 | eexcv = 0 | estk = -821.431112456855 | ehbond = -337.783130451686 | exstk = -148.578307502083 | ecoaxstk = 0 | edh = 30.1296306896646 | epot = -1225.4791606941 | etot = -961.887907520276
+152700  ekin = 136.549374363 |  erot = 117.167200129493 | edyn = 253.716574492494 | ebond = 42.7438488918633 | eexcv = 0 | estk = -844.443402442094 | ehbond = -328.777873313384 | exstk = -136.112499745123 | ecoaxstk = 0 | edh = 29.8675703107176 | epot = -1236.72235629802 | etot = -983.005781805526
+152800  ekin = 137.066007565454 |  erot = 139.614470700877 | edyn = 276.680478266331 | ebond = 43.9841659630782 | eexcv = 0 | estk = -839.731315474778 | ehbond = -344.336298226812 | exstk = -142.9583279135 | ecoaxstk = 0 | edh = 30.0389844780031 | epot = -1253.00279117401 | etot = -976.322312907678
+152900  ekin = 125.30184245925 |  erot = 137.022120244978 | edyn = 262.323962704227 | ebond = 40.7419290648465 | eexcv = 0 | estk = -810.126703257172 | ehbond = -340.378320027335 | exstk = -146.269769929898 | ecoaxstk = 0 | edh = 29.4463129850369 | epot = -1226.58655116452 | etot = -964.262588460296
+153000  ekin = 116.58640070216 |  erot = 129.68317074542 | edyn = 246.269571447579 | ebond = 36.2944924806593 | eexcv = 0 | estk = -841.722540202553 | ehbond = -346.305052599893 | exstk = -141.113496423526 | ecoaxstk = 0 | edh = 29.4818335761048 | epot = -1263.36476316921 | etot = -1017.09519172163
+153100  ekin = 117.879509631301 |  erot = 134.180301848871 | edyn = 252.059811480172 | ebond = 33.4019813785106 | eexcv = 0 | estk = -826.017657695145 | ehbond = -360.159465321516 | exstk = -140.619425359435 | ecoaxstk = 0 | edh = 29.483214534705 | epot = -1263.91135246288 | etot = -1011.85154098271
+153200  ekin = 129.597233702971 |  erot = 118.648006174664 | edyn = 248.245239877635 | ebond = 47.1928846089956 | eexcv = 0 | estk = -822.785867560333 | ehbond = -336.541633210311 | exstk = -141.352636600382 | ecoaxstk = 0 | edh = 29.7239783666111 | epot = -1223.76327439542 | etot = -975.518034517784
+153300  ekin = 122.09770155871 |  erot = 126.843413887058 | edyn = 248.941115445768 | ebond = 39.9666961605046 | eexcv = 0 | estk = -822.940627020795 | ehbond = -336.254591706996 | exstk = -138.613833468616 | ecoaxstk = 0 | edh = 29.5217369870555 | epot = -1228.32061904885 | etot = -979.379503603079
+153400  ekin = 147.083331719702 |  erot = 119.483529059766 | edyn = 266.566860779468 | ebond = 37.6948877144696 | eexcv = 0 | estk = -822.327092090939 | ehbond = -313.568901658294 | exstk = -141.237382115494 | ecoaxstk = 0 | edh = 29.1173193825582 | epot = -1210.3211687677 | etot = -943.754307988231
+153500  ekin = 124.974704999581 |  erot = 144.013088047224 | edyn = 268.987793046804 | ebond = 39.4587263666812 | eexcv = 0 | estk = -816.977941913816 | ehbond = -314.08360783655 | exstk = -145.441185094008 | ecoaxstk = 0 | edh = 29.3277380934575 | epot = -1207.71627038424 | etot = -938.728477337431
+153600  ekin = 150.691335134287 |  erot = 131.922452287065 | edyn = 282.613787421352 | ebond = 40.4849245563179 | eexcv = 0 | estk = -811.926708552807 | ehbond = -357.640829548168 | exstk = -141.444079042081 | ecoaxstk = 0 | edh = 29.0501914255831 | epot = -1241.47650116115 | etot = -958.862713739802
+153700  ekin = 118.31647350414 |  erot = 151.181149667588 | edyn = 269.497623171728 | ebond = 36.1639359584363 | eexcv = 0 | estk = -848.914104543794 | ehbond = -314.356378810159 | exstk = -135.813664074642 | ecoaxstk = 0 | edh = 29.0742332515011 | epot = -1233.84597821866 | etot = -964.348355046929
+153800  ekin = 132.305038129474 |  erot = 145.568262409277 | edyn = 277.873300538751 | ebond = 31.6627648960068 | eexcv = 0 | estk = -819.744024892414 | ehbond = -330.50317603331 | exstk = -141.814275917151 | ecoaxstk = 0 | edh = 28.849948967977 | epot = -1231.54876297889 | etot = -953.67546244014
+153900  ekin = 118.668081502643 |  erot = 126.35514830993 | edyn = 245.023229812573 | ebond = 43.5097586536903 | eexcv = 0 | estk = -811.521313620306 | ehbond = -348.984317760136 | exstk = -144.122150733527 | ecoaxstk = 0 | edh = 28.903864900252 | epot = -1232.21415856003 | etot = -987.190928747454
+154000  ekin = 131.834206991923 |  erot = 131.372122455876 | edyn = 263.206329447798 | ebond = 47.9752725145633 | eexcv = 0 | estk = -831.586562200966 | ehbond = -328.863454668729 | exstk = -148.145628635778 | ecoaxstk = 0 | edh = 29.4310031723661 | epot = -1231.18936981854 | etot = -967.983040370745
+154100  ekin = 127.175793275123 |  erot = 124.402392791262 | edyn = 251.578186066385 | ebond = 48.2086681491765 | eexcv = 0 | estk = -824.91952926082 | ehbond = -333.32788819932 | exstk = -140.258679669847 | ecoaxstk = 0 | edh = 29.02007343696 | epot = -1221.27735554385 | etot = -969.699169477467
+154200  ekin = 141.897369085336 |  erot = 147.092351900363 | edyn = 288.989720985699 | ebond = 40.8075980414391 | eexcv = 0 | estk = -808.361151794956 | ehbond = -335.527256418352 | exstk = -145.652438939439 | ecoaxstk = 0 | edh = 28.6639561724682 | epot = -1220.06929293884 | etot = -931.07957195314
+154300  ekin = 138.351363865542 |  erot = 138.053073621484 | edyn = 276.404437487025 | ebond = 36.8661334801872 | eexcv = 0 | estk = -817.644668172905 | ehbond = -324.431556269435 | exstk = -151.604230309642 | ecoaxstk = 0 | edh = 28.6228213215206 | epot = -1228.19149995027 | etot = -951.787062463249
+154400  ekin = 145.528845015799 |  erot = 128.338305954123 | edyn = 273.867150969922 | ebond = 39.5379097791808 | eexcv = 0 | estk = -819.662439762973 | ehbond = -325.556460564203 | exstk = -140.363939527129 | ecoaxstk = 0 | edh = 28.4860384139725 | epot = -1217.55889166115 | etot = -943.69174069123
+154500  ekin = 133.288825111729 |  erot = 146.98730369264 | edyn = 280.276128804369 | ebond = 46.0611670380028 | eexcv = 0 | estk = -822.459162056904 | ehbond = -332.379709624811 | exstk = -147.48462901353 | ecoaxstk = 0 | edh = 28.2425988014649 | epot = -1228.01973485578 | etot = -947.743606051408
+154600  ekin = 139.569491203151 |  erot = 136.44434219704 | edyn = 276.013833400191 | ebond = 51.328975646163 | eexcv = 0 | estk = -843.287788678999 | ehbond = -327.02960621106 | exstk = -148.217379644187 | ecoaxstk = 0 | edh = 28.7549920546177 | epot = -1238.45080683346 | etot = -962.436973433274
+154700  ekin = 142.342931405374 |  erot = 126.92346992367 | edyn = 269.266401329044 | ebond = 39.3170062032848 | eexcv = 0 | estk = -816.371953806772 | ehbond = -326.885114517857 | exstk = -147.951924537056 | ecoaxstk = 0 | edh = 28.8788827602676 | epot = -1223.01310389813 | etot = -953.746702569089
+154800  ekin = 144.446043977443 |  erot = 131.23115189851 | edyn = 275.677195875953 | ebond = 37.1051238595293 | eexcv = 0 | estk = -808.376380566891 | ehbond = -321.879577529001 | exstk = -147.841941883957 | ecoaxstk = 0 | edh = 28.8749900017468 | epot = -1212.11778611857 | etot = -936.44059024262
+154900  ekin = 134.766746302469 |  erot = 135.308601011442 | edyn = 270.075347313911 | ebond = 41.0281761734478 | eexcv = 0 | estk = -827.122990831073 | ehbond = -318.240837287513 | exstk = -138.450676134308 | ecoaxstk = 0 | edh = 29.3638168606035 | epot = -1213.42251121884 | etot = -943.347163904931
+155000  ekin = 137.172274215789 |  erot = 127.509601143456 | edyn = 264.681875359244 | ebond = 35.07749834369 | eexcv = 0 | estk = -819.459654563011 | ehbond = -321.714485849332 | exstk = -131.565267445736 | ecoaxstk = 0 | edh = 30.0066605063982 | epot = -1207.65524900799 | etot = -942.973373648747
+155100  ekin = 145.111143623303 |  erot = 141.185304461654 | edyn = 286.296448084956 | ebond = 43.6207549184542 | eexcv = 0 | estk = -832.571983780304 | ehbond = -313.814540859926 | exstk = -143.580186856509 | ecoaxstk = 0 | edh = 30.0105760638547 | epot = -1216.33538051443 | etot = -930.038932429474
+155200  ekin = 125.416390157503 |  erot = 133.980718467583 | edyn = 259.397108625086 | ebond = 46.0301353839431 | eexcv = 0 | estk = -835.877889496214 | ehbond = -303.994536941415 | exstk = -139.991163342845 | ecoaxstk = 0 | edh = 30.5820710613915 | epot = -1203.25138333514 | etot = -943.854274710054
+155300  ekin = 140.758913262729 |  erot = 134.191216463837 | edyn = 274.950129726566 | ebond = 43.2669752149021 | eexcv = 0 | estk = -839.072968459057 | ehbond = -318.983054767799 | exstk = -128.505074465244 | ecoaxstk = 0 | edh = 30.6213886116157 | epot = -1212.67273386558 | etot = -937.722604139016
+155400  ekin = 147.328360691844 |  erot = 124.40574743694 | edyn = 271.734108128783 | ebond = 50.4398819493046 | eexcv = 0 | estk = -821.391575922519 | ehbond = -318.629015479515 | exstk = -137.908300481789 | ecoaxstk = 0 | edh = 30.6282587323137 | epot = -1196.86075120221 | etot = -925.126643073422
+155500  ekin = 138.694595960968 |  erot = 142.084076210161 | edyn = 280.778672171129 | ebond = 44.0169458468799 | eexcv = 0 | estk = -820.803758996743 | ehbond = -329.299124520937 | exstk = -140.286819973194 | ecoaxstk = 0 | edh = 30.2261280233763 | epot = -1216.14662962062 | etot = -935.367957449488
+155600  ekin = 121.483599172541 |  erot = 134.176889547767 | edyn = 255.660488720308 | ebond = 35.0740830774214 | eexcv = 0 | estk = -853.284318629685 | ehbond = -303.319253569857 | exstk = -137.737703737179 | ecoaxstk = 0 | edh = 30.5898967175361 | epot = -1228.67729614176 | etot = -973.016807421457
+155700  ekin = 126.769300189747 |  erot = 121.935351899582 | edyn = 248.704652089328 | ebond = 43.582143341 | eexcv = 0 | estk = -828.164910150717 | ehbond = -323.765514423263 | exstk = -140.819501127516 | ecoaxstk = 0 | edh = 30.5736437189156 | epot = -1218.59413864158 | etot = -969.889486552251
+155800  ekin = 125.476784458968 |  erot = 125.397920286642 | edyn = 250.874704745609 | ebond = 45.6331620032123 | eexcv = 0 | estk = -825.557602973178 | ehbond = -336.882294139795 | exstk = -135.273149460939 | ecoaxstk = 0 | edh = 30.4761645853186 | epot = -1221.60371998538 | etot = -970.729015239771
+155900  ekin = 144.589382568792 |  erot = 129.43418527669 | edyn = 274.023567845482 | ebond = 49.6959131151678 | eexcv = 0 | estk = -825.914912257274 | ehbond = -323.843818367069 | exstk = -136.208436113063 | ecoaxstk = 0 | edh = 29.8584289760995 | epot = -1206.41282464614 | etot = -932.389256800656
+156000  ekin = 126.849213642251 |  erot = 130.172869565512 | edyn = 257.022083207763 | ebond = 39.1861571436987 | eexcv = 0 | estk = -827.340589248684 | ehbond = -307.728918774034 | exstk = -135.576419421076 | ecoaxstk = 0 | edh = 30.0490804606267 | epot = -1201.41068983947 | etot = -944.388606631706
+156100  ekin = 130.106108691429 |  erot = 130.251174456818 | edyn = 260.357283148247 | ebond = 39.6136772965295 | eexcv = 0 | estk = -825.250743698461 | ehbond = -312.639614254794 | exstk = -133.597957876097 | ecoaxstk = 0 | edh = 29.5912762626209 | epot = -1202.2833622702 | etot = -941.926079121955
+156200  ekin = 122.440403034336 |  erot = 144.224897287556 | edyn = 266.665300321892 | ebond = 36.6280321121545 | eexcv = 0 | estk = -818.55324567039 | ehbond = -329.903320097068 | exstk = -142.01011592289 | ecoaxstk = 0 | edh = 29.3885343689387 | epot = -1224.45011520925 | etot = -957.784814887363
+156300  ekin = 126.745682828989 |  erot = 129.032239255023 | edyn = 255.777922084011 | ebond = 32.5232307249194 | eexcv = 0 | estk = -821.065340970536 | ehbond = -324.055028037359 | exstk = -141.484871376286 | ecoaxstk = 0 | edh = 29.1657101872957 | epot = -1224.91629947197 | etot = -969.138377387955
+156400  ekin = 134.847187609593 |  erot = 126.0604548565 | edyn = 260.907642466093 | ebond = 33.8753013724933 | eexcv = 0 | estk = -841.920099930647 | ehbond = -331.399526927941 | exstk = -137.33920113544 | ecoaxstk = 0 | edh = 29.204855250831 | epot = -1247.5786713707 | etot = -986.67102890461
+156500  ekin = 129.406698482609 |  erot = 134.483810375152 | edyn = 263.890508857761 | ebond = 36.9822545937207 | eexcv = 0 | estk = -820.550392165009 | ehbond = -322.440182882516 | exstk = -135.738897410012 | ecoaxstk = 0 | edh = 29.5204469274006 | epot = -1212.22677093642 | etot = -948.336262078655
+156600  ekin = 143.964519958561 |  erot = 121.625254682939 | edyn = 265.5897746415 | ebond = 39.6756293146837 | eexcv = 0 | estk = -829.524244232235 | ehbond = -326.172076223213 | exstk = -135.268471078931 | ecoaxstk = 0 | edh = 29.9555375771587 | epot = -1221.33362464254 | etot = -955.743850001037
+156700  ekin = 126.787821306725 |  erot = 125.326782775686 | edyn = 252.114604082411 | ebond = 36.7119999686139 | eexcv = 0 | estk = -823.42490600015 | ehbond = -323.22783584395 | exstk = -139.41852133037 | ecoaxstk = 0 | edh = 29.5416252769566 | epot = -1219.8176379289 | etot = -967.703033846489
+156800  ekin = 131.394063579685 |  erot = 137.009746757239 | edyn = 268.403810336924 | ebond = 53.9770245411341 | eexcv = 0 | estk = -847.890065169389 | ehbond = -321.661750438112 | exstk = -132.674963544968 | ecoaxstk = 0 | edh = 30.0387969234713 | epot = -1218.21095768786 | etot = -949.80714735094
+156900  ekin = 128.752706662623 |  erot = 131.023713395128 | edyn = 259.77642005775 | ebond = 48.6580841758849 | eexcv = 0 | estk = -823.418743006107 | ehbond = -326.902988522044 | exstk = -134.463584009574 | ecoaxstk = 0 | edh = 30.2526031442706 | epot = -1205.87462821757 | etot = -946.098208159819
+157000  ekin = 128.20721464401 |  erot = 135.637461305849 | edyn = 263.844675949859 | ebond = 45.7177573598044 | eexcv = 0 | estk = -825.679126676098 | ehbond = -316.616433058463 | exstk = -147.663895271371 | ecoaxstk = 0 | edh = 29.7441949141703 | epot = -1214.49750273196 | etot = -950.652826782098
+157100  ekin = 140.982854859693 |  erot = 137.110637545654 | edyn = 278.093492405347 | ebond = 37.7943524659445 | eexcv = 0 | estk = -842.33657475644 | ehbond = -320.95510467757 | exstk = -139.490189676182 | ecoaxstk = 0 | edh = 29.9121489183953 | epot = -1235.07536772585 | etot = -956.981875320504
+157200  ekin = 134.529023688452 |  erot = 138.436362557066 | edyn = 272.965386245518 | ebond = 41.5935599901827 | eexcv = 0 | estk = -837.66394126714 | ehbond = -333.731975599238 | exstk = -146.240238025006 | ecoaxstk = 0 | edh = 29.7203517310091 | epot = -1246.32224317019 | etot = -973.356856924674
+157300  ekin = 119.398153842763 |  erot = 128.201468940591 | edyn = 247.599622783354 | ebond = 35.8982661663772 | eexcv = 0 | estk = -838.603443783046 | ehbond = -323.086464291238 | exstk = -141.071302005712 | ecoaxstk = 0 | edh = 29.3263721299482 | epot = -1237.53657178367 | etot = -989.936949000317
+157400  ekin = 130.170253223185 |  erot = 137.682480571125 | edyn = 267.85273379431 | ebond = 38.8394241234602 | eexcv = 0 | estk = -827.253891997616 | ehbond = -325.707698165127 | exstk = -145.615956574593 | ecoaxstk = 0 | edh = 29.3046703573188 | epot = -1230.43345225656 | etot = -962.580718462246
+157500  ekin = 141.675215709582 |  erot = 140.031027396457 | edyn = 281.70624310604 | ebond = 40.0234588308234 | eexcv = 0 | estk = -840.776588093503 | ehbond = -329.946876157649 | exstk = -128.954722691076 | ecoaxstk = 0 | edh = 29.5087202147381 | epot = -1230.14600789667 | etot = -948.439764790627
+157600  ekin = 152.583085411505 |  erot = 150.606811697715 | edyn = 303.189897109219 | ebond = 42.1522525303491 | eexcv = 0 | estk = -819.312763876542 | ehbond = -317.638198671829 | exstk = -148.663311062541 | ecoaxstk = 0 | edh = 29.2212141057688 | epot = -1214.24080697479 | etot = -911.050909865576
+157700  ekin = 130.674998098337 |  erot = 138.28087478888 | edyn = 268.955872887217 | ebond = 40.220924005043 | eexcv = 0 | estk = -844.085099187899 | ehbond = -314.494286169061 | exstk = -139.024317579322 | ecoaxstk = 0 | edh = 29.4081313439637 | epot = -1227.97464758727 | etot = -959.018774700058
+157800  ekin = 130.008824127449 |  erot = 131.863116427449 | edyn = 261.871940554897 | ebond = 40.3156315386232 | eexcv = 0 | estk = -825.853991292021 | ehbond = -328.578881880454 | exstk = -149.344758275985 | ecoaxstk = 0 | edh = 28.8005592366333 | epot = -1234.6614406732 | etot = -972.789500118306
+157900  ekin = 138.780776598756 |  erot = 136.074096947691 | edyn = 274.854873546447 | ebond = 46.3693451550771 | eexcv = 0 | estk = -821.172275653129 | ehbond = -334.923658410809 | exstk = -156.427977252274 | ecoaxstk = 0 | edh = 28.6688937469184 | epot = -1237.48567241422 | etot = -962.630798867769
+158000  ekin = 127.842726710552 |  erot = 120.212993187157 | edyn = 248.055719897709 | ebond = 41.7043761395257 | eexcv = 0 | estk = -818.548434252221 | ehbond = -326.097407258878 | exstk = -149.492924973632 | ecoaxstk = 0 | edh = 29.2150692370738 | epot = -1223.21932110813 | etot = -975.163601210423
+158100  ekin = 125.931190138532 |  erot = 124.336527847742 | edyn = 250.267717986274 | ebond = 48.5028767552852 | eexcv = 0 | estk = -833.410021364666 | ehbond = -330.890067924337 | exstk = -142.980493245977 | ecoaxstk = 0 | edh = 28.9456385993656 | epot = -1229.83206718033 | etot = -979.564349194054
+158200  ekin = 132.861890694537 |  erot = 113.495191310448 | edyn = 246.357082004984 | ebond = 48.5794950157061 | eexcv = 0 | estk = -793.570662509603 | ehbond = -338.384403375889 | exstk = -151.307395186936 | ecoaxstk = 0 | edh = 28.4092628227592 | epot = -1206.27370323396 | etot = -959.916621228979
+158300  ekin = 137.817967481265 |  erot = 116.005562536381 | edyn = 253.823530017645 | ebond = 46.1244666752551 | eexcv = 0 | estk = -809.057036989861 | ehbond = -342.086356961033 | exstk = -145.646115238578 | ecoaxstk = 0 | edh = 28.4990119194363 | epot = -1222.16603059478 | etot = -968.342500577135
+158400  ekin = 127.753182814128 |  erot = 152.585266503413 | edyn = 280.338449317541 | ebond = 39.1304147917367 | eexcv = 0 | estk = -817.53515779726 | ehbond = -334.266270037546 | exstk = -147.188448740392 | ecoaxstk = 0 | edh = 28.4547745545635 | epot = -1231.4046872289 | etot = -951.066237911357
+158500  ekin = 134.831371600482 |  erot = 150.075128530947 | edyn = 284.906500131429 | ebond = 41.8262884591352 | eexcv = 0 | estk = -806.313389233034 | ehbond = -349.902007658531 | exstk = -142.843321333074 | ecoaxstk = 0 | edh = 28.4282911856181 | epot = -1228.80413857989 | etot = -943.897638448458
+158600  ekin = 133.433374142325 |  erot = 149.315081158572 | edyn = 282.748455300897 | ebond = 34.3727706709805 | eexcv = 0 | estk = -813.131794267017 | ehbond = -319.351250648709 | exstk = -150.403612458803 | ecoaxstk = 0 | edh = 28.616532232194 | epot = -1219.89735447135 | etot = -937.148899170457
+158700  ekin = 134.07763278893 |  erot = 159.100730076914 | edyn = 293.178362865843 | ebond = 40.9295623110402 | eexcv = 0 | estk = -809.101540425345 | ehbond = -332.453580803696 | exstk = -151.816529893505 | ecoaxstk = 0 | edh = 27.8995870620159 | epot = -1224.54250174949 | etot = -931.364138883646
+158800  ekin = 138.633056392784 |  erot = 128.365508569514 | edyn = 266.998564962298 | ebond = 42.7622468503118 | eexcv = 0 | estk = -814.27844222202 | ehbond = -349.048539670494 | exstk = -146.51703483562 | ecoaxstk = 0 | edh = 27.7480024036318 | epot = -1239.33376747419 | etot = -972.335202511891
+158900  ekin = 124.595155105257 |  erot = 119.286395622247 | edyn = 243.881550727504 | ebond = 37.1783069704204 | eexcv = 0 | estk = -799.940923533338 | ehbond = -308.346177588507 | exstk = -151.461757051338 | ecoaxstk = 0 | edh = 28.726005090156 | epot = -1193.84454611261 | etot = -949.962995385102
+159000  ekin = 138.466800106943 |  erot = 134.652223631528 | edyn = 273.119023738471 | ebond = 29.8936281358318 | eexcv = 0 | estk = -821.303699541261 | ehbond = -330.489649438953 | exstk = -159.536392398777 | ecoaxstk = 0 | edh = 28.8175505333323 | epot = -1252.61856270983 | etot = -979.499538971356
+159100  ekin = 137.080582555351 |  erot = 146.447777055452 | edyn = 283.528359610803 | ebond = 42.4216914974822 | eexcv = 0 | estk = -827.424197000259 | ehbond = -325.226727349071 | exstk = -152.916028575092 | ecoaxstk = 0 | edh = 28.9097481864562 | epot = -1234.23551324048 | etot = -950.70715362968
+159200  ekin = 140.995688145818 |  erot = 140.885930610545 | edyn = 281.881618756363 | ebond = 43.6400713276876 | eexcv = 0 | estk = -812.064181911242 | ehbond = -335.891181650648 | exstk = -141.051926023055 | ecoaxstk = 0 | edh = 28.6433422405688 | epot = -1216.72387601669 | etot = -934.842257260325
+159300  ekin = 132.132851174703 |  erot = 142.623143084474 | edyn = 274.755994259176 | ebond = 45.4039633708643 | eexcv = 0 | estk = -806.840276906092 | ehbond = -343.096840446311 | exstk = -149.048702248002 | ecoaxstk = 0 | edh = 28.7273409849695 | epot = -1224.85451524457 | etot = -950.098520985396
+159400  ekin = 142.610820348476 |  erot = 131.845482802883 | edyn = 274.456303151359 | ebond = 44.0849132154942 | eexcv = 0 | estk = -813.55981815314 | ehbond = -352.696329585635 | exstk = -154.126042183589 | ecoaxstk = 0 | edh = 28.7937098724878 | epot = -1247.50356683438 | etot = -973.047263683023
+159500  ekin = 139.223612380654 |  erot = 140.728718251416 | edyn = 279.952330632071 | ebond = 44.5821717634199 | eexcv = 0 | estk = -830.35185312722 | ehbond = -341.970427736819 | exstk = -145.204253102718 | ecoaxstk = 0 | edh = 28.8048163223811 | epot = -1244.13954588096 | etot = -964.187215248886
+159600  ekin = 128.811350275779 |  erot = 129.095026879029 | edyn = 257.906377154809 | ebond = 34.1904163983358 | eexcv = 0 | estk = -797.192437890476 | ehbond = -330.62489934878 | exstk = -146.391329325662 | ecoaxstk = 0 | edh = 29.2307349238706 | epot = -1210.78751524271 | etot = -952.881138087904
+159700  ekin = 132.436320040389 |  erot = 135.190021454419 | edyn = 267.626341494808 | ebond = 41.0877980095212 | eexcv = 0 | estk = -811.841237807203 | ehbond = -323.72966597957 | exstk = -153.996929644616 | ecoaxstk = 0 | edh = 28.7770414299247 | epot = -1219.70299399194 | etot = -952.076652497135
+159800  ekin = 145.524866208191 |  erot = 133.354753705105 | edyn = 278.879619913297 | ebond = 39.0337848055081 | eexcv = 0 | estk = -812.500965129813 | ehbond = -368.506235148786 | exstk = -143.329600327538 | ecoaxstk = 0 | edh = 29.2302572714061 | epot = -1256.07275852922 | etot = -977.193138615926
+159900  ekin = 119.209322218929 |  erot = 119.696783068206 | edyn = 238.906105287135 | ebond = 36.4490715522031 | eexcv = 0 | estk = -812.527412590639 | ehbond = -345.189078257409 | exstk = -131.430413944423 | ecoaxstk = 0 | edh = 30.0455497130136 | epot = -1222.65228352725 | etot = -983.746178240119
+160000  ekin = 123.594208968513 |  erot = 139.39929123661 | edyn = 262.993500205123 | ebond = 48.3605605303744 | eexcv = 0 | estk = -823.432542306514 | ehbond = -332.991517319363 | exstk = -137.620040029145 | ecoaxstk = 0 | edh = 30.3567748872016 | epot = -1215.32676423745 | etot = -952.333264032324
+160100  ekin = 130.753539284561 |  erot = 129.37012030866 | edyn = 260.123659593221 | ebond = 44.4835484770364 | eexcv = 0 | estk = -804.081167572526 | ehbond = -334.911277524512 | exstk = -145.370688967188 | ecoaxstk = 0 | edh = 30.2759609593754 | epot = -1209.60362462781 | etot = -949.479965034593
+160200  ekin = 140.517538587733 |  erot = 137.761684988772 | edyn = 278.279223576505 | ebond = 50.1248974524848 | eexcv = 0 | estk = -818.474783847035 | ehbond = -350.645529397007 | exstk = -141.036162380008 | ecoaxstk = 0 | edh = 29.9154804829365 | epot = -1230.11609768863 | etot = -951.836874112123
+160300  ekin = 145.000625919011 |  erot = 117.535385282474 | edyn = 262.536011201485 | ebond = 31.3604090756048 | eexcv = 0 | estk = -816.480076077727 | ehbond = -322.913921482584 | exstk = -145.679070988005 | ecoaxstk = 0 | edh = 29.7869684566884 | epot = -1223.92569101602 | etot = -961.389679814537
+160400  ekin = 136.609956379206 |  erot = 121.098287212093 | edyn = 257.708243591299 | ebond = 45.3290922860914 | eexcv = 0 | estk = -806.942798080352 | ehbond = -342.974318468599 | exstk = -142.658754964046 | ecoaxstk = 0 | edh = 30.2473769461474 | epot = -1216.99940228076 | etot = -959.291158689459
+160500  ekin = 135.242113944258 |  erot = 142.050188624868 | edyn = 277.292302569126 | ebond = 34.5844322246519 | eexcv = 0 | estk = -819.750708161141 | ehbond = -327.394333778151 | exstk = -143.793296233758 | ecoaxstk = 0 | edh = 30.5779785121735 | epot = -1225.77592743623 | etot = -948.483624867099
+160600  ekin = 126.443783238076 |  erot = 157.498881808721 | edyn = 283.942665046797 | ebond = 41.3234415080208 | eexcv = 0 | estk = -820.139772241126 | ehbond = -338.376921911492 | exstk = -129.076520352325 | ecoaxstk = 0 | edh = 31.1415655903057 | epot = -1215.12820740662 | etot = -931.18554235982
+160700  ekin = 137.997358981269 |  erot = 131.719662428051 | edyn = 269.71702140932 | ebond = 46.5578830907223 | eexcv = 0 | estk = -835.463066573808 | ehbond = -303.919476136506 | exstk = -143.177557237223 | ecoaxstk = 0 | edh = 31.2819161583055 | epot = -1204.72030069851 | etot = -935.003279289189
+160800  ekin = 143.300487424668 |  erot = 140.778512574355 | edyn = 284.078999999023 | ebond = 45.2931749740664 | eexcv = 0 | estk = -833.107088144331 | ehbond = -330.016885046185 | exstk = -133.929834410046 | ecoaxstk = 0 | edh = 30.5018543773724 | epot = -1221.25877824912 | etot = -937.179778250101
+160900  ekin = 130.602226011308 |  erot = 141.88860114554 | edyn = 272.490827156848 | ebond = 38.4545437826433 | eexcv = 0 | estk = -823.385946236971 | ehbond = -339.8736608718 | exstk = -138.238729778542 | ecoaxstk = 0 | edh = 30.8341219820938 | epot = -1232.20967112258 | etot = -959.718843965728
+161000  ekin = 134.529152058723 |  erot = 133.429835283001 | edyn = 267.958987341724 | ebond = 40.9366926180784 | eexcv = 0 | estk = -837.992452623552 | ehbond = -319.766789656191 | exstk = -148.010757885786 | ecoaxstk = 0 | edh = 30.9931555847895 | epot = -1233.84015196266 | etot = -965.881164620937
+161100  ekin = 123.149637899368 |  erot = 150.850975251349 | edyn = 274.000613150718 | ebond = 48.6282658491559 | eexcv = 0 | estk = -839.247344999064 | ehbond = -310.052844436705 | exstk = -139.52890902345 | ecoaxstk = 0 | edh = 30.8125766749275 | epot = -1209.38825593514 | etot = -935.387642784418
+161200  ekin = 134.793965757151 |  erot = 138.228891632949 | edyn = 273.0228573901 | ebond = 47.6937934001726 | eexcv = 0 | estk = -839.936987984756 | ehbond = -347.896904680458 | exstk = -126.870036526997 | ecoaxstk = 0 | edh = 30.2434201721422 | epot = -1236.7667156199 | etot = -963.743858229797
+161300  ekin = 132.404562809312 |  erot = 144.143951198029 | edyn = 276.548514007341 | ebond = 46.6122676586443 | eexcv = 0 | estk = -824.343366837494 | ehbond = -334.707794587981 | exstk = -138.98261487588 | ecoaxstk = 0 | edh = 29.9205730801682 | epot = -1221.50093556254 | etot = -944.952421555202
+161400  ekin = 141.069943351832 |  erot = 136.305882282194 | edyn = 277.375825634026 | ebond = 34.8725468227274 | eexcv = 0 | estk = -849.444110369731 | ehbond = -330.259414834846 | exstk = -132.378876055758 | ecoaxstk = 0 | edh = 30.2782475634953 | epot = -1246.93160687411 | etot = -969.555781240086
+161500  ekin = 127.888180545683 |  erot = 131.528662796903 | edyn = 259.416843342586 | ebond = 41.5981635169977 | eexcv = 0 | estk = -834.64215604895 | ehbond = -296.08928139592 | exstk = -141.750200915804 | ecoaxstk = 0 | edh = 29.8748001986567 | epot = -1201.00867464502 | etot = -941.591831302434
+161600  ekin = 134.895028912886 |  erot = 146.214394039934 | edyn = 281.10942295282 | ebond = 44.704576354879 | eexcv = 0 | estk = -841.473113959969 | ehbond = -324.490202027179 | exstk = -135.666934524607 | ecoaxstk = 0 | edh = 29.8181542917125 | epot = -1227.10751986516 | etot = -945.998096912343
+161700  ekin = 115.358330444817 |  erot = 137.857237457862 | edyn = 253.215567902679 | ebond = 51.3925774606341 | eexcv = 0 | estk = -844.354294475546 | ehbond = -328.325949322796 | exstk = -141.531338081332 | ecoaxstk = 0 | edh = 30.2989764247227 | epot = -1232.52002799432 | etot = -979.304460091637
+161800  ekin = 127.748890273683 |  erot = 124.006573059585 | edyn = 251.755463333267 | ebond = 41.9492942654806 | eexcv = 0 | estk = -850.22906744055 | ehbond = -316.352383130094 | exstk = -150.477387993237 | ecoaxstk = 0 | edh = 30.394730412053 | epot = -1244.71481388635 | etot = -992.959350553081
+161900  ekin = 140.816719418825 |  erot = 117.819306459334 | edyn = 258.636025878159 | ebond = 36.8926563723784 | eexcv = 0 | estk = -840.391850248811 | ehbond = -325.69816877507 | exstk = -138.503156769454 | ecoaxstk = 0 | edh = 30.6457005748851 | epot = -1237.05481884607 | etot = -978.418792967912
+162000  ekin = 115.066429427453 |  erot = 127.974956306263 | edyn = 243.041385733715 | ebond = 48.2355275839593 | eexcv = 0 | estk = -852.234551401083 | ehbond = -324.551227334588 | exstk = -142.090294051961 | ecoaxstk = 0 | edh = 30.790534014033 | epot = -1239.85001118964 | etot = -996.808625455924
+162100  ekin = 132.211930527004 |  erot = 151.791107505283 | edyn = 284.003038032287 | ebond = 46.2126265571426 | eexcv = 0 | estk = -855.126809621258 | ehbond = -336.525327204921 | exstk = -137.33096112025 | ecoaxstk = 0 | edh = 30.5773754177072 | epot = -1252.19309597158 | etot = -968.190057939292
+162200  ekin = 134.057411982247 |  erot = 132.843683565087 | edyn = 266.901095547333 | ebond = 46.6730921729528 | eexcv = 0 | estk = -843.549877127783 | ehbond = -339.156437801562 | exstk = -133.873679943445 | ecoaxstk = 0 | edh = 30.6515673390323 | epot = -1239.2553353608 | etot = -972.354239813471
+162300  ekin = 140.134421488261 |  erot = 137.149155800654 | edyn = 277.283577288914 | ebond = 42.8514187989055 | eexcv = 0 | estk = -831.118628360212 | ehbond = -334.112463724589 | exstk = -145.839246870577 | ecoaxstk = 0 | edh = 29.9250445560941 | epot = -1238.29387560038 | etot = -961.010298311464
+162400  ekin = 118.521781152248 |  erot = 145.464151640952 | edyn = 263.9859327932 | ebond = 45.8024701933171 | eexcv = 0 | estk = -838.152987248096 | ehbond = -328.132140916785 | exstk = -137.854311445436 | ecoaxstk = 0 | edh = 29.7912215483149 | epot = -1228.54574786868 | etot = -964.559815075484
+162500  ekin = 134.554902986814 |  erot = 131.980655905566 | edyn = 266.535558892379 | ebond = 39.9042076076008 | eexcv = 0 | estk = -847.090239927253 | ehbond = -321.259718711152 | exstk = -144.525600885986 | ecoaxstk = 0 | edh = 29.815702165624 | epot = -1243.15564975117 | etot = -976.620090858787
+162600  ekin = 142.387905589617 |  erot = 131.532470418883 | edyn = 273.9203760085 | ebond = 39.5850355728363 | eexcv = 0 | estk = -843.551410079355 | ehbond = -334.589754270681 | exstk = -140.993580074946 | ecoaxstk = 0 | edh = 29.2289261992525 | epot = -1250.32078265289 | etot = -976.400406644393
+162700  ekin = 131.721294641433 |  erot = 133.247147127563 | edyn = 264.968441768996 | ebond = 37.1231201508484 | eexcv = 0 | estk = -834.889541376615 | ehbond = -331.416092053001 | exstk = -148.140042688825 | ecoaxstk = 0 | edh = 29.2516332613196 | epot = -1248.07092270627 | etot = -983.102480937277
+162800  ekin = 133.490260060855 |  erot = 117.200248049865 | edyn = 250.69050811072 | ebond = 39.7180551001493 | eexcv = 0 | estk = -816.42460768266 | ehbond = -345.860529471612 | exstk = -145.397536045674 | ecoaxstk = 0 | edh = 29.279934714392 | epot = -1238.6846833854 | etot = -987.994175274684
+162900  ekin = 119.575512412921 |  erot = 120.970448609693 | edyn = 240.545961022613 | ebond = 42.2919896637134 | eexcv = 0 | estk = -830.894876423863 | ehbond = -327.900001853441 | exstk = -136.573906395254 | ecoaxstk = 0 | edh = 29.584823373289 | epot = -1223.49197163556 | etot = -982.946010612943
+163000  ekin = 126.174420425433 |  erot = 134.237637642879 | edyn = 260.412058068312 | ebond = 37.3144809585601 | eexcv = 0 | estk = -819.216630715969 | ehbond = -341.547208555887 | exstk = -147.856828353291 | ecoaxstk = 0 | edh = 29.7420457170646 | epot = -1241.56414094952 | etot = -981.152082881211
+163100  ekin = 125.496561586776 |  erot = 113.054309133804 | edyn = 238.55087072058 | ebond = 33.6015651136009 | eexcv = 0 | estk = -836.231435294628 | ehbond = -327.679676739884 | exstk = -142.332214352885 | ecoaxstk = 0 | edh = 29.3881412973426 | epot = -1243.25361997645 | etot = -1004.70274925587
+163200  ekin = 146.367891190688 |  erot = 117.181905305138 | edyn = 263.549796495826 | ebond = 34.108585124412 | eexcv = 0 | estk = -825.802134420233 | ehbond = -353.940813640396 | exstk = -142.468932235959 | ecoaxstk = 0 | edh = 29.3508784139914 | epot = -1258.75241675819 | etot = -995.202620262359
+163300  ekin = 141.299682491693 |  erot = 133.863964072806 | edyn = 275.1636465645 | ebond = 36.6924729378681 | eexcv = 0 | estk = -819.87786832548 | ehbond = -335.780492068577 | exstk = -156.865587164919 | ecoaxstk = 0 | edh = 29.1211673825896 | epot = -1246.71030723852 | etot = -971.54666067402
+163400  ekin = 131.700846095991 |  erot = 125.69274812112 | edyn = 257.393594217112 | ebond = 37.0597280498115 | eexcv = 0.159310799609896 | estk = -829.51407615314 | ehbond = -322.351056411298 | exstk = -146.544423086969 | ecoaxstk = 0 | edh = 29.1533079635271 | epot = -1232.03720883846 | etot = -974.643614621348
+163500  ekin = 130.744303811821 |  erot = 142.119297945043 | edyn = 272.863601756864 | ebond = 43.9654657663691 | eexcv = 0 | estk = -845.748854685809 | ehbond = -329.276633452023 | exstk = -146.367291615851 | ecoaxstk = 0 | edh = 28.979725302579 | epot = -1248.44758868473 | etot = -975.583986927871
+163600  ekin = 137.958555513983 |  erot = 143.188735670986 | edyn = 281.147291184969 | ebond = 42.9488527451592 | eexcv = 0 | estk = -818.879258083155 | ehbond = -351.751102334186 | exstk = -140.779973786317 | ecoaxstk = 0 | edh = 28.7134432245253 | epot = -1239.74803823397 | etot = -958.600747049004
+163700  ekin = 131.353930891817 |  erot = 137.419720082432 | edyn = 268.773650974249 | ebond = 57.1487721677405 | eexcv = 0 | estk = -813.659459721575 | ehbond = -330.735003091477 | exstk = -150.872697030427 | ecoaxstk = 0 | edh = 28.7949747216664 | epot = -1209.32341295407 | etot = -940.549761979823
+163800  ekin = 132.300092041085 |  erot = 131.741456488132 | edyn = 264.041548529218 | ebond = 43.8309448201161 | eexcv = 0 | estk = -818.97340058379 | ehbond = -320.049568040477 | exstk = -146.77534302704 | ecoaxstk = 0 | edh = 28.3717329669267 | epot = -1213.59563386426 | etot = -949.554085335046
+163900  ekin = 137.82350526284 |  erot = 131.875340293628 | edyn = 269.698845556468 | ebond = 38.8882630268774 | eexcv = 0.110133853780997 | estk = -819.969655421144 | ehbond = -323.672889625612 | exstk = -143.636773613311 | ecoaxstk = 0 | edh = 28.5447743899502 | epot = -1219.73614738946 | etot = -950.03730183299
+164000  ekin = 124.488241372138 |  erot = 133.568768942233 | edyn = 258.057010314371 | ebond = 42.0704509191731 | eexcv = 0 | estk = -828.94290479718 | ehbond = -330.357702535277 | exstk = -147.943846482896 | ecoaxstk = 0 | edh = 29.0936882468944 | epot = -1236.08031464929 | etot = -978.023304334915
+164100  ekin = 129.085582634772 |  erot = 125.145550582016 | edyn = 254.231133216788 | ebond = 43.2922273099604 | eexcv = 0 | estk = -842.183631080738 | ehbond = -341.144077317888 | exstk = -139.980177694359 | ecoaxstk = 0 | edh = 29.1747064575056 | epot = -1250.84095232552 | etot = -996.609819108732
+164200  ekin = 122.036742205683 |  erot = 121.471306283661 | edyn = 243.508048489344 | ebond = 31.0355209101257 | eexcv = 0 | estk = -827.785194239183 | ehbond = -344.036760645879 | exstk = -144.754240871983 | ecoaxstk = 0 | edh = 28.9268526351823 | epot = -1256.61382221174 | etot = -1013.10577372239
+164300  ekin = 118.517720968637 |  erot = 123.97290292153 | edyn = 242.490623890167 | ebond = 31.8932019388146 | eexcv = 0 | estk = -823.583231250564 | ehbond = -338.234198706073 | exstk = -147.202044026777 | ecoaxstk = 0 | edh = 29.0217622846791 | epot = -1248.10450975992 | etot = -1005.61388586975
+164400  ekin = 121.923359078202 |  erot = 126.114610237319 | edyn = 248.037969315521 | ebond = 36.7259553586134 | eexcv = 0 | estk = -801.012940265264 | ehbond = -354.979687304393 | exstk = -141.27784069238 | ecoaxstk = 0 | edh = 29.0119131538484 | epot = -1231.53259974957 | etot = -983.494630434054
+164500  ekin = 125.400400128746 |  erot = 123.246185728331 | edyn = 248.646585857076 | ebond = 32.5936495295161 | eexcv = 0 | estk = -798.00541618631 | ehbond = -341.394091090492 | exstk = -145.717554124649 | ecoaxstk = 0 | edh = 29.4228827684558 | epot = -1223.10052910348 | etot = -974.453943246402
+164600  ekin = 129.951977862515 |  erot = 138.390292949201 | edyn = 268.342270811716 | ebond = 37.5884989267926 | eexcv = 0 | estk = -825.32818608008 | ehbond = -328.010655816437 | exstk = -150.420536443288 | ecoaxstk = 0 | edh = 29.0960899109023 | epot = -1237.07478950211 | etot = -968.732518690395
+164700  ekin = 137.434415204065 |  erot = 121.122822113983 | edyn = 258.557237318048 | ebond = 44.6691579493942 | eexcv = 0 | estk = -814.228215368189 | ehbond = -346.904251116202 | exstk = -136.016112645241 | ecoaxstk = 0 | edh = 29.3308136896895 | epot = -1223.14860749055 | etot = -964.5913701725
+164800  ekin = 134.325843598054 |  erot = 136.662291259147 | edyn = 270.988134857201 | ebond = 43.5702495481126 | eexcv = 0 | estk = -824.961138875579 | ehbond = -331.239918387706 | exstk = -147.839088523381 | ecoaxstk = 0 | edh = 29.0885616508411 | epot = -1231.38133458771 | etot = -960.39319973051
+164900  ekin = 131.040871205486 |  erot = 135.754366904745 | edyn = 266.795238110231 | ebond = 34.3751416585321 | eexcv = 0 | estk = -821.802604258166 | ehbond = -345.144043283328 | exstk = -137.31650619382 | ecoaxstk = 0 | edh = 29.0413018847501 | epot = -1240.84671019203 | etot = -974.051472081801
+165000  ekin = 135.936178608093 |  erot = 146.840840541175 | edyn = 282.777019149268 | ebond = 34.9305191609892 | eexcv = 0 | estk = -800.05488963773 | ehbond = -348.526293752677 | exstk = -144.665399777212 | ecoaxstk = 0 | edh = 29.4437617604093 | epot = -1228.87230224622 | etot = -946.095283096953
+165100  ekin = 129.902297093906 |  erot = 139.307238972593 | edyn = 269.209536066498 | ebond = 47.6213035883943 | eexcv = 0 | estk = -811.164439500214 | ehbond = -334.839317505883 | exstk = -151.780034465646 | ecoaxstk = 0 | edh = 29.1670492135748 | epot = -1220.99543866977 | etot = -951.785902603275
+165200  ekin = 127.035322689558 |  erot = 129.183815297953 | edyn = 256.219137987511 | ebond = 41.8347173100482 | eexcv = 0 | estk = -810.469928236655 | ehbond = -340.301140936143 | exstk = -145.081932390817 | ecoaxstk = 0 | edh = 28.7923273989392 | epot = -1225.22595685463 | etot = -969.006818867116
+165300  ekin = 119.031323080873 |  erot = 145.784390853802 | edyn = 264.815713934676 | ebond = 37.3844581504459 | eexcv = 0 | estk = -824.440184396714 | ehbond = -337.985461057228 | exstk = -146.462131633483 | ecoaxstk = 0 | edh = 28.6821482095041 | epot = -1242.82117072747 | etot = -978.005456792799
+165400  ekin = 142.509263232853 |  erot = 136.358714388765 | edyn = 278.867977621619 | ebond = 44.4894278160724 | eexcv = 0 | estk = -824.089274928598 | ehbond = -349.637173712382 | exstk = -152.60177023896 | ecoaxstk = 0 | edh = 29.3287185022935 | epot = -1252.51007256157 | etot = -973.642094939956
+165500  ekin = 137.991132718331 |  erot = 137.359088873312 | edyn = 275.350221591643 | ebond = 38.3277558203627 | eexcv = 0 | estk = -825.844333747875 | ehbond = -346.678705861491 | exstk = -147.922590006777 | ecoaxstk = 0 | edh = 29.6582917021734 | epot = -1252.45958209361 | etot = -977.109360501965
+165600  ekin = 134.262287192562 |  erot = 137.863418082471 | edyn = 272.125705275033 | ebond = 37.7794163635632 | eexcv = 0 | estk = -793.037451987029 | ehbond = -342.851656409192 | exstk = -148.803991247571 | ecoaxstk = 0 | edh = 29.2844159744432 | epot = -1217.62926730579 | etot = -945.503562030752
+165700  ekin = 128.920184216353 |  erot = 129.588451476346 | edyn = 258.508635692699 | ebond = 38.2239286005265 | eexcv = 0 | estk = -800.359977190237 | ehbond = -339.356130713182 | exstk = -136.850023548997 | ecoaxstk = 0 | edh = 29.5683529673992 | epot = -1208.77384988449 | etot = -950.265214191792
+165800  ekin = 129.16949327679 |  erot = 125.992607781325 | edyn = 255.162101058115 | ebond = 41.0341025277245 | eexcv = 0 | estk = -825.258847462352 | ehbond = -342.344284653525 | exstk = -143.599524591852 | ecoaxstk = 0 | edh = 29.8501919180144 | epot = -1240.31836226199 | etot = -985.156261203875
+165900  ekin = 117.246224500701 |  erot = 125.269511087655 | edyn = 242.515735588356 | ebond = 42.5760338807379 | eexcv = 0 | estk = -817.065291824463 | ehbond = -335.711461148487 | exstk = -143.929526087625 | ecoaxstk = 0 | edh = 30.0733113687943 | epot = -1224.05693381104 | etot = -981.541198222687
+166000  ekin = 124.034038818053 |  erot = 131.698338992429 | edyn = 255.732377810482 | ebond = 43.8762952613197 | eexcv = 0 | estk = -825.377374284513 | ehbond = -328.928949037597 | exstk = -146.488138892481 | ecoaxstk = 0 | edh = 29.8755217443996 | epot = -1227.04264520887 | etot = -971.31026739839
+166100  ekin = 121.047624829271 |  erot = 127.894678095737 | edyn = 248.942302925008 | ebond = 49.0641841339512 | eexcv = 0 | estk = -832.318567119848 | ehbond = -338.550717906651 | exstk = -141.333575344609 | ecoaxstk = 0 | edh = 29.5086665332887 | epot = -1233.63000970387 | etot = -984.687706778859
+166200  ekin = 138.607839081358 |  erot = 120.436772502447 | edyn = 259.044611583805 | ebond = 41.5216265645246 | eexcv = 0 | estk = -826.285906387836 | ehbond = -339.997490395974 | exstk = -148.963730145364 | ecoaxstk = 0 | edh = 28.8525634709041 | epot = -1244.87293689375 | etot = -985.828325309941
+166300  ekin = 130.586866069477 |  erot = 140.975075720259 | edyn = 271.561941789736 | ebond = 37.8958944823538 | eexcv = 0 | estk = -811.137328007604 | ehbond = -328.867717297716 | exstk = -152.569415935696 | ecoaxstk = 0 | edh = 28.6103075892581 | epot = -1226.0682591694 | etot = -954.506317379669
+166400  ekin = 113.327721974302 |  erot = 132.789294118566 | edyn = 246.117016092867 | ebond = 46.8624887336912 | eexcv = 0 | estk = -806.52102259281 | ehbond = -329.633170566622 | exstk = -152.039963894561 | ecoaxstk = 0 | edh = 28.6543094622948 | epot = -1212.67735885801 | etot = -966.560342765141
+166500  ekin = 126.131282790012 |  erot = 118.745455962777 | edyn = 244.876738752788 | ebond = 37.4188922283888 | eexcv = 0 | estk = -829.130160528738 | ehbond = -339.409143749302 | exstk = -145.507949941183 | ecoaxstk = 0 | edh = 29.0750506012145 | epot = -1247.55331138962 | etot = -1002.67657263683
+166600  ekin = 123.146242942245 |  erot = 121.516175719964 | edyn = 244.662418662209 | ebond = 40.2438638240371 | eexcv = 0 | estk = -808.972179434722 | ehbond = -318.988668970428 | exstk = -155.10876052361 | ecoaxstk = 0 | edh = 28.7005275611754 | epot = -1214.12521754355 | etot = -969.462798881338
+166700  ekin = 126.80763217261 |  erot = 120.252843812996 | edyn = 247.060475985607 | ebond = 41.3908002548285 | eexcv = 0 | estk = -837.361681989254 | ehbond = -334.903123609353 | exstk = -152.032576549123 | ecoaxstk = 0 | edh = 28.5630281160263 | epot = -1254.34355377688 | etot = -1007.28307779127
+166800  ekin = 142.132554690045 |  erot = 114.449673090254 | edyn = 256.582227780299 | ebond = 47.0303992281532 | eexcv = 0 | estk = -830.845546562329 | ehbond = -349.997731815259 | exstk = -153.981164938216 | ecoaxstk = 0 | edh = 28.7774842252531 | epot = -1259.0165598624 | etot = -1002.4343320821
+166900  ekin = 123.355210588285 |  erot = 125.998889313991 | edyn = 249.354099902276 | ebond = 40.9772084687227 | eexcv = 0 | estk = -826.173024804159 | ehbond = -334.337320318287 | exstk = -143.065831966691 | ecoaxstk = 0 | edh = 29.1395070060717 | epot = -1233.45946161434 | etot = -984.105361712066
+167000  ekin = 139.537780787264 |  erot = 126.474806161339 | edyn = 266.012586948603 | ebond = 53.1773427876018 | eexcv = 0 | estk = -831.769699233453 | ehbond = -340.591672337698 | exstk = -138.51448047509 | ecoaxstk = 0 | edh = 29.3288396655193 | epot = -1228.36966959312 | etot = -962.357082644517
+167100  ekin = 126.808656033596 |  erot = 142.505826602668 | edyn = 269.314482636263 | ebond = 42.9559548906841 | eexcv = 0 | estk = -826.309570597513 | ehbond = -328.301962032656 | exstk = -144.638408999076 | ecoaxstk = 0 | edh = 29.8412843972297 | epot = -1226.45270234133 | etot = -957.138219705068
+167200  ekin = 134.168234521245 |  erot = 129.438943517186 | edyn = 263.60717803843 | ebond = 34.7958982162619 | eexcv = 0 | estk = -821.682923008805 | ehbond = -318.558508476329 | exstk = -153.827167884063 | ecoaxstk = 0 | edh = 29.58968669164 | epot = -1229.6830144613 | etot = -966.075836422865
+167300  ekin = 124.016548224852 |  erot = 145.492769563731 | edyn = 269.509317788583 | ebond = 44.3833195653364 | eexcv = 0.0707459179687891 | estk = -820.526544455773 | ehbond = -330.492123088422 | exstk = -137.933184205989 | ecoaxstk = 0 | edh = 30.0891230173125 | epot = -1214.40866324957 | etot = -944.899345460983
+167400  ekin = 142.525591451385 |  erot = 125.242474319181 | edyn = 267.768065770566 | ebond = 44.6942384165176 | eexcv = 0 | estk = -841.175164800189 | ehbond = -326.14328584249 | exstk = -129.717766530525 | ecoaxstk = 0 | edh = 30.0657325378505 | epot = -1222.27624621884 | etot = -954.50818044827
+167500  ekin = 133.686572552595 |  erot = 132.055328621484 | edyn = 265.741901174079 | ebond = 40.8507685134623 | eexcv = 0 | estk = -825.08731032596 | ehbond = -327.324831297155 | exstk = -146.893859150338 | ecoaxstk = 0 | edh = 29.653525804313 | epot = -1228.80170645568 | etot = -963.059805281598
+167600  ekin = 125.216404837614 |  erot = 129.366172012322 | edyn = 254.582576849936 | ebond = 36.4504257117464 | eexcv = 0 | estk = -818.065822470983 | ehbond = -321.089356864161 | exstk = -149.186615349484 | ecoaxstk = 0 | edh = 29.0110487074749 | epot = -1222.88032026541 | etot = -968.297743415471
+167700  ekin = 139.456310192982 |  erot = 133.604848451146 | edyn = 273.061158644128 | ebond = 43.6036338324394 | eexcv = 0 | estk = -810.947357679401 | ehbond = -328.55228369311 | exstk = -144.682541014245 | ecoaxstk = 0 | edh = 29.5311137188139 | epot = -1211.0474348355 | etot = -937.986276191375
+167800  ekin = 145.507689476965 |  erot = 140.628098008097 | edyn = 286.135787485062 | ebond = 40.8342560024009 | eexcv = 0 | estk = -826.352943729294 | ehbond = -340.891020557087 | exstk = -137.687028619764 | ecoaxstk = 0 | edh = 29.5298315350753 | epot = -1234.56690536867 | etot = -948.431117883606
+167900  ekin = 147.593958996162 |  erot = 130.917532719444 | edyn = 278.511491715606 | ebond = 44.9803387863401 | eexcv = 0 | estk = -830.724900633464 | ehbond = -320.406282357197 | exstk = -143.200008090287 | ecoaxstk = 0 | edh = 29.5553820514089 | epot = -1219.7954702432 | etot = -941.283978527593
+168000  ekin = 140.227720025846 |  erot = 133.574093869269 | edyn = 273.801813895115 | ebond = 45.1485016718251 | eexcv = 0 | estk = -809.757404859377 | ehbond = -339.829726534754 | exstk = -134.005911729547 | ecoaxstk = 0 | edh = 29.5626678797209 | epot = -1208.88187357213 | etot = -935.080059677017
+168100  ekin = 151.631150531703 |  erot = 138.49982983142 | edyn = 290.130980363123 | ebond = 44.0614357301851 | eexcv = 0 | estk = -821.745163614155 | ehbond = -333.23832049234 | exstk = -144.185940870049 | ecoaxstk = 0 | edh = 29.6260733008054 | epot = -1225.48191594555 | etot = -935.35093558243
+168200  ekin = 144.216308721782 |  erot = 120.355080980147 | edyn = 264.571389701929 | ebond = 43.1736230175835 | eexcv = 0 | estk = -796.242637765178 | ehbond = -317.465783293171 | exstk = -142.686102862221 | ecoaxstk = 0 | edh = 29.3952911725174 | epot = -1183.82560973047 | etot = -919.25422002854
+168300  ekin = 134.415763208035 |  erot = 132.946979275996 | edyn = 267.362742484031 | ebond = 39.3502336402044 | eexcv = 0 | estk = -796.938676795576 | ehbond = -326.978644352249 | exstk = -139.413589457261 | ecoaxstk = 0 | edh = 29.3438893878802 | epot = -1194.636787577 | etot = -927.27404509297
+168400  ekin = 140.945214309421 |  erot = 138.144669258256 | edyn = 279.089883567677 | ebond = 46.5127331997063 | eexcv = 0 | estk = -812.98193109635 | ehbond = -331.660574407788 | exstk = -144.689079932877 | ecoaxstk = 0 | edh = 29.2985829031708 | epot = -1213.52026933414 | etot = -934.430385766461
+168500  ekin = 136.927013515622 |  erot = 126.381991734008 | edyn = 263.309005249631 | ebond = 33.0298485630969 | eexcv = 0 | estk = -799.942894361369 | ehbond = -329.744483220881 | exstk = -147.04383979529 | ecoaxstk = 0 | edh = 28.9583869620785 | epot = -1214.74298185237 | etot = -951.433976602735
+168600  ekin = 146.709115626281 |  erot = 117.929491442665 | edyn = 264.638607068946 | ebond = 31.7269127503577 | eexcv = 0 | estk = -814.040685130129 | ehbond = -338.930157681424 | exstk = -138.600338078121 | ecoaxstk = 0 | edh = 28.9686922102742 | epot = -1230.87557592904 | etot = -966.236968860096
+168700  ekin = 137.703319206327 |  erot = 121.393981125467 | edyn = 259.097300331795 | ebond = 51.3935432335112 | eexcv = 0 | estk = -814.060388247819 | ehbond = -344.876522877616 | exstk = -147.354420889861 | ecoaxstk = 0 | edh = 29.6297547089801 | epot = -1225.2680340728 | etot = -966.17073374101
+168800  ekin = 139.401260208826 |  erot = 115.623628979403 | edyn = 255.024889188228 | ebond = 47.7369042445322 | eexcv = 0 | estk = -834.674478977798 | ehbond = -327.629663307885 | exstk = -142.338805760937 | ecoaxstk = 0 | edh = 30.0453965772667 | epot = -1226.86064722482 | etot = -971.835758036593
+168900  ekin = 131.830586010211 |  erot = 141.915374164401 | edyn = 273.745960174612 | ebond = 39.1855624323567 | eexcv = 0 | estk = -827.878382634013 | ehbond = -332.110884579434 | exstk = -144.207276922006 | ecoaxstk = 0 | edh = 30.3254936169323 | epot = -1234.68548808616 | etot = -960.939527911551
+169000  ekin = 119.77693928636 |  erot = 135.950348180442 | edyn = 255.727287466803 | ebond = 39.0664194469914 | eexcv = 0 | estk = -814.274837236403 | ehbond = -313.323386524495 | exstk = -144.533290255215 | ecoaxstk = 0 | edh = 30.0434276487903 | epot = -1203.02166692033 | etot = -947.294379453529
+169100  ekin = 153.269231089191 |  erot = 133.685164816887 | edyn = 286.954395906078 | ebond = 45.8581223673917 | eexcv = 0 | estk = -829.277553417374 | ehbond = -336.627136586746 | exstk = -141.203850375659 | ecoaxstk = 0 | edh = 30.4930638192134 | epot = -1230.75735419317 | etot = -943.802958287096
+169200  ekin = 144.843035631865 |  erot = 153.974903937949 | edyn = 298.817939569814 | ebond = 47.8496722649077 | eexcv = 0 | estk = -827.65344725175 | ehbond = -341.896748751892 | exstk = -139.303098571417 | ecoaxstk = 0 | edh = 30.7783139864961 | epot = -1230.22530832366 | etot = -931.407368753841
+169300  ekin = 132.853003720146 |  erot = 125.535338306024 | edyn = 258.38834202617 | ebond = 44.4441866608034 | eexcv = 0 | estk = -797.922447824479 | ehbond = -341.119303341154 | exstk = -136.820525774443 | ecoaxstk = 0 | edh = 30.3329798953233 | epot = -1201.08511038395 | etot = -942.69676835778
+169400  ekin = 135.69418024668 |  erot = 136.035163856408 | edyn = 271.729344103088 | ebond = 47.214124152657 | eexcv = 0 | estk = -826.419288437318 | ehbond = -318.694294510213 | exstk = -137.551376619801 | ecoaxstk = 0 | edh = 29.7568440478899 | epot = -1205.69399136678 | etot = -933.964647263696
+169500  ekin = 115.105880108775 |  erot = 131.961889401403 | edyn = 247.067769510178 | ebond = 47.4957427482102 | eexcv = 0 | estk = -819.700280961889 | ehbond = -317.095222221188 | exstk = -147.725557944216 | ecoaxstk = 0 | edh = 29.2367095272184 | epot = -1207.78860885186 | etot = -960.720839341687
+169600  ekin = 128.446396590658 |  erot = 134.013524294319 | edyn = 262.459920884977 | ebond = 36.6240141867647 | eexcv = 0 | estk = -811.23583410904 | ehbond = -347.024103730515 | exstk = -152.254452959987 | ecoaxstk = 0 | edh = 28.751578312508 | epot = -1245.13879830027 | etot = -982.678877415292
+169700  ekin = 125.607283186739 |  erot = 117.369124153526 | edyn = 242.976407340265 | ebond = 42.4224290302893 | eexcv = 0 | estk = -825.92796344565 | ehbond = -343.839294448803 | exstk = -155.263876955184 | ecoaxstk = 0 | edh = 29.1322495759405 | epot = -1253.47645624341 | etot = -1010.50004890314
+169800  ekin = 134.439710676943 |  erot = 119.721148456586 | edyn = 254.160859133529 | ebond = 40.5462909438616 | eexcv = 0 | estk = -820.110050847843 | ehbond = -338.171641796157 | exstk = -148.830553844835 | ecoaxstk = 0 | edh = 29.1648464664248 | epot = -1237.40110907855 | etot = -983.24024994502
+169900  ekin = 132.780788371403 |  erot = 129.226984950235 | edyn = 262.007773321638 | ebond = 40.0026615781439 | eexcv = 0 | estk = -821.270711750427 | ehbond = -340.155302065266 | exstk = -147.643860664335 | ecoaxstk = 0 | edh = 28.6573845181354 | epot = -1240.40982838375 | etot = -978.402055062111
+170000  ekin = 133.163602635311 |  erot = 124.06013887079 | edyn = 257.223741506101 | ebond = 46.1253337189908 | eexcv = 0 | estk = -812.593746327398 | ehbond = -342.501566893516 | exstk = -142.392836448293 | ecoaxstk = 0 | edh = 28.7647529774487 | epot = -1222.59806297277 | etot = -965.374321466667
+170100  ekin = 132.256730404458 |  erot = 136.954737909123 | edyn = 269.211468313581 | ebond = 32.9084323014535 | eexcv = 0 | estk = -817.354195515343 | ehbond = -327.698088959791 | exstk = -150.704988479374 | ecoaxstk = 0 | edh = 28.9629341171678 | epot = -1233.88590653589 | etot = -964.674438222305
+170200  ekin = 138.403846656614 |  erot = 139.473585813267 | edyn = 277.877432469881 | ebond = 38.6421343304456 | eexcv = 0 | estk = -798.830254683509 | ehbond = -347.165300890116 | exstk = -144.505920873444 | ecoaxstk = 0 | edh = 28.2096645136718 | epot = -1223.64967760295 | etot = -945.772245133071
+170300  ekin = 131.432509489355 |  erot = 126.103438393982 | edyn = 257.535947883337 | ebond = 37.0293411908901 | eexcv = 0 | estk = -834.120035988997 | ehbond = -335.511471140368 | exstk = -145.602963453183 | ecoaxstk = 0 | edh = 28.3962138912862 | epot = -1249.80891550037 | etot = -992.272967617035
+170400  ekin = 138.902399528825 |  erot = 136.226285655989 | edyn = 275.128685184815 | ebond = 40.4193179382507 | eexcv = 0 | estk = -824.967558321383 | ehbond = -341.956708535245 | exstk = -154.975274943611 | ecoaxstk = 0 | edh = 28.1073333302133 | epot = -1253.37289053177 | etot = -978.24420534696
+170500  ekin = 123.114543638218 |  erot = 122.846725145129 | edyn = 245.961268783347 | ebond = 38.4690193472573 | eexcv = 0 | estk = -811.254631495403 | ehbond = -340.414678358676 | exstk = -140.723618864384 | ecoaxstk = 0 | edh = 28.5389371183825 | epot = -1225.38497225282 | etot = -979.423703469477
+170600  ekin = 140.065254090093 |  erot = 121.416568702206 | edyn = 261.481822792299 | ebond = 39.370074546834 | eexcv = 0 | estk = -815.163243772209 | ehbond = -344.399374089595 | exstk = -153.008486672967 | ecoaxstk = 0 | edh = 28.3227545583713 | epot = -1244.87827542957 | etot = -983.396452637267
+170700  ekin = 133.067076291193 |  erot = 129.839293990678 | edyn = 262.906370281871 | ebond = 44.6311829166986 | eexcv = 0 | estk = -812.384043427742 | ehbond = -340.814348486779 | exstk = -138.893479982894 | ecoaxstk = 0 | edh = 28.6423048718001 | epot = -1218.81838410892 | etot = -955.912013827045
+170800  ekin = 138.094586960048 |  erot = 141.054092837173 | edyn = 279.148679797221 | ebond = 29.6649067908038 | eexcv = 0 | estk = -820.432297693022 | ehbond = -335.761546516641 | exstk = -142.538489563847 | ecoaxstk = 0 | edh = 28.7294514854122 | epot = -1240.33797549729 | etot = -961.189295700074
+170900  ekin = 131.92768060555 |  erot = 139.58240743404 | edyn = 271.51008803959 | ebond = 37.4345500991519 | eexcv = 0 | estk = -816.066147045709 | ehbond = -362.656661057712 | exstk = -147.87065697658 | ecoaxstk = 0 | edh = 28.7368334153976 | epot = -1260.42208156545 | etot = -988.911993525862
+171000  ekin = 113.340023374477 |  erot = 126.12358592106 | edyn = 239.463609295537 | ebond = 47.2305864929304 | eexcv = 0 | estk = -809.40121490826 | ehbond = -341.351259903931 | exstk = -148.633426329257 | ecoaxstk = 0 | edh = 29.0016074781428 | epot = -1223.15370717037 | etot = -983.690097874838
+171100  ekin = 134.553710946604 |  erot = 139.682216676769 | edyn = 274.235927623373 | ebond = 36.8457365825353 | eexcv = 0 | estk = -829.73007692907 | ehbond = -326.828220419001 | exstk = -140.854097179378 | ecoaxstk = 0 | edh = 29.2416244718981 | epot = -1231.32503347302 | etot = -957.089105849643
+171200  ekin = 125.014142122657 |  erot = 139.761780298346 | edyn = 264.775922421003 | ebond = 44.1871655032446 | eexcv = 0 | estk = -817.994901828255 | ehbond = -343.381994843898 | exstk = -150.148162857164 | ecoaxstk = 0 | edh = 29.2154010417889 | epot = -1238.12249298428 | etot = -973.346570563279
+171300  ekin = 127.9271637725 |  erot = 135.810994282085 | edyn = 263.738158054585 | ebond = 39.2873782837617 | eexcv = 0 | estk = -819.451508992118 | ehbond = -342.053054041009 | exstk = -157.392297775454 | ecoaxstk = 0 | edh = 28.5124994396493 | epot = -1251.09698308517 | etot = -987.358825030586
+171400  ekin = 133.789695691522 |  erot = 141.249978557738 | edyn = 275.03967424926 | ebond = 45.0760598357731 | eexcv = 0 | estk = -826.38368915945 | ehbond = -337.946804584927 | exstk = -151.874280316652 | ecoaxstk = 0 | edh = 28.6931201116694 | epot = -1242.43559411359 | etot = -967.395919864326
+171500  ekin = 131.774760995252 |  erot = 128.122835574965 | edyn = 259.897596570217 | ebond = 44.670566255406 | eexcv = 0 | estk = -814.635538079867 | ehbond = -342.969503228513 | exstk = -148.017419800954 | ecoaxstk = 0 | edh = 28.7391219247386 | epot = -1232.21277292919 | etot = -972.315176358972
+171600  ekin = 140.486211965936 |  erot = 141.108463674364 | edyn = 281.594675640301 | ebond = 48.5363933689301 | eexcv = 0 | estk = -821.822857770139 | ehbond = -341.285031277672 | exstk = -156.016575853092 | ecoaxstk = 0 | edh = 29.1238588738019 | epot = -1241.46421265817 | etot = -959.86953701787
+171700  ekin = 117.938583819551 |  erot = 118.40443406699 | edyn = 236.34301788654 | ebond = 46.5785855816642 | eexcv = 0 | estk = -829.962050235483 | ehbond = -327.928112849935 | exstk = -151.493852262124 | ecoaxstk = 0 | edh = 29.0908898433602 | epot = -1233.71453992252 | etot = -997.371522035977
+171800  ekin = 119.828328568739 |  erot = 139.295342226783 | edyn = 259.123670795522 | ebond = 32.4888000394011 | eexcv = 0 | estk = -824.125520122451 | ehbond = -333.249192425347 | exstk = -155.571451482806 | ecoaxstk = 0 | edh = 29.2492429453413 | epot = -1251.20812104586 | etot = -992.08445025034
+171900  ekin = 119.461847552738 |  erot = 125.952482092809 | edyn = 245.414329645548 | ebond = 41.5707406616591 | eexcv = 0 | estk = -824.717977808099 | ehbond = -332.929741202632 | exstk = -139.303098540434 | ecoaxstk = 0 | edh = 29.2443412835437 | epot = -1226.13573560596 | etot = -980.721405960414
+172000  ekin = 136.965544612385 |  erot = 140.430635900398 | edyn = 277.396180512784 | ebond = 49.4747681056253 | eexcv = 0 | estk = -828.193690518137 | ehbond = -319.449387610648 | exstk = -147.166282760544 | ecoaxstk = 0 | edh = 29.1941672945237 | epot = -1216.14042548918 | etot = -938.744244976397
+172100  ekin = 135.687796706329 |  erot = 151.801020408941 | edyn = 287.48881711527 | ebond = 45.6562760955209 | eexcv = 0 | estk = -813.179179626417 | ehbond = -340.140243842593 | exstk = -143.121064520699 | ecoaxstk = 0 | edh = 29.1642838810854 | epot = -1221.6199280131 | etot = -934.131110897833
+172200  ekin = 126.561829020646 |  erot = 125.415838551683 | edyn = 251.977667572329 | ebond = 47.1700533281472 | eexcv = 0 | estk = -812.572866759099 | ehbond = -337.263659585414 | exstk = -151.575944439133 | ecoaxstk = 0 | edh = 28.923448828651 | epot = -1225.31896862685 | etot = -973.341301054519
+172300  ekin = 131.690442693558 |  erot = 134.184126327987 | edyn = 265.874569021545 | ebond = 41.8652526359831 | eexcv = 0 | estk = -816.329109145703 | ehbond = -353.714728752379 | exstk = -142.743255073266 | ecoaxstk = 0 | edh = 29.207770677843 | epot = -1241.71406965752 | etot = -975.839500635977
+172400  ekin = 128.510146687838 |  erot = 125.53544155362 | edyn = 254.045588241457 | ebond = 46.92705333596 | eexcv = 0 | estk = -814.259675125407 | ehbond = -355.650244046605 | exstk = -154.240575753289 | ecoaxstk = 0 | edh = 28.9968970813352 | epot = -1248.22654450801 | etot = -994.180956266549
+172500  ekin = 133.913895618587 |  erot = 111.74627766631 | edyn = 245.660173284897 | ebond = 50.6593845969323 | eexcv = 0 | estk = -815.201645275479 | ehbond = -348.619623772515 | exstk = -160.948234228124 | ecoaxstk = 0 | edh = 28.2813484877358 | epot = -1245.82877019145 | etot = -1000.16859690655
+172600  ekin = 119.940990383939 |  erot = 121.749249810726 | edyn = 241.690240194665 | ebond = 42.6500235089369 | eexcv = 0 | estk = -795.324605962863 | ehbond = -346.052525895974 | exstk = -150.360313767549 | ecoaxstk = 0 | edh = 28.2902792998623 | epot = -1220.79714281759 | etot = -979.106902622922
+172700  ekin = 125.669079872121 |  erot = 161.02243145718 | edyn = 286.6915113293 | ebond = 38.1140389453127 | eexcv = 0 | estk = -807.522882808966 | ehbond = -340.848931419235 | exstk = -148.885151948937 | ecoaxstk = 0 | edh = 28.6553385673926 | epot = -1230.48758866443 | etot = -943.796077335132
+172800  ekin = 130.042823367806 |  erot = 126.110301663255 | edyn = 256.153125031061 | ebond = 42.3972654467867 | eexcv = 0 | estk = -821.503500194659 | ehbond = -334.389378727277 | exstk = -150.117531922556 | ecoaxstk = 0 | edh = 28.9252194871912 | epot = -1234.68792591051 | etot = -978.534800879453
+172900  ekin = 127.134857080792 |  erot = 134.681876623286 | edyn = 261.816733704078 | ebond = 45.9545676717954 | eexcv = 0 | estk = -824.040004845194 | ehbond = -323.754349375794 | exstk = -155.473586137702 | ecoaxstk = 0 | edh = 28.7086332678555 | epot = -1228.60473941904 | etot = -966.78800571496
+173000  ekin = 123.177939768294 |  erot = 140.746919436157 | edyn = 263.924859204451 | ebond = 44.5345870241494 | eexcv = 0 | estk = -823.902653743313 | ehbond = -309.700979216234 | exstk = -145.411332598765 | ecoaxstk = 0 | edh = 29.701210740127 | epot = -1204.77916779404 | etot = -940.854308589584
+173100  ekin = 139.79955281644 |  erot = 134.794953504305 | edyn = 274.594506320745 | ebond = 42.1450245045514 | eexcv = 0 | estk = -805.517996481442 | ehbond = -327.510924981057 | exstk = -144.040796535477 | ecoaxstk = 0 | edh = 29.4214765028705 | epot = -1205.50321699055 | etot = -930.908710669809
+173200  ekin = 140.858172987082 |  erot = 143.419353392364 | edyn = 284.277526379446 | ebond = 36.19235136463 | eexcv = 0 | estk = -821.037397964896 | ehbond = -331.275342747351 | exstk = -145.929885014915 | ecoaxstk = 0 | edh = 29.3142282625221 | epot = -1232.73604610001 | etot = -948.458519720564
+173300  ekin = 128.597033815966 |  erot = 127.877839562126 | edyn = 256.474873378093 | ebond = 46.1618742359825 | eexcv = 0 | estk = -820.94097348201 | ehbond = -329.953886451386 | exstk = -139.15097616205 | ecoaxstk = 0 | edh = 28.8512689690722 | epot = -1215.03269289039 | etot = -958.557819512298
+173400  ekin = 132.262633823894 |  erot = 136.155682345747 | edyn = 268.418316169641 | ebond = 36.8022351401536 | eexcv = 0 | estk = -816.268950363562 | ehbond = -318.077118698998 | exstk = -154.404557435338 | ecoaxstk = 0 | edh = 28.684098924881 | epot = -1223.26429243286 | etot = -954.845976263222
+173500  ekin = 144.967041690933 |  erot = 121.710932080734 | edyn = 266.677973771668 | ebond = 36.1862866725074 | eexcv = 0 | estk = -827.876453132092 | ehbond = -315.204336433841 | exstk = -143.549760507422 | ecoaxstk = 0 | edh = 29.4045287107274 | epot = -1221.03973469012 | etot = -954.361760918453
+173600  ekin = 148.960705058852 |  erot = 128.900496295168 | edyn = 277.86120135402 | ebond = 38.1141047674793 | eexcv = 0 | estk = -812.433217101514 | ehbond = -345.545502494264 | exstk = -142.366404919017 | ecoaxstk = 0 | edh = 29.2782902954878 | epot = -1232.95272945183 | etot = -955.091528097807
+173700  ekin = 139.034526644827 |  erot = 127.762379555907 | edyn = 266.796906200734 | ebond = 34.291713446515 | eexcv = 0.247555613429711 | estk = -794.16079353368 | ehbond = -336.025959244281 | exstk = -158.430844358033 | ecoaxstk = 0 | edh = 28.7059736922075 | epot = -1225.37235438384 | etot = -958.575448183108
+173800  ekin = 138.305843688033 |  erot = 129.797315292288 | edyn = 268.103158980322 | ebond = 40.8867091811943 | eexcv = 0 | estk = -801.300484132609 | ehbond = -361.299758052508 | exstk = -148.175847602762 | ecoaxstk = 0 | edh = 29.0478443572268 | epot = -1240.84153624946 | etot = -972.738377269136
+173900  ekin = 125.961604892361 |  erot = 115.55531393093 | edyn = 241.516918823291 | ebond = 39.318606481216 | eexcv = 0 | estk = -799.704298073721 | ehbond = -336.846383309282 | exstk = -141.839874847548 | ecoaxstk = 0 | edh = 29.6513513195904 | epot = -1209.42059842975 | etot = -967.903679606454
+174000  ekin = 125.670161464793 |  erot = 146.163425046915 | edyn = 271.833586511708 | ebond = 41.6586116980789 | eexcv = 0 | estk = -819.674798234255 | ehbond = -327.73375061949 | exstk = -143.039552414748 | ecoaxstk = 0 | edh = 29.695421323348 | epot = -1219.09406824707 | etot = -947.260481735359
+174100  ekin = 144.233937000158 |  erot = 122.454055607759 | edyn = 266.687992607916 | ebond = 29.7081461127904 | eexcv = 0 | estk = -816.135280172826 | ehbond = -327.129199329048 | exstk = -137.508937159611 | ecoaxstk = 0 | edh = 29.728405344296 | epot = -1221.3368652044 | etot = -954.648872596483
+174200  ekin = 136.847050329312 |  erot = 136.635085165615 | edyn = 273.482135494927 | ebond = 46.6514412240642 | eexcv = 0 | estk = -820.678276216129 | ehbond = -335.080276675623 | exstk = -141.1790426568 | ecoaxstk = 0 | edh = 29.6345021178221 | epot = -1220.65165220667 | etot = -947.169516711739
+174300  ekin = 126.645318057348 |  erot = 131.40062990048 | edyn = 258.045947957828 | ebond = 38.8124889003224 | eexcv = 0 | estk = -807.623314885223 | ehbond = -345.19798758848 | exstk = -136.566160714291 | ecoaxstk = 0 | edh = 29.6690785881925 | epot = -1220.90589569948 | etot = -962.859947741651
+174400  ekin = 128.327475739932 |  erot = 144.602060157865 | edyn = 272.929535897797 | ebond = 40.0011137990944 | eexcv = 0 | estk = -807.581941117593 | ehbond = -355.745190866992 | exstk = -140.24974291209 | ecoaxstk = 0 | edh = 29.6382105936758 | epot = -1233.9375505039 | etot = -961.008014606108
+174500  ekin = 124.219410789738 |  erot = 146.690617471305 | edyn = 270.910028261043 | ebond = 42.2860493835571 | eexcv = 0 | estk = -815.664817785415 | ehbond = -340.238144031882 | exstk = -139.650668422226 | ecoaxstk = 0 | edh = 29.2566975179936 | epot = -1224.01088333797 | etot = -953.10085507693
+174600  ekin = 129.057582895828 |  erot = 123.414197959727 | edyn = 252.471780855555 | ebond = 45.1780906960005 | eexcv = 0 | estk = -814.720624067105 | ehbond = -342.582419165621 | exstk = -143.100432674638 | ecoaxstk = 0 | edh = 29.5496302607875 | epot = -1225.67575495058 | etot = -973.203974095022
+174700  ekin = 121.174562077152 |  erot = 119.473255197616 | edyn = 240.647817274769 | ebond = 43.3284164393275 | eexcv = 0 | estk = -813.211875547325 | ehbond = -337.148763007278 | exstk = -150.611903067908 | ecoaxstk = 0 | edh = 29.2556926989469 | epot = -1228.38843248424 | etot = -987.740615209467
+174800  ekin = 140.374566789753 |  erot = 121.619228436324 | edyn = 261.993795226078 | ebond = 44.3899440712458 | eexcv = 0 | estk = -804.306360077408 | ehbond = -331.315690903488 | exstk = -150.210494876744 | ecoaxstk = 0 | edh = 29.3913731498464 | epot = -1212.05122863655 | etot = -950.057433410469
+174900  ekin = 131.473873576317 |  erot = 129.059200206672 | edyn = 260.533073782989 | ebond = 41.2484117028523 | eexcv = 0 | estk = -799.671645257482 | ehbond = -327.328269863937 | exstk = -143.019803021487 | ecoaxstk = 0 | edh = 29.737828659234 | epot = -1199.03347778082 | etot = -938.500403997831
+175000  ekin = 129.398688010568 |  erot = 156.351541318968 | edyn = 285.750229329536 | ebond = 47.38045086432 | eexcv = 0 | estk = -834.87292605157 | ehbond = -316.557080823564 | exstk = -149.934433702264 | ecoaxstk = 0 | edh = 29.9100391683686 | epot = -1224.07395054471 | etot = -938.323721215174
+175100  ekin = 131.750370167244 |  erot = 131.846649470618 | edyn = 263.597019637863 | ebond = 42.0202833068148 | eexcv = 0 | estk = -814.164152697887 | ehbond = -323.094615204972 | exstk = -145.153225142836 | ecoaxstk = 0 | edh = 29.7842237339829 | epot = -1210.6074860049 | etot = -947.010466367035
+175200  ekin = 133.145898868647 |  erot = 144.476519350032 | edyn = 277.622418218679 | ebond = 49.2728957287208 | eexcv = 0 | estk = -821.438045815775 | ehbond = -338.896272022688 | exstk = -142.124061598968 | ecoaxstk = 0 | edh = 29.7371782652667 | epot = -1223.44830544344 | etot = -945.825887224763
+175300  ekin = 127.226420305257 |  erot = 134.579506859233 | edyn = 261.80592716449 | ebond = 51.2208413316109 | eexcv = 0 | estk = -830.070300587587 | ehbond = -329.775482215376 | exstk = -150.737262520331 | ecoaxstk = 0 | edh = 29.3509907651255 | epot = -1230.01121322656 | etot = -968.205286062068
+175400  ekin = 130.38094445047 |  erot = 134.471198188685 | edyn = 264.852142639155 | ebond = 44.2951479747027 | eexcv = 0 | estk = -822.466691257243 | ehbond = -339.650202387674 | exstk = -141.014333530611 | ecoaxstk = 0 | edh = 29.1500428478789 | epot = -1229.68603635295 | etot = -964.833893713792
+175500  ekin = 116.113163767344 |  erot = 131.454585655566 | edyn = 247.56774942291 | ebond = 44.0826755981123 | eexcv = 0 | estk = -818.171626350352 | ehbond = -350.518965493989 | exstk = -148.501385982358 | ecoaxstk = 0 | edh = 28.983062031303 | epot = -1244.12624019728 | etot = -996.558490774372
+175600  ekin = 119.321130881767 |  erot = 123.347286030435 | edyn = 242.668416912203 | ebond = 46.453212218678 | eexcv = 0 | estk = -823.550927063083 | ehbond = -332.56354416748 | exstk = -147.883536119013 | ecoaxstk = 0 | edh = 29.0752141316513 | epot = -1228.46958099925 | etot = -985.801164087044
+175700  ekin = 113.388871085524 |  erot = 127.522155154052 | edyn = 240.911026239575 | ebond = 38.3585895216617 | eexcv = 0 | estk = -814.108287751248 | ehbond = -328.272437628529 | exstk = -154.94527424588 | ecoaxstk = 0 | edh = 28.7425003296299 | epot = -1230.22490977436 | etot = -989.31388353479
+175800  ekin = 128.115337804136 |  erot = 123.575891637736 | edyn = 251.691229441873 | ebond = 37.0922439906004 | eexcv = 0 | estk = -828.206240258195 | ehbond = -346.671595469986 | exstk = -141.491902216306 | ecoaxstk = 0 | edh = 29.16810493611 | epot = -1250.10938901778 | etot = -998.418159575903
+175900  ekin = 126.338707406444 |  erot = 126.397402225618 | edyn = 252.736109632062 | ebond = 36.6065982783044 | eexcv = 0 | estk = -822.037179191997 | ehbond = -341.172871696242 | exstk = -147.271413092597 | ecoaxstk = 0 | edh = 29.2116826677152 | epot = -1244.66318303482 | etot = -991.927073402753
+176000  ekin = 131.798406726893 |  erot = 137.429003923976 | edyn = 269.227410650869 | ebond = 37.1069218175543 | eexcv = 0 | estk = -829.062415743073 | ehbond = -351.304853262158 | exstk = -134.590679166033 | ecoaxstk = 0 | edh = 29.2842581648034 | epot = -1248.56676818891 | etot = -979.339357538037
+176100  ekin = 128.612567823782 |  erot = 118.479211081239 | edyn = 247.091778905021 | ebond = 40.3576101453879 | eexcv = 0 | estk = -817.250575457832 | ehbond = -335.880155680238 | exstk = -143.670060169677 | ecoaxstk = 0 | edh = 28.7121182615214 | epot = -1227.73106290084 | etot = -980.639283995816
+176200  ekin = 116.750838276662 |  erot = 128.093943828942 | edyn = 244.844782105604 | ebond = 41.1631642817487 | eexcv = 0 | estk = -801.619385544832 | ehbond = -349.609884413533 | exstk = -152.998526557793 | ecoaxstk = 0 | edh = 28.7133379642048 | epot = -1234.35129427021 | etot = -989.506512164602
+176300  ekin = 128.775233801011 |  erot = 132.196391245699 | edyn = 260.97162504671 | ebond = 35.5077415037408 | eexcv = 0 | estk = -815.911169429467 | ehbond = -344.057657956781 | exstk = -145.474821962506 | ecoaxstk = 0 | edh = 28.7089686306138 | epot = -1241.2269392144 | etot = -980.25531416769
+176400  ekin = 114.300477235376 |  erot = 132.147709283356 | edyn = 246.448186518732 | ebond = 32.9801801155709 | eexcv = 0 | estk = -803.750394344535 | ehbond = -349.087783854603 | exstk = -146.043267220998 | ecoaxstk = 0 | edh = 28.6737515247055 | epot = -1237.22751377986 | etot = -990.779327261127
+176500  ekin = 115.118694153828 |  erot = 147.713070638396 | edyn = 262.831764792224 | ebond = 36.1108351879228 | eexcv = 0 | estk = -829.405315812356 | ehbond = -315.315818614974 | exstk = -153.288588797191 | ecoaxstk = 0 | edh = 28.9260170619764 | epot = -1232.97287097462 | etot = -970.141106182398
+176600  ekin = 122.988596236716 |  erot = 134.450874352133 | edyn = 257.439470588849 | ebond = 39.5940822171963 | eexcv = 0 | estk = -819.377763420358 | ehbond = -337.199925124437 | exstk = -149.329508768837 | ecoaxstk = 0 | edh = 29.086892985017 | epot = -1237.22622211142 | etot = -979.78675152257
+176700  ekin = 121.086846845828 |  erot = 126.964186746956 | edyn = 248.051033592783 | ebond = 43.3717387944904 | eexcv = 0 | estk = -824.197377359476 | ehbond = -333.640295362808 | exstk = -146.259049799023 | ecoaxstk = 0 | edh = 28.9421425268718 | epot = -1231.78284119994 | etot = -983.731807607161
+176800  ekin = 121.980568708737 |  erot = 122.683484224195 | edyn = 244.664052932932 | ebond = 44.787041698308 | eexcv = 0 | estk = -813.558472107048 | ehbond = -328.942930622316 | exstk = -153.83283307188 | ecoaxstk = 0 | edh = 28.8735191922875 | epot = -1222.67367491065 | etot = -978.009621977717
+176900  ekin = 133.802804917728 |  erot = 146.830722440143 | edyn = 280.633527357871 | ebond = 44.1134589564008 | eexcv = 0 | estk = -818.202629113436 | ehbond = -342.096272409169 | exstk = -153.945592444404 | ecoaxstk = 0 | edh = 29.2310454187578 | epot = -1240.89998959185 | etot = -960.266462233981
+177000  ekin = 133.94611370665 |  erot = 146.949269129914 | edyn = 280.895382836563 | ebond = 30.2535185663618 | eexcv = 0 | estk = -824.343504280918 | ehbond = -324.454589784234 | exstk = -148.196131987229 | ecoaxstk = 0 | edh = 29.2979386421543 | epot = -1237.44276884386 | etot = -956.547386007302
+177100  ekin = 133.391617606981 |  erot = 131.346621295995 | edyn = 264.738238902976 | ebond = 44.1433498550709 | eexcv = 0 | estk = -814.788481545327 | ehbond = -325.420306752842 | exstk = -150.605029112313 | ecoaxstk = 0 | edh = 28.811396017547 | epot = -1217.85907153786 | etot = -953.120832634888
+177200  ekin = 119.511987541723 |  erot = 130.529426614802 | edyn = 250.041414156526 | ebond = 48.6664710109269 | eexcv = 0 | estk = -811.476790521345 | ehbond = -331.966817424265 | exstk = -153.426090444924 | ecoaxstk = 0 | edh = 28.7591205476403 | epot = -1219.44410683197 | etot = -969.402692675441
+177300  ekin = 133.283104048362 |  erot = 143.798981359927 | edyn = 277.082085408288 | ebond = 50.365425477938 | eexcv = 0 | estk = -814.850485295932 | ehbond = -330.842758876817 | exstk = -145.541939661331 | ecoaxstk = 0 | edh = 29.2940375669956 | epot = -1211.57572078915 | etot = -934.493635380859
+177400  ekin = 136.332244026241 |  erot = 135.419356086148 | edyn = 271.751600112389 | ebond = 41.6190066596781 | eexcv = 0 | estk = -803.491217273909 | ehbond = -331.920954338815 | exstk = -148.797686574569 | ecoaxstk = 0 | edh = 28.8018752536853 | epot = -1213.78897627393 | etot = -942.037376161541
+177500  ekin = 133.623217996189 |  erot = 141.200509043805 | edyn = 274.823727039993 | ebond = 35.7877248385782 | eexcv = 0 | estk = -794.473563476625 | ehbond = -341.496609441691 | exstk = -153.294080806499 | ecoaxstk = 0 | edh = 28.5266745346851 | epot = -1224.94985435155 | etot = -950.126127311559
+177600  ekin = 127.627420162637 |  erot = 127.281164019125 | edyn = 254.908584181762 | ebond = 37.2762943892219 | eexcv = 0 | estk = -798.745234947862 | ehbond = -347.150455372679 | exstk = -146.580088644966 | ecoaxstk = 0 | edh = 28.3798850958788 | epot = -1226.81959948041 | etot = -971.911015298645
+177700  ekin = 133.211075598202 |  erot = 131.954726613524 | edyn = 265.165802211726 | ebond = 38.7910105296928 | eexcv = 0 | estk = -796.453097239572 | ehbond = -350.242669335777 | exstk = -153.289932948128 | ecoaxstk = 0 | edh = 28.179112060798 | epot = -1233.01557693299 | etot = -967.84977472126
+177800  ekin = 134.047044404157 |  erot = 134.219350743033 | edyn = 268.26639514719 | ebond = 41.5648535400066 | eexcv = 0 | estk = -817.724703538536 | ehbond = -348.191061949445 | exstk = -159.232827123095 | ecoaxstk = 0 | edh = 28.7131542155538 | epot = -1254.87058485552 | etot = -986.604189708325
+177900  ekin = 128.045964308921 |  erot = 124.743829280295 | edyn = 252.789793589215 | ebond = 39.5233334880157 | eexcv = 0 | estk = -816.24637507738 | ehbond = -346.301888044072 | exstk = -146.125569320576 | ecoaxstk = 0 | edh = 29.1115464532962 | epot = -1240.03895250072 | etot = -987.249158911501
+178000  ekin = 140.262228177501 |  erot = 113.945303110415 | edyn = 254.207531287916 | ebond = 44.0314182575767 | eexcv = 0 | estk = -830.802053413487 | ehbond = -333.775792684944 | exstk = -145.47504037745 | ecoaxstk = 0 | edh = 28.984346802224 | epot = -1237.03712141608 | etot = -982.829590128164
+178100  ekin = 132.486086084481 |  erot = 116.636361971786 | edyn = 249.122448056268 | ebond = 43.4952019824264 | eexcv = 0 | estk = -814.448602167992 | ehbond = -330.660914928005 | exstk = -147.651097362114 | ecoaxstk = 0 | edh = 29.1482596782838 | epot = -1220.1171527974 | etot = -970.994704741133
+178200  ekin = 147.150858883747 |  erot = 118.104753394195 | edyn = 265.255612277942 | ebond = 42.014350559321 | eexcv = 0 | estk = -829.839916088088 | ehbond = -337.048525815894 | exstk = -138.583499159122 | ecoaxstk = 0 | edh = 30.2165139210504 | epot = -1233.24107658273 | etot = -967.98546430479
+178300  ekin = 118.599482402166 |  erot = 152.541795216777 | edyn = 271.141277618943 | ebond = 41.5011449907451 | eexcv = 0 | estk = -829.773664087808 | ehbond = -332.848693341939 | exstk = -138.452778739409 | ecoaxstk = 0 | edh = 30.1539927449924 | epot = -1229.41999843342 | etot = -958.278720814475
+178400  ekin = 131.485595885615 |  erot = 138.179139370319 | edyn = 269.664735255934 | ebond = 49.6734802186978 | eexcv = 0 | estk = -808.941796821138 | ehbond = -326.22457545138 | exstk = -151.622802075878 | ecoaxstk = 0 | edh = 29.221560612983 | epot = -1207.89413351671 | etot = -938.229398260781
+178500  ekin = 134.106589046129 |  erot = 122.057805584311 | edyn = 256.16439463044 | ebond = 42.3501579908516 | eexcv = 0 | estk = -797.09684740542 | ehbond = -348.388771818034 | exstk = -148.942696100989 | ecoaxstk = 0 | edh = 29.195602907385 | epot = -1222.88255442621 | etot = -966.718159795766
+178600  ekin = 129.933434584862 |  erot = 135.66981187588 | edyn = 265.603246460742 | ebond = 41.6289939555255 | eexcv = 0 | estk = -803.617865999057 | ehbond = -352.138465265712 | exstk = -142.931113422351 | ecoaxstk = 0 | edh = 29.2900726505728 | epot = -1227.76837808102 | etot = -962.16513162028
+178700  ekin = 144.574457676106 |  erot = 129.387753261607 | edyn = 273.962210937712 | ebond = 36.1325759195506 | eexcv = 0 | estk = -800.536237154452 | ehbond = -333.843621738517 | exstk = -152.988402548152 | ecoaxstk = 0 | edh = 28.6061276394564 | epot = -1222.62955788211 | etot = -948.667346944402
+178800  ekin = 138.437138735725 |  erot = 139.914467182172 | edyn = 278.351605917897 | ebond = 46.9730821667322 | eexcv = 0 | estk = -796.843520212093 | ehbond = -328.900264097457 | exstk = -140.057805252547 | ecoaxstk = 0 | edh = 28.9325707785124 | epot = -1189.89593661685 | etot = -911.544330698956
+178900  ekin = 129.997944708324 |  erot = 145.393692048669 | edyn = 275.391636756994 | ebond = 40.4794370989954 | eexcv = 0.545493755834804 | estk = -805.916964533613 | ehbond = -314.372687163961 | exstk = -148.093932048104 | ecoaxstk = 0 | edh = 29.3842152007664 | epot = -1197.97443769008 | etot = -922.582800933088
+179000  ekin = 133.436593265652 |  erot = 130.19166286827 | edyn = 263.628256133922 | ebond = 36.5412178751005 | eexcv = 0 | estk = -792.091220309806 | ehbond = -316.449326691556 | exstk = -152.779477197867 | ecoaxstk = 0 | edh = 29.5956248777354 | epot = -1195.18318144639 | etot = -931.554925312472
+179100  ekin = 154.047844520218 |  erot = 137.965075364119 | edyn = 292.012919884337 | ebond = 34.0310456401789 | eexcv = 0.575030666966698 | estk = -814.331411913916 | ehbond = -317.26933010619 | exstk = -148.341682988374 | ecoaxstk = 0 | edh = 29.3242878317917 | epot = -1216.01206086954 | etot = -923.999140985205
+179200  ekin = 149.508875263413 |  erot = 124.929395176791 | edyn = 274.438270440203 | ebond = 39.4586872087403 | eexcv = 0 | estk = -815.820424741573 | ehbond = -322.605931291318 | exstk = -142.265229668339 | ecoaxstk = 0 | edh = 28.8612728566789 | epot = -1212.37162563581 | etot = -937.933355195607
+179300  ekin = 148.066600945588 |  erot = 125.610826060913 | edyn = 273.677427006501 | ebond = 35.8491289401012 | eexcv = 0 | estk = -822.185015759307 | ehbond = -306.070351560988 | exstk = -141.064008989697 | ecoaxstk = 0 | edh = 29.2364828964679 | epot = -1204.23376447342 | etot = -930.556337466922
+179400  ekin = 125.052479693672 |  erot = 135.606883836773 | edyn = 260.659363530446 | ebond = 32.1558021251065 | eexcv = 0 | estk = -801.489537497593 | ehbond = -310.992301786865 | exstk = -151.154430551963 | ecoaxstk = 0 | edh = 29.6748765775321 | epot = -1201.80559113378 | etot = -941.146227603337
+179500  ekin = 116.844653847152 |  erot = 150.089796143726 | edyn = 266.934449990878 | ebond = 41.1799107747869 | eexcv = 0 | estk = -814.470648742286 | ehbond = -308.878351632299 | exstk = -147.962293560062 | ecoaxstk = 0 | edh = 30.1332944122499 | epot = -1199.99808874761 | etot = -933.063638756732
+179600  ekin = 130.95940435114 |  erot = 122.065754377569 | edyn = 253.025158728709 | ebond = 48.1743342968502 | eexcv = 0 | estk = -834.710392513681 | ehbond = -310.610851278075 | exstk = -133.106850768771 | ecoaxstk = 0 | edh = 29.7932468816496 | epot = -1200.46051338203 | etot = -947.435354653318
+179700  ekin = 145.640841375444 |  erot = 133.129055284596 | edyn = 278.76989666004 | ebond = 40.0673445124446 | eexcv = 0 | estk = -805.616527422899 | ehbond = -334.079558444265 | exstk = -147.981691584382 | ecoaxstk = 0 | edh = 28.8635675307391 | epot = -1218.74686540836 | etot = -939.976968748322
+179800  ekin = 135.412379119955 |  erot = 118.038848244188 | edyn = 253.451227364142 | ebond = 48.2088455509767 | eexcv = 0 | estk = -812.026026700727 | ehbond = -320.440273514227 | exstk = -142.365061199236 | ecoaxstk = 0 | edh = 28.872708108057 | epot = -1197.74980775516 | etot = -944.298580391014
+179900  ekin = 141.910074959412 |  erot = 131.836851007662 | edyn = 273.746925967073 | ebond = 40.3395941179113 | eexcv = 0 | estk = -806.048226151806 | ehbond = -331.174834807939 | exstk = -143.078707881973 | ecoaxstk = 0 | edh = 29.313013199336 | epot = -1210.64916152447 | etot = -936.902235557398
+180000  ekin = 144.012064694707 |  erot = 132.101961712542 | edyn = 276.114026407249 | ebond = 55.152896483031 | eexcv = 0 | estk = -805.615185899119 | ehbond = -332.659886938255 | exstk = -142.215400632266 | ecoaxstk = 0 | edh = 29.5864829175896 | epot = -1195.75109406902 | etot = -919.63706766177
+180100  ekin = 136.198037924599 |  erot = 142.652096660762 | edyn = 278.850134585361 | ebond = 41.8411455362532 | eexcv = 0 | estk = -809.149422623539 | ehbond = -322.088952398179 | exstk = -138.866629827024 | ecoaxstk = 0 | edh = 30.006925321837 | epot = -1198.25693399065 | etot = -919.406799405292
+180200  ekin = 132.795741219206 |  erot = 142.557953031683 | edyn = 275.353694250889 | ebond = 45.8500207091764 | eexcv = 0 | estk = -812.69404800957 | ehbond = -316.806868298274 | exstk = -139.825477962644 | ecoaxstk = 0 | edh = 29.4368777094465 | epot = -1194.03949585186 | etot = -918.685801600976
+180300  ekin = 138.822835653058 |  erot = 141.817145525927 | edyn = 280.639981178985 | ebond = 38.6471856530562 | eexcv = 0 | estk = -821.264616288108 | ehbond = -327.38224980808 | exstk = -141.963884235558 | ecoaxstk = 0 | edh = 29.2477470638845 | epot = -1222.71581761481 | etot = -942.07583643582
+180400  ekin = 122.449844168488 |  erot = 141.439719728954 | edyn = 263.889563897442 | ebond = 45.0131134708155 | eexcv = 0 | estk = -828.286128212394 | ehbond = -342.404870814962 | exstk = -137.880636254237 | ecoaxstk = 0 | edh = 29.4326223478823 | epot = -1234.1258994629 | etot = -970.236335565454
+180500  ekin = 146.202781685041 |  erot = 119.889967400644 | edyn = 266.092749085684 | ebond = 42.7869642798807 | eexcv = 0 | estk = -834.344283247745 | ehbond = -329.564075332715 | exstk = -147.66289937204 | ecoaxstk = 0 | edh = 29.2492264267853 | epot = -1239.53506724583 | etot = -973.442318160151
+180600  ekin = 142.284172738464 |  erot = 134.371357947484 | edyn = 276.655530685948 | ebond = 40.068893217993 | eexcv = 0 | estk = -829.03297570985 | ehbond = -310.000535960673 | exstk = -147.983704014593 | ecoaxstk = 0 | edh = 29.7030625439275 | epot = -1217.24525992319 | etot = -940.589729237247
+180700  ekin = 137.558150770669 |  erot = 142.41343410141 | edyn = 279.97158487208 | ebond = 49.4819111054091 | eexcv = 0 | estk = -824.501957033884 | ehbond = -321.84225800598 | exstk = -146.592550026323 | ecoaxstk = 0 | edh = 30.0854649966303 | epot = -1213.36938896415 | etot = -933.397804092069
+180800  ekin = 134.81205979049 |  erot = 132.094321100505 | edyn = 266.906380890995 | ebond = 45.4924933404103 | eexcv = 0 | estk = -814.460316310771 | ehbond = -288.814553716442 | exstk = -155.882094514841 | ecoaxstk = 0 | edh = 29.9350811024108 | epot = -1183.72939009923 | etot = -916.823009208238
+180900  ekin = 124.658894111768 |  erot = 138.433218850705 | edyn = 263.092112962473 | ebond = 46.2788042582972 | eexcv = 0 | estk = -804.517064460116 | ehbond = -326.815249092647 | exstk = -138.392281574561 | ecoaxstk = 0 | edh = 29.695063154344 | epot = -1193.75072771468 | etot = -930.658614752208
+181000  ekin = 133.98140182861 |  erot = 130.889125999372 | edyn = 264.870527827982 | ebond = 47.1807328815167 | eexcv = 0 | estk = -814.723217785701 | ehbond = -330.797574557176 | exstk = -140.088040372694 | ecoaxstk = 0 | edh = 29.2484660816629 | epot = -1209.17963375239 | etot = -944.309105924409
+181100  ekin = 133.092720466391 |  erot = 129.403192478361 | edyn = 262.495912944752 | ebond = 41.3140978729201 | eexcv = 0 | estk = -822.218155891158 | ehbond = -342.876645098004 | exstk = -142.993686467505 | ecoaxstk = 0 | edh = 29.0135380395595 | epot = -1237.76085154419 | etot = -975.264938599435
+181200  ekin = 134.213514022405 |  erot = 140.642516731468 | edyn = 274.856030753872 | ebond = 35.4014069692015 | eexcv = 0 | estk = -812.070626070443 | ehbond = -332.177502455367 | exstk = -144.258595927819 | ecoaxstk = 0 | edh = 28.9993185223382 | epot = -1224.10599896209 | etot = -949.249968208218
+181300  ekin = 125.853081468687 |  erot = 131.122585364051 | edyn = 256.975666832738 | ebond = 42.7323283981874 | eexcv = 0 | estk = -838.620200593527 | ehbond = -314.515554486625 | exstk = -137.034000184974 | ecoaxstk = 0 | edh = 29.2641330054697 | epot = -1218.17329386147 | etot = -961.197627028732
+181400  ekin = 139.609101281048 |  erot = 137.831907284116 | edyn = 277.441008565165 | ebond = 38.1634151255915 | eexcv = 0 | estk = -814.750547832732 | ehbond = -336.354165224905 | exstk = -142.808573742015 | ecoaxstk = 0 | edh = 29.4090051773566 | epot = -1226.3408664967 | etot = -948.899857931539
+181500  ekin = 128.803616627507 |  erot = 127.527339958629 | edyn = 256.330956586136 | ebond = 42.0847060776971 | eexcv = 0 | estk = -812.882893854249 | ehbond = -330.257058953594 | exstk = -143.50988285443 | ecoaxstk = 0 | edh = 29.2126694441792 | epot = -1215.3524601404 | etot = -959.02150355426
+181600  ekin = 126.145307592355 |  erot = 130.375657609301 | edyn = 256.520965201656 | ebond = 43.9209922319677 | eexcv = 0 | estk = -830.819398407615 | ehbond = -329.088236279259 | exstk = -145.74983438986 | ecoaxstk = 0 | edh = 29.5700215335924 | epot = -1232.16645531117 | etot = -975.645490109518
+181700  ekin = 132.296564996501 |  erot = 141.155763393095 | edyn = 273.452328389596 | ebond = 37.6496646042866 | eexcv = 0 | estk = -830.402802501786 | ehbond = -333.660337486947 | exstk = -139.276355335801 | ecoaxstk = 0 | edh = 29.7812822210207 | epot = -1235.90854849923 | etot = -962.456220109631
+181800  ekin = 130.929051697317 |  erot = 136.364990508026 | edyn = 267.294042205344 | ebond = 45.4254828118927 | eexcv = 0 | estk = -809.708668487756 | ehbond = -321.420055134785 | exstk = -150.274391529475 | ecoaxstk = 0 | edh = 29.4558989778921 | epot = -1206.52173336223 | etot = -939.227691156888
+181900  ekin = 130.366983991277 |  erot = 128.339468413301 | edyn = 258.706452404579 | ebond = 32.5466942756196 | eexcv = 0 | estk = -820.200214133534 | ehbond = -323.382437105314 | exstk = -148.727514113313 | ecoaxstk = 0 | edh = 29.1283906092229 | epot = -1230.63508046732 | etot = -971.92862806274
+182000  ekin = 131.787949654765 |  erot = 136.688141570824 | edyn = 268.476091225589 | ebond = 34.795214625376 | eexcv = 0 | estk = -827.871347370269 | ehbond = -325.602442259011 | exstk = -144.728269925723 | ecoaxstk = 0 | edh = 29.7327846886571 | epot = -1233.67406024097 | etot = -965.197969015381
+182100  ekin = 140.140346092519 |  erot = 141.887875579435 | edyn = 282.028221671954 | ebond = 45.0821829923534 | eexcv = 0 | estk = -830.230084204342 | ehbond = -326.151344974829 | exstk = -135.094704521729 | ecoaxstk = 0 | edh = 29.5537540024472 | epot = -1216.8401967061 | etot = -934.811975034145
+182200  ekin = 132.695371782982 |  erot = 131.291286967505 | edyn = 263.986658750488 | ebond = 40.5879200213404 | eexcv = 0 | estk = -818.73201628486 | ehbond = -337.393835636347 | exstk = -137.996323547381 | ecoaxstk = 0 | edh = 29.4022092133437 | epot = -1224.1320462339 | etot = -960.145387483417
+182300  ekin = 130.616379474278 |  erot = 142.833672630256 | edyn = 273.450052104534 | ebond = 42.5282676591821 | eexcv = 0 | estk = -830.197485340858 | ehbond = -346.188554317516 | exstk = -134.704113735295 | ecoaxstk = 0 | edh = 29.495816748505 | epot = -1239.06606898598 | etot = -965.616016881447
+182400  ekin = 136.843206009981 |  erot = 137.519260989495 | edyn = 274.362466999476 | ebond = 37.6722330352451 | eexcv = 0 | estk = -818.827672668878 | ehbond = -337.431584439832 | exstk = -142.84478345297 | ecoaxstk = 0 | edh = 29.3558880948699 | epot = -1232.07591943157 | etot = -957.713452432089
+182500  ekin = 137.89712096769 |  erot = 127.465937907477 | edyn = 265.363058875167 | ebond = 36.3327068549539 | eexcv = 0 | estk = -796.437847416667 | ehbond = -335.449784817605 | exstk = -154.991439773596 | ecoaxstk = 0 | edh = 28.3324026112635 | epot = -1222.21396254165 | etot = -956.850903666484
+182600  ekin = 120.581590890436 |  erot = 121.95466536383 | edyn = 242.536256254267 | ebond = 43.1863645288763 | eexcv = 0 | estk = -805.289185229737 | ehbond = -347.910955562377 | exstk = -150.910216585247 | ecoaxstk = 0 | edh = 28.5945652150034 | epot = -1232.32942763348 | etot = -989.793171379215
+182700  ekin = 138.156734761161 |  erot = 154.681066774934 | edyn = 292.837801536095 | ebond = 35.7044623726767 | eexcv = 0 | estk = -816.063178551306 | ehbond = -360.52336029549 | exstk = -161.176508106027 | ecoaxstk = 0 | edh = 28.2821361719416 | epot = -1273.7764484082 | etot = -980.93864687211
+182800  ekin = 130.499692615754 |  erot = 134.199683349657 | edyn = 264.699375965411 | ebond = 41.1927630486365 | eexcv = 0 | estk = -805.033042183704 | ehbond = -359.042927267514 | exstk = -158.082737910698 | ecoaxstk = 0 | edh = 28.2423411487124 | epot = -1252.72360316457 | etot = -988.024227199155
+182900  ekin = 115.167765811122 |  erot = 148.036448438839 | edyn = 263.204214249961 | ebond = 42.8254091325593 | eexcv = 0 | estk = -818.61842821995 | ehbond = -348.493152258958 | exstk = -153.540684295983 | ecoaxstk = 0 | edh = 28.6215263493594 | epot = -1249.20532929297 | etot = -986.001115043012
+183000  ekin = 116.590607804167 |  erot = 117.162706334566 | edyn = 233.753314138733 | ebond = 47.0036213654295 | eexcv = 0 | estk = -822.877968508114 | ehbond = -329.770693158364 | exstk = -144.153886936127 | ecoaxstk = 0 | edh = 28.3610173199456 | epot = -1221.43790991723 | etot = -987.684595778498
+183100  ekin = 133.938321120966 |  erot = 126.280985483561 | edyn = 260.219306604527 | ebond = 44.9738654180554 | eexcv = 0 | estk = -801.483909289287 | ehbond = -357.154801210863 | exstk = -155.434032919042 | ecoaxstk = 0 | edh = 27.8790214840478 | epot = -1241.21985651709 | etot = -981.000549912563
+183200  ekin = 140.333164543142 |  erot = 144.764102391595 | edyn = 285.097266934737 | ebond = 37.9365777535712 | eexcv = 0 | estk = -808.997186554504 | ehbond = -354.945314341769 | exstk = -144.904879171061 | ecoaxstk = 0 | edh = 28.0050616782558 | epot = -1242.90574063551 | etot = -957.80847370077
+183300  ekin = 115.944919170689 |  erot = 124.349534124585 | edyn = 240.294453295273 | ebond = 47.7435082574144 | eexcv = 0 | estk = -803.89535049793 | ehbond = -338.100499251016 | exstk = -152.757161182318 | ecoaxstk = 0 | edh = 28.3802000834729 | epot = -1218.62930259038 | etot = -978.334849295103
+183400  ekin = 116.170815916419 |  erot = 121.236796989548 | edyn = 237.407612905967 | ebond = 44.162764713631 | eexcv = 0 | estk = -810.28246542119 | ehbond = -333.076065229671 | exstk = -160.34623206245 | ecoaxstk = 0 | edh = 28.6236629889654 | epot = -1230.91833501071 | etot = -993.510722104748
+183500  ekin = 133.783357319393 |  erot = 138.260783683755 | edyn = 272.044141003148 | ebond = 37.9539963175419 | eexcv = 0 | estk = -803.189123027933 | ehbond = -356.13434946257 | exstk = -147.915175694742 | ecoaxstk = 0 | edh = 29.0654657283805 | epot = -1240.21918613932 | etot = -968.175045136174
+183600  ekin = 124.849961391812 |  erot = 122.038417629063 | edyn = 246.888379020875 | ebond = 35.0233692235547 | eexcv = 0 | estk = -820.999973634094 | ehbond = -346.482754129662 | exstk = -139.566742755503 | ecoaxstk = 0 | edh = 29.812283103245 | epot = -1242.21381819246 | etot = -995.325439171585
+183700  ekin = 132.497264311957 |  erot = 125.937626867465 | edyn = 258.434891179423 | ebond = 41.537553724547 | eexcv = 0 | estk = -824.960771293974 | ehbond = -332.795928051722 | exstk = -152.457129509348 | ecoaxstk = 0 | edh = 29.9333753247432 | epot = -1238.74289980575 | etot = -980.308008626331
+183800  ekin = 129.971994000997 |  erot = 130.791311302069 | edyn = 260.763305303067 | ebond = 37.9904976772759 | eexcv = 0 | estk = -830.970745797604 | ehbond = -338.598875945344 | exstk = -145.349215564948 | ecoaxstk = 0 | edh = 30.1146735792146 | epot = -1246.81366605141 | etot = -986.050360748338
+183900  ekin = 127.692379372557 |  erot = 123.632140337533 | edyn = 251.32451971009 | ebond = 43.6805133638214 | eexcv = 0 | estk = -824.425375881062 | ehbond = -352.235871595759 | exstk = -151.266843142166 | ecoaxstk = 0 | edh = 29.2648484332249 | epot = -1254.98272882194 | etot = -1003.65820911185
+184000  ekin = 128.967916775176 |  erot = 125.130633823467 | edyn = 254.098550598644 | ebond = 43.4231258561529 | eexcv = 0 | estk = -824.859449920813 | ehbond = -340.271239249961 | exstk = -144.028000911542 | ecoaxstk = 0 | edh = 29.3926908710226 | epot = -1236.34287335514 | etot = -982.244322756496
+184100  ekin = 126.009013507009 |  erot = 125.743594448229 | edyn = 251.752607955238 | ebond = 43.5313817154743 | eexcv = 0 | estk = -811.851628885647 | ehbond = -336.280946154689 | exstk = -152.469808751193 | ecoaxstk = 0 | edh = 29.1482734088575 | epot = -1227.9227286672 | etot = -976.170120711959
+184200  ekin = 132.432591193322 |  erot = 145.44243593903 | edyn = 277.875027132353 | ebond = 38.9500259792283 | eexcv = 0 | estk = -796.18052566469 | ehbond = -342.101702821509 | exstk = -142.249439751588 | ecoaxstk = 0 | edh = 29.0109051140048 | epot = -1212.57073714455 | etot = -934.695710012201
+184300  ekin = 131.645976280011 |  erot = 129.653096501323 | edyn = 261.299072781334 | ebond = 44.3415529391505 | eexcv = 0 | estk = -818.938398048589 | ehbond = -339.500574761045 | exstk = -142.80325762581 | ecoaxstk = 0 | edh = 29.248000096185 | epot = -1227.65267740011 | etot = -966.353604618775
+184400  ekin = 122.590302397546 |  erot = 131.501452877391 | edyn = 254.091755274936 | ebond = 35.4806791670723 | eexcv = 0 | estk = -815.70069060359 | ehbond = -339.154193533455 | exstk = -143.261199256407 | ecoaxstk = 0 | edh = 29.0024863198358 | epot = -1233.63291790654 | etot = -979.541162631608
+184500  ekin = 126.948310030703 |  erot = 146.496464680647 | edyn = 273.444774711351 | ebond = 38.148283563045 | eexcv = 0 | estk = -819.499661497331 | ehbond = -348.423715324305 | exstk = -147.462799602405 | ecoaxstk = 0 | edh = 28.6560429833103 | epot = -1248.58184987769 | etot = -975.137075166336
+184600  ekin = 116.880980798699 |  erot = 142.433807144334 | edyn = 259.314787943033 | ebond = 46.7915731662373 | eexcv = 0 | estk = -809.02859111471 | ehbond = -331.476386909251 | exstk = -151.529520098666 | ecoaxstk = 0 | edh = 28.7891632085702 | epot = -1216.45376174782 | etot = -957.138973804786
+184700  ekin = 117.124673141189 |  erot = 120.223638030963 | edyn = 237.348311172152 | ebond = 37.355584077095 | eexcv = 0.458309956041493 | estk = -820.604051604485 | ehbond = -333.224065722109 | exstk = -145.845594873901 | ecoaxstk = 0 | edh = 29.7940849510005 | epot = -1232.06573321636 | etot = -994.717422044206
+184800  ekin = 140.198655166598 |  erot = 131.107815446712 | edyn = 271.30647061331 | ebond = 48.17032859914 | eexcv = 0 | estk = -818.657014789942 | ehbond = -337.417112354368 | exstk = -152.32474493904 | ecoaxstk = 0 | edh = 29.2322097661888 | epot = -1230.99633371802 | etot = -959.68986310471
+184900  ekin = 142.333035085301 |  erot = 144.752612821885 | edyn = 287.085647907186 | ebond = 41.9319939124184 | eexcv = 0 | estk = -832.748425059241 | ehbond = -338.975907424718 | exstk = -146.203682637879 | ecoaxstk = 0 | edh = 28.6831538125403 | epot = -1247.31286739688 | etot = -960.227219489693
+185000  ekin = 134.529490238652 |  erot = 134.197011088766 | edyn = 268.726501327418 | ebond = 42.2807851469669 | eexcv = 0 | estk = -807.034757101483 | ehbond = -343.312621617705 | exstk = -149.670926839048 | ecoaxstk = 0 | edh = 28.3057303007292 | epot = -1229.43179011054 | etot = -960.705288783121
+185100  ekin = 131.785981834189 |  erot = 120.650298009464 | edyn = 252.436279843652 | ebond = 41.5329161545729 | eexcv = 0 | estk = -835.693702806263 | ehbond = -330.133028804054 | exstk = -153.464715695404 | ecoaxstk = 0 | edh = 28.5241631297313 | epot = -1249.23436802142 | etot = -996.798088177765
+185200  ekin = 131.381133337596 |  erot = 124.01192357173 | edyn = 255.393056909326 | ebond = 41.5628598288501 | eexcv = 0 | estk = -833.186518718708 | ehbond = -324.698788978514 | exstk = -148.409820631517 | ecoaxstk = 0 | edh = 28.4988941941001 | epot = -1236.23337430579 | etot = -980.840317396463
+185300  ekin = 122.842973205432 |  erot = 128.250989953192 | edyn = 251.093963158624 | ebond = 40.581501189612 | eexcv = 0 | estk = -829.995967828028 | ehbond = -340.256338482048 | exstk = -147.428552995717 | ecoaxstk = 0 | edh = 28.4262255579225 | epot = -1248.67313255826 | etot = -997.579169399634
+185400  ekin = 131.554744176931 |  erot = 126.771311037507 | edyn = 258.326055214438 | ebond = 31.8455055633841 | eexcv = 0 | estk = -830.855889909941 | ehbond = -324.801724918403 | exstk = -149.572528273578 | ecoaxstk = 0 | edh = 29.0772215489361 | epot = -1244.3074159896 | etot = -985.981360775163
+185500  ekin = 123.77607983918 |  erot = 124.23879082969 | edyn = 248.01487066887 | ebond = 38.2472262416827 | eexcv = 0 | estk = -840.420233072851 | ehbond = -340.604461709576 | exstk = -148.010302330416 | ecoaxstk = 0 | edh = 29.587039915966 | epot = -1261.2007309552 | etot = -1013.18586028633
+185600  ekin = 127.116149979614 |  erot = 125.257966582698 | edyn = 252.374116562312 | ebond = 39.5784061971018 | eexcv = 1.33273176164358 | estk = -836.855007035437 | ehbond = -336.761211317135 | exstk = -153.492682679085 | ecoaxstk = 0 | edh = 29.1465953771697 | epot = -1257.05116769574 | etot = -1004.67705113343
+185700  ekin = 119.332105502204 |  erot = 123.781468585542 | edyn = 243.113574087745 | ebond = 42.4113119024437 | eexcv = 0 | estk = -830.217333265092 | ehbond = -334.983881820285 | exstk = -149.931830336737 | ecoaxstk = 0 | edh = 29.1680773041746 | epot = -1243.5536562155 | etot = -1000.44008212775
+185800  ekin = 125.220806977311 |  erot = 136.992618405667 | edyn = 262.213425382979 | ebond = 33.6883485663975 | eexcv = 0 | estk = -840.118345695901 | ehbond = -320.171909404888 | exstk = -158.409694327559 | ecoaxstk = 0 | edh = 29.0894843230612 | epot = -1255.92211653889 | etot = -993.70869115591
+185900  ekin = 128.916980894157 |  erot = 140.469007298498 | edyn = 269.385988192655 | ebond = 37.1269069889159 | eexcv = 0 | estk = -816.117835804242 | ehbond = -343.756707608174 | exstk = -144.636758605526 | ecoaxstk = 0 | edh = 29.4561335744094 | epot = -1237.92826145462 | etot = -968.542273261961
+186000  ekin = 122.893553128438 |  erot = 134.443866304543 | edyn = 257.337419432981 | ebond = 44.8929504844285 | eexcv = 0 | estk = -822.570776687231 | ehbond = -340.264292733083 | exstk = -137.757666585407 | ecoaxstk = 0 | edh = 29.4169268669369 | epot = -1226.28285865436 | etot = -968.945439221374
+186100  ekin = 118.707089032877 |  erot = 130.118003777948 | edyn = 248.825092810825 | ebond = 28.996140730349 | eexcv = 0 | estk = -832.783431078931 | ehbond = -317.30842073233 | exstk = -156.527732619243 | ecoaxstk = 0 | edh = 28.6215708179421 | epot = -1249.00187288221 | etot = -1000.17678007139
+186200  ekin = 127.842749875567 |  erot = 151.37659980796 | edyn = 279.219349683527 | ebond = 42.434955013333 | eexcv = 0 | estk = -812.362296150632 | ehbond = -350.030333373745 | exstk = -155.729182270286 | ecoaxstk = 0 | edh = 28.4138606112342 | epot = -1247.2729961701 | etot = -968.053646486569
+186300  ekin = 127.32111691235 |  erot = 128.883818490056 | edyn = 256.204935402406 | ebond = 44.0687442048783 | eexcv = 0 | estk = -831.99264102445 | ehbond = -332.926186544691 | exstk = -138.839745301529 | ecoaxstk = 0 | edh = 28.6050754936599 | epot = -1231.08475317213 | etot = -974.879817769725
+186400  ekin = 126.564570366243 |  erot = 138.017580571013 | edyn = 264.582150937256 | ebond = 44.0817004000856 | eexcv = 0 | estk = -815.463188087629 | ehbond = -338.672779685503 | exstk = -130.387730941523 | ecoaxstk = 0 | edh = 28.9984032004201 | epot = -1211.44359511415 | etot = -946.861444176893
+186500  ekin = 132.084814556121 |  erot = 123.441397297937 | edyn = 255.526211854058 | ebond = 37.1294247779 | eexcv = 0 | estk = -812.151516660654 | ehbond = -346.051929836017 | exstk = -146.683404249879 | ecoaxstk = 0 | edh = 28.809619355787 | epot = -1238.94780661286 | etot = -983.421594758805
+186600  ekin = 136.421206624547 |  erot = 124.609405489213 | edyn = 261.030612113761 | ebond = 41.4557578926403 | eexcv = 0 | estk = -833.964349932789 | ehbond = -339.33018408442 | exstk = -151.346723600269 | ecoaxstk = 0 | edh = 29.3930503584296 | epot = -1253.79244936641 | etot = -992.761837252647
+186700  ekin = 126.211571569599 |  erot = 124.670622192688 | edyn = 250.882193762288 | ebond = 35.9947997560341 | eexcv = 0 | estk = -830.976953286527 | ehbond = -326.445532786122 | exstk = -141.584284613724 | ecoaxstk = 0 | edh = 29.3362141412265 | epot = -1233.67575678911 | etot = -982.793563026825
+186800  ekin = 124.98511147851 |  erot = 124.060581633366 | edyn = 249.045693111876 | ebond = 41.9481763969876 | eexcv = 0 | estk = -824.349046033999 | ehbond = -324.590579271488 | exstk = -142.038502215583 | ecoaxstk = 0 | edh = 28.9823908540042 | epot = -1220.04756027008 | etot = -971.001867158203
+186900  ekin = 139.858535726166 |  erot = 129.075880123371 | edyn = 268.934415849537 | ebond = 36.1248295082535 | eexcv = 0 | estk = -815.239615536814 | ehbond = -335.519822269321 | exstk = -143.034165660343 | ecoaxstk = 0 | edh = 28.7477164584223 | epot = -1228.9210574998 | etot = -959.986641650264
+187000  ekin = 126.336937442117 |  erot = 125.450684819223 | edyn = 251.787622261341 | ebond = 44.1900254719823 | eexcv = 0 | estk = -821.715432750251 | ehbond = -347.70688087287 | exstk = -143.999822290164 | ecoaxstk = 0 | edh = 28.7108251476717 | epot = -1240.52128529363 | etot = -988.733663032291
+187100  ekin = 139.917638698389 |  erot = 136.295345125531 | edyn = 276.21298382392 | ebond = 45.298915690149 | eexcv = 0 | estk = -827.500065326673 | ehbond = -340.822254484074 | exstk = -148.677063780246 | ecoaxstk = 0 | edh = 28.953929382084 | epot = -1242.74653851876 | etot = -966.53355469484
+187200  ekin = 125.730663950457 |  erot = 129.880639361621 | edyn = 255.611303312078 | ebond = 45.4862598372925 | eexcv = 0 | estk = -820.083083604923 | ehbond = -332.156840848359 | exstk = -143.480022885115 | ecoaxstk = 0 | edh = 29.0822493447076 | epot = -1221.1514381564 | etot = -965.540134844319
+187300  ekin = 131.393828644887 |  erot = 134.565330057046 | edyn = 265.959158701933 | ebond = 47.4509733807559 | eexcv = 0 | estk = -819.327521572546 | ehbond = -329.783564384041 | exstk = -142.362608845221 | ecoaxstk = 0 | edh = 28.5216324371006 | epot = -1215.50108898395 | etot = -949.541930282018
+187400  ekin = 141.242886376253 |  erot = 128.320600274476 | edyn = 269.563486650729 | ebond = 39.3168053063843 | eexcv = 0 | estk = -810.02277342805 | ehbond = -322.213525823817 | exstk = -141.422566506324 | ecoaxstk = 0 | edh = 29.0376437249574 | epot = -1205.30441672685 | etot = -935.74093007612
+187500  ekin = 140.549980138301 |  erot = 137.119521404884 | edyn = 277.669501543185 | ebond = 41.9002084071052 | eexcv = 0 | estk = -813.822841743003 | ehbond = -318.724921315938 | exstk = -151.237964428201 | ecoaxstk = 0 | edh = 29.2656036142951 | epot = -1212.61991546574 | etot = -934.950413922557
+187600  ekin = 136.436765481714 |  erot = 124.367695094953 | edyn = 260.804460576667 | ebond = 39.5958651867213 | eexcv = 0 | estk = -822.666546558026 | ehbond = -315.79426055486 | exstk = -138.101355347634 | ecoaxstk = 0 | edh = 29.431891253347 | epot = -1207.53440602045 | etot = -946.729945443786
+187700  ekin = 134.203989314713 |  erot = 143.822833677578 | edyn = 278.026822992291 | ebond = 42.0104824302297 | eexcv = 0 | estk = -823.809443056796 | ehbond = -337.961034318092 | exstk = -148.183330366198 | ecoaxstk = 0 | edh = 29.1818555941989 | epot = -1238.76146971666 | etot = -960.734646724367
+187800  ekin = 151.424661391664 |  erot = 137.515867317532 | edyn = 288.940528709197 | ebond = 50.3602703104777 | eexcv = 0 | estk = -835.500544612034 | ehbond = -338.42228854311 | exstk = -142.925303287275 | ecoaxstk = 0 | edh = 28.9683534870916 | epot = -1237.51951264485 | etot = -948.578983935654
+187900  ekin = 147.41997416735 |  erot = 135.274634841268 | edyn = 282.694609008618 | ebond = 45.63665620831 | eexcv = 0 | estk = -823.847563215888 | ehbond = -351.744301887359 | exstk = -144.882493938104 | ecoaxstk = 0 | edh = 29.0949654392194 | epot = -1245.74273739382 | etot = -963.048128385204
+188000  ekin = 148.438962227881 |  erot = 141.03878450744 | edyn = 289.477746735321 | ebond = 40.1859976327514 | eexcv = 0 | estk = -823.76210712336 | ehbond = -320.91535617047 | exstk = -147.724946661575 | ecoaxstk = 0 | edh = 28.9476072798562 | epot = -1223.2688050428 | etot = -933.791058307476
+188100  ekin = 138.0186431066 |  erot = 138.76612888187 | edyn = 276.784771988469 | ebond = 35.3037926353956 | eexcv = 0 | estk = -830.410587696551 | ehbond = -322.040015742391 | exstk = -142.713210884714 | ecoaxstk = 0 | edh = 29.0829893745624 | epot = -1230.7770323137 | etot = -953.992260325228
+188200  ekin = 124.102689081706 |  erot = 138.488166010856 | edyn = 262.590855092562 | ebond = 40.914384105068 | eexcv = 0 | estk = -815.753972601982 | ehbond = -323.424087634061 | exstk = -153.206122270436 | ecoaxstk = 0 | edh = 28.6607749024556 | epot = -1222.80902349896 | etot = -960.218168406394
+188300  ekin = 137.701467606265 |  erot = 138.221535589191 | edyn = 275.923003195456 | ebond = 45.6541788234302 | eexcv = 0 | estk = -829.178314659536 | ehbond = -321.740927652127 | exstk = -151.136349027586 | ecoaxstk = 0 | edh = 28.8629016274437 | epot = -1227.53851088838 | etot = -951.615507692919
+188400  ekin = 130.7310341467 |  erot = 152.677433814462 | edyn = 283.408467961162 | ebond = 40.7796404745231 | eexcv = 0 | estk = -834.950203769405 | ehbond = -329.019243552329 | exstk = -148.094189265898 | ecoaxstk = 0 | edh = 28.6193759647884 | epot = -1242.66462014832 | etot = -959.256152187158
+188500  ekin = 135.976352344112 |  erot = 135.943639557204 | edyn = 271.919991901317 | ebond = 29.9019228688217 | eexcv = 0 | estk = -837.800176169119 | ehbond = -323.644659975376 | exstk = -146.030346241245 | ecoaxstk = 0 | edh = 28.9245574955818 | epot = -1248.64870202134 | etot = -976.728710120021
+188600  ekin = 132.25330945558 |  erot = 120.473337360576 | edyn = 252.726646816155 | ebond = 37.4021170362584 | eexcv = 0 | estk = -813.754120201506 | ehbond = -352.939514004978 | exstk = -139.155296348333 | ecoaxstk = 0 | edh = 29.386839931613 | epot = -1239.05997358695 | etot = -986.33332677079
+188700  ekin = 129.073801795906 |  erot = 145.835147612915 | edyn = 274.908949408822 | ebond = 41.9620295604705 | eexcv = 0 | estk = -820.931613791439 | ehbond = -343.250290950886 | exstk = -139.329596431381 | ecoaxstk = 0 | edh = 29.3894734558992 | epot = -1232.15999815734 | etot = -957.251048748514
+188800  ekin = 130.978379473927 |  erot = 143.375906919806 | edyn = 274.354286393733 | ebond = 36.7049730117841 | eexcv = 0 | estk = -829.448792474728 | ehbond = -320.224836050721 | exstk = -147.32772691769 | ecoaxstk = 0 | edh = 29.157903673983 | epot = -1231.13847875737 | etot = -956.78419236364
+188900  ekin = 157.679127901499 |  erot = 136.097007837696 | edyn = 293.776135739195 | ebond = 33.7093579643773 | eexcv = 0 | estk = -843.361201921808 | ehbond = -328.550789543793 | exstk = -145.967504833869 | ecoaxstk = 0 | edh = 29.0886185736099 | epot = -1255.08151976148 | etot = -961.305384022289
+189000  ekin = 111.845059180371 |  erot = 120.729963852342 | edyn = 232.575023032714 | ebond = 36.2520057955836 | eexcv = 0 | estk = -817.532670017201 | ehbond = -343.730990635485 | exstk = -144.437339538293 | ecoaxstk = 0 | edh = 29.1810146774119 | epot = -1240.26797971798 | etot = -1007.69295668527
+189100  ekin = 124.204269062754 |  erot = 130.799690448197 | edyn = 255.00395951095 | ebond = 38.8950222014773 | eexcv = 0 | estk = -842.000182296509 | ehbond = -335.776585690597 | exstk = -143.34013556798 | ecoaxstk = 0 | edh = 29.4234131731534 | epot = -1252.79846818046 | etot = -997.794508669505
+189200  ekin = 124.78288488753 |  erot = 127.906952691861 | edyn = 252.689837579391 | ebond = 40.8406764603443 | eexcv = 0 | estk = -820.894381537516 | ehbond = -319.745733569764 | exstk = -149.170063520425 | ecoaxstk = 0 | edh = 29.3093020601578 | epot = -1219.6602001072 | etot = -966.970362527812
+189300  ekin = 133.334620420783 |  erot = 131.822637400315 | edyn = 265.157257821098 | ebond = 49.9454044368689 | eexcv = 0 | estk = -835.270243116808 | ehbond = -323.010039738299 | exstk = -142.86430482969 | ecoaxstk = 0 | edh = 29.4679646870813 | epot = -1221.73121856085 | etot = -956.573960739748
+189400  ekin = 145.334022620739 |  erot = 129.929853820878 | edyn = 275.263876441617 | ebond = 46.903468772631 | eexcv = 0 | estk = -840.581273756209 | ehbond = -345.274901221001 | exstk = -136.932544126947 | ecoaxstk = 0 | edh = 29.5564402221164 | epot = -1246.32881010941 | etot = -971.064933667793
+189500  ekin = 136.511921648319 |  erot = 136.74418752732 | edyn = 273.256109175639 | ebond = 35.3434686106242 | eexcv = 0 | estk = -826.60230126762 | ehbond = -335.031865883575 | exstk = -132.486408994234 | ecoaxstk = 0 | edh = 29.1907739169479 | epot = -1229.58633361786 | etot = -956.330224442217
+189600  ekin = 139.360933034511 |  erot = 130.759919932756 | edyn = 270.120852967267 | ebond = 47.7176558276204 | eexcv = 0 | estk = -832.21750488133 | ehbond = -339.078388394715 | exstk = -146.060941881792 | ecoaxstk = 0 | edh = 28.8787837076191 | epot = -1240.7603956226 | etot = -970.63954265533
+189700  ekin = 129.193902852847 |  erot = 141.632401608623 | edyn = 270.82630446147 | ebond = 45.4284603884937 | eexcv = 0 | estk = -819.97254435736 | ehbond = -334.092117503769 | exstk = -145.405156875798 | ecoaxstk = 0 | edh = 29.105577445667 | epot = -1224.93578090277 | etot = -954.109476441297
+189800  ekin = 131.049589992863 |  erot = 138.616768022375 | edyn = 269.666358015238 | ebond = 39.1294583311143 | eexcv = 0 | estk = -826.394744293405 | ehbond = -322.148103849855 | exstk = -148.187445494026 | ecoaxstk = 0 | edh = 28.9829686579795 | epot = -1228.61786664819 | etot = -958.951508632954
+189900  ekin = 132.914376055382 |  erot = 117.572428361201 | edyn = 250.486804416583 | ebond = 30.7274550149705 | eexcv = 0 | estk = -817.008523004829 | ehbond = -336.252208281448 | exstk = -143.544338153403 | ecoaxstk = 0 | edh = 28.9935622014045 | epot = -1237.08405222331 | etot = -986.597247806722
+190000  ekin = 128.975127521381 |  erot = 130.395334871321 | edyn = 259.370462392702 | ebond = 35.1869126241587 | eexcv = 0 | estk = -818.517529248705 | ehbond = -349.340154257616 | exstk = -147.37281931391 | ecoaxstk = 0 | edh = 28.5715125425175 | epot = -1251.47207765356 | etot = -992.101615260853
+190100  ekin = 134.417141347599 |  erot = 129.703962376856 | edyn = 264.121103724455 | ebond = 44.1749073108952 | eexcv = 0 | estk = -820.90287929598 | ehbond = -345.945872887489 | exstk = -150.560023787511 | ecoaxstk = 0 | edh = 28.3139758506299 | epot = -1244.91989280945 | etot = -980.798789084999
+190200  ekin = 117.129192910561 |  erot = 137.823791884243 | edyn = 254.952984794804 | ebond = 40.3093197830762 | eexcv = 0 | estk = -821.246910092106 | ehbond = -344.193668378063 | exstk = -153.065582626945 | ecoaxstk = 0 | edh = 28.223660388501 | epot = -1249.97318092554 | etot = -995.020196130733
+190300  ekin = 125.091935835745 |  erot = 122.504846688464 | edyn = 247.596782524208 | ebond = 37.2070800663732 | eexcv = 0 | estk = -825.149294276617 | ehbond = -343.685676532225 | exstk = -154.819468936145 | ecoaxstk = 0 | edh = 27.9820012589199 | epot = -1258.46535841969 | etot = -1010.86857589549
+190400  ekin = 121.432369116681 |  erot = 119.985756451338 | edyn = 241.418125568019 | ebond = 35.3705633413344 | eexcv = 0 | estk = -816.227441173422 | ehbond = -346.193792285522 | exstk = -154.293580735275 | ecoaxstk = 0 | edh = 27.942837757878 | epot = -1253.40141309501 | etot = -1011.98328752699
+190500  ekin = 135.85665024411 |  erot = 134.669271458807 | edyn = 270.525921702918 | ebond = 43.6233449096407 | eexcv = 0 | estk = -822.88530138459 | ehbond = -330.098568158036 | exstk = -145.830309234604 | ecoaxstk = 0 | edh = 28.4371373619326 | epot = -1226.75369650566 | etot = -956.227774802739
+190600  ekin = 138.507752979271 |  erot = 118.155229889696 | edyn = 256.662982868967 | ebond = 47.6488343500926 | eexcv = 0 | estk = -823.437195467842 | ehbond = -322.425966653918 | exstk = -143.459607265745 | ecoaxstk = 0 | edh = 28.3874960213792 | epot = -1213.28643901603 | etot = -956.623456147066
+190700  ekin = 147.736069810187 |  erot = 119.889690859058 | edyn = 267.625760669245 | ebond = 46.6129436660051 | eexcv = 0 | estk = -814.835209567271 | ehbond = -343.617002669141 | exstk = -155.731658377508 | ecoaxstk = 0 | edh = 28.7950875906886 | epot = -1238.77583935723 | etot = -971.150078687981
+190800  ekin = 144.86490262946 |  erot = 142.697510091717 | edyn = 287.562412721177 | ebond = 43.4069362651171 | eexcv = 0 | estk = -815.64586717344 | ehbond = -350.050236202595 | exstk = -152.551915579604 | ecoaxstk = 0 | edh = 28.4868921205554 | epot = -1246.35419056997 | etot = -958.79177784879
+190900  ekin = 137.604191781311 |  erot = 124.5991136878 | edyn = 262.203305469111 | ebond = 45.4204301158985 | eexcv = 0 | estk = -835.721553133102 | ehbond = -334.390639379364 | exstk = -148.578904349469 | ecoaxstk = 0 | edh = 28.7278231419738 | epot = -1244.54284360406 | etot = -982.339538134951
+191000  ekin = 119.560619279494 |  erot = 126.849159389679 | edyn = 246.409778669173 | ebond = 42.5400567407186 | eexcv = 0 | estk = -800.746976151559 | ehbond = -343.432002935405 | exstk = -147.161531139486 | ecoaxstk = 0 | edh = 28.5141300741581 | epot = -1220.28632341157 | etot = -973.876544742401
+191100  ekin = 133.076176113801 |  erot = 134.781000635423 | edyn = 267.857176749223 | ebond = 39.3355908443175 | eexcv = 0 | estk = -818.917092612724 | ehbond = -331.660485217306 | exstk = -155.556617485221 | ecoaxstk = 0 | edh = 28.5410066386406 | epot = -1238.25759783229 | etot = -970.40042108307
+191200  ekin = 138.655054923154 |  erot = 129.229913305936 | edyn = 267.88496822909 | ebond = 40.5858108991797 | eexcv = 0 | estk = -824.545526882752 | ehbond = -335.29205344742 | exstk = -147.828847564386 | ecoaxstk = 0 | edh = 28.4927375975039 | epot = -1238.58787939787 | etot = -970.702911168784
+191300  ekin = 130.852882642389 |  erot = 142.008965740149 | edyn = 272.861848382538 | ebond = 44.6540629175103 | eexcv = 0 | estk = -822.240577699394 | ehbond = -332.116585698312 | exstk = -155.476195549038 | ecoaxstk = 0 | edh = 28.6528685620843 | epot = -1236.52642746715 | etot = -963.664579084612
+191400  ekin = 143.85146345417 |  erot = 127.335282670322 | edyn = 271.186746124492 | ebond = 47.0611509872497 | eexcv = 0 | estk = -813.328137856587 | ehbond = -336.852051748363 | exstk = -151.354741407401 | ecoaxstk = 0 | edh = 28.672979712246 | epot = -1225.80080031285 | etot = -954.614054188363
+191500  ekin = 135.354093807881 |  erot = 131.757541124668 | edyn = 267.111634932549 | ebond = 37.7907165719593 | eexcv = 0 | estk = -828.884173047107 | ehbond = -321.998687800335 | exstk = -144.963555954809 | ecoaxstk = 0 | edh = 29.0930464226511 | epot = -1228.96265380764 | etot = -961.851018875091
+191600  ekin = 126.000518157999 |  erot = 146.783155746598 | edyn = 272.783673904597 | ebond = 41.4154586319999 | eexcv = 0 | estk = -820.29175831702 | ehbond = -335.490240274463 | exstk = -141.782697682189 | ecoaxstk = 0 | edh = 29.3137892338494 | epot = -1226.83544840782 | etot = -954.051774503225
+191700  ekin = 125.727740660773 |  erot = 133.242853502193 | edyn = 258.970594162967 | ebond = 39.618586674869 | eexcv = 0 | estk = -825.542349984143 | ehbond = -345.345734081886 | exstk = -138.792662580763 | ecoaxstk = 0 | edh = 29.0721856201948 | epot = -1240.98997435173 | etot = -982.019380188761
+191800  ekin = 130.282930107739 |  erot = 126.987404458873 | edyn = 257.270334566611 | ebond = 38.8509811114393 | eexcv = 0 | estk = -820.567578375225 | ehbond = -348.205101632641 | exstk = -146.635340003225 | ecoaxstk = 0 | edh = 28.7061807433204 | epot = -1247.85085815633 | etot = -990.58052358972
+191900  ekin = 149.039283522121 |  erot = 134.414803865481 | edyn = 283.454087387603 | ebond = 43.4789722519082 | eexcv = 0 | estk = -819.892477603306 | ehbond = -335.720068551799 | exstk = -148.759528058939 | ecoaxstk = 0 | edh = 29.2889308029021 | epot = -1231.60417115923 | etot = -948.15008377163
+192000  ekin = 135.705215710697 |  erot = 137.667664257176 | edyn = 273.372879967873 | ebond = 36.9839264455915 | eexcv = 0 | estk = -797.247646298144 | ehbond = -340.160425200428 | exstk = -149.883533045693 | ecoaxstk = 0 | edh = 28.5757269785712 | epot = -1221.7319511201 | etot = -948.35907115223
+192100  ekin = 146.15926518121 |  erot = 137.733479104263 | edyn = 283.892744285473 | ebond = 38.6968326370998 | eexcv = 0 | estk = -810.53351835401 | ehbond = -338.568153339683 | exstk = -159.902429240255 | ecoaxstk = 0 | edh = 28.0725565359502 | epot = -1242.2347117609 | etot = -958.341967475425
+192200  ekin = 133.237084420215 |  erot = 126.39113821579 | edyn = 259.628222636004 | ebond = 49.7211296828059 | eexcv = 0 | estk = -825.686541597004 | ehbond = -334.628281418612 | exstk = -147.657256407487 | ecoaxstk = 0 | edh = 27.8434817398127 | epot = -1230.40746800048 | etot = -970.77924536448
+192300  ekin = 124.74076143774 |  erot = 128.165821321135 | edyn = 252.906582758875 | ebond = 44.1369506863987 | eexcv = 0 | estk = -807.552078010212 | ehbond = -341.033726698696 | exstk = -150.622699091227 | ecoaxstk = 0 | edh = 28.0967874255839 | epot = -1226.97476568815 | etot = -974.068182929276
+192400  ekin = 134.428795786566 |  erot = 113.045587683985 | edyn = 247.47438347055 | ebond = 42.8633383987629 | eexcv = 0 | estk = -808.555743606053 | ehbond = -335.127918873794 | exstk = -154.431405040524 | ecoaxstk = 0 | edh = 28.0846136984502 | epot = -1227.16711542316 | etot = -979.692731952608
+192500  ekin = 118.978939878115 |  erot = 133.447237738755 | edyn = 252.42617761687 | ebond = 50.8423886382047 | eexcv = 0 | estk = -800.226127905794 | ehbond = -324.699740040025 | exstk = -157.818227567055 | ecoaxstk = 0 | edh = 27.7580829476345 | epot = -1204.14362392703 | etot = -951.717446310164
+192600  ekin = 136.878499882504 |  erot = 121.875152845901 | edyn = 258.753652728405 | ebond = 39.0962925300749 | eexcv = 0 | estk = -802.005138504587 | ehbond = -342.71930264395 | exstk = -143.517975931399 | ecoaxstk = 0 | edh = 27.9071851963615 | epot = -1221.2389393535 | etot = -962.485286625096
+192700  ekin = 147.53544658747 |  erot = 139.184935168279 | edyn = 286.720381755748 | ebond = 38.9674979843033 | eexcv = 0 | estk = -804.270661809512 | ehbond = -347.708530329405 | exstk = -156.094092649461 | ecoaxstk = 0 | edh = 27.5111755182442 | epot = -1241.59461128583 | etot = -954.874229530081
+192800  ekin = 112.560664397672 |  erot = 125.478703770349 | edyn = 238.039368168021 | ebond = 31.82545224743 | eexcv = 0 | estk = -798.584153307973 | ehbond = -349.375430803441 | exstk = -158.069306073766 | ecoaxstk = 0 | edh = 27.8329368984389 | epot = -1246.37050103931 | etot = -1008.33113287129
+192900  ekin = 122.642575257101 |  erot = 141.084988558439 | edyn = 263.72756381554 | ebond = 38.7801412016464 | eexcv = 0 | estk = -816.630571909679 | ehbond = -346.587571267516 | exstk = -158.524418033874 | ecoaxstk = 0 | edh = 28.3334308051215 | epot = -1254.6289892043 | etot = -990.901425388762
+193000  ekin = 117.824986862105 |  erot = 122.544906171428 | edyn = 240.369893033533 | ebond = 47.9652302572711 | eexcv = 0 | estk = -816.177855479157 | ehbond = -354.108603890184 | exstk = -151.956537964467 | ecoaxstk = 0 | edh = 28.5909837691672 | epot = -1245.68678330737 | etot = -1005.31689027384
+193100  ekin = 138.701155831968 |  erot = 148.393820747227 | edyn = 287.094976579194 | ebond = 38.6804283152539 | eexcv = 0 | estk = -809.353000254399 | ehbond = -363.588223818432 | exstk = -157.567460928747 | ecoaxstk = 0 | edh = 28.1172616298154 | epot = -1263.71099505651 | etot = -976.616018477314
+193200  ekin = 136.736945952352 |  erot = 123.304290675678 | edyn = 260.04123662803 | ebond = 41.3203059726374 | eexcv = 0 | estk = -812.022832017461 | ehbond = -347.041461428796 | exstk = -149.081207775 | ecoaxstk = 0 | edh = 28.0826509942508 | epot = -1238.74254425437 | etot = -978.701307626339
+193300  ekin = 130.851939092902 |  erot = 135.592849547967 | edyn = 266.444788640869 | ebond = 35.7393145824233 | eexcv = 0 | estk = -813.736957444957 | ehbond = -329.255708290422 | exstk = -144.31227570957 | ecoaxstk = 0 | edh = 28.3251417379269 | epot = -1223.2404851246 | etot = -956.79569648373
+193400  ekin = 150.761023136138 |  erot = 123.327578345561 | edyn = 274.088601481699 | ebond = 47.9841004111773 | eexcv = 0 | estk = -805.250530552589 | ehbond = -355.697710806961 | exstk = -153.311191848394 | ecoaxstk = 0 | edh = 28.5184305734071 | epot = -1237.75690222336 | etot = -963.66830074166
+193500  ekin = 137.258239667471 |  erot = 132.26422175533 | edyn = 269.522461422801 | ebond = 43.4910236803921 | eexcv = 0 | estk = -818.029307957128 | ehbond = -340.870468475146 | exstk = -154.777238315058 | ecoaxstk = 0 | edh = 28.5789503327246 | epot = -1241.60704073422 | etot = -972.084579311414
+193600  ekin = 129.740454932258 |  erot = 140.176430275724 | edyn = 269.916885207982 | ebond = 35.8114141545974 | eexcv = 0 | estk = -816.578253156756 | ehbond = -328.954676976103 | exstk = -153.323454465715 | ecoaxstk = 0 | edh = 28.5919230988162 | epot = -1234.45304734516 | etot = -964.536162137178
+193700  ekin = 120.775660538395 |  erot = 131.808879252767 | edyn = 252.584539791162 | ebond = 36.7490677053632 | eexcv = 0 | estk = -804.043983879775 | ehbond = -335.121940556287 | exstk = -139.238833164011 | ecoaxstk = 0 | edh = 28.4485260286758 | epot = -1213.20716386603 | etot = -960.622624074872
+193800  ekin = 124.903242861103 |  erot = 139.949563948819 | edyn = 264.852806809921 | ebond = 38.1327467331029 | eexcv = 0 | estk = -819.755092092089 | ehbond = -333.649249028461 | exstk = -154.447375047911 | ecoaxstk = 0 | edh = 28.0564756627378 | epot = -1241.66249377262 | etot = -976.809686962699
+193900  ekin = 127.849737690022 |  erot = 133.010680671077 | edyn = 260.860418361099 | ebond = 43.2740747044311 | eexcv = 0 | estk = -823.134199774373 | ehbond = -328.333615853335 | exstk = -149.083219846848 | ecoaxstk = 0 | edh = 28.5765583420263 | epot = -1228.7004024281 | etot = -967.839984067
+194000  ekin = 109.04655321978 |  erot = 133.484919564866 | edyn = 242.531472784647 | ebond = 34.2992207857968 | eexcv = 0 | estk = -810.213441993905 | ehbond = -323.30618926286 | exstk = -157.913598247351 | ecoaxstk = 0 | edh = 28.8224222636041 | epot = -1228.31158645471 | etot = -985.780113670068
+194100  ekin = 132.030868714012 |  erot = 147.924058628082 | edyn = 279.954927342094 | ebond = 43.5833460521992 | eexcv = 0 | estk = -824.023856938964 | ehbond = -341.526408682135 | exstk = -142.711623913253 | ecoaxstk = 0 | edh = 28.4777421591097 | epot = -1236.20080132304 | etot = -956.24587398095
+194200  ekin = 146.009745893816 |  erot = 147.652363678136 | edyn = 293.662109571952 | ebond = 43.3243270809687 | eexcv = 0 | estk = -811.847609128121 | ehbond = -333.094521405945 | exstk = -149.672155065761 | ecoaxstk = 0 | edh = 28.8337867052675 | epot = -1222.45617181359 | etot = -928.794062241639
+194300  ekin = 138.105534067912 |  erot = 139.662348549116 | edyn = 277.767882617028 | ebond = 48.4756916815131 | eexcv = 0 | estk = -807.369826220804 | ehbond = -334.783833663464 | exstk = -156.601398988847 | ecoaxstk = 0 | edh = 28.9792890545574 | epot = -1221.30007813704 | etot = -943.532195520017
+194400  ekin = 135.681360738739 |  erot = 145.318409081105 | edyn = 280.999769819844 | ebond = 46.8235207692363 | eexcv = 0 | estk = -798.764879758673 | ehbond = -344.176115079363 | exstk = -151.838785005518 | ecoaxstk = 0 | edh = 29.0988625596527 | epot = -1218.85739651466 | etot = -937.857626694821
+194500  ekin = 138.801356285503 |  erot = 122.392656052006 | edyn = 261.194012337509 | ebond = 47.3294212642626 | eexcv = 0 | estk = -812.29008209992 | ehbond = -338.853847525069 | exstk = -155.97394671554 | ecoaxstk = 0 | edh = 28.9021170439523 | epot = -1230.88633803231 | etot = -969.692325694806
+194600  ekin = 127.961746270402 |  erot = 122.542711603128 | edyn = 250.504457873531 | ebond = 36.2879494107703 | eexcv = 0 | estk = -822.668659343424 | ehbond = -348.087863269738 | exstk = -137.989323531347 | ecoaxstk = 0 | edh = 28.6282109171495 | epot = -1243.82968581659 | etot = -993.325227943058
+194700  ekin = 116.163850852191 |  erot = 133.848652705502 | edyn = 250.012503557692 | ebond = 39.5850009483493 | eexcv = 0 | estk = -818.549492405601 | ehbond = -338.493599819744 | exstk = -154.171465214209 | ecoaxstk = 0 | edh = 28.7213744840326 | epot = -1242.90818200717 | etot = -992.89567844948
+194800  ekin = 129.675077577465 |  erot = 139.033817265926 | edyn = 268.708894843391 | ebond = 44.9134939419748 | eexcv = 0 | estk = -812.906208634831 | ehbond = -353.274458477156 | exstk = -144.812592621883 | ecoaxstk = 0 | edh = 28.6974349575677 | epot = -1237.38233083433 | etot = -968.673435990936
+194900  ekin = 121.998782086786 |  erot = 134.056936895902 | edyn = 256.055718982688 | ebond = 40.9027703409654 | eexcv = 0 | estk = -813.583769429116 | ehbond = -341.412386391869 | exstk = -147.734018647723 | ecoaxstk = 0 | edh = 28.6670740736258 | epot = -1233.16033005412 | etot = -977.104611071429
+195000  ekin = 133.528056416051 |  erot = 123.407600405351 | edyn = 256.935656821403 | ebond = 45.9234274506862 | eexcv = 0 | estk = -822.846225123838 | ehbond = -321.472531993265 | exstk = -146.223408333165 | ecoaxstk = 0 | edh = 28.6110879642691 | epot = -1216.00765003531 | etot = -959.07199321391
+195100  ekin = 136.232869536434 |  erot = 144.794664513772 | edyn = 281.027534050206 | ebond = 35.0017085889284 | eexcv = 0 | estk = -821.834154643461 | ehbond = -321.928879978986 | exstk = -151.676142499983 | ecoaxstk = 0 | edh = 28.6220219799108 | epot = -1231.81544655359 | etot = -950.787912503385
+195200  ekin = 126.699360633657 |  erot = 141.375800761721 | edyn = 268.075161395378 | ebond = 41.332509759658 | eexcv = 0 | estk = -819.392982610111 | ehbond = -315.930875759881 | exstk = -142.02434213048 | ecoaxstk = 0 | edh = 28.9243931762284 | epot = -1207.09129756459 | etot = -939.016136169208
+195300  ekin = 140.177688851853 |  erot = 142.325267119569 | edyn = 282.502955971422 | ebond = 47.1703803633618 | eexcv = 0 | estk = -824.727576127 | ehbond = -313.576710246797 | exstk = -148.917957268647 | ecoaxstk = 0 | edh = 28.8951693056804 | epot = -1211.1566939734 | etot = -928.65373800198
+195400  ekin = 130.16552590063 |  erot = 116.592108212736 | edyn = 246.757634113366 | ebond = 42.975696385434 | eexcv = 0 | estk = -823.776120764021 | ehbond = -317.937821017049 | exstk = -145.774099566508 | ecoaxstk = 0 | edh = 28.8748500520679 | epot = -1215.63749491008 | etot = -968.87986079671
+195500  ekin = 139.048211634075 |  erot = 125.453708969317 | edyn = 264.501920603393 | ebond = 36.6009199090627 | eexcv = 0 | estk = -827.994511808495 | ehbond = -341.857630325146 | exstk = -140.208310263556 | ecoaxstk = 0 | edh = 28.8169056300993 | epot = -1244.64262685803 | etot = -980.140706254642
+195600  ekin = 148.884386675428 |  erot = 123.090588824362 | edyn = 271.97497549979 | ebond = 46.5382467621145 | eexcv = 0 | estk = -838.903670585904 | ehbond = -332.492088131994 | exstk = -145.590341353585 | ecoaxstk = 0 | edh = 28.6440224347773 | epot = -1241.80383087459 | etot = -969.828855374801
+195700  ekin = 132.384671343247 |  erot = 129.613330032385 | edyn = 261.998001375631 | ebond = 40.174710561864 | eexcv = 0 | estk = -820.59690363462 | ehbond = -321.802512414391 | exstk = -146.360795973205 | ecoaxstk = 0 | edh = 28.4088920836638 | epot = -1220.17660937669 | etot = -958.178608001057
+195800  ekin = 129.566702608709 |  erot = 143.028308074356 | edyn = 272.595010683066 | ebond = 50.1945777942783 | eexcv = 0 | estk = -833.575627151754 | ehbond = -318.246619332424 | exstk = -140.619770904112 | ecoaxstk = 0 | edh = 29.1271163709295 | epot = -1213.12032322308 | etot = -940.525312540017
+195900  ekin = 131.561043143202 |  erot = 134.695023789791 | edyn = 266.256066932993 | ebond = 37.0072242762252 | eexcv = 0 | estk = -850.642932532311 | ehbond = -323.001944449103 | exstk = -146.347500446219 | ecoaxstk = 0 | edh = 29.3333991752293 | epot = -1253.65175397618 | etot = -987.395687043185
+196000  ekin = 123.857476853208 |  erot = 135.564297820679 | edyn = 259.421774673887 | ebond = 46.7002677332799 | eexcv = 0 | estk = -857.170889748418 | ehbond = -336.300189081181 | exstk = -139.897222112921 | ecoaxstk = 0 | edh = 30.0052326104806 | epot = -1256.66280059876 | etot = -997.241025924872
+196100  ekin = 115.349613277611 |  erot = 134.35078516873 | edyn = 249.700398446342 | ebond = 35.9353462140355 | eexcv = 0 | estk = -833.002815370482 | ehbond = -342.204793530371 | exstk = -151.788292265983 | ecoaxstk = 0 | edh = 29.8216949332077 | epot = -1261.23886001959 | etot = -1011.53846157325
+196200  ekin = 116.173588357752 |  erot = 142.963631806503 | edyn = 259.137220164256 | ebond = 40.8802258026327 | eexcv = 0 | estk = -836.387523619412 | ehbond = -343.245804357208 | exstk = -149.037986745577 | ecoaxstk = 0 | edh = 29.833067945526 | epot = -1257.95802097404 | etot = -998.820800809782
+196300  ekin = 133.883559781139 |  erot = 127.976254665602 | edyn = 261.859814446741 | ebond = 39.3793294027598 | eexcv = 0 | estk = -850.900842636813 | ehbond = -329.105141399458 | exstk = -139.689440499251 | ecoaxstk = 0 | edh = 30.3547596109693 | epot = -1249.96133552179 | etot = -988.101521075051
+196400  ekin = 117.44532035288 |  erot = 122.301703512723 | edyn = 239.747023865604 | ebond = 38.7679364676998 | eexcv = 0 | estk = -828.682852747271 | ehbond = -335.474585993133 | exstk = -141.304529640787 | ecoaxstk = 0 | edh = 29.7462123076935 | epot = -1236.9478196058 | etot = -997.200795740193
+196500  ekin = 120.609878838317 |  erot = 132.284555774243 | edyn = 252.894434612561 | ebond = 50.0363537151435 | eexcv = 0 | estk = -835.766508092808 | ehbond = -356.551087039306 | exstk = -134.523143090909 | ecoaxstk = 0 | edh = 29.3575887812931 | epot = -1247.44679572659 | etot = -994.552361114026
+196600  ekin = 121.508699411713 |  erot = 142.705223485682 | edyn = 264.213922897396 | ebond = 41.547600500466 | eexcv = 0 | estk = -851.167980099047 | ehbond = -318.716819321114 | exstk = -145.191844313601 | ecoaxstk = 0 | edh = 29.1544858084511 | epot = -1244.37455742484 | etot = -980.160634527449
+196700  ekin = 133.059504598655 |  erot = 122.283791749931 | edyn = 255.343296348586 | ebond = 34.8481768192005 | eexcv = 0 | estk = -832.345212751039 | ehbond = -328.364220581458 | exstk = -142.937815415581 | ecoaxstk = 0 | edh = 29.3646763072998 | epot = -1239.43439562158 | etot = -984.091099272992
+196800  ekin = 117.774868318457 |  erot = 141.170238845603 | edyn = 258.94510716406 | ebond = 42.7460041643291 | eexcv = 0 | estk = -809.164149435487 | ehbond = -341.008600872701 | exstk = -137.365918113538 | ecoaxstk = 0 | edh = 29.5284525252975 | epot = -1215.2642117321 | etot = -956.31910456804
+196900  ekin = 125.423635449491 |  erot = 130.795306874452 | edyn = 256.218942323942 | ebond = 40.1805105588104 | eexcv = 0 | estk = -815.399735183279 | ehbond = -334.105656519734 | exstk = -145.394383303653 | ecoaxstk = 0 | edh = 29.3397892996749 | epot = -1225.37947514818 | etot = -969.160532824239
+197000  ekin = 124.056882080205 |  erot = 120.418021997608 | edyn = 244.474904077812 | ebond = 46.6504306386873 | eexcv = 0 | estk = -835.94042470679 | ehbond = -333.618657616355 | exstk = -133.603804648419 | ecoaxstk = 0 | edh = 29.1688851073952 | epot = -1227.34357122548 | etot = -982.868667147668
+197100  ekin = 122.16770252598 |  erot = 121.1342338703 | edyn = 243.30193639628 | ebond = 38.7517175242725 | eexcv = 0 | estk = -844.146748979367 | ehbond = -329.282485893502 | exstk = -138.651889862962 | ecoaxstk = 0 | edh = 29.4798711061399 | epot = -1243.84953610542 | etot = -1000.54759970914
+197200  ekin = 129.367494107955 |  erot = 120.945001641481 | edyn = 250.312495749436 | ebond = 41.158372531036 | eexcv = 0 | estk = -830.046514136351 | ehbond = -310.655338504035 | exstk = -140.943296202333 | ecoaxstk = 0 | edh = 29.6674206415512 | epot = -1210.81935567013 | etot = -960.506859920695
+197300  ekin = 132.26083709737 |  erot = 143.04006945929 | edyn = 275.300906556659 | ebond = 39.2339239560138 | eexcv = 0 | estk = -819.218402033693 | ehbond = -343.993926667761 | exstk = -147.090363831716 | ecoaxstk = 0 | edh = 29.6109394283959 | epot = -1241.45782914876 | etot = -966.156922592101
+197400  ekin = 126.747812637478 |  erot = 145.969225126977 | edyn = 272.717037764455 | ebond = 38.0915870458065 | eexcv = 0 | estk = -820.134800785804 | ehbond = -337.340020888349 | exstk = -140.271670170208 | ecoaxstk = 0 | edh = 29.4272608794421 | epot = -1230.22764391911 | etot = -957.510606154657
+197500  ekin = 130.085385776173 |  erot = 128.659588493303 | edyn = 258.744974269477 | ebond = 39.0347039811458 | eexcv = 0 | estk = -815.697299701233 | ehbond = -321.453767637176 | exstk = -144.376037047411 | ecoaxstk = 0 | edh = 29.0940485955369 | epot = -1213.39835180914 | etot = -954.65337753966
+197600  ekin = 130.608611697561 |  erot = 125.80386598949 | edyn = 256.412477687051 | ebond = 42.1801650683478 | eexcv = 0 | estk = -838.062343129604 | ehbond = -313.687501202415 | exstk = -151.590645045754 | ecoaxstk = 0 | edh = 29.1662453555435 | epot = -1231.99407895388 | etot = -975.581601266831
+197700  ekin = 132.702082222723 |  erot = 121.830810113944 | edyn = 254.532892336667 | ebond = 31.5870756757757 | eexcv = 0 | estk = -819.993329647309 | ehbond = -344.535622328468 | exstk = -143.564298144243 | ecoaxstk = 0 | edh = 29.1746208167124 | epot = -1247.33155362753 | etot = -992.798661290866
+197800  ekin = 126.471834468525 |  erot = 127.046957571588 | edyn = 253.518792040113 | ebond = 38.2322584040971 | eexcv = 0 | estk = -824.683667158476 | ehbond = -341.603868019835 | exstk = -140.818349924912 | ecoaxstk = 0 | edh = 28.6475749434056 | epot = -1240.22605175572 | etot = -986.707259715608
+197900  ekin = 131.591409082123 |  erot = 129.399151612673 | edyn = 260.990560694796 | ebond = 41.1478663394055 | eexcv = 0 | estk = -823.456142470498 | ehbond = -345.88108140639 | exstk = -145.347571349973 | ecoaxstk = 0 | edh = 28.7069930946578 | epot = -1244.8299357928 | etot = -983.839375098002
+198000  ekin = 136.512597868324 |  erot = 134.697562579045 | edyn = 271.210160447369 | ebond = 37.6504913014111 | eexcv = 0 | estk = -810.595404936351 | ehbond = -351.125547714418 | exstk = -142.427382228785 | ecoaxstk = 0 | edh = 28.3953722295173 | epot = -1238.10247134863 | etot = -966.892310901256
+198100  ekin = 133.011769855547 |  erot = 135.649071616863 | edyn = 268.66084147241 | ebond = 44.2738201455167 | eexcv = 0 | estk = -825.766831351641 | ehbond = -342.421328911034 | exstk = -142.496520521663 | ecoaxstk = 0 | edh = 28.2103287181788 | epot = -1238.20053192064 | etot = -969.539690448234
+198200  ekin = 129.298374376518 |  erot = 127.058091293588 | edyn = 256.356465670106 | ebond = 39.6545857625118 | eexcv = 0 | estk = -832.268801933198 | ehbond = -335.990780681047 | exstk = -139.620914180462 | ecoaxstk = 0 | edh = 28.7473614875854 | epot = -1239.47854954461 | etot = -983.122083874504
+198300  ekin = 128.014036971999 |  erot = 123.256102534322 | edyn = 251.270139506321 | ebond = 39.274938742916 | eexcv = 0 | estk = -828.295902236804 | ehbond = -335.65778174088 | exstk = -143.261600863116 | ecoaxstk = 0 | edh = 28.5549825852574 | epot = -1239.38536351263 | etot = -988.115224006306
+198400  ekin = 124.865254855878 |  erot = 120.752248957375 | edyn = 245.617503813253 | ebond = 40.2653009334423 | eexcv = 0 | estk = -828.941935051868 | ehbond = -325.017665672892 | exstk = -131.657953220297 | ecoaxstk = 0 | edh = 28.8390147592086 | epot = -1216.51323825241 | etot = -970.895734439152
+198500  ekin = 121.698690848524 |  erot = 132.368580993664 | edyn = 254.067271842187 | ebond = 49.6108637213303 | eexcv = 0 | estk = -839.035798905325 | ehbond = -326.116131156505 | exstk = -142.011215330606 | ecoaxstk = 0 | edh = 28.7364228799334 | epot = -1228.81585879117 | etot = -974.748586948985
+198600  ekin = 120.562383029704 |  erot = 133.249228748922 | edyn = 253.811611778626 | ebond = 39.0723737366457 | eexcv = 0 | estk = -823.977453293452 | ehbond = -326.6749697543 | exstk = -145.958953201317 | ecoaxstk = 0 | edh = 28.661236622516 | epot = -1228.87776588991 | etot = -975.066154111283
+198700  ekin = 120.104882095374 |  erot = 128.853292065038 | edyn = 248.958174160411 | ebond = 36.4883736664593 | eexcv = 0 | estk = -829.98669155743 | ehbond = -321.213958427554 | exstk = -145.536408437494 | ecoaxstk = 0 | edh = 28.6329018006612 | epot = -1231.61578295536 | etot = -982.657608794946
+198800  ekin = 124.348012632276 |  erot = 147.603228806764 | edyn = 271.95124143904 | ebond = 40.2413293307655 | eexcv = 0 | estk = -834.380725215257 | ehbond = -321.970501853811 | exstk = -137.00956178087 | ecoaxstk = 0 | edh = 29.1326722248437 | epot = -1223.98678729433 | etot = -952.035545855289
+198900  ekin = 137.611150033709 |  erot = 138.891124930973 | edyn = 276.502274964682 | ebond = 45.7106462334732 | eexcv = 0 | estk = -809.891404683488 | ehbond = -339.418828511329 | exstk = -152.567746923272 | ecoaxstk = 0 | edh = 28.7731567928151 | epot = -1227.3941770918 | etot = -950.891902127118
+199000  ekin = 140.068910884209 |  erot = 122.336932940457 | edyn = 262.405843824665 | ebond = 46.0153250157799 | eexcv = 0 | estk = -821.860718128618 | ehbond = -332.322666114594 | exstk = -145.724712901489 | ecoaxstk = 0 | edh = 28.7743645164751 | epot = -1225.11840761245 | etot = -962.712563787781
+199100  ekin = 140.783892039431 |  erot = 148.864565804384 | edyn = 289.648457843815 | ebond = 34.2618088612506 | eexcv = 0 | estk = -822.5106080672 | ehbond = -333.152175287712 | exstk = -144.639283180449 | ecoaxstk = 0 | edh = 28.6114435505642 | epot = -1237.42881412355 | etot = -947.780356279732
+199200  ekin = 150.222117017274 |  erot = 135.58653124612 | edyn = 285.808648263394 | ebond = 39.2729917764385 | eexcv = 0 | estk = -828.697586008675 | ehbond = -342.847314930513 | exstk = -143.238849294027 | ecoaxstk = 0 | edh = 28.9465622579706 | epot = -1246.56419619881 | etot = -960.755547935411
+199300  ekin = 130.914354383121 |  erot = 144.077804491215 | edyn = 274.992158874336 | ebond = 36.5417556742651 | eexcv = 0 | estk = -828.728506411259 | ehbond = -340.293229279499 | exstk = -143.071136294098 | ecoaxstk = 0 | edh = 28.6493188500715 | epot = -1246.90179746052 | etot = -971.909638586184
+199400  ekin = 115.359212261765 |  erot = 135.492471596467 | edyn = 250.851683858232 | ebond = 38.7752915386353 | eexcv = 0 | estk = -826.108047639364 | ehbond = -347.927514567839 | exstk = -146.768795119482 | ecoaxstk = 0 | edh = 28.8240901714693 | epot = -1253.20497561658 | etot = -1002.35329175835
+199500  ekin = 120.980543869953 |  erot = 125.40462882512 | edyn = 246.385172695072 | ebond = 36.1809230102513 | eexcv = 0 | estk = -818.727453538978 | ehbond = -351.072020390167 | exstk = -148.731356374179 | ecoaxstk = 0 | edh = 28.8091716912562 | epot = -1253.54073560182 | etot = -1007.15556290674
+199600  ekin = 117.126140231357 |  erot = 124.876850436611 | edyn = 242.002990667968 | ebond = 42.3523983519733 | eexcv = 0 | estk = -821.919529287162 | ehbond = -336.043448240758 | exstk = -143.734333432099 | ecoaxstk = 0 | edh = 29.3131087618004 | epot = -1230.03180384624 | etot = -988.028813178276
+199700  ekin = 127.570031824909 |  erot = 134.285573651707 | edyn = 261.855605476616 | ebond = 43.7523183906686 | eexcv = 0 | estk = -831.009490644895 | ehbond = -345.830724595397 | exstk = -139.184455501508 | ecoaxstk = 0 | edh = 29.0238339167969 | epot = -1243.24851843433 | etot = -981.392912957718
+199800  ekin = 124.826329253935 |  erot = 127.843740348042 | edyn = 252.670069601977 | ebond = 41.2159473463051 | eexcv = 0 | estk = -817.141905482237 | ehbond = -322.369983903068 | exstk = -148.469053482556 | ecoaxstk = 0 | edh = 29.4981809798463 | epot = -1217.26681454171 | etot = -964.596744939732
+199900  ekin = 122.771838027581 |  erot = 124.951356831394 | edyn = 247.723194858975 | ebond = 44.200109153991 | eexcv = 0 | estk = -837.294837766876 | ehbond = -327.430422795297 | exstk = -135.060321998762 | ecoaxstk = 0 | edh = 29.5568780637815 | epot = -1226.02859534316 | etot = -978.305400484188
+200000  ekin = 139.822294946394 |  erot = 144.318861070234 | edyn = 284.141156016629 | ebond = 36.6937744205953 | eexcv = 0 | estk = -834.261030183495 | ehbond = -336.295851627311 | exstk = -147.396033442956 | ecoaxstk = 0 | edh = 29.5788877525709 | epot = -1251.6802530806 | etot = -967.539097063966
+200100  ekin = 125.76633011029 |  erot = 133.419710912041 | edyn = 259.186041022331 | ebond = 43.4107439360252 | eexcv = 0 | estk = -816.350318920406 | ehbond = -331.78158957114 | exstk = -152.764140040907 | ecoaxstk = 0 | edh = 29.6851509019969 | epot = -1227.80015369443 | etot = -968.614112672099
+200200  ekin = 134.57271631332 |  erot = 123.110543622139 | edyn = 257.683259935458 | ebond = 32.664389416678 | eexcv = 0 | estk = -830.822848234959 | ehbond = -343.081991547821 | exstk = -135.312915568355 | ecoaxstk = 0 | edh = 29.8026734504895 | epot = -1246.75069248397 | etot = -989.06743254851
+200300  ekin = 112.190028222081 |  erot = 139.361701201896 | edyn = 251.551729423977 | ebond = 45.2087305161783 | eexcv = 0 | estk = -833.632440823218 | ehbond = -343.123014853209 | exstk = -136.988295117738 | ecoaxstk = 0 | edh = 29.5938786248431 | epot = -1238.94114165314 | etot = -987.389412229167
+200400  ekin = 118.245500893406 |  erot = 144.137747555341 | edyn = 262.383248448746 | ebond = 40.0012377745147 | eexcv = 0 | estk = -843.309305224289 | ehbond = -331.252020104868 | exstk = -134.702585581478 | ecoaxstk = 0 | edh = 29.6852661005907 | epot = -1239.57740703553 | etot = -977.194158586783
+200500  ekin = 130.491627046319 |  erot = 131.98875379706 | edyn = 262.480380843379 | ebond = 41.5781745913077 | eexcv = 0 | estk = -842.008047234152 | ehbond = -336.673834689088 | exstk = -146.500998769635 | ecoaxstk = 0 | edh = 29.4843240286204 | epot = -1254.12038207295 | etot = -991.640001229567
+200600  ekin = 120.074471402764 |  erot = 137.878419429551 | edyn = 257.952890832315 | ebond = 36.160689733951 | eexcv = 0 | estk = -851.03792765174 | ehbond = -331.492446259718 | exstk = -146.310135450516 | ecoaxstk = 0 | edh = 29.7624051452753 | epot = -1262.91741448275 | etot = -1004.96452365043
+200700  ekin = 130.820721785968 |  erot = 126.021252930818 | edyn = 256.841974716786 | ebond = 44.4728396952555 | eexcv = 0 | estk = -806.331202357117 | ehbond = -342.245028313631 | exstk = -140.730555032458 | ecoaxstk = 0 | edh = 29.7953240118592 | epot = -1215.03862199609 | etot = -958.196647279305
+200800  ekin = 126.013062917489 |  erot = 145.275930273836 | edyn = 271.288993191325 | ebond = 40.6800811055038 | eexcv = 0 | estk = -811.121803297724 | ehbond = -333.438691207504 | exstk = -145.08451533275 | ecoaxstk = 0 | edh = 29.7074251146336 | epot = -1219.25750361784 | etot = -947.968510426515
+200900  ekin = 141.001817532553 |  erot = 133.959805558177 | edyn = 274.96162309073 | ebond = 40.8661593279882 | eexcv = 0 | estk = -818.951325303719 | ehbond = -341.644296705678 | exstk = -146.930722392861 | ecoaxstk = 0 | edh = 29.1860882252076 | epot = -1237.47409684906 | etot = -962.512473758332
+201000  ekin = 127.818598522864 |  erot = 140.144935815256 | edyn = 267.963534338119 | ebond = 52.0366315730002 | eexcv = 0 | estk = -825.015210338429 | ehbond = -336.222591604268 | exstk = -141.041994299745 | ecoaxstk = 0 | edh = 29.3812225431725 | epot = -1220.86194212627 | etot = -952.89840778815
+201100  ekin = 130.079993788754 |  erot = 129.097581226743 | edyn = 259.177575015497 | ebond = 50.6564690424526 | eexcv = 0 | estk = -833.372635339427 | ehbond = -360.584667480437 | exstk = -138.865383487589 | ecoaxstk = 0 | edh = 28.9709967015202 | epot = -1253.19522056348 | etot = -994.017645547984
+201200  ekin = 127.0568317973 |  erot = 137.198478797141 | edyn = 264.255310594441 | ebond = 39.0191356152321 | eexcv = 0 | estk = -811.60746742679 | ehbond = -354.666309416942 | exstk = -149.732300950571 | ecoaxstk = 0 | edh = 28.6245921676142 | epot = -1248.36235001146 | etot = -984.107039417016
+201300  ekin = 133.439508882506 |  erot = 130.065157404827 | edyn = 263.504666287333 | ebond = 41.6541903251722 | eexcv = 0 | estk = -821.866359170519 | ehbond = -329.342122719452 | exstk = -145.839169141681 | ecoaxstk = 0 | edh = 29.1584278159575 | epot = -1226.23503289052 | etot = -962.73036660319
+201400  ekin = 113.246672847197 |  erot = 134.533053728754 | edyn = 247.779726575951 | ebond = 44.5008551499279 | eexcv = 0 | estk = -806.633487193624 | ehbond = -337.641021363983 | exstk = -143.455341405074 | ecoaxstk = 0 | edh = 28.7336061037175 | epot = -1214.49538870904 | etot = -966.715662133085
+201500  ekin = 122.348296360871 |  erot = 121.909426584834 | edyn = 244.257722945705 | ebond = 46.8010961443398 | eexcv = 0 | estk = -808.494111159528 | ehbond = -341.936854026127 | exstk = -146.266075281195 | ecoaxstk = 0 | edh = 28.4200057189697 | epot = -1221.47593860354 | etot = -977.218215657836
+201600  ekin = 123.949518724023 |  erot = 115.923143231936 | edyn = 239.872661955959 | ebond = 47.4778586010559 | eexcv = 0 | estk = -831.082528736286 | ehbond = -344.819283063931 | exstk = -156.534930838538 | ecoaxstk = 0 | edh = 28.4147309029433 | epot = -1256.54415313476 | etot = -1016.6714911788
+201700  ekin = 130.891315157196 |  erot = 130.866153249564 | edyn = 261.75746840676 | ebond = 40.1222208142246 | eexcv = 0 | estk = -812.356177027894 | ehbond = -354.885812391026 | exstk = -141.156649556747 | ecoaxstk = 0 | edh = 28.4368175318318 | epot = -1239.83960062961 | etot = -978.08213222285
+201800  ekin = 130.519464245723 |  erot = 117.997553358827 | edyn = 248.517017604551 | ebond = 33.9010407251379 | eexcv = 0 | estk = -806.59203996887 | ehbond = -357.670033158827 | exstk = -151.51905071919 | ecoaxstk = 0 | edh = 28.1784262200825 | epot = -1253.70165690167 | etot = -1005.18463929712
+201900  ekin = 126.143609572789 |  erot = 123.099078370157 | edyn = 249.242687942946 | ebond = 37.2361056290337 | eexcv = 0 | estk = -812.057912781239 | ehbond = -345.351178662677 | exstk = -156.290011470649 | ecoaxstk = 0 | edh = 28.202749266964 | epot = -1248.26024801857 | etot = -999.017560075622
+202000  ekin = 141.753273265155 |  erot = 139.044987811432 | edyn = 280.798261076587 | ebond = 34.2955208310959 | eexcv = 0 | estk = -804.904428108786 | ehbond = -349.323744187806 | exstk = -154.265385002176 | ecoaxstk = 0 | edh = 28.9370994811556 | epot = -1245.26093698652 | etot = -964.462675909931
+202100  ekin = 132.119508497395 |  erot = 129.026290826341 | edyn = 261.145799323736 | ebond = 37.5507522013806 | eexcv = 0 | estk = -791.145062399938 | ehbond = -347.353449074294 | exstk = -155.617452397055 | ecoaxstk = 0 | edh = 28.8645154149098 | epot = -1227.700696255 | etot = -966.554896931261
+202200  ekin = 124.74896990882 |  erot = 127.817739353386 | edyn = 252.566709262206 | ebond = 36.8825433327208 | eexcv = 0 | estk = -824.984916449773 | ehbond = -322.036416963089 | exstk = -139.556413158029 | ecoaxstk = 0 | edh = 29.0422981545395 | epot = -1220.65290508363 | etot = -968.086195821425
+202300  ekin = 123.251749284408 |  erot = 125.472010091483 | edyn = 248.72375937589 | ebond = 38.0479331958034 | eexcv = 0 | estk = -827.173704693233 | ehbond = -337.702510489913 | exstk = -142.023738419227 | ecoaxstk = 0 | edh = 28.9047994737809 | epot = -1239.94722093279 | etot = -991.223461556899
+202400  ekin = 142.266939531489 |  erot = 127.377509553743 | edyn = 269.644449085232 | ebond = 37.0254390359111 | eexcv = 0 | estk = -822.645334370593 | ehbond = -331.048203475263 | exstk = -149.010611245893 | ecoaxstk = 0 | edh = 28.5651927211289 | epot = -1237.11351733471 | etot = -967.469068249477
+202500  ekin = 126.733088542736 |  erot = 129.284502856676 | edyn = 256.017591399412 | ebond = 43.3389623385172 | eexcv = 0 | estk = -813.425256445737 | ehbond = -342.995313756659 | exstk = -145.179596460237 | ecoaxstk = 0 | edh = 28.9372966340769 | epot = -1229.32390769004 | etot = -973.306316290626
+202600  ekin = 115.381271657229 |  erot = 143.211935876106 | edyn = 258.593207533335 | ebond = 42.0603938211571 | eexcv = 0 | estk = -809.913650992241 | ehbond = -336.688017904731 | exstk = -149.225945140971 | ecoaxstk = 0 | edh = 29.0250159276102 | epot = -1224.74220428918 | etot = -966.148996755842
+202700  ekin = 132.955642775197 |  erot = 133.028321894221 | edyn = 265.983964669417 | ebond = 34.1168802229091 | eexcv = 0 | estk = -818.489755924986 | ehbond = -340.096551008194 | exstk = -142.992961976395 | ecoaxstk = 0 | edh = 29.711299850621 | epot = -1237.75108883604 | etot = -971.767124166627
+202800  ekin = 118.721759839256 |  erot = 131.515132977745 | edyn = 250.236892817001 | ebond = 42.314458048867 | eexcv = 0 | estk = -807.134247644985 | ehbond = -336.801584335426 | exstk = -143.817175823718 | ecoaxstk = 0 | edh = 29.4281792279121 | epot = -1216.01037052735 | etot = -965.773477710349
+202900  ekin = 121.477782107041 |  erot = 136.79305394797 | edyn = 258.270836055011 | ebond = 38.6259107831927 | eexcv = 0 | estk = -808.424778887512 | ehbond = -344.728656465809 | exstk = -149.135713615438 | ecoaxstk = 0 | edh = 29.5462130701036 | epot = -1234.11702511546 | etot = -975.846189060452
+203000  ekin = 121.640483152046 |  erot = 129.094563289558 | edyn = 250.735046441605 | ebond = 36.1068512217582 | eexcv = 0 | estk = -822.467721656951 | ehbond = -336.541663142919 | exstk = -133.162551807058 | ecoaxstk = 0 | edh = 29.6387635694793 | epot = -1226.42632181569 | etot = -975.691275374086
+203100  ekin = 129.456555177454 |  erot = 129.188252633671 | edyn = 258.644807811125 | ebond = 42.5619887609546 | eexcv = 0 | estk = -819.401777306721 | ehbond = -332.883273339693 | exstk = -141.56301641951 | ecoaxstk = 0 | edh = 29.3279985863928 | epot = -1221.95807971858 | etot = -963.313271907451
+203200  ekin = 114.502965086986 |  erot = 129.629678838559 | edyn = 244.132643925545 | ebond = 38.3931827685974 | eexcv = 0 | estk = -815.240769041953 | ehbond = -338.979938904585 | exstk = -145.81781101735 | ecoaxstk = 0 | edh = 29.3559331523922 | epot = -1232.2894030429 | etot = -988.156759117354
+203300  ekin = 117.172339167441 |  erot = 120.833101274572 | edyn = 238.005440442012 | ebond = 42.7311057908861 | eexcv = 0 | estk = -810.833367290685 | ehbond = -335.184131129003 | exstk = -144.139207770866 | ecoaxstk = 0 | edh = 29.4096415259799 | epot = -1218.01595887369 | etot = -980.010518431676
+203400  ekin = 124.132822109562 |  erot = 124.434169068276 | edyn = 248.566991177839 | ebond = 38.3023272297605 | eexcv = 0 | estk = -810.670099390952 | ehbond = -328.67934498512 | exstk = -147.672879388686 | ecoaxstk = 0 | edh = 29.2605005949826 | epot = -1219.45949594002 | etot = -970.892504762176
+203500  ekin = 124.535032730711 |  erot = 133.178344214814 | edyn = 257.713376945525 | ebond = 48.5023324499061 | eexcv = 0 | estk = -822.132045219463 | ehbond = -336.348098107599 | exstk = -139.756905646701 | ecoaxstk = 0 | edh = 29.4059049784313 | epot = -1220.32881154543 | etot = -962.615434599901
+203600  ekin = 135.458146997924 |  erot = 123.566507417319 | edyn = 259.024654415243 | ebond = 36.0584802481523 | eexcv = 0 | estk = -816.643605094001 | ehbond = -338.245400626432 | exstk = -141.439792170417 | ecoaxstk = 0 | edh = 28.9175082407154 | epot = -1231.35280940198 | etot = -972.328154986739
+203700  ekin = 127.242132278537 |  erot = 123.079492510466 | edyn = 250.321624789004 | ebond = 37.6594052229258 | eexcv = 0 | estk = -823.05468101467 | ehbond = -338.295371840692 | exstk = -149.009057871686 | ecoaxstk = 0 | edh = 28.8178063340205 | epot = -1243.8818991701 | etot = -993.560274381099
+203800  ekin = 125.471723163781 |  erot = 143.933473822675 | edyn = 269.405196986455 | ebond = 33.5926571896833 | eexcv = 0 | estk = -828.925880962321 | ehbond = -336.930765216562 | exstk = -140.588490855009 | ecoaxstk = 0 | edh = 29.1291356827111 | epot = -1243.7233441615 | etot = -974.318147175041
+203900  ekin = 128.775692737864 |  erot = 138.221269970251 | edyn = 266.996962708115 | ebond = 39.7279530159765 | eexcv = 0 | estk = -822.628726879282 | ehbond = -347.375016968814 | exstk = -140.706113511071 | ecoaxstk = 0 | edh = 28.8572949729057 | epot = -1242.12460937028 | etot = -975.12764666217
+204000  ekin = 138.294285390468 |  erot = 126.556479699473 | edyn = 264.850765089941 | ebond = 43.9123376564987 | eexcv = 0 | estk = -826.549186050416 | ehbond = -344.385123813714 | exstk = -143.205734714554 | ecoaxstk = 0 | edh = 28.6955819717958 | epot = -1241.53212495039 | etot = -976.681359860448
+204100  ekin = 126.854056675355 |  erot = 136.949963309101 | edyn = 263.804019984456 | ebond = 47.3696151668037 | eexcv = 0 | estk = -809.86883193641 | ehbond = -336.577357606679 | exstk = -143.423434683568 | ecoaxstk = 0 | edh = 28.7946179211854 | epot = -1213.70539113867 | etot = -949.901371154211
+204200  ekin = 127.66218563192 |  erot = 126.594574282492 | edyn = 254.256759914412 | ebond = 40.8871980437013 | eexcv = 0 | estk = -815.646589703852 | ehbond = -347.015099391574 | exstk = -141.056373371474 | ecoaxstk = 0 | edh = 28.5761448654634 | epot = -1234.25471955774 | etot = -979.997959643324
+204300  ekin = 126.234245523247 |  erot = 130.318607543063 | edyn = 256.55285306631 | ebond = 40.1948520095828 | eexcv = 0 | estk = -798.146147035662 | ehbond = -343.713633326882 | exstk = -149.539893124648 | ecoaxstk = 0 | edh = 28.5626219207027 | epot = -1222.64219955691 | etot = -966.089346490597
+204400  ekin = 126.291671543336 |  erot = 139.155651866675 | edyn = 265.447323410012 | ebond = 41.7884313565655 | eexcv = 0 | estk = -800.836782695143 | ehbond = -341.575937213326 | exstk = -154.140875062093 | ecoaxstk = 0 | edh = 28.8535759652958 | epot = -1225.9115876487 | etot = -960.46426423869
+204500  ekin = 133.686974529928 |  erot = 125.943017067979 | edyn = 259.629991597907 | ebond = 37.2522264073657 | eexcv = 0 | estk = -819.861022568407 | ehbond = -313.292909363779 | exstk = -150.060075166757 | ecoaxstk = 0 | edh = 29.0199334125444 | epot = -1216.94184727903 | etot = -957.311855681125
+204600  ekin = 135.894101514617 |  erot = 140.423348753282 | edyn = 276.317450267899 | ebond = 43.3978028102742 | eexcv = 0 | estk = -815.788853081969 | ehbond = -336.553565196514 | exstk = -145.651522299393 | ecoaxstk = 0 | edh = 29.2491487610468 | epot = -1225.34698900656 | etot = -949.029538738657
+204700  ekin = 134.783958206751 |  erot = 140.050631773638 | edyn = 274.834589980389 | ebond = 36.8877732537197 | eexcv = 0 | estk = -813.722510832227 | ehbond = -348.348204763823 | exstk = -143.398841864401 | ecoaxstk = 0 | edh = 29.9712012115298 | epot = -1238.6105829952 | etot = -963.775993014813
+204800  ekin = 128.740729168421 |  erot = 141.217003113236 | edyn = 269.957732281656 | ebond = 33.4873345014515 | eexcv = 0 | estk = -827.575249591949 | ehbond = -337.122223399984 | exstk = -147.490883270667 | ecoaxstk = 0 | edh = 29.7076448058705 | epot = -1248.99337695528 | etot = -979.035644673622
+204900  ekin = 133.466270612492 |  erot = 126.436824089564 | edyn = 259.903094702057 | ebond = 36.8153296058046 | eexcv = 0 | estk = -842.427792149405 | ehbond = -332.713891868161 | exstk = -146.064200667179 | ecoaxstk = 0 | edh = 29.8531091376735 | epot = -1254.53744594127 | etot = -994.63435123921
+205000  ekin = 103.434170383597 |  erot = 132.233727092426 | edyn = 235.667897476023 | ebond = 44.8128280078329 | eexcv = 0 | estk = -832.121957417999 | ehbond = -326.360630193081 | exstk = -139.690050688021 | ecoaxstk = 0 | edh = 29.6436030300479 | epot = -1223.71620726122 | etot = -988.048309785197
+205100  ekin = 125.669928912868 |  erot = 147.236003389674 | edyn = 272.905932302542 | ebond = 37.416801832874 | eexcv = 0 | estk = -826.140936365424 | ehbond = -330.048957685333 | exstk = -146.426876359932 | ecoaxstk = 0 | edh = 29.4469669170331 | epot = -1235.75300166078 | etot = -962.847069358239
+205200  ekin = 140.618397986257 |  erot = 130.531408610133 | edyn = 271.14980659639 | ebond = 43.7159985378904 | eexcv = 0 | estk = -838.864638419039 | ehbond = -349.062054293063 | exstk = -149.178044321143 | ecoaxstk = 0 | edh = 29.517287480928 | epot = -1263.87145101443 | etot = -992.721644418037
+205300  ekin = 139.886012801145 |  erot = 123.176746535282 | edyn = 263.062759336427 | ebond = 46.8565835322774 | eexcv = 0 | estk = -830.01127284547 | ehbond = -352.057640227202 | exstk = -150.25898569692 | ecoaxstk = 0 | edh = 29.2896658994941 | epot = -1256.18164933782 | etot = -993.118890001392
+205400  ekin = 136.487138982381 |  erot = 129.139134086175 | edyn = 265.626273068556 | ebond = 42.3858429518605 | eexcv = 0 | estk = -827.6403713924 | ehbond = -340.928134995737 | exstk = -134.949341741173 | ecoaxstk = 0 | edh = 28.844094528808 | epot = -1232.28791064864 | etot = -966.661637580086
+205500  ekin = 137.757612100102 |  erot = 140.543189912147 | edyn = 278.300802012249 | ebond = 48.2862102448063 | eexcv = 0 | estk = -815.288939405168 | ehbond = -359.823576914286 | exstk = -145.000851703705 | ecoaxstk = 0 | edh = 29.0027144327298 | epot = -1242.82444334562 | etot = -964.523641333374
+205600  ekin = 133.9569373904 |  erot = 142.602149788004 | edyn = 276.559087178404 | ebond = 39.7770347750992 | eexcv = 0 | estk = -816.963992073288 | ehbond = -330.961555255288 | exstk = -151.892651963974 | ecoaxstk = 0 | edh = 28.9802247782357 | epot = -1231.06093973921 | etot = -954.501852560811
+205700  ekin = 117.893004081167 |  erot = 129.236713331713 | edyn = 247.129717412879 | ebond = 42.282136676544 | eexcv = 0 | estk = -816.753351361808 | ehbond = -322.794914617871 | exstk = -154.008448114215 | ecoaxstk = 0 | edh = 29.2237793972016 | epot = -1222.05079802015 | etot = -974.921080607269
+205800  ekin = 123.028681430317 |  erot = 126.140504017561 | edyn = 249.169185447878 | ebond = 41.7827115618314 | eexcv = 0 | estk = -820.817877787558 | ehbond = -336.411012690391 | exstk = -153.076264295022 | ecoaxstk = 0 | edh = 28.410200183946 | epot = -1240.11224302719 | etot = -990.943057579317
+205900  ekin = 127.968775161101 |  erot = 130.517788814166 | edyn = 258.486563975267 | ebond = 41.5417678271254 | eexcv = 0 | estk = -822.955586438571 | ehbond = -344.776632149635 | exstk = -154.282304893701 | ecoaxstk = 0 | edh = 28.2238275456936 | epot = -1252.24892810909 | etot = -993.762364133821
+206000  ekin = 134.146953755827 |  erot = 123.334766195792 | edyn = 257.481719951619 | ebond = 44.628957560628 | eexcv = 0 | estk = -811.651711317155 | ehbond = -354.191557023354 | exstk = -147.687286590759 | ecoaxstk = 0 | edh = 28.3314611704238 | epot = -1240.57013620022 | etot = -983.088416248597
+206100  ekin = 138.040810988165 |  erot = 148.182336878547 | edyn = 286.223147866712 | ebond = 44.9462251717799 | eexcv = 0 | estk = -809.279938274884 | ehbond = -340.479763601483 | exstk = -150.568503784977 | ecoaxstk = 0 | edh = 28.5020544276894 | epot = -1226.87992606187 | etot = -940.656778195162
+206200  ekin = 142.915139936416 |  erot = 116.405996304263 | edyn = 259.321136240678 | ebond = 42.5277539252409 | eexcv = 0 | estk = -811.917490617861 | ehbond = -352.745478020735 | exstk = -146.209459163344 | ecoaxstk = 0 | edh = 28.7800193169359 | epot = -1239.56465455976 | etot = -980.243518319085
+206300  ekin = 146.158500009309 |  erot = 131.452265255425 | edyn = 277.610765264734 | ebond = 39.6009486166925 | eexcv = 0 | estk = -814.153080767564 | ehbond = -345.70592980232 | exstk = -152.274847896084 | ecoaxstk = 0 | edh = 28.9811091475193 | epot = -1243.55180070176 | etot = -965.941035437021
+206400  ekin = 126.72428785159 |  erot = 132.424527208454 | edyn = 259.148815060045 | ebond = 55.1362709641891 | eexcv = 0 | estk = -825.239115108683 | ehbond = -346.41526419275 | exstk = -146.728499262811 | ecoaxstk = 0 | edh = 28.9774288994064 | epot = -1234.26917870065 | etot = -975.120363640604
+206500  ekin = 138.513833844548 |  erot = 134.425319408088 | edyn = 272.939153252636 | ebond = 37.4033220949973 | eexcv = 0 | estk = -827.316134611024 | ehbond = -348.698285238664 | exstk = -142.778674038789 | ecoaxstk = 0 | edh = 28.5329570199617 | epot = -1252.85681477352 | etot = -979.917661520881
+206600  ekin = 121.493259728662 |  erot = 120.927722258389 | edyn = 242.420981987052 | ebond = 43.1546374566529 | eexcv = 0 | estk = -822.595987732521 | ehbond = -341.120373364265 | exstk = -147.301922113582 | ecoaxstk = 0 | edh = 29.2935729640995 | epot = -1238.57007278962 | etot = -996.149090802563
+206700  ekin = 154.549239851533 |  erot = 141.50819057449 | edyn = 296.057430426023 | ebond = 37.4705405213707 | eexcv = 0 | estk = -825.615432450221 | ehbond = -336.07997103774 | exstk = -143.624260436028 | ecoaxstk = 0 | edh = 29.2187203026099 | epot = -1238.63040310001 | etot = -942.572972673986
+206800  ekin = 108.053884448583 |  erot = 131.307522171305 | edyn = 239.361406619888 | ebond = 40.2259871409492 | eexcv = 0 | estk = -824.915953593876 | ehbond = -326.113327684577 | exstk = -141.060007889419 | ecoaxstk = 0 | edh = 29.3651944228996 | epot = -1222.49810760402 | etot = -983.136700984136
+206900  ekin = 130.808452069948 |  erot = 136.7183929193 | edyn = 267.526844989247 | ebond = 34.0179421482559 | eexcv = 0 | estk = -821.064236433277 | ehbond = -320.956880722656 | exstk = -150.902979453694 | ecoaxstk = 0 | edh = 29.4818034522438 | epot = -1229.42435100913 | etot = -961.89750601988
+207000  ekin = 116.77913462245 |  erot = 128.092807982072 | edyn = 244.871942604522 | ebond = 43.1240421558884 | eexcv = 0 | estk = -829.036778530461 | ehbond = -326.910979340019 | exstk = -141.914523517106 | ecoaxstk = 0 | edh = 29.8549543310487 | epot = -1224.88328490065 | etot = -980.011342296126
+207100  ekin = 131.048122934643 |  erot = 146.316733197477 | edyn = 277.36485613212 | ebond = 42.0835659765201 | eexcv = 0 | estk = -827.872471452467 | ehbond = -347.996546151726 | exstk = -148.883254662526 | ecoaxstk = 0 | edh = 29.9392871772186 | epot = -1252.72941911298 | etot = -975.36456298086
+207200  ekin = 123.957812502722 |  erot = 121.020187888673 | edyn = 244.978000391395 | ebond = 38.2903184666774 | eexcv = 0 | estk = -820.307094052354 | ehbond = -339.557301046185 | exstk = -131.78013633004 | ecoaxstk = 0 | edh = 29.6169366107153 | epot = -1223.73727635119 | etot = -978.759275959792
+207300  ekin = 139.293205137089 |  erot = 127.07579856021 | edyn = 266.3690036973 | ebond = 34.2240460645712 | eexcv = 0 | estk = -819.070010050871 | ehbond = -333.590344237814 | exstk = -151.444318607771 | ecoaxstk = 0 | edh = 29.8248622475463 | epot = -1240.05576458434 | etot = -973.686760887039
+207400  ekin = 140.445008226609 |  erot = 132.080912154163 | edyn = 272.525920380771 | ebond = 38.1609950629087 | eexcv = 0 | estk = -825.02062329355 | ehbond = -340.293332508181 | exstk = -140.488571138428 | ecoaxstk = 0 | edh = 29.5623469600238 | epot = -1238.07918491723 | etot = -965.553264536455
+207500  ekin = 139.634833441595 |  erot = 144.110171433155 | edyn = 283.74500487475 | ebond = 43.0118264538818 | eexcv = 0 | estk = -813.179075756593 | ehbond = -334.642236771672 | exstk = -139.290486707195 | ecoaxstk = 0 | edh = 29.5392354144191 | epot = -1214.56073736716 | etot = -930.815732492409
+207600  ekin = 123.938415613231 |  erot = 127.169541941392 | edyn = 251.107957554624 | ebond = 44.8179445355821 | eexcv = 0 | estk = -819.05447056121 | ehbond = -325.87504568893 | exstk = -146.155819827203 | ecoaxstk = 0 | edh = 29.4974407924408 | epot = -1216.76995074932 | etot = -965.661993194697
+207700  ekin = 148.261023755114 |  erot = 145.413190612154 | edyn = 293.674214367267 | ebond = 42.0078720277317 | eexcv = 0 | estk = -825.841470075207 | ehbond = -326.521085516799 | exstk = -150.62097617282 | ecoaxstk = 0 | edh = 29.0827692018835 | epot = -1231.89289053521 | etot = -938.218676167943
+207800  ekin = 143.798768521244 |  erot = 124.561398853707 | edyn = 268.360167374951 | ebond = 38.3894013981005 | eexcv = 0 | estk = -810.561712056155 | ehbond = -343.07967937683 | exstk = -146.364984154371 | ecoaxstk = 0 | edh = 28.8575458663917 | epot = -1232.75942832286 | etot = -964.399260947913
+207900  ekin = 130.36111662252 |  erot = 130.509779159524 | edyn = 260.870895782045 | ebond = 38.6591627945214 | eexcv = 0 | estk = -834.649248431091 | ehbond = -326.980512071378 | exstk = -149.021877925144 | ecoaxstk = 0 | edh = 28.9827525158364 | epot = -1243.00972311725 | etot = -982.13882733521
+208000  ekin = 128.688745093975 |  erot = 114.950348454501 | edyn = 243.639093548476 | ebond = 42.5144079456269 | eexcv = 0.128467300764383 | estk = -816.148426244856 | ehbond = -342.73504553921 | exstk = -150.263442126025 | ecoaxstk = 0 | edh = 28.9026578790651 | epot = -1237.60138078463 | etot = -993.962287236158
+208100  ekin = 122.831656176163 |  erot = 126.209320907499 | edyn = 249.040977083662 | ebond = 50.8159686292124 | eexcv = 0 | estk = -837.757822384239 | ehbond = -336.560790101826 | exstk = -140.728448536701 | ecoaxstk = 0 | edh = 29.4333436430862 | epot = -1234.79774875047 | etot = -985.756771666805
+208200  ekin = 123.838741022416 |  erot = 136.48306379895 | edyn = 260.321804821366 | ebond = 42.3675522361185 | eexcv = 0 | estk = -838.764723514248 | ehbond = -326.11704369725 | exstk = -154.818980304604 | ecoaxstk = 0 | edh = 29.1261441808061 | epot = -1248.20705109918 | etot = -987.885246277811
+208300  ekin = 135.508584132892 |  erot = 128.809942119265 | edyn = 264.318526252156 | ebond = 41.7409057255342 | eexcv = 0 | estk = -819.27662871651 | ehbond = -343.070924658842 | exstk = -143.137861593606 | ecoaxstk = 0 | edh = 29.3401690556377 | epot = -1234.40434018779 | etot = -970.08581393563
+208400  ekin = 116.244724231734 |  erot = 131.390348772153 | edyn = 247.635073003888 | ebond = 32.5801547977318 | eexcv = 0 | estk = -820.336786473665 | ehbond = -323.490837517319 | exstk = -144.858895939731 | ecoaxstk = 0 | edh = 29.500085634481 | epot = -1226.6062794985 | etot = -978.971206494615
+208500  ekin = 128.261445986696 |  erot = 133.643344786435 | edyn = 261.904790773131 | ebond = 34.6648004147103 | eexcv = 0 | estk = -833.286365130476 | ehbond = -320.625751026733 | exstk = -139.389341644969 | ecoaxstk = 0 | edh = 29.8725303245758 | epot = -1228.76412706289 | etot = -966.859336289761
+208600  ekin = 124.270105769559 |  erot = 132.174052898438 | edyn = 256.444158667996 | ebond = 38.3759337908905 | eexcv = 0 | estk = -811.290874351281 | ehbond = -318.704069843061 | exstk = -145.781508690699 | ecoaxstk = 0 | edh = 29.10306896967 | epot = -1208.29745012448 | etot = -951.853291456483
+208700  ekin = 144.642848399235 |  erot = 132.005068460017 | edyn = 276.647916859251 | ebond = 41.7509524760369 | eexcv = 0 | estk = -822.468038964739 | ehbond = -335.713272049007 | exstk = -140.934211988155 | ecoaxstk = 0 | edh = 29.1802604139553 | epot = -1228.18431011191 | etot = -951.536393252657
+208800  ekin = 142.670669717264 |  erot = 140.610405543805 | edyn = 283.281075261069 | ebond = 45.3481456656279 | eexcv = 0 | estk = -831.566824968808 | ehbond = -341.383779360223 | exstk = -138.382724180323 | ecoaxstk = 0 | edh = 29.4605247144503 | epot = -1236.52465812928 | etot = -953.243582868206
+208900  ekin = 122.232711515533 |  erot = 137.227516961775 | edyn = 259.460228477308 | ebond = 46.3605584529021 | eexcv = 0 | estk = -829.37229455353 | ehbond = -332.529598593262 | exstk = -136.289981209666 | ecoaxstk = 0 | edh = 30.031301477239 | epot = -1221.80001442632 | etot = -962.339785949008
+209000  ekin = 140.586955392379 |  erot = 145.397994142696 | edyn = 285.984949535075 | ebond = 41.9084537368069 | eexcv = 0 | estk = -812.202445121793 | ehbond = -327.741575309271 | exstk = -152.832358493033 | ecoaxstk = 0 | edh = 30.3033995742001 | epot = -1220.56452561309 | etot = -934.579576078015
+209100  ekin = 132.964849203801 |  erot = 127.442630932872 | edyn = 260.407480136673 | ebond = 36.8912718460714 | eexcv = 0 | estk = -803.695413423085 | ehbond = -337.882530689443 | exstk = -139.973748962229 | ecoaxstk = 0 | edh = 30.1910672953558 | epot = -1214.46935393333 | etot = -954.061873796657
+209200  ekin = 129.97910465795 |  erot = 126.146049398647 | edyn = 256.125154056597 | ebond = 40.2904596318783 | eexcv = 4.20150632475723e-05 | estk = -795.317635370898 | ehbond = -347.833513888412 | exstk = -147.781761228904 | ecoaxstk = 0 | edh = 29.7438796235048 | epot = -1220.89852921777 | etot = -964.773375161172
+209300  ekin = 131.512011186431 |  erot = 141.180509620605 | edyn = 272.692520807036 | ebond = 44.6373507222887 | eexcv = 0 | estk = -796.002302049308 | ehbond = -326.439225513494 | exstk = -146.772705612806 | ecoaxstk = 0 | edh = 29.4333181592606 | epot = -1195.14356429406 | etot = -922.451043487022
+209400  ekin = 138.730277639279 |  erot = 133.359222296316 | edyn = 272.089499935595 | ebond = 38.3769883511685 | eexcv = 0 | estk = -805.831224875298 | ehbond = -328.872791297853 | exstk = -150.913340761417 | ecoaxstk = 0 | edh = 29.6754965548385 | epot = -1217.56487202856 | etot = -945.475372092967
+209500  ekin = 138.348883143968 |  erot = 136.195290921528 | edyn = 274.544174065497 | ebond = 40.1518164235961 | eexcv = 0.0530124101212875 | estk = -807.011296818823 | ehbond = -327.807495404581 | exstk = -152.404954606676 | ecoaxstk = 0 | edh = 29.3713498406408 | epot = -1217.64756815572 | etot = -943.103394090225
+209600  ekin = 155.159726728027 |  erot = 137.234407975438 | edyn = 292.394134703464 | ebond = 41.3174806184299 | eexcv = 0 | estk = -793.133701330803 | ehbond = -347.071206297017 | exstk = -151.429395926915 | ecoaxstk = 0 | edh = 28.963024751156 | epot = -1221.35379818515 | etot = -928.959663481684
+209700  ekin = 152.73242314039 |  erot = 117.264253070721 | edyn = 269.996676211111 | ebond = 38.2226700888059 | eexcv = 0 | estk = -804.261457355565 | ehbond = -333.723854245661 | exstk = -150.730118709258 | ecoaxstk = 0 | edh = 29.1363722159192 | epot = -1221.35638800576 | etot = -951.359711794648
+209800  ekin = 128.912410945084 |  erot = 144.636074712869 | edyn = 273.548485657953 | ebond = 42.7192014151164 | eexcv = 0 | estk = -804.361777622097 | ehbond = -335.872151484984 | exstk = -152.852823917616 | ecoaxstk = 0 | edh = 29.0822610931257 | epot = -1221.28529051645 | etot = -947.736804858501
+209900  ekin = 123.968295560258 |  erot = 124.728528440103 | edyn = 248.696824000361 | ebond = 38.4500278432973 | eexcv = 0 | estk = -806.172704989444 | ehbond = -353.902145330905 | exstk = -146.562184010145 | ecoaxstk = 0 | edh = 28.6095090232819 | epot = -1239.57749746391 | etot = -990.880673463553
+210000  ekin = 139.343200469201 |  erot = 130.965253310348 | edyn = 270.308453779549 | ebond = 42.4006146393117 | eexcv = 0 | estk = -812.947375348022 | ehbond = -351.627622402858 | exstk = -155.833650966499 | ecoaxstk = 0 | edh = 28.3222309874296 | epot = -1249.68580309064 | etot = -979.377349311089
+210100  ekin = 116.762067368761 |  erot = 128.801986701007 | edyn = 245.564054069768 | ebond = 41.465147094423 | eexcv = 0 | estk = -809.712943218151 | ehbond = -335.929478848611 | exstk = -147.645440109513 | ecoaxstk = 0 | edh = 28.372265547783 | epot = -1223.45044953407 | etot = -977.886395464301
+210200  ekin = 131.28274042081 |  erot = 118.102228985371 | edyn = 249.384969406181 | ebond = 35.3762099553753 | eexcv = 0 | estk = -814.782933335243 | ehbond = -324.613169057978 | exstk = -147.962223373322 | ecoaxstk = 0 | edh = 28.8242625663853 | epot = -1223.15785324478 | etot = -973.772883838602
+210300  ekin = 119.492831656167 |  erot = 123.078380308655 | edyn = 242.571211964822 | ebond = 37.1934137119817 | eexcv = 0 | estk = -811.757266854852 | ehbond = -342.089806716593 | exstk = -148.925711349283 | ecoaxstk = 0 | edh = 29.0498045554296 | epot = -1236.52956665332 | etot = -993.958354688496
+210400  ekin = 127.862647540471 |  erot = 136.927639911902 | edyn = 264.790287452373 | ebond = 36.4157840079881 | eexcv = 0 | estk = -817.36503509839 | ehbond = -339.99542326295 | exstk = -148.501920676587 | ecoaxstk = 0 | edh = 28.9326744025417 | epot = -1240.5139206274 | etot = -975.723633175025
+210500  ekin = 116.519649356636 |  erot = 138.972744757757 | edyn = 255.492394114393 | ebond = 39.9523797064202 | eexcv = 0 | estk = -814.676431331788 | ehbond = -333.040044136987 | exstk = -138.582350156548 | ecoaxstk = 0 | edh = 29.0479270106712 | epot = -1217.29851890823 | etot = -961.806124793838
+210600  ekin = 130.580767080333 |  erot = 132.029621695627 | edyn = 262.61038877596 | ebond = 44.9742838980598 | eexcv = 0 | estk = -844.345785670445 | ehbond = -332.383931713364 | exstk = -141.343056807051 | ecoaxstk = 0 | edh = 29.0961220440218 | epot = -1244.00236824878 | etot = -981.391979472818
+210700  ekin = 118.628473913738 |  erot = 136.183333415379 | edyn = 254.811807329117 | ebond = 39.299440698933 | eexcv = 0 | estk = -800.539096632622 | ehbond = -333.869502149184 | exstk = -139.0267610794 | ecoaxstk = 0 | edh = 29.5616997695438 | epot = -1204.57421939273 | etot = -949.762412063612
+210800  ekin = 139.875249027608 |  erot = 148.949325131038 | edyn = 288.824574158646 | ebond = 39.5609926844958 | eexcv = 0 | estk = -836.296193715498 | ehbond = -335.384414060122 | exstk = -136.709109807068 | ecoaxstk = 0 | edh = 30.004963287106 | epot = -1238.82376161109 | etot = -949.999187452439
+210900  ekin = 134.702108750781 |  erot = 129.978929308578 | edyn = 264.681038059359 | ebond = 44.1102748434748 | eexcv = 0 | estk = -820.742804749569 | ehbond = -336.692842093448 | exstk = -140.664880697575 | ecoaxstk = 0 | edh = 29.9674844920581 | epot = -1224.02276820506 | etot = -959.3417301457
+211000  ekin = 123.764808869933 |  erot = 135.803433300826 | edyn = 259.568242170759 | ebond = 43.5391150133741 | eexcv = 0 | estk = -839.12895422639 | ehbond = -337.411001783392 | exstk = -139.031422593234 | ecoaxstk = 0 | edh = 29.9028829006041 | epot = -1242.12938068904 | etot = -982.561138518279
+211100  ekin = 128.406905843187 |  erot = 144.191527570774 | edyn = 272.598433413961 | ebond = 41.3419533507573 | eexcv = 0 | estk = -814.180804741018 | ehbond = -338.235958938698 | exstk = -137.492770795404 | ecoaxstk = 0 | edh = 30.1537347550849 | epot = -1218.41384636928 | etot = -945.815412955317
+211200  ekin = 135.005855813446 |  erot = 145.989584017676 | edyn = 280.995439831122 | ebond = 35.2692895880982 | eexcv = 0 | estk = -810.180213059612 | ehbond = -331.847143812379 | exstk = -141.432221794568 | ecoaxstk = 0 | edh = 30.0645818676444 | epot = -1218.12570721082 | etot = -937.130267379695
+211300  ekin = 129.564184666594 |  erot = 128.268015698591 | edyn = 257.832200365185 | ebond = 54.1052948171936 | eexcv = 0 | estk = -797.798666400433 | ehbond = -332.678202610493 | exstk = -137.922735046585 | ecoaxstk = 0 | edh = 30.2987437157135 | epot = -1183.9955655246 | etot = -926.163365159419
+211400  ekin = 142.875934959248 |  erot = 132.4534508891 | edyn = 275.329385848348 | ebond = 39.7549456092132 | eexcv = 0 | estk = -844.083719846133 | ehbond = -318.396386101199 | exstk = -143.545596630812 | ecoaxstk = 0 | edh = 29.8722743795882 | epot = -1236.39848258934 | etot = -961.069096740994
+211500  ekin = 115.947549369577 |  erot = 144.554650668045 | edyn = 260.502200037622 | ebond = 44.5525895003631 | eexcv = 0 | estk = -821.738528426938 | ehbond = -314.998256998313 | exstk = -147.992083163995 | ecoaxstk = 0 | edh = 29.6210441571439 | epot = -1210.55523493174 | etot = -950.053034894117
+211600  ekin = 122.337428676257 |  erot = 128.830316630836 | edyn = 251.167745307093 | ebond = 47.1428477391609 | eexcv = 0 | estk = -827.510501096104 | ehbond = -334.967180648974 | exstk = -140.790909835991 | ecoaxstk = 0 | edh = 29.8187377996021 | epot = -1226.30700604231 | etot = -975.139260735212
+211700  ekin = 133.375776309726 |  erot = 134.548685408392 | edyn = 267.924461718117 | ebond = 43.3002507197133 | eexcv = 0 | estk = -828.50476694508 | ehbond = -334.647786818359 | exstk = -145.455619003185 | ecoaxstk = 0 | edh = 29.8474113239621 | epot = -1235.46051072295 | etot = -967.536049004832
+211800  ekin = 131.898735982769 |  erot = 108.963527808915 | edyn = 240.862263791683 | ebond = 45.0711796977192 | eexcv = 0 | estk = -822.117221974972 | ehbond = -325.357242824373 | exstk = -148.720959103257 | ecoaxstk = 0 | edh = 30.4506557510373 | epot = -1220.67358845385 | etot = -979.811324662162
+211900  ekin = 127.76356655878 |  erot = 130.768804065562 | edyn = 258.532370624342 | ebond = 40.8049730052156 | eexcv = 0 | estk = -827.109466587605 | ehbond = -350.160368260839 | exstk = -141.757785722843 | ecoaxstk = 0 | edh = 30.0936850160841 | epot = -1248.12896254999 | etot = -989.596591925646
+212000  ekin = 130.841786967096 |  erot = 121.341936847141 | edyn = 252.183723814237 | ebond = 30.4268151202024 | eexcv = 0 | estk = -807.389902996842 | ehbond = -345.390423183468 | exstk = -136.153428562538 | ecoaxstk = 0 | edh = 30.2104372245741 | epot = -1228.29650239807 | etot = -976.112778583835
+212100  ekin = 140.558551651498 |  erot = 133.427894371403 | edyn = 273.986446022901 | ebond = 38.9426749004212 | eexcv = 0 | estk = -810.512439226471 | ehbond = -348.109773651873 | exstk = -136.702704065069 | ecoaxstk = 0 | edh = 29.9853846550362 | epot = -1226.39685738796 | etot = -952.410411365055
+212200  ekin = 131.147089439106 |  erot = 139.069504830856 | edyn = 270.216594269962 | ebond = 39.8458315838816 | eexcv = 0 | estk = -831.908563149095 | ehbond = -326.274575896867 | exstk = -145.30315947538 | ecoaxstk = 0 | edh = 29.7008121860469 | epot = -1233.93965475141 | etot = -963.723060481451
+212300  ekin = 124.283453089047 |  erot = 130.988905660911 | edyn = 255.272358749959 | ebond = 41.2280529265357 | eexcv = 0 | estk = -829.764387513095 | ehbond = -336.837790421938 | exstk = -131.232393483327 | ecoaxstk = 0 | edh = 29.6681516794611 | epot = -1226.93836681236 | etot = -971.666008062404
+212400  ekin = 149.763710193667 |  erot = 125.4964192619 | edyn = 275.260129455567 | ebond = 44.5901248287089 | eexcv = 0 | estk = -825.071158125488 | ehbond = -320.834655161968 | exstk = -147.376915385887 | ecoaxstk = 0 | edh = 29.5713299839385 | epot = -1219.1212738607 | etot = -943.861144405128
+212500  ekin = 142.985733376547 |  erot = 124.053455390094 | edyn = 267.039188766641 | ebond = 46.4330439656596 | eexcv = 0 | estk = -820.280756738188 | ehbond = -314.320618287749 | exstk = -151.287908246053 | ecoaxstk = 0 | edh = 29.1682596397878 | epot = -1210.28797966654 | etot = -943.248790899902
+212600  ekin = 141.632662126742 |  erot = 136.810123602225 | edyn = 278.442785728967 | ebond = 38.4691398303066 | eexcv = 0 | estk = -804.221613250386 | ehbond = -327.596555252569 | exstk = -149.073673803343 | ecoaxstk = 0 | edh = 28.7918495842791 | epot = -1213.63085289171 | etot = -935.188067162746
+212700  ekin = 134.135138776121 |  erot = 120.929236580207 | edyn = 255.064375356328 | ebond = 39.3806242921379 | eexcv = 0 | estk = -809.795492649565 | ehbond = -320.707026572477 | exstk = -142.682565535505 | ecoaxstk = 0 | edh = 28.6793177967792 | epot = -1205.12514266863 | etot = -950.060767312302
+212800  ekin = 143.479732125035 |  erot = 133.670586270192 | edyn = 277.150318395227 | ebond = 43.4471741970014 | eexcv = 0 | estk = -810.634431930757 | ehbond = -327.184536485173 | exstk = -144.617967373268 | ecoaxstk = 0 | edh = 28.6216475030595 | epot = -1210.36811408914 | etot = -933.217795693909
+212900  ekin = 154.302819543142 |  erot = 152.136278162406 | edyn = 306.439097705548 | ebond = 35.9451730059436 | eexcv = 0 | estk = -822.643047359448 | ehbond = -322.534899476512 | exstk = -155.662562306452 | ecoaxstk = 0 | edh = 28.2199273302078 | epot = -1236.67540880626 | etot = -930.236311100713
+213000  ekin = 127.021340533975 |  erot = 120.806406163216 | edyn = 247.827746697191 | ebond = 37.7790726906272 | eexcv = 0 | estk = -798.468526882591 | ehbond = -332.81589967375 | exstk = -155.341845575464 | ecoaxstk = 0 | edh = 28.1997800751736 | epot = -1220.647419366 | etot = -972.819672668813
+213100  ekin = 134.701239664546 |  erot = 120.806697925108 | edyn = 255.507937589654 | ebond = 39.7924177302898 | eexcv = 0 | estk = -805.610548094572 | ehbond = -324.625786632715 | exstk = -147.457135597781 | ecoaxstk = 0 | edh = 28.276385565882 | epot = -1209.6246670289 | etot = -954.116729439243
+213200  ekin = 144.177409938193 |  erot = 147.454158109543 | edyn = 291.631568047736 | ebond = 44.358157626873 | eexcv = 0.922048122444305 | estk = -810.922753472346 | ehbond = -339.300851929169 | exstk = -141.426113899842 | ecoaxstk = 0 | edh = 28.7407600397209 | epot = -1217.62875351232 | etot = -925.997185464583
+213300  ekin = 137.446855024124 |  erot = 136.59979269304 | edyn = 274.046647717164 | ebond = 37.4102072626175 | eexcv = 0 | estk = -800.065838251796 | ehbond = -334.419235537635 | exstk = -141.332504586823 | ecoaxstk = 0 | edh = 29.116271468855 | epot = -1209.29109964478 | etot = -935.244451927617
+213400  ekin = 143.507188845592 |  erot = 142.538553183079 | edyn = 286.045742028671 | ebond = 39.1938599865972 | eexcv = 0 | estk = -806.401419510028 | ehbond = -329.319824039592 | exstk = -143.998968481036 | ecoaxstk = 0 | edh = 28.7381736481398 | epot = -1211.78817839592 | etot = -925.742436367247
+213500  ekin = 142.341153223616 |  erot = 130.130645230324 | edyn = 272.471798453941 | ebond = 44.6870045507745 | eexcv = 0 | estk = -826.712759125331 | ehbond = -328.777794226203 | exstk = -143.317870040032 | ecoaxstk = 0 | edh = 28.9277040958214 | epot = -1225.19371474497 | etot = -952.721916291029
+213600  ekin = 131.43266588093 |  erot = 136.729469790951 | edyn = 268.162135671881 | ebond = 36.5873538479376 | eexcv = 0 | estk = -822.710717610277 | ehbond = -322.239417266643 | exstk = -144.448372665908 | ecoaxstk = 0 | edh = 29.0117220781874 | epot = -1223.7994316167 | etot = -955.637295944822
+213700  ekin = 133.753407536466 |  erot = 128.655019433976 | edyn = 262.408426970442 | ebond = 42.8848666775706 | eexcv = 0 | estk = -831.43503070726 | ehbond = -317.1647122753 | exstk = -148.036506414676 | ecoaxstk = 0 | edh = 29.25118090648 | epot = -1224.50020181319 | etot = -962.091774842743
+213800  ekin = 121.344870291808 |  erot = 117.720270090103 | edyn = 239.065140381911 | ebond = 44.3837774932056 | eexcv = 0 | estk = -808.040709796084 | ehbond = -324.637474165631 | exstk = -145.242014564063 | ecoaxstk = 0 | edh = 29.2697736893812 | epot = -1204.26664734319 | etot = -965.201506961281
+213900  ekin = 125.384339884467 |  erot = 135.667907307592 | edyn = 261.052247192059 | ebond = 36.5926568623339 | eexcv = 0 | estk = -811.536071085013 | ehbond = -335.055447644334 | exstk = -138.669924231415 | ecoaxstk = 0 | edh = 29.1937238428949 | epot = -1219.47506225553 | etot = -958.422815063474
+214000  ekin = 139.606888817045 |  erot = 137.927133560828 | edyn = 277.534022377873 | ebond = 40.9239854577466 | eexcv = 0 | estk = -820.225348472816 | ehbond = -324.326277971357 | exstk = -152.400024685539 | ecoaxstk = 0 | edh = 29.0100512829957 | epot = -1227.01761438897 | etot = -949.483592011097
+214100  ekin = 140.555003635573 |  erot = 121.526934857375 | edyn = 262.081938492948 | ebond = 42.9879421598545 | eexcv = 0 | estk = -810.045993896992 | ehbond = -354.138572570921 | exstk = -139.698437856955 | ecoaxstk = 0 | edh = 29.1126640752134 | epot = -1231.7823980898 | etot = -969.700459596853
+214200  ekin = 128.579498519819 |  erot = 142.592360524064 | edyn = 271.171859043883 | ebond = 35.820702623159 | eexcv = 0 | estk = -811.924305731289 | ehbond = -348.080224284977 | exstk = -142.766368010551 | ecoaxstk = 0 | edh = 29.4172079958833 | epot = -1237.53298740777 | etot = -966.361128363891
+214300  ekin = 131.523646291023 |  erot = 130.068596937277 | edyn = 261.5922432283 | ebond = 44.9873395449859 | eexcv = 0 | estk = -809.981920363111 | ehbond = -341.864253261388 | exstk = -143.988548598941 | ecoaxstk = 0 | edh = 29.9045049782849 | epot = -1220.94287770017 | etot = -959.35063447187
+214400  ekin = 131.427529111214 |  erot = 128.840940966727 | edyn = 260.268470077941 | ebond = 44.277483045269 | eexcv = 0 | estk = -817.938903920179 | ehbond = -340.750860276717 | exstk = -142.407521376192 | ecoaxstk = 0 | edh = 29.531337125181 | epot = -1227.28846540264 | etot = -967.019995324697
+214500  ekin = 134.429190641286 |  erot = 125.424865461446 | edyn = 259.854056102732 | ebond = 36.7500093737577 | eexcv = 0 | estk = -826.925172975442 | ehbond = -332.829516946669 | exstk = -144.706020060251 | ecoaxstk = 0 | edh = 29.5383827689185 | epot = -1238.17231783969 | etot = -978.318261736953
+214600  ekin = 123.539382279577 |  erot = 150.505798434198 | edyn = 274.045180713775 | ebond = 38.2014999449056 | eexcv = 0 | estk = -808.630193938859 | ehbond = -351.876501337085 | exstk = -146.621160066995 | ecoaxstk = 0 | edh = 29.6221329345228 | epot = -1239.30422246351 | etot = -965.259041749735
+214700  ekin = 132.441565819993 |  erot = 141.919733325767 | edyn = 274.361299145759 | ebond = 36.3339729379867 | eexcv = 0 | estk = -808.80172933577 | ehbond = -335.61472938604 | exstk = -138.311042718263 | ecoaxstk = 0 | edh = 29.7293300906034 | epot = -1216.66419841148 | etot = -942.302899265723
+214800  ekin = 145.634727415529 |  erot = 135.133535611452 | edyn = 280.768263026981 | ebond = 33.9655343475689 | eexcv = 0 | estk = -836.682292852453 | ehbond = -316.913730309803 | exstk = -141.070914768075 | ecoaxstk = 0 | edh = 30.1037641500428 | epot = -1230.59763943272 | etot = -949.829376405737
+214900  ekin = 131.125912331557 |  erot = 129.348983840383 | edyn = 260.47489617194 | ebond = 37.7657534645405 | eexcv = 0 | estk = -821.334049190525 | ehbond = -323.728740215045 | exstk = -147.405938825206 | ecoaxstk = 0 | edh = 29.9033145776182 | epot = -1224.79966018862 | etot = -964.324764016677
+215000  ekin = 145.772917017099 |  erot = 133.395213700632 | edyn = 279.168130717731 | ebond = 47.0084447546671 | eexcv = 0 | estk = -842.740461273634 | ehbond = -336.966222448618 | exstk = -139.78628535282 | ecoaxstk = 0 | edh = 29.973218804117 | epot = -1242.51130551629 | etot = -963.343174798557
+215100  ekin = 141.77294230364 |  erot = 120.699047285389 | edyn = 262.471989589028 | ebond = 34.6036291409054 | eexcv = 0 | estk = -837.820046993035 | ehbond = -331.354049143269 | exstk = -147.868439090622 | ecoaxstk = 0 | edh = 29.7262159885453 | epot = -1252.71269009748 | etot = -990.240700508447
+215200  ekin = 131.999105542552 |  erot = 131.397378333064 | edyn = 263.396483875616 | ebond = 37.2456107152413 | eexcv = 0 | estk = -833.869520928325 | ehbond = -353.429676650016 | exstk = -136.741001077597 | ecoaxstk = 0 | edh = 29.3703588634188 | epot = -1257.42422907728 | etot = -994.027745201661
+215300  ekin = 119.263463219954 |  erot = 128.677738130981 | edyn = 247.941201350935 | ebond = 32.184559219227 | eexcv = 0 | estk = -837.683968951522 | ehbond = -331.856270721042 | exstk = -131.915184347053 | ecoaxstk = 0 | edh = 29.4548395985198 | epot = -1239.81602520187 | etot = -991.874823850936
+215400  ekin = 121.970851040667 |  erot = 130.541572388926 | edyn = 252.512423429593 | ebond = 36.6567043477418 | eexcv = 0 | estk = -829.770174006729 | ehbond = -338.38277177826 | exstk = -150.695902177286 | ecoaxstk = 0 | edh = 28.8794366537699 | epot = -1253.31270696076 | etot = -1000.80028353117
+215500  ekin = 134.55633497909 |  erot = 136.284083846743 | edyn = 270.840418825833 | ebond = 42.2882054768814 | eexcv = 0 | estk = -824.817443500999 | ehbond = -348.350866598243 | exstk = -143.166394173702 | ecoaxstk = 0 | edh = 29.1576440722783 | epot = -1244.88885472378 | etot = -974.048435897952
+215600  ekin = 139.38513764561 |  erot = 150.140988833618 | edyn = 289.526126479228 | ebond = 48.7088090986629 | eexcv = 0 | estk = -798.673951649188 | ehbond = -332.651477432601 | exstk = -144.87367215336 | ecoaxstk = 0 | edh = 29.0786472530844 | epot = -1198.4116448834 | etot = -908.885518404174
+215700  ekin = 143.853061826868 |  erot = 142.133574485092 | edyn = 285.98663631196 | ebond = 41.0133451232153 | eexcv = 0 | estk = -830.112932769236 | ehbond = -335.603398185035 | exstk = -146.976695498395 | ecoaxstk = 0 | edh = 29.3707190091354 | epot = -1242.30896232032 | etot = -956.322326008355
+215800  ekin = 135.265140259659 |  erot = 137.227583140612 | edyn = 272.492723400271 | ebond = 42.2657091824576 | eexcv = 0 | estk = -833.156770074615 | ehbond = -311.1982899534 | exstk = -144.352545640605 | ecoaxstk = 0 | edh = 29.7921475654946 | epot = -1216.64974892067 | etot = -944.157025520397
+215900  ekin = 126.186359230379 |  erot = 133.42666646194 | edyn = 259.613025692319 | ebond = 41.4951170718633 | eexcv = 0 | estk = -822.793574168143 | ehbond = -309.764288461792 | exstk = -143.5388798183 | ecoaxstk = 0 | edh = 29.6644055655107 | epot = -1204.93721981086 | etot = -945.324194118543
+216000  ekin = 138.917880876204 |  erot = 118.932808485518 | edyn = 257.850689361721 | ebond = 41.1782574639087 | eexcv = 0 | estk = -823.26760880383 | ehbond = -335.912763904885 | exstk = -141.254221523913 | ecoaxstk = 0 | edh = 29.2895091644597 | epot = -1229.96682760426 | etot = -972.116138242539
+216100  ekin = 124.680404522572 |  erot = 134.345694088378 | edyn = 259.02609861095 | ebond = 31.2895152276555 | eexcv = 0 | estk = -833.470168079197 | ehbond = -313.565962289269 | exstk = -145.924889807497 | ecoaxstk = 0 | edh = 29.2384458780305 | epot = -1232.43305907028 | etot = -973.406960459327
+216200  ekin = 131.640625903047 |  erot = 104.141871120014 | edyn = 235.78249702306 | ebond = 45.1138013457208 | eexcv = 0.0617314289937084 | estk = -812.859769258251 | ehbond = -342.540745803627 | exstk = -135.577189738418 | ecoaxstk = 0 | edh = 29.4617602633307 | epot = -1216.34041176225 | etot = -980.557914739191
+216300  ekin = 144.418035108788 |  erot = 129.755488355622 | edyn = 274.17352346441 | ebond = 35.3770360512725 | eexcv = 0 | estk = -833.989289882248 | ehbond = -342.234551179755 | exstk = -141.76523340433 | ecoaxstk = 0 | edh = 29.5838322944329 | epot = -1253.02820612063 | etot = -978.854682656217
+216400  ekin = 129.266852583425 |  erot = 125.293726442287 | edyn = 254.560579025713 | ebond = 36.5358440351254 | eexcv = 0 | estk = -832.591660980996 | ehbond = -342.466789033576 | exstk = -136.461735277367 | ecoaxstk = 0 | edh = 29.6364106077328 | epot = -1245.34793064908 | etot = -990.787351623368
+216500  ekin = 122.051015552619 |  erot = 118.820194992367 | edyn = 240.871210544986 | ebond = 40.2214091717781 | eexcv = 0 | estk = -816.979664149421 | ehbond = -342.990481920171 | exstk = -162.658548567689 | ecoaxstk = 0 | edh = 28.7090813138838 | epot = -1253.69820415162 | etot = -1012.82699360663
+216600  ekin = 128.296446682815 |  erot = 121.71274703097 | edyn = 250.009193713785 | ebond = 31.0136176128813 | eexcv = 0 | estk = -827.294488282215 | ehbond = -344.037308262859 | exstk = -139.517032611014 | ecoaxstk = 0 | edh = 28.8669733120209 | epot = -1250.96823823119 | etot = -1000.9590445174
+216700  ekin = 137.464068200629 |  erot = 119.054809692322 | edyn = 256.518877892952 | ebond = 39.4290934310799 | eexcv = 0 | estk = -828.609109900058 | ehbond = -332.369001489724 | exstk = -140.716647686511 | ecoaxstk = 0 | edh = 28.899369973969 | epot = -1233.36629567124 | etot = -976.847417778293
+216800  ekin = 149.548364863097 |  erot = 132.142834654216 | edyn = 281.691199517314 | ebond = 37.5246123122787 | eexcv = 0 | estk = -815.928329399754 | ehbond = -334.296782773588 | exstk = -152.024455356937 | ecoaxstk = 0 | edh = 28.9008170934462 | epot = -1235.82413812455 | etot = -954.132938607241
+216900  ekin = 132.641917632317 |  erot = 133.542900439429 | edyn = 266.184818071746 | ebond = 36.715935724966 | eexcv = 0 | estk = -801.977780225629 | ehbond = -344.638072297618 | exstk = -154.382747871835 | ecoaxstk = 0 | edh = 28.5672379804136 | epot = -1235.7154266897 | etot = -969.530608617956
+217000  ekin = 129.140798932922 |  erot = 124.794338210016 | edyn = 253.935137142938 | ebond = 42.6240492630476 | eexcv = 0 | estk = -829.256008430935 | ehbond = -336.909550648342 | exstk = -142.575991171774 | ecoaxstk = 0 | edh = 28.9457440538155 | epot = -1237.17175693419 | etot = -983.236619791251
+217100  ekin = 122.626676881133 |  erot = 136.692786831357 | edyn = 259.319463712489 | ebond = 38.1185677365182 | eexcv = 0 | estk = -816.224902387339 | ehbond = -321.608930785238 | exstk = -155.802983267266 | ecoaxstk = 0 | edh = 28.4077427925903 | epot = -1227.11050591073 | etot = -967.791042198245
+217200  ekin = 140.639416188216 |  erot = 128.139455566469 | edyn = 268.778871754685 | ebond = 47.3543935763663 | eexcv = 0 | estk = -826.375437317691 | ehbond = -346.683157771616 | exstk = -145.656709457798 | ecoaxstk = 0 | edh = 28.6574536631628 | epot = -1242.70345730758 | etot = -973.924585552891
+217300  ekin = 125.645762508918 |  erot = 132.903119946842 | edyn = 258.54888245576 | ebond = 36.5180072028819 | eexcv = 0 | estk = -826.962835141812 | ehbond = -332.128987576963 | exstk = -143.767950893889 | ecoaxstk = 0 | edh = 28.448681900873 | epot = -1237.89308450891 | etot = -979.34420205315
+217400  ekin = 148.201878610082 |  erot = 148.275027142582 | edyn = 296.476905752664 | ebond = 44.2319258912706 | eexcv = 0 | estk = -844.364114299194 | ehbond = -341.063587025193 | exstk = -149.275370198019 | ecoaxstk = 0 | edh = 28.2796613691879 | epot = -1262.19148426195 | etot = -965.714578509283
+217500  ekin = 128.714431170195 |  erot = 125.09179724861 | edyn = 253.806228418806 | ebond = 44.8159223146474 | eexcv = 0 | estk = -826.120132353203 | ehbond = -320.157934802649 | exstk = -144.216096367023 | ecoaxstk = 0 | edh = 28.4200135597762 | epot = -1217.25822764845 | etot = -963.451999229646
+217600  ekin = 130.310110680476 |  erot = 116.335670517256 | edyn = 246.645781197731 | ebond = 40.8220794077829 | eexcv = 0 | estk = -808.665182344925 | ehbond = -348.321922026827 | exstk = -141.536716427716 | ecoaxstk = 0 | edh = 28.1482876911073 | epot = -1229.55345370058 | etot = -982.907672502846
+217700  ekin = 122.71172401568 |  erot = 133.85317440346 | edyn = 256.56489841914 | ebond = 45.4212051681749 | eexcv = 0 | estk = -821.832371343021 | ehbond = -324.093143718282 | exstk = -146.793051569361 | ecoaxstk = 0 | edh = 28.5115645307705 | epot = -1218.78579693172 | etot = -962.22089851258
+217800  ekin = 119.149124960699 |  erot = 129.898661990613 | edyn = 249.047786951312 | ebond = 50.1116477837797 | eexcv = 0 | estk = -820.180364551525 | ehbond = -334.593025896431 | exstk = -146.968995646654 | ecoaxstk = 0 | edh = 28.1531743959544 | epot = -1223.47756391488 | etot = -974.429776963564
+217900  ekin = 121.27119535173 |  erot = 143.034187504016 | edyn = 264.305382855746 | ebond = 34.0124116909598 | eexcv = 0 | estk = -832.089118985294 | ehbond = -326.598254007243 | exstk = -148.627610365249 | ecoaxstk = 0 | edh = 28.5870204054392 | epot = -1244.71555126139 | etot = -980.410168405641
+218000  ekin = 118.646792445403 |  erot = 115.929739450911 | edyn = 234.576531896314 | ebond = 34.3884288002428 | eexcv = 0 | estk = -798.316192808554 | ehbond = -329.96248279158 | exstk = -138.680727504131 | ecoaxstk = 0 | edh = 28.9181077187909 | epot = -1203.65286658523 | etot = -969.076334688917
+218100  ekin = 126.026726266682 |  erot = 138.811277081183 | edyn = 264.838003347866 | ebond = 38.5529973498708 | eexcv = 0 | estk = -826.225447449068 | ehbond = -321.995626076648 | exstk = -143.667331803399 | ecoaxstk = 0 | edh = 28.8602487504991 | epot = -1224.47515922875 | etot = -959.63715588088
+218200  ekin = 132.998711626627 |  erot = 127.994343094511 | edyn = 260.993054721139 | ebond = 40.467807240514 | eexcv = 0 | estk = -826.732213526612 | ehbond = -344.94828118562 | exstk = -146.651224514304 | ecoaxstk = 0 | edh = 29.1366691612023 | epot = -1248.72724282482 | etot = -987.734188103681
+218300  ekin = 134.844230026801 |  erot = 121.088366298102 | edyn = 255.932596324903 | ebond = 40.0753323087213 | eexcv = 0 | estk = -842.374678905434 | ehbond = -326.625103733996 | exstk = -147.839733823922 | ecoaxstk = 0 | edh = 29.1937492789518 | epot = -1247.57043487568 | etot = -991.637838550776
+218400  ekin = 127.493075493455 |  erot = 123.372698331766 | edyn = 250.865773825221 | ebond = 46.9673930814267 | eexcv = 0 | estk = -839.448767488193 | ehbond = -335.938073618532 | exstk = -147.966683782437 | ecoaxstk = 0 | edh = 29.6979396087816 | epot = -1246.68819219895 | etot = -995.822418373732
+218500  ekin = 121.655195805928 |  erot = 146.398909148485 | edyn = 268.054104954413 | ebond = 42.0089177043975 | eexcv = 0 | estk = -833.601484251971 | ehbond = -352.334079560782 | exstk = -138.539312055782 | ecoaxstk = 0 | edh = 29.7140533334216 | epot = -1252.75190483072 | etot = -984.697799876304
+218600  ekin = 106.676927517014 |  erot = 127.677203661344 | edyn = 234.354131178359 | ebond = 36.6114205581221 | eexcv = 0 | estk = -824.684429963569 | ehbond = -348.761020712987 | exstk = -144.461824196257 | ecoaxstk = 0 | edh = 29.3170891753877 | epot = -1251.9787651393 | etot = -1017.62463396094
+218700  ekin = 108.221615911335 |  erot = 139.18825415732 | edyn = 247.409870068655 | ebond = 43.0203355157218 | eexcv = 0 | estk = -800.766076726482 | ehbond = -346.727832644863 | exstk = -139.229241137426 | ecoaxstk = 0 | edh = 29.5309018262723 | epot = -1214.17191316678 | etot = -966.762043098122
+218800  ekin = 124.627178128376 |  erot = 130.580318498969 | edyn = 255.207496627345 | ebond = 51.6031164039838 | eexcv = 0 | estk = -808.773299512195 | ehbond = -337.627821432668 | exstk = -144.544911077623 | ecoaxstk = 0 | edh = 29.221813828878 | epot = -1210.12110178962 | etot = -954.913605162279
+218900  ekin = 131.158536112829 |  erot = 144.731884280011 | edyn = 275.89042039284 | ebond = 41.9097132485329 | eexcv = 0 | estk = -818.33224195872 | ehbond = -331.774704925979 | exstk = -147.528020518819 | ecoaxstk = 0 | edh = 29.0774897011695 | epot = -1226.64776445381 | etot = -950.757344060975
+219000  ekin = 144.064749828283 |  erot = 128.962438060469 | edyn = 273.027187888753 | ebond = 41.5997438452207 | eexcv = 0 | estk = -799.790220388539 | ehbond = -340.846621812991 | exstk = -141.673102773392 | ecoaxstk = 0 | edh = 29.0261185152601 | epot = -1211.68408261444 | etot = -938.656894725689
+219100  ekin = 140.857307841736 |  erot = 117.074758381952 | edyn = 257.932066223688 | ebond = 40.9510778612103 | eexcv = 0 | estk = -819.066960230768 | ehbond = -323.1173332799 | exstk = -141.85245208769 | ecoaxstk = 0 | edh = 29.7900015600401 | epot = -1213.29566617711 | etot = -955.36359995342
+219200  ekin = 134.697803995002 |  erot = 136.788002762446 | edyn = 271.485806757448 | ebond = 36.2401627395563 | eexcv = 0 | estk = -804.055021316716 | ehbond = -323.547329472941 | exstk = -143.376558336588 | ecoaxstk = 0 | edh = 29.6257590565503 | epot = -1205.11298733014 | etot = -933.62718057269
+219300  ekin = 134.165649164129 |  erot = 121.355579168366 | edyn = 255.521228332495 | ebond = 49.2173641839139 | eexcv = 0 | estk = -806.149464667932 | ehbond = -337.509143999017 | exstk = -148.699217084551 | ecoaxstk = 0 | edh = 29.2929214471214 | epot = -1213.84754012046 | etot = -958.32631178797
+219400  ekin = 154.253323321325 |  erot = 127.120272266235 | edyn = 281.37359558756 | ebond = 46.3423324782109 | eexcv = 0 | estk = -840.213321012844 | ehbond = -333.323764844658 | exstk = -150.860555179345 | ecoaxstk = 0 | edh = 29.1394132756828 | epot = -1248.91589528295 | etot = -967.542299695393
+219500  ekin = 136.555389265032 |  erot = 131.579112074125 | edyn = 268.134501339157 | ebond = 38.830744608195 | eexcv = 0 | estk = -821.326225431203 | ehbond = -321.799714955425 | exstk = -145.240700910705 | ecoaxstk = 0 | edh = 29.4477987416183 | epot = -1220.08809794752 | etot = -951.953596608363
+219600  ekin = 144.444918113611 |  erot = 142.587520077294 | edyn = 287.032438190904 | ebond = 47.8262051195884 | eexcv = 0 | estk = -834.001681898897 | ehbond = -342.636571542459 | exstk = -147.82029178608 | ecoaxstk = 0 | edh = 29.1519471369604 | epot = -1247.48039297089 | etot = -960.447954779983
+219700  ekin = 141.438168891593 |  erot = 147.035874970774 | edyn = 288.474043862366 | ebond = 37.6166213226519 | eexcv = 0 | estk = -828.203344971756 | ehbond = -339.807345030431 | exstk = -148.388607490186 | ecoaxstk = 0 | edh = 29.0261737243401 | epot = -1249.75650244538 | etot = -961.282458583014
+219800  ekin = 118.862514099903 |  erot = 119.009938736447 | edyn = 237.87245283635 | ebond = 43.9473599021226 | eexcv = 0 | estk = -792.070291868499 | ehbond = -345.543264077689 | exstk = -148.774449265733 | ecoaxstk = 0 | edh = 28.9985927803966 | epot = -1213.4420525294 | etot = -975.569599693052
+219900  ekin = 135.489422247386 |  erot = 145.119083796502 | edyn = 280.608506043888 | ebond = 34.2708678498646 | eexcv = 0 | estk = -815.73577618839 | ehbond = -352.177264098811 | exstk = -145.017009702959 | ecoaxstk = 0 | edh = 29.071583764669 | epot = -1249.58759837563 | etot = -968.979092331738
+220000  ekin = 135.219928267787 |  erot = 144.395842173897 | edyn = 279.615770441684 | ebond = 39.1628389102956 | eexcv = 0 | estk = -805.674173877523 | ehbond = -331.628553508159 | exstk = -148.428699637809 | ecoaxstk = 0 | edh = 28.9924052187653 | epot = -1217.57618289443 | etot = -937.960412452746
+220100  ekin = 136.64273837324 |  erot = 137.285652876167 | edyn = 273.928391249407 | ebond = 37.0161214474139 | eexcv = 0 | estk = -801.974849556932 | ehbond = -334.279954034863 | exstk = -146.927006173705 | ecoaxstk = 0 | edh = 28.6474717408816 | epot = -1217.5182165772 | etot = -943.589825327797
+220200  ekin = 134.307121480566 |  erot = 130.490902162425 | edyn = 264.79802364299 | ebond = 35.9166827967742 | eexcv = 0 | estk = -809.196831240231 | ehbond = -322.026253960731 | exstk = -153.082781892044 | ecoaxstk = 0 | edh = 28.2777369684654 | epot = -1220.11144732777 | etot = -955.313423684776
+220300  ekin = 127.4585950206 |  erot = 141.332812409765 | edyn = 268.791407430365 | ebond = 39.3839577837789 | eexcv = 0 | estk = -803.190192379464 | ehbond = -342.980393506854 | exstk = -155.819078331546 | ecoaxstk = 0 | edh = 28.8499639299273 | epot = -1233.75574250416 | etot = -964.964335073792
+220400  ekin = 137.767249479481 |  erot = 133.865576830923 | edyn = 271.632826310404 | ebond = 40.3767618844979 | eexcv = 0 | estk = -825.045125205966 | ehbond = -351.341341390375 | exstk = -140.835978118343 | ecoaxstk = 0 | edh = 28.9677968713704 | epot = -1247.87788595882 | etot = -976.245059648412
+220500  ekin = 124.764874766656 |  erot = 150.842571473464 | edyn = 275.60744624012 | ebond = 34.8188307234424 | eexcv = 0 | estk = -828.375823890586 | ehbond = -338.443221893631 | exstk = -142.14739643905 | ecoaxstk = 0 | edh = 28.4210331926103 | epot = -1245.72657830721 | etot = -970.119132067094
+220600  ekin = 122.615922831998 |  erot = 128.990568445056 | edyn = 251.606491277054 | ebond = 44.976131065976 | eexcv = 0 | estk = -832.446423153544 | ehbond = -328.385413242234 | exstk = -140.36530395197 | ecoaxstk = 0 | edh = 28.3854761248111 | epot = -1227.83553315696 | etot = -976.229041879907
+220700  ekin = 134.897503071511 |  erot = 130.408977317188 | edyn = 265.306480388699 | ebond = 43.3434007816748 | eexcv = 0 | estk = -824.222381814252 | ehbond = -323.180468770543 | exstk = -144.370388561695 | ecoaxstk = 0 | edh = 28.4931419727819 | epot = -1219.93669639203 | etot = -954.630216003334
+220800  ekin = 124.836734977735 |  erot = 130.26563810039 | edyn = 255.102373078125 | ebond = 44.9709777374059 | eexcv = 0 | estk = -820.619330471394 | ehbond = -335.707514284425 | exstk = -148.761818216889 | ecoaxstk = 0 | edh = 28.9615250878143 | epot = -1231.15616014749 | etot = -976.053787069362
+220900  ekin = 141.437559198912 |  erot = 127.242494203971 | edyn = 268.680053402883 | ebond = 36.4447052383962 | eexcv = 0 | estk = -809.202230194707 | ehbond = -341.128716811031 | exstk = -144.511583629614 | ecoaxstk = 0 | edh = 28.5434068731594 | epot = -1229.8544185238 | etot = -961.174365120914
+221000  ekin = 131.399287965018 |  erot = 140.054214780823 | edyn = 271.453502745842 | ebond = 43.7914764637529 | eexcv = 0 | estk = -805.345253627801 | ehbond = -323.0622821575 | exstk = -149.131242469453 | ecoaxstk = 0 | edh = 28.2407051106191 | epot = -1205.50659668038 | etot = -934.053093934541
+221100  ekin = 136.427214149552 |  erot = 124.571323535371 | edyn = 260.998537684923 | ebond = 39.7165500390017 | eexcv = 0 | estk = -810.114878021008 | ehbond = -332.825976512861 | exstk = -147.764814131344 | ecoaxstk = 0 | edh = 28.1175572433475 | epot = -1222.87156138286 | etot = -961.873023697941
+221200  ekin = 159.906291550425 |  erot = 139.52396322927 | edyn = 299.430254779695 | ebond = 35.8767101399996 | eexcv = 0 | estk = -834.197768418815 | ehbond = -330.138030566748 | exstk = -154.097051131172 | ecoaxstk = 0 | edh = 28.5005482122415 | epot = -1254.05559176449 | etot = -954.625336984799
+221300  ekin = 125.630534571681 |  erot = 143.146337312954 | edyn = 268.776871884635 | ebond = 33.9143887714979 | eexcv = 0 | estk = -814.625966871102 | ehbond = -330.891384080402 | exstk = -147.289485169457 | ecoaxstk = 0 | edh = 28.5823717735271 | epot = -1230.31007557594 | etot = -961.5332036913
+221400  ekin = 135.721406631985 |  erot = 133.517425701742 | edyn = 269.238832333727 | ebond = 30.4338005477735 | eexcv = 0 | estk = -811.01318661896 | ehbond = -349.938184232809 | exstk = -153.972622804224 | ecoaxstk = 0 | edh = 28.3852506229814 | epot = -1256.10494248524 | etot = -986.866110151511
+221500  ekin = 133.368614975043 |  erot = 131.03382843723 | edyn = 264.402443412273 | ebond = 36.3561561686646 | eexcv = 0 | estk = -826.270534918447 | ehbond = -334.201489655316 | exstk = -153.228773622823 | ecoaxstk = 0 | edh = 28.6993128288591 | epot = -1248.64532919906 | etot = -984.24288578679
+221600  ekin = 122.335168110486 |  erot = 122.101703590695 | edyn = 244.436871701181 | ebond = 49.2070089045315 | eexcv = 0 | estk = -828.539448978184 | ehbond = -338.1875967433 | exstk = -138.030299277591 | ecoaxstk = 0 | edh = 28.8029861796122 | epot = -1226.74734991493 | etot = -982.31047821375
+221700  ekin = 130.314242288036 |  erot = 141.010653672809 | edyn = 271.324895960846 | ebond = 49.0365235386492 | eexcv = 0 | estk = -807.951678269261 | ehbond = -332.273783717179 | exstk = -153.06796488906 | ecoaxstk = 0 | edh = 28.2805004388695 | epot = -1215.97640289798 | etot = -944.651506937135
+221800  ekin = 146.792866582451 |  erot = 153.588383462575 | edyn = 300.381250045026 | ebond = 43.9698445118686 | eexcv = 0 | estk = -819.624845866746 | ehbond = -340.975278913749 | exstk = -149.763380431621 | ecoaxstk = 0 | edh = 28.3426085879897 | epot = -1238.05105211226 | etot = -937.669802067232
+221900  ekin = 117.864284880575 |  erot = 129.440641601195 | edyn = 247.30492648177 | ebond = 42.7222574506218 | eexcv = 0 | estk = -823.422650894864 | ehbond = -316.696010070878 | exstk = -153.634718619427 | ecoaxstk = 0 | edh = 28.319174088948 | epot = -1222.7119480456 | etot = -975.407021563828
+222000  ekin = 134.687315301554 |  erot = 146.3976708939 | edyn = 281.084986195454 | ebond = 34.3829312791513 | eexcv = 0 | estk = -828.907954595675 | ehbond = -332.149097377268 | exstk = -149.277769823808 | ecoaxstk = 0 | edh = 28.2295416778799 | epot = -1247.72234883972 | etot = -966.637362644265
+222100  ekin = 122.544554047043 |  erot = 136.133098484995 | edyn = 258.677652532038 | ebond = 49.4020495684743 | eexcv = 0 | estk = -828.094827380661 | ehbond = -343.236864372674 | exstk = -146.893470531504 | ecoaxstk = 0 | edh = 28.3503931374814 | epot = -1240.47271957888 | etot = -981.795067046846
+222200  ekin = 131.337305459477 |  erot = 131.058557689691 | edyn = 262.395863149168 | ebond = 32.9492152714524 | eexcv = 0 | estk = -818.495704952071 | ehbond = -333.887889216162 | exstk = -148.592945150228 | ecoaxstk = 0 | edh = 28.2422150919793 | epot = -1239.78510895503 | etot = -977.389245805862
+222300  ekin = 141.883220046177 |  erot = 133.11330303136 | edyn = 274.996523077538 | ebond = 45.4156434860164 | eexcv = 0 | estk = -811.729679836464 | ehbond = -340.728851597681 | exstk = -148.767686602094 | ecoaxstk = 0 | edh = 28.5138342897169 | epot = -1227.29674026051 | etot = -952.300217182968
+222400  ekin = 142.623892239743 |  erot = 132.968761733696 | edyn = 275.59265397344 | ebond = 43.7663718261865 | eexcv = 0 | estk = -830.482723097186 | ehbond = -340.44625875348 | exstk = -138.004069227067 | ecoaxstk = 0 | edh = 28.4494981671999 | epot = -1236.71718108435 | etot = -961.124527110907
+222500  ekin = 127.07791431531 |  erot = 141.499333151814 | edyn = 268.577247467123 | ebond = 48.6497678588158 | eexcv = 0 | estk = -819.578106972126 | ehbond = -334.072322666494 | exstk = -148.624054369116 | ecoaxstk = 0 | edh = 28.5097731264277 | epot = -1225.11494302249 | etot = -956.537695555369
+222600  ekin = 129.909938469135 |  erot = 134.29011104691 | edyn = 264.200049516045 | ebond = 33.4854942649422 | eexcv = 0 | estk = -812.137222212111 | ehbond = -335.181347065955 | exstk = -146.863058499181 | ecoaxstk = 0 | edh = 28.3105908105894 | epot = -1232.38554270171 | etot = -968.18549318567
+222700  ekin = 135.588141071387 |  erot = 125.283603954218 | edyn = 260.871745025605 | ebond = 45.9884744680004 | eexcv = 0 | estk = -834.804811094262 | ehbond = -323.713795108419 | exstk = -140.042564716564 | ecoaxstk = 0 | edh = 29.0016887270967 | epot = -1223.57100772415 | etot = -962.699262698543
+222800  ekin = 133.415227570708 |  erot = 131.887464366846 | edyn = 265.302691937554 | ebond = 46.477082047186 | eexcv = 0 | estk = -835.192001852892 | ehbond = -336.179423673773 | exstk = -146.730012477342 | ecoaxstk = 0 | edh = 28.8828492238439 | epot = -1242.74150673298 | etot = -977.438814795422
+222900  ekin = 134.025807534738 |  erot = 122.729361893137 | edyn = 256.755169427876 | ebond = 43.622852531758 | eexcv = 0 | estk = -832.92548797653 | ehbond = -338.333185132076 | exstk = -139.178367522534 | ecoaxstk = 0 | edh = 28.9170089153423 | epot = -1237.89717918404 | etot = -981.142009756164
+223000  ekin = 135.175917281116 |  erot = 124.298749628782 | edyn = 259.474666909898 | ebond = 43.3539217403551 | eexcv = 0 | estk = -830.267421904681 | ehbond = -338.982191492295 | exstk = -138.535557107823 | ecoaxstk = 0 | edh = 28.7151153438809 | epot = -1235.71613342056 | etot = -976.241466510665
+223100  ekin = 129.175561915602 |  erot = 124.237334942746 | edyn = 253.412896858349 | ebond = 52.0141674132425 | eexcv = 0 | estk = -827.227901847722 | ehbond = -343.583058190075 | exstk = -134.071265466797 | ecoaxstk = 0 | edh = 29.1608256779196 | epot = -1223.70723241343 | etot = -970.294335555083
+223200  ekin = 125.9700682041 |  erot = 145.328769598953 | edyn = 271.298837803054 | ebond = 44.9001336411731 | eexcv = 0 | estk = -831.597291449413 | ehbond = -323.520005847784 | exstk = -141.856331038281 | ecoaxstk = 0 | edh = 29.5206099893753 | epot = -1222.55288470493 | etot = -951.254046901876
+223300  ekin = 140.05345726379 |  erot = 123.992774023359 | edyn = 264.04623128715 | ebond = 37.9655654476399 | eexcv = 0 | estk = -839.618369765903 | ehbond = -328.071161378028 | exstk = -149.429416993398 | ecoaxstk = 0 | edh = 29.4476547481288 | epot = -1249.70572794156 | etot = -985.65949665441
+223400  ekin = 125.170946964508 |  erot = 130.88214102783 | edyn = 256.053087992339 | ebond = 51.6743749934932 | eexcv = 0 | estk = -829.274792042523 | ehbond = -338.919166128192 | exstk = -144.678410818118 | ecoaxstk = 0 | edh = 29.1938715950187 | epot = -1232.00412240032 | etot = -975.951034407983
+223500  ekin = 124.913527886746 |  erot = 123.606218749505 | edyn = 248.51974663625 | ebond = 44.083783095385 | eexcv = 0 | estk = -830.875736993897 | ehbond = -323.785245506171 | exstk = -145.706124063224 | ecoaxstk = 0 | edh = 29.1759075705288 | epot = -1227.10741589738 | etot = -978.587669261127
+223600  ekin = 136.788360582184 |  erot = 143.178224833712 | edyn = 279.966585415895 | ebond = 45.9714948986504 | eexcv = 0 | estk = -832.565028436156 | ehbond = -356.970582437678 | exstk = -142.959969480069 | ecoaxstk = 0 | edh = 28.8724002584059 | epot = -1257.65168519685 | etot = -977.685099780951
+223700  ekin = 116.629527532357 |  erot = 137.291492099493 | edyn = 253.92101963185 | ebond = 39.3745995468765 | eexcv = 0 | estk = -821.75362410643 | ehbond = -330.32005002257 | exstk = -146.966093969894 | ecoaxstk = 0 | edh = 28.9473613420561 | epot = -1230.71780720996 | etot = -976.796787578112
+223800  ekin = 122.718838069131 |  erot = 130.906498535935 | edyn = 253.625336605067 | ebond = 29.8073093866563 | eexcv = 0 | estk = -820.512679274645 | ehbond = -336.365351252776 | exstk = -142.964783520016 | ecoaxstk = 0 | edh = 29.0369651381395 | epot = -1240.99853952264 | etot = -987.373202917574
+223900  ekin = 124.28025784404 |  erot = 125.76234306513 | edyn = 250.042600909169 | ebond = 40.8621598372684 | eexcv = 0 | estk = -837.413468738469 | ehbond = -315.800792382598 | exstk = -154.344420196921 | ecoaxstk = 0 | edh = 29.1767628161874 | epot = -1237.51975866453 | etot = -987.477157755363
+224000  ekin = 115.122190015535 |  erot = 124.351059000073 | edyn = 239.473249015609 | ebond = 41.6345567033066 | eexcv = 0 | estk = -825.230374329379 | ehbond = -346.313576802412 | exstk = -161.82080703682 | ecoaxstk = 0 | edh = 28.846752355012 | epot = -1262.88344911029 | etot = -1023.41020009468
+224100  ekin = 119.602650847634 |  erot = 133.126635751191 | edyn = 252.729286598825 | ebond = 43.630896664874 | eexcv = 0 | estk = -838.685484885981 | ehbond = -332.656249038088 | exstk = -140.662431736962 | ecoaxstk = 0 | edh = 29.0695356712966 | epot = -1239.30373332486 | etot = -986.574446726035
+224200  ekin = 139.727316381331 |  erot = 123.492294450795 | edyn = 263.219610832126 | ebond = 44.3989942890527 | eexcv = 0 | estk = -820.870481574509 | ehbond = -350.565971677352 | exstk = -141.058986908844 | ecoaxstk = 0 | edh = 28.550678179257 | epot = -1239.5457676924 | etot = -976.32615686027
+224300  ekin = 124.89653981539 |  erot = 133.742084387669 | edyn = 258.638624203059 | ebond = 41.0929475274053 | eexcv = 0 | estk = -822.480605958262 | ehbond = -321.181600608016 | exstk = -151.634037753471 | ecoaxstk = 0 | edh = 28.4741775480795 | epot = -1225.72911924426 | etot = -967.090495041205
+224400  ekin = 147.446513865046 |  erot = 137.26104631515 | edyn = 284.707560180196 | ebond = 39.4879679317763 | eexcv = 0 | estk = -838.693858522606 | ehbond = -337.108316704523 | exstk = -144.853258335319 | ecoaxstk = 0 | edh = 28.4724809466143 | epot = -1252.69498468406 | etot = -967.987424503861
+224500  ekin = 120.171006238128 |  erot = 144.409956070105 | edyn = 264.580962308233 | ebond = 42.5743377976975 | eexcv = 0 | estk = -836.463763389016 | ehbond = -324.785007701105 | exstk = -144.025928876565 | ecoaxstk = 0 | edh = 28.6069537990179 | epot = -1234.09340836997 | etot = -969.512446061738
+224600  ekin = 133.508946242157 |  erot = 141.20870394125 | edyn = 274.717650183407 | ebond = 37.5535431557667 | eexcv = 0 | estk = -822.062514015819 | ehbond = -315.59139667168 | exstk = -148.824312175157 | ecoaxstk = 0 | edh = 28.608325810098 | epot = -1220.31635389679 | etot = -945.598703713384
+224700  ekin = 138.652431729072 |  erot = 128.488110887511 | edyn = 267.140542616583 | ebond = 39.9250048660439 | eexcv = 0 | estk = -804.74629536312 | ehbond = -318.622969441241 | exstk = -153.196821303424 | ecoaxstk = 0 | edh = 28.5651789993555 | epot = -1208.07590224239 | etot = -940.935359625803
+224800  ekin = 141.830513186296 |  erot = 137.468007239744 | edyn = 279.298520426039 | ebond = 50.8111330988066 | eexcv = 0 | estk = -819.930813908315 | ehbond = -325.987607284848 | exstk = -146.671453239205 | ecoaxstk = 0 | edh = 28.2620989118129 | epot = -1213.51664242175 | etot = -934.218121995709
+224900  ekin = 139.185988252346 |  erot = 140.901910585818 | edyn = 280.087898838164 | ebond = 40.3598280808057 | eexcv = 0 | estk = -821.541769663152 | ehbond = -337.141804177553 | exstk = -145.893543367039 | ecoaxstk = 0 | edh = 28.0526660212648 | epot = -1236.16462310567 | etot = -956.076724267509
+225000  ekin = 136.261828367587 |  erot = 128.011968276973 | edyn = 264.27379664456 | ebond = 37.5533689118576 | eexcv = 0 | estk = -818.300277054553 | ehbond = -345.191233982068 | exstk = -142.199451865519 | ecoaxstk = 0 | edh = 27.9242335948054 | epot = -1240.21336039548 | etot = -975.939563750917
+225100  ekin = 141.408811191136 |  erot = 135.339128765544 | edyn = 276.747939956679 | ebond = 39.6802260568791 | eexcv = 0 | estk = -806.837923064539 | ehbond = -345.912453462306 | exstk = -154.985313944225 | ecoaxstk = 0 | edh = 28.1661495397672 | epot = -1239.88931487442 | etot = -963.141374917744
+225200  ekin = 128.193624238995 |  erot = 144.69983912081 | edyn = 272.893463359805 | ebond = 46.6904503772522 | eexcv = 0 | estk = -805.943497297023 | ehbond = -337.786753947277 | exstk = -155.422430934834 | ecoaxstk = 0 | edh = 28.543667694035 | epot = -1223.91856410785 | etot = -951.025100748041
+225300  ekin = 126.802573231752 |  erot = 142.101231293911 | edyn = 268.903804525663 | ebond = 46.8131872976169 | eexcv = 0 | estk = -825.542476973562 | ehbond = -331.683366121998 | exstk = -156.398914142062 | ecoaxstk = 0 | edh = 28.5112605313606 | epot = -1238.30030940864 | etot = -969.396504882981
+225400  ekin = 138.731851531745 |  erot = 132.988850508371 | edyn = 271.720702040117 | ebond = 47.5016370642066 | eexcv = 0 | estk = -819.372134398316 | ehbond = -340.839792581726 | exstk = -147.304226007503 | ecoaxstk = 0 | edh = 28.3520975878324 | epot = -1231.66241833551 | etot = -959.94171629539
+225500  ekin = 132.246641657498 |  erot = 112.873252311416 | edyn = 245.119893968914 | ebond = 41.216873732833 | eexcv = 0 | estk = -807.682002129079 | ehbond = -338.090598445243 | exstk = -147.642117379564 | ecoaxstk = 0 | edh = 28.2369820258048 | epot = -1223.96086219525 | etot = -978.840968226333
+225600  ekin = 133.447697088995 |  erot = 140.552808281441 | edyn = 274.000505370435 | ebond = 47.3569940946885 | eexcv = 0 | estk = -818.810452555503 | ehbond = -328.717734649548 | exstk = -150.964300203045 | ecoaxstk = 0 | edh = 28.6084352370648 | epot = -1222.52705807634 | etot = -948.526552705908
+225700  ekin = 140.193176940765 |  erot = 143.923011154337 | edyn = 284.116188095102 | ebond = 40.0131866778318 | eexcv = 0 | estk = -818.27064130503 | ehbond = -335.839299704416 | exstk = -146.620602154836 | ecoaxstk = 0 | edh = 28.3135193896059 | epot = -1232.40383709684 | etot = -948.287649001742
+225800  ekin = 132.320072630977 |  erot = 128.168137843569 | edyn = 260.488210474546 | ebond = 44.4569236857331 | eexcv = 0 | estk = -822.161141834326 | ehbond = -332.402785825307 | exstk = -141.49178076269 | ecoaxstk = 0 | edh = 28.6108897089032 | epot = -1222.98789502769 | etot = -962.499684553141
+225900  ekin = 134.819684087861 |  erot = 127.03540529493 | edyn = 261.855089382791 | ebond = 47.3717999859293 | eexcv = 0 | estk = -813.477639833568 | ehbond = -344.349185279276 | exstk = -149.690815803659 | ecoaxstk = 0 | edh = 28.60017978535 | epot = -1231.54566114522 | etot = -969.690571762432
+226000  ekin = 127.341810246634 |  erot = 122.726783220637 | edyn = 250.068593467271 | ebond = 38.4909157075529 | eexcv = 0 | estk = -816.091750354307 | ehbond = -327.775036557746 | exstk = -144.287478820495 | ecoaxstk = 0 | edh = 28.4889657821064 | epot = -1221.17438424289 | etot = -971.105790775617
+226100  ekin = 129.722021765767 |  erot = 133.245897133454 | edyn = 262.967918899221 | ebond = 44.6936306716007 | eexcv = 0 | estk = -810.194614150196 | ehbond = -332.605262727432 | exstk = -154.21417901352 | ecoaxstk = 0 | edh = 28.9282913713302 | epot = -1223.39213384822 | etot = -960.424214948996
+226200  ekin = 140.96914565939 |  erot = 131.324786061736 | edyn = 272.293931721126 | ebond = 38.7547015126758 | eexcv = 0 | estk = -807.298662141344 | ehbond = -336.773723944786 | exstk = -145.272403184209 | ecoaxstk = 0 | edh = 28.8422906434317 | epot = -1221.74779711423 | etot = -949.453865393105
+226300  ekin = 148.58272291401 |  erot = 137.084952115908 | edyn = 285.667675029917 | ebond = 42.9904443235491 | eexcv = 0 | estk = -816.252482088538 | ehbond = -332.585291120075 | exstk = -150.833553944998 | ecoaxstk = 0 | edh = 29.000708008412 | epot = -1227.68017482165 | etot = -942.012499791733
+226400  ekin = 145.018277528584 |  erot = 123.483805999569 | edyn = 268.502083528153 | ebond = 40.0393280952936 | eexcv = 0 | estk = -835.898424563966 | ehbond = -335.394305248353 | exstk = -139.08477426911 | ecoaxstk = 0 | edh = 29.3111925917618 | epot = -1241.02698339437 | etot = -972.52489986622
+226500  ekin = 134.346687850716 |  erot = 118.360669139083 | edyn = 252.7073569898 | ebond = 41.6365196430259 | eexcv = 0 | estk = -814.446908319286 | ehbond = -339.181109702027 | exstk = -144.982631392741 | ecoaxstk = 0 | edh = 29.3229492069344 | epot = -1227.65118056409 | etot = -974.943823574294
+226600  ekin = 122.325394574241 |  erot = 117.670920813255 | edyn = 239.996315387496 | ebond = 42.6306539542266 | eexcv = 0 | estk = -797.162380092443 | ehbond = -349.743889818378 | exstk = -140.021051529813 | ecoaxstk = 0 | edh = 29.4920949282763 | epot = -1214.80457255813 | etot = -974.808257170635
+226700  ekin = 123.074597437308 |  erot = 140.183352775703 | edyn = 263.257950213011 | ebond = 44.8583474785093 | eexcv = 0 | estk = -808.987879489601 | ehbond = -345.80632835649 | exstk = -152.783655899882 | ecoaxstk = 0 | edh = 29.3598013761665 | epot = -1233.3597148913 | etot = -970.101764678285
+226800  ekin = 121.358297965455 |  erot = 122.894454923925 | edyn = 244.25275288938 | ebond = 43.5020214526648 | eexcv = 0 | estk = -794.486790975414 | ehbond = -342.058171966313 | exstk = -152.122678576601 | ecoaxstk = 0 | edh = 29.3230332377405 | epot = -1215.84258682792 | etot = -971.589833938543
+226900  ekin = 119.709070700462 |  erot = 137.607343319169 | edyn = 257.316414019631 | ebond = 36.7411741268705 | eexcv = 0 | estk = -795.364146807819 | ehbond = -325.265978842841 | exstk = -147.656690946139 | ecoaxstk = 0 | edh = 29.6202177343203 | epot = -1201.92542473561 | etot = -944.609010715977
+227000  ekin = 127.37480116426 |  erot = 135.481694524868 | edyn = 262.856495689128 | ebond = 44.0552921207456 | eexcv = 0 | estk = -805.182342641973 | ehbond = -324.355370691423 | exstk = -145.215981943197 | ecoaxstk = 0 | edh = 30.2657127158673 | epot = -1200.43269043998 | etot = -937.576194750852
+227100  ekin = 138.742031694365 |  erot = 114.430958950772 | edyn = 253.172990645137 | ebond = 34.0890530593433 | eexcv = 0 | estk = -798.349132176655 | ehbond = -332.490557709995 | exstk = -141.345423081747 | ecoaxstk = 0 | edh = 29.8929208381388 | epot = -1208.20313907091 | etot = -955.030148425777
+227200  ekin = 149.37937987475 |  erot = 138.601107152267 | edyn = 287.980487027017 | ebond = 35.0008103504062 | eexcv = 0 | estk = -815.372058842478 | ehbond = -331.294629063655 | exstk = -146.785372621598 | ecoaxstk = 0 | edh = 29.6899564076442 | epot = -1228.76129376968 | etot = -940.780806742664
+227300  ekin = 118.947141098421 |  erot = 117.633812294801 | edyn = 236.580953393222 | ebond = 41.6616303813364 | eexcv = 0 | estk = -812.602254386361 | ehbond = -316.066063748806 | exstk = -148.534852164663 | ecoaxstk = 0 | edh = 29.6340799710475 | epot = -1205.90745994745 | etot = -969.326506554224
+227400  ekin = 137.651046089538 |  erot = 137.602799033137 | edyn = 275.253845122675 | ebond = 45.6399956594286 | eexcv = 0 | estk = -828.159839233214 | ehbond = -329.409946511598 | exstk = -161.191115001696 | ecoaxstk = 0 | edh = 29.2429619727146 | epot = -1243.87794311437 | etot = -968.62409799169
+227500  ekin = 128.354686120947 |  erot = 132.920240603155 | edyn = 261.274926724101 | ebond = 38.4476933029271 | eexcv = 0 | estk = -821.090278664278 | ehbond = -339.099734469755 | exstk = -138.291028739818 | ecoaxstk = 0 | edh = 28.8451938299102 | epot = -1231.18815474101 | etot = -969.913228016912
+227600  ekin = 146.690851622695 |  erot = 131.186337554229 | edyn = 277.877189176923 | ebond = 36.566750974957 | eexcv = 0 | estk = -828.941592873547 | ehbond = -333.178389905657 | exstk = -153.35570140736 | ecoaxstk = 0 | edh = 29.3554618689947 | epot = -1249.55347134261 | etot = -971.676282165689
+227700  ekin = 117.113560881507 |  erot = 146.743295991127 | edyn = 263.856856872634 | ebond = 39.8364140819547 | eexcv = 0 | estk = -812.247011486109 | ehbond = -333.523371769455 | exstk = -156.888294833117 | ecoaxstk = 0 | edh = 29.4090069961158 | epot = -1233.41325701061 | etot = -969.556400137977
+227800  ekin = 139.709301483159 |  erot = 122.427670607961 | edyn = 262.13697209112 | ebond = 38.603188595865 | eexcv = 0 | estk = -821.187232558865 | ehbond = -316.638335756484 | exstk = -138.093895154888 | ecoaxstk = 0 | edh = 29.4747254107695 | epot = -1207.8415494636 | etot = -945.704577372482
+227900  ekin = 132.236278195617 |  erot = 124.307189575778 | edyn = 256.543467771395 | ebond = 37.5745214874927 | eexcv = 0 | estk = -815.667997874374 | ehbond = -342.833393440019 | exstk = -151.338076220853 | ecoaxstk = 0 | edh = 29.1804218031002 | epot = -1243.08452424465 | etot = -986.541056473258
+228000  ekin = 126.099295746706 |  erot = 132.186712812875 | edyn = 258.286008559582 | ebond = 33.0624433563944 | eexcv = 0 | estk = -809.741820632434 | ehbond = -322.800869130807 | exstk = -146.903857842365 | ecoaxstk = 0 | edh = 29.2404347734523 | epot = -1217.14366947576 | etot = -958.857660916177
+228100  ekin = 138.607332857854 |  erot = 128.350880891876 | edyn = 266.95821374973 | ebond = 36.9584624747969 | eexcv = 0 | estk = -829.884924983319 | ehbond = -318.794479457185 | exstk = -142.358608818438 | ecoaxstk = 0 | edh = 29.6252289911364 | epot = -1224.45432179301 | etot = -957.496108043279
+228200  ekin = 141.066134327245 |  erot = 123.91814425456 | edyn = 264.984278581806 | ebond = 46.4422141261931 | eexcv = 0 | estk = -825.765914475945 | ehbond = -332.505371388063 | exstk = -139.640515877501 | ecoaxstk = 0 | edh = 29.3340179873867 | epot = -1222.13556962793 | etot = -957.151291046123
+228300  ekin = 128.741106430178 |  erot = 125.72732247498 | edyn = 254.468428905158 | ebond = 45.6451651392944 | eexcv = 0 | estk = -806.918193158514 | ehbond = -343.244057462021 | exstk = -146.274799167433 | ecoaxstk = 0 | edh = 29.4041489738901 | epot = -1221.38773567478 | etot = -966.919306769626
+228400  ekin = 125.88197423263 |  erot = 139.012472202668 | edyn = 264.894446435298 | ebond = 49.1890054502265 | eexcv = 0 | estk = -826.890841950792 | ehbond = -353.33410854252 | exstk = -137.090870955765 | ecoaxstk = 0 | edh = 29.6641521444555 | epot = -1238.46266385439 | etot = -973.568217419097
+228500  ekin = 130.9208499091 |  erot = 130.880882649972 | edyn = 261.801732559072 | ebond = 35.5947347259601 | eexcv = 0 | estk = -827.78427492346 | ehbond = -334.178790428504 | exstk = -148.205598456434 | ecoaxstk = 0 | edh = 29.7726033557594 | epot = -1244.80132572668 | etot = -982.999593167606
+228600  ekin = 139.55946339557 |  erot = 129.947774109665 | edyn = 269.507237505235 | ebond = 41.4638496211457 | eexcv = 0 | estk = -817.450492466832 | ehbond = -332.202832992193 | exstk = -143.468306391905 | ecoaxstk = 0 | edh = 29.6070702536835 | epot = -1222.0507119761 | etot = -952.543474470866
+228700  ekin = 127.571818824883 |  erot = 131.655785346072 | edyn = 259.227604170954 | ebond = 42.5816879722412 | eexcv = 0 | estk = -827.043375338833 | ehbond = -324.96987435541 | exstk = -133.496388641813 | ecoaxstk = 0 | edh = 29.4627003310418 | epot = -1213.46525003277 | etot = -954.237645861819
+228800  ekin = 134.225549676596 |  erot = 127.156148318789 | edyn = 261.381697995386 | ebond = 36.2378828047446 | eexcv = 0 | estk = -823.899844228254 | ehbond = -330.58063636487 | exstk = -144.225120941364 | ecoaxstk = 0 | edh = 29.1423375888056 | epot = -1233.32538114094 | etot = -971.943683145552
+228900  ekin = 128.690397704734 |  erot = 130.996770732817 | edyn = 259.687168437552 | ebond = 42.803489090326 | eexcv = 0 | estk = -807.971327076217 | ehbond = -333.991582260194 | exstk = -147.273052204259 | ecoaxstk = 0 | edh = 28.7189954081386 | epot = -1217.71347704221 | etot = -958.026308604654
+229000  ekin = 135.358099835053 |  erot = 138.36883582213 | edyn = 273.726935657183 | ebond = 44.405101453492 | eexcv = 0 | estk = -801.244657400805 | ehbond = -347.993165542946 | exstk = -141.53309440379 | ecoaxstk = 0 | edh = 28.2443863249321 | epot = -1218.12142956912 | etot = -944.394493911934
+229100  ekin = 124.753401999651 |  erot = 120.68361874091 | edyn = 245.437020740561 | ebond = 44.0453028129738 | eexcv = 0 | estk = -811.789476387883 | ehbond = -340.100543409575 | exstk = -147.388488060694 | ecoaxstk = 0 | edh = 28.5476352849792 | epot = -1226.6855697602 | etot = -981.248549019638
+229200  ekin = 139.898779263634 |  erot = 142.328421668174 | edyn = 282.227200931808 | ebond = 40.9087053882392 | eexcv = 0 | estk = -804.693724792004 | ehbond = -322.259247208291 | exstk = -152.402243912293 | ecoaxstk = 0 | edh = 28.3880840098397 | epot = -1210.05842651451 | etot = -927.831225582701
+229300  ekin = 130.960039098856 |  erot = 122.641366360403 | edyn = 253.60140545926 | ebond = 33.5814966293864 | eexcv = 0 | estk = -809.666573907375 | ehbond = -340.207463178697 | exstk = -151.849126131643 | ecoaxstk = 0 | edh = 28.5754131304624 | epot = -1239.56625345787 | etot = -985.964847998607
+229400  ekin = 138.985939198599 |  erot = 122.670437229211 | edyn = 261.65637642781 | ebond = 39.4872178994826 | eexcv = 0 | estk = -830.443741301379 | ehbond = -348.985176589531 | exstk = -145.204144489279 | ecoaxstk = 0 | edh = 28.8113884207832 | epot = -1256.33445605992 | etot = -994.678079632114
+229500  ekin = 135.703118855134 |  erot = 142.832082513195 | edyn = 278.535201368329 | ebond = 44.6473223995862 | eexcv = 0 | estk = -816.814153950607 | ehbond = -343.180186064908 | exstk = -137.894459134825 | ecoaxstk = 0 | edh = 29.0169247185022 | epot = -1224.22455203225 | etot = -945.689350663923
+229600  ekin = 126.117332941368 |  erot = 118.451462132668 | edyn = 244.568795074035 | ebond = 32.5301062991 | eexcv = 0 | estk = -820.560344310876 | ehbond = -338.498828784193 | exstk = -145.027103512801 | ecoaxstk = 0 | edh = 29.3033683420417 | epot = -1242.25280196673 | etot = -997.684006892693
+229700  ekin = 142.871564495323 |  erot = 125.48386415222 | edyn = 268.355428647543 | ebond = 39.8536317027027 | eexcv = 0 | estk = -830.222162858815 | ehbond = -358.907021356788 | exstk = -145.041757496945 | ecoaxstk = 0 | edh = 29.2603006480309 | epot = -1265.05700936181 | etot = -996.701580714271
+229800  ekin = 130.873867492923 |  erot = 136.61103217214 | edyn = 267.484899665063 | ebond = 51.3220109644196 | eexcv = 0 | estk = -822.716164235579 | ehbond = -340.074472430934 | exstk = -147.631849077107 | ecoaxstk = 0 | edh = 29.2038172784385 | epot = -1229.89665750076 | etot = -962.411757835699
+229900  ekin = 128.203159521547 |  erot = 132.745608503735 | edyn = 260.948768025282 | ebond = 34.6925925306028 | eexcv = 0 | estk = -822.331720677141 | ehbond = -325.028847502297 | exstk = -147.645650949061 | ecoaxstk = 0 | edh = 29.1077995572298 | epot = -1231.20582704067 | etot = -970.257059015384
+230000  ekin = 128.281947324317 |  erot = 129.087934906239 | edyn = 257.369882230555 | ebond = 39.8631034351556 | eexcv = 0 | estk = -844.87638958481 | ehbond = -327.912312701815 | exstk = -136.74462853282 | ecoaxstk = 0 | edh = 29.2493113026371 | epot = -1240.42091608165 | etot = -983.051033851097
+230100  ekin = 133.291539098031 |  erot = 123.839651071584 | edyn = 257.131190169615 | ebond = 35.7104527694788 | eexcv = 0 | estk = -826.694591270919 | ehbond = -332.452431588103 | exstk = -142.583857602569 | ecoaxstk = 0 | edh = 29.487182907754 | epot = -1236.53324478436 | etot = -979.402054614743
+230200  ekin = 131.367156038756 |  erot = 132.650059398703 | edyn = 264.017215437459 | ebond = 38.6930299631871 | eexcv = 0.0128430413438483 | estk = -831.60401028673 | ehbond = -323.858848525211 | exstk = -142.334103488535 | ecoaxstk = 0 | edh = 29.3947310699721 | epot = -1229.69635822597 | etot = -965.679142788514
+230300  ekin = 129.664107003953 |  erot = 123.882657720638 | edyn = 253.546764724591 | ebond = 38.0198015962545 | eexcv = 0 | estk = -817.413606037592 | ehbond = -332.420081262737 | exstk = -147.330786106031 | ecoaxstk = 0 | edh = 29.0128030807832 | epot = -1230.13186872932 | etot = -976.585104004731
+230400  ekin = 139.244820345956 |  erot = 125.862715007589 | edyn = 265.107535353545 | ebond = 43.5410858116032 | eexcv = 0 | estk = -820.642612505414 | ehbond = -327.902162544753 | exstk = -139.090610707586 | ecoaxstk = 0 | edh = 28.826331126981 | epot = -1215.26796881917 | etot = -950.160433465624
+230500  ekin = 135.556549558251 |  erot = 119.705605112311 | edyn = 255.262154670562 | ebond = 41.050191793748 | eexcv = 0 | estk = -817.481642367245 | ehbond = -328.891842046316 | exstk = -143.439928621653 | ecoaxstk = 0 | edh = 28.5477678196817 | epot = -1220.21545342178 | etot = -964.953298751222
+230600  ekin = 136.914483460992 |  erot = 127.976330733867 | edyn = 264.890814194858 | ebond = 44.0353967439198 | eexcv = 0 | estk = -820.298254042484 | ehbond = -323.445846053012 | exstk = -140.945128776659 | ecoaxstk = 0 | edh = 28.5648247157376 | epot = -1212.0890074125 | etot = -947.19819321764
+230700  ekin = 137.739068229392 |  erot = 131.795894979755 | edyn = 269.534963209147 | ebond = 45.2048506132413 | eexcv = 0 | estk = -825.952045526406 | ehbond = -335.210468826656 | exstk = -146.103881805063 | ecoaxstk = 0 | edh = 28.9882967494966 | epot = -1233.07324879539 | etot = -963.538285586241
+230800  ekin = 131.250101602156 |  erot = 132.795705413195 | edyn = 264.045807015352 | ebond = 43.9747129475731 | eexcv = 0 | estk = -824.671134243866 | ehbond = -334.005616370032 | exstk = -142.030398243892 | ecoaxstk = 0 | edh = 29.1583373178263 | epot = -1227.57409859239 | etot = -963.52829157704
+230900  ekin = 122.473661997267 |  erot = 122.172607024524 | edyn = 244.646269021791 | ebond = 43.262671964077 | eexcv = 0 | estk = -824.46164364983 | ehbond = -320.744151079344 | exstk = -148.117791546313 | ecoaxstk = 0 | edh = 29.026299629229 | epot = -1221.03461468218 | etot = -976.388345660389
+231000  ekin = 127.039486417564 |  erot = 129.301919736198 | edyn = 256.341406153762 | ebond = 35.375751621101 | eexcv = 0 | estk = -833.09453312034 | ehbond = -320.761174231505 | exstk = -140.868653950926 | ecoaxstk = 0 | edh = 29.2918953086405 | epot = -1230.05671437303 | etot = -973.715308219267
+231100  ekin = 145.308459257412 |  erot = 131.425833511008 | edyn = 276.73429276842 | ebond = 44.4442212912331 | eexcv = 0 | estk = -819.888713002573 | ehbond = -340.637865504703 | exstk = -144.562262058036 | ecoaxstk = 0 | edh = 29.167583828916 | epot = -1231.47703544516 | etot = -954.742742676743
+231200  ekin = 123.46961613701 |  erot = 136.991099812839 | edyn = 260.460715949849 | ebond = 37.1848906827271 | eexcv = 0 | estk = -817.615032301953 | ehbond = -319.972584370868 | exstk = -141.043239093763 | ecoaxstk = 0 | edh = 29.2246519955051 | epot = -1212.22131308835 | etot = -951.760597138502
+231300  ekin = 136.894227074636 |  erot = 136.896774163156 | edyn = 273.791001237792 | ebond = 40.0912719122902 | eexcv = 0 | estk = -825.531683483625 | ehbond = -353.475735632678 | exstk = -141.612326716166 | ecoaxstk = 0 | edh = 29.573261619784 | epot = -1250.95521230039 | etot = -977.164211062603
+231400  ekin = 121.359106293747 |  erot = 131.143114432873 | edyn = 252.50222072662 | ebond = 41.723712506398 | eexcv = 0 | estk = -801.563754779181 | ehbond = -352.944294496406 | exstk = -149.092749869566 | ecoaxstk = 0 | edh = 30.0691424131869 | epot = -1231.80794422557 | etot = -979.305723498949
+231500  ekin = 105.423210580499 |  erot = 115.430273197229 | edyn = 220.853483777728 | ebond = 41.5652665941692 | eexcv = 0 | estk = -812.35128647069 | ehbond = -327.239288436777 | exstk = -144.256128781885 | ecoaxstk = 0 | edh = 29.3935319039095 | epot = -1212.88790519127 | etot = -992.034421413545
+231600  ekin = 136.83018327102 |  erot = 137.170486609056 | edyn = 274.000669880076 | ebond = 39.8183637517922 | eexcv = 0 | estk = -815.783516362012 | ehbond = -358.639253053355 | exstk = -147.090425171456 | ecoaxstk = 0 | edh = 28.9326012288103 | epot = -1252.76222960622 | etot = -978.761559726144
+231700  ekin = 118.451515879646 |  erot = 126.412242293954 | edyn = 244.8637581736 | ebond = 37.8128257577441 | eexcv = 0 | estk = -828.447798642674 | ehbond = -346.425222367128 | exstk = -139.868666183986 | ecoaxstk = 0 | edh = 29.023043459552 | epot = -1247.90581797649 | etot = -1003.04205980289
+231800  ekin = 128.634269611655 |  erot = 122.890783536442 | edyn = 251.525053148097 | ebond = 44.6799338102658 | eexcv = 0 | estk = -832.128011593506 | ehbond = -336.248456336501 | exstk = -153.323574166878 | ecoaxstk = 0 | edh = 28.9433468487869 | epot = -1248.07676143783 | etot = -996.551708289735
+231900  ekin = 126.618397804852 |  erot = 129.60550253189 | edyn = 256.223900336742 | ebond = 35.9712603373268 | eexcv = 0 | estk = -824.816858782993 | ehbond = -337.241068737623 | exstk = -142.974477047115 | ecoaxstk = 0 | edh = 28.7131728194838 | epot = -1240.34797141092 | etot = -984.124071074179
+232000  ekin = 130.726647773384 |  erot = 138.855123973618 | edyn = 269.581771747002 | ebond = 38.0556278596656 | eexcv = 0 | estk = -832.993838957493 | ehbond = -350.59311482825 | exstk = -148.085398939332 | ecoaxstk = 0 | edh = 28.3704828544798 | epot = -1265.24624201093 | etot = -995.664470263927
+232100  ekin = 114.624548609651 |  erot = 120.846405420306 | edyn = 235.470954029957 | ebond = 34.980349221108 | eexcv = 0 | estk = -819.265202434307 | ehbond = -336.613727559324 | exstk = -150.569654987877 | ecoaxstk = 0 | edh = 28.732795772119 | epot = -1242.73543998828 | etot = -1007.26448595832
+232200  ekin = 122.706310863024 |  erot = 142.825148423903 | edyn = 265.531459286928 | ebond = 38.828406827966 | eexcv = 0 | estk = -819.633680489584 | ehbond = -351.286114776783 | exstk = -142.004210209555 | ecoaxstk = 0 | edh = 28.6044067813506 | epot = -1245.49119186661 | etot = -979.959732579678
+232300  ekin = 135.097350274375 |  erot = 156.002505396636 | edyn = 291.099855671012 | ebond = 37.8092074086061 | eexcv = 0 | estk = -826.600053473233 | ehbond = -328.839267155749 | exstk = -144.684590387867 | ecoaxstk = 0 | edh = 28.4721584326954 | epot = -1233.84254517555 | etot = -942.742689504536
+232400  ekin = 143.140685880447 |  erot = 145.833186935437 | edyn = 288.973872815884 | ebond = 37.9647993932851 | eexcv = 0 | estk = -816.731369094927 | ehbond = -330.768117136097 | exstk = -141.265138790847 | ecoaxstk = 0 | edh = 28.2742554918718 | epot = -1222.52557013671 | etot = -933.55169732083
+232500  ekin = 136.327861376964 |  erot = 130.846531058299 | edyn = 267.174392435263 | ebond = 42.598509041837 | eexcv = 0 | estk = -817.895511794999 | ehbond = -300.33824871824 | exstk = -147.747585980727 | ecoaxstk = 0 | edh = 28.7840580734035 | epot = -1194.59877937872 | etot = -927.424386943462
+232600  ekin = 132.93510954297 |  erot = 134.760750340777 | edyn = 267.695859883747 | ebond = 37.0068673579893 | eexcv = 0 | estk = -806.427896656398 | ehbond = -330.223628698942 | exstk = -156.883302523437 | ecoaxstk = 0 | edh = 28.6393570461206 | epot = -1227.88860347467 | etot = -960.19274359092
+232700  ekin = 129.15351824076 |  erot = 120.220825590608 | edyn = 249.374343831368 | ebond = 41.6657289459414 | eexcv = 0 | estk = -800.669117137147 | ehbond = -328.600388022687 | exstk = -148.831592071708 | ecoaxstk = 0 | edh = 29.0031466178391 | epot = -1207.43222166776 | etot = -958.057877836394
+232800  ekin = 130.793543407509 |  erot = 147.692781164927 | edyn = 278.486324572436 | ebond = 51.7382471066036 | eexcv = 0 | estk = -816.781762485922 | ehbond = -354.292312283821 | exstk = -148.384894444304 | ecoaxstk = 0 | edh = 29.2820640908874 | epot = -1238.43865801656 | etot = -959.952333444121
+232900  ekin = 137.27095682284 |  erot = 124.405190033935 | edyn = 261.676146856776 | ebond = 40.5644154923095 | eexcv = 0 | estk = -823.989917660555 | ehbond = -341.650327976241 | exstk = -148.50641915376 | ecoaxstk = 0 | edh = 28.5817602068683 | epot = -1245.00048909138 | etot = -983.324342234602
+233000  ekin = 125.978841394292 |  erot = 134.782259267706 | edyn = 260.761100661998 | ebond = 34.8452420574251 | eexcv = 0.0105912129053576 | estk = -834.528660437821 | ehbond = -333.333464332169 | exstk = -141.431208954334 | ecoaxstk = 0 | edh = 28.7746104223677 | epot = -1245.66289003163 | etot = -984.901789369627
+233100  ekin = 132.565100864143 |  erot = 137.481610596641 | edyn = 270.046711460784 | ebond = 39.4726275372892 | eexcv = 0 | estk = -821.398662175784 | ehbond = -339.896191216107 | exstk = -147.129616471562 | ecoaxstk = 0 | edh = 29.1803714749138 | epot = -1239.77147085125 | etot = -969.724759390466
+233200  ekin = 141.654887900621 |  erot = 117.650834959289 | edyn = 259.30572285991 | ebond = 43.7555757190617 | eexcv = 0 | estk = -816.039308218963 | ehbond = -323.522208487613 | exstk = -153.624918962418 | ecoaxstk = 0 | edh = 29.041260796778 | epot = -1220.38959915315 | etot = -961.083876293244
+233300  ekin = 138.187197996396 |  erot = 123.654808720157 | edyn = 261.842006716553 | ebond = 39.7842072648383 | eexcv = 0 | estk = -828.370353874407 | ehbond = -338.638836005354 | exstk = -137.521754444546 | ecoaxstk = 0 | edh = 29.4364537061799 | epot = -1235.31028335329 | etot = -973.468276636736
+233400  ekin = 128.152933021593 |  erot = 141.908173505307 | edyn = 270.061106526899 | ebond = 43.533381995092 | eexcv = 0 | estk = -801.531657460977 | ehbond = -332.050812328009 | exstk = -154.233907381425 | ecoaxstk = 0 | edh = 29.3050523553544 | epot = -1214.97794281997 | etot = -944.916836293066
+233500  ekin = 131.581834735695 |  erot = 125.440975570957 | edyn = 257.022810306652 | ebond = 41.8514136880262 | eexcv = 0 | estk = -806.985766960802 | ehbond = -338.812549260975 | exstk = -147.702184004461 | ecoaxstk = 0 | edh = 28.9706813833999 | epot = -1222.67840515481 | etot = -965.65559484816
+233600  ekin = 129.258173166362 |  erot = 124.041866609514 | edyn = 253.300039775876 | ebond = 40.8828131190871 | eexcv = 0 | estk = -801.657294676299 | ehbond = -338.28719498751 | exstk = -148.172792380032 | ecoaxstk = 0 | edh = 29.1744725516681 | epot = -1218.05999637309 | etot = -964.759956597211
+233700  ekin = 126.872424334471 |  erot = 137.199799314639 | edyn = 264.07222364911 | ebond = 44.6802468007656 | eexcv = 0 | estk = -818.742546014217 | ehbond = -342.633707743809 | exstk = -152.378250372855 | ecoaxstk = 0 | edh = 28.7098677098704 | epot = -1240.36438962024 | etot = -976.292165971134
+233800  ekin = 130.230465710857 |  erot = 125.521635346255 | edyn = 255.752101057112 | ebond = 42.4581722566822 | eexcv = 0 | estk = -809.665847858953 | ehbond = -343.911799023023 | exstk = -147.817141991667 | ecoaxstk = 0 | edh = 28.5312328027557 | epot = -1230.40538381421 | etot = -974.653282757093
+233900  ekin = 125.191075940136 |  erot = 141.036454960884 | edyn = 266.227530901019 | ebond = 43.4623856440932 | eexcv = 0 | estk = -831.404738575255 | ehbond = -327.538986842541 | exstk = -142.738203395315 | ecoaxstk = 0 | edh = 28.365348795119 | epot = -1229.8541943739 | etot = -963.62666347288
+234000  ekin = 132.47347650321 |  erot = 135.977352502379 | edyn = 268.45082900559 | ebond = 45.0982394654622 | eexcv = 0 | estk = -838.354811802096 | ehbond = -339.857501527193 | exstk = -150.19428971591 | ecoaxstk = 0 | edh = 28.5833754472147 | epot = -1254.72498813252 | etot = -986.274159126933
+234100  ekin = 110.487786058239 |  erot = 144.223579489306 | edyn = 254.711365547544 | ebond = 36.9100248210368 | eexcv = 0 | estk = -816.093668462319 | ehbond = -353.58236142364 | exstk = -148.032974479202 | ecoaxstk = 0 | edh = 28.1493513767797 | epot = -1252.64962816735 | etot = -997.938262619802
+234200  ekin = 126.974871897896 |  erot = 124.565056192561 | edyn = 251.539928090457 | ebond = 39.4448583479846 | eexcv = 0 | estk = -824.178126676803 | ehbond = -336.464970735049 | exstk = -145.92402799909 | ecoaxstk = 0 | edh = 28.3920670577112 | epot = -1238.73020000525 | etot = -987.190271914789
+234300  ekin = 126.773512804242 |  erot = 139.027968521296 | edyn = 265.801481325538 | ebond = 29.6182457542012 | eexcv = 0 | estk = -807.049788053465 | ehbond = -357.111255627934 | exstk = -155.501670130721 | ecoaxstk = 0 | edh = 28.3292807942993 | epot = -1261.71518726362 | etot = -995.913705938082
+234400  ekin = 127.617006558956 |  erot = 128.193412539485 | edyn = 255.810419098441 | ebond = 36.2686035236796 | eexcv = 0 | estk = -806.472561067661 | ehbond = -338.25339913798 | exstk = -156.116895461256 | ecoaxstk = 0 | edh = 28.8469118052145 | epot = -1235.727340338 | etot = -979.916921239562
+234500  ekin = 135.667635973196 |  erot = 126.557757481976 | edyn = 262.225393455173 | ebond = 43.582756091851 | eexcv = 0 | estk = -818.837357683982 | ehbond = -333.960807733147 | exstk = -151.395347702382 | ecoaxstk = 0 | edh = 29.0135753632855 | epot = -1231.59718166437 | etot = -969.371788209201
+234600  ekin = 128.881470665085 |  erot = 129.274161767292 | edyn = 258.155632432377 | ebond = 40.2197910633083 | eexcv = 0 | estk = -794.167183466594 | ehbond = -340.089455021043 | exstk = -138.707467560999 | ecoaxstk = 0 | edh = 28.5743398649309 | epot = -1204.1699751204 | etot = -946.014342688019
+234700  ekin = 134.074029157682 |  erot = 116.504329614833 | edyn = 250.578358772515 | ebond = 46.5008649309654 | eexcv = 0 | estk = -790.635002826758 | ehbond = -337.336702829904 | exstk = -150.487535634267 | ecoaxstk = 0 | edh = 27.9834512170243 | epot = -1203.97492514294 | etot = -953.396566370424
+234800  ekin = 152.195864583464 |  erot = 116.851769455938 | edyn = 269.047634039402 | ebond = 39.7570725662463 | eexcv = 0 | estk = -821.417953387306 | ehbond = -349.987053848157 | exstk = -141.462628036623 | ecoaxstk = 0 | edh = 28.4443026946724 | epot = -1244.66626001117 | etot = -975.618625971765
+234900  ekin = 140.000925191327 |  erot = 138.120094420063 | edyn = 278.12101961139 | ebond = 39.6773068530358 | eexcv = 0 | estk = -808.525804665023 | ehbond = -344.004764289352 | exstk = -149.496597980329 | ecoaxstk = 0 | edh = 28.0892672356847 | epot = -1234.26059284598 | etot = -956.139573234594
+235000  ekin = 138.512076795169 |  erot = 147.220652308338 | edyn = 285.732729103507 | ebond = 42.816966272263 | eexcv = 0 | estk = -801.102990369587 | ehbond = -355.370531294973 | exstk = -144.67517319222 | ecoaxstk = 0 | edh = 27.9396973621544 | epot = -1230.39203122236 | etot = -944.659302118854
+235100  ekin = 144.163495127316 |  erot = 130.040922594375 | edyn = 274.204417721691 | ebond = 46.3193698045749 | eexcv = 0 | estk = -812.62371830325 | ehbond = -337.291906449878 | exstk = -151.739801291336 | ecoaxstk = 0 | edh = 27.835443504191 | epot = -1227.5006127357 | etot = -953.296195014007
+235200  ekin = 144.431034756276 |  erot = 132.065475992762 | edyn = 276.496510749037 | ebond = 43.4883586144885 | eexcv = 0 | estk = -800.796532877473 | ehbond = -353.515644973436 | exstk = -151.341129701971 | ecoaxstk = 0 | edh = 27.6060619781479 | epot = -1234.55888696024 | etot = -958.062376211206
+235300  ekin = 140.085999553302 |  erot = 118.341510253571 | edyn = 258.427509806872 | ebond = 37.932024938139 | eexcv = 0 | estk = -802.126229337208 | ehbond = -331.768733299585 | exstk = -147.600973314214 | ecoaxstk = 0 | edh = 27.6994454055622 | epot = -1215.86446560731 | etot = -957.436955800434
+235400  ekin = 125.523060649076 |  erot = 134.230172756946 | edyn = 259.753233406022 | ebond = 47.7563359588387 | eexcv = 0 | estk = -805.213822091862 | ehbond = -346.960121916708 | exstk = -161.836932019951 | ecoaxstk = 0 | edh = 27.8697733477909 | epot = -1238.38476672189 | etot = -978.631533315869
+235500  ekin = 125.733294697071 |  erot = 126.065397907624 | edyn = 251.798692604695 | ebond = 43.1102266379907 | eexcv = 0 | estk = -824.914525558028 | ehbond = -350.44467687386 | exstk = -157.794459069787 | ecoaxstk = 0 | edh = 27.7776094320997 | epot = -1262.26582543159 | etot = -1010.46713282689
+235600  ekin = 117.292896651716 |  erot = 124.006285828849 | edyn = 241.299182480565 | ebond = 32.9387784727112 | eexcv = 0 | estk = -808.269215547583 | ehbond = -345.441655184792 | exstk = -149.744942299793 | ecoaxstk = 0 | edh = 28.1444311799758 | epot = -1242.37260337948 | etot = -1001.07342089892
+235700  ekin = 119.304480650823 |  erot = 135.200690808777 | edyn = 254.505171459599 | ebond = 36.1948492408057 | eexcv = 0 | estk = -794.747150943017 | ehbond = -338.474612164828 | exstk = -158.510328057345 | ecoaxstk = 0 | edh = 28.4738571809648 | epot = -1227.06338474342 | etot = -972.558213283821
+235800  ekin = 132.133415848036 |  erot = 133.618857598104 | edyn = 265.75227344614 | ebond = 35.7308176017699 | eexcv = 0 | estk = -810.30828456468 | ehbond = -340.597493746163 | exstk = -158.706460743058 | ecoaxstk = 0 | edh = 28.5031149105212 | epot = -1245.37830654161 | etot = -979.62603309547
+235900  ekin = 124.397884921597 |  erot = 125.117271756097 | edyn = 249.515156677694 | ebond = 47.1640552488177 | eexcv = 0 | estk = -808.784106703717 | ehbond = -336.225709390038 | exstk = -147.276384982889 | ecoaxstk = 0 | edh = 28.4702153597987 | epot = -1216.65193046803 | etot = -967.136773790334
+236000  ekin = 137.446851700814 |  erot = 127.209262186704 | edyn = 264.656113887518 | ebond = 38.0813211908412 | eexcv = 0 | estk = -817.058136679774 | ehbond = -337.853352986157 | exstk = -157.961415341208 | ecoaxstk = 0 | edh = 28.4237255649599 | epot = -1246.36785825134 | etot = -981.71174436382
+236100  ekin = 126.097310629209 |  erot = 129.918862474731 | edyn = 256.01617310394 | ebond = 35.9981144474147 | eexcv = 0 | estk = -828.16300523462 | ehbond = -343.33316701811 | exstk = -150.352288512938 | ecoaxstk = 0 | edh = 28.4910448785317 | epot = -1257.35930143972 | etot = -1001.34312833578
+236200  ekin = 133.463140432907 |  erot = 140.35315912172 | edyn = 273.816299554628 | ebond = 43.412351379176 | eexcv = 0 | estk = -820.980698244512 | ehbond = -352.591652649872 | exstk = -148.933609712246 | ecoaxstk = 0 | edh = 27.9716115085137 | epot = -1251.12199771894 | etot = -977.305698164313
+236300  ekin = 128.197194060004 |  erot = 154.792730553291 | edyn = 282.989924613295 | ebond = 37.4511276060435 | eexcv = 0 | estk = -810.257641095627 | ehbond = -350.472259360521 | exstk = -148.382408125745 | ecoaxstk = 0 | edh = 27.7780434758416 | epot = -1243.88313750001 | etot = -960.893212886713
+236400  ekin = 135.34813404705 |  erot = 131.93480296008 | edyn = 267.282937007131 | ebond = 40.7884169316776 | eexcv = 0 | estk = -824.082681105629 | ehbond = -338.622905089456 | exstk = -140.842860446005 | ecoaxstk = 0 | edh = 28.3201627639313 | epot = -1234.43986694548 | etot = -967.15692993835
+236500  ekin = 129.420835253696 |  erot = 124.694828813786 | edyn = 254.115664067482 | ebond = 43.2079773470627 | eexcv = 0 | estk = -824.984169266329 | ehbond = -344.673524716342 | exstk = -147.972102319377 | ecoaxstk = 0 | edh = 28.5919729857399 | epot = -1245.82984596925 | etot = -991.714181901764
+236600  ekin = 126.447299499721 |  erot = 147.348026717726 | edyn = 273.795326217447 | ebond = 41.5299989276295 | eexcv = 0 | estk = -825.268066942027 | ehbond = -343.296714982036 | exstk = -142.155205820964 | ecoaxstk = 0 | edh = 28.9527820959339 | epot = -1240.23720672146 | etot = -966.441880504016
+236700  ekin = 128.684393724709 |  erot = 124.829718410949 | edyn = 253.514112135657 | ebond = 38.2078598837642 | eexcv = 0 | estk = -819.18641737034 | ehbond = -339.801141774731 | exstk = -150.459775244254 | ecoaxstk = 0 | edh = 28.875375317132 | epot = -1242.36409918843 | etot = -988.849987052771
+236800  ekin = 125.725387186191 |  erot = 145.43154480836 | edyn = 271.156931994551 | ebond = 52.5207388306022 | eexcv = 0 | estk = -816.14862370048 | ehbond = -342.121984317438 | exstk = -145.483273929807 | ecoaxstk = 0 | edh = 29.1699145384229 | epot = -1222.0632285787 | etot = -950.90629658415
+236900  ekin = 136.084368758836 |  erot = 142.37006919535 | edyn = 278.454437954186 | ebond = 48.5400584635111 | eexcv = 0 | estk = -814.050870547291 | ehbond = -333.93662905618 | exstk = -139.26567791042 | ecoaxstk = 0 | edh = 28.9595913869569 | epot = -1209.75352766342 | etot = -931.299089709237
+237000  ekin = 142.283981833608 |  erot = 143.989598789926 | edyn = 286.273580623535 | ebond = 38.2104116257645 | eexcv = 0 | estk = -830.149826535884 | ehbond = -332.802461558597 | exstk = -146.714531229452 | ecoaxstk = 0 | edh = 28.9334632368832 | epot = -1242.52294446129 | etot = -956.249363837751
+237100  ekin = 137.228059671665 |  erot = 146.335934264934 | edyn = 283.5639939366 | ebond = 46.2655168690436 | eexcv = 0 | estk = -829.702339630433 | ehbond = -338.8271768669 | exstk = -143.461834997837 | ecoaxstk = 0 | edh = 29.3774452690436 | epot = -1236.34838935708 | etot = -952.784395420484
+237200  ekin = 136.913425556191 |  erot = 120.289188707945 | edyn = 257.202614264135 | ebond = 45.1270146457327 | eexcv = 0 | estk = -828.592229312241 | ehbond = -332.458883824039 | exstk = -136.270195098547 | ecoaxstk = 0 | edh = 29.4240710618663 | epot = -1222.77022252723 | etot = -965.567608263092
+237300  ekin = 130.080018134475 |  erot = 135.884640323097 | edyn = 265.964658457572 | ebond = 38.5788613291435 | eexcv = 0 | estk = -812.073635324248 | ehbond = -331.591029377996 | exstk = -145.314308193661 | ecoaxstk = 0 | edh = 29.2241340752763 | epot = -1221.17597749148 | etot = -955.211319033912
+237400  ekin = 144.132987505178 |  erot = 139.532107052929 | edyn = 283.665094558107 | ebond = 36.4007278042095 | eexcv = 0 | estk = -819.949831965577 | ehbond = -329.948740977005 | exstk = -133.94560521937 | ecoaxstk = 0 | edh = 29.2005664131575 | epot = -1218.24288394459 | etot = -934.577789386478
+237500  ekin = 135.094449702784 |  erot = 121.687551233343 | edyn = 256.782000936127 | ebond = 45.6598709171932 | eexcv = 0 | estk = -836.476753814227 | ehbond = -311.573399870686 | exstk = -131.982767390729 | ecoaxstk = 0 | edh = 28.9851832357119 | epot = -1205.38786692274 | etot = -948.605865986611
+237600  ekin = 127.426852621495 |  erot = 131.817534769936 | edyn = 259.244387391431 | ebond = 35.8025397819691 | eexcv = 0 | estk = -831.302391134458 | ehbond = -325.970703095661 | exstk = -143.774300886609 | ecoaxstk = 0 | edh = 28.9686756398835 | epot = -1236.27617969488 | etot = -977.031792303444
+237700  ekin = 139.064437920616 |  erot = 120.462263211323 | edyn = 259.526701131939 | ebond = 44.6589958634491 | eexcv = 0 | estk = -834.855582370367 | ehbond = -327.163027243333 | exstk = -142.673603530806 | ecoaxstk = 0 | edh = 29.0936599904416 | epot = -1230.93955729062 | etot = -971.412856158677
+237800  ekin = 130.724810932311 |  erot = 125.979506285911 | edyn = 256.704317218222 | ebond = 40.4573297782535 | eexcv = 0 | estk = -809.888874916043 | ehbond = -332.675571703831 | exstk = -150.063716332999 | ecoaxstk = 0 | edh = 28.853003978428 | epot = -1223.31782919619 | etot = -966.61351197797
+237900  ekin = 127.300296569866 |  erot = 127.214174145393 | edyn = 254.51447071526 | ebond = 49.9560733845208 | eexcv = 0 | estk = -824.782165708823 | ehbond = -338.483259464517 | exstk = -144.680610919459 | ecoaxstk = 0 | edh = 28.8764875641086 | epot = -1229.11347514417 | etot = -974.59900442891
+238000  ekin = 131.37376201585 |  erot = 130.105107415824 | edyn = 261.478869431675 | ebond = 40.3549304989739 | eexcv = 0 | estk = -818.213047733761 | ehbond = -328.916678926586 | exstk = -145.226043259845 | ecoaxstk = 0 | edh = 29.0267563851301 | epot = -1222.97408303609 | etot = -961.495213604414
+238100  ekin = 120.946064226998 |  erot = 129.948277747106 | edyn = 250.894341974104 | ebond = 40.239638442622 | eexcv = 0 | estk = -811.01538154803 | ehbond = -341.804200299807 | exstk = -147.810869091553 | ecoaxstk = 0 | edh = 28.8138110362339 | epot = -1231.57700146053 | etot = -980.682659486431
+238200  ekin = 131.84197713833 |  erot = 127.030707328698 | edyn = 258.872684467028 | ebond = 38.5795682627601 | eexcv = 0 | estk = -809.021466783118 | ehbond = -331.429888659671 | exstk = -153.644570282224 | ecoaxstk = 0 | edh = 29.2299861574346 | epot = -1226.28637130482 | etot = -967.41368683779
+238300  ekin = 127.404996334502 |  erot = 131.616820801133 | edyn = 259.021817135635 | ebond = 39.6347453345466 | eexcv = 0.0317591971844603 | estk = -794.499488083252 | ehbond = -357.981634539492 | exstk = -155.243825756106 | ecoaxstk = 0 | edh = 29.1396653692001 | epot = -1238.91877847792 | etot = -979.896961342283
+238400  ekin = 141.189758743523 |  erot = 120.533008076278 | edyn = 261.722766819801 | ebond = 40.8913910674124 | eexcv = 0 | estk = -819.228917853602 | ehbond = -337.323006524615 | exstk = -145.863775547387 | ecoaxstk = 0 | edh = 28.7489770682933 | epot = -1232.7753317899 | etot = -971.052564970097
+238500  ekin = 130.073612521345 |  erot = 145.003696989241 | edyn = 275.077309510586 | ebond = 35.1371607919165 | eexcv = 0 | estk = -812.560125978136 | ehbond = -345.39715798016 | exstk = -146.186429647016 | ecoaxstk = 0 | edh = 28.7457386972356 | epot = -1240.26081411616 | etot = -965.183504605573
+238600  ekin = 133.684390254241 |  erot = 124.960655542304 | edyn = 258.645045796545 | ebond = 38.3339977208664 | eexcv = 0 | estk = -807.404787284978 | ehbond = -355.770547096397 | exstk = -139.050053740591 | ecoaxstk = 0 | edh = 29.1372618854173 | epot = -1234.75412851568 | etot = -976.109082719138
+238700  ekin = 130.193260128711 |  erot = 126.654199550962 | edyn = 256.847459679672 | ebond = 34.0503229163338 | eexcv = 0 | estk = -809.95183206684 | ehbond = -324.684757619494 | exstk = -152.151286931099 | ecoaxstk = 0 | edh = 28.7832948162802 | epot = -1223.95425888482 | etot = -967.106799205147
+238800  ekin = 113.608916806647 |  erot = 121.290924553343 | edyn = 234.899841359991 | ebond = 33.0402034938131 | eexcv = 0 | estk = -805.603480410738 | ehbond = -330.053728660563 | exstk = -143.764798188785 | ecoaxstk = 0 | edh = 28.7770943355006 | epot = -1217.60470943077 | etot = -982.704868070782
+238900  ekin = 137.926232605469 |  erot = 126.221306151766 | edyn = 264.147538757235 | ebond = 43.4512355500674 | eexcv = 0 | estk = -828.932717739105 | ehbond = -330.397488505296 | exstk = -142.569970911521 | ecoaxstk = 0 | edh = 28.9526828320689 | epot = -1229.49625877379 | etot = -965.34872001655
+239000  ekin = 129.447394647005 |  erot = 146.039868735549 | edyn = 275.487263382554 | ebond = 47.8234169697559 | eexcv = 0 | estk = -819.148105708724 | ehbond = -333.072601553454 | exstk = -148.503468866126 | ecoaxstk = 0 | edh = 29.2218595329333 | epot = -1223.67889962561 | etot = -948.191636243061
+239100  ekin = 150.384129760621 |  erot = 137.62236506168 | edyn = 288.006494822301 | ebond = 38.2272568622897 | eexcv = 0 | estk = -818.315968142952 | ehbond = -346.325545482486 | exstk = -147.070244829006 | ecoaxstk = 0 | edh = 28.5925096276497 | epot = -1244.8919919645 | etot = -956.885497142204
+239200  ekin = 133.440889418461 |  erot = 120.562300342999 | edyn = 254.00318976146 | ebond = 40.808385290464 | eexcv = 0 | estk = -817.948247609389 | ehbond = -340.931834701101 | exstk = -143.822110694373 | ecoaxstk = 0 | edh = 28.4796206176848 | epot = -1233.41418709671 | etot = -979.410997335254
+239300  ekin = 147.609239971491 |  erot = 131.752945892707 | edyn = 279.362185864198 | ebond = 38.7361944383975 | eexcv = 0 | estk = -821.045282391108 | ehbond = -342.325510446652 | exstk = -150.493129142445 | ecoaxstk = 0 | edh = 28.6564524206032 | epot = -1246.4712751212 | etot = -967.109089257007
+239400  ekin = 149.624087265012 |  erot = 135.791114118994 | edyn = 285.415201384007 | ebond = 33.824806646434 | eexcv = 0 | estk = -815.230832996969 | ehbond = -360.756723468866 | exstk = -154.64036291662 | ecoaxstk = 0 | edh = 28.1565260065006 | epot = -1268.64658672952 | etot = -983.231385345514
+239500  ekin = 137.114319300798 |  erot = 117.796885900151 | edyn = 254.911205200949 | ebond = 41.3581598058912 | eexcv = 0 | estk = -814.535764153793 | ehbond = -346.776764675276 | exstk = -149.281476729721 | ecoaxstk = 0 | edh = 28.6361601417329 | epot = -1240.59968561117 | etot = -985.688480410216
+239600  ekin = 130.788769693883 |  erot = 139.358678264421 | edyn = 270.147447958304 | ebond = 41.7064361540904 | eexcv = 0 | estk = -824.348343516887 | ehbond = -340.637725312232 | exstk = -135.700134174448 | ecoaxstk = 0 | edh = 28.6212354620809 | epot = -1230.3585313874 | etot = -960.211083429092
+239700  ekin = 127.716205783251 |  erot = 139.956214949093 | edyn = 267.672420732343 | ebond = 45.0185003718025 | eexcv = 0 | estk = -830.356390617108 | ehbond = -329.274030400666 | exstk = -149.780244450115 | ecoaxstk = 0 | edh = 28.6338818167809 | epot = -1235.75828327931 | etot = -968.085862546963
+239800  ekin = 142.173678153391 |  erot = 145.044473288634 | edyn = 287.218151442024 | ebond = 43.6276162721283 | eexcv = 0 | estk = -812.825660482971 | ehbond = -341.694720168131 | exstk = -153.912093507174 | ecoaxstk = 0 | edh = 28.0091385532721 | epot = -1236.79571933288 | etot = -949.577567890851
+239900  ekin = 130.703467574804 |  erot = 106.828549149992 | edyn = 237.532016724797 | ebond = 34.083719985333 | eexcv = 0 | estk = -841.469028219585 | ehbond = -317.775587167219 | exstk = -145.237571167379 | ecoaxstk = 0 | edh = 28.8378477918402 | epot = -1241.56061877701 | etot = -1004.02860205221
+240000  ekin = 128.125972904564 |  erot = 130.391460874219 | edyn = 258.517433778783 | ebond = 45.5444162788495 | eexcv = 0 | estk = -831.138404057458 | ehbond = -336.487074269271 | exstk = -146.688573597504 | ecoaxstk = 0 | edh = 28.6115480511494 | epot = -1240.15808759423 | etot = -981.640653815451
+240100  ekin = 124.377658727184 |  erot = 134.972563015937 | edyn = 259.350221743122 | ebond = 36.9736824601684 | eexcv = 0 | estk = -829.74699077602 | ehbond = -335.416421994192 | exstk = -149.487038702591 | ecoaxstk = 0 | edh = 28.4233375075011 | epot = -1249.25343150513 | etot = -989.903209762012
+240200  ekin = 127.887862717867 |  erot = 121.604702374737 | edyn = 249.492565092604 | ebond = 43.7594154902112 | eexcv = 0 | estk = -813.838963258325 | ehbond = -350.601601168621 | exstk = -142.807129470171 | ecoaxstk = 0 | edh = 28.0379315992777 | epot = -1235.45034680763 | etot = -985.957781715023
+240300  ekin = 142.687782171298 |  erot = 137.323530484524 | edyn = 280.011312655822 | ebond = 30.9382120322304 | eexcv = 0 | estk = -836.810805678598 | ehbond = -324.827368128651 | exstk = -141.878702394558 | ecoaxstk = 0 | edh = 28.3376120704037 | epot = -1244.24105209917 | etot = -964.229739443351
+240400  ekin = 137.6895004992 |  erot = 146.742209957266 | edyn = 284.431710456466 | ebond = 33.1099964593002 | eexcv = 0 | estk = -819.763867105686 | ehbond = -344.55063325556 | exstk = -140.827045516978 | ecoaxstk = 0 | edh = 28.2807841900455 | epot = -1243.75076522888 | etot = -959.319054772413
+240500  ekin = 137.388012529705 |  erot = 147.218765351989 | edyn = 284.606777881694 | ebond = 41.9835923751979 | eexcv = 0 | estk = -831.740958008484 | ehbond = -346.450869074843 | exstk = -140.498932947328 | ecoaxstk = 0 | edh = 28.3763957565847 | epot = -1248.33077189887 | etot = -963.723994017178
+240600  ekin = 131.084364433951 |  erot = 129.88122140155 | edyn = 260.965585835502 | ebond = 46.7787579009837 | eexcv = 0 | estk = -810.778603836438 | ehbond = -330.525517145992 | exstk = -142.887336735043 | ecoaxstk = 0 | edh = 28.5096938162768 | epot = -1208.90300600021 | etot = -947.93742016471
+240700  ekin = 138.615102040868 |  erot = 141.237150099278 | edyn = 279.852252140146 | ebond = 38.964852648836 | eexcv = 0 | estk = -824.444533417869 | ehbond = -343.894687175982 | exstk = -142.616218789335 | ecoaxstk = 0 | edh = 28.4269077898979 | epot = -1243.56367894445 | etot = -963.711426804307
+240800  ekin = 125.743941249685 |  erot = 134.618528795612 | edyn = 260.362470045297 | ebond = 47.616464546337 | eexcv = 0 | estk = -819.357272706057 | ehbond = -347.660965736647 | exstk = -138.100530275634 | ecoaxstk = 0 | edh = 29.0660334916347 | epot = -1228.43627068037 | etot = -968.073800635069
+240900  ekin = 128.004523711371 |  erot = 148.495198794131 | edyn = 276.499722505502 | ebond = 49.0128400402163 | eexcv = 0 | estk = -833.280463298867 | ehbond = -338.968364907602 | exstk = -147.773147334941 | ecoaxstk = 0 | edh = 28.85912415568 | epot = -1242.15001134551 | etot = -965.650288840012
+241000  ekin = 122.16806245893 |  erot = 133.748660113155 | edyn = 255.916722572085 | ebond = 38.4162727513659 | eexcv = 0 | estk = -817.435878040208 | ehbond = -331.266979791556 | exstk = -147.918024244572 | ecoaxstk = 0 | edh = 29.0487034900045 | epot = -1229.15590583496 | etot = -973.23918326288
+241100  ekin = 124.60055579509 |  erot = 127.529027399317 | edyn = 252.129583194407 | ebond = 40.1695257091247 | eexcv = 0 | estk = -810.242184731496 | ehbond = -348.680221703137 | exstk = -144.392643517379 | ecoaxstk = 0 | edh = 28.8779296017985 | epot = -1234.26759464109 | etot = -982.138011446681
+241200  ekin = 125.717221263389 |  erot = 115.91445093497 | edyn = 241.631672198359 | ebond = 45.6899554227449 | eexcv = 0 | estk = -811.781474338425 | ehbond = -347.663716065217 | exstk = -147.357765242571 | ecoaxstk = 0 | edh = 29.2481709427298 | epot = -1231.86482928074 | etot = -990.233157082379
+241300  ekin = 118.407065701839 |  erot = 122.747213313836 | edyn = 241.154279015675 | ebond = 37.8379500973102 | eexcv = 0 | estk = -816.587004264565 | ehbond = -333.524833715614 | exstk = -145.864862320194 | ecoaxstk = 0 | edh = 29.2693148111739 | epot = -1228.86943539189 | etot = -987.715156376214
+241400  ekin = 122.062112928044 |  erot = 125.931571747017 | edyn = 247.993684675062 | ebond = 37.1399099397654 | eexcv = 0 | estk = -821.175465716486 | ehbond = -339.784840347836 | exstk = -147.869830044594 | ecoaxstk = 0 | edh = 29.1341640183355 | epot = -1242.55606215082 | etot = -994.562377475755
+241500  ekin = 129.986240810218 |  erot = 118.406945108292 | edyn = 248.39318591851 | ebond = 36.3107874764928 | eexcv = 0 | estk = -840.341954060804 | ehbond = -321.504795232157 | exstk = -142.803474495863 | ecoaxstk = 0 | edh = 29.6350417397013 | epot = -1238.70439457263 | etot = -990.311208654119
+241600  ekin = 110.180202438713 |  erot = 131.465972454895 | edyn = 241.646174893608 | ebond = 39.2627089356452 | eexcv = 0 | estk = -827.055582402705 | ehbond = -336.794219206638 | exstk = -137.709997100439 | ecoaxstk = 0 | edh = 29.7300809016698 | epot = -1232.56700887247 | etot = -990.920833978858
+241700  ekin = 129.173246707697 |  erot = 119.293656874514 | edyn = 248.466903582211 | ebond = 49.8782427193007 | eexcv = 0 | estk = -820.604172826515 | ehbond = -332.250509573978 | exstk = -152.013370034906 | ecoaxstk = 0 | edh = 29.1232386763388 | epot = -1225.86657103976 | etot = -977.399667457549
+241800  ekin = 115.941312673304 |  erot = 135.729314566876 | edyn = 251.67062724018 | ebond = 41.5495052229674 | eexcv = 0 | estk = -841.180342393109 | ehbond = -323.416717446581 | exstk = -141.611464640553 | ecoaxstk = 0 | edh = 29.0558741230736 | epot = -1235.6031451342 | etot = -983.932517894023
+241900  ekin = 145.826142072004 |  erot = 124.305702039101 | edyn = 270.131844111105 | ebond = 47.9286571035365 | eexcv = 0 | estk = -836.746641817769 | ehbond = -350.636689015683 | exstk = -144.685717000676 | ecoaxstk = 0 | edh = 28.6467204824225 | epot = -1255.49367024817 | etot = -985.361826137064
+242000  ekin = 147.403323423117 |  erot = 147.53008476045 | edyn = 294.933408183567 | ebond = 30.7747988781219 | eexcv = 0 | estk = -830.123209128494 | ehbond = -336.568763575042 | exstk = -144.337870345213 | ecoaxstk = 0 | edh = 28.6958586124532 | epot = -1251.55918555817 | etot = -956.625777374607
+242100  ekin = 126.648488328079 |  erot = 133.529924597819 | edyn = 260.178412925898 | ebond = 48.4458593061565 | eexcv = 0 | estk = -829.183884007698 | ehbond = -327.236277861348 | exstk = -141.763567566347 | ecoaxstk = 0 | edh = 28.63400118632 | epot = -1221.10386894292 | etot = -960.925456017018
+242200  ekin = 132.97249041763 |  erot = 139.234138515345 | edyn = 272.206628932975 | ebond = 41.8272712100393 | eexcv = 0 | estk = -830.724921959627 | ehbond = -334.216993010018 | exstk = -148.281261473122 | ecoaxstk = 0 | edh = 28.3404275683775 | epot = -1243.05547766435 | etot = -970.848848731376
+242300  ekin = 134.470717533707 |  erot = 122.577547073883 | edyn = 257.04826460759 | ebond = 37.8110824777974 | eexcv = 0 | estk = -843.259502305169 | ehbond = -344.521215589193 | exstk = -141.608971460993 | ecoaxstk = 0 | edh = 28.787151896621 | epot = -1262.79145498094 | etot = -1005.74319037335
+242400  ekin = 123.74791322932 |  erot = 126.084473732681 | edyn = 249.832386962001 | ebond = 39.4111712106811 | eexcv = 0 | estk = -841.634042106646 | ehbond = -330.872861804326 | exstk = -137.04062968626 | ecoaxstk = 0 | edh = 29.0120207398062 | epot = -1241.12434164675 | etot = -991.291954684744
+242500  ekin = 145.913416062656 |  erot = 135.163823289994 | edyn = 281.07723935265 | ebond = 37.0906739480341 | eexcv = 0 | estk = -840.607430976301 | ehbond = -333.203970221243 | exstk = -145.566688206455 | ecoaxstk = 0 | edh = 28.5009018328382 | epot = -1253.78651362313 | etot = -972.709274270477
+242600  ekin = 130.260800845284 |  erot = 138.938025819597 | edyn = 269.198826664881 | ebond = 36.6295739650929 | eexcv = 0.427623455933013 | estk = -829.655489235943 | ehbond = -335.511438034216 | exstk = -150.121761989006 | ecoaxstk = 0 | edh = 28.5529548361979 | epot = -1249.67853700194 | etot = -980.47971033706
+242700  ekin = 131.766964631655 |  erot = 141.698175616731 | edyn = 273.465140248386 | ebond = 40.1043677299486 | eexcv = 0 | estk = -835.998980345021 | ehbond = -310.31041182813 | exstk = -158.531205521242 | ecoaxstk = 0 | edh = 28.7818271005793 | epot = -1235.95440286386 | etot = -962.489262615479
+242800  ekin = 127.066029985627 |  erot = 135.285352215053 | edyn = 262.35138220068 | ebond = 36.4442952080002 | eexcv = 0 | estk = -807.063905271712 | ehbond = -315.48312405278 | exstk = -153.183774846394 | ecoaxstk = 0 | edh = 28.5868893849931 | epot = -1210.69961957789 | etot = -948.348237377213
+242900  ekin = 154.40825259282 |  erot = 128.054038784213 | edyn = 282.462291377033 | ebond = 42.4625333960103 | eexcv = 0 | estk = -843.179808052596 | ehbond = -333.541017766945 | exstk = -145.692703375275 | ecoaxstk = 0 | edh = 29.3622873999691 | epot = -1250.58870839884 | etot = -968.126417021802
+243000  ekin = 127.641730251675 |  erot = 121.003481987135 | edyn = 248.64521223881 | ebond = 45.2845213264082 | eexcv = 0 | estk = -836.388689674637 | ehbond = -343.788484319704 | exstk = -143.405153307256 | ecoaxstk = 0 | edh = 29.6197459193489 | epot = -1248.67806005584 | etot = -1000.03284781703
+243100  ekin = 125.895617149838 |  erot = 147.423575314243 | edyn = 273.319192464081 | ebond = 38.0311217795781 | eexcv = 0 | estk = -839.762180441958 | ehbond = -325.656331193996 | exstk = -141.360106611066 | ecoaxstk = 0 | edh = 29.5624371874442 | epot = -1239.18505928 | etot = -965.865866815917
+243200  ekin = 146.707816220359 |  erot = 141.8748236929 | edyn = 288.582639913259 | ebond = 41.4776715012237 | eexcv = 0 | estk = -807.762183244143 | ehbond = -324.889866813109 | exstk = -147.929290153613 | ecoaxstk = 0 | edh = 29.2901269339533 | epot = -1209.81354177569 | etot = -921.230901862428
+243300  ekin = 137.522854587406 |  erot = 135.549536658618 | edyn = 273.072391246024 | ebond = 42.3863480060707 | eexcv = 0 | estk = -819.252069629244 | ehbond = -343.970909330325 | exstk = -135.220639359758 | ecoaxstk = 0 | edh = 29.6533352991538 | epot = -1226.4039350141 | etot = -953.331543768078
+243400  ekin = 126.544550860399 |  erot = 120.468163698286 | edyn = 247.012714558685 | ebond = 44.6754942243979 | eexcv = 0 | estk = -820.001016869876 | ehbond = -337.930823468432 | exstk = -140.057334159164 | ecoaxstk = 0 | edh = 29.8626468260394 | epot = -1223.45103344704 | etot = -976.43831888835
+243500  ekin = 133.372843354284 |  erot = 124.715656651291 | edyn = 258.088500005575 | ebond = 45.038490195089 | eexcv = 0 | estk = -816.359993220547 | ehbond = -321.022163449766 | exstk = -144.972355200016 | ecoaxstk = 0 | edh = 29.861961968945 | epot = -1207.45405970629 | etot = -949.36555970072
+243600  ekin = 132.091318726877 |  erot = 127.15624280937 | edyn = 259.247561536247 | ebond = 43.0434752335092 | eexcv = 0 | estk = -828.554535122116 | ehbond = -315.446987352791 | exstk = -139.448242166475 | ecoaxstk = 0 | edh = 29.7651123384266 | epot = -1210.64117706944 | etot = -951.393615533198
+243700  ekin = 126.455047737979 |  erot = 138.44213073274 | edyn = 264.89717847072 | ebond = 50.3942429569576 | eexcv = 0 | estk = -842.676753193289 | ehbond = -329.608522669912 | exstk = -142.335766696839 | ecoaxstk = 0 | edh = 29.8934537021613 | epot = -1234.33334590092 | etot = -969.436167430203
+243800  ekin = 144.371265400102 |  erot = 147.218340493816 | edyn = 291.589605893917 | ebond = 41.0436291675499 | eexcv = 0 | estk = -838.84792012993 | ehbond = -352.480224283034 | exstk = -141.801314331642 | ecoaxstk = 0 | edh = 30.0779482194801 | epot = -1262.00788135758 | etot = -970.418275463658
+243900  ekin = 127.228620275884 |  erot = 126.70990383659 | edyn = 253.938524112474 | ebond = 48.0337783815411 | eexcv = 0 | estk = -836.387629133361 | ehbond = -335.558234001561 | exstk = -135.525993954866 | ecoaxstk = 0 | edh = 30.5099991585107 | epot = -1228.92807954974 | etot = -974.989555437263
+244000  ekin = 130.451440175651 |  erot = 133.459566782691 | edyn = 263.911006958342 | ebond = 37.8596648773496 | eexcv = 0 | estk = -822.000986887006 | ehbond = -326.866814012598 | exstk = -144.425278770312 | ecoaxstk = 0 | edh = 29.7759765025559 | epot = -1225.65743829001 | etot = -961.746431331669
+244100  ekin = 126.546900800797 |  erot = 129.433812450016 | edyn = 255.980713250813 | ebond = 37.6365082343975 | eexcv = 0.0928411072744923 | estk = -832.008857363531 | ehbond = -345.298310981736 | exstk = -135.791855019226 | ecoaxstk = 0 | edh = 29.3284001024492 | epot = -1246.04127392037 | etot = -990.060560669559
+244200  ekin = 124.243133688943 |  erot = 142.490989132031 | edyn = 266.734122820975 | ebond = 42.2749764227343 | eexcv = 0 | estk = -814.608616856506 | ehbond = -332.186853758881 | exstk = -144.944392146072 | ecoaxstk = 0 | edh = 28.7908766369558 | epot = -1220.67400970177 | etot = -953.939886880794
+244300  ekin = 149.248694209481 |  erot = 134.213299573167 | edyn = 283.461993782648 | ebond = 43.2119753221882 | eexcv = 0 | estk = -811.519571995236 | ehbond = -340.482609637624 | exstk = -152.781397166123 | ecoaxstk = 0 | edh = 28.633105799702 | epot = -1232.93849767709 | etot = -949.476503894444
+244400  ekin = 137.646439459625 |  erot = 143.50524670434 | edyn = 281.151686163965 | ebond = 36.8278205614478 | eexcv = 0 | estk = -795.062835980887 | ehbond = -341.012708242114 | exstk = -142.489198356522 | ecoaxstk = 0 | edh = 29.0831428656126 | epot = -1212.65377915246 | etot = -931.502092988497
+244500  ekin = 130.051012923191 |  erot = 124.444990449234 | edyn = 254.496003372425 | ebond = 45.6042576287828 | eexcv = 0 | estk = -802.853960057258 | ehbond = -336.155069724761 | exstk = -146.358601144649 | ecoaxstk = 0 | edh = 28.6302740488432 | epot = -1211.13309924904 | etot = -956.637095876617
+244600  ekin = 128.707991580611 |  erot = 127.711953031035 | edyn = 256.419944611646 | ebond = 45.759941717992 | eexcv = 0 | estk = -814.758978917247 | ehbond = -328.222422658158 | exstk = -151.845943583723 | ecoaxstk = 0 | edh = 28.3817149669474 | epot = -1220.68568847419 | etot = -964.265743862542
+244700  ekin = 126.848727430229 |  erot = 152.768681441392 | edyn = 279.617408871621 | ebond = 41.3057889537724 | eexcv = 0 | estk = -818.847110815183 | ehbond = -341.453717697365 | exstk = -141.173732787199 | ecoaxstk = 0 | edh = 28.5308116573857 | epot = -1231.63796068859 | etot = -952.020551816968
+244800  ekin = 143.221691951731 |  erot = 118.537433844671 | edyn = 261.759125796402 | ebond = 38.17304551898 | eexcv = 0 | estk = -827.660443731316 | ehbond = -318.1411576304 | exstk = -143.826560640099 | ecoaxstk = 0 | edh = 28.6860734006701 | epot = -1222.76904308217 | etot = -961.009917285764
+244900  ekin = 125.12298369075 |  erot = 128.017757612592 | edyn = 253.140741303343 | ebond = 41.8572664572721 | eexcv = 0 | estk = -810.266989235301 | ehbond = -329.633921255578 | exstk = -142.533258674221 | ecoaxstk = 0 | edh = 29.0186449400085 | epot = -1211.55825776782 | etot = -958.417516464476
+245000  ekin = 137.26646836066 |  erot = 126.008492607019 | edyn = 263.274960967679 | ebond = 44.1886612497385 | eexcv = 0 | estk = -824.995218585761 | ehbond = -323.880486687035 | exstk = -144.278988539032 | ecoaxstk = 0 | edh = 29.277149422153 | epot = -1219.68888313994 | etot = -956.413922172258
+245100  ekin = 127.473250665211 |  erot = 138.359558724891 | edyn = 265.832809390102 | ebond = 47.399366639732 | eexcv = 0 | estk = -822.041863548339 | ehbond = -323.711058473923 | exstk = -138.312720296446 | ecoaxstk = 0 | edh = 29.5664871772654 | epot = -1207.09978850171 | etot = -941.266979111608
+245200  ekin = 123.779157657016 |  erot = 139.690083217975 | edyn = 263.469240874991 | ebond = 57.3489058797584 | eexcv = 0 | estk = -832.610502411345 | ehbond = -345.915626579596 | exstk = -144.095595411827 | ecoaxstk = 0 | edh = 29.5711212239727 | epot = -1235.70169729904 | etot = -972.232456424046
+245300  ekin = 138.318241784984 |  erot = 144.534891016854 | edyn = 282.853132801839 | ebond = 42.3488110766552 | eexcv = 0 | estk = -830.777324155904 | ehbond = -346.930845776918 | exstk = -148.483665644397 | ecoaxstk = 0 | edh = 29.413679543875 | epot = -1254.42934495669 | etot = -971.576212154849
+245400  ekin = 128.932383429789 |  erot = 115.417657014347 | edyn = 244.350040444136 | ebond = 40.8493164320621 | eexcv = 0 | estk = -830.278612675486 | ehbond = -336.003189042364 | exstk = -143.266454963779 | ecoaxstk = 0 | edh = 29.1350228467078 | epot = -1239.56391740286 | etot = -995.213876958723
+245500  ekin = 137.832959891438 |  erot = 140.425432634053 | edyn = 278.258392525491 | ebond = 38.0777337211637 | eexcv = 0 | estk = -829.880589623373 | ehbond = -350.059989715855 | exstk = -139.175179238337 | ecoaxstk = 0 | edh = 28.8925550330002 | epot = -1252.1454698234 | etot = -973.88707729791
+245600  ekin = 134.752335857404 |  erot = 133.413309141565 | edyn = 268.165644998969 | ebond = 40.709314742544 | eexcv = 0 | estk = -834.868986805533 | ehbond = -337.791357143868 | exstk = -143.844079364885 | ecoaxstk = 0 | edh = 29.0763522478019 | epot = -1246.71875632394 | etot = -978.553111324972
+245700  ekin = 129.547981074463 |  erot = 145.157363519772 | edyn = 274.705344594235 | ebond = 35.7427556250651 | eexcv = 0 | estk = -818.041136317201 | ehbond = -331.761311940684 | exstk = -156.181259235953 | ecoaxstk = 0 | edh = 28.7866387446949 | epot = -1241.45431312408 | etot = -966.748968529843
+245800  ekin = 135.338239186286 |  erot = 131.09737076229 | edyn = 266.435609948576 | ebond = 46.8597226600082 | eexcv = 0 | estk = -833.088553831673 | ehbond = -338.793275659554 | exstk = -138.122108819379 | ecoaxstk = 0 | edh = 29.1521580481329 | epot = -1233.99205760247 | etot = -967.55644765389
+245900  ekin = 121.295051602708 |  erot = 138.984047251959 | edyn = 260.279098854667 | ebond = 38.8437007809433 | eexcv = 0 | estk = -839.807500446471 | ehbond = -335.900987232382 | exstk = -142.915777710026 | ecoaxstk = 0 | edh = 28.9212579454029 | epot = -1250.85930666253 | etot = -990.580207807866
+246000  ekin = 133.052632897819 |  erot = 125.471938417929 | edyn = 258.524571315748 | ebond = 34.5621456525423 | eexcv = 0 | estk = -822.634221315473 | ehbond = -349.586666261496 | exstk = -135.814251952363 | ecoaxstk = 0 | edh = 29.1021583564318 | epot = -1244.37083552036 | etot = -985.84626420461
+246100  ekin = 129.004899056207 |  erot = 120.632171118657 | edyn = 249.637070174863 | ebond = 40.9216330612311 | eexcv = 0 | estk = -813.592695565542 | ehbond = -332.474961315563 | exstk = -144.354689655688 | ecoaxstk = 0 | edh = 28.9077366350901 | epot = -1220.59297684047 | etot = -970.955906665608
+246200  ekin = 131.378433744993 |  erot = 142.629393013897 | edyn = 274.00782675889 | ebond = 42.3191383960641 | eexcv = 0 | estk = -846.675724710597 | ehbond = -332.829487064756 | exstk = -139.819882787909 | ecoaxstk = 0 | edh = 29.2228816642464 | epot = -1247.78307450295 | etot = -973.775247744063
+246300  ekin = 120.959201040487 |  erot = 131.559357001798 | edyn = 252.518558042284 | ebond = 33.8190173119292 | eexcv = 0 | estk = -825.339534827452 | ehbond = -323.584945717624 | exstk = -148.21856436703 | ecoaxstk = 0 | edh = 29.0878284584381 | epot = -1234.23619914174 | etot = -981.717641099455
+246400  ekin = 126.045656588044 |  erot = 120.521844230201 | edyn = 246.567500818245 | ebond = 43.8111192219217 | eexcv = 0 | estk = -839.528266565587 | ehbond = -337.925898149484 | exstk = -136.642429866521 | ecoaxstk = 0 | edh = 29.3654497866708 | epot = -1240.920025573 | etot = -994.352524754754
+246500  ekin = 137.926042561693 |  erot = 125.061579907547 | edyn = 262.987622469239 | ebond = 31.7338196491175 | eexcv = 0 | estk = -829.335874042555 | ehbond = -335.756995040775 | exstk = -140.464973164003 | ecoaxstk = 0 | edh = 29.2152881348441 | epot = -1244.60873446337 | etot = -981.621111994132
+246600  ekin = 120.764768042352 |  erot = 125.021507670906 | edyn = 245.786275713258 | ebond = 46.4464808664405 | eexcv = 0 | estk = -828.961997713961 | ehbond = -342.692864135207 | exstk = -149.229108177703 | ecoaxstk = 0 | edh = 29.5433203206904 | epot = -1244.89416883974 | etot = -999.107893126482
+246700  ekin = 128.280066407651 |  erot = 141.471766905385 | edyn = 269.751833313036 | ebond = 43.9571619553665 | eexcv = 0 | estk = -836.065817373037 | ehbond = -347.11127384207 | exstk = -137.527144027285 | ecoaxstk = 0 | edh = 29.5746922236924 | epot = -1247.17238106333 | etot = -977.420547750297
+246800  ekin = 125.795740438668 |  erot = 129.155312915281 | edyn = 254.951053353949 | ebond = 43.1951623218617 | eexcv = 0 | estk = -827.489105272011 | ehbond = -330.095509827524 | exstk = -133.964110098551 | ecoaxstk = 0 | edh = 29.2906422960643 | epot = -1219.06292058016 | etot = -964.111867226211
+246900  ekin = 125.144419153701 |  erot = 159.227644586119 | edyn = 284.372063739821 | ebond = 47.8246360495907 | eexcv = 0 | estk = -825.784941746866 | ehbond = -339.229638744616 | exstk = -143.438358007504 | ecoaxstk = 0 | edh = 28.5614093526991 | epot = -1232.0668930967 | etot = -947.694829356876
+247000  ekin = 131.855631714794 |  erot = 132.007437526101 | edyn = 263.863069240895 | ebond = 45.5678505843931 | eexcv = 0.129916562168753 | estk = -821.494197092007 | ehbond = -334.347468119772 | exstk = -138.883153987828 | ecoaxstk = 0 | edh = 28.4294391988785 | epot = -1220.59761285417 | etot = -956.734543613272
+247100  ekin = 131.547438716265 |  erot = 162.054685823922 | edyn = 293.602124540188 | ebond = 35.9137906533901 | eexcv = 0 | estk = -803.245311318259 | ehbond = -336.672331596942 | exstk = -148.375938003498 | ecoaxstk = 0 | edh = 28.338164146726 | epot = -1224.04162611858 | etot = -930.439501578395
+247200  ekin = 138.298017943576 |  erot = 141.370312964012 | edyn = 279.668330907588 | ebond = 44.1198820753576 | eexcv = 0 | estk = -840.058544133715 | ehbond = -324.129410999329 | exstk = -148.238448818734 | ecoaxstk = 0 | edh = 28.6736357412838 | epot = -1239.63288613514 | etot = -959.964555227549
+247300  ekin = 125.454244294517 |  erot = 155.415945360624 | edyn = 280.870189655141 | ebond = 50.6502923873374 | eexcv = 0 | estk = -817.637677242531 | ehbond = -327.22380753115 | exstk = -141.430837851535 | ecoaxstk = 0 | edh = 28.6751198005221 | epot = -1206.96691043736 | etot = -926.096720782216
+247400  ekin = 138.612999535861 |  erot = 140.616076653991 | edyn = 279.229076189852 | ebond = 50.139150712813 | eexcv = 0 | estk = -835.732085974808 | ehbond = -320.43815491822 | exstk = -143.066007018715 | ecoaxstk = 0 | edh = 28.422444671733 | epot = -1220.6746525272 | etot = -941.445576337345
+247500  ekin = 130.373840434242 |  erot = 131.167792184685 | edyn = 261.541632618927 | ebond = 50.2008681403183 | eexcv = 0 | estk = -812.721156936838 | ehbond = -348.051517413437 | exstk = -140.435588335884 | ecoaxstk = 0 | edh = 28.2826195144193 | epot = -1222.72477503142 | etot = -961.183142412494
+247600  ekin = 129.214596019698 |  erot = 116.759751872711 | edyn = 245.974347892409 | ebond = 32.7727884793097 | eexcv = 0 | estk = -815.848064796248 | ehbond = -327.417946352505 | exstk = -154.798052235091 | ecoaxstk = 0 | edh = 28.1442879466666 | epot = -1237.14698695787 | etot = -991.172639065459
+247700  ekin = 137.095469072494 |  erot = 121.248196977065 | edyn = 258.343666049558 | ebond = 35.2944679648151 | eexcv = 0 | estk = -815.880306646597 | ehbond = -340.376727538546 | exstk = -148.430655713525 | ecoaxstk = 0 | edh = 28.6120898571671 | epot = -1240.78113207669 | etot = -982.437466027128
+247800  ekin = 142.75082524781 |  erot = 134.076797812892 | edyn = 276.827623060702 | ebond = 40.5864157690299 | eexcv = 0 | estk = -815.064807476906 | ehbond = -328.933663842945 | exstk = -146.420073781453 | ecoaxstk = 0 | edh = 28.8936678958221 | epot = -1220.93846143645 | etot = -944.110838375751
+247900  ekin = 124.099123548198 |  erot = 131.397133657373 | edyn = 255.496257205571 | ebond = 49.5343188245462 | eexcv = 0 | estk = -823.711295495788 | ehbond = -354.683759701442 | exstk = -148.604278069617 | ecoaxstk = 0 | edh = 28.3035090374628 | epot = -1249.16150540484 | etot = -993.665248199265
+248000  ekin = 113.43410141231 |  erot = 133.848738334285 | edyn = 247.282839746595 | ebond = 37.4387235345312 | eexcv = 0 | estk = -802.849811159272 | ehbond = -337.342093535592 | exstk = -145.539666966449 | ecoaxstk = 0 | edh = 28.1900120040312 | epot = -1220.10283612275 | etot = -972.819996376155
+248100  ekin = 133.629835547763 |  erot = 118.334596103671 | edyn = 251.964431651435 | ebond = 37.0228710538156 | eexcv = 0 | estk = -842.621847918088 | ehbond = -323.249976105264 | exstk = -145.766962962709 | ecoaxstk = 0 | edh = 28.6301068014541 | epot = -1245.98580913079 | etot = -994.021377479356
+248200  ekin = 126.687160991862 |  erot = 123.823305096921 | edyn = 250.510466088782 | ebond = 48.3055210913674 | eexcv = 0 | estk = -829.027817587665 | ehbond = -335.218145860094 | exstk = -141.810318409689 | ecoaxstk = 0 | edh = 29.1577604840017 | epot = -1228.59300028208 | etot = -978.082534193297
+248300  ekin = 128.27092621802 |  erot = 125.551093020451 | edyn = 253.822019238471 | ebond = 46.8764970121626 | eexcv = 0 | estk = -824.48907174636 | ehbond = -331.20952928251 | exstk = -150.594260423243 | ecoaxstk = 0 | edh = 28.7850627798842 | epot = -1230.63130166007 | etot = -976.809282421596
+248400  ekin = 116.730961072266 |  erot = 131.545932314848 | edyn = 248.276893387114 | ebond = 35.8190949104085 | eexcv = 0 | estk = -809.131247496993 | ehbond = -320.252448491114 | exstk = -143.764882554489 | ecoaxstk = 0 | edh = 28.777745357511 | epot = -1208.55173827468 | etot = -960.274844887563
+248500  ekin = 131.760334536944 |  erot = 122.860135605875 | edyn = 254.620470142819 | ebond = 41.0827623138546 | eexcv = 0 | estk = -830.932081318562 | ehbond = -347.409158605946 | exstk = -147.055047543107 | ecoaxstk = 0 | edh = 28.9698981423304 | epot = -1255.34362701143 | etot = -1000.72315686861
+248600  ekin = 129.804662068538 |  erot = 140.436302906362 | edyn = 270.2409649749 | ebond = 31.4321957244111 | eexcv = 0 | estk = -828.472693585438 | ehbond = -345.131645790017 | exstk = -145.154297931666 | ecoaxstk = 0 | edh = 28.7332482032871 | epot = -1258.59319337942 | etot = -988.352228404522
+248700  ekin = 123.574762004191 |  erot = 139.154449481195 | edyn = 262.729211485386 | ebond = 34.1790165307789 | eexcv = 0 | estk = -813.89841247774 | ehbond = -357.496854569817 | exstk = -144.669056877305 | ecoaxstk = 0 | edh = 28.4195853149419 | epot = -1253.46572207914 | etot = -990.736510593755
+248800  ekin = 137.513828581741 |  erot = 122.047112151606 | edyn = 259.560940733347 | ebond = 50.3777934421294 | eexcv = 0 | estk = -817.907440688178 | ehbond = -342.337610684499 | exstk = -145.421144501635 | ecoaxstk = 0 | edh = 28.3818560008624 | epot = -1226.90654643132 | etot = -967.345605697973
+248900  ekin = 130.07147480314 |  erot = 133.888513922268 | edyn = 263.959988725408 | ebond = 42.2862121103192 | eexcv = 0 | estk = -823.909057694938 | ehbond = -336.130211437525 | exstk = -142.921100484034 | ecoaxstk = 0 | edh = 28.4916137552751 | epot = -1232.1825437509 | etot = -968.222555025495
+249000  ekin = 144.9979134372 |  erot = 137.063073337005 | edyn = 282.060986774205 | ebond = 39.980177029208 | eexcv = 0 | estk = -824.129181623062 | ehbond = -329.594872791441 | exstk = -146.743295422725 | ecoaxstk = 0 | edh = 28.6206614766691 | epot = -1231.86651133135 | etot = -949.805524557146
+249100  ekin = 131.157168700984 |  erot = 127.184995252924 | edyn = 258.342163953909 | ebond = 41.7651665137576 | eexcv = 0 | estk = -810.310523109628 | ehbond = -341.063309322536 | exstk = -152.122056529191 | ecoaxstk = 0 | edh = 28.7347589254761 | epot = -1232.99596352212 | etot = -974.653799568213
+249200  ekin = 130.384978364466 |  erot = 135.176906957999 | edyn = 265.561885322465 | ebond = 56.5106143328593 | eexcv = 0 | estk = -841.244850119446 | ehbond = -325.695666350638 | exstk = -142.168151892726 | ecoaxstk = 0 | edh = 28.6573940733419 | epot = -1223.94065995661 | etot = -958.378774634143
+249300  ekin = 130.717138851601 |  erot = 127.144299577966 | edyn = 257.861438429567 | ebond = 41.7694742381772 | eexcv = 0 | estk = -809.213115074387 | ehbond = -336.604468330763 | exstk = -148.938971866671 | ecoaxstk = 0 | edh = 28.3027922923944 | epot = -1224.68428874125 | etot = -966.822850311683
+249400  ekin = 150.610924097928 |  erot = 123.73667405487 | edyn = 274.347598152798 | ebond = 43.7603653010491 | eexcv = 0 | estk = -822.533627570933 | ehbond = -333.389279458427 | exstk = -148.432671556122 | ecoaxstk = 0 | edh = 28.6213746175442 | epot = -1231.97383866689 | etot = -957.626240514091
+249500  ekin = 141.962889216803 |  erot = 136.849292882681 | edyn = 278.812182099484 | ebond = 47.6502880313268 | eexcv = 0 | estk = -836.338637298946 | ehbond = -349.849170292858 | exstk = -148.041509369905 | ecoaxstk = 0 | edh = 28.7682366235931 | epot = -1257.81079230679 | etot = -978.998610207305
+249600  ekin = 126.850713411666 |  erot = 144.620701144118 | edyn = 271.471414555783 | ebond = 40.1450051112969 | eexcv = 0 | estk = -823.327405530055 | ehbond = -341.798996170522 | exstk = -138.466330443039 | ecoaxstk = 0 | edh = 28.7547094365325 | epot = -1234.69301759579 | etot = -963.221603040004
+249700  ekin = 136.365672412951 |  erot = 146.248687445082 | edyn = 282.614359858033 | ebond = 43.7093324182308 | eexcv = 0 | estk = -817.051812039743 | ehbond = -329.706986641018 | exstk = -154.420905724109 | ecoaxstk = 0 | edh = 28.2477387524608 | epot = -1229.22263323418 | etot = -946.608273376145
+249800  ekin = 129.765353216453 |  erot = 113.937907318542 | edyn = 243.703260534995 | ebond = 44.6175538943489 | eexcv = 0 | estk = -798.197443990104 | ehbond = -345.968146589799 | exstk = -149.215159549953 | ecoaxstk = 0 | edh = 28.2228916218277 | epot = -1220.54030461368 | etot = -976.837044078684
+249900  ekin = 120.431265496751 |  erot = 137.677640822506 | edyn = 258.108906319257 | ebond = 43.3219316860187 | eexcv = 0 | estk = -812.289973938903 | ehbond = -348.44252412353 | exstk = -144.283720992494 | ecoaxstk = 0 | edh = 28.4295766162799 | epot = -1233.26471075263 | etot = -975.155804433371
+250000  ekin = 132.576985429858 |  erot = 122.510238985511 | edyn = 255.08722441537 | ebond = 37.7788853192194 | eexcv = 0 | estk = -819.941624782325 | ehbond = -337.605787459761 | exstk = -146.783936903288 | ecoaxstk = 0 | edh = 28.2311198345568 | epot = -1238.3213439916 | etot = -983.234119576229
+250100  ekin = 121.792293565381 |  erot = 135.863972234843 | edyn = 257.656265800224 | ebond = 40.1639126603968 | eexcv = 0 | estk = -798.73279115301 | ehbond = -356.855529009269 | exstk = -148.453329768393 | ecoaxstk = 0 | edh = 28.1698156724246 | epot = -1235.70792159785 | etot = -978.051655797627
+250200  ekin = 113.323451534605 |  erot = 142.813053194917 | edyn = 256.136504729522 | ebond = 29.3084311541244 | eexcv = 0 | estk = -805.659736619419 | ehbond = -343.514871051481 | exstk = -150.652548437357 | ecoaxstk = 0 | edh = 28.4193181395684 | epot = -1242.09940681456 | etot = -985.962902085042
+250300  ekin = 125.995058052662 |  erot = 138.873044072319 | edyn = 264.868102124981 | ebond = 37.1709303548731 | eexcv = 0 | estk = -825.619285302128 | ehbond = -332.22722471986 | exstk = -153.90431311762 | ecoaxstk = 0 | edh = 27.9293349567338 | epot = -1246.650557828 | etot = -981.782455703019
+250400  ekin = 143.277712640484 |  erot = 128.711816512094 | edyn = 271.989529152578 | ebond = 45.7398697076692 | eexcv = 0 | estk = -798.734626100175 | ehbond = -351.789597145228 | exstk = -140.585249395608 | ecoaxstk = 0 | edh = 27.9038195606617 | epot = -1217.46578337268 | etot = -945.476254220103
+250500  ekin = 120.901641229162 |  erot = 156.171399053652 | edyn = 277.073040282814 | ebond = 40.5132895090068 | eexcv = 0 | estk = -812.438962510016 | ehbond = -353.975801706588 | exstk = -149.508255029604 | ecoaxstk = 0 | edh = 27.7675239265864 | epot = -1247.64220581061 | etot = -970.569165527801
+250600  ekin = 134.756626566388 |  erot = 138.631179483464 | edyn = 273.387806049852 | ebond = 35.4147362838777 | eexcv = 0 | estk = -819.675119965974 | ehbond = -343.137699206459 | exstk = -154.809377890035 | ecoaxstk = 0 | edh = 27.7757951122211 | epot = -1254.43166566637 | etot = -981.043859616518
+250700  ekin = 136.558725204038 |  erot = 138.745955608228 | edyn = 275.304680812265 | ebond = 50.4506612189978 | eexcv = 0 | estk = -812.50859787793 | ehbond = -352.565662596056 | exstk = -152.740583777821 | ecoaxstk = 0 | edh = 27.9434558711029 | epot = -1239.42072716171 | etot = -964.116046349441
+250800  ekin = 117.47237237942 |  erot = 119.126723689554 | edyn = 236.599096068974 | ebond = 38.1685898783077 | eexcv = 0 | estk = -815.033172633914 | ehbond = -329.18587320428 | exstk = -150.672959920894 | ecoaxstk = 0 | edh = 27.9101270782213 | epot = -1228.81328880256 | etot = -992.214192733585
+250900  ekin = 138.519009800224 |  erot = 130.550638742481 | edyn = 269.069648542705 | ebond = 49.3839930344327 | eexcv = 0 | estk = -818.124030442625 | ehbond = -344.994005624776 | exstk = -136.525929100781 | ecoaxstk = 0 | edh = 28.3363580356915 | epot = -1221.92361409806 | etot = -952.853965555353
+251000  ekin = 126.593006623747 |  erot = 131.63392733967 | edyn = 258.226933963417 | ebond = 35.8616701826718 | eexcv = 0 | estk = -797.064914159592 | ehbond = -358.129983063108 | exstk = -145.022388974498 | ecoaxstk = 0 | edh = 28.0570917027277 | epot = -1236.2985243118 | etot = -978.071590348382
+251100  ekin = 133.054465171613 |  erot = 130.765189968748 | edyn = 263.819655140361 | ebond = 42.3565699434954 | eexcv = 0 | estk = -814.215663618556 | ehbond = -324.971228877848 | exstk = -139.623258642458 | ecoaxstk = 0 | edh = 28.6504872201568 | epot = -1207.80309397521 | etot = -943.983438834849
+251200  ekin = 146.191969238256 |  erot = 122.710200431298 | edyn = 268.902169669554 | ebond = 45.7659131525196 | eexcv = 0 | estk = -799.355290247935 | ehbond = -330.869014006274 | exstk = -151.422193324376 | ecoaxstk = 0 | edh = 28.4720223740543 | epot = -1207.40856205201 | etot = -938.506392382457
+251300  ekin = 140.13372049856 |  erot = 125.627672815064 | edyn = 265.761393313624 | ebond = 38.2918869971912 | eexcv = 0 | estk = -816.336422387827 | ehbond = -337.142049276407 | exstk = -149.307728378193 | ecoaxstk = 0 | edh = 28.5846749696969 | epot = -1235.90963807554 | etot = -970.148244761916
+251400  ekin = 123.466003976361 |  erot = 151.757472603278 | edyn = 275.223476579639 | ebond = 35.0987270202254 | eexcv = 0 | estk = -831.139246613551 | ehbond = -329.514829525279 | exstk = -148.109738126931 | ecoaxstk = 0 | edh = 28.7355560242335 | epot = -1244.9295312213 | etot = -969.706054641664
+251500  ekin = 116.389995195155 |  erot = 128.819460618526 | edyn = 245.209455813681 | ebond = 37.8561356250427 | eexcv = 0 | estk = -812.907169184865 | ehbond = -330.786728267059 | exstk = -142.138526145598 | ecoaxstk = 0 | edh = 28.7755398681175 | epot = -1219.20074810436 | etot = -973.991292290681
+251600  ekin = 132.642490553932 |  erot = 150.62175262284 | edyn = 283.264243176772 | ebond = 37.8461040147223 | eexcv = 0 | estk = -813.911409287239 | ehbond = -352.807403548619 | exstk = -146.294155877998 | ecoaxstk = 0 | edh = 28.8390576558417 | epot = -1246.32780704329 | etot = -963.06356386652
+251700  ekin = 134.60796535672 |  erot = 144.570375361414 | edyn = 279.178340718134 | ebond = 34.6574225811508 | eexcv = 0 | estk = -820.968783254241 | ehbond = -349.032066135482 | exstk = -145.532347023781 | ecoaxstk = 0 | edh = 29.2788913885151 | epot = -1251.59688244384 | etot = -972.418541725705
+251800  ekin = 125.497549330848 |  erot = 128.923586195743 | edyn = 254.421135526591 | ebond = 40.0523081037677 | eexcv = 0 | estk = -823.408858300128 | ehbond = -333.177329615679 | exstk = -144.888106704688 | ecoaxstk = 0 | edh = 29.1784376577067 | epot = -1232.24354885902 | etot = -977.822413332431
+251900  ekin = 132.232846519595 |  erot = 127.657195314865 | edyn = 259.89004183446 | ebond = 35.7098136736745 | eexcv = 0 | estk = -830.085677736083 | ehbond = -330.359335479516 | exstk = -141.266265993038 | ecoaxstk = 0 | edh = 28.7372536591673 | epot = -1237.2642118758 | etot = -977.374170041335
+252000  ekin = 125.411931930698 |  erot = 125.706345682265 | edyn = 251.118277612963 | ebond = 44.7011797249939 | eexcv = 0 | estk = -819.629677468976 | ehbond = -347.112762469593 | exstk = -144.111079078568 | ecoaxstk = 0 | edh = 29.1332009346954 | epot = -1237.01913835745 | etot = -985.900860744485
+252100  ekin = 134.590839772988 |  erot = 126.450677856165 | edyn = 261.041517629153 | ebond = 42.6513577308634 | eexcv = 0 | estk = -801.731489570097 | ehbond = -355.87065148046 | exstk = -146.922247376261 | ecoaxstk = 0 | edh = 28.9073770498611 | epot = -1232.96565364609 | etot = -971.92413601694
+252200  ekin = 133.942701130552 |  erot = 130.054615230196 | edyn = 263.997316360748 | ebond = 38.4726621530448 | eexcv = 0 | estk = -824.772569723928 | ehbond = -347.512807039203 | exstk = -143.985906051223 | ecoaxstk = 0 | edh = 28.4240435140216 | epot = -1249.37457714729 | etot = -985.377260786539
+252300  ekin = 136.097420458285 |  erot = 127.749105000232 | edyn = 263.846525458518 | ebond = 52.4527816318081 | eexcv = 0 | estk = -826.401071018144 | ehbond = -350.568663209008 | exstk = -143.673830993909 | ecoaxstk = 0 | edh = 28.7829805184943 | epot = -1239.40780307076 | etot = -975.56127761224
+252400  ekin = 133.229857951725 |  erot = 128.766916313108 | edyn = 261.996774264833 | ebond = 37.9873122486727 | eexcv = 0 | estk = -831.579202724767 | ehbond = -341.964930092483 | exstk = -142.937356022019 | ecoaxstk = 0 | edh = 29.4565386756873 | epot = -1249.03763791491 | etot = -987.040863650076
+252500  ekin = 138.787611090433 |  erot = 112.919784114287 | edyn = 251.70739520472 | ebond = 39.941093803267 | eexcv = 0 | estk = -812.142263128704 | ehbond = -350.092426034634 | exstk = -138.633821429698 | ecoaxstk = 0 | edh = 29.7069817470355 | epot = -1231.22043504273 | etot = -979.513039838013
+252600  ekin = 133.546992280569 |  erot = 124.825267218468 | edyn = 258.372259499037 | ebond = 40.674249756502 | eexcv = 0 | estk = -804.161279310493 | ehbond = -319.617134543091 | exstk = -156.431479396213 | ecoaxstk = 0 | edh = 29.7212405086413 | epot = -1209.81440298465 | etot = -951.442143485616
+252700  ekin = 134.154652920943 |  erot = 131.296540757672 | edyn = 265.451193678615 | ebond = 40.8433346216613 | eexcv = 0 | estk = -826.763225418597 | ehbond = -320.926266974828 | exstk = -136.999959118347 | ecoaxstk = 0 | edh = 29.7218880593471 | epot = -1214.12422883076 | etot = -948.673035152148
+252800  ekin = 129.000612726966 |  erot = 130.056702210215 | edyn = 259.057314937181 | ebond = 51.3968871255004 | eexcv = 0 | estk = -840.835442533872 | ehbond = -334.138739581296 | exstk = -141.889730552267 | ecoaxstk = 0 | edh = 29.9050777600909 | epot = -1235.56194778184 | etot = -976.504632844663
+252900  ekin = 128.357769424871 |  erot = 111.6094601386 | edyn = 239.967229563471 | ebond = 45.1401418983176 | eexcv = 0 | estk = -829.813510474203 | ehbond = -342.930985536727 | exstk = -143.140842090814 | ecoaxstk = 0 | edh = 29.5938817610682 | epot = -1241.15131444236 | etot = -1001.18408487889
+253000  ekin = 145.919622612864 |  erot = 124.003424720584 | edyn = 269.923047333448 | ebond = 37.6793330942612 | eexcv = 0 | estk = -819.86238174537 | ehbond = -351.549572516256 | exstk = -138.830938599146 | ecoaxstk = 0 | edh = 29.4493554277141 | epot = -1243.1142043388 | etot = -973.191157005348
+253100  ekin = 146.058080492557 |  erot = 134.73730600282 | edyn = 280.795386495377 | ebond = 40.7796272875865 | eexcv = 0 | estk = -843.174972531355 | ehbond = -323.284196352959 | exstk = -134.065213961444 | ecoaxstk = 0 | edh = 29.2420324598173 | epot = -1230.50272309836 | etot = -949.707336602978
+253200  ekin = 139.998258090492 |  erot = 131.820851087343 | edyn = 271.819109177835 | ebond = 37.776227687201 | eexcv = 0 | estk = -826.586521010131 | ehbond = -337.368490288689 | exstk = -149.055514551189 | ecoaxstk = 0 | edh = 28.6512231847783 | epot = -1246.58307497803 | etot = -974.763965800194
+253300  ekin = 122.692147800574 |  erot = 112.094019865876 | edyn = 234.78616766645 | ebond = 40.8246501455849 | eexcv = 0 | estk = -817.280345670261 | ehbond = -336.142325874342 | exstk = -145.029054155962 | ecoaxstk = 0 | edh = 28.8252537556258 | epot = -1228.80182179935 | etot = -994.015654132904
+253400  ekin = 122.829181981219 |  erot = 132.155257383184 | edyn = 254.984439364403 | ebond = 52.0450032319583 | eexcv = 0 | estk = -840.690339499262 | ehbond = -340.080263718936 | exstk = -143.102043013725 | ecoaxstk = 0 | edh = 29.0271861000104 | epot = -1242.80045689995 | etot = -987.816017535552
+253500  ekin = 126.024972446526 |  erot = 119.704992690737 | edyn = 245.729965137263 | ebond = 39.344850499384 | eexcv = 0 | estk = -826.130729950541 | ehbond = -325.292113643558 | exstk = -153.822557996671 | ecoaxstk = 0 | edh = 28.8014362713214 | epot = -1237.09911482007 | etot = -991.369149682803
+253600  ekin = 127.925549779631 |  erot = 128.833246521438 | edyn = 256.758796301069 | ebond = 36.7416531082482 | eexcv = 0 | estk = -827.526544663638 | ehbond = -321.668730459682 | exstk = -151.696913272054 | ecoaxstk = 0 | edh = 29.2847043502693 | epot = -1234.86583093686 | etot = -978.107034635786
+253700  ekin = 139.852727920478 |  erot = 127.745927158383 | edyn = 267.598655078861 | ebond = 30.6762404742258 | eexcv = 0 | estk = -827.454336865188 | ehbond = -316.197426372406 | exstk = -139.858497848244 | ecoaxstk = 0 | edh = 29.8358307971082 | epot = -1222.9981898145 | etot = -955.399534735642
+253800  ekin = 127.59433020714 |  erot = 118.751440659272 | edyn = 246.345770866413 | ebond = 46.0457979671257 | eexcv = 0 | estk = -809.167081688289 | ehbond = -337.221916829003 | exstk = -136.641268816709 | ecoaxstk = 0 | edh = 29.5214710094126 | epot = -1207.46299835746 | etot = -961.11722749105
+253900  ekin = 119.874201688605 |  erot = 131.141368439863 | edyn = 251.015570128468 | ebond = 42.7727763402043 | eexcv = 0 | estk = -837.751932766601 | ehbond = -338.583225947978 | exstk = -135.521733909634 | ecoaxstk = 0 | edh = 29.4135437418951 | epot = -1239.67057254211 | etot = -988.655002413645
+254000  ekin = 126.561382339341 |  erot = 123.29952754479 | edyn = 249.860909884132 | ebond = 39.6227407869661 | eexcv = 0 | estk = -839.284513201499 | ehbond = -329.599713096973 | exstk = -133.374232745672 | ecoaxstk = 0 | edh = 29.4866737577645 | epot = -1233.14904449941 | etot = -983.288134615282
+254100  ekin = 114.457728081572 |  erot = 135.276039033803 | edyn = 249.733767115375 | ebond = 39.8099329379588 | eexcv = 0 | estk = -832.464334698488 | ehbond = -333.964502474242 | exstk = -141.240355478904 | ecoaxstk = 0 | edh = 28.9815257350971 | epot = -1238.87773397858 | etot = -989.143966863203
+254200  ekin = 120.294304891682 |  erot = 120.131411457648 | edyn = 240.42571634933 | ebond = 40.6950982904679 | eexcv = 0 | estk = -828.461741544893 | ehbond = -339.662757650315 | exstk = -133.339573579849 | ecoaxstk = 0 | edh = 28.9587654745431 | epot = -1231.81020901005 | etot = -991.384492660716
+254300  ekin = 136.51224939145 |  erot = 150.643398202939 | edyn = 287.155647594389 | ebond = 43.7351889921795 | eexcv = 0 | estk = -831.819536960954 | ehbond = -341.436238327418 | exstk = -149.01759919885 | ecoaxstk = 0 | edh = 28.337496370052 | epot = -1250.20068912499 | etot = -963.045041530602
+254400  ekin = 141.900454085114 |  erot = 134.588154234425 | edyn = 276.488608319539 | ebond = 45.7072471734008 | eexcv = 0 | estk = -831.136191633495 | ehbond = -342.750246530536 | exstk = -141.428540422292 | ecoaxstk = 0 | edh = 28.4860649426797 | epot = -1241.12166647024 | etot = -964.633058150704
+254500  ekin = 131.243421345251 |  erot = 144.717356649496 | edyn = 275.960777994748 | ebond = 39.4955274371271 | eexcv = 0 | estk = -821.35986715316 | ehbond = -317.500579438781 | exstk = -153.606237957923 | ecoaxstk = 0 | edh = 28.3163394271623 | epot = -1224.65481768557 | etot = -948.694039690827
+254600  ekin = 123.158151923353 |  erot = 131.97611130189 | edyn = 255.134263225243 | ebond = 39.4495372651999 | eexcv = 0 | estk = -816.471097675015 | ehbond = -321.642141043072 | exstk = -149.222632334412 | ecoaxstk = 0 | edh = 28.2282209129068 | epot = -1219.65811287439 | etot = -964.52384964915
+254700  ekin = 129.622836739376 |  erot = 141.16656020081 | edyn = 270.789396940186 | ebond = 32.836888540629 | eexcv = 0 | estk = -829.403558232834 | ehbond = -335.203272249821 | exstk = -151.816127957307 | ecoaxstk = 0 | edh = 28.0821138674431 | epot = -1255.50395603189 | etot = -984.714559091703
+254800  ekin = 134.66655463847 |  erot = 145.029110657716 | edyn = 279.695665296186 | ebond = 36.5483991937273 | eexcv = 0 | estk = -826.989713142092 | ehbond = -331.623130324437 | exstk = -149.754286443228 | ecoaxstk = 0 | edh = 28.3798472689466 | epot = -1243.43888344708 | etot = -963.743218150899
+254900  ekin = 124.978062346152 |  erot = 129.055710310633 | edyn = 254.033772656785 | ebond = 40.0628255620942 | eexcv = 0.544076467911974 | estk = -803.284493871663 | ehbond = -360.566964361976 | exstk = -145.933252067138 | ecoaxstk = 0 | edh = 28.9641570428053 | epot = -1240.21365122796 | etot = -986.17987857118
+255000  ekin = 130.696180342666 |  erot = 127.605074509963 | edyn = 258.301254852629 | ebond = 38.5252725244765 | eexcv = 0 | estk = -830.235170828026 | ehbond = -343.745797646833 | exstk = -139.744656967068 | ecoaxstk = 0 | edh = 29.0921927162885 | epot = -1246.10816020116 | etot = -987.806905348533
+255100  ekin = 140.842929984358 |  erot = 137.050760488132 | edyn = 277.893690472489 | ebond = 40.9405605802461 | eexcv = 0 | estk = -824.969658634387 | ehbond = -346.831259412904 | exstk = -142.528379846646 | ecoaxstk = 0 | edh = 29.1709975374747 | epot = -1244.21773977622 | etot = -966.324049303727
+255200  ekin = 122.580516670941 |  erot = 140.957453545999 | edyn = 263.53797021694 | ebond = 48.4113898357277 | eexcv = 0 | estk = -832.233286117621 | ehbond = -327.37482367834 | exstk = -143.512066891042 | ecoaxstk = 0 | edh = 29.0704211450326 | epot = -1225.63836570624 | etot = -962.100395489302
+255300  ekin = 119.340027225023 |  erot = 138.601494415976 | edyn = 257.941521640999 | ebond = 40.0967219638732 | eexcv = 0 | estk = -820.035960587105 | ehbond = -317.109194527403 | exstk = -150.615516309755 | ecoaxstk = 0 | edh = 28.8677006890122 | epot = -1218.79624877138 | etot = -960.854727130379
+255400  ekin = 122.921508650403 |  erot = 131.299135623003 | edyn = 254.220644273406 | ebond = 41.4812068111945 | eexcv = 0 | estk = -820.743562092184 | ehbond = -343.463505349983 | exstk = -145.428272349531 | ecoaxstk = 0 | edh = 29.3340764712351 | epot = -1238.82005650927 | etot = -984.599412235862
+255500  ekin = 118.598269254768 |  erot = 126.521888727281 | edyn = 245.12015798205 | ebond = 40.7809087536 | eexcv = 0 | estk = -822.24223753578 | ehbond = -350.563460396037 | exstk = -147.665180457159 | ecoaxstk = 0 | edh = 29.0808117537431 | epot = -1250.60915788163 | etot = -1005.48899989958
+255600  ekin = 120.908685362643 |  erot = 133.753458852293 | edyn = 254.662144214936 | ebond = 39.6652774970925 | eexcv = 0 | estk = -834.934103332957 | ehbond = -328.955366414521 | exstk = -141.618519914835 | ecoaxstk = 0 | edh = 29.1859752489626 | epot = -1236.65673691626 | etot = -981.994592701322
+255700  ekin = 132.891927745164 |  erot = 143.843506490594 | edyn = 276.735434235758 | ebond = 44.1663054037264 | eexcv = 0 | estk = -820.875336601726 | ehbond = -334.160280810999 | exstk = -146.839432223751 | ecoaxstk = 0 | edh = 29.385469687726 | epot = -1228.32327454502 | etot = -951.587840309265
+255800  ekin = 140.617428876815 |  erot = 132.505203529538 | edyn = 273.122632406353 | ebond = 46.9194469320339 | eexcv = 0 | estk = -803.610547648946 | ehbond = -346.227361303521 | exstk = -142.289645615239 | ecoaxstk = 0 | edh = 28.9968558442072 | epot = -1216.21125179146 | etot = -943.088619385112
+255900  ekin = 151.883191050109 |  erot = 117.337600012017 | edyn = 269.220791062125 | ebond = 46.0197472079974 | eexcv = 0 | estk = -822.000089919397 | ehbond = -336.014575886441 | exstk = -143.542622824047 | ecoaxstk = 0 | edh = 29.564319115499 | epot = -1225.97322230639 | etot = -956.752431244263
+256000  ekin = 129.314921000499 |  erot = 144.050116106835 | edyn = 273.365037107334 | ebond = 39.1496813375905 | eexcv = 0 | estk = -826.851882024515 | ehbond = -336.811302650055 | exstk = -143.911781816934 | ecoaxstk = 0 | edh = 28.878081472544 | epot = -1239.54720368137 | etot = -966.182166574035
+256100  ekin = 111.15277886731 |  erot = 145.477933595664 | edyn = 256.630712462974 | ebond = 33.103371605814 | eexcv = 0 | estk = -823.267761228018 | ehbond = -327.962237056025 | exstk = -133.962750014862 | ecoaxstk = 0 | edh = 29.2046373784591 | epot = -1222.88473931463 | etot = -966.254026851658
+256200  ekin = 140.360488249547 |  erot = 152.24895948692 | edyn = 292.609447736467 | ebond = 37.5200011751033 | eexcv = 0 | estk = -836.124672958604 | ehbond = -325.657341970296 | exstk = -141.144684682171 | ecoaxstk = 0 | edh = 29.3483966516164 | epot = -1236.05830178435 | etot = -943.448854047885
+256300  ekin = 129.724342146662 |  erot = 136.259719586095 | edyn = 265.984061732756 | ebond = 42.1341544098102 | eexcv = 0 | estk = -830.306532885361 | ehbond = -338.040051262874 | exstk = -145.137671570314 | ecoaxstk = 0 | edh = 29.2658052045528 | epot = -1242.08429610419 | etot = -976.10023437143
+256400  ekin = 125.369785917959 |  erot = 144.242880680839 | edyn = 269.612666598797 | ebond = 44.4817556869307 | eexcv = 0 | estk = -849.387127527551 | ehbond = -323.464328057168 | exstk = -145.744728051665 | ecoaxstk = 0 | edh = 29.2733142253696 | epot = -1244.84111372408 | etot = -975.228447125286
+256500  ekin = 142.756105081144 |  erot = 139.016529979849 | edyn = 281.772635060993 | ebond = 40.1945402610137 | eexcv = 0 | estk = -835.523734712023 | ehbond = -330.390481655226 | exstk = -144.857736365487 | ecoaxstk = 0 | edh = 28.981062722845 | epot = -1241.59634974888 | etot = -959.823714687885
+256600  ekin = 130.055309641768 |  erot = 141.491063775685 | edyn = 271.546373417453 | ebond = 37.4901062456396 | eexcv = 0 | estk = -823.285121331249 | ehbond = -325.157935321832 | exstk = -143.534566651019 | ecoaxstk = 0 | edh = 29.0314160187656 | epot = -1225.45610103969 | etot = -953.909727622242
+256700  ekin = 134.17059836965 |  erot = 122.04846512116 | edyn = 256.21906349081 | ebond = 35.4596756661504 | eexcv = 0 | estk = -835.505264585513 | ehbond = -351.673833893097 | exstk = -142.661447510812 | ecoaxstk = 0 | edh = 28.7278263836838 | epot = -1265.65304393959 | etot = -1009.43398044878
+256800  ekin = 126.675581688799 |  erot = 120.745120233066 | edyn = 247.420701921865 | ebond = 38.2357832011979 | eexcv = 0 | estk = -811.897818939441 | ehbond = -355.04228669156 | exstk = -151.952428591854 | ecoaxstk = 0 | edh = 28.1344253505693 | epot = -1252.52232567109 | etot = -1005.10162374922
+256900  ekin = 119.627742522353 |  erot = 127.281478206185 | edyn = 246.909220728537 | ebond = 37.7498122712371 | eexcv = 0.310710646087167 | estk = -815.609797409839 | ehbond = -353.140292154114 | exstk = -145.436367034871 | ecoaxstk = 0 | edh = 28.2228028215524 | epot = -1247.90313085995 | etot = -1000.99391013141
+257000  ekin = 128.200346299638 |  erot = 118.542750383901 | edyn = 246.743096683539 | ebond = 36.6352257278637 | eexcv = 0 | estk = -844.440811975494 | ehbond = -348.86243176275 | exstk = -147.631026751778 | ecoaxstk = 0 | edh = 28.9807054531719 | epot = -1275.31833930899 | etot = -1028.57524262545
+257100  ekin = 136.948257346917 |  erot = 114.899118934989 | edyn = 251.847376281905 | ebond = 35.461889690948 | eexcv = 0 | estk = -829.998301611023 | ehbond = -341.623251502035 | exstk = -146.248460004777 | ecoaxstk = 0 | edh = 29.0376564621139 | epot = -1253.37046696477 | etot = -1001.52309068287
+257200  ekin = 129.132146314723 |  erot = 129.696021964882 | edyn = 258.828168279605 | ebond = 40.9290417614278 | eexcv = 0 | estk = -838.302296216897 | ehbond = -337.284528907333 | exstk = -134.202891799793 | ecoaxstk = 0 | edh = 29.0674131296523 | epot = -1239.79326203294 | etot = -980.965093753338
+257300  ekin = 134.095996462999 |  erot = 127.912582653078 | edyn = 262.008579116078 | ebond = 45.020097108016 | eexcv = 0 | estk = -815.42316086496 | ehbond = -358.323069153171 | exstk = -145.672406326077 | ecoaxstk = 0 | edh = 28.9185984330049 | epot = -1245.47994080319 | etot = -983.471361687108
+257400  ekin = 134.923931222172 |  erot = 129.675771815789 | edyn = 264.599703037961 | ebond = 38.6321795345989 | eexcv = 0 | estk = -825.906599455426 | ehbond = -343.636084450414 | exstk = -154.395740211119 | ecoaxstk = 0 | edh = 28.5257104435113 | epot = -1256.78053413885 | etot = -992.180831100888
+257500  ekin = 126.321537380136 |  erot = 130.657721868321 | edyn = 256.979259248458 | ebond = 42.9362365407534 | eexcv = 0 | estk = -807.214450983001 | ehbond = -334.97940000056 | exstk = -144.249561471262 | ecoaxstk = 0 | edh = 28.9663124198197 | epot = -1214.54086349425 | etot = -957.561604245792
+257600  ekin = 124.644214592897 |  erot = 113.227492225518 | edyn = 237.871706818415 | ebond = 42.8312390635474 | eexcv = 0 | estk = -822.203001803463 | ehbond = -334.642075187805 | exstk = -140.788827860106 | ecoaxstk = 0 | edh = 28.6748796343933 | epot = -1226.12778615343 | etot = -988.256079335018
+257700  ekin = 130.083304881371 |  erot = 122.310005052103 | edyn = 252.393309933474 | ebond = 36.8748585704957 | eexcv = 0 | estk = -817.915420081655 | ehbond = -338.88604220985 | exstk = -147.822864437509 | ecoaxstk = 0 | edh = 28.3711424836116 | epot = -1239.37832567491 | etot = -986.985015741433
+257800  ekin = 116.097964840111 |  erot = 141.250060826855 | edyn = 257.348025666965 | ebond = 36.9724416172031 | eexcv = 0 | estk = -826.201102737755 | ehbond = -332.762492538411 | exstk = -146.918419629962 | ecoaxstk = 0 | edh = 28.8005106163328 | epot = -1240.10906267259 | etot = -982.761037005625
+257900  ekin = 133.470894744543 |  erot = 133.881460525014 | edyn = 267.352355269557 | ebond = 44.7159301407765 | eexcv = 0 | estk = -833.696842585513 | ehbond = -340.784091495242 | exstk = -154.679197303266 | ecoaxstk = 0 | edh = 28.4621234148307 | epot = -1255.98207782841 | etot = -988.629722558857
+258000  ekin = 141.231949533378 |  erot = 146.963724747701 | edyn = 288.195674281079 | ebond = 40.1075470997167 | eexcv = 0 | estk = -824.10825119175 | ehbond = -340.431671300327 | exstk = -154.561015557279 | ecoaxstk = 0 | edh = 28.5961216809631 | epot = -1250.39726926868 | etot = -962.201594987598
+258100  ekin = 113.530583056141 |  erot = 137.683801583762 | edyn = 251.214384639903 | ebond = 43.6438784413324 | eexcv = 0 | estk = -834.213502723393 | ehbond = -330.212672021883 | exstk = -148.679092268748 | ecoaxstk = 0 | edh = 28.9979437331941 | epot = -1240.4634448395 | etot = -989.249060199596
+258200  ekin = 130.577878360341 |  erot = 143.433943072978 | edyn = 274.011821433319 | ebond = 45.564898871502 | eexcv = 0 | estk = -824.593177553387 | ehbond = -342.243081558987 | exstk = -138.658504658669 | ecoaxstk = 0 | edh = 29.0077280141806 | epot = -1230.92213688536 | etot = -956.910315452042
+258300  ekin = 128.939566795549 |  erot = 141.645950119789 | edyn = 270.585516915338 | ebond = 55.8054949891734 | eexcv = 0 | estk = -824.708202677382 | ehbond = -343.610372917684 | exstk = -146.353760929395 | ecoaxstk = 0 | edh = 28.6609574683389 | epot = -1230.20588406695 | etot = -959.620367151611
+258400  ekin = 106.494577463192 |  erot = 148.764286895465 | edyn = 255.258864358657 | ebond = 52.2186516026687 | eexcv = 0 | estk = -818.502409966882 | ehbond = -329.828433694086 | exstk = -147.787109231782 | ecoaxstk = 0 | edh = 28.7685804449432 | epot = -1215.13072084514 | etot = -959.871856486481
+258500  ekin = 132.202063156097 |  erot = 134.09387173372 | edyn = 266.295934889817 | ebond = 49.8123510521206 | eexcv = 0 | estk = -823.317980378865 | ehbond = -348.992281610135 | exstk = -148.246901355722 | ecoaxstk = 0 | edh = 28.7028446161045 | epot = -1242.0419676765 | etot = -975.74603278668
+258600  ekin = 127.182727803065 |  erot = 132.753651744329 | edyn = 259.936379547394 | ebond = 37.332594608074 | eexcv = 0 | estk = -818.605638375361 | ehbond = -331.405786019114 | exstk = -148.17261392406 | ecoaxstk = 0 | edh = 28.7123156207244 | epot = -1232.13912808974 | etot = -972.202748542343
+258700  ekin = 130.635811785106 |  erot = 123.15097071633 | edyn = 253.786782501436 | ebond = 39.1666926780259 | eexcv = 0 | estk = -835.709092971764 | ehbond = -325.772800690694 | exstk = -146.114751292429 | ecoaxstk = 0 | edh = 28.3969880387517 | epot = -1240.03296423811 | etot = -986.246181736674
+258800  ekin = 145.469117590982 |  erot = 130.057201983735 | edyn = 275.526319574717 | ebond = 41.8753428430799 | eexcv = 0 | estk = -812.517069304024 | ehbond = -340.374505283125 | exstk = -152.923108042086 | ecoaxstk = 0 | edh = 27.9039451171041 | epot = -1236.03539466905 | etot = -960.509075094335
+258900  ekin = 127.000083830048 |  erot = 143.555864678002 | edyn = 270.55594850805 | ebond = 36.4570059909189 | eexcv = 0 | estk = -812.947389290105 | ehbond = -329.927482123467 | exstk = -143.005955492571 | ecoaxstk = 0 | edh = 28.1511268050472 | epot = -1221.27269411018 | etot = -950.716745602128
+259000  ekin = 141.351794360834 |  erot = 129.921617631094 | edyn = 271.273411991928 | ebond = 40.7420932443609 | eexcv = 0 | estk = -811.891825827748 | ehbond = -340.391004057044 | exstk = -147.685408368387 | ecoaxstk = 0 | edh = 28.2031624574515 | epot = -1231.02298255137 | etot = -959.749570559439
+259100  ekin = 142.144996590995 |  erot = 127.264429680078 | edyn = 269.409426271073 | ebond = 38.5880854813536 | eexcv = 0 | estk = -800.294121798322 | ehbond = -343.861641682343 | exstk = -147.796010256406 | ecoaxstk = 0 | edh = 27.9068164298629 | epot = -1225.45687182585 | etot = -956.047445554781
+259200  ekin = 134.067028489363 |  erot = 131.621228840284 | edyn = 265.688257329646 | ebond = 42.2581149779612 | eexcv = 0 | estk = -822.653160296602 | ehbond = -343.535606929747 | exstk = -152.314264938796 | ecoaxstk = 0 | edh = 27.8054874534047 | epot = -1248.43942973378 | etot = -982.751172404132
+259300  ekin = 121.418189064579 |  erot = 141.828103019672 | edyn = 263.246292084251 | ebond = 42.5604237762844 | eexcv = 0 | estk = -810.505859034684 | ehbond = -350.658349394284 | exstk = -144.186543802719 | ecoaxstk = 0 | edh = 28.3681229805173 | epot = -1234.42220547489 | etot = -971.175913390634
+259400  ekin = 135.005566693428 |  erot = 149.893100102068 | edyn = 284.898666795496 | ebond = 39.5141980204268 | eexcv = 0.192567040521747 | estk = -824.641822589342 | ehbond = -347.401020484886 | exstk = -148.953277698134 | ecoaxstk = 0 | edh = 28.6405330636615 | epot = -1252.64882264775 | etot = -967.750155852257
+259500  ekin = 123.537190986085 |  erot = 123.661495494377 | edyn = 247.198686480462 | ebond = 42.1634507328647 | eexcv = 0 | estk = -823.920654816223 | ehbond = -334.282939055621 | exstk = -148.899599115907 | ecoaxstk = 0 | edh = 28.4149086470678 | epot = -1236.52483360782 | etot = -989.326147127357
+259600  ekin = 116.894985681746 |  erot = 130.121926587876 | edyn = 247.016912269622 | ebond = 54.7148913890255 | eexcv = 0 | estk = -800.322503012171 | ehbond = -353.42414559722 | exstk = -152.471533643205 | ecoaxstk = 0 | edh = 28.3100686424917 | epot = -1223.19322222108 | etot = -976.176309951457
+259700  ekin = 134.90370884847 |  erot = 132.348483449825 | edyn = 267.252192298294 | ebond = 35.9203072766689 | eexcv = 0 | estk = -804.246341744719 | ehbond = -334.095033159794 | exstk = -154.556728512684 | ecoaxstk = 0 | edh = 28.7109908915837 | epot = -1228.26680524894 | etot = -961.01461295065
+259800  ekin = 142.071044462956 |  erot = 134.413452736734 | edyn = 276.48449719969 | ebond = 37.5707014025715 | eexcv = 0 | estk = -817.557968005707 | ehbond = -313.952970149378 | exstk = -154.115449093597 | ecoaxstk = 0 | edh = 28.836187293111 | epot = -1219.219498553 | etot = -942.735001353309
+259900  ekin = 137.892105751947 |  erot = 144.399687764837 | edyn = 282.291793516784 | ebond = 42.3728684919535 | eexcv = 0 | estk = -810.710226228878 | ehbond = -328.238241636801 | exstk = -151.426917512025 | ecoaxstk = 0 | edh = 29.5918072832686 | epot = -1218.41070960248 | etot = -936.118916085699
+260000  ekin = 123.993994526284 |  erot = 145.175141687769 | edyn = 269.169136214053 | ebond = 46.9353027498353 | eexcv = 0 | estk = -785.504740221734 | ehbond = -328.316029058482 | exstk = -151.800616503171 | ecoaxstk = 0 | edh = 28.7871638440734 | epot = -1189.89891918948 | etot = -920.729782975425
+260100  ekin = 142.293803165357 |  erot = 147.39744705635 | edyn = 289.691250221707 | ebond = 38.7135399494422 | eexcv = 0 | estk = -807.459478160222 | ehbond = -341.433251011128 | exstk = -151.286676489943 | ecoaxstk = 0 | edh = 28.498526115472 | epot = -1232.96733959638 | etot = -943.276089374672
+260200  ekin = 132.058150265277 |  erot = 133.869119742973 | edyn = 265.927270008251 | ebond = 42.5186773442849 | eexcv = 0 | estk = -832.818665091206 | ehbond = -312.59516013783 | exstk = -149.251731140215 | ecoaxstk = 0 | edh = 28.3258069087176 | epot = -1223.82107211625 | etot = -957.893802107998
+260300  ekin = 135.011222495047 |  erot = 131.897079764594 | edyn = 266.908302259641 | ebond = 36.2045769619095 | eexcv = 0 | estk = -834.592861454281 | ehbond = -324.699378013181 | exstk = -156.177994359121 | ecoaxstk = 0 | edh = 28.4077994427923 | epot = -1250.85785742188 | etot = -983.949555162239
+260400  ekin = 136.523084616496 |  erot = 130.026807362767 | edyn = 266.549891979263 | ebond = 41.6226046726876 | eexcv = 0 | estk = -785.317294664548 | ehbond = -356.871276826378 | exstk = -148.495598948838 | ecoaxstk = 0 | edh = 28.6267656402027 | epot = -1220.43480012687 | etot = -953.884908147611
+260500  ekin = 141.410074330586 |  erot = 127.60589611381 | edyn = 269.015970444396 | ebond = 35.3364493055557 | eexcv = 0 | estk = -812.071095366952 | ehbond = -348.785586880461 | exstk = -138.298290050444 | ecoaxstk = 0 | edh = 29.0811772470166 | epot = -1234.73734574528 | etot = -965.721375300888
+260600  ekin = 143.476995523552 |  erot = 130.013378810203 | edyn = 273.490374333754 | ebond = 34.6399109450277 | eexcv = 0 | estk = -817.627716842435 | ehbond = -344.071260195591 | exstk = -156.463303126547 | ecoaxstk = 0 | edh = 28.6530172109171 | epot = -1254.86935200863 | etot = -981.378977674874
+260700  ekin = 147.86858474662 |  erot = 129.802270435465 | edyn = 277.670855182085 | ebond = 37.3816049034804 | eexcv = 0 | estk = -809.268172590269 | ehbond = -349.406654339474 | exstk = -152.025343770153 | ecoaxstk = 0 | edh = 28.5189615841443 | epot = -1244.79960421227 | etot = -967.128749030185
+260800  ekin = 144.495999112734 |  erot = 133.058857801953 | edyn = 277.554856914686 | ebond = 42.9812276017184 | eexcv = 0 | estk = -808.09338742643 | ehbond = -336.673458171475 | exstk = -149.337318205171 | ecoaxstk = 0 | edh = 28.5736160235769 | epot = -1222.54932017778 | etot = -944.994463263095
+260900  ekin = 127.343184404532 |  erot = 130.524919006717 | edyn = 257.86810341125 | ebond = 45.2607945378903 | eexcv = 0 | estk = -816.80615836464 | ehbond = -321.895708058637 | exstk = -142.785913370579 | ecoaxstk = 0 | edh = 28.5787987216126 | epot = -1207.64818653435 | etot = -949.780083123104
+261000  ekin = 131.129788577233 |  erot = 118.437993452134 | edyn = 249.567782029367 | ebond = 42.1513288134751 | eexcv = 0 | estk = -811.471239728032 | ehbond = -339.47255237765 | exstk = -148.765869404584 | ecoaxstk = 0 | edh = 28.1479999930604 | epot = -1229.41033270373 | etot = -979.842550674363
+261100  ekin = 135.115633704969 |  erot = 130.095872348755 | edyn = 265.211506053724 | ebond = 36.1124696589541 | eexcv = 0 | estk = -828.347679594465 | ehbond = -341.720775236373 | exstk = -142.214142645902 | ecoaxstk = 0 | edh = 28.4529652574771 | epot = -1247.71716256031 | etot = -982.505656506586
+261200  ekin = 146.802118643556 |  erot = 140.312268309098 | edyn = 287.114386952654 | ebond = 41.4974307454901 | eexcv = 0 | estk = -832.899865323658 | ehbond = -331.398435535621 | exstk = -141.908689268809 | ecoaxstk = 0 | edh = 28.3848932006695 | epot = -1236.32466618193 | etot = -949.210279229275
+261300  ekin = 136.008571690822 |  erot = 130.007207302778 | edyn = 266.015778993601 | ebond = 39.5297339759694 | eexcv = 0 | estk = -810.979926621367 | ehbond = -345.479625367479 | exstk = -140.866438177422 | ecoaxstk = 0 | edh = 28.4945352736922 | epot = -1229.30172091661 | etot = -963.285941923006
+261400  ekin = 131.682948261487 |  erot = 119.724026983155 | edyn = 251.406975244642 | ebond = 39.561011903352 | eexcv = 0 | estk = -833.626626293558 | ehbond = -326.662292231389 | exstk = -142.289381360297 | ecoaxstk = 0 | edh = 28.851391396066 | epot = -1234.16589658583 | etot = -982.758921341184
+261500  ekin = 125.694596413112 |  erot = 132.071541599439 | edyn = 257.766138012551 | ebond = 44.6095830504285 | eexcv = 0 | estk = -809.50923846477 | ehbond = -364.386866671216 | exstk = -135.69242682785 | ecoaxstk = 0 | edh = 28.6774421560172 | epot = -1236.30150675739 | etot = -978.53536874484
+261600  ekin = 134.458229613113 |  erot = 130.404116399365 | edyn = 264.862346012479 | ebond = 43.4475856262134 | eexcv = 0 | estk = -817.78761445105 | ehbond = -332.224426137151 | exstk = -145.184748194761 | ecoaxstk = 0 | edh = 28.7966038692679 | epot = -1222.95259928748 | etot = -958.090253275002
+261700  ekin = 129.307996411724 |  erot = 139.250250055628 | edyn = 268.558246467352 | ebond = 42.1674650254528 | eexcv = 0 | estk = -829.656057046855 | ehbond = -329.322072305488 | exstk = -136.754225722067 | ecoaxstk = 0 | edh = 29.4414700072566 | epot = -1224.1234200417 | etot = -955.565173574349
+261800  ekin = 139.851310577195 |  erot = 123.632955208617 | edyn = 263.484265785812 | ebond = 50.1150245366286 | eexcv = 0 | estk = -847.2335184034 | ehbond = -329.227833329008 | exstk = -146.466690182681 | ecoaxstk = 0 | edh = 29.0691062023028 | epot = -1243.74391117616 | etot = -980.259645390346
+261900  ekin = 129.435522335397 |  erot = 124.693876208921 | edyn = 254.129398544318 | ebond = 38.209291165255 | eexcv = 0 | estk = -847.415411964523 | ehbond = -324.092721443415 | exstk = -132.772520177256 | ecoaxstk = 0 | edh = 29.1696261398681 | epot = -1236.90173628007 | etot = -982.772337735753
+262000  ekin = 143.194527378091 |  erot = 122.979070026664 | edyn = 266.173597404755 | ebond = 47.0587317368526 | eexcv = 0 | estk = -841.623873494919 | ehbond = -319.875302710903 | exstk = -148.024398053895 | ecoaxstk = 0 | edh = 29.0779509430221 | epot = -1233.38689157984 | etot = -967.213294175087
+262100  ekin = 132.392936512562 |  erot = 115.959500917043 | edyn = 248.352437429604 | ebond = 37.3148614451646 | eexcv = 0 | estk = -810.058049976403 | ehbond = -315.079716831659 | exstk = -151.020500927324 | ecoaxstk = 0 | edh = 29.2819032586147 | epot = -1209.56150303161 | etot = -961.209065602003
+262200  ekin = 151.891821299382 |  erot = 132.50431648771 | edyn = 284.396137787092 | ebond = 41.7951099772578 | eexcv = 0 | estk = -818.772073179339 | ehbond = -334.819452792958 | exstk = -145.231356596611 | ecoaxstk = 0 | edh = 29.2050111872818 | epot = -1227.82276140437 | etot = -943.426623617276
+262300  ekin = 122.980258950428 |  erot = 133.673217515416 | edyn = 256.653476465844 | ebond = 35.7951585213202 | eexcv = 0 | estk = -819.300192030216 | ehbond = -308.049674002137 | exstk = -148.448875470995 | ecoaxstk = 0 | edh = 29.0836096079063 | epot = -1210.91997337412 | etot = -954.266496908278
+262400  ekin = 120.667482026773 |  erot = 130.106576547169 | edyn = 250.774058573942 | ebond = 38.5645925067461 | eexcv = 0 | estk = -830.459599838506 | ehbond = -316.536340239437 | exstk = -153.611905448373 | ecoaxstk = 0 | edh = 28.6709931532143 | epot = -1233.37225986636 | etot = -982.598201292414
+262500  ekin = 126.534432638121 |  erot = 148.083599204565 | edyn = 274.618031842686 | ebond = 41.5402556971256 | eexcv = 0 | estk = -830.225016558341 | ehbond = -328.775257303262 | exstk = -151.531896764852 | ecoaxstk = 0 | edh = 28.7410893816527 | epot = -1240.25082554768 | etot = -965.632793704992
+262600  ekin = 133.583221145478 |  erot = 108.036763640377 | edyn = 241.619984785855 | ebond = 38.6134926100425 | eexcv = 0 | estk = -821.035741674314 | ehbond = -336.18386964745 | exstk = -140.81341156057 | ecoaxstk = 0 | edh = 29.102772109761 | epot = -1230.31675816253 | etot = -988.696773376676
+262700  ekin = 124.739945507001 |  erot = 131.025228953917 | edyn = 255.765174460918 | ebond = 44.2516156918483 | eexcv = 0 | estk = -826.218389482606 | ehbond = -331.878146857804 | exstk = -151.407157889689 | ecoaxstk = 0 | edh = 28.9522941940213 | epot = -1236.29978434423 | etot = -980.534609883311
+262800  ekin = 127.907287355917 |  erot = 137.043420372543 | edyn = 264.95070772846 | ebond = 42.9322586412687 | eexcv = 0 | estk = -816.810276124928 | ehbond = -335.647669507247 | exstk = -142.077091613737 | ecoaxstk = 0 | edh = 28.6413693000399 | epot = -1222.9614093046 | etot = -958.010701576143
+262900  ekin = 133.241866586163 |  erot = 130.586278242665 | edyn = 263.828144828828 | ebond = 42.349504453684 | eexcv = 0 | estk = -819.232041848338 | ehbond = -339.34491618288 | exstk = -145.074696636239 | ecoaxstk = 0 | edh = 29.1293275069838 | epot = -1232.17282270679 | etot = -968.34467787796
+263000  ekin = 142.624054621643 |  erot = 140.304314717083 | edyn = 282.928369338726 | ebond = 36.4955936939731 | eexcv = 0 | estk = -811.639644167954 | ehbond = -346.271032495785 | exstk = -142.240421228789 | ecoaxstk = 0 | edh = 29.3278253864644 | epot = -1234.32767881209 | etot = -951.399309473365
+263100  ekin = 123.553895162044 |  erot = 129.123119809467 | edyn = 252.677014971511 | ebond = 42.2700159923368 | eexcv = 0 | estk = -815.939691957909 | ehbond = -325.10867380405 | exstk = -147.997799373698 | ecoaxstk = 0 | edh = 29.2250203663612 | epot = -1217.55112877696 | etot = -964.874113805448
+263200  ekin = 132.594665687756 |  erot = 132.956261577543 | edyn = 265.550927265299 | ebond = 39.011886416712 | eexcv = 0 | estk = -811.453071040211 | ehbond = -330.107067786891 | exstk = -153.063327197158 | ecoaxstk = 0 | edh = 29.6766593401509 | epot = -1225.9349202674 | etot = -960.383993002098
+263300  ekin = 120.676760397523 |  erot = 132.515286999855 | edyn = 253.192047397379 | ebond = 42.8695923299311 | eexcv = 0 | estk = -803.614051528276 | ehbond = -334.614827834694 | exstk = -153.492424483662 | ecoaxstk = 0 | edh = 29.4695064031381 | epot = -1219.38220511356 | etot = -966.190157716185
+263400  ekin = 145.578996871474 |  erot = 131.396118156766 | edyn = 276.97511502824 | ebond = 46.5862497773994 | eexcv = 0 | estk = -830.690299034409 | ehbond = -321.538948800024 | exstk = -147.450659022135 | ecoaxstk = 0 | edh = 29.8592713221393 | epot = -1223.23438575703 | etot = -946.259270728789
+263500  ekin = 137.546562762376 |  erot = 131.19738907698 | edyn = 268.743951839356 | ebond = 41.1545552900792 | eexcv = 0 | estk = -827.133404368165 | ehbond = -339.065537892687 | exstk = -134.032078151804 | ecoaxstk = 0 | edh = 30.0284034544817 | epot = -1229.0480616681 | etot = -960.30410982874
+263600  ekin = 130.213600802615 |  erot = 123.080072276086 | edyn = 253.293673078702 | ebond = 44.3863436487022 | eexcv = 0 | estk = -823.592380877735 | ehbond = -321.561245047798 | exstk = -145.843686607765 | ecoaxstk = 0 | edh = 30.6948471124096 | epot = -1215.91612177219 | etot = -962.622448693485
+263700  ekin = 123.182710715637 |  erot = 118.09364307818 | edyn = 241.276353793816 | ebond = 42.0118122781409 | eexcv = 0 | estk = -826.592434646514 | ehbond = -319.478992505014 | exstk = -133.789885811676 | ecoaxstk = 0 | edh = 30.9431325341796 | epot = -1206.90636815088 | etot = -965.630014357067
+263800  ekin = 112.879959036725 |  erot = 124.749367556941 | edyn = 237.629326593666 | ebond = 40.354188126672 | eexcv = 0 | estk = -826.889499335375 | ehbond = -338.959288064923 | exstk = -134.832902681632 | ecoaxstk = 0 | edh = 30.6883617727383 | epot = -1229.63914018252 | etot = -992.009813588853
+263900  ekin = 134.319063578978 |  erot = 116.216712034854 | edyn = 250.535775613832 | ebond = 36.5170963295663 | eexcv = 0 | estk = -811.662199953571 | ehbond = -347.167459104485 | exstk = -139.144974846845 | ecoaxstk = 0 | edh = 29.7619609218407 | epot = -1231.69557665349 | etot = -981.159801039663
+264000  ekin = 135.986823230987 |  erot = 143.662926344989 | edyn = 279.649749575976 | ebond = 38.2206608792333 | eexcv = 0 | estk = -816.473189751516 | ehbond = -344.684217527036 | exstk = -139.150064844679 | ecoaxstk = 0 | edh = 29.8222065006016 | epot = -1232.2646047434 | etot = -952.61485516742
+264100  ekin = 126.090641483362 |  erot = 161.547258795741 | edyn = 287.637900279103 | ebond = 42.7928916058488 | eexcv = 0 | estk = -816.962167804264 | ehbond = -318.820282708819 | exstk = -143.960055529081 | ecoaxstk = 0 | edh = 29.9338849915513 | epot = -1207.01572944476 | etot = -919.377829165661
+264200  ekin = 153.834826753961 |  erot = 131.593802419936 | edyn = 285.428629173897 | ebond = 31.3946244206426 | eexcv = 0 | estk = -842.75255433887 | ehbond = -333.775327012711 | exstk = -145.252405661588 | ecoaxstk = 0 | edh = 29.9340948886186 | epot = -1260.45156770391 | etot = -975.022938530011
+264300  ekin = 116.09072684324 |  erot = 137.624517240932 | edyn = 253.715244084173 | ebond = 37.2473518800787 | eexcv = 0 | estk = -838.421042967972 | ehbond = -319.138400367801 | exstk = -130.312662908719 | ecoaxstk = 0 | edh = 29.3755875436671 | epot = -1221.24916682075 | etot = -967.533922736574
+264400  ekin = 123.611592620367 |  erot = 126.06639178706 | edyn = 249.677984407427 | ebond = 47.1064544687156 | eexcv = 0 | estk = -828.941166921429 | ehbond = -335.912678833502 | exstk = -141.230775128933 | ecoaxstk = 0 | edh = 29.2018830633405 | epot = -1229.77628335181 | etot = -980.098298944381
+264500  ekin = 129.328064687576 |  erot = 130.730161998047 | edyn = 260.058226685623 | ebond = 45.7991607256255 | eexcv = 0 | estk = -810.654154961778 | ehbond = -337.316520277559 | exstk = -141.565447869149 | ecoaxstk = 0 | edh = 29.0788846648009 | epot = -1214.65807771806 | etot = -954.599851032437
+264600  ekin = 133.503319039037 |  erot = 156.120128128961 | edyn = 289.623447167998 | ebond = 38.3453466547917 | eexcv = 0 | estk = -829.609365430454 | ehbond = -328.201177664181 | exstk = -142.328901974642 | ecoaxstk = 0 | edh = 29.3090463575567 | epot = -1232.48505205693 | etot = -942.861604888931
+264700  ekin = 133.76518466344 |  erot = 124.699862761333 | edyn = 258.465047424772 | ebond = 38.5949835927746 | eexcv = 0 | estk = -813.799325884716 | ehbond = -313.954654900385 | exstk = -152.021477604328 | ecoaxstk = 0 | edh = 29.6438215063405 | epot = -1211.53665329031 | etot = -953.071605865541
+264800  ekin = 143.275654108668 |  erot = 125.721590419897 | edyn = 268.997244528565 | ebond = 42.9133053748227 | eexcv = 0 | estk = -823.219534911534 | ehbond = -322.423093234202 | exstk = -145.274045340527 | ecoaxstk = 0 | edh = 29.7947852381739 | epot = -1218.20858287327 | etot = -949.211338344701
+264900  ekin = 138.042180268501 |  erot = 137.088200351176 | edyn = 275.130380619677 | ebond = 43.9043226863208 | eexcv = 0 | estk = -823.391541459642 | ehbond = -337.316022610915 | exstk = -138.512922536424 | ecoaxstk = 0 | edh = 30.0182213581914 | epot = -1225.29794256247 | etot = -950.167561942792
+265000  ekin = 128.595709817405 |  erot = 110.964083341762 | edyn = 239.559793159167 | ebond = 43.5001246222727 | eexcv = 0 | estk = -820.575656944337 | ehbond = -328.353946621932 | exstk = -139.8833095788 | ecoaxstk = 0 | edh = 30.0904319406785 | epot = -1215.22235658212 | etot = -975.662563422951
+265100  ekin = 135.604074471785 |  erot = 135.264671444893 | edyn = 270.868745916677 | ebond = 41.738833699712 | eexcv = 0 | estk = -836.27043152243 | ehbond = -330.656380514762 | exstk = -136.259185666433 | ecoaxstk = 0 | edh = 30.0844496463375 | epot = -1231.36271435758 | etot = -960.493968440899
+265200  ekin = 119.659059519407 |  erot = 136.3694594414 | edyn = 256.028518960807 | ebond = 36.7528894565483 | eexcv = 0 | estk = -838.473810598932 | ehbond = -322.675570189434 | exstk = -138.112423604464 | ecoaxstk = 0 | edh = 30.0219429531849 | epot = -1232.4869719831 | etot = -976.458453022289
+265300  ekin = 133.823190732949 |  erot = 127.182255183228 | edyn = 261.005445916177 | ebond = 41.1745283109538 | eexcv = 0 | estk = -846.112853797039 | ehbond = -322.422029913131 | exstk = -130.957015589184 | ecoaxstk = 0 | edh = 30.216654703862 | epot = -1228.10071628454 | etot = -967.095270368362
+265400  ekin = 122.913426024358 |  erot = 127.599722416168 | edyn = 250.513148440526 | ebond = 44.8870411627249 | eexcv = 0 | estk = -824.206086344068 | ehbond = -321.837317537235 | exstk = -136.04903039032 | ecoaxstk = 0 | edh = 29.7791159549867 | epot = -1207.42627715391 | etot = -956.913128713385
+265500  ekin = 137.791914246676 |  erot = 130.952691142705 | edyn = 268.744605389381 | ebond = 41.2646595240413 | eexcv = 0 | estk = -833.94856175359 | ehbond = -339.945139360053 | exstk = -144.111916798828 | ecoaxstk = 0 | edh = 29.264270510216 | epot = -1247.47668787821 | etot = -978.732082488832
+265600  ekin = 147.368477908875 |  erot = 132.931480063648 | edyn = 280.299957972523 | ebond = 32.1067554748859 | eexcv = 0 | estk = -830.803761262152 | ehbond = -330.951922904838 | exstk = -141.218219326582 | ecoaxstk = 0 | edh = 29.3623750394141 | epot = -1241.50477297927 | etot = -961.204815006749
+265700  ekin = 123.00694735174 |  erot = 132.041630418613 | edyn = 255.048577770353 | ebond = 39.8816340819074 | eexcv = 0 | estk = -817.365278928138 | ehbond = -330.307595120708 | exstk = -150.462612199759 | ecoaxstk = 0 | edh = 28.9886531398058 | epot = -1229.26519902689 | etot = -974.21662125654
+265800  ekin = 117.714510902815 |  erot = 134.970538463782 | edyn = 252.685049366596 | ebond = 48.9554275014143 | eexcv = 0 | estk = -807.481713761465 | ehbond = -331.226945275051 | exstk = -145.002309512114 | ecoaxstk = 0 | edh = 29.121088967869 | epot = -1205.63445207935 | etot = -952.94940271275
+265900  ekin = 165.660321969346 |  erot = 109.135556592433 | edyn = 274.795878561779 | ebond = 49.3377822156142 | eexcv = 0 | estk = -818.88534079602 | ehbond = -338.792017763537 | exstk = -142.396541138644 | ecoaxstk = 0 | edh = 29.3420378549764 | epot = -1221.39407962761 | etot = -946.598201065832
+266000  ekin = 141.464453268488 |  erot = 134.636850804804 | edyn = 276.101304073292 | ebond = 37.8520954861889 | eexcv = 0 | estk = -814.622025781568 | ehbond = -320.860085326616 | exstk = -147.034036476887 | ecoaxstk = 0 | edh = 29.1585156422668 | epot = -1215.50553645662 | etot = -939.404232383323
+266100  ekin = 135.173963074442 |  erot = 146.490423176241 | edyn = 281.664386250683 | ebond = 38.6408829507553 | eexcv = 0 | estk = -821.482784183831 | ehbond = -331.650222876029 | exstk = -143.163443892357 | ecoaxstk = 0 | edh = 28.8887681208837 | epot = -1228.76679988058 | etot = -947.102413629894
+266200  ekin = 149.371763308225 |  erot = 131.571102241613 | edyn = 280.942865549838 | ebond = 34.9935068436014 | eexcv = 0 | estk = -829.549440013926 | ehbond = -341.002934835786 | exstk = -138.278094896187 | ecoaxstk = 0 | edh = 29.2769228148007 | epot = -1244.5600400875 | etot = -963.617174537659
+266300  ekin = 116.297730562436 |  erot = 125.265815900341 | edyn = 241.563546462777 | ebond = 43.8709499250096 | eexcv = 0 | estk = -828.333335740264 | ehbond = -324.697938890223 | exstk = -144.523401191629 | ecoaxstk = 0 | edh = 29.5333843471812 | epot = -1224.15034154993 | etot = -982.586795087149
+266400  ekin = 128.7486336992 |  erot = 128.385799723616 | edyn = 257.134433422817 | ebond = 44.9661816976607 | eexcv = 0 | estk = -831.03254324547 | ehbond = -330.452823178524 | exstk = -142.89909959265 | ecoaxstk = 0 | edh = 29.8443802987206 | epot = -1229.57390402026 | etot = -972.439470597446
+266500  ekin = 120.676813463855 |  erot = 131.780917345286 | edyn = 252.457730809141 | ebond = 44.8700843253345 | eexcv = 0 | estk = -830.317584948339 | ehbond = -324.054391165893 | exstk = -140.369029598457 | ecoaxstk = 0 | edh = 29.2001592540266 | epot = -1220.67076213333 | etot = -968.213031324188
+266600  ekin = 131.004910340591 |  erot = 129.596285580399 | edyn = 260.60119592099 | ebond = 48.873778120464 | eexcv = 0 | estk = -844.092522238092 | ehbond = -327.946486131243 | exstk = -137.665344144766 | ecoaxstk = 0 | edh = 29.4195316112103 | epot = -1231.41104278243 | etot = -970.809846861436
+266700  ekin = 120.396787995366 |  erot = 132.774959805643 | edyn = 253.171747801008 | ebond = 38.2100070823148 | eexcv = 0 | estk = -816.902553925609 | ehbond = -347.07743981519 | exstk = -143.627772594521 | ecoaxstk = 0 | edh = 29.0461771684629 | epot = -1240.35158208454 | etot = -987.179834283534
+266800  ekin = 119.687455770332 |  erot = 130.404832478249 | edyn = 250.092288248581 | ebond = 38.2546488106193 | eexcv = 0 | estk = -810.639616249457 | ehbond = -340.607653925029 | exstk = -139.597116234779 | ecoaxstk = 0 | edh = 28.7301869898179 | epot = -1223.85955060883 | etot = -973.767262360248
+266900  ekin = 127.824501647724 |  erot = 143.857771709402 | edyn = 271.682273357126 | ebond = 38.8550987498328 | eexcv = 0 | estk = -818.747337447549 | ehbond = -336.166946539965 | exstk = -153.589259213626 | ecoaxstk = 0 | edh = 29.241107053305 | epot = -1240.407337398 | etot = -968.725064040877
+267000  ekin = 132.553168438299 |  erot = 132.819315074458 | edyn = 265.372483512757 | ebond = 42.298851995083 | eexcv = 0 | estk = -821.144278790409 | ehbond = -335.277698270935 | exstk = -141.41823581396 | ecoaxstk = 0 | edh = 29.5907416783948 | epot = -1225.95061920183 | etot = -960.57813568907
+267100  ekin = 127.569374243605 |  erot = 108.582569132784 | edyn = 236.151943376389 | ebond = 42.7254275413438 | eexcv = 0 | estk = -819.252158408147 | ehbond = -319.574308393505 | exstk = -150.220333256986 | ecoaxstk = 0 | edh = 29.6547014432402 | epot = -1216.66667107405 | etot = -980.514727697665
+267200  ekin = 120.203128623296 |  erot = 135.807832956031 | edyn = 256.010961579326 | ebond = 45.0581793274185 | eexcv = 0 | estk = -835.045492289165 | ehbond = -353.028405033813 | exstk = -138.931481364096 | ecoaxstk = 0 | edh = 29.7883595088275 | epot = -1252.15883985083 | etot = -996.147878271502
+267300  ekin = 122.592777002086 |  erot = 129.389359046395 | edyn = 251.982136048482 | ebond = 39.6193540297945 | eexcv = 0 | estk = -816.273439183195 | ehbond = -343.959891886887 | exstk = -145.293678157061 | ecoaxstk = 0 | edh = 29.4448268680047 | epot = -1236.46282832934 | etot = -984.480692280862
+267400  ekin = 123.406888541098 |  erot = 136.281868521063 | edyn = 259.688757062162 | ebond = 33.7645734817613 | eexcv = 0 | estk = -813.273859997562 | ehbond = -329.107693050028 | exstk = -143.137149281471 | ecoaxstk = 0 | edh = 29.5672956555601 | epot = -1222.18683319174 | etot = -962.498076129578
+267500  ekin = 140.462972247551 |  erot = 137.354378262941 | edyn = 277.817350510492 | ebond = 38.9418407119576 | eexcv = 0 | estk = -841.351301651657 | ehbond = -318.337732315573 | exstk = -147.26964358015 | ecoaxstk = 0 | edh = 29.7495390095656 | epot = -1238.26729782586 | etot = -960.449947315366
+267600  ekin = 134.537608717379 |  erot = 133.772866673595 | edyn = 268.310475390975 | ebond = 36.2601116145508 | eexcv = 0 | estk = -826.23189726217 | ehbond = -308.441290671284 | exstk = -143.694402507444 | ecoaxstk = 0 | edh = 29.0717834551497 | epot = -1213.0356953712 | etot = -944.725219980223
+267700  ekin = 129.870736867968 |  erot = 130.351117895477 | edyn = 260.221854763445 | ebond = 43.2154586935725 | eexcv = 0 | estk = -810.246051309584 | ehbond = -317.133618980121 | exstk = -149.184051134356 | ecoaxstk = 0 | edh = 28.8758512642074 | epot = -1204.47241146628 | etot = -944.250556702836
+267800  ekin = 148.429168417908 |  erot = 134.829188750822 | edyn = 283.258357168729 | ebond = 39.556194779897 | eexcv = 0 | estk = -815.716363221748 | ehbond = -344.248870978628 | exstk = -151.686204774231 | ecoaxstk = 0 | edh = 29.5117846968809 | epot = -1242.58345949783 | etot = -959.325102329099
+267900  ekin = 141.943007359925 |  erot = 139.590179650696 | edyn = 281.53318701062 | ebond = 38.2216436076744 | eexcv = 0 | estk = -815.91247907019 | ehbond = -332.866820913052 | exstk = -125.714838916765 | ecoaxstk = 0 | edh = 29.465578673205 | epot = -1206.80691661913 | etot = -925.273729608507
+268000  ekin = 117.959354712646 |  erot = 124.859577808149 | edyn = 242.818932520794 | ebond = 34.7798120347058 | eexcv = 0 | estk = -820.929130932205 | ehbond = -318.723106806602 | exstk = -143.279450314277 | ecoaxstk = 0 | edh = 29.0905745661475 | epot = -1219.06130145223 | etot = -976.242368931437
+268100  ekin = 125.666050105997 |  erot = 122.872593723778 | edyn = 248.538643829775 | ebond = 49.1074659177397 | eexcv = 0 | estk = -806.696600256537 | ehbond = -351.473969579277 | exstk = -149.622023388881 | ecoaxstk = 0 | edh = 28.7857686073649 | epot = -1229.89935869959 | etot = -981.360714869815
+268200  ekin = 122.258191332277 |  erot = 131.394789541616 | edyn = 253.652980873893 | ebond = 44.3588010678878 | eexcv = 0 | estk = -829.325640985295 | ehbond = -339.796425569216 | exstk = -140.765729664706 | ecoaxstk = 0 | edh = 29.1111135314113 | epot = -1236.41788161992 | etot = -982.764900746025
+268300  ekin = 118.341196016426 |  erot = 135.36586740219 | edyn = 253.707063418617 | ebond = 36.841938587447 | eexcv = 0 | estk = -830.355375693533 | ehbond = -332.88783194399 | exstk = -151.141275207286 | ecoaxstk = 0 | edh = 29.0846697251583 | epot = -1248.4578745322 | etot = -994.750811113587
+268400  ekin = 123.496615078265 |  erot = 130.805988263185 | edyn = 254.302603341451 | ebond = 37.5473472370341 | eexcv = 0 | estk = -816.299349890332 | ehbond = -335.172631558894 | exstk = -147.496916827001 | ecoaxstk = 0 | edh = 28.9841802709677 | epot = -1232.43737076822 | etot = -978.134767426774
+268500  ekin = 126.113430343506 |  erot = 152.089699207074 | edyn = 278.20312955058 | ebond = 46.6108296638335 | eexcv = 0 | estk = -835.455110688387 | ehbond = -337.994918679015 | exstk = -137.501382397795 | ecoaxstk = 0 | edh = 29.3731808234584 | epot = -1234.9674012779 | etot = -956.764271727325
+268600  ekin = 119.525772045509 |  erot = 126.252486657303 | edyn = 245.778258702812 | ebond = 49.3210767775491 | eexcv = 0 | estk = -815.55580075506 | ehbond = -324.063657981953 | exstk = -143.18461815896 | ecoaxstk = 0 | edh = 29.07489468153 | epot = -1204.40810543689 | etot = -958.629846734082
+268700  ekin = 136.426245336222 |  erot = 128.418525515589 | edyn = 264.844770851811 | ebond = 45.0084362793153 | eexcv = 0 | estk = -814.790998461111 | ehbond = -348.750693894026 | exstk = -150.136771038704 | ecoaxstk = 0 | edh = 29.0244436759561 | epot = -1239.64558343857 | etot = -974.800812586758
+268800  ekin = 116.189353907537 |  erot = 131.153987113632 | edyn = 247.343341021169 | ebond = 38.3285190806885 | eexcv = 0 | estk = -784.760454593862 | ehbond = -333.669797030015 | exstk = -149.921595426696 | ecoaxstk = 0 | edh = 29.6419888283301 | epot = -1200.38133914155 | etot = -953.037998120386
+268900  ekin = 137.754167887437 |  erot = 128.530321316687 | edyn = 266.284489204124 | ebond = 47.8376975045242 | eexcv = 0 | estk = -820.967317905658 | ehbond = -344.159595638155 | exstk = -140.632309488035 | ecoaxstk = 0 | edh = 29.8162153757777 | epot = -1228.10531015155 | etot = -961.820820947423
+269000  ekin = 144.002305774618 |  erot = 118.868932412309 | edyn = 262.871238186927 | ebond = 47.9128971371357 | eexcv = 0 | estk = -817.303800623903 | ehbond = -348.98152664442 | exstk = -140.678169073683 | ecoaxstk = 0 | edh = 29.8745327215232 | epot = -1229.17606648335 | etot = -966.304828296419
+269100  ekin = 133.311664127565 |  erot = 121.873084143557 | edyn = 255.184748271122 | ebond = 46.5181940651729 | eexcv = 0 | estk = -825.855141476508 | ehbond = -334.981634589885 | exstk = -143.581877053612 | ecoaxstk = 0 | edh = 29.6190099253251 | epot = -1228.28144912951 | etot = -973.096700858384
+269200  ekin = 135.029194826956 |  erot = 137.26237581742 | edyn = 272.291570644376 | ebond = 42.3002505899628 | eexcv = 0 | estk = -812.869647467444 | ehbond = -345.681844364492 | exstk = -146.29716806202 | ecoaxstk = 0 | edh = 29.5866488632229 | epot = -1232.96176044077 | etot = -960.670189796394
+269300  ekin = 144.400791844241 |  erot = 118.678308842436 | edyn = 263.079100686677 | ebond = 51.0011733788678 | eexcv = 0 | estk = -806.875060073053 | ehbond = -355.104830811612 | exstk = -142.467779423572 | ecoaxstk = 0 | edh = 29.5933990931661 | epot = -1223.8530978362 | etot = -960.773997149526
+269400  ekin = 116.882934644158 |  erot = 117.511101218487 | edyn = 234.394035862645 | ebond = 39.0233586927153 | eexcv = 0 | estk = -800.119098413632 | ehbond = -340.688858032675 | exstk = -143.310133043643 | ecoaxstk = 0 | edh = 29.0720215140694 | epot = -1216.02270928317 | etot = -981.628673420521
+269500  ekin = 133.156399997511 |  erot = 137.476942688156 | edyn = 270.633342685667 | ebond = 36.2063171543045 | eexcv = 0 | estk = -828.197067051892 | ehbond = -336.037748933831 | exstk = -144.547580910453 | ecoaxstk = 0 | edh = 29.3432433296667 | epot = -1243.23283641221 | etot = -972.599493726539
+269600  ekin = 129.24255556704 |  erot = 126.095350232857 | edyn = 255.337905799897 | ebond = 43.3799246723472 | eexcv = 0 | estk = -814.342465682998 | ehbond = -323.485120658835 | exstk = -148.900587136036 | ecoaxstk = 0 | edh = 29.642630685554 | epot = -1213.70561811997 | etot = -958.36771232007
+269700  ekin = 151.091175775459 |  erot = 129.910572765959 | edyn = 281.001748541418 | ebond = 36.1874711616682 | eexcv = 0 | estk = -835.175837581584 | ehbond = -352.696691075334 | exstk = -141.135374933171 | ecoaxstk = 0 | edh = 28.8944517892442 | epot = -1263.92598063918 | etot = -982.924232097759
+269800  ekin = 129.223501623387 |  erot = 119.008256975456 | edyn = 248.231758598843 | ebond = 45.8319753187559 | eexcv = 0 | estk = -825.934839892646 | ehbond = -344.972571894713 | exstk = -142.631237651215 | ecoaxstk = 0 | edh = 28.8374121779725 | epot = -1238.86926194185 | etot = -990.637503343004
+269900  ekin = 158.650076588378 |  erot = 158.10587389031 | edyn = 316.755950478689 | ebond = 32.6759559777887 | eexcv = 0 | estk = -829.05957090138 | ehbond = -339.459079874773 | exstk = -149.319864023917 | ecoaxstk = 0 | edh = 28.7022506984673 | epot = -1256.46030812381 | etot = -939.704357645126
+270000  ekin = 127.932289080088 |  erot = 131.932673323811 | edyn = 259.864962403898 | ebond = 49.1450822676958 | eexcv = 0 | estk = -811.141781128404 | ehbond = -346.531203824525 | exstk = -150.3778768659 | ecoaxstk = 0 | edh = 29.1254690618489 | epot = -1229.78031048928 | etot = -969.915348085386
+270100  ekin = 126.5361623123 |  erot = 132.823581982665 | edyn = 259.359744294965 | ebond = 42.7264519846115 | eexcv = 0 | estk = -815.017825589243 | ehbond = -344.436157028919 | exstk = -145.138627173317 | ecoaxstk = 0 | edh = 29.3168610863824 | epot = -1232.54929672048 | etot = -973.18955242552
+270200  ekin = 133.50220543649 |  erot = 122.782869133064 | edyn = 256.285074569554 | ebond = 43.1470604985808 | eexcv = 0 | estk = -832.403358672228 | ehbond = -335.875987544584 | exstk = -144.075674046145 | ecoaxstk = 0 | edh = 29.3258369711076 | epot = -1239.88212279327 | etot = -983.597048223714
+270300  ekin = 129.160732263735 |  erot = 129.37011389908 | edyn = 258.530846162815 | ebond = 44.273894733046 | eexcv = 0 | estk = -826.702579882756 | ehbond = -337.736820215782 | exstk = -143.036508902501 | ecoaxstk = 0 | edh = 28.9771345748436 | epot = -1234.22487969315 | etot = -975.694033530335
+270400  ekin = 127.496650039794 |  erot = 123.047166654369 | edyn = 250.543816694163 | ebond = 29.0980672270712 | eexcv = 0 | estk = -836.261746804097 | ehbond = -339.964931669729 | exstk = -136.947212646603 | ecoaxstk = 0 | edh = 28.8081727957105 | epot = -1255.26765109765 | etot = -1004.72383440348
+270500  ekin = 143.63620017999 |  erot = 133.265101277938 | edyn = 276.901301457928 | ebond = 40.4166185213373 | eexcv = 0 | estk = -833.899668310489 | ehbond = -336.607920985994 | exstk = -139.927322751681 | ecoaxstk = 0 | edh = 28.6646769210349 | epot = -1241.35361660579 | etot = -964.452315147863
+270600  ekin = 145.380696896652 |  erot = 145.302352603922 | edyn = 290.683049500574 | ebond = 48.0914490374449 | eexcv = 0 | estk = -821.232688518427 | ehbond = -342.175494606528 | exstk = -149.129380916287 | ecoaxstk = 0 | edh = 29.0633762757926 | epot = -1235.382738728 | etot = -944.69968922743
+270700  ekin = 135.176701595379 |  erot = 130.954131637097 | edyn = 266.130833232476 | ebond = 41.4828026914505 | eexcv = 0 | estk = -825.143075317758 | ehbond = -323.429455872826 | exstk = -144.569573995866 | ecoaxstk = 0 | edh = 29.1316218031193 | epot = -1222.52768069188 | etot = -956.396847459405
+270800  ekin = 158.050700702249 |  erot = 132.528062828755 | edyn = 290.578763531004 | ebond = 32.1938696580518 | eexcv = 0 | estk = -831.22614590433 | ehbond = -329.1525518163 | exstk = -146.397998895082 | ecoaxstk = 0 | edh = 29.7469073687906 | epot = -1244.83591958887 | etot = -954.257156057866
+270900  ekin = 131.678413039105 |  erot = 129.460721459935 | edyn = 261.13913449904 | ebond = 45.0681033925649 | eexcv = 0 | estk = -828.421334050827 | ehbond = -328.415530908207 | exstk = -135.847974228956 | ecoaxstk = 0 | edh = 29.7887424873369 | epot = -1217.82799330809 | etot = -956.688858809048
+271000  ekin = 129.39946004728 |  erot = 131.588256029376 | edyn = 260.987716076656 | ebond = 35.9777115901925 | eexcv = 0 | estk = -808.529672981188 | ehbond = -324.11286387489 | exstk = -142.519049967587 | ecoaxstk = 0 | edh = 29.3694002597523 | epot = -1209.81447497372 | etot = -948.826758897063
+271100  ekin = 131.355420713705 |  erot = 143.030351855529 | edyn = 274.385772569234 | ebond = 41.07829817139 | eexcv = 0 | estk = -820.393199857308 | ehbond = -327.693107548753 | exstk = -147.484374135657 | ecoaxstk = 0 | edh = 29.2646332537943 | epot = -1225.22775011653 | etot = -950.8419775473
+271200  ekin = 139.681974422162 |  erot = 120.200566042525 | edyn = 259.882540464687 | ebond = 44.9725045030662 | eexcv = 0 | estk = -818.413208575461 | ehbond = -328.273637142669 | exstk = -147.56530421432 | ecoaxstk = 0 | edh = 29.2228540376009 | epot = -1220.05679139178 | etot = -960.174250927097
+271300  ekin = 140.06499663214 |  erot = 128.036613059549 | edyn = 268.10160969169 | ebond = 51.456428643746 | eexcv = 0 | estk = -809.99370555308 | ehbond = -353.640395329727 | exstk = -147.477175007894 | ecoaxstk = 0 | edh = 28.6707081938909 | epot = -1230.98413905306 | etot = -962.882529361375
+271400  ekin = 128.719578964239 |  erot = 146.706735719266 | edyn = 275.426314683505 | ebond = 41.4593108190133 | eexcv = 0 | estk = -821.543202558196 | ehbond = -347.696953149224 | exstk = -143.01391074974 | ecoaxstk = 0 | edh = 28.5534899676737 | epot = -1242.24126567047 | etot = -966.814950986969
+271500  ekin = 125.166929552025 |  erot = 119.605843194977 | edyn = 244.772772747002 | ebond = 40.6306521788525 | eexcv = 0 | estk = -815.20528534555 | ehbond = -331.690154962963 | exstk = -149.953939010653 | ecoaxstk = 0 | edh = 28.4552147862519 | epot = -1227.76351235406 | etot = -982.990739607059
+271600  ekin = 121.802385117266 |  erot = 120.06348629638 | edyn = 241.865871413646 | ebond = 40.8519454695947 | eexcv = 0 | estk = -812.396293681223 | ehbond = -356.197927587349 | exstk = -151.392983863819 | ecoaxstk = 0 | edh = 28.482626956077 | epot = -1250.65263270672 | etot = -1008.78676129307
+271700  ekin = 134.506865698966 |  erot = 111.454224797073 | edyn = 245.961090496038 | ebond = 45.2952752716476 | eexcv = 0 | estk = -826.516748995943 | ehbond = -349.360944271846 | exstk = -143.667043721302 | ecoaxstk = 0 | edh = 28.8569529077531 | epot = -1245.39250880969 | etot = -999.431418313653
+271800  ekin = 119.173002872812 |  erot = 147.034458218264 | edyn = 266.207461091075 | ebond = 37.1125596888507 | eexcv = 0 | estk = -827.150011734343 | ehbond = -328.940812343572 | exstk = -140.065127606268 | ecoaxstk = 0 | edh = 29.3554121724408 | epot = -1229.68797982289 | etot = -963.480518731816
+271900  ekin = 113.885650566391 |  erot = 129.158485610416 | edyn = 243.044136176807 | ebond = 40.5388811332055 | eexcv = 0 | estk = -805.725300617918 | ehbond = -327.834710847273 | exstk = -146.355032074745 | ecoaxstk = 0 | edh = 29.1550945651322 | epot = -1210.2210678416 | etot = -967.176931664792
+272000  ekin = 131.440704583218 |  erot = 148.093940842024 | edyn = 279.534645425242 | ebond = 45.4984992875432 | eexcv = 0 | estk = -827.991937479929 | ehbond = -329.228763729818 | exstk = -156.327974338756 | ecoaxstk = 0 | edh = 29.0780366785774 | epot = -1238.97213958238 | etot = -959.437494157141
+272100  ekin = 126.004056490781 |  erot = 129.13065226466 | edyn = 255.13470875544 | ebond = 34.6408184148152 | eexcv = 0 | estk = -825.303771810301 | ehbond = -323.430488515412 | exstk = -150.744647861357 | ecoaxstk = 0 | edh = 29.1392015332138 | epot = -1235.69888823904 | etot = -980.564179483601
+272200  ekin = 111.020316186416 |  erot = 136.814130946023 | edyn = 247.83444713244 | ebond = 36.7044620638452 | eexcv = 0 | estk = -814.599523232793 | ehbond = -348.565436972717 | exstk = -145.98050151363 | ecoaxstk = 0 | edh = 28.8762006836888 | epot = -1243.56479897161 | etot = -995.730351839166
+272300  ekin = 132.469662482444 |  erot = 125.424063872513 | edyn = 257.893726354957 | ebond = 38.5110411316032 | eexcv = 0 | estk = -813.208515320782 | ehbond = -337.305598781534 | exstk = -145.166385509192 | ecoaxstk = 0 | edh = 29.0623499812235 | epot = -1228.10710849868 | etot = -970.213382143724
+272400  ekin = 136.718216427563 |  erot = 140.744379583215 | edyn = 277.462596010778 | ebond = 40.7341751897565 | eexcv = 0 | estk = -815.225693615468 | ehbond = -327.52050510847 | exstk = -145.890593853892 | ecoaxstk = 0 | edh = 28.8658687698503 | epot = -1219.03674861822 | etot = -941.574152607446
+272500  ekin = 136.760406883708 |  erot = 149.008164981794 | edyn = 285.768571865501 | ebond = 42.7283580770973 | eexcv = 0 | estk = -796.883715039839 | ehbond = -345.025449572005 | exstk = -144.216104831377 | ecoaxstk = 0 | edh = 28.9979510562049 | epot = -1214.39896030992 | etot = -928.630388444418
+272600  ekin = 131.919694715461 |  erot = 141.615759721648 | edyn = 273.535454437108 | ebond = 35.5446178965559 | eexcv = 0 | estk = -790.398683727402 | ehbond = -335.532903659797 | exstk = -141.973405250522 | ecoaxstk = 0 | edh = 29.5634852752359 | epot = -1202.79688946593 | etot = -929.261435028821
+272700  ekin = 141.09080168003 |  erot = 144.141169885031 | edyn = 285.23197156506 | ebond = 42.2751583021952 | eexcv = 0 | estk = -809.143412963748 | ehbond = -338.790614849958 | exstk = -145.017912470537 | ecoaxstk = 0 | edh = 29.0833639490042 | epot = -1221.59341803304 | etot = -936.361446467984
+272800  ekin = 135.722331707726 |  erot = 117.217735597525 | edyn = 252.940067305251 | ebond = 43.1005347750905 | eexcv = 0 | estk = -811.674008142795 | ehbond = -333.179250360911 | exstk = -145.013948214173 | ecoaxstk = 0 | edh = 29.01464669948 | epot = -1217.75202524331 | etot = -964.811957938058
+272900  ekin = 129.821780545791 |  erot = 141.178269005027 | edyn = 271.000049550818 | ebond = 34.1678751892877 | eexcv = 0 | estk = -834.249770151228 | ehbond = -345.677332690557 | exstk = -144.527623810751 | ecoaxstk = 0 | edh = 29.3231478983581 | epot = -1260.96370356489 | etot = -989.963654014072
+273000  ekin = 133.390260657401 |  erot = 137.355085874512 | edyn = 270.745346531913 | ebond = 38.4698315191322 | eexcv = 0 | estk = -806.618206151514 | ehbond = -338.903525820567 | exstk = -146.816155086252 | ecoaxstk = 0 | edh = 29.6008608096562 | epot = -1224.26719472955 | etot = -953.521848197632
+273100  ekin = 129.168919585608 |  erot = 133.385055329362 | edyn = 262.55397491497 | ebond = 49.3723218980617 | eexcv = 0 | estk = -808.698773329977 | ehbond = -343.042361098997 | exstk = -148.03103335199 | ecoaxstk = 0 | edh = 29.2594383340491 | epot = -1221.14040754885 | etot = -958.586432633883
+273200  ekin = 127.192857395987 |  erot = 138.294235746456 | edyn = 265.487093142443 | ebond = 45.1577380802104 | eexcv = 0 | estk = -803.531209232594 | ehbond = -346.237874132472 | exstk = -145.441555681487 | ecoaxstk = 0 | edh = 29.0002290066754 | epot = -1221.05267195967 | etot = -955.565578817224
+273300  ekin = 129.088612455371 |  erot = 133.440074234782 | edyn = 262.528686690153 | ebond = 40.5400189899958 | eexcv = 0 | estk = -810.581210352615 | ehbond = -330.321988700886 | exstk = -155.26045620286 | ecoaxstk = 0 | edh = 28.9995504635461 | epot = -1226.62408580282 | etot = -964.095399112666
+273400  ekin = 112.987936204242 |  erot = 127.337176735538 | edyn = 240.325112939781 | ebond = 43.3646773637662 | eexcv = 0 | estk = -785.773814665881 | ehbond = -318.158660844139 | exstk = -147.414753431638 | ecoaxstk = 0 | edh = 29.3591782057348 | epot = -1178.62337337216 | etot = -938.298260432377
+273500  ekin = 113.107368785429 |  erot = 123.027472971277 | edyn = 236.134841756705 | ebond = 36.9758806870388 | eexcv = 0 | estk = -825.215422570372 | ehbond = -324.238498089745 | exstk = -145.996031076179 | ecoaxstk = 0 | edh = 29.3226966300718 | epot = -1229.15137441919 | etot = -993.016532662481
+273600  ekin = 136.802756246308 |  erot = 127.988120308598 | edyn = 264.790876554906 | ebond = 39.4314705241442 | eexcv = 0 | estk = -821.122481558809 | ehbond = -316.595575695184 | exstk = -145.138589539139 | ecoaxstk = 0 | edh = 29.2426850956393 | epot = -1214.18249117335 | etot = -949.391614618443
+273700  ekin = 141.482382433015 |  erot = 132.265139923726 | edyn = 273.747522356742 | ebond = 42.7926532034552 | eexcv = 0 | estk = -827.162434969142 | ehbond = -313.48635477221 | exstk = -152.211799021846 | ecoaxstk = 0 | edh = 29.3748449216261 | epot = -1220.69309063812 | etot = -946.945568281375
+273800  ekin = 138.939311293336 |  erot = 143.130073856415 | edyn = 282.069385149751 | ebond = 41.0300273346322 | eexcv = 0 | estk = -815.514550419651 | ehbond = -324.753310392995 | exstk = -143.243382440722 | ecoaxstk = 0 | edh = 28.4736419055818 | epot = -1214.00757401315 | etot = -931.938188863403
+273900  ekin = 137.096858336085 |  erot = 148.477131641803 | edyn = 285.573989977887 | ebond = 47.4023618611804 | eexcv = 0 | estk = -806.462885157486 | ehbond = -322.714427524945 | exstk = -153.107793732415 | ecoaxstk = 0 | edh = 28.4935282743037 | epot = -1206.38921627936 | etot = -920.815226301475
+274000  ekin = 132.943330154356 |  erot = 136.925453004615 | edyn = 269.868783158971 | ebond = 53.3954916730296 | eexcv = 0 | estk = -807.729060428529 | ehbond = -326.357517016029 | exstk = -140.018201307591 | ecoaxstk = 0 | edh = 28.7903593533379 | epot = -1191.91892772578 | etot = -922.05014456681
+274100  ekin = 128.541491973997 |  erot = 146.030172575055 | edyn = 274.571664549053 | ebond = 41.1303232099136 | eexcv = 0 | estk = -811.050624200022 | ehbond = -325.970072040841 | exstk = -144.603487159779 | ecoaxstk = 0 | edh = 29.0656945216786 | epot = -1211.42816566905 | etot = -936.856501119997
+274200  ekin = 150.195702847019 |  erot = 127.247499129092 | edyn = 277.443201976111 | ebond = 52.0200921537089 | eexcv = 0 | estk = -814.819657955959 | ehbond = -348.218916776517 | exstk = -146.485181386741 | ecoaxstk = 0 | edh = 28.8715681143431 | epot = -1228.63209585117 | etot = -951.188893875054
+274300  ekin = 123.927488057533 |  erot = 136.635167811937 | edyn = 260.56265586947 | ebond = 33.4527395320329 | eexcv = 0 | estk = -807.419762199064 | ehbond = -319.604652887349 | exstk = -155.311761245017 | ecoaxstk = 0 | edh = 29.0695863990656 | epot = -1219.81385040033 | etot = -959.251194530862
+274400  ekin = 136.327466367869 |  erot = 134.700228581675 | edyn = 271.027694949544 | ebond = 45.9880325895791 | eexcv = 0 | estk = -840.021755002978 | ehbond = -318.752477910624 | exstk = -147.37107318136 | ecoaxstk = 0 | edh = 29.2968607831164 | epot = -1230.86041272227 | etot = -959.832717772721
+274500  ekin = 124.009226938564 |  erot = 112.608976669056 | edyn = 236.61820360762 | ebond = 42.4444150890522 | eexcv = 0 | estk = -820.984458576812 | ehbond = -322.73380090314 | exstk = -147.454908556441 | ecoaxstk = 0 | edh = 29.6862782471938 | epot = -1219.04247470015 | etot = -982.424271092527
+274600  ekin = 127.907939742479 |  erot = 112.16631711516 | edyn = 240.07425685764 | ebond = 42.3335989502638 | eexcv = 0 | estk = -826.013870567351 | ehbond = -313.935900859763 | exstk = -150.008887728075 | ecoaxstk = 0 | edh = 30.2764350337582 | epot = -1217.34862517117 | etot = -977.274368313527
+274700  ekin = 128.370995705116 |  erot = 131.744785882315 | edyn = 260.115781587431 | ebond = 44.2611403070656 | eexcv = 0 | estk = -826.115831293774 | ehbond = -321.451569864881 | exstk = -150.150851379874 | ecoaxstk = 0 | edh = 29.9433805771765 | epot = -1223.51373165429 | etot = -963.397950066856
+274800  ekin = 128.455114302629 |  erot = 128.967940534592 | edyn = 257.42305483722 | ebond = 40.8822271546355 | eexcv = 0 | estk = -813.523762541028 | ehbond = -334.210622313904 | exstk = -154.72906037395 | ecoaxstk = 0 | edh = 29.6142251990482 | epot = -1231.9669928752 | etot = -974.543938037978
+274900  ekin = 123.716018878096 |  erot = 127.585202756731 | edyn = 251.301221634826 | ebond = 39.5287592896641 | eexcv = 0 | estk = -808.013196184676 | ehbond = -343.838088768371 | exstk = -146.165155536102 | ecoaxstk = 0 | edh = 29.4676344589575 | epot = -1229.02004674053 | etot = -977.7188251057
+275000  ekin = 130.261614738638 |  erot = 135.973742034409 | edyn = 266.235356773047 | ebond = 43.5205045834432 | eexcv = 0 | estk = -805.098049345742 | ehbond = -361.46767178096 | exstk = -152.420377696506 | ecoaxstk = 0 | edh = 29.3193984598808 | epot = -1246.14619577988 | etot = -979.910839006836
+275100  ekin = 129.363237802934 |  erot = 120.262758112814 | edyn = 249.625995915747 | ebond = 38.4664190961797 | eexcv = 0 | estk = -808.586903547345 | ehbond = -341.044067685953 | exstk = -143.602605273447 | ecoaxstk = 0 | edh = 29.8756001140915 | epot = -1224.89155729647 | etot = -975.265561380727
+275200  ekin = 121.192755761411 |  erot = 137.414787183225 | edyn = 258.607542944637 | ebond = 38.5724786238648 | eexcv = 0 | estk = -829.801940212869 | ehbond = -321.77421248337 | exstk = -151.329856021 | ecoaxstk = 0 | edh = 30.3768010949625 | epot = -1233.95672899841 | etot = -975.349186053774
+275300  ekin = 127.919953828002 |  erot = 121.880344751579 | edyn = 249.800298579581 | ebond = 59.1375085945135 | eexcv = 0 | estk = -823.239024156934 | ehbond = -333.350945872945 | exstk = -147.73067737653 | ecoaxstk = 0 | edh = 29.7425717593838 | epot = -1215.44056705251 | etot = -965.640268472931
+275400  ekin = 140.123434786973 |  erot = 138.850446957033 | edyn = 278.973881744005 | ebond = 47.8779339688215 | eexcv = 0 | estk = -831.073973587092 | ehbond = -348.287289574206 | exstk = -146.893350512537 | ecoaxstk = 0 | edh = 29.2714459351262 | epot = -1249.10523376989 | etot = -970.131352025881
+275500  ekin = 119.147354496748 |  erot = 133.61747634431 | edyn = 252.764830841058 | ebond = 43.0724660918735 | eexcv = 0 | estk = -819.999684035084 | ehbond = -331.166285633341 | exstk = -150.076153853751 | ecoaxstk = 0 | edh = 28.8827285856913 | epot = -1229.28692884461 | etot = -976.522098003553
+275600  ekin = 126.245226652206 |  erot = 120.617872284613 | edyn = 246.863098936819 | ebond = 38.0246626383291 | eexcv = 0 | estk = -817.874629143882 | ehbond = -335.413053119867 | exstk = -154.648944176353 | ecoaxstk = 0 | edh = 29.4676980813387 | epot = -1240.44426572043 | etot = -993.581166783615
+275700  ekin = 128.278520975767 |  erot = 136.49675112305 | edyn = 264.775272098817 | ebond = 39.3493521804574 | eexcv = 0 | estk = -826.167099523607 | ehbond = -321.692794943969 | exstk = -144.125827504749 | ecoaxstk = 0 | edh = 29.3533819463083 | epot = -1223.28298784556 | etot = -958.507715746743
+275800  ekin = 126.225575536168 |  erot = 125.295379491584 | edyn = 251.520955027752 | ebond = 45.0177525809954 | eexcv = 0 | estk = -811.78596373682 | ehbond = -342.249528406575 | exstk = -148.284163482414 | ecoaxstk = 0 | edh = 29.2795826359998 | epot = -1228.02232040881 | etot = -976.501365381062
+275900  ekin = 122.740769295982 |  erot = 131.143458393042 | edyn = 253.884227689024 | ebond = 38.236129354454 | eexcv = 0 | estk = -834.263288271254 | ehbond = -324.632295209001 | exstk = -149.736526940061 | ecoaxstk = 0 | edh = 29.1503463728369 | epot = -1241.24563469303 | etot = -987.361407004002
+276000  ekin = 123.080176929683 |  erot = 144.07220236376 | edyn = 267.152379293443 | ebond = 41.0617040330526 | eexcv = 0 | estk = -818.219189445343 | ehbond = -325.824486403089 | exstk = -147.688617854066 | ecoaxstk = 0 | edh = 29.336445585437 | epot = -1221.33414408401 | etot = -954.181764790565
+276100  ekin = 137.609142413637 |  erot = 129.43756220242 | edyn = 267.046704616057 | ebond = 34.6970677096789 | eexcv = 0 | estk = -812.76879488066 | ehbond = -325.590289430419 | exstk = -148.317246295772 | ecoaxstk = 0 | edh = 29.3738753514254 | epot = -1222.60538754575 | etot = -955.55868292969
+276200  ekin = 130.955537281048 |  erot = 124.854963759856 | edyn = 255.810501040904 | ebond = 46.319957532838 | eexcv = 0 | estk = -817.289729475468 | ehbond = -317.442128562093 | exstk = -141.622866390328 | ecoaxstk = 0 | edh = 29.5334679980406 | epot = -1200.50129889701 | etot = -944.690797856107
+276300  ekin = 142.736561023892 |  erot = 129.201902488445 | edyn = 271.938463512337 | ebond = 35.2488159186976 | eexcv = 0 | estk = -831.480240741446 | ehbond = -330.617933121248 | exstk = -141.874798900195 | ecoaxstk = 0 | edh = 29.2469317137163 | epot = -1239.47722513048 | etot = -967.538761618139
+276400  ekin = 119.178562804449 |  erot = 124.680886425056 | edyn = 243.859449229506 | ebond = 47.4381649375683 | eexcv = 0 | estk = -824.050274452734 | ehbond = -340.811729496322 | exstk = -137.546166840906 | ecoaxstk = 0 | edh = 28.9381901266542 | epot = -1226.03181572574 | etot = -982.172366496234
+276500  ekin = 134.984525443194 |  erot = 128.081805487918 | edyn = 263.066330931112 | ebond = 43.5854363434288 | eexcv = 0 | estk = -814.366582080399 | ehbond = -323.40391690717 | exstk = -150.798834522527 | ecoaxstk = 0 | edh = 28.8535966810413 | epot = -1216.13030048563 | etot = -953.063969554513
+276600  ekin = 125.02373274577 |  erot = 125.160144044314 | edyn = 250.183876790084 | ebond = 38.8227500365928 | eexcv = 0 | estk = -810.872124590108 | ehbond = -328.069199849712 | exstk = -141.185646417106 | ecoaxstk = 0 | edh = 28.8356342976998 | epot = -1212.46858652263 | etot = -962.284709732551
+276700  ekin = 126.555319749228 |  erot = 142.152378880579 | edyn = 268.707698629807 | ebond = 38.3652629619782 | eexcv = 0 | estk = -799.47658992218 | ehbond = -341.799344134432 | exstk = -145.157850222956 | ecoaxstk = 0 | edh = 28.1003073063063 | epot = -1219.96821401128 | etot = -951.260515381477
+276800  ekin = 141.477184515555 |  erot = 135.080684116946 | edyn = 276.557868632501 | ebond = 42.3641248447004 | eexcv = 0 | estk = -830.507032690183 | ehbond = -342.360691029018 | exstk = -144.331122227022 | ecoaxstk = 0 | edh = 28.3049455276012 | epot = -1246.52977557392 | etot = -969.97190694142
+276900  ekin = 118.898404893297 |  erot = 139.092755092438 | edyn = 257.991159985734 | ebond = 49.1783439892992 | eexcv = 0 | estk = -823.183196295548 | ehbond = -341.673939576056 | exstk = -140.000824247416 | ecoaxstk = 0 | edh = 28.5929650777817 | epot = -1227.08665105194 | etot = -969.095491066205
+277000  ekin = 121.296610219468 |  erot = 131.939034164408 | edyn = 253.235644383876 | ebond = 30.5312693659287 | eexcv = 0 | estk = -806.020551202658 | ehbond = -335.081490468955 | exstk = -147.127982629468 | ecoaxstk = 0 | edh = 28.3313866093858 | epot = -1229.36736832577 | etot = -976.13172394189
+277100  ekin = 132.297136174797 |  erot = 127.465892402719 | edyn = 259.763028577517 | ebond = 36.0948623832187 | eexcv = 0 | estk = -823.996570925166 | ehbond = -339.198807435163 | exstk = -145.934223194507 | ecoaxstk = 0 | edh = 28.2395733119641 | epot = -1244.79516585965 | etot = -985.032137282136
+277200  ekin = 130.899599215195 |  erot = 125.155155774624 | edyn = 256.054754989819 | ebond = 40.23068640325 | eexcv = 0 | estk = -831.041195441214 | ehbond = -332.613778087701 | exstk = -145.223628190807 | ecoaxstk = 0 | edh = 28.9787292295628 | epot = -1239.66918608691 | etot = -983.614431097089
+277300  ekin = 132.220244283516 |  erot = 127.119276432608 | edyn = 259.339520716125 | ebond = 39.9279454281409 | eexcv = 0 | estk = -819.850642714441 | ehbond = -320.211958848708 | exstk = -147.9502834972 | ecoaxstk = 0 | edh = 29.0009018686932 | epot = -1219.08403776351 | etot = -959.74451704739
+277400  ekin = 126.270246111882 |  erot = 142.981149686619 | edyn = 269.251395798501 | ebond = 50.3359677700862 | eexcv = 0 | estk = -839.171531092892 | ehbond = -343.203801727059 | exstk = -145.834514979622 | ecoaxstk = 0 | edh = 29.1953022566125 | epot = -1248.67857777287 | etot = -979.427181974373
+277500  ekin = 126.660561555317 |  erot = 127.799550112228 | edyn = 254.460111667545 | ebond = 40.6086484018767 | eexcv = 0 | estk = -843.841522201818 | ehbond = -337.637592728778 | exstk = -140.844443170834 | ecoaxstk = 0 | edh = 29.652061889615 | epot = -1252.06284780994 | etot = -997.602736142393
+277600  ekin = 134.008104295222 |  erot = 122.761931309048 | edyn = 256.77003560427 | ebond = 45.6489137216315 | eexcv = 0 | estk = -830.284677233686 | ehbond = -336.992864332208 | exstk = -138.5162574517 | ecoaxstk = 0 | edh = 29.3427524233204 | epot = -1230.80213287264 | etot = -974.032097268372
+277700  ekin = 136.347958653297 |  erot = 136.410037403754 | edyn = 272.757996057051 | ebond = 45.854707618979 | eexcv = 0 | estk = -840.566530838626 | ehbond = -334.352320653399 | exstk = -136.427025499286 | ecoaxstk = 0 | edh = 29.748532118248 | epot = -1235.74263725408 | etot = -962.984641197032
+277800  ekin = 136.586467930875 |  erot = 137.483495701648 | edyn = 274.069963632523 | ebond = 46.6447237977111 | eexcv = 0 | estk = -818.918256336323 | ehbond = -346.348695130303 | exstk = -132.600973234752 | ecoaxstk = 0 | edh = 30.0769975656481 | epot = -1221.14620333802 | etot = -947.076239705496
+277900  ekin = 134.652664785046 |  erot = 122.59710116569 | edyn = 257.249765950737 | ebond = 42.2765203410581 | eexcv = 0 | estk = -818.577280993202 | ehbond = -340.0804236689 | exstk = -132.248959963028 | ecoaxstk = 0 | edh = 29.9667812409747 | epot = -1218.6633630431 | etot = -961.413597092362
+278000  ekin = 139.697747357586 |  erot = 129.68160280777 | edyn = 269.379350165356 | ebond = 37.1692915696801 | eexcv = 0 | estk = -834.63112937323 | ehbond = -340.341651233985 | exstk = -142.423791737469 | ecoaxstk = 0 | edh = 29.6309327877207 | epot = -1250.59634798728 | etot = -981.216997821927
+278100  ekin = 131.968759013835 |  erot = 119.231626633132 | edyn = 251.200385646967 | ebond = 38.5493813754921 | eexcv = 0 | estk = -830.6572034188 | ehbond = -332.043510196596 | exstk = -138.880696864783 | ecoaxstk = 0 | edh = 29.6016883706912 | epot = -1233.430340734 | etot = -982.229955087029
+278200  ekin = 125.837309713903 |  erot = 136.144023539354 | edyn = 261.981333253257 | ebond = 42.212714824007 | eexcv = 0 | estk = -826.236884633024 | ehbond = -343.324455322681 | exstk = -139.543811071681 | ecoaxstk = 0 | edh = 30.1898493329411 | epot = -1236.70258687044 | etot = -974.721253617181
+278300  ekin = 120.405511376524 |  erot = 142.055697444599 | edyn = 262.461208821123 | ebond = 40.5143054054427 | eexcv = 0 | estk = -831.824036715159 | ehbond = -336.018745376985 | exstk = -150.010143845769 | ecoaxstk = 0 | edh = 29.4594343396549 | epot = -1247.87918619281 | etot = -985.417977371692
+278400  ekin = 131.373372045317 |  erot = 133.846374992933 | edyn = 265.21974703825 | ebond = 35.8326239212132 | eexcv = 0 | estk = -833.111686810483 | ehbond = -340.311247532985 | exstk = -141.454282102883 | ecoaxstk = 0 | edh = 29.1451999840066 | epot = -1249.89939254113 | etot = -984.679645502881
+278500  ekin = 127.003490698577 |  erot = 136.25160036476 | edyn = 263.255091063337 | ebond = 38.0319503025715 | eexcv = 0 | estk = -842.422872902078 | ehbond = -340.907133332997 | exstk = -136.364826607091 | ecoaxstk = 0 | edh = 29.5262389681062 | epot = -1252.13664357149 | etot = -988.881552508151
+278600  ekin = 133.344269926541 |  erot = 124.166073170737 | edyn = 257.510343097278 | ebond = 28.9036380746307 | eexcv = 0 | estk = -829.667876519341 | ehbond = -358.53031457774 | exstk = -143.685201138491 | ecoaxstk = 0 | edh = 29.4642288566986 | epot = -1273.51552530424 | etot = -1016.00518220696
+278700  ekin = 128.273807669298 |  erot = 129.449974991214 | edyn = 257.723782660513 | ebond = 49.1587368916673 | eexcv = 0 | estk = -832.397524052062 | ehbond = -333.648538891879 | exstk = -138.589489662411 | ecoaxstk = 0 | edh = 29.5589727223491 | epot = -1225.91784299234 | etot = -968.194060331823
+278800  ekin = 137.344460029275 |  erot = 131.275150387127 | edyn = 268.619610416402 | ebond = 36.7312194952754 | eexcv = 0 | estk = -833.35042499277 | ehbond = -340.852003739527 | exstk = -141.932503332768 | ecoaxstk = 0 | edh = 29.5350505147507 | epot = -1249.86866205504 | etot = -981.249051638637
+278900  ekin = 137.829902477527 |  erot = 140.422633424213 | edyn = 278.25253590174 | ebond = 35.7289167344533 | eexcv = 0 | estk = -824.136237182624 | ehbond = -353.574113043224 | exstk = -137.822129760007 | ecoaxstk = 0 | edh = 29.3555831858428 | epot = -1250.44798006556 | etot = -972.195444163819
+279000  ekin = 122.765844535175 |  erot = 130.777160568361 | edyn = 253.543005103535 | ebond = 36.6516441258722 | eexcv = 0 | estk = -804.08722285898 | ehbond = -338.659704916551 | exstk = -146.676420461401 | ecoaxstk = 0 | edh = 28.8817079704441 | epot = -1223.88999614062 | etot = -970.34699103708
+279100  ekin = 127.751177831157 |  erot = 131.004079665287 | edyn = 258.755257496444 | ebond = 34.5376810154536 | eexcv = 0 | estk = -810.136030751098 | ehbond = -339.991496104496 | exstk = -147.322873456148 | ecoaxstk = 0 | edh = 28.9768860600706 | epot = -1233.93583323622 | etot = -975.180575739774
+279200  ekin = 130.901553319113 |  erot = 139.277579008205 | edyn = 270.179132327319 | ebond = 37.546798953669 | eexcv = 0 | estk = -804.092667826553 | ehbond = -351.485878330376 | exstk = -153.063921228304 | ecoaxstk = 0 | edh = 28.6946848423369 | epot = -1242.40098358923 | etot = -972.221851261908
+279300  ekin = 148.744963236763 |  erot = 129.68584148517 | edyn = 278.430804721933 | ebond = 36.2233975012795 | eexcv = 0 | estk = -820.963718759225 | ehbond = -329.475003983879 | exstk = -144.227178700799 | ecoaxstk = 0 | edh = 28.6455640283139 | epot = -1229.79693991431 | etot = -951.366135192377
+279400  ekin = 141.096244534829 |  erot = 147.026114696239 | edyn = 288.122359231068 | ebond = 47.2886166044266 | eexcv = 0 | estk = -798.796199619654 | ehbond = -341.427653260039 | exstk = -147.175135954782 | ecoaxstk = 0 | edh = 28.3492440056452 | epot = -1211.7611282244 | etot = -923.638768993336
+279500  ekin = 131.802347528004 |  erot = 137.538778327054 | edyn = 269.341125855057 | ebond = 36.3209447764333 | eexcv = 0 | estk = -805.052055093525 | ehbond = -340.443810644378 | exstk = -146.100992969294 | ecoaxstk = 0 | edh = 28.7084733309864 | epot = -1226.56744059978 | etot = -957.22631474472
+279600  ekin = 142.310313347976 |  erot = 121.253122604877 | edyn = 263.563435952852 | ebond = 41.5876959537537 | eexcv = 0 | estk = -835.647522720969 | ehbond = -339.846823210661 | exstk = -136.122661625735 | ecoaxstk = 0 | edh = 29.0181462384616 | epot = -1241.01116536515 | etot = -977.447729412297
+279700  ekin = 143.285537515489 |  erot = 122.23813957424 | edyn = 265.523677089729 | ebond = 43.3668046563695 | eexcv = 0 | estk = -814.871338834705 | ehbond = -333.280338854924 | exstk = -148.841953479279 | ecoaxstk = 0 | edh = 29.299672581624 | epot = -1224.32715393092 | etot = -958.803476841187
+279800  ekin = 135.527649321486 |  erot = 132.607318623635 | edyn = 268.134967945121 | ebond = 39.4499403763588 | eexcv = 0 | estk = -820.373414059553 | ehbond = -341.799293391426 | exstk = -142.587021626106 | ecoaxstk = 0 | edh = 29.6207813388174 | epot = -1235.68900736191 | etot = -967.554039416787
+279900  ekin = 133.283995764652 |  erot = 131.921083421128 | edyn = 265.20507918578 | ebond = 46.2676109198112 | eexcv = 0 | estk = -811.662068710378 | ehbond = -327.37659839937 | exstk = -149.609173878132 | ecoaxstk = 0 | edh = 29.4570347453964 | epot = -1212.92319532267 | etot = -947.718116136892
+280000  ekin = 146.048289287833 |  erot = 148.782016531526 | edyn = 294.830305819359 | ebond = 36.8647985101615 | eexcv = 0 | estk = -823.387909562583 | ehbond = -354.032194467126 | exstk = -139.155171441669 | ecoaxstk = 0 | edh = 29.3484904724665 | epot = -1250.36198648875 | etot = -955.531680669391
+280100  ekin = 127.597257735883 |  erot = 131.177512467088 | edyn = 258.774770202971 | ebond = 46.9002193599231 | eexcv = 0 | estk = -818.804489270448 | ehbond = -338.616535873278 | exstk = -139.517477384133 | ecoaxstk = 0 | edh = 29.7674168463567 | epot = -1220.27086632158 | etot = -961.496096118608
+280200  ekin = 128.063738341009 |  erot = 137.399515146846 | edyn = 265.463253487855 | ebond = 31.9621161549023 | eexcv = 0 | estk = -810.697745400018 | ehbond = -338.530121461034 | exstk = -140.90609416886 | ecoaxstk = 0 | edh = 29.562041392703 | epot = -1228.60980348231 | etot = -963.146549994451
+280300  ekin = 130.129582539144 |  erot = 141.559139760482 | edyn = 271.688722299627 | ebond = 37.3896923721865 | eexcv = 0 | estk = -825.676060668981 | ehbond = -332.723439427697 | exstk = -150.567016728018 | ecoaxstk = 0 | edh = 29.6248511584738 | epot = -1241.95197329404 | etot = -970.263250994409
+280400  ekin = 144.377099130975 |  erot = 116.867131622771 | edyn = 261.244230753746 | ebond = 43.3056086626424 | eexcv = 0 | estk = -821.819449878239 | ehbond = -316.236904221495 | exstk = -149.985808106413 | ecoaxstk = 0 | edh = 29.8346542133956 | epot = -1214.90189933011 | etot = -953.657668576362
+280500  ekin = 137.029902396494 |  erot = 118.474021774073 | edyn = 255.503924170567 | ebond = 38.4966475672801 | eexcv = 0 | estk = -790.846016097576 | ehbond = -337.329537549939 | exstk = -142.923345813468 | ecoaxstk = 0 | edh = 29.5161537050721 | epot = -1203.08609818863 | etot = -947.582174018063
+280600  ekin = 132.029935361094 |  erot = 139.560304193121 | edyn = 271.590239554215 | ebond = 34.1062758749215 | eexcv = 0 | estk = -812.107222109814 | ehbond = -344.361171403843 | exstk = -142.048319944609 | ecoaxstk = 0 | edh = 29.5447049820479 | epot = -1234.8657326013 | etot = -963.275493047082
+280700  ekin = 144.958427874127 |  erot = 131.966990180355 | edyn = 276.925418054482 | ebond = 48.4849717169132 | eexcv = 0 | estk = -818.160342737272 | ehbond = -342.109355497358 | exstk = -139.214694641305 | ecoaxstk = 0 | edh = 29.8191254853574 | epot = -1221.18029567366 | etot = -944.254877619182
+280800  ekin = 140.591548232875 |  erot = 113.160512784266 | edyn = 253.752061017141 | ebond = 38.3442838721602 | eexcv = 0 | estk = -833.746291813751 | ehbond = -313.540058652828 | exstk = -139.011810998794 | ecoaxstk = 0 | edh = 29.9219954324783 | epot = -1218.03188216074 | etot = -964.279821143594
+280900  ekin = 132.652719431753 |  erot = 137.05491011721 | edyn = 269.707629548962 | ebond = 38.4894941801793 | eexcv = 0 | estk = -831.915213597646 | ehbond = -321.404056933764 | exstk = -142.704505579523 | ecoaxstk = 0 | edh = 30.1481061541501 | epot = -1227.3861757766 | etot = -957.678546227641
+281000  ekin = 141.444961729251 |  erot = 133.459616511739 | edyn = 274.904578240991 | ebond = 43.0874624543584 | eexcv = 0 | estk = -814.493495658683 | ehbond = -340.979503996622 | exstk = -147.043541309126 | ecoaxstk = 0 | edh = 30.3634271670538 | epot = -1229.06565134302 | etot = -954.161073102027
+281100  ekin = 123.037331531464 |  erot = 134.920282575557 | edyn = 257.957614107021 | ebond = 38.3064089819984 | eexcv = 0 | estk = -831.52214155496 | ehbond = -323.315235316194 | exstk = -140.740764297356 | ecoaxstk = 0 | edh = 30.58304083805 | epot = -1226.68869134846 | etot = -968.73107724144
+281200  ekin = 132.166245921743 |  erot = 133.372190162088 | edyn = 265.538436083831 | ebond = 34.4718425969454 | eexcv = 0 | estk = -835.617550860635 | ehbond = -325.44321857012 | exstk = -140.280673207137 | ecoaxstk = 0 | edh = 30.1129472602668 | epot = -1236.75665278068 | etot = -971.218216696848
+281300  ekin = 132.124179130593 |  erot = 115.58808996294 | edyn = 247.712269093532 | ebond = 40.161144532602 | eexcv = 0 | estk = -826.817929672031 | ehbond = -326.691181555005 | exstk = -138.959293231844 | ecoaxstk = 0 | edh = 29.5802688008784 | epot = -1222.7269911254 | etot = -975.014722031867
+281400  ekin = 122.662867420004 |  erot = 141.965828793916 | edyn = 264.628696213919 | ebond = 36.6370218632875 | eexcv = 0 | estk = -808.635973859397 | ehbond = -349.819545972759 | exstk = -143.135530046203 | ecoaxstk = 0 | edh = 29.0646930399888 | epot = -1235.88933497508 | etot = -971.260638761163
+281500  ekin = 133.948690447085 |  erot = 139.126296707476 | edyn = 273.074987154561 | ebond = 44.2740928062098 | eexcv = 0 | estk = -800.11592203778 | ehbond = -337.564753990092 | exstk = -139.447939896746 | ecoaxstk = 0 | edh = 28.7403513246898 | epot = -1204.11417179372 | etot = -931.039184639157
+281600  ekin = 145.669233331635 |  erot = 125.941139745932 | edyn = 271.610373077567 | ebond = 36.8186803460092 | eexcv = 0 | estk = -830.593862942494 | ehbond = -327.5608964205 | exstk = -153.277276322741 | ecoaxstk = 0 | edh = 28.4737456178566 | epot = -1246.13960972187 | etot = -974.529236644303
+281700  ekin = 131.95495714054 |  erot = 130.646517872592 | edyn = 262.601475013132 | ebond = 42.9332703048993 | eexcv = 0 | estk = -836.786002087983 | ehbond = -305.448155342398 | exstk = -162.115154188009 | ecoaxstk = 0 | edh = 28.9123650110604 | epot = -1232.50367630243 | etot = -969.902201289299
+281800  ekin = 128.800828112102 |  erot = 132.175956407362 | edyn = 260.976784519464 | ebond = 39.8457822037106 | eexcv = 0 | estk = -819.916708273747 | ehbond = -339.396058360414 | exstk = -152.840444888226 | ecoaxstk = 0 | edh = 28.5388728659463 | epot = -1243.76855645273 | etot = -982.791771933266
+281900  ekin = 125.557468863789 |  erot = 122.501227720063 | edyn = 248.058696583852 | ebond = 45.4708033866136 | eexcv = 0 | estk = -816.884086507644 | ehbond = -332.011887005702 | exstk = -149.388895724338 | ecoaxstk = 0 | edh = 28.4489159371304 | epot = -1224.36514991394 | etot = -976.306453330089
+282000  ekin = 138.648887560648 |  erot = 137.203685874588 | edyn = 275.852573435235 | ebond = 38.120989915768 | eexcv = 0 | estk = -830.463943170665 | ehbond = -344.854597720851 | exstk = -142.562889200452 | ecoaxstk = 0 | edh = 28.6665720031384 | epot = -1251.09386817306 | etot = -975.241294737826
+282100  ekin = 117.155294231611 |  erot = 139.638480700499 | edyn = 256.793774932111 | ebond = 46.1750298372048 | eexcv = 0 | estk = -807.133671625881 | ehbond = -335.550173547565 | exstk = -153.732658203372 | ecoaxstk = 0 | edh = 28.8761512670193 | epot = -1221.36532227259 | etot = -964.571547340482
+282200  ekin = 133.415801309252 |  erot = 124.69813541663 | edyn = 258.113936725882 | ebond = 46.915301498614 | eexcv = 0 | estk = -802.435720858534 | ehbond = -339.442232810923 | exstk = -152.56233985224 | ecoaxstk = 0 | edh = 28.7173832479428 | epot = -1218.80760877514 | etot = -960.693672049258
+282300  ekin = 136.290541790805 |  erot = 131.003621572448 | edyn = 267.294163363253 | ebond = 40.3511676765297 | eexcv = 0 | estk = -818.212814708896 | ehbond = -348.40841296534 | exstk = -138.062873901813 | ecoaxstk = 0 | edh = 28.8647574440063 | epot = -1235.46817645551 | etot = -968.174013092259
+282400  ekin = 142.404096798728 |  erot = 133.279982644965 | edyn = 275.684079443693 | ebond = 39.0725779900529 | eexcv = 0 | estk = -809.231889474 | ehbond = -329.2685301251 | exstk = -148.090768045354 | ecoaxstk = 0 | edh = 29.4403561541086 | epot = -1218.07825350029 | etot = -942.3941740566
+282500  ekin = 152.050159383138 |  erot = 133.751399463722 | edyn = 285.80155884686 | ebond = 46.0976829146262 | eexcv = 0 | estk = -817.733033519896 | ehbond = -308.059297745354 | exstk = -148.945143463286 | ecoaxstk = 0 | edh = 29.6063840357425 | epot = -1199.03340777817 | etot = -913.231848931308
+282600  ekin = 158.427531672638 |  erot = 114.162756936995 | edyn = 272.590288609633 | ebond = 44.7022049071218 | eexcv = 0 | estk = -792.321050676295 | ehbond = -327.100964433384 | exstk = -149.510147873486 | ecoaxstk = 0 | edh = 29.4151556401777 | epot = -1194.81480243587 | etot = -922.224513826233
+282700  ekin = 155.194800586975 |  erot = 135.110025713254 | edyn = 290.304826300229 | ebond = 39.2268785908875 | eexcv = 0 | estk = -800.902121591572 | ehbond = -335.039840827348 | exstk = -145.372942156802 | ecoaxstk = 0 | edh = 28.920307278807 | epot = -1213.16771870603 | etot = -922.862892405798
+282800  ekin = 159.838387648835 |  erot = 140.529094696247 | edyn = 300.367482345081 | ebond = 40.5375860094633 | eexcv = 0 | estk = -806.595177636162 | ehbond = -336.372452211902 | exstk = -148.247567324182 | ecoaxstk = 0 | edh = 28.8159092664359 | epot = -1221.86170189635 | etot = -921.494219551265
+282900  ekin = 140.305961673904 |  erot = 127.610668773388 | edyn = 267.916630447292 | ebond = 47.714587394407 | eexcv = 0 | estk = -810.348597367071 | ehbond = -314.642199524318 | exstk = -154.882588535013 | ecoaxstk = 0 | edh = 29.3987045262405 | epot = -1202.76009350575 | etot = -934.843463058462
+283000  ekin = 157.076801234821 |  erot = 147.698031255895 | edyn = 304.774832490717 | ebond = 43.6069895692344 | eexcv = 0 | estk = -812.324154350813 | ehbond = -355.375126461832 | exstk = -148.281112213076 | ecoaxstk = 0 | edh = 28.9575072347981 | epot = -1243.41589622169 | etot = -938.641063730971
+283100  ekin = 155.661398032758 |  erot = 128.321907421867 | edyn = 283.983305454625 | ebond = 35.6805257668049 | eexcv = 0 | estk = -833.342372190998 | ehbond = -327.460596504592 | exstk = -147.920250241281 | ecoaxstk = 0 | edh = 28.9813309730389 | epot = -1244.06136219703 | etot = -960.078056742402
+283200  ekin = 147.37428962529 |  erot = 125.008868473629 | edyn = 272.383158098918 | ebond = 38.8682573944338 | eexcv = 0 | estk = -811.071983764395 | ehbond = -337.827808688272 | exstk = -156.957246538801 | ecoaxstk = 0 | edh = 28.8531511431725 | epot = -1238.13563045386 | etot = -965.752472354943
+283300  ekin = 150.794287464924 |  erot = 123.542873088439 | edyn = 274.337160553363 | ebond = 41.7605095432207 | eexcv = 0 | estk = -832.592743054512 | ehbond = -343.043499287124 | exstk = -142.102795049445 | ecoaxstk = 0 | edh = 29.3412611174181 | epot = -1246.63726673044 | etot = -972.300106177079
+283400  ekin = 139.253530357607 |  erot = 136.260403176662 | edyn = 275.513933534268 | ebond = 49.1722753346949 | eexcv = 0 | estk = -843.064456088905 | ehbond = -329.934375075363 | exstk = -148.627843689276 | ecoaxstk = 0 | edh = 29.4870249888366 | epot = -1242.96737453001 | etot = -967.453440995744
+283500  ekin = 143.13340478986 |  erot = 128.797093928217 | edyn = 271.930498718078 | ebond = 39.6600327104047 | eexcv = 0 | estk = -812.304758511134 | ehbond = -326.181202960747 | exstk = -151.950034287111 | ecoaxstk = 0 | edh = 29.2017605087552 | epot = -1221.57420253983 | etot = -949.643703821755
+283600  ekin = 149.376092970734 |  erot = 152.115402934718 | edyn = 301.491495905452 | ebond = 42.3001789394095 | eexcv = 0 | estk = -833.464736666331 | ehbond = -341.331505743969 | exstk = -143.175700497215 | ecoaxstk = 0 | edh = 29.0108716525702 | epot = -1246.66089231553 | etot = -945.169396410082
+283700  ekin = 146.47743875639 |  erot = 124.673158473631 | edyn = 271.150597230021 | ebond = 44.1554748502221 | eexcv = 0 | estk = -813.897552252065 | ehbond = -335.676540210763 | exstk = -147.039331308603 | ecoaxstk = 0 | edh = 29.411717489205 | epot = -1223.046231432 | etot = -951.895634201984
+283800  ekin = 120.649447037778 |  erot = 130.366781158427 | edyn = 251.016228196206 | ebond = 47.0979078736672 | eexcv = 0 | estk = -813.029123530529 | ehbond = -325.130982608708 | exstk = -147.999202213659 | ecoaxstk = 0 | edh = 28.7827523851768 | epot = -1210.27864809405 | etot = -959.262419897846
+283900  ekin = 131.808848789261 |  erot = 140.40416297203 | edyn = 272.213011761291 | ebond = 36.5756809395803 | eexcv = 0 | estk = -816.200834678353 | ehbond = -330.033481462101 | exstk = -152.571365774413 | ecoaxstk = 0 | edh = 28.4206460800749 | epot = -1233.80935489521 | etot = -961.596343133921
+284000  ekin = 131.434329865523 |  erot = 139.150981538715 | edyn = 270.585311404238 | ebond = 45.9967856019796 | eexcv = 0 | estk = -811.402426315076 | ehbond = -333.229865037204 | exstk = -147.176745624451 | ecoaxstk = 0 | edh = 28.5334124331438 | epot = -1217.27883894161 | etot = -946.69352753737
+284100  ekin = 126.870972282766 |  erot = 130.870208310871 | edyn = 257.741180593636 | ebond = 51.093650345979 | eexcv = 0 | estk = -814.069352667923 | ehbond = -335.017457925507 | exstk = -147.258160866595 | ecoaxstk = 0 | edh = 28.8879283002844 | epot = -1216.36339281376 | etot = -958.622212220126
+284200  ekin = 117.991413623523 |  erot = 138.509987203422 | edyn = 256.501400826945 | ebond = 50.6271914840435 | eexcv = 0 | estk = -816.358472518166 | ehbond = -317.61648278874 | exstk = -153.425101626992 | ecoaxstk = 0 | edh = 29.1310956853326 | epot = -1207.64176976452 | etot = -951.140368937577
+284300  ekin = 135.890512531911 |  erot = 133.681726867641 | edyn = 269.572239399552 | ebond = 45.7085902863632 | eexcv = 0 | estk = -832.367186515993 | ehbond = -330.624596631232 | exstk = -147.032654261629 | ecoaxstk = 0 | edh = 29.5475266725665 | epot = -1234.76832044993 | etot = -965.196081050374
+284400  ekin = 113.504494966676 |  erot = 119.507409891171 | edyn = 233.011904857848 | ebond = 38.3630769418508 | eexcv = 0 | estk = -819.088207196202 | ehbond = -326.825718535009 | exstk = -135.666861641271 | ecoaxstk = 0 | edh = 29.6215167764164 | epot = -1213.59619365422 | etot = -980.584288796367
+284500  ekin = 127.924567959462 |  erot = 122.492345036896 | edyn = 250.416912996358 | ebond = 35.5341318308555 | eexcv = 0 | estk = -820.50767176515 | ehbond = -336.505600403205 | exstk = -135.761347787715 | ecoaxstk = 0 | edh = 29.5981177973189 | epot = -1227.6423703279 | etot = -977.225457331537
+284600  ekin = 135.259516288388 |  erot = 136.052644949492 | edyn = 271.312161237879 | ebond = 43.6603432290699 | eexcv = 0 | estk = -838.54184108374 | ehbond = -323.662576906234 | exstk = -137.677841059148 | ecoaxstk = 0 | edh = 29.5014696903401 | epot = -1226.72044612971 | etot = -955.408284891832
+284700  ekin = 126.91624811219 |  erot = 128.512845654889 | edyn = 255.429093767079 | ebond = 43.6526807572392 | eexcv = 0 | estk = -830.539835002258 | ehbond = -320.629093656781 | exstk = -148.364776014885 | ecoaxstk = 0 | edh = 29.3432177430503 | epot = -1226.53780617364 | etot = -971.108712406556
+284800  ekin = 131.016194071658 |  erot = 131.919817862429 | edyn = 262.936011934087 | ebond = 48.0498902593044 | eexcv = 0 | estk = -848.209291262621 | ehbond = -325.867577268044 | exstk = -134.257695458854 | ecoaxstk = 0 | edh = 29.7976873067666 | epot = -1230.48698642345 | etot = -967.550974489361
+284900  ekin = 137.098556762508 |  erot = 123.675196877157 | edyn = 260.773753639665 | ebond = 44.0786562472307 | eexcv = 0 | estk = -839.867135962182 | ehbond = -327.023990309275 | exstk = -137.190471736751 | ecoaxstk = 0 | edh = 29.7549424260707 | epot = -1230.24799933491 | etot = -969.474245695241
+285000  ekin = 137.096819522726 |  erot = 123.522297765139 | edyn = 260.619117287865 | ebond = 40.5649942759008 | eexcv = 0 | estk = -824.055131031926 | ehbond = -334.048553458026 | exstk = -134.524473502081 | ecoaxstk = 0 | edh = 29.8614265127091 | epot = -1222.20173720342 | etot = -961.582619915558
+285100  ekin = 130.031210242967 |  erot = 146.360169819678 | edyn = 276.391380062645 | ebond = 41.2954582060989 | eexcv = 0 | estk = -830.654743886049 | ehbond = -312.363784774774 | exstk = -133.913624522994 | ecoaxstk = 0 | edh = 30.2014490635178 | epot = -1205.4352459142 | etot = -929.043865851555
+285200  ekin = 138.166619959972 |  erot = 128.718861251623 | edyn = 266.885481211595 | ebond = 44.7166249536193 | eexcv = 0 | estk = -828.384934994585 | ehbond = -331.066490947029 | exstk = -137.576891749784 | ecoaxstk = 0 | edh = 29.7745705189269 | epot = -1222.53712221885 | etot = -955.651641007257
+285300  ekin = 127.362100849929 |  erot = 133.222347962302 | edyn = 260.584448812231 | ebond = 32.1975689187464 | eexcv = 0.0339053217439366 | estk = -830.992651752616 | ehbond = -325.97138699794 | exstk = -148.154460726633 | ecoaxstk = 0 | edh = 29.3949634952594 | epot = -1243.49206174144 | etot = -982.907612929208
+285400  ekin = 127.804832665117 |  erot = 118.315608062032 | edyn = 246.120440727149 | ebond = 44.4018434102781 | eexcv = 0 | estk = -830.947685363147 | ehbond = -332.761585444764 | exstk = -138.754581889229 | ecoaxstk = 0 | edh = 29.3387400640615 | epot = -1228.7232692228 | etot = -982.602828495652
+285500  ekin = 132.11910816881 |  erot = 130.46483373357 | edyn = 262.58394190238 | ebond = 45.6740196943937 | eexcv = 0 | estk = -838.277371180235 | ehbond = -337.663852591776 | exstk = -142.259986376705 | ecoaxstk = 0 | edh = 29.2129232368338 | epot = -1243.31426721749 | etot = -980.730325315109
+285600  ekin = 127.460675234097 |  erot = 136.144911083042 | edyn = 263.605586317139 | ebond = 48.698305427302 | eexcv = 0 | estk = -830.40193556771 | ehbond = -358.379693903772 | exstk = -151.763864181562 | ecoaxstk = 0 | edh = 28.6786178264734 | epot = -1263.16857039927 | etot = -999.56298408213
+285700  ekin = 129.471055799028 |  erot = 122.306175589167 | edyn = 251.777231388195 | ebond = 44.8127631653353 | eexcv = 0 | estk = -813.139083179336 | ehbond = -353.439395788207 | exstk = -143.494260917287 | ecoaxstk = 0 | edh = 28.3522317349859 | epot = -1236.90774498451 | etot = -985.130513596313
+285800  ekin = 128.234395090598 |  erot = 132.662145902906 | edyn = 260.896540993504 | ebond = 42.3071249900786 | eexcv = 0 | estk = -819.729123867941 | ehbond = -336.148366560078 | exstk = -145.980832938412 | ecoaxstk = 0 | edh = 28.9562740627524 | epot = -1230.5949243136 | etot = -969.698383320095
+285900  ekin = 146.265523800498 |  erot = 128.954401292965 | edyn = 275.219925093463 | ebond = 44.6999010433021 | eexcv = 0 | estk = -816.822254760006 | ehbond = -346.787206856877 | exstk = -143.689765794663 | ecoaxstk = 0 | edh = 28.4523281034551 | epot = -1234.14699826479 | etot = -958.927073171324
+286000  ekin = 127.95385037646 |  erot = 122.029073719729 | edyn = 249.982924096189 | ebond = 40.9985150634203 | eexcv = 0 | estk = -824.535546255556 | ehbond = -325.421440074598 | exstk = -156.342615084063 | ecoaxstk = 0 | edh = 28.7238964348765 | epot = -1236.57718991592 | etot = -986.59426581973
+286100  ekin = 137.925593371146 |  erot = 124.68800843879 | edyn = 262.613601809936 | ebond = 35.304096290726 | eexcv = 0 | estk = -819.585010209239 | ehbond = -346.86052958251 | exstk = -149.190111448115 | ecoaxstk = 0 | edh = 28.9901692962455 | epot = -1251.34138565289 | etot = -988.727783842957
+286200  ekin = 123.261753259634 |  erot = 123.616326691615 | edyn = 246.878079951249 | ebond = 38.5701541518562 | eexcv = 0 | estk = -828.250486442432 | ehbond = -332.411725800325 | exstk = -152.246437934133 | ecoaxstk = 0 | edh = 28.5372220127894 | epot = -1245.80127401224 | etot = -998.923194060995
+286300  ekin = 128.587878589844 |  erot = 138.336463468782 | edyn = 266.924342058626 | ebond = 38.2127252863696 | eexcv = 0 | estk = -827.222218010339 | ehbond = -345.088538810516 | exstk = -149.734500777523 | ecoaxstk = 0 | edh = 28.0346251948864 | epot = -1255.79790711712 | etot = -988.873565058496
+286400  ekin = 126.224277487425 |  erot = 116.391407023303 | edyn = 242.615684510729 | ebond = 45.1213212289756 | eexcv = 0 | estk = -816.000714645231 | ehbond = -343.314528354171 | exstk = -142.559873975471 | ecoaxstk = 0 | edh = 28.4695746425063 | epot = -1228.28422110339 | etot = -985.668536592663
+286500  ekin = 125.190472271122 |  erot = 129.322447492159 | edyn = 254.512919763281 | ebond = 38.6161174511404 | eexcv = 0 | estk = -819.035244163974 | ehbond = -343.256904853888 | exstk = -144.468783779225 | ecoaxstk = 0 | edh = 28.8533395180163 | epot = -1239.29147582793 | etot = -984.778556064649
+286600  ekin = 134.134372169032 |  erot = 139.59751369096 | edyn = 273.731885859992 | ebond = 44.0484643918276 | eexcv = 0 | estk = -831.04733700173 | ehbond = -346.192448717521 | exstk = -149.915798031756 | ecoaxstk = 0 | edh = 28.9248735575606 | epot = -1254.18224580162 | etot = -980.450359941627
+286700  ekin = 130.834461163646 |  erot = 133.174251163569 | edyn = 264.008712327215 | ebond = 37.3848923418285 | eexcv = 0 | estk = -819.102396116264 | ehbond = -348.865119703479 | exstk = -144.021268179044 | ecoaxstk = 0 | edh = 29.3965077676887 | epot = -1245.20738388927 | etot = -981.198671562055
+286800  ekin = 118.312592124106 |  erot = 102.581205982987 | edyn = 220.893798107093 | ebond = 35.676757618591 | eexcv = 0 | estk = -829.934915912683 | ehbond = -331.220546622268 | exstk = -141.382733658663 | ecoaxstk = 0 | edh = 29.4645728205094 | epot = -1237.39686575451 | etot = -1016.50306764742
+286900  ekin = 132.314300628302 |  erot = 131.691258490952 | edyn = 264.005559119254 | ebond = 40.623031375828 | eexcv = 0 | estk = -820.809093056631 | ehbond = -322.543165297305 | exstk = -149.752541253294 | ecoaxstk = 0 | edh = 29.2768692730387 | epot = -1223.20489895836 | etot = -959.199339839109
+287000  ekin = 119.688781413724 |  erot = 132.991394733983 | edyn = 252.680176147707 | ebond = 34.6884224300427 | eexcv = 0 | estk = -839.525663810759 | ehbond = -328.730931817639 | exstk = -136.520378942324 | ecoaxstk = 0 | edh = 29.3898411370996 | epot = -1240.69871100358 | etot = -988.018534855873
+287100  ekin = 136.14965510639 |  erot = 138.878122310546 | edyn = 275.027777416936 | ebond = 25.8839117244801 | eexcv = 0 | estk = -841.695896911879 | ehbond = -340.30603796895 | exstk = -138.2688093592 | ecoaxstk = 0 | edh = 29.5609145221503 | epot = -1264.8259179934 | etot = -989.798140576462
+287200  ekin = 117.612041613727 |  erot = 132.350889528121 | edyn = 249.962931141849 | ebond = 33.9449648212582 | eexcv = 0 | estk = -821.746693725256 | ehbond = -325.499174360596 | exstk = -144.212446352275 | ecoaxstk = 0 | edh = 28.9026340771139 | epot = -1228.61071553975 | etot = -978.647784397906
+287300  ekin = 131.16066977226 |  erot = 129.228607102922 | edyn = 260.389276875183 | ebond = 40.8954771239041 | eexcv = 0 | estk = -825.543081959451 | ehbond = -330.782805336857 | exstk = -152.29669029633 | ecoaxstk = 0 | edh = 28.536743814004 | epot = -1239.19035665473 | etot = -978.801079779547
+287400  ekin = 135.099267256394 |  erot = 123.680211987247 | edyn = 258.779479243641 | ebond = 41.1741891389175 | eexcv = 0 | estk = -829.12240674053 | ehbond = -317.956483507946 | exstk = -154.32633303562 | ecoaxstk = 0 | edh = 28.6697421456423 | epot = -1231.56129199954 | etot = -972.781812755895
+287500  ekin = 137.015655275256 |  erot = 138.656835280813 | edyn = 275.67249055607 | ebond = 38.8291670518306 | eexcv = 0 | estk = -820.665147921309 | ehbond = -326.265298906176 | exstk = -151.419345152914 | ecoaxstk = 0 | edh = 28.6247368052852 | epot = -1230.89588812328 | etot = -955.223397567213
+287600  ekin = 128.321677812911 |  erot = 141.249639129525 | edyn = 269.571316942435 | ebond = 44.5005271412469 | eexcv = 0 | estk = -827.17846722285 | ehbond = -335.232166542848 | exstk = -149.802504793854 | ecoaxstk = 0 | edh = 28.6934683445705 | epot = -1239.01914307374 | etot = -969.4478261313
+287700  ekin = 137.759323960554 |  erot = 131.088618762807 | edyn = 268.847942723361 | ebond = 41.0490618891552 | eexcv = 0 | estk = -810.634119866819 | ehbond = -308.075051812585 | exstk = -147.279731013875 | ecoaxstk = 0 | edh = 29.0980737712308 | epot = -1195.84176703289 | etot = -926.993824309533
+287800  ekin = 155.260689111709 |  erot = 128.803952365411 | edyn = 284.064641477121 | ebond = 32.0348379653418 | eexcv = 0 | estk = -826.877849014658 | ehbond = -304.031920714369 | exstk = -145.99190082787 | ecoaxstk = 0 | edh = 28.9873604316084 | epot = -1215.87947215995 | etot = -931.814830682826
+287900  ekin = 144.827206950202 |  erot = 119.789566176994 | edyn = 264.616773127197 | ebond = 46.558454382615 | eexcv = 0 | estk = -833.196803846439 | ehbond = -336.568988135878 | exstk = -133.158479168231 | ecoaxstk = 0 | edh = 28.8173292941669 | epot = -1227.54848747377 | etot = -962.93171434657
+288000  ekin = 128.88655655983 |  erot = 141.005224245877 | edyn = 269.891780805707 | ebond = 44.8285582474216 | eexcv = 0 | estk = -843.712446294245 | ehbond = -321.535404720365 | exstk = -136.842581017717 | ecoaxstk = 0 | edh = 29.0428441748887 | epot = -1228.21902961002 | etot = -958.327248804309
+288100  ekin = 119.463068282166 |  erot = 124.222074020746 | edyn = 243.685142302911 | ebond = 46.4943802455715 | eexcv = 0 | estk = -826.240855500525 | ehbond = -331.507662720272 | exstk = -142.24549554266 | ecoaxstk = 0 | edh = 29.3371367471141 | epot = -1224.16249677077 | etot = -980.47735446786
+288200  ekin = 130.221227510678 |  erot = 125.417397739665 | edyn = 255.638625250343 | ebond = 54.0526296251944 | eexcv = 0 | estk = -827.057890038107 | ehbond = -344.391197996171 | exstk = -138.503852422735 | ecoaxstk = 0 | edh = 29.4815914903713 | epot = -1226.41871934145 | etot = -970.780094091105
+288300  ekin = 132.529500977635 |  erot = 128.81544926963 | edyn = 261.344950247264 | ebond = 36.326181143125 | eexcv = 0 | estk = -838.27827215862 | ehbond = -332.281129601273 | exstk = -133.27562717315 | ecoaxstk = 0 | edh = 29.49151938807 | epot = -1238.01732840185 | etot = -976.672378154583
+288400  ekin = 129.895674903368 |  erot = 137.171027420495 | edyn = 267.066702323863 | ebond = 43.3522363823821 | eexcv = 0 | estk = -831.121359004096 | ehbond = -323.489780280183 | exstk = -144.980356682455 | ecoaxstk = 0 | edh = 29.3535813205364 | epot = -1226.88567826382 | etot = -959.818975939952
+288500  ekin = 143.86892385063 |  erot = 137.764371838057 | edyn = 281.633295688687 | ebond = 37.7638455226042 | eexcv = 0 | estk = -834.687361004832 | ehbond = -352.935583691532 | exstk = -141.519108496906 | ecoaxstk = 0 | edh = 28.7593711527496 | epot = -1262.61883651792 | etot = -980.98554082923
+288600  ekin = 130.687779047467 |  erot = 121.793309964684 | edyn = 252.481089012151 | ebond = 46.3971268249073 | eexcv = 0 | estk = -835.47443730568 | ehbond = -331.005783201265 | exstk = -146.968841532236 | ecoaxstk = 0 | edh = 29.0219449265139 | epot = -1238.02999028776 | etot = -985.548901275609
+288700  ekin = 144.581401145055 |  erot = 130.430559161443 | edyn = 275.011960306499 | ebond = 42.5253387773127 | eexcv = 0 | estk = -828.885538695095 | ehbond = -318.702986065213 | exstk = -145.367976242119 | ecoaxstk = 0 | edh = 29.0219997865417 | epot = -1221.40916243857 | etot = -946.397202132073
+288800  ekin = 140.851465821133 |  erot = 136.679237791546 | edyn = 277.530703612679 | ebond = 46.9529766012834 | eexcv = 0 | estk = -838.506143528003 | ehbond = -305.980163273164 | exstk = -146.804110642585 | ecoaxstk = 0 | edh = 29.1646266474792 | epot = -1215.17281419499 | etot = -937.642110582311
+288900  ekin = 125.630201356794 |  erot = 138.537082879407 | edyn = 264.1672842362 | ebond = 37.1567333192533 | eexcv = 0 | estk = -854.061582044777 | ehbond = -312.151658289623 | exstk = -137.034748060338 | ecoaxstk = 0 | edh = 29.8463188043004 | epot = -1236.24493627118 | etot = -972.077652034984
+289000  ekin = 122.4402837978 |  erot = 133.834175542357 | edyn = 256.274459340157 | ebond = 41.8855673541886 | eexcv = 0 | estk = -850.551135303373 | ehbond = -340.655368204466 | exstk = -134.82802964333 | ecoaxstk = 0 | edh = 29.74561061157 | epot = -1254.40335518541 | etot = -998.128895845254
+289100  ekin = 132.995473114683 |  erot = 135.621415761939 | edyn = 268.616888876622 | ebond = 37.2779540305682 | eexcv = 0 | estk = -848.459198143535 | ehbond = -312.68298563192 | exstk = -142.788515410814 | ecoaxstk = 0 | edh = 29.8162437226765 | epot = -1236.83650143302 | etot = -968.219612556402
+289200  ekin = 126.502263806123 |  erot = 140.521530017091 | edyn = 267.023793823214 | ebond = 40.8653871368378 | eexcv = 0 | estk = -834.801190358669 | ehbond = -327.008634326774 | exstk = -136.802638371767 | ecoaxstk = 0 | edh = 30.240022776505 | epot = -1227.50705314387 | etot = -960.483259320654
+289300  ekin = 142.610946603895 |  erot = 123.595754076757 | edyn = 266.206700680652 | ebond = 39.2607704254176 | eexcv = 0 | estk = -825.673787904285 | ehbond = -326.001886886373 | exstk = -137.671922401489 | ecoaxstk = 0 | edh = 30.1943843294726 | epot = -1219.89244243726 | etot = -953.685741756604
+289400  ekin = 141.549300922668 |  erot = 142.686742599314 | edyn = 284.236043521982 | ebond = 36.5386583959412 | eexcv = 0 | estk = -822.003159778309 | ehbond = -316.004118335278 | exstk = -141.422627351807 | ecoaxstk = 0 | edh = 30.3119312808433 | epot = -1212.57931578861 | etot = -928.343272266628
+289500  ekin = 131.603426563269 |  erot = 134.748877793121 | edyn = 266.35230435639 | ebond = 39.4257055611328 | eexcv = 0 | estk = -827.938643231834 | ehbond = -311.787540018039 | exstk = -131.317501563249 | ecoaxstk = 0 | edh = 30.1938040361076 | epot = -1201.42417521588 | etot = -935.071870859492
+289600  ekin = 154.404500679245 |  erot = 132.172017754451 | edyn = 286.576518433695 | ebond = 31.8576224315244 | eexcv = 0 | estk = -822.731257595996 | ehbond = -324.998816499979 | exstk = -128.220420885771 | ecoaxstk = 0 | edh = 29.6614880417373 | epot = -1214.43138450848 | etot = -927.854866074789
+289700  ekin = 142.143925462882 |  erot = 142.634686465868 | edyn = 284.77861192875 | ebond = 37.8701300212641 | eexcv = 0 | estk = -835.960691742685 | ehbond = -334.605954943485 | exstk = -136.226296858285 | ecoaxstk = 0 | edh = 29.2535050071281 | epot = -1239.66930851606 | etot = -954.890696587313
+289800  ekin = 130.061490867097 |  erot = 142.58973473171 | edyn = 272.651225598807 | ebond = 37.90775904036 | eexcv = 0 | estk = -820.395229323577 | ehbond = -336.934669564292 | exstk = -147.447655589861 | ecoaxstk = 0 | edh = 29.2031209627036 | epot = -1237.66667447467 | etot = -965.015448875859
+289900  ekin = 131.651076155114 |  erot = 130.965541537276 | edyn = 262.61661769239 | ebond = 39.2476521791629 | eexcv = 0 | estk = -840.199856960108 | ehbond = -340.271712685677 | exstk = -145.131669770046 | ecoaxstk = 0 | edh = 29.3578776138296 | epot = -1256.99770962284 | etot = -994.381091930449
+290000  ekin = 115.249693541832 |  erot = 145.892321901265 | edyn = 261.142015443096 | ebond = 37.8570201128813 | eexcv = 0 | estk = -847.815863186882 | ehbond = -332.068938326583 | exstk = -141.179016627408 | ecoaxstk = 0 | edh = 29.4893004628382 | epot = -1253.71749756515 | etot = -992.575482122058
+290100  ekin = 124.571147736174 |  erot = 122.744030079368 | edyn = 247.315177815543 | ebond = 38.7299730574988 | eexcv = 0 | estk = -829.419683792152 | ehbond = -324.145497159464 | exstk = -153.435189931579 | ecoaxstk = 0 | edh = 28.9757467952727 | epot = -1239.29465103042 | etot = -991.979473214879
+290200  ekin = 126.214242412899 |  erot = 121.558996237046 | edyn = 247.773238649945 | ebond = 38.2077385228369 | eexcv = 0 | estk = -816.508602160687 | ehbond = -361.21720483251 | exstk = -139.403035750746 | ecoaxstk = 0 | edh = 28.9979367839535 | epot = -1249.92316743715 | etot = -1002.14992878721
+290300  ekin = 121.679390093242 |  erot = 140.830252807364 | edyn = 262.509642900606 | ebond = 40.8068913590556 | eexcv = 0 | estk = -833.532785644432 | ehbond = -333.82695282277 | exstk = -142.972233634609 | ecoaxstk = 0 | edh = 28.6618029524743 | epot = -1240.86327779028 | etot = -978.353634889674
+290400  ekin = 130.583954566839 |  erot = 137.963732414354 | edyn = 268.547686981193 | ebond = 37.1366943516896 | eexcv = 0 | estk = -823.752631667067 | ehbond = -339.645031627382 | exstk = -143.020953987227 | ecoaxstk = 0 | edh = 28.5664509210996 | epot = -1240.71547200889 | etot = -972.167785027694
+290500  ekin = 137.480826622667 |  erot = 133.216542782101 | edyn = 270.697369404768 | ebond = 39.2757190637454 | eexcv = 0 | estk = -825.691153428365 | ehbond = -347.925397040547 | exstk = -146.756528785658 | ecoaxstk = 0 | edh = 28.8072149842404 | epot = -1252.29014520658 | etot = -981.592775801817
+290600  ekin = 130.007246451251 |  erot = 129.678586052825 | edyn = 259.685832504076 | ebond = 37.7780904122423 | eexcv = 0 | estk = -836.054427439006 | ehbond = -340.464767352289 | exstk = -133.649458401575 | ecoaxstk = 0 | edh = 28.7116201090711 | epot = -1243.67894267156 | etot = -983.99311016748
+290700  ekin = 138.923805372142 |  erot = 126.541140275645 | edyn = 265.464945647788 | ebond = 33.6945391540607 | eexcv = 0 | estk = -825.597384800235 | ehbond = -339.156646339265 | exstk = -148.403276983616 | ecoaxstk = 0 | edh = 28.7007845458015 | epot = -1250.76198442325 | etot = -985.297038775466
+290800  ekin = 143.108798368905 |  erot = 117.905861827708 | edyn = 261.014660196613 | ebond = 44.121896361924 | eexcv = 0 | estk = -828.886197687792 | ehbond = -344.128108636708 | exstk = -149.158772967382 | ecoaxstk = 0 | edh = 28.8296563277841 | epot = -1249.22152660217 | etot = -988.206866405561
+290900  ekin = 129.563592905945 |  erot = 134.981443101569 | edyn = 264.545036007514 | ebond = 43.3126554509139 | eexcv = 0 | estk = -840.04820710182 | ehbond = -313.184302515522 | exstk = -157.012530289278 | ecoaxstk = 0 | edh = 29.1353610895006 | epot = -1237.79702336621 | etot = -973.251987358691
+291000  ekin = 124.375252990071 |  erot = 137.483129455263 | edyn = 261.858382445334 | ebond = 37.7001212447201 | eexcv = 0 | estk = -831.858113119401 | ehbond = -331.934930853124 | exstk = -144.053110218718 | ecoaxstk = 0 | edh = 29.5222068435225 | epot = -1240.623826103 | etot = -978.765443657668
+291100  ekin = 115.848485642829 |  erot = 111.918958438649 | edyn = 227.767444081478 | ebond = 38.591011262596 | eexcv = 0 | estk = -820.343953557801 | ehbond = -337.29243383593 | exstk = -136.407327715799 | ecoaxstk = 0 | edh = 29.6217651733005 | epot = -1225.83093867363 | etot = -998.063494592155
+291200  ekin = 122.910420957658 |  erot = 123.829774953261 | edyn = 246.740195910919 | ebond = 38.1330026541616 | eexcv = 0 | estk = -829.768182773604 | ehbond = -336.760086010847 | exstk = -146.214622515565 | ecoaxstk = 0 | edh = 28.889705235482 | epot = -1245.72018341037 | etot = -998.979987499454
+291300  ekin = 129.578499385173 |  erot = 129.630898768624 | edyn = 259.209398153798 | ebond = 42.7910256011754 | eexcv = 0 | estk = -817.581295866862 | ehbond = -338.049996137203 | exstk = -147.680429275046 | ecoaxstk = 0 | edh = 28.9681858936054 | epot = -1231.55250978433 | etot = -972.343111630533
+291400  ekin = 132.085682053128 |  erot = 138.103702261139 | edyn = 270.189384314267 | ebond = 37.6389507504055 | eexcv = 0 | estk = -822.94983146454 | ehbond = -334.981643105962 | exstk = -147.251386508853 | ecoaxstk = 0 | edh = 28.5957685001015 | epot = -1238.94814182885 | etot = -968.75875751458
+291500  ekin = 150.717571085914 |  erot = 124.632540671789 | edyn = 275.350111757703 | ebond = 30.2966210315244 | eexcv = 0 | estk = -826.351546166376 | ehbond = -343.701396308015 | exstk = -143.210730989026 | ecoaxstk = 0 | edh = 28.5860240131 | epot = -1254.38102841879 | etot = -979.030916661089
+291600  ekin = 132.185041253585 |  erot = 123.999905750772 | edyn = 256.184947004357 | ebond = 49.7682833831809 | eexcv = 0 | estk = -835.254950571136 | ehbond = -343.918971842707 | exstk = -141.611042401734 | ecoaxstk = 0 | edh = 28.3749241205736 | epot = -1242.64175731182 | etot = -986.456810307464
+291700  ekin = 140.74366530129 |  erot = 129.206493446319 | edyn = 269.950158747609 | ebond = 39.9544742973532 | eexcv = 0 | estk = -803.544532417506 | ehbond = -338.402540450242 | exstk = -152.382773127429 | ecoaxstk = 0 | edh = 28.2578778790081 | epot = -1226.11749381882 | etot = -956.167335071207
+291800  ekin = 123.906921659986 |  erot = 141.715303148887 | edyn = 265.622224808872 | ebond = 42.1215839173049 | eexcv = 0 | estk = -816.362570309504 | ehbond = -351.190273397778 | exstk = -147.958198977502 | ecoaxstk = 0 | edh = 27.8952988407401 | epot = -1245.49415992674 | etot = -979.871935117867
+291900  ekin = 128.007581153589 |  erot = 126.423706110631 | edyn = 254.43128726422 | ebond = 41.5783392153125 | eexcv = 0 | estk = -815.044423966974 | ehbond = -356.420746823321 | exstk = -143.946142338248 | ecoaxstk = 0 | edh = 27.944877377407 | epot = -1245.88809653582 | etot = -991.456809271604
+292000  ekin = 115.560353124662 |  erot = 154.484715401858 | edyn = 270.04506852652 | ebond = 49.7273710365891 | eexcv = 0 | estk = -817.088693719129 | ehbond = -362.898884028919 | exstk = -147.507470523969 | ecoaxstk = 0 | edh = 28.2339908421224 | epot = -1249.53368639331 | etot = -979.488617866787
+292100  ekin = 127.9116572832 |  erot = 128.979894567514 | edyn = 256.891551850715 | ebond = 44.2725701116465 | eexcv = 0 | estk = -815.731103140696 | ehbond = -357.074272015222 | exstk = -146.044168373243 | ecoaxstk = 0 | edh = 28.064992899762 | epot = -1246.51198051775 | etot = -989.620428667037
+292200  ekin = 130.941527929994 |  erot = 128.679399879582 | edyn = 259.620927809575 | ebond = 42.8289533550842 | eexcv = 0 | estk = -818.79913439904 | ehbond = -347.629500088191 | exstk = -150.196937636802 | ecoaxstk = 0 | edh = 28.1393421794408 | epot = -1245.65727658951 | etot = -986.036348779932
+292300  ekin = 129.673202835903 |  erot = 121.716026901772 | edyn = 251.389229737675 | ebond = 37.0856093644037 | eexcv = 0 | estk = -833.431549624937 | ehbond = -337.77172146204 | exstk = -154.925134918122 | ecoaxstk = 0 | edh = 28.291106833522 | epot = -1260.75168980717 | etot = -1009.3624600695
+292400  ekin = 131.963225838024 |  erot = 138.177194979467 | edyn = 270.140420817491 | ebond = 36.9753059166175 | eexcv = 0 | estk = -812.839591835927 | ehbond = -345.040596074641 | exstk = -143.776980984311 | ecoaxstk = 0 | edh = 28.6019828750046 | epot = -1236.07988010326 | etot = -965.939459285765
+292500  ekin = 128.276959972185 |  erot = 125.894555778206 | edyn = 254.171515750391 | ebond = 45.0839565577306 | eexcv = 0 | estk = -800.076957054349 | ehbond = -325.045101613184 | exstk = -150.697211306003 | ecoaxstk = 0 | edh = 28.9806627186906 | epot = -1201.75465069711 | etot = -947.583134946723
+292600  ekin = 137.842518112775 |  erot = 135.614494757641 | edyn = 273.457012870416 | ebond = 37.192756716416 | eexcv = 0 | estk = -794.203060126074 | ehbond = -332.105474341074 | exstk = -146.828501709505 | ecoaxstk = 0 | edh = 28.8928682068423 | epot = -1207.0514112534 | etot = -933.59439838298
+292700  ekin = 159.843226276195 |  erot = 134.381882564852 | edyn = 294.225108841047 | ebond = 39.0909591285266 | eexcv = 0 | estk = -806.872217772129 | ehbond = -335.441174041349 | exstk = -146.348851386306 | ecoaxstk = 0 | edh = 29.6194377909977 | epot = -1219.95184628026 | etot = -925.726737439212
+292800  ekin = 139.662778798191 |  erot = 129.151189046908 | edyn = 268.813967845099 | ebond = 36.1966998618198 | eexcv = 0 | estk = -815.760809681242 | ehbond = -339.285060595908 | exstk = -137.896468124839 | ecoaxstk = 0 | edh = 29.3013287233805 | epot = -1227.44430981679 | etot = -958.63034197169
+292900  ekin = 155.005631321737 |  erot = 125.732282428178 | edyn = 280.737913749914 | ebond = 45.7498003756912 | eexcv = 0 | estk = -821.71156322266 | ehbond = -347.864181746223 | exstk = -142.294950129949 | ecoaxstk = 0 | edh = 28.8709961091491 | epot = -1237.24989861399 | etot = -956.511984864077
+293000  ekin = 126.826257917797 |  erot = 132.585451854178 | edyn = 259.411709771975 | ebond = 42.5050024762671 | eexcv = 0 | estk = -822.88031031634 | ehbond = -315.279098451602 | exstk = -138.960710068137 | ecoaxstk = 0 | edh = 29.6724221859934 | epot = -1204.94269417382 | etot = -945.530984401844
+293100  ekin = 134.100378389297 |  erot = 128.269584521326 | edyn = 262.369962910623 | ebond = 36.0100127257379 | eexcv = 0 | estk = -820.672467614977 | ehbond = -331.654194449406 | exstk = -144.177757592483 | ecoaxstk = 0 | edh = 29.5983406337767 | epot = -1230.89606629735 | etot = -968.526103386727
+293200  ekin = 127.917729750986 |  erot = 149.045220170055 | edyn = 276.962949921041 | ebond = 34.7567307292214 | eexcv = 0 | estk = -820.01145437284 | ehbond = -340.546807896108 | exstk = -148.356267744544 | ecoaxstk = 0 | edh = 29.2641250935132 | epot = -1244.89367419076 | etot = -967.930724269717
+293300  ekin = 145.306326326259 |  erot = 128.908659173756 | edyn = 274.214985500015 | ebond = 48.0434924592212 | eexcv = 0 | estk = -832.456484860711 | ehbond = -344.735016693309 | exstk = -143.395268267522 | ecoaxstk = 0 | edh = 28.8035513208467 | epot = -1243.73972604147 | etot = -969.524740541459
+293400  ekin = 125.757486665536 |  erot = 143.695002038098 | edyn = 269.452488703634 | ebond = 40.223715523245 | eexcv = 0 | estk = -809.651175397571 | ehbond = -334.923391703702 | exstk = -164.942084176295 | ecoaxstk = 0 | edh = 28.7250594675547 | epot = -1240.56787628677 | etot = -971.115387583134
+293500  ekin = 130.918026144111 |  erot = 141.0274368466 | edyn = 271.945462990711 | ebond = 33.8578354092176 | eexcv = 0 | estk = -800.786290399883 | ehbond = -335.379579563556 | exstk = -147.777722889859 | ecoaxstk = 0 | edh = 29.2752601207277 | epot = -1220.81049732335 | etot = -948.865034332642
+293600  ekin = 130.880520440475 |  erot = 141.981478512603 | edyn = 272.861998953078 | ebond = 35.6986899751435 | eexcv = 0 | estk = -825.252627920274 | ehbond = -313.026782920757 | exstk = -149.475367861867 | ecoaxstk = 0 | edh = 29.0548650978294 | epot = -1223.00122362992 | etot = -950.139224676846
+293700  ekin = 144.979822408727 |  erot = 131.213197910115 | edyn = 276.193020318842 | ebond = 39.2872963160212 | eexcv = 0 | estk = -809.244571466951 | ehbond = -329.632447947324 | exstk = -141.163222858433 | ecoaxstk = 0 | edh = 28.8150882595099 | epot = -1211.93785769718 | etot = -935.744837378334
+293800  ekin = 118.826474029131 |  erot = 140.103670471417 | edyn = 258.930144500548 | ebond = 41.3280515723589 | eexcv = 0 | estk = -830.796094269981 | ehbond = -312.330336996109 | exstk = -136.168233333821 | ecoaxstk = 0 | edh = 29.0563174037252 | epot = -1208.91029562383 | etot = -949.98015112328
+293900  ekin = 125.827229918472 |  erot = 126.434501467215 | edyn = 252.261731385687 | ebond = 39.3772431836762 | eexcv = 0 | estk = -796.983107822371 | ehbond = -335.469410452574 | exstk = -147.79477993127 | ecoaxstk = 0 | edh = 28.9412593197502 | epot = -1211.92879570279 | etot = -959.667064317102
+294000  ekin = 133.203183346473 |  erot = 129.306402722881 | edyn = 262.509586069354 | ebond = 40.6714161224535 | eexcv = 0 | estk = -818.195459020487 | ehbond = -337.047758910602 | exstk = -150.221964382631 | ecoaxstk = 0 | edh = 28.8536565126296 | epot = -1235.94010967864 | etot = -973.430523609283
+294100  ekin = 116.537144697675 |  erot = 119.743766302582 | edyn = 236.280911000257 | ebond = 31.7322228911512 | eexcv = 0 | estk = -818.322186872952 | ehbond = -323.865652135501 | exstk = -141.144541553197 | ecoaxstk = 0 | edh = 29.4397252252888 | epot = -1222.16043244521 | etot = -985.879521444954
+294200  ekin = 120.935302773678 |  erot = 120.989199149904 | edyn = 241.924501923582 | ebond = 44.9939741861678 | eexcv = 0 | estk = -825.955340165115 | ehbond = -330.844574477806 | exstk = -145.39496721226 | ecoaxstk = 0 | edh = 29.4162576325421 | epot = -1227.78465003647 | etot = -985.86014811289
+294300  ekin = 135.403874586651 |  erot = 125.882670488019 | edyn = 261.28654507467 | ebond = 38.1782333179015 | eexcv = 0 | estk = -829.733302756692 | ehbond = -327.35250292488 | exstk = -147.562106738149 | ecoaxstk = 0 | edh = 30.0581391539509 | epot = -1236.41153994787 | etot = -975.124994873197
+294400  ekin = 130.938117809213 |  erot = 132.5913138304 | edyn = 263.529431639613 | ebond = 45.4067074801905 | eexcv = 0 | estk = -825.770337016583 | ehbond = -337.888470645937 | exstk = -152.265808737124 | ecoaxstk = 0 | edh = 30.35449447497 | epot = -1240.16341444448 | etot = -976.633982804871
+294500  ekin = 123.843008291889 |  erot = 125.997178214079 | edyn = 249.840186505968 | ebond = 46.177911686708 | eexcv = 0 | estk = -825.105234568146 | ehbond = -330.872881565705 | exstk = -145.746729044184 | ecoaxstk = 0 | edh = 29.7829490131453 | epot = -1225.76398447818 | etot = -975.923797972214
+294600  ekin = 130.400190005481 |  erot = 125.744307445378 | edyn = 256.144497450859 | ebond = 43.1681454809848 | eexcv = 0 | estk = -818.421308429649 | ehbond = -344.355638986553 | exstk = -146.203909759503 | ecoaxstk = 0 | edh = 29.4709376873393 | epot = -1236.34177400738 | etot = -980.197276556521
+294700  ekin = 131.550332887606 |  erot = 136.477218125064 | edyn = 268.02755101267 | ebond = 30.220612091543 | eexcv = 0 | estk = -822.783273728399 | ehbond = -329.816509504677 | exstk = -139.541125608941 | ecoaxstk = 0 | edh = 29.0100405552752 | epot = -1232.9102561952 | etot = -964.882705182529
+294800  ekin = 134.286067597005 |  erot = 148.381371226477 | edyn = 282.667438823482 | ebond = 40.7740886870993 | eexcv = 0 | estk = -819.416965815896 | ehbond = -344.608917636459 | exstk = -137.476127898125 | ecoaxstk = 0 | edh = 28.7205948301634 | epot = -1232.00732783322 | etot = -949.339889009735
+294900  ekin = 140.949034528213 |  erot = 130.483906312461 | edyn = 271.432940840674 | ebond = 45.5585784207341 | eexcv = 0 | estk = -801.34423064861 | ehbond = -340.350954596481 | exstk = -157.363681039942 | ecoaxstk = 0 | edh = 28.5969191572313 | epot = -1224.90336870707 | etot = -953.470427866393
+295000  ekin = 129.980848464933 |  erot = 130.196332422847 | edyn = 260.17718088778 | ebond = 41.8832491729436 | eexcv = 0 | estk = -814.754595277286 | ehbond = -334.596004924262 | exstk = -146.153974007218 | ecoaxstk = 0 | edh = 28.7119715651646 | epot = -1224.90935347066 | etot = -964.732172582878
+295100  ekin = 129.646091363666 |  erot = 116.769477715247 | edyn = 246.415569078912 | ebond = 37.9433947436339 | eexcv = 0 | estk = -811.929050220825 | ehbond = -347.114885963986 | exstk = -145.171348181141 | ecoaxstk = 0 | edh = 28.7967877401048 | epot = -1237.47510188221 | etot = -991.059532803301
+295200  ekin = 128.326540380823 |  erot = 136.065891387997 | edyn = 264.39243176882 | ebond = 45.6782553099469 | eexcv = 0 | estk = -814.469130703825 | ehbond = -338.058449398174 | exstk = -143.659889419524 | ecoaxstk = 0 | edh = 29.3718543867712 | epot = -1221.13735982481 | etot = -956.744928055985
+295300  ekin = 127.864196551934 |  erot = 124.076937165457 | edyn = 251.941133717391 | ebond = 36.9001117416002 | eexcv = 0 | estk = -815.344404469422 | ehbond = -354.188855469985 | exstk = -144.063649323711 | ecoaxstk = 0 | edh = 29.2923471513439 | epot = -1247.40445037017 | etot = -995.463316652783
+295400  ekin = 127.149458917222 |  erot = 114.995220529064 | edyn = 242.144679446285 | ebond = 44.892241360224 | eexcv = 0 | estk = -812.586426696154 | ehbond = -344.4459430797 | exstk = -144.91398201653 | ecoaxstk = 0 | edh = 29.1646790550961 | epot = -1227.88943137706 | etot = -985.744751930779
+295500  ekin = 130.812967531875 |  erot = 142.216825984214 | edyn = 273.029793516088 | ebond = 43.7951458990087 | eexcv = 0 | estk = -814.531391475361 | ehbond = -333.794365716587 | exstk = -147.016223438133 | ecoaxstk = 0 | edh = 29.3839795605114 | epot = -1222.16285517056 | etot = -949.133061654472
+295600  ekin = 119.583617074063 |  erot = 132.53572175469 | edyn = 252.119338828753 | ebond = 46.2206141648804 | eexcv = 0 | estk = -813.548636416738 | ehbond = -329.676004318579 | exstk = -140.611456824957 | ecoaxstk = 0 | edh = 30.0713891897271 | epot = -1207.54409420567 | etot = -955.424755376913
+295700  ekin = 128.550912452064 |  erot = 128.484879068362 | edyn = 257.035791520426 | ebond = 43.1919948175972 | eexcv = 0 | estk = -825.516508171311 | ehbond = -335.567760235699 | exstk = -149.697632647636 | ecoaxstk = 0 | edh = 29.5017393721209 | epot = -1238.08816686493 | etot = -981.052375344502
+295800  ekin = 127.331854972798 |  erot = 131.621808179268 | edyn = 258.953663152066 | ebond = 40.8284018270594 | eexcv = 0 | estk = -834.46750074427 | ehbond = -314.993554144358 | exstk = -135.455818240664 | ecoaxstk = 0 | edh = 29.3120755468757 | epot = -1214.77639575536 | etot = -955.822732603291
+295900  ekin = 130.431966445551 |  erot = 124.115593010636 | edyn = 254.547559456187 | ebond = 40.08824639054 | eexcv = 0 | estk = -818.022014750607 | ehbond = -341.304755005551 | exstk = -150.979413487477 | ecoaxstk = 0 | edh = 28.833627247893 | epot = -1241.3843096052 | etot = -986.836750149016
+296000  ekin = 121.227264201349 |  erot = 146.418775868853 | edyn = 267.646040070202 | ebond = 39.591396550378 | eexcv = 0 | estk = -826.051155855873 | ehbond = -329.984891655737 | exstk = -146.77741342825 | ecoaxstk = 0 | edh = 28.7393203159793 | epot = -1234.4827440735 | etot = -966.8367040033
+296100  ekin = 137.808956818543 |  erot = 136.905963610024 | edyn = 274.714920428567 | ebond = 35.2141369787887 | eexcv = 0 | estk = -810.73113667857 | ehbond = -330.86063554894 | exstk = -146.992340072845 | ecoaxstk = 0 | edh = 28.696929701276 | epot = -1224.67304562029 | etot = -949.958125191723
+296200  ekin = 144.509157361126 |  erot = 136.655245681526 | edyn = 281.164403042652 | ebond = 41.0864152335309 | eexcv = 0 | estk = -826.802449853612 | ehbond = -325.246957367089 | exstk = -147.54599142476 | ecoaxstk = 0 | edh = 28.7162429195393 | epot = -1229.79274049239 | etot = -948.628337449737
+296300  ekin = 137.700786655143 |  erot = 137.502516289019 | edyn = 275.203302944162 | ebond = 43.9107099532963 | eexcv = 0 | estk = -815.997230622217 | ehbond = -342.078618391985 | exstk = -142.45748607324 | ecoaxstk = 0 | edh = 28.3515877654976 | epot = -1228.27103736865 | etot = -953.067734424487
+296400  ekin = 124.411798734485 |  erot = 129.379185762563 | edyn = 253.790984497048 | ebond = 48.1596111090845 | eexcv = 0 | estk = -820.000366157015 | ehbond = -331.874500793366 | exstk = -152.557203276325 | ecoaxstk = 0 | edh = 28.4362384369486 | epot = -1227.83622068067 | etot = -974.045236183625
+296500  ekin = 142.09965410374 |  erot = 127.198893690665 | edyn = 269.298547794405 | ebond = 40.1502142378821 | eexcv = 0 | estk = -831.715717839938 | ehbond = -339.412253637554 | exstk = -141.396991323279 | ecoaxstk = 0 | edh = 28.9349930057064 | epot = -1243.43975555718 | etot = -974.141207762778
+296600  ekin = 136.21912156506 |  erot = 131.292610834145 | edyn = 267.511732399206 | ebond = 44.6651727826647 | eexcv = 0 | estk = -834.248409287225 | ehbond = -326.963521881546 | exstk = -140.943158625129 | ecoaxstk = 0 | edh = 28.776112302059 | epot = -1228.71380470918 | etot = -961.202072309971
+296700  ekin = 133.653022174884 |  erot = 141.072674287616 | edyn = 274.7256964625 | ebond = 38.5278614019157 | eexcv = 0 | estk = -821.466882608259 | ehbond = -328.364292872896 | exstk = -146.236177865033 | ecoaxstk = 0 | edh = 29.2022064301409 | epot = -1228.33728551413 | etot = -953.611589051631
+296800  ekin = 140.916868134156 |  erot = 129.785269199294 | edyn = 270.702137333451 | ebond = 44.5253082433108 | eexcv = 0 | estk = -828.271052774837 | ehbond = -335.522233478385 | exstk = -142.910515425215 | ecoaxstk = 0 | edh = 28.860715455828 | epot = -1233.3177779793 | etot = -962.615640645847
+296900  ekin = 136.169908931238 |  erot = 144.257580912482 | edyn = 280.42748984372 | ebond = 42.7387922685692 | eexcv = 0 | estk = -830.369268615178 | ehbond = -330.374212898539 | exstk = -144.230128878646 | ecoaxstk = 0 | edh = 29.050361246591 | epot = -1233.1844568772 | etot = -952.756967033483
+297000  ekin = 150.561643062047 |  erot = 116.302868275081 | edyn = 266.864511337128 | ebond = 48.7363271841097 | eexcv = 0 | estk = -828.895136175723 | ehbond = -350.794777316467 | exstk = -150.365521877832 | ecoaxstk = 0 | edh = 29.5237181975716 | epot = -1251.79538998834 | etot = -984.930878651213
+297100  ekin = 137.379528570037 |  erot = 140.805303307098 | edyn = 278.184831877135 | ebond = 33.5558421760084 | eexcv = 0 | estk = -813.508650178066 | ehbond = -356.743523795538 | exstk = -144.28451665642 | ecoaxstk = 0 | edh = 29.3762754741275 | epot = -1251.60457297989 | etot = -973.419741102752
+297200  ekin = 132.959047273464 |  erot = 129.791988688882 | edyn = 262.751035962346 | ebond = 40.0364575440546 | eexcv = 0 | estk = -814.970885842368 | ehbond = -339.822164633631 | exstk = -148.602680850527 | ecoaxstk = 0 | edh = 29.4464205248555 | epot = -1233.91285325762 | etot = -971.161817295271
+297300  ekin = 139.073577783222 |  erot = 131.109326898085 | edyn = 270.182904681306 | ebond = 38.2542660187981 | eexcv = 0 | estk = -834.911931489354 | ehbond = -336.230573075239 | exstk = -156.26583494747 | ecoaxstk = 0 | edh = 29.5470554545006 | epot = -1259.60701803876 | etot = -989.424113357459
+297400  ekin = 147.78705413116 |  erot = 122.998267462876 | edyn = 270.785321594037 | ebond = 39.7659107126275 | eexcv = 0 | estk = -817.025730819357 | ehbond = -338.436184951571 | exstk = -159.124430402268 | ecoaxstk = 0 | edh = 28.6894151942507 | epot = -1246.13102026632 | etot = -975.345698672281
+297500  ekin = 126.643818034314 |  erot = 125.555611343695 | edyn = 252.199429378009 | ebond = 47.6869401883451 | eexcv = 0 | estk = -817.555844298052 | ehbond = -333.686047279288 | exstk = -146.100681919822 | ecoaxstk = 0 | edh = 28.8592892099927 | epot = -1220.79634409882 | etot = -968.596914720815
+297600  ekin = 136.137947072383 |  erot = 127.548330833696 | edyn = 263.686277906079 | ebond = 41.4197085412591 | eexcv = 0 | estk = -817.025367543894 | ehbond = -332.115572969647 | exstk = -147.643916897467 | ecoaxstk = 0 | edh = 28.690240106851 | epot = -1226.6749087629 | etot = -962.98863085682
+297700  ekin = 146.091857433296 |  erot = 135.019526096705 | edyn = 281.111383530001 | ebond = 43.6861878918967 | eexcv = 0 | estk = -798.78640783917 | ehbond = -326.018386625304 | exstk = -148.323731456605 | ecoaxstk = 0 | edh = 28.0477201389226 | epot = -1201.39461789026 | etot = -920.283234360258
+297800  ekin = 152.050940177272 |  erot = 149.638263342041 | edyn = 301.689203519313 | ebond = 44.2255400111448 | eexcv = 0 | estk = -807.580693663762 | ehbond = -333.221202635097 | exstk = -150.04477136592 | ecoaxstk = 0 | edh = 28.1449663333505 | epot = -1218.47616132028 | etot = -916.786957800971
+297900  ekin = 143.234468689078 |  erot = 125.790708254032 | edyn = 269.02517694311 | ebond = 40.4342218188071 | eexcv = 0 | estk = -788.218999920387 | ehbond = -361.091574767878 | exstk = -143.794480851088 | ecoaxstk = 0 | edh = 27.8200721458744 | epot = -1224.85076157467 | etot = -955.825584631562
+298000  ekin = 140.231099914825 |  erot = 135.571505465715 | edyn = 275.80260538054 | ebond = 42.2729521136093 | eexcv = 0 | estk = -798.679750815779 | ehbond = -349.913004506498 | exstk = -149.886595492966 | ecoaxstk = 0 | edh = 27.871388024902 | epot = -1228.33501067673 | etot = -952.532405296191
+298100  ekin = 132.804662877139 |  erot = 133.97567160769 | edyn = 266.780334484828 | ebond = 40.1866425563335 | eexcv = 0 | estk = -812.788699213328 | ehbond = -351.481870073931 | exstk = -142.26451772312 | ecoaxstk = 0 | edh = 28.4339903585231 | epot = -1237.91445409552 | etot = -971.134119610694
+298200  ekin = 132.145374551271 |  erot = 126.923712279783 | edyn = 259.069086831054 | ebond = 43.6599200359381 | eexcv = 0 | estk = -828.758393789878 | ehbond = -327.797738146633 | exstk = -148.488534151333 | ecoaxstk = 0 | edh = 28.9313286654472 | epot = -1232.45341738646 | etot = -973.384330555406
+298300  ekin = 126.103751001444 |  erot = 118.731948301767 | edyn = 244.835699303211 | ebond = 45.8049275743738 | eexcv = 0 | estk = -807.973718505228 | ehbond = -340.478315158887 | exstk = -145.893229577342 | ecoaxstk = 0 | edh = 28.4827881991461 | epot = -1220.05754746794 | etot = -975.221848164726
+298400  ekin = 125.255212563769 |  erot = 131.356571005481 | edyn = 256.61178356925 | ebond = 38.6301160496435 | eexcv = 0 | estk = -813.186049449314 | ehbond = -349.349582597162 | exstk = -149.523714762327 | ecoaxstk = 0 | edh = 29.0241785322837 | epot = -1244.40505222688 | etot = -987.793268657626
+298500  ekin = 122.648480961311 |  erot = 140.566166363965 | edyn = 263.214647325275 | ebond = 32.2900426279449 | eexcv = 0 | estk = -817.746409054618 | ehbond = -344.229726239023 | exstk = -149.435449127883 | ecoaxstk = 0 | edh = 29.4667180418601 | epot = -1249.65482375172 | etot = -986.440176426443
+298600  ekin = 129.146987044845 |  erot = 132.081269473637 | edyn = 261.228256518481 | ebond = 41.660166884501 | eexcv = 0 | estk = -819.158473102446 | ehbond = -338.019115321608 | exstk = -150.261057936273 | ecoaxstk = 0 | edh = 29.3489924792358 | epot = -1236.42948699659 | etot = -975.20123047811
+298700  ekin = 130.826879705482 |  erot = 140.790201656375 | edyn = 271.617081361857 | ebond = 37.965750680324 | eexcv = 0 | estk = -822.235612004388 | ehbond = -331.90525925523 | exstk = -143.378082042544 | ecoaxstk = 0 | edh = 29.1197620772513 | epot = -1230.43344054459 | etot = -958.81635918273
+298800  ekin = 132.815967635264 |  erot = 140.211470760562 | edyn = 273.027438395826 | ebond = 43.3061580502934 | eexcv = 0 | estk = -820.594280319142 | ehbond = -329.705550414395 | exstk = -145.11986250137 | ecoaxstk = 0 | edh = 28.5866852117564 | epot = -1223.52684997286 | etot = -950.499411577031
+298900  ekin = 135.530161730084 |  erot = 144.006884278459 | edyn = 279.537046008543 | ebond = 34.7394973137018 | eexcv = 0 | estk = -815.081525313482 | ehbond = -319.061916516382 | exstk = -136.871354662217 | ecoaxstk = 0 | edh = 28.9988895579063 | epot = -1207.27640962047 | etot = -927.739363611929
+299000  ekin = 129.129867738517 |  erot = 138.556346324875 | edyn = 267.686214063392 | ebond = 35.4646391109521 | eexcv = 0 | estk = -805.361245418636 | ehbond = -335.191978338078 | exstk = -148.254900618529 | ecoaxstk = 0 | edh = 28.8516638612163 | epot = -1224.49182140307 | etot = -956.805607339682
+299100  ekin = 122.687927255448 |  erot = 138.325400023843 | edyn = 261.013327279292 | ebond = 42.9833988729988 | eexcv = 0 | estk = -818.086200246957 | ehbond = -326.8476199554 | exstk = -154.982203605943 | ecoaxstk = 0 | edh = 28.7849095244981 | epot = -1228.1477154108 | etot = -967.134388131512
+299200  ekin = 132.197628694636 |  erot = 134.856988694956 | edyn = 267.054617389591 | ebond = 42.9745029280557 | eexcv = 0 | estk = -839.48923422869 | ehbond = -349.719203062256 | exstk = -140.289711552489 | ecoaxstk = 0 | edh = 28.7629753964455 | epot = -1257.76067051893 | etot = -990.706053129343
+299300  ekin = 136.23496187093 |  erot = 130.102744653825 | edyn = 266.337706524754 | ebond = 45.099852785721 | eexcv = 0 | estk = -839.082941381515 | ehbond = -322.15890680184 | exstk = -141.058491157054 | ecoaxstk = 0 | edh = 29.5686345633545 | epot = -1227.63185199133 | etot = -961.29414546658
+299400  ekin = 138.30734487961 |  erot = 128.923892518728 | edyn = 267.231237398339 | ebond = 47.7867278457263 | eexcv = 0 | estk = -815.870755682534 | ehbond = -339.367562667786 | exstk = -144.534811371821 | ecoaxstk = 0 | edh = 29.1490751487295 | epot = -1222.83732672768 | etot = -955.606089329346
+299500  ekin = 143.86239132011 |  erot = 146.941276399757 | edyn = 290.803667719866 | ebond = 48.088327283797 | eexcv = 0 | estk = -818.784004371653 | ehbond = -327.699425956659 | exstk = -148.026747243583 | ecoaxstk = 0 | edh = 28.8001291069358 | epot = -1217.62172118116 | etot = -926.818053461297
+299600  ekin = 141.796067383358 |  erot = 133.046970987356 | edyn = 274.843038370714 | ebond = 48.6458149577372 | eexcv = 0 | estk = -828.2498743075 | ehbond = -330.189520174074 | exstk = -147.308084590481 | ecoaxstk = 0 | edh = 28.8045320284112 | epot = -1228.29713208591 | etot = -953.454093715191
+299700  ekin = 144.354272423666 |  erot = 147.243398643203 | edyn = 291.59767106687 | ebond = 37.3329490037945 | eexcv = 0 | estk = -834.410831716387 | ehbond = -335.568264796472 | exstk = -136.316210114766 | ecoaxstk = 0 | edh = 28.7235287635351 | epot = -1240.2388288603 | etot = -948.641157793426
+299800  ekin = 145.693558027237 |  erot = 139.255185750124 | edyn = 284.948743777361 | ebond = 36.2449173225573 | eexcv = 0 | estk = -804.34876391522 | ehbond = -325.400583082513 | exstk = -148.050599124407 | ecoaxstk = 0 | edh = 28.5118250817073 | epot = -1213.04320371787 | etot = -928.094459940513
+299900  ekin = 129.259236809854 |  erot = 125.001149087141 | edyn = 254.260385896995 | ebond = 38.336318397458 | eexcv = 0 | estk = -796.568379516474 | ehbond = -339.210392284292 | exstk = -155.633182988709 | ecoaxstk = 0 | edh = 28.0248049764533 | epot = -1225.05083141556 | etot = -970.790445518569
+300000  ekin = 128.189860400417 |  erot = 137.342129126599 | edyn = 265.531989527016 | ebond = 44.2167042820211 | eexcv = 0 | estk = -805.406890726662 | ehbond = -346.961842886527 | exstk = -136.349353501717 | ecoaxstk = 0 | edh = 28.5599439787347 | epot = -1215.94143885415 | etot = -950.409449327135
+300100  ekin = 132.996302581279 |  erot = 133.131674297747 | edyn = 266.127976879026 | ebond = 48.4453918920148 | eexcv = 0 | estk = -816.426995791148 | ehbond = -313.08257667746 | exstk = -148.898477257696 | ecoaxstk = 0 | edh = 28.3630957921397 | epot = -1201.59956204215 | etot = -935.471585163123
+300200  ekin = 136.421358582179 |  erot = 138.423134891132 | edyn = 274.844493473311 | ebond = 45.7797243008061 | eexcv = 0 | estk = -809.453560871772 | ehbond = -333.420413889396 | exstk = -146.362302767841 | ecoaxstk = 0 | edh = 28.691909304128 | epot = -1214.76464392408 | etot = -939.920150450764
+300300  ekin = 127.443209460549 |  erot = 139.214488502066 | edyn = 266.657697962615 | ebond = 42.7776607699389 | eexcv = 0 | estk = -824.833044923499 | ehbond = -333.257432022418 | exstk = -140.515207782628 | ecoaxstk = 0 | edh = 29.0693533004434 | epot = -1226.75867065816 | etot = -960.100972695547
+300400  ekin = 131.807659344473 |  erot = 127.584268762548 | edyn = 259.391928107021 | ebond = 33.6122209482756 | eexcv = 0 | estk = -828.906839532051 | ehbond = -334.311451629986 | exstk = -137.004703564613 | ecoaxstk = 0 | edh = 29.8124729769666 | epot = -1236.79830080141 | etot = -977.406372694387
+300500  ekin = 125.378806677973 |  erot = 128.008733127122 | edyn = 253.387539805095 | ebond = 39.9338453999384 | eexcv = 0 | estk = -811.778105929036 | ehbond = -337.948641748757 | exstk = -145.918739322274 | ecoaxstk = 0 | edh = 29.4154494157407 | epot = -1226.29619218439 | etot = -972.908652379293
+300600  ekin = 128.678290669804 |  erot = 154.136123580127 | edyn = 282.81441424993 | ebond = 38.2017771388809 | eexcv = 0 | estk = -833.235109574878 | ehbond = -331.413621693385 | exstk = -146.494542127295 | ecoaxstk = 0 | edh = 29.4474414147291 | epot = -1243.49405484195 | etot = -960.679640592018
+300700  ekin = 139.427249549757 |  erot = 129.196078291967 | edyn = 268.623327841724 | ebond = 43.4460916623993 | eexcv = 0 | estk = -819.612942479809 | ehbond = -336.665771134925 | exstk = -151.065507147861 | ecoaxstk = 0 | edh = 29.026784333961 | epot = -1234.87134476623 | etot = -966.248016924511
+300800  ekin = 120.186394676604 |  erot = 118.179324322089 | edyn = 238.365718998693 | ebond = 41.1536372896775 | eexcv = 0 | estk = -823.524333356547 | ehbond = -338.513658419052 | exstk = -138.911003393718 | ecoaxstk = 0 | edh = 29.3768064914587 | epot = -1230.41855138818 | etot = -992.052832389488
+300900  ekin = 147.311265629182 |  erot = 138.097203880303 | edyn = 285.408469509485 | ebond = 40.6387556276481 | eexcv = 0 | estk = -828.825300092039 | ehbond = -349.674350252893 | exstk = -139.074261228 | ecoaxstk = 0 | edh = 28.7793871201223 | epot = -1248.15576882516 | etot = -962.747299315676
+301000  ekin = 139.301720761025 |  erot = 123.630751104872 | edyn = 262.932471865897 | ebond = 40.8979727661556 | eexcv = 0 | estk = -818.644509716784 | ehbond = -337.788542567255 | exstk = -144.672667625828 | ecoaxstk = 0 | edh = 29.1704069788495 | epot = -1231.03734016486 | etot = -968.104868298964
+301100  ekin = 115.320681717954 |  erot = 145.032867216439 | edyn = 260.353548934393 | ebond = 48.159533495191 | eexcv = 0 | estk = -822.570260998038 | ehbond = -337.448218398329 | exstk = -144.100206156274 | ecoaxstk = 0 | edh = 29.4279228154892 | epot = -1226.53122924196 | etot = -966.177680307568
+301200  ekin = 136.87373925815 |  erot = 110.463876581353 | edyn = 247.337615839503 | ebond = 36.5118277341153 | eexcv = 0 | estk = -827.997855925276 | ehbond = -328.746059808683 | exstk = -143.043580053486 | ecoaxstk = 0 | edh = 29.3522456789075 | epot = -1233.92342237442 | etot = -986.58580653492
+301300  ekin = 134.334403199966 |  erot = 127.21109076681 | edyn = 261.545493966776 | ebond = 41.4412419737643 | eexcv = 0 | estk = -825.484135106552 | ehbond = -338.639742991115 | exstk = -147.631903404229 | ecoaxstk = 0 | edh = 29.1626584838555 | epot = -1241.15188104428 | etot = -979.6063870775
+301400  ekin = 133.553742402622 |  erot = 112.600864623052 | edyn = 246.154607025674 | ebond = 43.1674113464019 | eexcv = 0 | estk = -811.144619102307 | ehbond = -351.01369404317 | exstk = -143.546917496806 | ecoaxstk = 0 | edh = 28.7362560435031 | epot = -1233.80156325238 | etot = -987.646956226704
+301500  ekin = 130.838754970354 |  erot = 141.034238620386 | edyn = 271.87299359074 | ebond = 40.4209905008677 | eexcv = 0 | estk = -840.199728482028 | ehbond = -334.7807674812 | exstk = -134.896681385216 | ecoaxstk = 0 | edh = 29.0017249352661 | epot = -1240.45446191231 | etot = -968.58146832157
+301600  ekin = 140.92198938779 |  erot = 131.051442991553 | edyn = 271.973432379342 | ebond = 40.6966550937399 | eexcv = 0 | estk = -833.076891361417 | ehbond = -327.011019761637 | exstk = -131.65217926367 | ecoaxstk = 0 | edh = 29.1181380849362 | epot = -1221.92529720805 | etot = -949.951864828705
+301700  ekin = 139.103085859869 |  erot = 127.733525729565 | edyn = 266.836611589435 | ebond = 42.0145000220541 | eexcv = 0 | estk = -796.70473612913 | ehbond = -345.805676981816 | exstk = -147.425636021916 | ecoaxstk = 0 | edh = 28.8666407503731 | epot = -1219.05490836043 | etot = -952.218296771
+301800  ekin = 134.130862713115 |  erot = 140.812859183047 | edyn = 274.943721896162 | ebond = 33.8754636383994 | eexcv = 0 | estk = -818.966922176435 | ehbond = -344.388190401787 | exstk = -135.166314209944 | ecoaxstk = 0 | edh = 29.2898346836198 | epot = -1235.35612846615 | etot = -960.412406569985
+301900  ekin = 156.955503283435 |  erot = 137.810077221756 | edyn = 294.76558050519 | ebond = 39.3574657544313 | eexcv = 0 | estk = -815.110533623314 | ehbond = -337.351546956613 | exstk = -147.549081488362 | ecoaxstk = 0 | edh = 29.101248326714 | epot = -1231.55244798714 | etot = -936.786867481953
+302000  ekin = 151.053999382011 |  erot = 139.926457874443 | edyn = 290.980457256454 | ebond = 50.2857534138011 | eexcv = 0 | estk = -810.07689660228 | ehbond = -355.895171957396 | exstk = -155.510522076094 | ecoaxstk = 0 | edh = 29.1694970334686 | epot = -1242.0273401885 | etot = -951.046882932046
+302100  ekin = 142.397257167772 |  erot = 129.716461832058 | edyn = 272.11371899983 | ebond = 39.8937520853041 | eexcv = 0 | estk = -803.259764096299 | ehbond = -345.095264293868 | exstk = -147.179255685353 | ecoaxstk = 0 | edh = 28.8996000853019 | epot = -1226.74093190491 | etot = -954.627212905084
+302200  ekin = 146.309213547026 |  erot = 139.859558941938 | edyn = 286.168772488964 | ebond = 47.7871063944741 | eexcv = 0 | estk = -813.549861021618 | ehbond = -332.406359124417 | exstk = -150.043527102573 | ecoaxstk = 0 | edh = 28.7000975214724 | epot = -1219.51254333266 | etot = -933.343770843697
+302300  ekin = 139.70065978597 |  erot = 134.620960075472 | edyn = 274.321619861441 | ebond = 38.8183465825185 | eexcv = 0 | estk = -821.271761368055 | ehbond = -335.763392601514 | exstk = -140.14313172219 | ecoaxstk = 0 | edh = 28.7826829818937 | epot = -1229.57725612735 | etot = -955.255636265905
+302400  ekin = 147.574376977408 |  erot = 136.901514620986 | edyn = 284.475891598395 | ebond = 40.6220301852097 | eexcv = 0 | estk = -816.809870300785 | ehbond = -346.472708142708 | exstk = -141.749872313328 | ecoaxstk = 0 | edh = 28.3124377194359 | epot = -1236.09798285218 | etot = -951.622091253781
+302500  ekin = 134.611470748626 |  erot = 134.975114076714 | edyn = 269.58658482534 | ebond = 32.2588844847676 | eexcv = 0 | estk = -805.818531848561 | ehbond = -350.032488241588 | exstk = -148.455092767359 | ecoaxstk = 0 | edh = 28.3824135084124 | epot = -1243.66481486433 | etot = -974.078230038988
+302600  ekin = 137.629669117771 |  erot = 130.291577825849 | edyn = 267.92124694362 | ebond = 33.3089509761598 | eexcv = 0 | estk = -800.398461219364 | ehbond = -356.878975784688 | exstk = -152.362541074338 | ecoaxstk = 0 | edh = 28.8866974286766 | epot = -1247.44432967355 | etot = -979.523082729935
+302700  ekin = 130.995874943216 |  erot = 136.427510592641 | edyn = 267.423385535857 | ebond = 35.0732831119252 | eexcv = 0 | estk = -800.698491879082 | ehbond = -331.067036785712 | exstk = -151.664635670407 | ecoaxstk = 0 | edh = 28.6851921284366 | epot = -1219.67168909484 | etot = -952.248303558982
+302800  ekin = 136.059627170315 |  erot = 131.016277557036 | edyn = 267.075904727351 | ebond = 36.4956728539614 | eexcv = 0 | estk = -805.087132967912 | ehbond = -352.009190010021 | exstk = -152.58174231433 | ecoaxstk = 0 | edh = 28.275516515358 | epot = -1244.90687592294 | etot = -977.830971195594
+302900  ekin = 126.154229716686 |  erot = 136.117916683113 | edyn = 262.272146399799 | ebond = 43.0547681202669 | eexcv = 0 | estk = -817.576727589761 | ehbond = -350.42667087063 | exstk = -146.553480041534 | ecoaxstk = 0 | edh = 28.3730550752145 | epot = -1243.12905530644 | etot = -980.856908906644
+303000  ekin = 141.286126445778 |  erot = 129.637011787857 | edyn = 270.923138233635 | ebond = 38.9843754056217 | eexcv = 0 | estk = -802.477533684531 | ehbond = -342.514335620999 | exstk = -154.304691509013 | ecoaxstk = 0 | edh = 28.2828957929904 | epot = -1232.02928961593 | etot = -961.106151382295
+303100  ekin = 122.870829888182 |  erot = 139.395194913042 | edyn = 262.266024801223 | ebond = 41.8760039433807 | eexcv = 0 | estk = -798.779716132615 | ehbond = -321.839844334024 | exstk = -148.685210393476 | ecoaxstk = 0 | edh = 28.5293637936366 | epot = -1198.8994031231 | etot = -936.633378321874
+303200  ekin = 133.554637024713 |  erot = 145.297420851472 | edyn = 278.852057876185 | ebond = 40.2357934240831 | eexcv = 0 | estk = -807.31824301077 | ehbond = -348.785699324084 | exstk = -142.301306161 | ecoaxstk = 0 | edh = 28.5282108787597 | epot = -1229.64124419301 | etot = -950.789186316825
+303300  ekin = 127.903007950587 |  erot = 153.865715589113 | edyn = 281.7687235397 | ebond = 42.0450023393324 | eexcv = 0 | estk = -817.245048385705 | ehbond = -334.52782447764 | exstk = -151.406384447934 | ecoaxstk = 0 | edh = 28.4071561784992 | epot = -1232.72709879345 | etot = -950.958375253748
+303400  ekin = 128.698413164053 |  erot = 142.412954986384 | edyn = 271.111368150438 | ebond = 39.415879564669 | eexcv = 0 | estk = -810.702147818045 | ehbond = -338.802681280077 | exstk = -158.739914565703 | ecoaxstk = 0 | edh = 28.0282130802999 | epot = -1240.80065101886 | etot = -969.689282868417
+303500  ekin = 142.380458976743 |  erot = 129.987938707287 | edyn = 272.36839768403 | ebond = 42.3166340932642 | eexcv = 0 | estk = -820.004346375495 | ehbond = -351.555936208542 | exstk = -150.720411714412 | ecoaxstk = 0 | edh = 28.356940966979 | epot = -1251.60711923821 | etot = -979.238721554176
+303600  ekin = 117.813062698648 |  erot = 112.973101270282 | edyn = 230.786163968931 | ebond = 35.024922937402 | eexcv = 0 | estk = -823.646342821333 | ehbond = -363.02086863368 | exstk = -139.779105673113 | ecoaxstk = 0 | edh = 28.4830720245077 | epot = -1262.93832216622 | etot = -1032.15215819729
+303700  ekin = 125.969863565027 |  erot = 123.950750430844 | edyn = 249.920613995871 | ebond = 39.1477786067853 | eexcv = 0 | estk = -820.188745161002 | ehbond = -347.065888930184 | exstk = -146.655076153184 | ecoaxstk = 0 | edh = 28.1807034963288 | epot = -1246.58122814126 | etot = -996.660614145385
+303800  ekin = 131.51471499578 |  erot = 126.318415604823 | edyn = 257.833130600604 | ebond = 35.1403065863565 | eexcv = 0 | estk = -815.409182633512 | ehbond = -348.365372181339 | exstk = -149.84302889321 | ecoaxstk = 0 | edh = 28.237843930688 | epot = -1250.23943319102 | etot = -992.406302590414
+303900  ekin = 146.886351651109 |  erot = 140.138508136709 | edyn = 287.024859787818 | ebond = 37.9244292018774 | eexcv = 0 | estk = -826.603731816967 | ehbond = -344.172373327638 | exstk = -139.317422375557 | ecoaxstk = 0 | edh = 28.6174288853419 | epot = -1243.55166943294 | etot = -956.526809645124
+304000  ekin = 134.933834105047 |  erot = 137.898212326069 | edyn = 272.832046431116 | ebond = 31.0319647929259 | eexcv = 0 | estk = -818.731899526023 | ehbond = -339.355177535084 | exstk = -140.039348930482 | ecoaxstk = 0 | edh = 28.6787745619157 | epot = -1238.41568663675 | etot = -965.583640205632
+304100  ekin = 123.924248794016 |  erot = 129.377741081227 | edyn = 253.301989875243 | ebond = 41.186691319711 | eexcv = 0 | estk = -815.720030102436 | ehbond = -339.874126085527 | exstk = -149.893873093734 | ecoaxstk = 0 | edh = 28.3084154254459 | epot = -1235.99292253654 | etot = -982.690932661297
+304200  ekin = 122.338204964106 |  erot = 120.778955619922 | edyn = 243.117160584029 | ebond = 39.0285884809741 | eexcv = 0 | estk = -821.755676665994 | ehbond = -339.358389127862 | exstk = -153.905052581347 | ecoaxstk = 0 | edh = 29.0184786297223 | epot = -1246.97205126451 | etot = -1003.85489068048
+304300  ekin = 147.689475178254 |  erot = 133.130894709572 | edyn = 280.820369887826 | ebond = 36.6270709139367 | eexcv = 0 | estk = -829.057671617422 | ehbond = -342.512704279981 | exstk = -142.916815806721 | ecoaxstk = 0 | edh = 29.2529628446542 | epot = -1248.60715794553 | etot = -967.786788057707
+304400  ekin = 135.786387682689 |  erot = 135.515167805798 | edyn = 271.301555488487 | ebond = 43.0490389850158 | eexcv = 0 | estk = -825.395290643589 | ehbond = -334.438379825625 | exstk = -149.105995104396 | ecoaxstk = 0 | edh = 29.1186890096093 | epot = -1236.77193757898 | etot = -965.470382090498
+304500  ekin = 135.737261309727 |  erot = 127.551544037102 | edyn = 263.28880534683 | ebond = 35.63196226072 | eexcv = 0 | estk = -818.040263694139 | ehbond = -341.075399332459 | exstk = -142.050988963958 | ecoaxstk = 0 | edh = 28.5475281780534 | epot = -1236.98716155178 | etot = -973.698356204953
+304600  ekin = 132.375959668564 |  erot = 124.075434247297 | edyn = 256.45139391586 | ebond = 35.8674687243574 | eexcv = 0 | estk = -818.215361466539 | ehbond = -332.566833557557 | exstk = -148.317713215599 | ecoaxstk = 0 | edh = 28.6675691095658 | epot = -1234.56487040577 | etot = -978.113476489911
+304700  ekin = 123.52963440788 |  erot = 141.19989877751 | edyn = 264.72953318539 | ebond = 47.352485538623 | eexcv = 0 | estk = -827.556237992932 | ehbond = -337.025650401494 | exstk = -144.71110079546 | ecoaxstk = 0 | edh = 29.1635438287411 | epot = -1232.77695982252 | etot = -968.047426637132
+304800  ekin = 131.606611959135 |  erot = 134.394170539197 | edyn = 266.000782498332 | ebond = 44.3734803757912 | eexcv = 0 | estk = -821.990320469924 | ehbond = -349.341474890133 | exstk = -137.682983771205 | ecoaxstk = 0 | edh = 28.8619505734799 | epot = -1235.77934818199 | etot = -969.77856568366
+304900  ekin = 124.697586864517 |  erot = 130.069475221984 | edyn = 254.767062086501 | ebond = 37.2936570612151 | eexcv = 0 | estk = -835.944239340157 | ehbond = -335.268797177768 | exstk = -146.021972975214 | ecoaxstk = 0 | edh = 29.1393179266189 | epot = -1250.8020345053 | etot = -996.034972418804
+305000  ekin = 133.874951982968 |  erot = 129.162416124354 | edyn = 263.037368107322 | ebond = 48.5811207261388 | eexcv = 0 | estk = -809.351886201988 | ehbond = -364.243780641271 | exstk = -155.974401951868 | ecoaxstk = 0 | edh = 28.6796756484802 | epot = -1252.30927242051 | etot = -989.271904313186
+305100  ekin = 132.03095590481 |  erot = 135.086934896156 | edyn = 267.117890800967 | ebond = 31.4003122586329 | eexcv = 0 | estk = -821.95618558763 | ehbond = -340.964802947376 | exstk = -146.144487170053 | ecoaxstk = 0 | edh = 28.6164255835129 | epot = -1249.04873786291 | etot = -981.930847061946
+305200  ekin = 128.195544351097 |  erot = 127.441789177543 | edyn = 255.63733352864 | ebond = 45.8830440035305 | eexcv = 0 | estk = -828.596217245473 | ehbond = -331.021301434354 | exstk = -142.446957968698 | ecoaxstk = 0 | edh = 28.5833223924928 | epot = -1227.5981102525 | etot = -971.960776723862
+305300  ekin = 138.510551991115 |  erot = 125.763939064453 | edyn = 264.274491055568 | ebond = 44.2704533148783 | eexcv = 0 | estk = -808.531653254647 | ehbond = -342.252383698024 | exstk = -140.245398345022 | ecoaxstk = 0 | edh = 28.0926509303942 | epot = -1218.66633105242 | etot = -954.391839996853
+305400  ekin = 140.537953156902 |  erot = 124.508902241853 | edyn = 265.046855398755 | ebond = 47.0142066453372 | eexcv = 0 | estk = -805.578317669439 | ehbond = -337.192169320086 | exstk = -154.601343767052 | ecoaxstk = 0 | edh = 28.0626355074059 | epot = -1222.29498860383 | etot = -957.248133205079
+305500  ekin = 124.954624487974 |  erot = 139.955194035591 | edyn = 264.909818523565 | ebond = 39.6828131415899 | eexcv = 0 | estk = -807.941158075787 | ehbond = -350.100585164287 | exstk = -141.86943118817 | ecoaxstk = 0 | edh = 28.7514274361145 | epot = -1231.47693385054 | etot = -966.567115326974
+305600  ekin = 129.064033034179 |  erot = 138.807277643428 | edyn = 267.871310677607 | ebond = 42.7678645066088 | eexcv = 0 | estk = -821.491482215511 | ehbond = -356.502683836546 | exstk = -147.214684181443 | ecoaxstk = 0 | edh = 28.4102121343809 | epot = -1254.03077359251 | etot = -986.159462914903
+305700  ekin = 123.535695910962 |  erot = 127.99428075903 | edyn = 251.529976669993 | ebond = 39.7832552072806 | eexcv = 0 | estk = -829.538921323239 | ehbond = -332.132440696856 | exstk = -139.844809870777 | ecoaxstk = 0 | edh = 28.8392074332302 | epot = -1232.89370925036 | etot = -981.363732580368
+305800  ekin = 125.373200878636 |  erot = 124.864466349228 | edyn = 250.237667227864 | ebond = 36.7764988239128 | eexcv = 0 | estk = -812.09368343727 | ehbond = -347.977808606731 | exstk = -142.590879241417 | ecoaxstk = 0 | edh = 29.0557920645837 | epot = -1236.83008039692 | etot = -986.592413169058
+305900  ekin = 124.240651585971 |  erot = 123.065405401298 | edyn = 247.306056987269 | ebond = 39.1137277029359 | eexcv = 0 | estk = -834.447059189795 | ehbond = -329.933839498403 | exstk = -140.381242730902 | ecoaxstk = 0 | edh = 29.9510925777341 | epot = -1235.69732113843 | etot = -988.39126415116
+306000  ekin = 122.333027063595 |  erot = 125.646842449215 | edyn = 247.97986951281 | ebond = 39.8050339653125 | eexcv = 0 | estk = -846.965725506013 | ehbond = -315.579415118307 | exstk = -137.431494590908 | ecoaxstk = 0 | edh = 29.9495623441568 | epot = -1230.22203890576 | etot = -982.242169392949
+306100  ekin = 125.566908257426 |  erot = 137.394597609972 | edyn = 262.961505867398 | ebond = 45.2857795610897 | eexcv = 0 | estk = -836.668586722776 | ehbond = -354.364520274809 | exstk = -132.97459975834 | ecoaxstk = 0 | edh = 29.3416300895524 | epot = -1249.38029710528 | etot = -986.418791237885
+306200  ekin = 128.703991135529 |  erot = 138.14041190791 | edyn = 266.844403043438 | ebond = 40.7020570127263 | eexcv = 0 | estk = -810.830801352373 | ehbond = -337.498573058343 | exstk = -143.403227551202 | ecoaxstk = 0 | edh = 29.1981459233849 | epot = -1221.83239902581 | etot = -954.987995982369
+306300  ekin = 143.522966639274 |  erot = 141.693027363119 | edyn = 285.215994002394 | ebond = 38.424316431149 | eexcv = 0 | estk = -825.790279906924 | ehbond = -335.474089077348 | exstk = -138.966442217232 | ecoaxstk = 0 | edh = 29.2509684122263 | epot = -1232.55552635813 | etot = -947.339532355735
+306400  ekin = 149.382063585009 |  erot = 124.048285978515 | edyn = 273.430349563524 | ebond = 46.4968503639571 | eexcv = 0 | estk = -844.792425857898 | ehbond = -336.348856376611 | exstk = -126.045070868409 | ecoaxstk = 0 | edh = 30.046496865591 | epot = -1230.64300587337 | etot = -957.212656309846
+306500  ekin = 133.860884513029 |  erot = 130.170066205092 | edyn = 264.03095071812 | ebond = 38.7859728622154 | eexcv = 0 | estk = -803.686543312005 | ehbond = -320.862995478561 | exstk = -148.942280735354 | ecoaxstk = 0 | edh = 29.4899320224627 | epot = -1205.21591464124 | etot = -941.184963923122
+306600  ekin = 134.999051444869 |  erot = 139.470791344626 | edyn = 274.469842789495 | ebond = 46.7486801179981 | eexcv = 0 | estk = -827.682440635182 | ehbond = -319.341556522221 | exstk = -139.461448808273 | ecoaxstk = 0 | edh = 29.6493604667278 | epot = -1210.08740538095 | etot = -935.617562591455
+306700  ekin = 135.786633970591 |  erot = 126.937303892767 | edyn = 262.723937863358 | ebond = 43.0112397930364 | eexcv = 0 | estk = -821.616949263815 | ehbond = -331.94398966845 | exstk = -147.68250809903 | ecoaxstk = 0 | edh = 29.6652432275028 | epot = -1228.56696401076 | etot = -965.843026147398
+306800  ekin = 127.79429690366 |  erot = 136.099763446521 | edyn = 263.894060350182 | ebond = 52.8049530655544 | eexcv = 0 | estk = -830.429631087669 | ehbond = -309.455954284189 | exstk = -148.388947977768 | ecoaxstk = 0 | edh = 29.6958998351942 | epot = -1205.77368044888 | etot = -941.879620098695
+306900  ekin = 136.273376796964 |  erot = 131.398414758663 | edyn = 267.671791555627 | ebond = 38.9762506037816 | eexcv = 0 | estk = -811.773949003393 | ehbond = -332.139913254262 | exstk = -140.263808633852 | ecoaxstk = 0 | edh = 29.0536535199275 | epot = -1216.1477667678 | etot = -948.475975212172
+307000  ekin = 147.596737826494 |  erot = 132.770452016859 | edyn = 280.367189843353 | ebond = 44.6660017012176 | eexcv = 0 | estk = -839.890272238466 | ehbond = -345.233471772519 | exstk = -136.645580476156 | ecoaxstk = 0 | edh = 28.85572445372 | epot = -1248.2475983322 | etot = -967.88040848885
+307100  ekin = 146.37673656601 |  erot = 131.0240282566 | edyn = 277.40076482261 | ebond = 39.7974046946534 | eexcv = 0 | estk = -830.455079861336 | ehbond = -338.081667176246 | exstk = -150.033292330182 | ecoaxstk = 0 | edh = 28.4888659346505 | epot = -1250.28376873846 | etot = -972.88300391585
+307200  ekin = 140.027115175131 |  erot = 139.479135114538 | edyn = 279.506250289669 | ebond = 33.6700598682496 | eexcv = 0 | estk = -823.176786039002 | ehbond = -355.205327761739 | exstk = -137.69875988696 | ecoaxstk = 0 | edh = 28.4008588669415 | epot = -1254.00995495251 | etot = -974.503704662841
+307300  ekin = 128.584590800847 |  erot = 117.716124593055 | edyn = 246.300715393902 | ebond = 41.0598241161901 | eexcv = 0 | estk = -808.110819273071 | ehbond = -342.786787084521 | exstk = -146.637946821096 | ecoaxstk = 0 | edh = 28.6996342624083 | epot = -1227.77609480009 | etot = -981.475379406188
+307400  ekin = 132.994600745643 |  erot = 120.125174044001 | edyn = 253.119774789644 | ebond = 38.7376768462418 | eexcv = 0 | estk = -824.549592619903 | ehbond = -345.737268363923 | exstk = -147.321742356552 | ecoaxstk = 0 | edh = 29.0686747445312 | epot = -1249.8022517496 | etot = -996.68247695996
+307500  ekin = 137.206345473816 |  erot = 132.726140005747 | edyn = 269.932485479564 | ebond = 46.0104031318477 | eexcv = 0 | estk = -827.364362337544 | ehbond = -341.519000452533 | exstk = -140.642160400575 | ecoaxstk = 0 | edh = 29.3771031633379 | epot = -1234.13801689547 | etot = -964.205531415903
+307600  ekin = 142.889169980232 |  erot = 128.66136569171 | edyn = 271.550535671942 | ebond = 40.8805892173991 | eexcv = 0 | estk = -822.554596563898 | ehbond = -344.567141653443 | exstk = -140.565243425141 | ecoaxstk = 0 | edh = 29.3759329424666 | epot = -1237.43045948262 | etot = -965.879923810675
+307700  ekin = 132.746641736774 |  erot = 132.394884965105 | edyn = 265.141526701879 | ebond = 39.4795053575048 | eexcv = 0 | estk = -834.769421054009 | ehbond = -349.183217127669 | exstk = -133.144025257143 | ecoaxstk = 0 | edh = 30.0244302126865 | epot = -1247.59272786863 | etot = -982.451201166751
+307800  ekin = 131.945363697689 |  erot = 124.009287645634 | edyn = 255.954651343324 | ebond = 49.3185633871584 | eexcv = 0 | estk = -845.511077147582 | ehbond = -336.929649006817 | exstk = -129.864336918602 | ecoaxstk = 0 | edh = 30.4014254329944 | epot = -1232.58507425285 | etot = -976.630422909524
+307900  ekin = 143.675373135835 |  erot = 126.176031646983 | edyn = 269.851404782818 | ebond = 38.7585342922838 | eexcv = 0 | estk = -828.836144589622 | ehbond = -331.135036489471 | exstk = -137.345463873651 | ecoaxstk = 0 | edh = 30.5168893153248 | epot = -1228.04122134514 | etot = -958.189816562318
+308000  ekin = 131.607798698355 |  erot = 137.005057728812 | edyn = 268.612856427167 | ebond = 40.0444621885656 | eexcv = 0 | estk = -825.854293660141 | ehbond = -308.661997829633 | exstk = -142.188965221715 | ecoaxstk = 0 | edh = 30.7874892478358 | epot = -1205.87330527509 | etot = -937.260448847919
+308100  ekin = 137.020754384322 |  erot = 145.038165162205 | edyn = 282.058919546527 | ebond = 41.0886819174745 | eexcv = 0 | estk = -841.474403612241 | ehbond = -314.356955527204 | exstk = -142.751279172473 | ecoaxstk = 0 | edh = 30.5994700092999 | epot = -1226.89448638514 | etot = -944.835566838615
+308200  ekin = 131.27774134106 |  erot = 123.763236775812 | edyn = 255.040978116872 | ebond = 37.6813554762072 | eexcv = 0 | estk = -833.352275206561 | ehbond = -341.306194833731 | exstk = -138.21000719052 | ecoaxstk = 0 | edh = 30.2620706251943 | epot = -1244.92505112941 | etot = -989.884073012539
+308300  ekin = 138.535118442903 |  erot = 133.623209738392 | edyn = 272.158328181295 | ebond = 37.7018769488137 | eexcv = 0 | estk = -834.027947964414 | ehbond = -308.888839296231 | exstk = -144.551494503425 | ecoaxstk = 0 | edh = 30.1388068643877 | epot = -1219.62759795087 | etot = -947.469269769574
+308400  ekin = 130.786825851387 |  erot = 133.094850661067 | edyn = 263.881676512454 | ebond = 39.1085406183412 | eexcv = 0 | estk = -828.995683986551 | ehbond = -314.756280210084 | exstk = -136.101360528512 | ecoaxstk = 0 | edh = 29.8135772182862 | epot = -1210.93120688852 | etot = -947.049530376067
+308500  ekin = 134.672171686927 |  erot = 137.75053500399 | edyn = 272.422706690917 | ebond = 43.9211301517698 | eexcv = 0 | estk = -831.128243497509 | ehbond = -328.163036394526 | exstk = -142.82615675886 | ecoaxstk = 0 | edh = 30.0349924375193 | epot = -1228.16131406161 | etot = -955.738607370688
+308600  ekin = 112.07227693365 |  erot = 115.655263501354 | edyn = 227.727540435004 | ebond = 49.3570301555887 | eexcv = 0 | estk = -817.500268485936 | ehbond = -310.058362792199 | exstk = -143.32272335759 | ecoaxstk = 0 | edh = 29.9300432544996 | epot = -1191.59428122564 | etot = -963.866740790632
+308700  ekin = 135.094637577984 |  erot = 126.880889790361 | edyn = 261.975527368345 | ebond = 37.2220503161817 | eexcv = 0 | estk = -836.667130352473 | ehbond = -331.746449461341 | exstk = -141.49324790443 | ecoaxstk = 0 | edh = 30.0753006722158 | epot = -1242.60947672985 | etot = -980.633949361501
+308800  ekin = 125.331007215379 |  erot = 126.384160893788 | edyn = 251.715168109167 | ebond = 42.9582753064239 | eexcv = 0 | estk = -831.704156509664 | ehbond = -342.525907484487 | exstk = -132.034907398414 | ecoaxstk = 0 | edh = 30.0139996618861 | epot = -1233.29269642425 | etot = -981.577528315088
+308900  ekin = 128.911650765457 |  erot = 136.183000554836 | edyn = 265.094651320294 | ebond = 43.0731672407547 | eexcv = 0 | estk = -827.654144886847 | ehbond = -332.110554870973 | exstk = -146.226941955132 | ecoaxstk = 0 | edh = 29.6248807573072 | epot = -1233.29359371489 | etot = -968.198942394596
+309000  ekin = 124.589789268852 |  erot = 137.126899199113 | edyn = 261.716688467964 | ebond = 36.4115848746791 | eexcv = 0 | estk = -831.872218058196 | ehbond = -334.58711078929 | exstk = -144.176163342705 | ecoaxstk = 0 | edh = 29.8265836789285 | epot = -1244.39732363658 | etot = -982.68063516862
+309100  ekin = 120.872364907577 |  erot = 128.506767435781 | edyn = 249.379132343358 | ebond = 37.958152764091 | eexcv = 0 | estk = -844.542710208622 | ehbond = -328.109563659002 | exstk = -137.299441648144 | ecoaxstk = 0 | edh = 29.9649126059252 | epot = -1242.02865014575 | etot = -992.649517802393
+309200  ekin = 125.881604414462 |  erot = 116.456076861801 | edyn = 242.337681276263 | ebond = 43.5699630716213 | eexcv = 0 | estk = -828.944212939242 | ehbond = -333.355685146792 | exstk = -142.939955912954 | ecoaxstk = 0 | edh = 30.3074462191102 | epot = -1231.36244470826 | etot = -989.024763431993
+309300  ekin = 124.778814729078 |  erot = 126.039176607951 | edyn = 250.817991337029 | ebond = 38.9291451052813 | eexcv = 0 | estk = -819.302611158091 | ehbond = -318.758030463196 | exstk = -139.984866682989 | ecoaxstk = 0 | edh = 30.9137192515685 | epot = -1208.20264394743 | etot = -957.384652610398
+309400  ekin = 128.904438594309 |  erot = 120.940387606439 | edyn = 249.844826200748 | ebond = 40.1778850066251 | eexcv = 0 | estk = -828.005001738209 | ehbond = -325.044526563956 | exstk = -139.377467937899 | ecoaxstk = 0 | edh = 30.7567522193253 | epot = -1221.49235901411 | etot = -971.647532813366
+309500  ekin = 129.650808566504 |  erot = 122.60697393338 | edyn = 252.257782499884 | ebond = 46.7780797048201 | eexcv = 0 | estk = -827.060128942396 | ehbond = -340.280502307681 | exstk = -132.217973983356 | ecoaxstk = 0 | edh = 30.2579310727232 | epot = -1222.52259445589 | etot = -970.264811956006
+309600  ekin = 134.47939403752 |  erot = 132.480097832192 | edyn = 266.959491869712 | ebond = 34.0723098260559 | eexcv = 0 | estk = -804.828173186109 | ehbond = -335.392811501194 | exstk = -145.282950339459 | ecoaxstk = 0 | edh = 30.1251132205544 | epot = -1221.30651198015 | etot = -954.347020110439
+309700  ekin = 136.865363465641 |  erot = 118.778807152922 | edyn = 255.644170618563 | ebond = 43.8645183748057 | eexcv = 0 | estk = -816.819169420129 | ehbond = -330.175448825293 | exstk = -139.398369040494 | ecoaxstk = 0 | edh = 30.4481544398659 | epot = -1212.08031447124 | etot = -956.436143852682
+309800  ekin = 138.818120357304 |  erot = 135.818920357354 | edyn = 274.637040714657 | ebond = 40.8699143530022 | eexcv = 0 | estk = -832.171142755127 | ehbond = -336.588460631517 | exstk = -145.028020909219 | ecoaxstk = 0 | edh = 30.0174881029656 | epot = -1242.9002218399 | etot = -968.263181125239
+309900  ekin = 119.86547282092 |  erot = 143.578216145839 | edyn = 263.443688966759 | ebond = 36.3611399577738 | eexcv = 0 | estk = -818.297069621271 | ehbond = -328.243151344018 | exstk = -142.661044732054 | ecoaxstk = 0 | edh = 29.3712460738152 | epot = -1223.46887966575 | etot = -960.025190698995
+310000  ekin = 135.619393119284 |  erot = 129.992346635454 | edyn = 265.611739754737 | ebond = 31.9991392657512 | eexcv = 0 | estk = -832.198884999254 | ehbond = -335.468663735887 | exstk = -149.844983956793 | ecoaxstk = 0 | edh = 29.2861250354386 | epot = -1256.22726839074 | etot = -990.615528636006
+310100  ekin = 138.927702343752 |  erot = 129.791884216644 | edyn = 268.719586560396 | ebond = 42.9187437469765 | eexcv = 0 | estk = -821.091035783439 | ehbond = -316.550456697956 | exstk = -150.2982570802 | ecoaxstk = 0 | edh = 29.444533278932 | epot = -1215.57647253569 | etot = -946.856885975289
+310200  ekin = 133.740548147141 |  erot = 148.815994449044 | edyn = 282.556542596184 | ebond = 39.4764087656867 | eexcv = 0 | estk = -805.91879135741 | ehbond = -324.52588289004 | exstk = -142.761701399957 | ecoaxstk = 0 | edh = 29.5137387481885 | epot = -1204.21622813353 | etot = -921.659685537348
+310300  ekin = 129.805128178239 |  erot = 134.449543955668 | edyn = 264.254672133906 | ebond = 37.4377710734618 | eexcv = 0 | estk = -791.993308755179 | ehbond = -337.264146467662 | exstk = -148.423112957996 | ecoaxstk = 0 | edh = 29.2887629775516 | epot = -1210.95403412982 | etot = -946.699361995917
+310400  ekin = 133.167091779223 |  erot = 130.126290721783 | edyn = 263.293382501007 | ebond = 48.3223534333702 | eexcv = 0 | estk = -825.625854973028 | ehbond = -324.867229159873 | exstk = -147.303161052632 | ecoaxstk = 0 | edh = 29.896690133258 | epot = -1219.57720161891 | etot = -956.283819117899
+310500  ekin = 132.767318271611 |  erot = 144.147657749172 | edyn = 276.914976020782 | ebond = 31.7244805379726 | eexcv = 0 | estk = -810.846383462792 | ehbond = -326.383584623558 | exstk = -142.177909368252 | ecoaxstk = 0 | edh = 29.9040326564732 | epot = -1217.77936426016 | etot = -940.864388239374
+310600  ekin = 132.687607884374 |  erot = 123.395596379714 | edyn = 256.083204264088 | ebond = 32.2263292285018 | eexcv = 0 | estk = -815.946859624873 | ehbond = -312.698382173317 | exstk = -140.705569196404 | ecoaxstk = 0 | edh = 30.3699614549962 | epot = -1206.7545203111 | etot = -950.671316047009
+310700  ekin = 134.686901130649 |  erot = 150.300912913509 | edyn = 284.987814044157 | ebond = 48.6004668353848 | eexcv = 0 | estk = -827.321137338052 | ehbond = -323.84465326704 | exstk = -153.566535159457 | ecoaxstk = 0 | edh = 30.583516240587 | epot = -1225.54834268858 | etot = -940.56052864442
+310800  ekin = 122.221261107309 |  erot = 135.768724556986 | edyn = 257.989985664295 | ebond = 41.8750124710217 | eexcv = 0 | estk = -816.075357815801 | ehbond = -340.154429458639 | exstk = -140.979751572033 | ecoaxstk = 0 | edh = 30.7829800993383 | epot = -1224.55154627611 | etot = -966.561560611818
+310900  ekin = 127.231948155135 |  erot = 133.971473984508 | edyn = 261.203422139643 | ebond = 41.0283611058732 | eexcv = 0 | estk = -806.016039896756 | ehbond = -334.224235485615 | exstk = -143.715057912831 | ecoaxstk = 0 | edh = 30.6710270316692 | epot = -1212.25594515766 | etot = -951.052523018017
+311000  ekin = 139.874304755106 |  erot = 131.078019318615 | edyn = 270.95232407372 | ebond = 41.8459837209299 | eexcv = 0 | estk = -822.916490937192 | ehbond = -332.821745199002 | exstk = -149.972641263029 | ecoaxstk = 0 | edh = 30.0536430514126 | epot = -1233.81125062688 | etot = -962.858926553161
+311100  ekin = 141.046937776158 |  erot = 115.136535561877 | edyn = 256.183473338035 | ebond = 35.6886793029121 | eexcv = 0 | estk = -802.742514767366 | ehbond = -339.069168986991 | exstk = -146.826293872568 | ecoaxstk = 0 | edh = 29.9805568878343 | epot = -1222.96874143618 | etot = -966.785268098143
+311200  ekin = 115.661632109332 |  erot = 131.2853025987 | edyn = 246.946934708031 | ebond = 47.3270675661723 | eexcv = 0 | estk = -819.941985060556 | ehbond = -335.260984027875 | exstk = -141.825456478825 | ecoaxstk = 0 | edh = 29.9557606585945 | epot = -1219.74559734249 | etot = -972.798662634458
+311300  ekin = 126.272161471537 |  erot = 126.155693108374 | edyn = 252.427854579911 | ebond = 42.3739593233148 | eexcv = 0 | estk = -816.334927392764 | ehbond = -340.094895501274 | exstk = -156.641705387652 | ecoaxstk = 0 | edh = 29.6831202787781 | epot = -1241.0144486796 | etot = -988.586594099686
+311400  ekin = 147.67739429902 |  erot = 130.962237257727 | edyn = 278.639631556746 | ebond = 36.5669738937461 | eexcv = 0 | estk = -823.143317459247 | ehbond = -315.438418401523 | exstk = -149.888755533863 | ecoaxstk = 0 | edh = 29.8925910919637 | epot = -1222.01092640892 | etot = -943.371294852178
+311500  ekin = 133.906107894635 |  erot = 124.364822926843 | edyn = 258.270930821478 | ebond = 39.5457798684397 | eexcv = 0.151869641732414 | estk = -813.249276749396 | ehbond = -328.562341752952 | exstk = -139.09933186325 | ecoaxstk = 0 | edh = 30.3933038519135 | epot = -1210.81999700351 | etot = -952.549066182035
+311600  ekin = 124.234348199366 |  erot = 132.156219651501 | edyn = 256.390567850867 | ebond = 41.7331654381161 | eexcv = 0 | estk = -823.974341751306 | ehbond = -317.135592726801 | exstk = -147.146450968093 | ecoaxstk = 0 | edh = 30.3205420056177 | epot = -1216.20267800247 | etot = -959.812110151599
+311700  ekin = 131.6738178042 |  erot = 133.644050244799 | edyn = 265.317868048999 | ebond = 45.1617175739584 | eexcv = 0 | estk = -822.138671167849 | ehbond = -313.768361369537 | exstk = -141.836801800612 | ecoaxstk = 0 | edh = 30.2919594896876 | epot = -1202.29015727435 | etot = -936.972289225353
+311800  ekin = 128.854731589767 |  erot = 129.468063444105 | edyn = 258.322795033872 | ebond = 36.6176325842383 | eexcv = 0 | estk = -823.611099389989 | ehbond = -318.838647209334 | exstk = -138.977218884599 | ecoaxstk = 0 | edh = 30.1343928558829 | epot = -1214.6749400438 | etot = -956.352145009929
+311900  ekin = 164.494744133716 |  erot = 139.133574670946 | edyn = 303.628318804662 | ebond = 43.2493669263924 | eexcv = 0 | estk = -826.452207047468 | ehbond = -340.333096581531 | exstk = -143.171031429313 | ecoaxstk = 0 | edh = 29.3749556572104 | epot = -1237.33201247471 | etot = -933.703693670047
+312000  ekin = 142.7589072777 |  erot = 124.836587598709 | edyn = 267.595494876409 | ebond = 40.703736831949 | eexcv = 0 | estk = -836.876376651049 | ehbond = -306.925637795626 | exstk = -135.036832918915 | ecoaxstk = 0 | edh = 29.0775815443747 | epot = -1209.05752898927 | etot = -941.462034112857
+312100  ekin = 151.632837178655 |  erot = 132.652618518205 | edyn = 284.28545569686 | ebond = 35.9163087378496 | eexcv = 0 | estk = -817.666415907948 | ehbond = -316.103233964301 | exstk = -146.421786287775 | ecoaxstk = 0 | edh = 28.9725068449606 | epot = -1215.30262057722 | etot = -931.017164880355
+312200  ekin = 138.281863938142 |  erot = 126.068026616092 | edyn = 264.349890554233 | ebond = 41.4461614463043 | eexcv = 0 | estk = -814.573378441344 | ehbond = -333.833469639167 | exstk = -135.318430025903 | ecoaxstk = 0 | edh = 29.5517763165373 | epot = -1212.72734034357 | etot = -948.377449789339
+312300  ekin = 135.401816890452 |  erot = 126.396336175095 | edyn = 261.798153065547 | ebond = 39.9799901510503 | eexcv = 0 | estk = -825.203265803852 | ehbond = -327.52822625554 | exstk = -136.731635306733 | ecoaxstk = 0 | edh = 29.5526604328989 | epot = -1219.93047678218 | etot = -958.132323716628
+312400  ekin = 130.2449883702 |  erot = 148.59254753778 | edyn = 278.83753590798 | ebond = 37.0920513258968 | eexcv = 0 | estk = -818.892283034631 | ehbond = -350.833949217589 | exstk = -138.806998682705 | ecoaxstk = 0 | edh = 29.197290553211 | epot = -1242.24388905582 | etot = -963.406353147838
+312500  ekin = 141.907287254753 |  erot = 148.174759875824 | edyn = 290.082047130576 | ebond = 40.8526501644933 | eexcv = 0 | estk = -834.84998144538 | ehbond = -341.276810210558 | exstk = -147.649158255117 | ecoaxstk = 0 | edh = 29.362425979116 | epot = -1253.56087376745 | etot = -963.478826636869
+312600  ekin = 136.119621310037 |  erot = 130.155172782314 | edyn = 266.274794092351 | ebond = 44.839699364328 | eexcv = 0 | estk = -813.421993084557 | ehbond = -342.856730206099 | exstk = -144.876671287123 | ecoaxstk = 0 | edh = 29.0878850569075 | epot = -1227.22781015654 | etot = -960.953016064193
+312700  ekin = 128.811115552056 |  erot = 141.136350395724 | edyn = 269.94746594778 | ebond = 43.8417780590241 | eexcv = 0.0344158811436172 | estk = -819.529240297216 | ehbond = -343.003540796612 | exstk = -148.734311206333 | ecoaxstk = 0 | edh = 29.361030173743 | epot = -1238.02986818625 | etot = -968.08240223847
+312800  ekin = 130.167525996846 |  erot = 139.225014722485 | edyn = 269.392540719331 | ebond = 41.0722196966951 | eexcv = 0 | estk = -813.435873000859 | ehbond = -339.548512074453 | exstk = -154.233633254219 | ecoaxstk = 0 | edh = 29.1571056425663 | epot = -1236.98869299027 | etot = -967.596152270939
+312900  ekin = 134.371082885219 |  erot = 116.577681176613 | edyn = 250.948764061832 | ebond = 46.0108159014909 | eexcv = 0 | estk = -817.697561457917 | ehbond = -332.431553858406 | exstk = -145.283041727716 | ecoaxstk = 0 | edh = 29.187745144312 | epot = -1220.21359599824 | etot = -969.264831936404
+313000  ekin = 129.264952888045 |  erot = 143.635574546077 | edyn = 272.900527434121 | ebond = 41.5718127872774 | eexcv = 0 | estk = -829.697030801631 | ehbond = -361.606824019683 | exstk = -139.780671930573 | ecoaxstk = 0 | edh = 28.7258261542197 | epot = -1260.78688781039 | etot = -987.886360376269
+313100  ekin = 131.623599908323 |  erot = 123.689505147475 | edyn = 255.313105055797 | ebond = 46.6952194234804 | eexcv = 0 | estk = -815.553094821266 | ehbond = -346.214020117747 | exstk = -133.006884293069 | ecoaxstk = 0 | edh = 29.5810893398251 | epot = -1218.49769046878 | etot = -963.184585412979
+313200  ekin = 123.330413392133 |  erot = 140.179237908114 | edyn = 263.509651300247 | ebond = 41.3264738961001 | eexcv = 0 | estk = -829.498457992711 | ehbond = -338.321740624101 | exstk = -136.610570147995 | ecoaxstk = 0 | edh = 29.8270057436567 | epot = -1233.27728912505 | etot = -969.767637824801
+313300  ekin = 128.328536907859 |  erot = 134.944680125823 | edyn = 263.273217033683 | ebond = 42.3334806933269 | eexcv = 0 | estk = -816.915161954728 | ehbond = -350.30461949983 | exstk = -128.188692662604 | ecoaxstk = 0 | edh = 29.9986554629261 | epot = -1223.07633796091 | etot = -959.803120927226
+313400  ekin = 131.832200103687 |  erot = 141.868624090345 | edyn = 273.700824194032 | ebond = 43.1137821455446 | eexcv = 0 | estk = -828.343158817811 | ehbond = -334.483940531722 | exstk = -139.527180286675 | ecoaxstk = 0 | edh = 30.0941582686484 | epot = -1229.14633922201 | etot = -955.445515027983
+313500  ekin = 127.152366300295 |  erot = 141.497490448333 | edyn = 268.649856748629 | ebond = 39.3215140457341 | eexcv = 0 | estk = -849.862107926323 | ehbond = -314.743751117463 | exstk = -132.18636159853 | ecoaxstk = 0 | edh = 30.6104033008633 | epot = -1226.86030329572 | etot = -958.21044654709
+313600  ekin = 141.707461798837 |  erot = 125.961351170587 | edyn = 267.668812969425 | ebond = 33.1230181563194 | eexcv = 0 | estk = -832.220886936561 | ehbond = -345.712509913189 | exstk = -131.703416487462 | ecoaxstk = 0 | edh = 30.000119766602 | epot = -1246.51367541429 | etot = -978.844862444865
+313700  ekin = 149.169050511564 |  erot = 124.77594419185 | edyn = 273.944994703415 | ebond = 42.0647651342508 | eexcv = 0 | estk = -800.585213275815 | ehbond = -341.076666990716 | exstk = -139.056622161618 | ecoaxstk = 0 | edh = 29.5157146712546 | epot = -1209.13802262264 | etot = -935.193027919228
+313800  ekin = 140.823192884526 |  erot = 142.584897470546 | edyn = 283.408090355072 | ebond = 44.6696485549158 | eexcv = 0 | estk = -822.890918429936 | ehbond = -346.623903701132 | exstk = -142.400068909947 | ecoaxstk = 0 | edh = 29.7996751590933 | epot = -1237.44556732701 | etot = -954.037476971934
+313900  ekin = 136.583333588906 |  erot = 145.457011402464 | edyn = 282.04034499137 | ebond = 43.3816914784528 | eexcv = 1.87127149395346 | estk = -832.012412545043 | ehbond = -339.718904350755 | exstk = -138.36474363525 | ecoaxstk = 0 | edh = 29.5142177278934 | epot = -1235.32887983075 | etot = -953.288534839378
+314000  ekin = 135.270836878123 |  erot = 128.3349527339 | edyn = 263.605789612023 | ebond = 36.4655230086158 | eexcv = 0 | estk = -834.322399318079 | ehbond = -319.016013276742 | exstk = -143.501685752094 | ecoaxstk = 0 | edh = 29.1067391579553 | epot = -1231.26783618034 | etot = -967.662046568321
+314100  ekin = 130.123494968173 |  erot = 127.109546485136 | edyn = 257.233041453308 | ebond = 41.5303942169353 | eexcv = 0 | estk = -812.430629321912 | ehbond = -338.772083221226 | exstk = -145.155603863206 | ecoaxstk = 0 | edh = 28.768006251773 | epot = -1226.05991593764 | etot = -968.826874484327
+314200  ekin = 128.710492564869 |  erot = 123.822744703633 | edyn = 252.533237268502 | ebond = 43.324790119144 | eexcv = 0 | estk = -830.514023112368 | ehbond = -328.518204590655 | exstk = -143.650205541495 | ecoaxstk = 0 | edh = 28.8441463607153 | epot = -1230.51349676466 | etot = -977.980259496156
+314300  ekin = 132.05039955939 |  erot = 135.352490882546 | edyn = 267.402890441937 | ebond = 41.6686735014037 | eexcv = 0 | estk = -843.910247672505 | ehbond = -318.485525719671 | exstk = -134.264884185218 | ecoaxstk = 0 | edh = 29.2223474888788 | epot = -1225.76963658711 | etot = -958.366746145176
+314400  ekin = 133.037932698678 |  erot = 129.352989512004 | edyn = 262.390922210682 | ebond = 43.2128709053547 | eexcv = 0 | estk = -823.119168907588 | ehbond = -326.448789627389 | exstk = -147.208378673319 | ecoaxstk = 0 | edh = 29.5639350631939 | epot = -1223.99953123975 | etot = -961.608609029065
+314500  ekin = 129.718145318393 |  erot = 129.264897707629 | edyn = 258.983043026022 | ebond = 41.4712551760111 | eexcv = 0 | estk = -839.261010518946 | ehbond = -311.273071610603 | exstk = -149.012191589322 | ecoaxstk = 0 | edh = 29.3930090768442 | epot = -1228.68200946602 | etot = -969.698966439994
+314600  ekin = 125.543550274389 |  erot = 147.653237915038 | edyn = 273.196788189427 | ebond = 34.9868458276632 | eexcv = 0 | estk = -824.498529181988 | ehbond = -328.717322024127 | exstk = -142.052731409832 | ecoaxstk = 0 | edh = 29.1909430834247 | epot = -1231.09079370486 | etot = -957.894005515432
+314700  ekin = 142.988229403039 |  erot = 137.222575859983 | edyn = 280.210805263021 | ebond = 37.8559014247814 | eexcv = 0 | estk = -831.891945001427 | ehbond = -311.624236382272 | exstk = -143.831180666071 | ecoaxstk = 0 | edh = 29.0030884261526 | epot = -1220.48837219884 | etot = -940.277566935815
+314800  ekin = 136.03019896695 |  erot = 135.021005423056 | edyn = 271.051204390005 | ebond = 39.178484004159 | eexcv = 0 | estk = -818.927008572173 | ehbond = -352.656164571544 | exstk = -144.188015156358 | ecoaxstk = 0 | edh = 29.0462138979085 | epot = -1247.54649039801 | etot = -976.495286008001
+314900  ekin = 131.979382329049 |  erot = 126.635302875262 | edyn = 258.614685204311 | ebond = 41.0285508808595 | eexcv = 0 | estk = -827.13080545296 | ehbond = -326.149516437036 | exstk = -142.220166563585 | ecoaxstk = 0 | edh = 29.0024478748174 | epot = -1225.4694896979 | etot = -966.854804493593
+315000  ekin = 136.727408877088 |  erot = 129.198919583873 | edyn = 265.926328460961 | ebond = 40.1198613286721 | eexcv = 0 | estk = -839.378527011092 | ehbond = -319.010795057705 | exstk = -142.682928109695 | ecoaxstk = 0 | edh = 28.6082584720721 | epot = -1232.34413037775 | etot = -966.417801916787
+315100  ekin = 121.922146836538 |  erot = 132.692984014206 | edyn = 254.615130850744 | ebond = 43.8214309861995 | eexcv = 0 | estk = -828.784417437666 | ehbond = -321.591448446629 | exstk = -139.936395509248 | ecoaxstk = 0 | edh = 28.948342560704 | epot = -1217.54248784664 | etot = -962.927356995895
+315200  ekin = 128.401211490398 |  erot = 138.062828952864 | edyn = 266.464040443261 | ebond = 38.3533949345728 | eexcv = 0.914670123811669 | estk = -827.085649322727 | ehbond = -339.848470718028 | exstk = -149.474606814999 | ecoaxstk = 0 | edh = 28.6982445193341 | epot = -1248.44241727804 | etot = -981.978376834774
+315300  ekin = 135.45763302724 |  erot = 130.541190926532 | edyn = 265.998823953773 | ebond = 37.6038638817167 | eexcv = 0 | estk = -831.027192081848 | ehbond = -332.820492615499 | exstk = -136.979794697949 | ecoaxstk = 0 | edh = 28.5936246090331 | epot = -1234.62999090455 | etot = -968.631166950774
+315400  ekin = 149.465036970672 |  erot = 133.249886794542 | edyn = 282.714923765213 | ebond = 42.5007483665714 | eexcv = 0 | estk = -827.325120636838 | ehbond = -338.312202242646 | exstk = -142.424479022837 | ecoaxstk = 0 | edh = 29.0421196149732 | epot = -1236.51893392078 | etot = -953.804010155563
+315500  ekin = 139.907590329932 |  erot = 148.249338566471 | edyn = 288.156928896403 | ebond = 45.7030008825237 | eexcv = 0 | estk = -818.687215945232 | ehbond = -344.005136815172 | exstk = -149.823374509014 | ecoaxstk = 0 | edh = 28.5545039230502 | epot = -1238.25822246384 | etot = -950.101293567442
+315600  ekin = 140.673534162051 |  erot = 135.374147535332 | edyn = 276.047681697383 | ebond = 37.7156524679372 | eexcv = 0 | estk = -820.52003305041 | ehbond = -322.360185227115 | exstk = -146.930825370212 | ecoaxstk = 0 | edh = 28.3707307635236 | epot = -1223.72466041628 | etot = -947.676978718894
+315700  ekin = 130.193891321311 |  erot = 130.202139435405 | edyn = 260.396030756716 | ebond = 39.242749590737 | eexcv = 0 | estk = -821.572608938106 | ehbond = -335.355826597036 | exstk = -145.147772227118 | ecoaxstk = 0 | edh = 28.3945301664491 | epot = -1234.43892800507 | etot = -974.042897248358
+315800  ekin = 129.937419297849 |  erot = 139.647691647158 | edyn = 269.585110945007 | ebond = 48.5870575387495 | eexcv = 0 | estk = -806.193770088839 | ehbond = -347.952350080573 | exstk = -141.980309477076 | ecoaxstk = 0 | edh = 28.5867263847859 | epot = -1218.95264572295 | etot = -949.367534777946
+315900  ekin = 146.201680515941 |  erot = 125.889139410085 | edyn = 272.090819926026 | ebond = 38.1245138482958 | eexcv = 0 | estk = -832.4310154907 | ehbond = -338.138446825873 | exstk = -144.521028984867 | ecoaxstk = 0 | edh = 29.0422093471419 | epot = -1247.923768106 | etot = -975.832948179977
+316000  ekin = 140.103372724884 |  erot = 135.596180002092 | edyn = 275.699552726977 | ebond = 37.4386296672526 | eexcv = 0 | estk = -837.831804249867 | ehbond = -333.232690333733 | exstk = -140.97960917233 | ecoaxstk = 0 | edh = 29.2905794057659 | epot = -1245.31489468291 | etot = -969.615341955935
+316100  ekin = 131.940742957767 |  erot = 129.363275617583 | edyn = 261.30401857535 | ebond = 53.9790078776509 | eexcv = 0.235924691441557 | estk = -814.909351854929 | ehbond = -348.392217853291 | exstk = -145.790521751078 | ecoaxstk = 0 | edh = 28.5976296526324 | epot = -1226.27952923757 | etot = -964.975510662223
+316200  ekin = 118.117389318815 |  erot = 127.689668008556 | edyn = 245.807057327372 | ebond = 45.6973877676657 | eexcv = 0 | estk = -829.182172269352 | ehbond = -329.985455914915 | exstk = -149.220882175264 | ecoaxstk = 0 | edh = 28.5214452860371 | epot = -1234.16967730583 | etot = -988.362619978457
+316300  ekin = 118.457694135288 |  erot = 123.333244025182 | edyn = 241.790938160469 | ebond = 35.4034676836993 | eexcv = 0 | estk = -809.387318922394 | ehbond = -338.248234658209 | exstk = -146.087457897617 | ecoaxstk = 0 | edh = 28.6458819913358 | epot = -1229.67366180319 | etot = -987.882723642716
+316400  ekin = 118.960505710394 |  erot = 120.548295904251 | edyn = 239.508801614645 | ebond = 37.956643390493 | eexcv = 0 | estk = -799.55854254044 | ehbond = -327.86852171761 | exstk = -142.935987105595 | ecoaxstk = 0 | edh = 28.6919324536629 | epot = -1203.71447551949 | etot = -964.205673904844
+316500  ekin = 136.315325407797 |  erot = 129.014567124248 | edyn = 265.329892532044 | ebond = 41.3703151946208 | eexcv = 0 | estk = -811.555870290766 | ehbond = -325.766068772631 | exstk = -154.881499074635 | ecoaxstk = 0 | edh = 28.0312583447126 | epot = -1222.8018645987 | etot = -957.471972066654
+316600  ekin = 125.017574931526 |  erot = 130.076395164344 | edyn = 255.093970095869 | ebond = 41.1453084076594 | eexcv = 0 | estk = -809.184965040164 | ehbond = -325.931462968224 | exstk = -138.87508368322 | ecoaxstk = 0 | edh = 28.4368204191808 | epot = -1204.40938286477 | etot = -949.315412768898
+316700  ekin = 141.989383466062 |  erot = 137.604472037943 | edyn = 279.593855504005 | ebond = 47.9435524995069 | eexcv = 0 | estk = -833.241743872518 | ehbond = -333.222143010085 | exstk = -148.813624899173 | ecoaxstk = 0 | edh = 28.4381466279374 | epot = -1238.89581265433 | etot = -959.301957150327
+316800  ekin = 118.910855128395 |  erot = 127.472955612781 | edyn = 246.383810741175 | ebond = 50.4698868022788 | eexcv = 0 | estk = -805.929880793922 | ehbond = -339.974943193196 | exstk = -146.301959651696 | ecoaxstk = 0 | edh = 28.6363880236929 | epot = -1213.10050881284 | etot = -966.716698071666
+316900  ekin = 134.604137092803 |  erot = 122.98079577854 | edyn = 257.584932871342 | ebond = 44.9353497265209 | eexcv = 0 | estk = -818.390947005253 | ehbond = -333.511512666243 | exstk = -148.721400568098 | ecoaxstk = 0 | edh = 28.8868402527908 | epot = -1226.80167026028 | etot = -969.216737388939
+317000  ekin = 134.905104646513 |  erot = 143.244044116318 | edyn = 278.149148762831 | ebond = 37.387094234137 | eexcv = 0 | estk = -815.163094938238 | ehbond = -351.000773422916 | exstk = -142.01946724095 | ecoaxstk = 0 | edh = 28.9537236131766 | epot = -1241.84251775479 | etot = -963.69336899196
+317100  ekin = 133.764278011453 |  erot = 147.736677530042 | edyn = 281.500955541495 | ebond = 36.9514439497431 | eexcv = 0 | estk = -828.017322884716 | ehbond = -335.237477850414 | exstk = -148.858396704188 | ecoaxstk = 0 | edh = 29.0826266165152 | epot = -1246.07912687306 | etot = -964.578171331565
+317200  ekin = 140.052984778917 |  erot = 138.654877616141 | edyn = 278.707862395058 | ebond = 41.2225301880069 | eexcv = 0 | estk = -818.277554931895 | ehbond = -336.678866363157 | exstk = -147.798251964938 | ecoaxstk = 0 | edh = 29.0417306286564 | epot = -1232.49041244333 | etot = -953.782550048269
+317300  ekin = 141.082578008938 |  erot = 136.722672284578 | edyn = 277.805250293516 | ebond = 42.7957385977149 | eexcv = 0 | estk = -826.123120467658 | ehbond = -340.594841016773 | exstk = -134.677848107487 | ecoaxstk = 0 | edh = 29.2401889708746 | epot = -1229.35988202333 | etot = -951.554631729812
+317400  ekin = 131.393641257976 |  erot = 131.887781259431 | edyn = 263.281422517407 | ebond = 45.0267961056379 | eexcv = 0 | estk = -816.86228848395 | ehbond = -341.335308162354 | exstk = -141.616563302688 | ecoaxstk = 0 | edh = 28.8095786382199 | epot = -1225.97778520513 | etot = -962.696362687727
+317500  ekin = 124.789837120782 |  erot = 133.641266046759 | edyn = 258.431103167541 | ebond = 38.2085354612963 | eexcv = 0 | estk = -818.915695979757 | ehbond = -339.159315627209 | exstk = -144.739805630975 | ecoaxstk = 0 | edh = 28.4583980879968 | epot = -1236.14788368865 | etot = -977.716780521108
+317600  ekin = 125.012817870306 |  erot = 134.45205701808 | edyn = 259.464874888386 | ebond = 40.5014842664627 | eexcv = 0 | estk = -838.035870558059 | ehbond = -323.942481697132 | exstk = -133.434369485834 | ecoaxstk = 0 | edh = 28.9153297154661 | epot = -1225.9959077591 | etot = -966.53103287071
+317700  ekin = 143.378408475796 |  erot = 132.651024109775 | edyn = 276.029432585571 | ebond = 35.0044680710425 | eexcv = 0 | estk = -813.368601690924 | ehbond = -335.610450568919 | exstk = -139.597837376503 | ecoaxstk = 0 | edh = 29.0081328477117 | epot = -1224.56428871759 | etot = -948.534856132021
+317800  ekin = 134.371927353142 |  erot = 132.725367167753 | edyn = 267.097294520895 | ebond = 35.8032547722521 | eexcv = 0 | estk = -818.361072533976 | ehbond = -320.651369746155 | exstk = -146.424993930319 | ecoaxstk = 0 | edh = 28.9770360574824 | epot = -1220.65714538072 | etot = -953.55985085982
+317900  ekin = 130.787839736292 |  erot = 142.417113048537 | edyn = 273.204952784829 | ebond = 39.4202064383047 | eexcv = 0 | estk = -822.484661672301 | ehbond = -328.659496393497 | exstk = -152.167504995705 | ecoaxstk = 0 | edh = 29.2391324196541 | epot = -1234.65232420354 | etot = -961.447371418715
+318000  ekin = 145.100583129487 |  erot = 129.762401324997 | edyn = 274.862984454484 | ebond = 42.877387699092 | eexcv = 0 | estk = -836.347835700667 | ehbond = -331.102301459958 | exstk = -144.273635337497 | ecoaxstk = 0 | edh = 29.2649828799013 | epot = -1239.58140191913 | etot = -964.718417464645
+318100  ekin = 136.990707772579 |  erot = 138.402036244932 | edyn = 275.392744017511 | ebond = 40.304332528025 | eexcv = 0 | estk = -830.304159900733 | ehbond = -337.757126917974 | exstk = -142.912679606049 | ecoaxstk = 0 | edh = 29.3739535044914 | epot = -1241.29568039224 | etot = -965.902936374728
+318200  ekin = 139.579775133551 |  erot = 154.133526309358 | edyn = 293.713301442908 | ebond = 37.0938762378483 | eexcv = 0 | estk = -845.675799060744 | ehbond = -332.558385660212 | exstk = -136.494660688973 | ecoaxstk = 0 | edh = 29.5522436414963 | epot = -1248.08272553058 | etot = -954.369424087676
+318300  ekin = 131.891303754269 |  erot = 128.80466196343 | edyn = 260.695965717699 | ebond = 37.4431677672635 | eexcv = 0 | estk = -820.006567305834 | ehbond = -333.995546154545 | exstk = -146.892452809043 | ecoaxstk = 0 | edh = 29.4880327597764 | epot = -1233.96336574238 | etot = -973.267400024683
+318400  ekin = 122.92940241736 |  erot = 129.465538387893 | edyn = 252.394940805253 | ebond = 46.2442383203729 | eexcv = 0 | estk = -833.796913893486 | ehbond = -322.908127312397 | exstk = -138.979867089582 | ecoaxstk = 0 | edh = 29.7029792686163 | epot = -1219.73769070648 | etot = -967.342749901223
+318500  ekin = 152.722937162723 |  erot = 131.545299989307 | edyn = 284.268237152029 | ebond = 32.7413368277728 | eexcv = 0 | estk = -809.20184319371 | ehbond = -346.540652084177 | exstk = -134.604831880547 | ecoaxstk = 0 | edh = 28.9953150940764 | epot = -1228.61067523658 | etot = -944.342438084556
+318600  ekin = 131.743511859472 |  erot = 131.189223231743 | edyn = 262.932735091215 | ebond = 51.227906063548 | eexcv = 0 | estk = -829.715360575332 | ehbond = -344.751874539921 | exstk = -135.008175333821 | ecoaxstk = 0 | edh = 29.2329695743208 | epot = -1229.01453481121 | etot = -966.08179971999
+318700  ekin = 136.69711180441 |  erot = 124.65829517848 | edyn = 261.35540698289 | ebond = 31.8538542824634 | eexcv = 0 | estk = -833.589346143994 | ehbond = -316.409582892321 | exstk = -140.34017063523 | ecoaxstk = 0 | edh = 29.1220586737766 | epot = -1229.36318671531 | etot = -968.007779732416
+318800  ekin = 142.109947798411 |  erot = 139.507938189551 | edyn = 281.617885987961 | ebond = 41.613461558616 | eexcv = 0 | estk = -830.223754165395 | ehbond = -329.005175549379 | exstk = -132.434367016429 | ecoaxstk = 0 | edh = 29.3080326398377 | epot = -1220.74180253275 | etot = -939.123916544787
+318900  ekin = 144.341747098239 |  erot = 143.564671700181 | edyn = 287.90641879842 | ebond = 40.8553192737885 | eexcv = 0 | estk = -831.247792312305 | ehbond = -327.704981722917 | exstk = -134.895941333165 | ecoaxstk = 0 | edh = 28.9351239261322 | epot = -1224.05827216847 | etot = -936.151853370046
+319000  ekin = 133.865172405637 |  erot = 129.430887900579 | edyn = 263.296060306216 | ebond = 38.5242361759287 | eexcv = 0.124116797965606 | estk = -814.66590239582 | ehbond = -330.771805027279 | exstk = -145.502893800094 | ecoaxstk = 0 | edh = 28.8460250637755 | epot = -1223.44622318552 | etot = -960.150162879306
+319100  ekin = 122.650660068735 |  erot = 137.5905143612 | edyn = 260.241174429935 | ebond = 44.9734845762307 | eexcv = 0 | estk = -820.203863276999 | ehbond = -315.845483284024 | exstk = -134.276226231902 | ecoaxstk = 0 | edh = 29.2844838361513 | epot = -1196.06760438054 | etot = -935.826429950608
+319200  ekin = 128.238846778152 |  erot = 150.643930508557 | edyn = 278.882777286709 | ebond = 38.7200294540176 | eexcv = 0 | estk = -823.717899530176 | ehbond = -330.386709115184 | exstk = -147.911963619778 | ecoaxstk = 0 | edh = 29.0658712202394 | epot = -1234.23067159088 | etot = -955.347894304172
+319300  ekin = 132.1200376032 |  erot = 133.848082052037 | edyn = 265.968119655237 | ebond = 39.4333396937393 | eexcv = 0 | estk = -822.022079227186 | ehbond = -349.614667144527 | exstk = -134.651700171083 | ecoaxstk = 0 | edh = 29.6019756258636 | epot = -1237.25313122319 | etot = -971.285011567956
+319400  ekin = 114.253744625167 |  erot = 118.260475881109 | edyn = 232.514220506276 | ebond = 47.2923258212259 | eexcv = 0 | estk = -811.326260683778 | ehbond = -345.06161958886 | exstk = -141.937284010741 | ecoaxstk = 0 | edh = 29.5903015548247 | epot = -1221.44253690733 | etot = -988.928316401052
+319500  ekin = 129.980452728899 |  erot = 129.206350811084 | edyn = 259.186803539983 | ebond = 32.3977549483615 | eexcv = 0 | estk = -827.783090020499 | ehbond = -346.461757944547 | exstk = -149.705614594782 | ecoaxstk = 0 | edh = 29.543578228809 | epot = -1262.00912938266 | etot = -1002.82232584267
+319600  ekin = 127.923391221073 |  erot = 126.977870024765 | edyn = 254.901261245838 | ebond = 39.1987613402371 | eexcv = 0 | estk = -831.439364597398 | ehbond = -327.685079543123 | exstk = -143.639467726796 | ecoaxstk = 0 | edh = 30.2095560180496 | epot = -1233.35559450903 | etot = -978.454333263192
+319700  ekin = 119.280055192234 |  erot = 137.508712657647 | edyn = 256.788767849881 | ebond = 41.3140289183202 | eexcv = 0 | estk = -826.446396113707 | ehbond = -339.877693673226 | exstk = -140.986874152279 | ecoaxstk = 0 | edh = 30.4067446769298 | epot = -1235.59019034396 | etot = -978.801422494081
+319800  ekin = 128.675202502177 |  erot = 135.917313426449 | edyn = 264.592515928626 | ebond = 39.5577302705029 | eexcv = 0 | estk = -833.747617297258 | ehbond = -334.790493390342 | exstk = -137.302784999741 | ecoaxstk = 0 | edh = 30.2085776798583 | epot = -1236.07458773698 | etot = -971.482071808353
+319900  ekin = 126.08214300348 |  erot = 134.14711723691 | edyn = 260.22926024039 | ebond = 44.7056837457724 | eexcv = 0 | estk = -829.145227709201 | ehbond = -342.207291506167 | exstk = -139.585585000887 | ecoaxstk = 0 | edh = 29.7866649686353 | epot = -1236.44575550185 | etot = -976.216495261458
+320000  ekin = 124.789301427485 |  erot = 129.396661250443 | edyn = 254.185962677928 | ebond = 35.1928223095257 | eexcv = 0 | estk = -809.665945599562 | ehbond = -329.713113738688 | exstk = -142.977853534352 | ecoaxstk = 0 | edh = 29.7257753327608 | epot = -1217.43831523032 | etot = -963.252352552387
+320100  ekin = 126.521043015669 |  erot = 140.993232819496 | edyn = 267.514275835166 | ebond = 52.7337447351852 | eexcv = 0 | estk = -824.267655181477 | ehbond = -342.707700807741 | exstk = -136.776438172564 | ecoaxstk = 0 | edh = 28.8454643392617 | epot = -1222.17258508734 | etot = -954.65830925217
+320200  ekin = 134.559381459803 |  erot = 128.788126765922 | edyn = 263.347508225725 | ebond = 35.5006004654864 | eexcv = 0 | estk = -825.661541245172 | ehbond = -324.453624236173 | exstk = -147.545140542224 | ecoaxstk = 0 | edh = 29.0388342219143 | epot = -1233.12087133617 | etot = -969.773363110444
+320300  ekin = 129.256920484176 |  erot = 133.324752190589 | edyn = 262.581672674766 | ebond = 41.7221155730661 | eexcv = 0 | estk = -815.28269550891 | ehbond = -344.972543838067 | exstk = -138.5671047512 | ecoaxstk = 0 | edh = 29.1770203904182 | epot = -1227.92320813469 | etot = -965.341535459927
+320400  ekin = 142.243705249655 |  erot = 137.850252768998 | edyn = 280.093958018653 | ebond = 45.6232704877161 | eexcv = 0 | estk = -816.885339580948 | ehbond = -339.746865775593 | exstk = -137.842843824617 | ecoaxstk = 0 | edh = 29.2844178416767 | epot = -1219.56736085176 | etot = -939.473402833112
+320500  ekin = 154.24655489716 |  erot = 117.486259989685 | edyn = 271.732814886846 | ebond = 49.8211032641973 | eexcv = 0 | estk = -835.787636318429 | ehbond = -322.026891834724 | exstk = -146.052539369518 | ecoaxstk = 0 | edh = 29.2106185672418 | epot = -1224.83534569123 | etot = -953.102530804386
+320600  ekin = 118.862834804206 |  erot = 137.67061883504 | edyn = 256.533453639246 | ebond = 40.3890806524332 | eexcv = 0 | estk = -815.010644274116 | ehbond = -343.824557159671 | exstk = -140.766977498084 | ecoaxstk = 0 | edh = 29.2823390195987 | epot = -1229.93075925984 | etot = -973.397305620594
+320700  ekin = 134.667841877583 |  erot = 130.484758027328 | edyn = 265.152599904912 | ebond = 35.8135546342997 | eexcv = 0 | estk = -820.127155896616 | ehbond = -338.500152507719 | exstk = -148.138884041055 | ecoaxstk = 0 | edh = 29.2957857728695 | epot = -1241.65685203822 | etot = -976.504252133309
+320800  ekin = 141.248048952931 |  erot = 137.216697563885 | edyn = 278.464746516816 | ebond = 37.9808372459634 | eexcv = 0 | estk = -812.0449238369 | ehbond = -336.544503040207 | exstk = -145.117192488674 | ecoaxstk = 0 | edh = 29.0795873730186 | epot = -1226.6461947468 | etot = -948.181448229984
+320900  ekin = 129.008799102323 |  erot = 133.101166641761 | edyn = 262.109965744084 | ebond = 43.6578347356803 | eexcv = 0 | estk = -819.374890324876 | ehbond = -326.471546610655 | exstk = -150.970119620064 | ecoaxstk = 0 | edh = 28.9777985247091 | epot = -1224.18092329521 | etot = -962.070957551122
+321000  ekin = 143.257034710808 |  erot = 142.480282977863 | edyn = 285.737317688671 | ebond = 39.9299797833829 | eexcv = 0 | estk = -838.047836723671 | ehbond = -339.645824317755 | exstk = -142.21315292474 | ecoaxstk = 0 | edh = 28.9347337579587 | epot = -1251.04210042482 | etot = -965.304782736153
+321100  ekin = 123.503654161586 |  erot = 123.976583972465 | edyn = 247.480238134052 | ebond = 42.1964198969455 | eexcv = 0 | estk = -800.646022726856 | ehbond = -341.865091033307 | exstk = -141.401742385423 | ecoaxstk = 0 | edh = 28.892221306924 | epot = -1212.82421494172 | etot = -965.343976807665
+321200  ekin = 111.326645214665 |  erot = 142.169619197116 | edyn = 253.496264411781 | ebond = 37.7850946457684 | eexcv = 0 | estk = -823.977192248025 | ehbond = -325.80105389897 | exstk = -147.274520472138 | ecoaxstk = 0 | edh = 28.5943499329802 | epot = -1230.67332204038 | etot = -977.177057628604
+321300  ekin = 118.190456594798 |  erot = 145.176452217123 | edyn = 263.366908811921 | ebond = 38.7556660285539 | eexcv = 0 | estk = -813.300343537855 | ehbond = -333.418037624603 | exstk = -149.789821728815 | ecoaxstk = 0 | edh = 28.6480910171544 | epot = -1229.10444584556 | etot = -965.737537033644
+321400  ekin = 156.92773349518 |  erot = 133.358048747986 | edyn = 290.285782243166 | ebond = 37.2066180217383 | eexcv = 0 | estk = -830.115147535666 | ehbond = -336.945426979111 | exstk = -144.626278954137 | ecoaxstk = 0 | edh = 28.7788692944282 | epot = -1245.70136615275 | etot = -955.415583909582
+321500  ekin = 132.98908918162 |  erot = 123.582932506462 | edyn = 256.572021688082 | ebond = 35.1357386693848 | eexcv = 0 | estk = -844.330747060477 | ehbond = -330.13010977789 | exstk = -142.447478097466 | ecoaxstk = 0 | edh = 29.5807318210454 | epot = -1252.1918644454 | etot = -995.61984275732
+321600  ekin = 126.966606656993 |  erot = 137.340194004876 | edyn = 264.306800661869 | ebond = 39.4482270649381 | eexcv = 0 | estk = -834.719850462158 | ehbond = -346.188611425107 | exstk = -142.150092538234 | ecoaxstk = 0 | edh = 29.080944814112 | epot = -1254.52938254645 | etot = -990.222581884579
+321700  ekin = 134.499927172686 |  erot = 152.787119708845 | edyn = 287.287046881531 | ebond = 36.0747850857182 | eexcv = 0 | estk = -820.159548325051 | ehbond = -329.923235499005 | exstk = -138.69371794342 | ecoaxstk = 0 | edh = 28.7502681183155 | epot = -1223.95144856344 | etot = -936.664401681912
+321800  ekin = 145.56638388502 |  erot = 130.121446629125 | edyn = 275.687830514145 | ebond = 45.30783353403 | eexcv = 0 | estk = -821.97046285488 | ehbond = -322.460186181325 | exstk = -151.593896584638 | ecoaxstk = 0 | edh = 28.7770292910619 | epot = -1221.93968279575 | etot = -946.251852281605
+321900  ekin = 128.859292280655 |  erot = 129.343164063869 | edyn = 258.202456344524 | ebond = 51.460537742027 | eexcv = 0 | estk = -803.42871037712 | ehbond = -334.736693827335 | exstk = -139.124035997615 | ecoaxstk = 0 | edh = 29.3209481927433 | epot = -1196.5079542673 | etot = -938.305497922776
+322000  ekin = 134.220931913995 |  erot = 134.724366092354 | edyn = 268.945298006349 | ebond = 42.1489425473463 | eexcv = 0 | estk = -820.611207540851 | ehbond = -337.490828306939 | exstk = -149.978117318481 | ecoaxstk = 0 | edh = 29.3086210615434 | epot = -1236.62258955738 | etot = -967.677291551032
+322100  ekin = 132.623529601187 |  erot = 134.560392966499 | edyn = 267.183922567685 | ebond = 40.9056441068386 | eexcv = 0 | estk = -802.775570158554 | ehbond = -351.326374878952 | exstk = -141.977357997847 | ecoaxstk = 0 | edh = 28.9838884730228 | epot = -1226.18977045549 | etot = -959.005847887806
+322200  ekin = 137.100841815861 |  erot = 134.6900398271 | edyn = 271.790881642961 | ebond = 36.2837531852434 | eexcv = 0 | estk = -817.676356370305 | ehbond = -342.942918152349 | exstk = -146.125910409326 | ecoaxstk = 0 | edh = 28.9976014297342 | epot = -1241.463830317 | etot = -969.672948674042
+322300  ekin = 139.240077733514 |  erot = 134.284532936026 | edyn = 273.52461066954 | ebond = 41.1018265124243 | eexcv = 0 | estk = -824.198693496846 | ehbond = -329.211992480192 | exstk = -136.037709572832 | ecoaxstk = 0 | edh = 29.3417989389486 | epot = -1219.0047700985 | etot = -945.480159428958
+322400  ekin = 149.586344873223 |  erot = 136.45048924467 | edyn = 286.036834117893 | ebond = 42.2992328781685 | eexcv = 0 | estk = -815.061984922848 | ehbond = -361.722358621978 | exstk = -134.987503283256 | ecoaxstk = 0 | edh = 29.1572708813033 | epot = -1240.31534306861 | etot = -954.278508950718
+322500  ekin = 140.579158789932 |  erot = 152.350065655217 | edyn = 292.929224445149 | ebond = 43.4175867036876 | eexcv = 0 | estk = -801.914003263073 | ehbond = -331.431334244987 | exstk = -143.278216136979 | ecoaxstk = 0 | edh = 28.8959909071719 | epot = -1204.30997603418 | etot = -911.38075158903
+322600  ekin = 140.556010124351 |  erot = 149.128259115407 | edyn = 289.684269239758 | ebond = 41.8346034280108 | eexcv = 0 | estk = -811.470376038195 | ehbond = -322.696180368146 | exstk = -141.214842556055 | ecoaxstk = 0 | edh = 29.0282288635181 | epot = -1204.51856667087 | etot = -914.834297431109
+322700  ekin = 127.319102003081 |  erot = 130.003069350112 | edyn = 257.322171353193 | ebond = 50.6542583859977 | eexcv = 0 | estk = -811.319651118265 | ehbond = -337.282464664694 | exstk = -149.31707064158 | ecoaxstk = 0 | edh = 29.2231494447886 | epot = -1218.04177859375 | etot = -960.71960724056
+322800  ekin = 131.720680110324 |  erot = 134.394178333261 | edyn = 266.114858443584 | ebond = 38.2253047529003 | eexcv = 0 | estk = -822.258519726054 | ehbond = -345.19854994272 | exstk = -153.477528364527 | ecoaxstk = 0 | edh = 28.5479370751868 | epot = -1254.16135620521 | etot = -988.046497761629
+322900  ekin = 123.215727772241 |  erot = 122.39781978738 | edyn = 245.613547559621 | ebond = 43.7018221521065 | eexcv = 0 | estk = -819.33168000628 | ehbond = -349.525543568228 | exstk = -147.73596724354 | ecoaxstk = 0 | edh = 28.6226765742296 | epot = -1244.26869209171 | etot = -998.655144532091
+323000  ekin = 135.215150012373 |  erot = 139.764701439093 | edyn = 274.979851451466 | ebond = 35.438932882341 | eexcv = 0 | estk = -810.882250600449 | ehbond = -334.045229397869 | exstk = -151.280027230776 | ecoaxstk = 0 | edh = 28.66122863651 | epot = -1232.10734571024 | etot = -957.127494258776
+323100  ekin = 137.637560796712 |  erot = 143.899724125469 | edyn = 281.53728492218 | ebond = 48.5321205215141 | eexcv = 0 | estk = -794.205116571082 | ehbond = -334.120504966927 | exstk = -144.047970154265 | ecoaxstk = 0 | edh = 28.9953712439605 | epot = -1194.8460999268 | etot = -913.30881500462
+323200  ekin = 131.805048879514 |  erot = 138.364553227683 | edyn = 270.169602107197 | ebond = 47.7549445839239 | eexcv = 0 | estk = -823.897081116699 | ehbond = -331.281653006595 | exstk = -145.460938021517 | ecoaxstk = 0 | edh = 29.4924773320009 | epot = -1223.39225022889 | etot = -953.222648121689
+323300  ekin = 132.048719934206 |  erot = 131.466924754154 | edyn = 263.51564468836 | ebond = 39.0234693983033 | eexcv = 0 | estk = -802.184485239165 | ehbond = -341.979560170511 | exstk = -142.00557385381 | ecoaxstk = 0 | edh = 29.8080369868613 | epot = -1217.33811287832 | etot = -953.822468189961
+323400  ekin = 132.472939246375 |  erot = 115.872413031973 | edyn = 248.345352278347 | ebond = 36.4370179907137 | eexcv = 0 | estk = -830.601380701216 | ehbond = -324.333019319625 | exstk = -139.256379194439 | ecoaxstk = 0 | edh = 30.1616252577107 | epot = -1227.59213596686 | etot = -979.246783688509
+323500  ekin = 128.107352603458 |  erot = 118.249844130026 | edyn = 246.357196733484 | ebond = 47.7048074024133 | eexcv = 0 | estk = -821.560871711136 | ehbond = -333.028972352656 | exstk = -146.709570513334 | ecoaxstk = 0 | edh = 30.2692767310019 | epot = -1223.32533044371 | etot = -976.968133710227
+323600  ekin = 131.894924207804 |  erot = 117.757183966826 | edyn = 249.65210817463 | ebond = 47.0449471441972 | eexcv = 0 | estk = -823.61156905598 | ehbond = -347.969398430945 | exstk = -148.070971356078 | ecoaxstk = 0 | edh = 29.3028844878755 | epot = -1243.30410721093 | etot = -993.651999036301
+323700  ekin = 121.421378759409 |  erot = 133.833811407021 | edyn = 255.25519016643 | ebond = 38.0483413633316 | eexcv = 0 | estk = -818.498040030973 | ehbond = -349.467474896841 | exstk = -146.700008343678 | ecoaxstk = 0 | edh = 29.2550217853308 | epot = -1247.36216012283 | etot = -992.1069699564
+323800  ekin = 137.928060992358 |  erot = 123.516085011219 | edyn = 261.444146003577 | ebond = 40.8895528212925 | eexcv = 0.354206183820533 | estk = -825.501141754678 | ehbond = -342.295112197222 | exstk = -140.8195586706 | ecoaxstk = 0 | edh = 29.3128272013945 | epot = -1238.05922641599 | etot = -976.615080412416
+323900  ekin = 121.80067925194 |  erot = 134.946413548757 | edyn = 256.747092800697 | ebond = 42.77684645967 | eexcv = 0 | estk = -821.092934334918 | ehbond = -339.098124092589 | exstk = -147.488576270581 | ecoaxstk = 0 | edh = 28.9843026350915 | epot = -1235.91848560333 | etot = -979.17139280263
+324000  ekin = 107.083952937363 |  erot = 124.001793896675 | edyn = 231.085746834038 | ebond = 48.5960732918389 | eexcv = 0 | estk = -816.032962413465 | ehbond = -343.276746136916 | exstk = -143.263814620065 | ecoaxstk = 0 | edh = 28.8705227683768 | epot = -1225.10692711023 | etot = -994.021180276192
+324100  ekin = 125.775362479408 |  erot = 130.634248119677 | edyn = 256.409610599085 | ebond = 45.7348093076179 | eexcv = 0 | estk = -835.302212416672 | ehbond = -332.652733661296 | exstk = -143.517977874981 | ecoaxstk = 0 | edh = 29.5638000386371 | epot = -1236.17431460669 | etot = -979.76470400761
+324200  ekin = 113.506758488924 |  erot = 137.36059915509 | edyn = 250.867357644013 | ebond = 32.7050433059138 | eexcv = 0 | estk = -807.848836928816 | ehbond = -319.302805790236 | exstk = -142.571415658266 | ecoaxstk = 0 | edh = 29.3126098736777 | epot = -1207.70540519773 | etot = -956.838047553713
+324300  ekin = 139.47460435893 |  erot = 137.640154182802 | edyn = 277.114758541732 | ebond = 43.0220296393459 | eexcv = 0 | estk = -827.864333381299 | ehbond = -334.843664692709 | exstk = -138.074144212273 | ecoaxstk = 0 | edh = 29.7552064275775 | epot = -1228.00490621936 | etot = -950.890147677626
+324400  ekin = 135.338445483843 |  erot = 137.40579795563 | edyn = 272.744243439473 | ebond = 38.8155235195136 | eexcv = 0 | estk = -825.490477881777 | ehbond = -321.758126404561 | exstk = -137.782471021609 | ecoaxstk = 0 | edh = 30.2365323301158 | epot = -1215.97901945832 | etot = -943.234776018844
+324500  ekin = 139.437497210118 |  erot = 140.591057609392 | edyn = 280.02855481951 | ebond = 39.3814719317702 | eexcv = 0 | estk = -817.925891339686 | ehbond = -329.156201080264 | exstk = -143.805693440098 | ecoaxstk = 0 | edh = 29.769695766736 | epot = -1221.73661816154 | etot = -941.708063342031
+324600  ekin = 135.615293346504 |  erot = 141.022385496212 | edyn = 276.637678842716 | ebond = 47.4619691709424 | eexcv = 0 | estk = -830.283747780795 | ehbond = -318.000851675613 | exstk = -138.336598888005 | ecoaxstk = 0 | edh = 30.1914038283904 | epot = -1208.96782534508 | etot = -932.330146502364
+324700  ekin = 137.59431468738 |  erot = 117.341399640302 | edyn = 254.935714327682 | ebond = 49.7351535145989 | eexcv = 0 | estk = -818.142821858334 | ehbond = -328.405092291811 | exstk = -136.836319344003 | ecoaxstk = 0 | edh = 30.1778194615148 | epot = -1203.47126051804 | etot = -948.535546190353
+324800  ekin = 139.377645768946 |  erot = 133.092686250674 | edyn = 272.470332019621 | ebond = 42.8541355813148 | eexcv = 0 | estk = -813.293411037968 | ehbond = -325.935604339777 | exstk = -136.668615124302 | ecoaxstk = 0 | edh = 29.984811614145 | epot = -1203.05868330659 | etot = -930.588351286967
+324900  ekin = 144.928414607348 |  erot = 124.799403270852 | edyn = 269.7278178782 | ebond = 47.8078646039404 | eexcv = 0 | estk = -826.698278356389 | ehbond = -337.519263434848 | exstk = -141.781450265576 | ecoaxstk = 0 | edh = 29.4523298655177 | epot = -1228.73879758736 | etot = -959.010979709155
+325000  ekin = 149.163083997159 |  erot = 136.249519177619 | edyn = 285.412603174778 | ebond = 44.9298711122107 | eexcv = 0 | estk = -812.156563869793 | ehbond = -327.993933951985 | exstk = -138.268826780889 | ecoaxstk = 0 | edh = 28.7235981453745 | epot = -1204.76585534508 | etot = -919.353252170304
+325100  ekin = 143.770828193954 |  erot = 137.275243979726 | edyn = 281.04607217368 | ebond = 40.3148801906586 | eexcv = 0 | estk = -814.6530622881 | ehbond = -323.330513520708 | exstk = -146.933451153949 | ecoaxstk = 0 | edh = 28.853725090819 | epot = -1215.74842168128 | etot = -934.702349507599
+325200  ekin = 149.071294792912 |  erot = 143.078090269053 | edyn = 292.149385061965 | ebond = 37.4979539230506 | eexcv = 0 | estk = -809.058682123371 | ehbond = -332.229500199642 | exstk = -145.584993264265 | ecoaxstk = 0 | edh = 29.0789987316811 | epot = -1220.29622293255 | etot = -928.146837870581
+325300  ekin = 144.023012675749 |  erot = 124.22202331863 | edyn = 268.245035994379 | ebond = 46.5190892590627 | eexcv = 0 | estk = -801.42634648089 | ehbond = -340.952549202551 | exstk = -148.879648245625 | ecoaxstk = 0 | edh = 28.6351749870841 | epot = -1216.10427968292 | etot = -947.85924368854
+325400  ekin = 131.628522422349 |  erot = 133.875352936935 | edyn = 265.503875359284 | ebond = 41.5998057457561 | eexcv = 0 | estk = -825.756870647562 | ehbond = -322.937356633953 | exstk = -141.320377006156 | ecoaxstk = 0 | edh = 28.7739071357507 | epot = -1219.64089140616 | etot = -954.13701604688
+325500  ekin = 125.40293783233 |  erot = 124.437802378157 | edyn = 249.840740210487 | ebond = 38.2372127589299 | eexcv = 0 | estk = -815.211231303664 | ehbond = -327.493593999556 | exstk = -154.937532122741 | ecoaxstk = 0 | edh = 28.1093468069612 | epot = -1231.29579786007 | etot = -981.455057649582
+325600  ekin = 119.156722008023 |  erot = 128.912691003419 | edyn = 248.069413011443 | ebond = 45.0092258520846 | eexcv = 0 | estk = -810.564494903281 | ehbond = -335.810180301128 | exstk = -157.895643723981 | ecoaxstk = 0 | edh = 28.2565799285834 | epot = -1231.00451314772 | etot = -982.935100136278
+325700  ekin = 132.645296075567 |  erot = 135.423561556584 | edyn = 268.068857632152 | ebond = 54.5546653762013 | eexcv = 0 | estk = -827.316698986209 | ehbond = -321.161168029218 | exstk = -149.682789754415 | ecoaxstk = 0 | edh = 29.1033052876692 | epot = -1214.50268610597 | etot = -946.43382847382
+325800  ekin = 130.952491453749 |  erot = 129.594772512014 | edyn = 260.547263965762 | ebond = 43.7417935520906 | eexcv = 0 | estk = -829.390253693021 | ehbond = -326.715698144824 | exstk = -139.881637555152 | ecoaxstk = 0 | edh = 29.4780269918738 | epot = -1222.76776884903 | etot = -962.220504883271
+325900  ekin = 140.541004645317 |  erot = 135.154917022835 | edyn = 275.695921668153 | ebond = 48.0044408930573 | eexcv = 0 | estk = -839.735631679087 | ehbond = -339.706079445162 | exstk = -148.35415316785 | ecoaxstk = 0 | edh = 28.9970611303226 | epot = -1250.79436226872 | etot = -975.098440600566
+326000  ekin = 131.915910620936 |  erot = 143.733380857313 | edyn = 275.649291478249 | ebond = 39.6739427357818 | eexcv = 0 | estk = -820.263639676717 | ehbond = -315.555222871037 | exstk = -143.945690171451 | ecoaxstk = 0 | edh = 29.1591997928732 | epot = -1210.93141019055 | etot = -935.2821187123
+326100  ekin = 146.855447569452 |  erot = 133.89086729171 | edyn = 280.746314861162 | ebond = 44.8380817216293 | eexcv = 0 | estk = -819.551773405938 | ehbond = -317.446754643597 | exstk = -136.888744943015 | ecoaxstk = 0 | edh = 29.6901097165393 | epot = -1199.35908155438 | etot = -918.612766693219
+326200  ekin = 134.029089679124 |  erot = 140.611450161574 | edyn = 274.640539840698 | ebond = 43.3124862493207 | eexcv = 0 | estk = -828.301933174926 | ehbond = -324.327077510889 | exstk = -143.973852937482 | ecoaxstk = 0 | edh = 29.4648454165173 | epot = -1223.82553195746 | etot = -949.184992116761
+326300  ekin = 127.35670009777 |  erot = 133.514773676865 | edyn = 260.871473774635 | ebond = 39.0088994569828 | eexcv = 0 | estk = -820.406852112576 | ehbond = -335.501166032097 | exstk = -140.547924354762 | ecoaxstk = 0 | edh = 29.054223000504 | epot = -1228.39282004195 | etot = -967.521346267314
+326400  ekin = 145.112046033965 |  erot = 120.266637078913 | edyn = 265.378683112877 | ebond = 40.5676517038836 | eexcv = 0 | estk = -822.679593075567 | ehbond = -331.118080012282 | exstk = -144.265309428792 | ecoaxstk = 0 | edh = 29.1282254102771 | epot = -1228.36710540248 | etot = -962.988422289604
+326500  ekin = 131.796807516042 |  erot = 123.97492740731 | edyn = 255.771734923352 | ebond = 44.7570526323213 | eexcv = 0 | estk = -822.603555652087 | ehbond = -323.577707594807 | exstk = -137.516142120179 | ecoaxstk = 0 | edh = 29.2527378581351 | epot = -1209.68761487662 | etot = -953.915879953264
+326600  ekin = 130.108156014293 |  erot = 132.741086303996 | edyn = 262.849242318289 | ebond = 44.4151297327412 | eexcv = 0 | estk = -829.272469362795 | ehbond = -331.141892700689 | exstk = -132.437825859202 | ecoaxstk = 0 | edh = 29.9103837212686 | epot = -1218.52667446868 | etot = -955.677432150387
+326700  ekin = 122.139150390159 |  erot = 127.224998203524 | edyn = 249.364148593683 | ebond = 55.6859902089611 | eexcv = 0 | estk = -825.548883705236 | ehbond = -317.671009456833 | exstk = -141.915741864346 | ecoaxstk = 0 | edh = 30.1917343237271 | epot = -1199.25791049373 | etot = -949.893761900043
+326800  ekin = 122.767938950169 |  erot = 130.417308416717 | edyn = 253.185247366887 | ebond = 47.1040826276346 | eexcv = 0 | estk = -825.5004418754 | ehbond = -331.382420147988 | exstk = -139.983447649189 | ecoaxstk = 0 | edh = 29.9410869989511 | epot = -1219.82114004599 | etot = -966.635892679105
+326900  ekin = 129.483367468702 |  erot = 137.115595663384 | edyn = 266.598963132086 | ebond = 39.9808066701853 | eexcv = 0 | estk = -836.236942481634 | ehbond = -339.794709556004 | exstk = -141.563347709192 | ecoaxstk = 0 | edh = 29.7826670936174 | epot = -1247.83152598303 | etot = -981.232562850942
+327000  ekin = 136.300385292502 |  erot = 134.537346676069 | edyn = 270.837731968571 | ebond = 35.4125561148433 | eexcv = 0 | estk = -816.320442056208 | ehbond = -345.587711508802 | exstk = -134.376490499464 | ecoaxstk = 0 | edh = 29.8892474985789 | epot = -1230.98284045105 | etot = -960.14510848248
+327100  ekin = 125.022755339369 |  erot = 131.274369113089 | edyn = 256.297124452458 | ebond = 40.5397112756996 | eexcv = 0 | estk = -808.146291443877 | ehbond = -342.596851338552 | exstk = -136.716914453831 | ecoaxstk = 0 | edh = 29.7382835847717 | epot = -1217.18206237579 | etot = -960.884937923331
+327200  ekin = 144.087073978507 |  erot = 118.957358516658 | edyn = 263.044432495165 | ebond = 46.6450184282531 | eexcv = 0 | estk = -810.317428394522 | ehbond = -332.748609094568 | exstk = -144.594421672534 | ecoaxstk = 0 | edh = 30.215940537376 | epot = -1210.79950019599 | etot = -947.75506770083
+327300  ekin = 150.405573086364 |  erot = 145.529831808877 | edyn = 295.935404895241 | ebond = 31.2436597160784 | eexcv = 0 | estk = -812.707401784922 | ehbond = -333.898731795302 | exstk = -149.720783157737 | ecoaxstk = 0 | edh = 30.3301761333844 | epot = -1234.7530808885 | etot = -938.817675993257
+327400  ekin = 133.450983179581 |  erot = 122.656373785174 | edyn = 256.107356964755 | ebond = 41.111518242939 | eexcv = 0 | estk = -818.031850192913 | ehbond = -312.333730603084 | exstk = -153.347520767357 | ecoaxstk = 0 | edh = 29.8081420363712 | epot = -1212.79344128404 | etot = -956.686084319289
+327500  ekin = 144.181336481554 |  erot = 132.043426645422 | edyn = 276.224763126975 | ebond = 43.5106710585384 | eexcv = 0 | estk = -819.170671879328 | ehbond = -348.486755427256 | exstk = -150.792953060846 | ecoaxstk = 0 | edh = 29.3387191830443 | epot = -1245.60099012585 | etot = -969.376226998872
+327600  ekin = 129.655527032915 |  erot = 130.663912215885 | edyn = 260.319439248799 | ebond = 44.9665563896544 | eexcv = 0 | estk = -812.904450367692 | ehbond = -356.456641792153 | exstk = -146.471669077049 | ecoaxstk = 0 | edh = 29.1947531329795 | epot = -1241.67145171426 | etot = -981.35201246546
+327700  ekin = 139.558687277707 |  erot = 143.441741890304 | edyn = 283.00042916801 | ebond = 35.6744678221037 | eexcv = 0 | estk = -815.395902625216 | ehbond = -339.166062633727 | exstk = -154.681301145264 | ecoaxstk = 0 | edh = 29.0844967409538 | epot = -1244.48430184115 | etot = -961.483872673139
+327800  ekin = 136.49094588005 |  erot = 131.916464506794 | edyn = 268.407410386844 | ebond = 37.3484336423449 | eexcv = 0 | estk = -808.866856345701 | ehbond = -348.094858875056 | exstk = -144.3495620529 | ecoaxstk = 0 | edh = 29.1400423976609 | epot = -1234.82280123365 | etot = -966.415390846806
+327900  ekin = 124.438978464361 |  erot = 151.207790173447 | edyn = 275.646768637808 | ebond = 38.9806361638923 | eexcv = 0 | estk = -812.23699755506 | ehbond = -338.589151491288 | exstk = -138.192187462274 | ecoaxstk = 0 | edh = 29.1803504372511 | epot = -1220.85734990748 | etot = -945.21058126967
+328000  ekin = 136.662243323194 |  erot = 140.466748578573 | edyn = 277.128991901767 | ebond = 39.868603444639 | eexcv = 0 | estk = -824.339937273689 | ehbond = -312.386699434374 | exstk = -138.182926881039 | ecoaxstk = 0 | edh = 28.9535040889531 | epot = -1206.08745605551 | etot = -928.958464153744
+328100  ekin = 142.252626341977 |  erot = 136.603742353794 | edyn = 278.856368695772 | ebond = 36.5591754967956 | eexcv = 0 | estk = -826.937820483199 | ehbond = -328.794308012422 | exstk = -136.753358603919 | ecoaxstk = 0 | edh = 28.8926898651777 | epot = -1227.03362173757 | etot = -948.177253041795
+328200  ekin = 136.156985381232 |  erot = 137.061261563871 | edyn = 273.218246945103 | ebond = 42.3111606076935 | eexcv = 0 | estk = -807.247308663081 | ehbond = -329.523739925136 | exstk = -142.263423788419 | ecoaxstk = 0 | edh = 28.3173476907957 | epot = -1208.40596407815 | etot = -935.187717133043
+328300  ekin = 146.811459983053 |  erot = 136.959669450898 | edyn = 283.771129433951 | ebond = 39.8101519481216 | eexcv = 0 | estk = -819.364229517932 | ehbond = -319.748390679656 | exstk = -154.063285120178 | ecoaxstk = 0 | edh = 28.1112257338306 | epot = -1225.25452763581 | etot = -941.483398201864
+328400  ekin = 133.208112680974 |  erot = 127.381767714979 | edyn = 260.589880395953 | ebond = 38.4544100892885 | eexcv = 0 | estk = -824.122843225063 | ehbond = -331.545390499385 | exstk = -147.28506827033 | ecoaxstk = 0 | edh = 28.6690640852812 | epot = -1235.82982782021 | etot = -975.239947424256
+328500  ekin = 137.514415636718 |  erot = 151.21629023341 | edyn = 288.730705870128 | ebond = 48.624008350835 | eexcv = 0 | estk = -818.133076873989 | ehbond = -352.428539835567 | exstk = -145.870365703877 | ecoaxstk = 0 | edh = 28.5342571357094 | epot = -1239.27371692689 | etot = -950.543011056761
+328600  ekin = 133.631139933535 |  erot = 138.908970233515 | edyn = 272.54011016705 | ebond = 40.7664702794167 | eexcv = 0 | estk = -810.584472491112 | ehbond = -351.650301509681 | exstk = -149.430932958072 | ecoaxstk = 0 | edh = 28.4243336100669 | epot = -1242.47490306938 | etot = -969.934792902332
+328700  ekin = 110.78423052924 |  erot = 134.916133065209 | edyn = 245.70036359445 | ebond = 40.4498752211677 | eexcv = 0 | estk = -815.929660105562 | ehbond = -328.194132590635 | exstk = -147.695032954973 | ecoaxstk = 0 | edh = 28.550839813543 | epot = -1222.81811061646 | etot = -977.11774702201
+328800  ekin = 134.416773992259 |  erot = 140.387128494529 | edyn = 274.803902486788 | ebond = 38.0380494869519 | eexcv = 0 | estk = -829.974862454523 | ehbond = -327.396288878955 | exstk = -150.282744040309 | ecoaxstk = 0 | edh = 28.6102466219696 | epot = -1241.00559926486 | etot = -966.201696778077
+328900  ekin = 129.77260707724 |  erot = 127.977984412547 | edyn = 257.750591489788 | ebond = 43.8224765260832 | eexcv = 0 | estk = -824.972879428664 | ehbond = -318.82184815176 | exstk = -156.83424346634 | ecoaxstk = 0 | edh = 28.6870369149068 | epot = -1228.11945760577 | etot = -970.368866115986
+329000  ekin = 133.818948814149 |  erot = 129.528360927509 | edyn = 263.347309741658 | ebond = 35.3567967732647 | eexcv = 0 | estk = -835.173166432558 | ehbond = -322.982748141247 | exstk = -149.800404581245 | ecoaxstk = 0 | edh = 28.8467565358185 | epot = -1243.75276584597 | etot = -980.40545610431
+329100  ekin = 133.750603859051 |  erot = 132.369029457837 | edyn = 266.119633316888 | ebond = 47.6923124469522 | eexcv = 0 | estk = -830.446049937371 | ehbond = -345.601519544762 | exstk = -140.447295377011 | ecoaxstk = 0 | edh = 28.8572437795108 | epot = -1239.94530863268 | etot = -973.825675315792
+329200  ekin = 128.26726315983 |  erot = 123.383307643808 | edyn = 251.650570803638 | ebond = 44.0554940515248 | eexcv = 0 | estk = -825.974376960085 | ehbond = -332.182936172954 | exstk = -142.986340471975 | ecoaxstk = 0 | edh = 28.8232348529082 | epot = -1228.26492470058 | etot = -976.614353896942
+329300  ekin = 126.64602763706 |  erot = 133.64056300281 | edyn = 260.28659063987 | ebond = 44.7333220352191 | eexcv = 0 | estk = -820.205234752642 | ehbond = -343.520947622837 | exstk = -149.270662767873 | ecoaxstk = 0 | edh = 28.5400178450656 | epot = -1239.72350526307 | etot = -979.436914623197
+329400  ekin = 125.643902497505 |  erot = 131.108068236882 | edyn = 256.751970734387 | ebond = 35.4009242292612 | eexcv = 0 | estk = -819.328252495755 | ehbond = -348.668672882878 | exstk = -140.428664458958 | ecoaxstk = 0 | edh = 28.5726434751728 | epot = -1244.45202213316 | etot = -987.70005139877
+329500  ekin = 127.980594458196 |  erot = 139.802519266905 | edyn = 267.783113725101 | ebond = 48.5905805285253 | eexcv = 0 | estk = -818.781150145017 | ehbond = -350.22678462966 | exstk = -140.752183642105 | ecoaxstk = 0 | edh = 28.3039957634189 | epot = -1232.86554212484 | etot = -965.082428399737
+329600  ekin = 134.772521991357 |  erot = 131.375041395509 | edyn = 266.147563386866 | ebond = 40.9738022341082 | eexcv = 0 | estk = -812.117119502948 | ehbond = -329.691230236441 | exstk = -148.836131474936 | ecoaxstk = 0 | edh = 28.2530939091089 | epot = -1221.41758507111 | etot = -955.270021684242
+329700  ekin = 133.293766171906 |  erot = 142.273377171963 | edyn = 275.567143343869 | ebond = 54.1717981408341 | eexcv = 0 | estk = -831.483264227179 | ehbond = -335.505376234221 | exstk = -153.428826994202 | ecoaxstk = 0 | edh = 28.1282914821213 | epot = -1238.11737783265 | etot = -962.550234488778
+329800  ekin = 129.536693607206 |  erot = 128.82741217445 | edyn = 258.364105781657 | ebond = 41.4663426300378 | eexcv = 0 | estk = -827.51434464877 | ehbond = -343.115823153151 | exstk = -139.606789951023 | ecoaxstk = 0 | edh = 28.7106580319973 | epot = -1240.05995709091 | etot = -981.695851309252
+329900  ekin = 136.548349993617 |  erot = 135.542546280101 | edyn = 272.090896273718 | ebond = 30.5804275565958 | eexcv = 0 | estk = -809.311811730098 | ehbond = -347.411711588815 | exstk = -157.14365558728 | ecoaxstk = 0 | edh = 28.0666394527122 | epot = -1255.22011189689 | etot = -983.129215623168
+330000  ekin = 128.890225446474 |  erot = 142.675906057104 | edyn = 271.566131503579 | ebond = 41.1704840157001 | eexcv = 0 | estk = -816.83169864206 | ehbond = -337.931527670372 | exstk = -160.295548240429 | ecoaxstk = 0 | edh = 28.3269727673568 | epot = -1245.5613177698 | etot = -973.995186266226
+330100  ekin = 129.877150619428 |  erot = 136.701577364572 | edyn = 266.578727984 | ebond = 43.7930346296828 | eexcv = 0 | estk = -807.84774745518 | ehbond = -345.459285106473 | exstk = -149.490027960421 | ecoaxstk = 0 | edh = 28.4991967323859 | epot = -1230.50482916 | etot = -963.926101176005
+330200  ekin = 126.555159572988 |  erot = 125.414939061223 | edyn = 251.970098634212 | ebond = 47.525744580853 | eexcv = 0 | estk = -809.535295535569 | ehbond = -345.836972285152 | exstk = -150.419667007869 | ecoaxstk = 0 | edh = 28.5453256852206 | epot = -1229.72086456252 | etot = -977.750765928305
+330300  ekin = 121.09813158981 |  erot = 126.986402185042 | edyn = 248.084533774852 | ebond = 45.3376554770082 | eexcv = 0 | estk = -819.69864139281 | ehbond = -330.147016918299 | exstk = -146.862345830538 | ecoaxstk = 0 | edh = 28.3771277353377 | epot = -1222.9932209293 | etot = -974.908687154449
+330400  ekin = 137.865170967426 |  erot = 132.805317072339 | edyn = 270.670488039766 | ebond = 40.3837215679908 | eexcv = 0 | estk = -811.070172824221 | ehbond = -329.55252609532 | exstk = -155.722827411169 | ecoaxstk = 0 | edh = 28.1544652279585 | epot = -1227.80733953476 | etot = -957.136851494995
+330500  ekin = 135.882000515669 |  erot = 151.082342899804 | edyn = 286.964343415473 | ebond = 35.8838463798764 | eexcv = 0 | estk = -811.803121065496 | ehbond = -332.704964136932 | exstk = -147.549294523127 | ecoaxstk = 0 | edh = 27.9602894336148 | epot = -1228.21324391206 | etot = -941.248900496591
+330600  ekin = 146.32116041777 |  erot = 132.060399847131 | edyn = 278.381560264901 | ebond = 42.3591516124128 | eexcv = 0 | estk = -811.862210217254 | ehbond = -329.694891143081 | exstk = -148.127987811553 | ecoaxstk = 0 | edh = 28.3602373538109 | epot = -1218.96570020566 | etot = -940.584139940763
+330700  ekin = 149.193104647169 |  erot = 137.017207379268 | edyn = 286.210312026438 | ebond = 34.0055485080651 | eexcv = 0 | estk = -790.250157515752 | ehbond = -349.119677200333 | exstk = -154.63872576673 | ecoaxstk = 0 | edh = 27.8637941212831 | epot = -1232.13921785347 | etot = -945.928905827029
+330800  ekin = 132.224063018732 |  erot = 145.10623474274 | edyn = 277.330297761472 | ebond = 41.5272884907468 | eexcv = 0 | estk = -798.299292877367 | ehbond = -342.537781060407 | exstk = -145.713630190879 | ecoaxstk = 0 | edh = 27.8684834448413 | epot = -1217.15493219307 | etot = -939.824634431594
+330900  ekin = 125.819697128529 |  erot = 127.549463540376 | edyn = 253.369160668905 | ebond = 43.5435352384633 | eexcv = 0 | estk = -800.455259242625 | ehbond = -335.067880100663 | exstk = -151.557182809531 | ecoaxstk = 0 | edh = 27.8925570106472 | epot = -1215.64422990371 | etot = -962.275069234804
+331000  ekin = 132.555007736476 |  erot = 132.381999951397 | edyn = 264.937007687873 | ebond = 38.3265808845674 | eexcv = 0 | estk = -805.006028122976 | ehbond = -328.394141014553 | exstk = -149.529280150496 | ecoaxstk = 0 | edh = 27.9403316593734 | epot = -1216.66253674408 | etot = -951.72552905621
+331100  ekin = 130.389483184963 |  erot = 143.483755431462 | edyn = 273.873238616425 | ebond = 40.2970662104739 | eexcv = 0 | estk = -821.203522264126 | ehbond = -337.817081770619 | exstk = -140.989317903705 | ecoaxstk = 0 | edh = 28.4738649238977 | epot = -1231.23899080408 | etot = -957.365752187653
+331200  ekin = 135.087107540514 |  erot = 137.920550737679 | edyn = 273.007658278193 | ebond = 41.7632121812722 | eexcv = 0 | estk = -822.530077838899 | ehbond = -336.465389856964 | exstk = -143.120951581639 | ecoaxstk = 0 | edh = 28.8892497172339 | epot = -1231.463957379 | etot = -958.456299100803
+331300  ekin = 123.614990242997 |  erot = 130.772932216905 | edyn = 254.387922459902 | ebond = 39.7279627194995 | eexcv = 0 | estk = -830.793244601591 | ehbond = -326.259285501391 | exstk = -142.588833458263 | ecoaxstk = 0 | edh = 29.2977066234969 | epot = -1230.61569421825 | etot = -976.227771758347
+331400  ekin = 130.294468253811 |  erot = 130.767125489439 | edyn = 261.06159374325 | ebond = 40.9755798876328 | eexcv = 0 | estk = -831.453529385849 | ehbond = -325.285118525303 | exstk = -145.926191681779 | ecoaxstk = 0 | edh = 29.4820701997054 | epot = -1232.20718950559 | etot = -971.145595762343
+331500  ekin = 112.248190422045 |  erot = 137.257506535049 | edyn = 249.505696957094 | ebond = 37.6180760833668 | eexcv = 0 | estk = -823.675593432246 | ehbond = -324.386973943008 | exstk = -147.671179241905 | ecoaxstk = 0 | edh = 29.9736584622757 | epot = -1228.14201207152 | etot = -978.636315114422
+331600  ekin = 126.74936441016 |  erot = 113.970050509235 | edyn = 240.719414919394 | ebond = 46.4681741781788 | eexcv = 0 | estk = -822.652551830944 | ehbond = -345.586426830278 | exstk = -139.676786960139 | ecoaxstk = 0 | edh = 29.3895890648353 | epot = -1232.05800237835 | etot = -991.338587458952
+331700  ekin = 129.975129847386 |  erot = 113.902347926222 | edyn = 243.877477773608 | ebond = 41.8581930461285 | eexcv = 0 | estk = -834.602002310424 | ehbond = -341.061872999572 | exstk = -150.058435099297 | ecoaxstk = 0 | edh = 28.822770390061 | epot = -1255.0413469731 | etot = -1011.1638691995
+331800  ekin = 122.688162678878 |  erot = 131.971729183984 | edyn = 254.659891862862 | ebond = 40.6092017065375 | eexcv = 0 | estk = -815.950244759175 | ehbond = -347.876340822678 | exstk = -149.326128299734 | ecoaxstk = 0 | edh = 28.2431955625774 | epot = -1244.30031661247 | etot = -989.640424749609
+331900  ekin = 120.605960960713 |  erot = 131.346360299506 | edyn = 251.952321260219 | ebond = 41.7110851841608 | eexcv = 0 | estk = -830.719911223048 | ehbond = -337.980510543142 | exstk = -155.921585303398 | ecoaxstk = 0 | edh = 28.1472030843965 | epot = -1254.76371880103 | etot = -1002.81139754081
+332000  ekin = 109.55958060849 |  erot = 120.418488577236 | edyn = 229.978069185726 | ebond = 39.5670207434861 | eexcv = 0 | estk = -825.579574122184 | ehbond = -353.423792452044 | exstk = -150.517263485033 | ecoaxstk = 0 | edh = 28.1137121495176 | epot = -1261.83989716626 | etot = -1031.86182798053
+332100  ekin = 113.409242979099 |  erot = 116.496679436127 | edyn = 229.905922415225 | ebond = 37.7220118737467 | eexcv = 0 | estk = -817.292801197675 | ehbond = -331.467216658026 | exstk = -156.890305048826 | ecoaxstk = 0 | edh = 28.1502499408421 | epot = -1239.77806108994 | etot = -1009.87213867471
+332200  ekin = 110.154313420545 |  erot = 126.724079446432 | edyn = 236.878392866978 | ebond = 32.4642061090524 | eexcv = 0 | estk = -830.411300790133 | ehbond = -339.808497813321 | exstk = -153.763329377488 | ecoaxstk = 0 | edh = 28.032569145733 | epot = -1263.48635272616 | etot = -1026.60795985918
+332300  ekin = 114.967797738472 |  erot = 130.875115273134 | edyn = 245.842913011606 | ebond = 38.1898256220773 | eexcv = 0 | estk = -841.329747766389 | ehbond = -350.015037158652 | exstk = -143.426711850782 | ecoaxstk = 0 | edh = 28.5080011614944 | epot = -1268.07366999225 | etot = -1022.23075698065
+332400  ekin = 122.218228175281 |  erot = 118.828062124611 | edyn = 241.046290299892 | ebond = 51.3209669077441 | eexcv = 0 | estk = -829.943603957137 | ehbond = -334.625292756129 | exstk = -150.81317880709 | ecoaxstk = 0 | edh = 28.9906930965273 | epot = -1235.07041551608 | etot = -994.024125216193
+332500  ekin = 130.272264878661 |  erot = 139.881564897047 | edyn = 270.153829775708 | ebond = 39.051522955327 | eexcv = 0 | estk = -818.977285306516 | ehbond = -337.168631937331 | exstk = -150.308697032244 | ecoaxstk = 0 | edh = 29.4460605329998 | epot = -1237.95703078776 | etot = -967.803201012056
+332600  ekin = 142.248732773282 |  erot = 128.339581956669 | edyn = 270.588314729952 | ebond = 41.4378900636759 | eexcv = 0 | estk = -825.470222172716 | ehbond = -334.255891139813 | exstk = -144.570740559893 | ecoaxstk = 0 | edh = 29.8208223934157 | epot = -1233.03814141533 | etot = -962.449826685379
+332700  ekin = 145.067200433075 |  erot = 124.537789891204 | edyn = 269.604990324278 | ebond = 53.9763092294558 | eexcv = 0 | estk = -817.050886981809 | ehbond = -346.038839845012 | exstk = -140.015348158536 | ecoaxstk = 0 | edh = 29.6778493744898 | epot = -1219.45091638141 | etot = -949.845926057133
+332800  ekin = 130.95505077976 |  erot = 133.678288463346 | edyn = 264.633339243106 | ebond = 40.2406882883647 | eexcv = 0 | estk = -826.879910833442 | ehbond = -347.498407736628 | exstk = -145.893024817076 | ecoaxstk = 0 | edh = 29.2950211764333 | epot = -1250.73563392235 | etot = -986.102294679243
+332900  ekin = 132.723200852505 |  erot = 116.595990964937 | edyn = 249.319191817442 | ebond = 39.621309051427 | eexcv = 0 | estk = -823.823814099094 | ehbond = -333.951187837971 | exstk = -149.975869306753 | ecoaxstk = 0 | edh = 28.999480459883 | epot = -1239.13008173251 | etot = -989.810889915066
+333000  ekin = 134.43372911907 |  erot = 151.472531018356 | edyn = 285.906260137425 | ebond = 27.296228418843 | eexcv = 0 | estk = -825.26323149036 | ehbond = -342.886422103976 | exstk = -137.693161590361 | ecoaxstk = 0 | edh = 28.8870889249694 | epot = -1249.65949784088 | etot = -963.753237703459
+333100  ekin = 144.170233919047 |  erot = 130.066474641779 | edyn = 274.236708560826 | ebond = 33.2528165985355 | eexcv = 0 | estk = -812.394258763023 | ehbond = -339.500679879551 | exstk = -144.790339740174 | ecoaxstk = 0 | edh = 29.0456062078609 | epot = -1234.38685557635 | etot = -960.150147015526
+333200  ekin = 125.776238038924 |  erot = 134.67512208222 | edyn = 260.451360121143 | ebond = 47.9699041870447 | eexcv = 0 | estk = -819.771093669161 | ehbond = -338.460318902694 | exstk = -142.647522906112 | ecoaxstk = 0 | edh = 28.959004911657 | epot = -1223.95002637927 | etot = -963.498666258122
+333300  ekin = 131.907374393098 |  erot = 120.747862727256 | edyn = 252.655237120354 | ebond = 33.1520246379175 | eexcv = 0 | estk = -812.888222952385 | ehbond = -338.273840503373 | exstk = -148.74241710061 | ecoaxstk = 0 | edh = 28.4419199162294 | epot = -1238.31053600222 | etot = -985.655298881866
+333400  ekin = 126.80526696429 |  erot = 134.148908785134 | edyn = 260.954175749423 | ebond = 53.862590067775 | eexcv = 0 | estk = -804.102967103163 | ehbond = -343.483283377348 | exstk = -145.728165953099 | ecoaxstk = 0 | edh = 28.6016920898454 | epot = -1210.85013427599 | etot = -949.895958526566
+333500  ekin = 131.710502047318 |  erot = 136.122730343857 | edyn = 267.833232391174 | ebond = 45.5007080236864 | eexcv = 0 | estk = -801.362289151745 | ehbond = -323.598138561852 | exstk = -145.060874693351 | ecoaxstk = 0 | edh = 29.0698595153806 | epot = -1195.45073486788 | etot = -927.617502476707
+333600  ekin = 135.365279520507 |  erot = 114.727357468704 | edyn = 250.092636989211 | ebond = 36.0580326056691 | eexcv = 0 | estk = -795.157324347087 | ehbond = -326.350353014033 | exstk = -148.339542764403 | ecoaxstk = 0 | edh = 29.1344339554868 | epot = -1204.65475356437 | etot = -954.562116575157
+333700  ekin = 131.974864334626 |  erot = 122.944455796 | edyn = 254.919320130626 | ebond = 42.4548091882942 | eexcv = 0 | estk = -803.184369206859 | ehbond = -322.939906488311 | exstk = -150.528207520043 | ecoaxstk = 0 | edh = 29.2110266827803 | epot = -1204.98664734414 | etot = -950.067327213512
+333800  ekin = 129.065257571542 |  erot = 135.860690291692 | edyn = 264.925947863234 | ebond = 55.2154127187547 | eexcv = 0 | estk = -812.252681781006 | ehbond = -331.923580962795 | exstk = -155.257111818728 | ecoaxstk = 0 | edh = 29.2871205921358 | epot = -1214.93084125164 | etot = -950.004893388405
+333900  ekin = 140.692340887695 |  erot = 135.02792385421 | edyn = 275.720264741905 | ebond = 46.4209604196086 | eexcv = 0 | estk = -811.246276051913 | ehbond = -321.006133245018 | exstk = -155.444278556364 | ecoaxstk = 0 | edh = 29.0670442354643 | epot = -1212.20868319822 | etot = -936.488418456317
+334000  ekin = 130.474974041868 |  erot = 132.41329877444 | edyn = 262.888272816308 | ebond = 38.3548654320047 | eexcv = 0 | estk = -820.052545602452 | ehbond = -331.879290015879 | exstk = -138.195709616526 | ecoaxstk = 0 | edh = 29.383697584939 | epot = -1222.38898221791 | etot = -959.500709401604
+334100  ekin = 124.64093274377 |  erot = 146.202177403196 | edyn = 270.843110146966 | ebond = 42.7007543963727 | eexcv = 0 | estk = -810.049225304688 | ehbond = -334.085475546322 | exstk = -152.293215992524 | ecoaxstk = 0 | edh = 29.6729153732609 | epot = -1224.0542470739 | etot = -953.211136926935
+334200  ekin = 124.62809160531 |  erot = 137.933238680927 | edyn = 262.561330286237 | ebond = 44.047580700706 | eexcv = 0 | estk = -804.088576720688 | ehbond = -324.11332261258 | exstk = -142.333815512665 | ecoaxstk = 0 | edh = 30.1258518144923 | epot = -1196.36228233074 | etot = -933.800952044498
+334300  ekin = 133.141245600279 |  erot = 139.460279336108 | edyn = 272.601524936387 | ebond = 43.0731891423288 | eexcv = 0 | estk = -828.40489785877 | ehbond = -331.919197156142 | exstk = -148.111143072357 | ecoaxstk = 0 | edh = 29.7953974205151 | epot = -1235.56665152442 | etot = -962.965126588037
+334400  ekin = 128.050161754748 |  erot = 125.131905237188 | edyn = 253.182066991936 | ebond = 39.703821871664 | eexcv = 0 | estk = -810.939034446126 | ehbond = -339.076322485144 | exstk = -152.500536914713 | ecoaxstk = 0 | edh = 29.4767148949625 | epot = -1233.33535707936 | etot = -980.15329008742
+334500  ekin = 130.675783850696 |  erot = 129.76264825011 | edyn = 260.438432100806 | ebond = 39.2138737317413 | eexcv = 0 | estk = -804.925635997245 | ehbond = -346.103839978219 | exstk = -152.447944269235 | ecoaxstk = 0 | edh = 29.6189230665074 | epot = -1234.64462344645 | etot = -974.206191345644
+334600  ekin = 105.908266666066 |  erot = 124.47714048721 | edyn = 230.385407153276 | ebond = 31.1932708915721 | eexcv = 0 | estk = -815.968269478321 | ehbond = -353.476031309008 | exstk = -138.470425743379 | ecoaxstk = 0 | edh = 29.5306935999935 | epot = -1247.19076203914 | etot = -1016.80535488587
+334700  ekin = 112.863709567714 |  erot = 141.006251281455 | edyn = 253.869960849169 | ebond = 35.3314952850688 | eexcv = 0 | estk = -821.811119254536 | ehbond = -347.119079715547 | exstk = -150.121891965791 | ecoaxstk = 0 | edh = 28.8975402754932 | epot = -1254.82305537531 | etot = -1000.95309452614
+334800  ekin = 117.923130292071 |  erot = 135.944738144382 | edyn = 253.867868436454 | ebond = 45.9393712259482 | eexcv = 0 | estk = -798.368511792345 | ehbond = -355.692956466838 | exstk = -147.903709422433 | ecoaxstk = 0 | edh = 28.8084238976141 | epot = -1227.21738255805 | etot = -973.3495141216
+334900  ekin = 131.531435376145 |  erot = 130.997762016232 | edyn = 262.529197392378 | ebond = 34.124432708668 | eexcv = 0 | estk = -816.539973110618 | ehbond = -340.112970182543 | exstk = -147.995768330603 | ecoaxstk = 0 | edh = 28.5688573980343 | epot = -1241.95542151706 | etot = -979.426224124684
+335000  ekin = 118.154371626461 |  erot = 118.975325277167 | edyn = 237.129696903628 | ebond = 44.1907947737189 | eexcv = 0 | estk = -819.590476658263 | ehbond = -333.752609478066 | exstk = -158.303533882939 | ecoaxstk = 0 | edh = 28.8141962401053 | epot = -1238.64162900544 | etot = -1001.51193210182
+335100  ekin = 118.506386268509 |  erot = 134.483429736925 | edyn = 252.989816005434 | ebond = 37.2955730776383 | eexcv = 0 | estk = -815.883455860986 | ehbond = -330.583759840114 | exstk = -143.766266866137 | ecoaxstk = 0 | edh = 28.883760118751 | epot = -1224.05414937085 | etot = -971.064333365413
+335200  ekin = 137.305624502768 |  erot = 138.738399532661 | edyn = 276.044024035429 | ebond = 40.6312362293752 | eexcv = 0 | estk = -821.313461994727 | ehbond = -311.192755322374 | exstk = -151.44458848315 | ecoaxstk = 0 | edh = 28.7497940419818 | epot = -1214.56977552889 | etot = -938.525751493465
+335300  ekin = 136.095340168682 |  erot = 122.586863223587 | edyn = 258.682203392269 | ebond = 47.1426987582173 | eexcv = 0 | estk = -808.819786060275 | ehbond = -306.53001886584 | exstk = -146.201216760803 | ecoaxstk = 0 | edh = 28.6467446987765 | epot = -1185.76157822992 | etot = -927.079374837655
+335400  ekin = 143.359106923586 |  erot = 129.187943915367 | edyn = 272.547050838953 | ebond = 39.0683547372138 | eexcv = 0 | estk = -800.844797447227 | ehbond = -321.189277336592 | exstk = -148.609800127554 | ecoaxstk = 0 | edh = 28.5462140084919 | epot = -1203.02930616567 | etot = -930.482255326714
+335500  ekin = 138.702375116366 |  erot = 113.512053649118 | edyn = 252.214428765484 | ebond = 40.8890914936384 | eexcv = 0 | estk = -804.582328286286 | ehbond = -318.359782730874 | exstk = -140.221604118554 | ecoaxstk = 0 | edh = 29.1875327599316 | epot = -1193.08709088214 | etot = -940.87266211666
+335600  ekin = 140.56439499679 |  erot = 136.680064681445 | edyn = 277.244459678235 | ebond = 45.7596854561902 | eexcv = 0 | estk = -816.792111150595 | ehbond = -340.836145363709 | exstk = -145.176130461439 | ecoaxstk = 0 | edh = 29.0359061795284 | epot = -1228.00879534002 | etot = -950.764335661789
+335700  ekin = 123.277430820592 |  erot = 124.908445974361 | edyn = 248.185876794953 | ebond = 45.3964111502213 | eexcv = 0 | estk = -836.648766689753 | ehbond = -316.047058479545 | exstk = -141.216888749765 | ecoaxstk = 0 | edh = 28.8291151194781 | epot = -1219.68718764936 | etot = -971.501310854411
+335800  ekin = 139.476644949 |  erot = 138.802692330309 | edyn = 278.279337279309 | ebond = 46.4384188838122 | eexcv = 0 | estk = -822.638450233235 | ehbond = -340.852686007849 | exstk = -147.409769895956 | ecoaxstk = 0 | edh = 28.6107930246034 | epot = -1235.85169422862 | etot = -957.572356949315
+335900  ekin = 132.6736716018 |  erot = 140.898583764262 | edyn = 273.572255366062 | ebond = 42.4469405217104 | eexcv = 0 | estk = -818.495590113896 | ehbond = -345.716444419805 | exstk = -147.485297562054 | ecoaxstk = 0 | edh = 28.75200640239 | epot = -1240.49838517165 | etot = -966.926129805593
+336000  ekin = 133.50162045186 |  erot = 138.197914725637 | edyn = 271.699535177497 | ebond = 43.1240344984196 | eexcv = 0 | estk = -825.789203580556 | ehbond = -340.386357528528 | exstk = -140.573204557142 | ecoaxstk = 0 | edh = 28.3888212304298 | epot = -1235.23590993738 | etot = -963.53637475988
+336100  ekin = 140.434417469832 |  erot = 120.540002013083 | edyn = 260.974419482915 | ebond = 46.6290249751673 | eexcv = 0 | estk = -820.563153234494 | ehbond = -327.323356939586 | exstk = -146.356363049362 | ecoaxstk = 0 | edh = 28.123386359685 | epot = -1219.49046188859 | etot = -958.516042405675
+336200  ekin = 122.732595183269 |  erot = 123.042191218733 | edyn = 245.774786402003 | ebond = 41.1882969549984 | eexcv = 0 | estk = -823.935372068808 | ehbond = -336.231621297691 | exstk = -152.0552376439 | ecoaxstk = 0 | edh = 28.3456236641667 | epot = -1242.68831039123 | etot = -996.913523989232
+336300  ekin = 129.241213494797 |  erot = 137.394836815506 | edyn = 266.636050310303 | ebond = 35.7871210955878 | eexcv = 0 | estk = -825.832794475487 | ehbond = -349.102212931368 | exstk = -142.064980196311 | ecoaxstk = 0 | edh = 28.8927657775601 | epot = -1252.32010073002 | etot = -985.684050419715
+336400  ekin = 137.700944929612 |  erot = 134.818954120316 | edyn = 272.519899049928 | ebond = 42.0299920472538 | eexcv = 0 | estk = -822.420777388464 | ehbond = -329.825295549632 | exstk = -145.593457292844 | ecoaxstk = 0 | edh = 29.266334353073 | epot = -1226.54320383061 | etot = -954.023304780684
+336500  ekin = 123.324445169347 |  erot = 130.410415198404 | edyn = 253.734860367752 | ebond = 38.4710168778914 | eexcv = 0 | estk = -826.903011356679 | ehbond = -344.381856195358 | exstk = -149.684505099577 | ecoaxstk = 0 | edh = 29.5305176574211 | epot = -1252.9678381163 | etot = -999.23297774855
+336600  ekin = 130.107297006415 |  erot = 141.28712528053 | edyn = 271.394422286945 | ebond = 37.8854191300468 | eexcv = 0 | estk = -822.507907147094 | ehbond = -340.237454085288 | exstk = -144.74011364971 | ecoaxstk = 0 | edh = 29.6761288289015 | epot = -1239.92392692314 | etot = -968.529504636199
+336700  ekin = 131.799326226547 |  erot = 124.138765621929 | edyn = 255.938091848476 | ebond = 35.7404815188926 | eexcv = 0 | estk = -812.063210453617 | ehbond = -333.090386355469 | exstk = -145.903722655638 | ecoaxstk = 0 | edh = 29.2387119154479 | epot = -1226.07812603038 | etot = -970.140034181908
+336800  ekin = 119.156869579954 |  erot = 128.765494399232 | edyn = 247.922363979187 | ebond = 38.821090685723 | eexcv = 0 | estk = -817.733769043519 | ehbond = -332.579666325716 | exstk = -145.70172384504 | ecoaxstk = 0 | edh = 29.4933663629271 | epot = -1227.70070216562 | etot = -979.778338186438
+336900  ekin = 134.357139733778 |  erot = 108.339797329802 | edyn = 242.69693706358 | ebond = 34.2929568959418 | eexcv = 0 | estk = -833.046759796223 | ehbond = -321.129642861404 | exstk = -154.274581439486 | ecoaxstk = 0 | edh = 29.5156207207754 | epot = -1244.6424064804 | etot = -1001.94546941682
+337000  ekin = 130.068339571627 |  erot = 127.060567791602 | edyn = 257.128907363229 | ebond = 38.5648306694662 | eexcv = 0 | estk = -825.180823956922 | ehbond = -335.98711151767 | exstk = -139.203441158231 | ecoaxstk = 0 | edh = 30.0616509137178 | epot = -1231.74489504964 | etot = -974.61598768641
+337100  ekin = 123.101926104083 |  erot = 140.902646787373 | edyn = 264.004572891456 | ebond = 46.8702683573519 | eexcv = 0 | estk = -827.268618030428 | ehbond = -331.575831747671 | exstk = -152.40577477552 | ecoaxstk = 0 | edh = 29.6253873886052 | epot = -1234.75456880766 | etot = -970.749995916207
+337200  ekin = 109.763834969332 |  erot = 135.752867805054 | edyn = 245.516702774386 | ebond = 42.2048593691151 | eexcv = 0 | estk = -814.764960973276 | ehbond = -319.586797929577 | exstk = -147.166655169055 | ecoaxstk = 0 | edh = 29.7257279650251 | epot = -1209.58782673777 | etot = -964.071123963382
+337300  ekin = 122.560188335486 |  erot = 126.28912619926 | edyn = 248.849314534747 | ebond = 38.9554870732429 | eexcv = 0 | estk = -843.26145810232 | ehbond = -332.259250757518 | exstk = -136.153075991926 | ecoaxstk = 0 | edh = 30.17590616711 | epot = -1242.54239161141 | etot = -993.693077076665
+337400  ekin = 121.913232583578 |  erot = 134.297643730833 | edyn = 256.210876314411 | ebond = 44.2747580100219 | eexcv = 0 | estk = -836.472471613229 | ehbond = -335.744347747683 | exstk = -136.867874159958 | ecoaxstk = 0 | edh = 29.7583614433505 | epot = -1235.0515740675 | etot = -978.840697753087
+337500  ekin = 135.21770558505 |  erot = 134.820850560227 | edyn = 270.038556145277 | ebond = 36.0252805584815 | eexcv = 0 | estk = -827.622425377505 | ehbond = -329.023350549004 | exstk = -142.782342094717 | ecoaxstk = 0 | edh = 29.9772846852585 | epot = -1233.42555277749 | etot = -963.386996632208
+337600  ekin = 113.878576101805 |  erot = 133.573485832599 | edyn = 247.452061934404 | ebond = 44.0792986068095 | eexcv = 0 | estk = -829.870243258292 | ehbond = -317.133326374148 | exstk = -143.008110282955 | ecoaxstk = 0 | edh = 30.0619013774941 | epot = -1215.87047993109 | etot = -968.418417996688
+337700  ekin = 133.366020074033 |  erot = 138.154981549018 | edyn = 271.521001623051 | ebond = 38.1719467903663 | eexcv = 0 | estk = -809.862253805929 | ehbond = -357.367500913259 | exstk = -146.849342714859 | ecoaxstk = 0 | edh = 29.5087315079753 | epot = -1246.3984191357 | etot = -974.877417512653
+337800  ekin = 129.124268638682 |  erot = 121.340437811621 | edyn = 250.464706450302 | ebond = 44.0117468168458 | eexcv = 0 | estk = -826.659486444372 | ehbond = -333.846557834788 | exstk = -145.469505039954 | ecoaxstk = 0 | edh = 29.645972869933 | epot = -1232.31782963233 | etot = -981.853123182032
+337900  ekin = 129.237020717028 |  erot = 143.943752114812 | edyn = 273.18077283184 | ebond = 36.3283530366843 | eexcv = 0 | estk = -842.42524788895 | ehbond = -323.742048080273 | exstk = -143.865927570333 | ecoaxstk = 0 | edh = 29.3063178367063 | epot = -1244.39855266617 | etot = -971.217779834326
+338000  ekin = 113.311430576585 |  erot = 142.983836262862 | edyn = 256.295266839447 | ebond = 41.0214095840989 | eexcv = 0 | estk = -837.419154572652 | ehbond = -319.307724795816 | exstk = -149.491828935767 | ecoaxstk = 0 | edh = 29.0788603606265 | epot = -1236.11843835951 | etot = -979.823171520062
+338100  ekin = 119.109638847275 |  erot = 137.893274418761 | edyn = 257.002913266036 | ebond = 41.6765196058886 | eexcv = 0 | estk = -814.283263910737 | ehbond = -342.640598111693 | exstk = -145.315671390598 | ecoaxstk = 0 | edh = 29.1563364391927 | epot = -1231.40667736795 | etot = -974.403764101911
+338200  ekin = 126.400118745565 |  erot = 133.504626258717 | edyn = 259.904745004283 | ebond = 47.7783231387582 | eexcv = 0 | estk = -833.70621382203 | ehbond = -333.149887877737 | exstk = -147.30272323296 | ecoaxstk = 0 | edh = 29.017334261693 | epot = -1237.36316753228 | etot = -977.458422527993
+338300  ekin = 125.870913020577 |  erot = 135.664877199154 | edyn = 261.535790219731 | ebond = 32.5729306889595 | eexcv = 0 | estk = -825.14870878418 | ehbond = -331.238000331811 | exstk = -133.906586671412 | ecoaxstk = 0 | edh = 29.1415320898487 | epot = -1228.5788330086 | etot = -967.043042788864
+338400  ekin = 145.52271349405 |  erot = 130.447544628791 | edyn = 275.970258122842 | ebond = 38.5974316726198 | eexcv = 0 | estk = -838.318188870523 | ehbond = -337.275776560486 | exstk = -143.355909326597 | ecoaxstk = 0 | edh = 28.9602433789803 | epot = -1251.39219970601 | etot = -975.421941583165
+338500  ekin = 134.91665190067 |  erot = 139.062138351705 | edyn = 273.978790252376 | ebond = 45.014300099091 | eexcv = 0 | estk = -816.176123116283 | ehbond = -338.566969933339 | exstk = -140.441514372163 | ecoaxstk = 0 | edh = 29.0996393009292 | epot = -1221.07066802176 | etot = -947.091877769388
+338600  ekin = 127.251717358521 |  erot = 143.882206585994 | edyn = 271.133923944515 | ebond = 35.2990543199218 | eexcv = 0 | estk = -824.952804221403 | ehbond = -332.122896721694 | exstk = -138.253007376681 | ecoaxstk = 0 | edh = 29.1406161529726 | epot = -1230.88903784688 | etot = -959.755113902368
+338700  ekin = 128.373063632148 |  erot = 130.024251630393 | edyn = 258.39731526254 | ebond = 44.3873820919254 | eexcv = 0 | estk = -818.07147976693 | ehbond = -335.827019011356 | exstk = -145.880717279178 | ecoaxstk = 0 | edh = 29.3975562347053 | epot = -1225.99427773083 | etot = -967.596962468294
+338800  ekin = 127.836256878016 |  erot = 127.602115383158 | edyn = 255.438372261174 | ebond = 40.4981818087549 | eexcv = 0 | estk = -794.739985658434 | ehbond = -353.379648439015 | exstk = -145.769088924786 | ecoaxstk = 0 | edh = 29.2593326074161 | epot = -1224.13120860606 | etot = -968.692836344889
+338900  ekin = 132.759179081077 |  erot = 132.037129039283 | edyn = 264.796308120359 | ebond = 46.599723520475 | eexcv = 0 | estk = -828.786586077175 | ehbond = -344.611457789483 | exstk = -146.197841786778 | ecoaxstk = 0 | edh = 29.0397220331134 | epot = -1243.95644009985 | etot = -979.160131979488
+339000  ekin = 126.463906559629 |  erot = 147.898496726929 | edyn = 274.362403286557 | ebond = 41.7487304182137 | eexcv = 0 | estk = -813.928613328004 | ehbond = -342.091789956567 | exstk = -148.074225397632 | ecoaxstk = 0 | edh = 29.1427424708721 | epot = -1233.20315579312 | etot = -958.840752506561
+339100  ekin = 124.027320395097 |  erot = 145.982602483424 | edyn = 270.009922878521 | ebond = 47.7362992122342 | eexcv = 0 | estk = -793.777785046122 | ehbond = -348.376400177933 | exstk = -136.229424165505 | ecoaxstk = 0 | edh = 29.5626916938109 | epot = -1201.08461848352 | etot = -931.074695604995
+339200  ekin = 136.509283940657 |  erot = 133.35529556409 | edyn = 269.864579504747 | ebond = 43.5136599981779 | eexcv = 0 | estk = -811.743071934473 | ehbond = -339.195512967757 | exstk = -148.588075448736 | ecoaxstk = 0 | edh = 29.1789057988562 | epot = -1226.83409455393 | etot = -956.969515049185
+339300  ekin = 145.814317714762 |  erot = 128.479773008163 | edyn = 274.294090722925 | ebond = 43.2223170593823 | eexcv = 0 | estk = -829.399034879125 | ehbond = -340.380283569681 | exstk = -134.682294566364 | ecoaxstk = 0 | edh = 29.6443930119117 | epot = -1231.59490294388 | etot = -957.300812220951
+339400  ekin = 129.59983737384 |  erot = 130.529378108795 | edyn = 260.129215482636 | ebond = 45.3556044271602 | eexcv = 0 | estk = -828.432771117518 | ehbond = -341.481329230588 | exstk = -141.110044160909 | ecoaxstk = 0 | edh = 29.8127958631963 | epot = -1235.85574421866 | etot = -975.726528736023
+339500  ekin = 138.611067215602 |  erot = 132.256281403174 | edyn = 270.867348618776 | ebond = 46.000323913945 | eexcv = 0 | estk = -824.515894965399 | ehbond = -315.858705989948 | exstk = -151.073205751867 | ecoaxstk = 0 | edh = 30.1364863657764 | epot = -1215.31099642749 | etot = -944.443647808716
+339600  ekin = 144.374009592765 |  erot = 127.118260567263 | edyn = 271.492270160029 | ebond = 45.543936094305 | eexcv = 0 | estk = -819.866139340458 | ehbond = -327.011508537292 | exstk = -137.191973273614 | ecoaxstk = 0 | edh = 30.2959017952049 | epot = -1208.22978326185 | etot = -936.737513101825
+339700  ekin = 131.848527416649 |  erot = 125.174002225145 | edyn = 257.022529641793 | ebond = 39.7800227430568 | eexcv = 0 | estk = -815.940716693897 | ehbond = -308.554255855582 | exstk = -147.785128370611 | ecoaxstk = 0 | edh = 30.1192307705871 | epot = -1202.38084740645 | etot = -945.358317764653
+339800  ekin = 136.961452688208 |  erot = 133.654501414172 | edyn = 270.61595410238 | ebond = 41.1040151156399 | eexcv = 0 | estk = -802.193687954231 | ehbond = -323.43989634195 | exstk = -150.639010320239 | ecoaxstk = 0 | edh = 29.8023390539573 | epot = -1205.36624044682 | etot = -934.750286344443
+339900  ekin = 140.087867967575 |  erot = 127.958982890153 | edyn = 268.046850857728 | ebond = 41.7706985278336 | eexcv = 0 | estk = -803.220232039455 | ehbond = -350.607192860019 | exstk = -144.812159272376 | ecoaxstk = 0 | edh = 29.664450325896 | epot = -1227.20443531812 | etot = -959.157584460393
+340000  ekin = 129.177110000292 |  erot = 138.804912253804 | edyn = 267.982022254096 | ebond = 36.2044213215692 | eexcv = 0 | estk = -818.736425572181 | ehbond = -333.325858033386 | exstk = -141.199176592172 | ecoaxstk = 0 | edh = 29.5782272270722 | epot = -1227.4788116491 | etot = -959.496789395002
+340100  ekin = 136.05653905572 |  erot = 141.988802768036 | edyn = 278.045341823756 | ebond = 42.4608885389192 | eexcv = 0 | estk = -806.615636036041 | ehbond = -336.7331799429 | exstk = -150.924296861036 | ecoaxstk = 0 | edh = 28.9237994400142 | epot = -1222.88842486104 | etot = -944.843083037288
+340200  ekin = 137.232862020572 |  erot = 130.811161049665 | edyn = 268.044023070237 | ebond = 39.6913689894267 | eexcv = 0 | estk = -819.973519023747 | ehbond = -330.401213839135 | exstk = -144.387217375884 | ecoaxstk = 0 | edh = 29.3228710899428 | epot = -1225.7477101594 | etot = -957.70368708916
+340300  ekin = 119.077347495721 |  erot = 144.459178110834 | edyn = 263.536525606555 | ebond = 39.3422090452408 | eexcv = 0 | estk = -821.235191357907 | ehbond = -325.585417849064 | exstk = -153.736155078848 | ecoaxstk = 0 | edh = 28.9850820956887 | epot = -1232.22947314489 | etot = -968.692947538335
+340400  ekin = 107.400236023882 |  erot = 133.878951618492 | edyn = 241.279187642374 | ebond = 34.7602034782134 | eexcv = 0 | estk = -792.271320374863 | ehbond = -350.822145616866 | exstk = -146.548465408857 | ecoaxstk = 0 | edh = 29.1979114911079 | epot = -1225.68381643126 | etot = -984.40462878889
+340500  ekin = 131.460701617554 |  erot = 130.219538263506 | edyn = 261.68023988106 | ebond = 40.3763166003795 | eexcv = 0 | estk = -817.951368333581 | ehbond = -344.057898206916 | exstk = -150.036595854461 | ecoaxstk = 0 | edh = 28.6563097006856 | epot = -1243.01323609389 | etot = -981.332996212833
+340600  ekin = 119.59461597303 |  erot = 147.623735146728 | edyn = 267.218351119758 | ebond = 35.721333392148 | eexcv = 0 | estk = -816.584592269818 | ehbond = -339.84960001474 | exstk = -145.798454180758 | ecoaxstk = 0 | edh = 28.5517387531286 | epot = -1237.95957432004 | etot = -970.741223200281
+340700  ekin = 128.404857122629 |  erot = 141.259589397065 | edyn = 269.664446519695 | ebond = 37.4533262624334 | eexcv = 0 | estk = -827.065328683782 | ehbond = -327.6657132685 | exstk = -154.532586179615 | ecoaxstk = 0 | edh = 28.2778692736052 | epot = -1243.53243259586 | etot = -973.867986076163
+340800  ekin = 132.741271965388 |  erot = 125.940493774439 | edyn = 258.681765739827 | ebond = 44.696614595753 | eexcv = 0 | estk = -808.928056166714 | ehbond = -346.016922644792 | exstk = -149.737527504416 | ecoaxstk = 0 | edh = 28.5972649440584 | epot = -1231.38862677611 | etot = -972.706861036283
+340900  ekin = 131.713627775781 |  erot = 120.104645895891 | edyn = 251.818273671672 | ebond = 40.2734797110872 | eexcv = 0 | estk = -806.97937362592 | ehbond = -352.324401823665 | exstk = -145.522246823274 | ecoaxstk = 0 | edh = 28.7152128958642 | epot = -1235.83732966591 | etot = -984.019055994235
+341000  ekin = 126.28449261255 |  erot = 152.045104244548 | edyn = 278.329596857098 | ebond = 40.403328096973 | eexcv = 0 | estk = -802.235356375382 | ehbond = -333.07930059972 | exstk = -152.178029879027 | ecoaxstk = 0 | edh = 28.5004567284147 | epot = -1218.58890202874 | etot = -940.259305171643
+341100  ekin = 131.906905810522 |  erot = 131.127658650223 | edyn = 263.034564460745 | ebond = 41.5057221065094 | eexcv = 0 | estk = -815.696742899523 | ehbond = -346.337819778142 | exstk = -146.875234814875 | ecoaxstk = 0 | edh = 29.0910303792157 | epot = -1238.31304500681 | etot = -975.278480546069
+341200  ekin = 132.798091847253 |  erot = 144.082411180222 | edyn = 276.880503027475 | ebond = 44.4187574113186 | eexcv = 0.0026201165488395 | estk = -814.304944683582 | ehbond = -350.773872204859 | exstk = -150.962067684998 | ecoaxstk = 0 | edh = 28.6048362146821 | epot = -1243.01467083089 | etot = -966.134167803415
+341300  ekin = 139.498039300777 |  erot = 123.647291079536 | edyn = 263.145330380313 | ebond = 46.3207470097711 | eexcv = 0 | estk = -815.668845530446 | ehbond = -337.389583769691 | exstk = -143.515579844314 | ecoaxstk = 0 | edh = 28.7112449618898 | epot = -1221.54201717279 | etot = -958.396686792478
+341400  ekin = 135.682735341881 |  erot = 114.592092988202 | edyn = 250.274828330083 | ebond = 42.9561119651676 | eexcv = 0 | estk = -817.46973281333 | ehbond = -316.467955597575 | exstk = -152.298060613924 | ecoaxstk = 0 | edh = 28.6348083687283 | epot = -1214.64482869093 | etot = -964.370000360849
+341500  ekin = 130.465806653733 |  erot = 129.557135793603 | edyn = 260.022942447335 | ebond = 36.7423487851536 | eexcv = 0 | estk = -820.234447347187 | ehbond = -310.268305970714 | exstk = -150.583693115939 | ecoaxstk = 0 | edh = 28.430023926185 | epot = -1215.9140737225 | etot = -955.891131275166
+341600  ekin = 124.017084262679 |  erot = 132.296280869406 | edyn = 256.313365132085 | ebond = 41.1102174170532 | eexcv = 0 | estk = -809.25766849815 | ehbond = -337.155316224066 | exstk = -143.722779808594 | ecoaxstk = 0 | edh = 28.4700995746714 | epot = -1220.55544753909 | etot = -964.242082407001
+341700  ekin = 130.964072635053 |  erot = 129.61353050726 | edyn = 260.577603142313 | ebond = 51.3181899626986 | eexcv = 0 | estk = -826.182441973462 | ehbond = -334.415465235161 | exstk = -148.690181325476 | ecoaxstk = 0 | edh = 28.7710152223166 | epot = -1229.19888334908 | etot = -968.621280206771
+341800  ekin = 137.32070529584 |  erot = 139.857084753828 | edyn = 277.177790049668 | ebond = 45.5736492586016 | eexcv = 0 | estk = -810.668393091984 | ehbond = -330.699621692022 | exstk = -147.869024369699 | ecoaxstk = 0 | edh = 28.353845698 | epot = -1215.3095441971 | etot = -938.131754147436
+341900  ekin = 128.040784853667 |  erot = 141.333315318835 | edyn = 269.374100172502 | ebond = 33.4376660124623 | eexcv = 0 | estk = -803.986255537176 | ehbond = -321.954123365158 | exstk = -151.633819643197 | ecoaxstk = 0 | edh = 28.8165618327939 | epot = -1215.31997070027 | etot = -945.945870527773
+342000  ekin = 139.328306634804 |  erot = 147.822425828682 | edyn = 287.150732463485 | ebond = 36.951697850158 | eexcv = 0 | estk = -824.531999019109 | ehbond = -312.233351829458 | exstk = -145.925127684642 | ecoaxstk = 0 | edh = 29.2979289001904 | epot = -1216.44085178286 | etot = -929.290119319375
+342100  ekin = 153.150659369654 |  erot = 125.892448461866 | edyn = 279.04310783152 | ebond = 44.2707432589069 | eexcv = 0 | estk = -821.086772549022 | ehbond = -341.553115916841 | exstk = -142.653111672635 | ecoaxstk = 0 | edh = 28.8744652700627 | epot = -1232.14779160953 | etot = -953.104683778009
+342200  ekin = 134.80866421182 |  erot = 139.509576193508 | edyn = 274.318240405327 | ebond = 46.8468662165184 | eexcv = 0 | estk = -828.205042299152 | ehbond = -326.266685056586 | exstk = -149.581582752191 | ecoaxstk = 0 | edh = 28.5590096998822 | epot = -1228.64743419153 | etot = -954.329193786201
+342300  ekin = 135.507808245101 |  erot = 132.957929079582 | edyn = 268.465737324682 | ebond = 42.4723872578623 | eexcv = 0 | estk = -825.426601645943 | ehbond = -340.422286502504 | exstk = -143.603382652671 | ecoaxstk = 0 | edh = 28.3298130638793 | epot = -1238.65007047938 | etot = -970.184333154695
+342400  ekin = 134.464609540385 |  erot = 113.748291972542 | edyn = 248.212901512927 | ebond = 41.9692631414377 | eexcv = 0 | estk = -804.559854880223 | ehbond = -331.831900051245 | exstk = -150.240413341349 | ecoaxstk = 0 | edh = 28.162734426988 | epot = -1216.50017070439 | etot = -968.287269191463
+342500  ekin = 146.473783051692 |  erot = 125.954950319708 | edyn = 272.4287333714 | ebond = 47.2929964361376 | eexcv = 0 | estk = -831.815795797118 | ehbond = -353.301991800091 | exstk = -143.429474560133 | ecoaxstk = 0 | edh = 28.2472241016909 | epot = -1253.00704161951 | etot = -980.578308248114
+342600  ekin = 149.144252471081 |  erot = 127.805813858278 | edyn = 276.950066329359 | ebond = 34.8104978909977 | eexcv = 0 | estk = -808.723931752889 | ehbond = -350.830268931505 | exstk = -144.368551439944 | ecoaxstk = 0 | edh = 28.1851389085995 | epot = -1240.92711532474 | etot = -963.977048995382
+342700  ekin = 140.439955455818 |  erot = 129.880395429294 | edyn = 270.320350885112 | ebond = 36.6982743865724 | eexcv = 0 | estk = -810.068041660294 | ehbond = -342.434877089286 | exstk = -145.382558995218 | ecoaxstk = 0 | edh = 28.2294592478878 | epot = -1232.95774411034 | etot = -962.637393225226
+342800  ekin = 109.583360700851 |  erot = 129.994670082834 | edyn = 239.578030783685 | ebond = 39.9035661069765 | eexcv = 0 | estk = -819.032220520464 | ehbond = -322.872793922436 | exstk = -152.128585906161 | ecoaxstk = 0 | edh = 28.4412780809797 | epot = -1225.6887561611 | etot = -986.110725377418
+342900  ekin = 148.891127873263 |  erot = 125.740115211495 | edyn = 274.631243084757 | ebond = 30.1496710610342 | eexcv = 0 | estk = -820.277029694556 | ehbond = -340.363001339723 | exstk = -153.136407428303 | ecoaxstk = 0 | edh = 28.4315667844104 | epot = -1255.19520061714 | etot = -980.56395753238
+343000  ekin = 132.004285225527 |  erot = 130.228092338526 | edyn = 262.232377564053 | ebond = 36.5171860550498 | eexcv = 0 | estk = -819.547793703469 | ehbond = -334.788396491969 | exstk = -144.16952016834 | ecoaxstk = 0 | edh = 28.5234703461222 | epot = -1233.46505396261 | etot = -971.232676398553
+343100  ekin = 115.724162096723 |  erot = 123.767302359077 | edyn = 239.491464455801 | ebond = 42.9566195099358 | eexcv = 0 | estk = -798.752547755163 | ehbond = -323.982352692062 | exstk = -145.617785345323 | ecoaxstk = 0 | edh = 28.8313924296459 | epot = -1196.56467385297 | etot = -957.073209397165
+343200  ekin = 157.200126516916 |  erot = 147.147861015535 | edyn = 304.347987532451 | ebond = 37.6015480233814 | eexcv = 0 | estk = -817.579915933398 | ehbond = -336.932110572887 | exstk = -149.15397944433 | ecoaxstk = 0 | edh = 28.72228128525 | epot = -1237.34217664198 | etot = -932.994189109533
+343300  ekin = 142.741358621793 |  erot = 131.557409630271 | edyn = 274.298768252064 | ebond = 46.2352638399803 | eexcv = 0 | estk = -822.151265433539 | ehbond = -313.415156125494 | exstk = -146.384681473992 | ecoaxstk = 0 | edh = 29.1261858528217 | epot = -1206.58965334022 | etot = -932.290885088158
+343400  ekin = 147.331524356732 |  erot = 130.265609607405 | edyn = 277.597133964137 | ebond = 34.7524315346032 | eexcv = 0 | estk = -828.662173849468 | ehbond = -320.689966386019 | exstk = -148.128622262238 | ecoaxstk = 0 | edh = 29.2728232140021 | epot = -1233.45550774912 | etot = -955.858373784983
+343500  ekin = 125.332192721202 |  erot = 119.519355852189 | edyn = 244.851548573391 | ebond = 33.4717669144048 | eexcv = 0 | estk = -829.789878695351 | ehbond = -319.717531013641 | exstk = -140.837838636823 | ecoaxstk = 0 | edh = 29.5625772362578 | epot = -1227.31090419515 | etot = -982.459355621761
+343600  ekin = 131.085172097258 |  erot = 123.432305469623 | edyn = 254.517477566882 | ebond = 54.4636029590452 | eexcv = 0 | estk = -831.538674949796 | ehbond = -340.799317413221 | exstk = -133.991295371648 | ecoaxstk = 0 | edh = 29.7078856988112 | epot = -1222.15779907681 | etot = -967.640321509927
+343700  ekin = 124.996636340466 |  erot = 130.865037934683 | edyn = 255.861674275149 | ebond = 38.7455843740374 | eexcv = 0 | estk = -827.725163898131 | ehbond = -333.20452143462 | exstk = -147.14149608078 | ecoaxstk = 0 | edh = 29.6768569829688 | epot = -1239.64874005652 | etot = -983.787065781376
+343800  ekin = 128.602842445937 |  erot = 137.589982710417 | edyn = 266.192825156354 | ebond = 45.7590151713565 | eexcv = 0 | estk = -822.350340690395 | ehbond = -333.183431966245 | exstk = -141.671907232849 | ecoaxstk = 0 | edh = 29.5229664850717 | epot = -1221.92369823306 | etot = -955.730873076706
+343900  ekin = 128.156314124735 |  erot = 137.127325393736 | edyn = 265.28363951847 | ebond = 44.2440139153238 | eexcv = 0 | estk = -845.424598205928 | ehbond = -319.252404688712 | exstk = -139.458491482519 | ecoaxstk = 0 | edh = 29.5912036069869 | epot = -1230.30027685485 | etot = -965.016637336377
+344000  ekin = 132.069246384492 |  erot = 123.609637597681 | edyn = 255.678883982173 | ebond = 44.6161836775079 | eexcv = 0 | estk = -833.019801013156 | ehbond = -327.382997912156 | exstk = -139.259462797089 | ecoaxstk = 0 | edh = 29.4962175254852 | epot = -1225.54986051941 | etot = -969.870976537235
+344100  ekin = 133.694067972293 |  erot = 132.834578571451 | edyn = 266.528646543744 | ebond = 45.3491189559911 | eexcv = 0 | estk = -832.267332342027 | ehbond = -308.771965998659 | exstk = -140.819423767935 | ecoaxstk = 0 | edh = 29.7101108381116 | epot = -1206.79949231452 | etot = -940.270845770774
+344200  ekin = 129.798251248015 |  erot = 157.821623064044 | edyn = 287.619874312059 | ebond = 41.7361431473159 | eexcv = 0 | estk = -832.809805120687 | ehbond = -319.570559486852 | exstk = -145.133806235873 | ecoaxstk = 0 | edh = 29.619662873943 | epot = -1226.15836482215 | etot = -938.538490510094
+344300  ekin = 142.890313231384 |  erot = 130.454851626549 | edyn = 273.345164857932 | ebond = 41.1194802438254 | eexcv = 0 | estk = -833.818792695608 | ehbond = -342.626562232849 | exstk = -144.749516097383 | ecoaxstk = 0 | edh = 29.7545642226984 | epot = -1250.32082655932 | etot = -976.975661701384
+344400  ekin = 141.124677062905 |  erot = 147.181839034262 | edyn = 288.306516097167 | ebond = 37.288405088763 | eexcv = 0 | estk = -827.392440582291 | ehbond = -333.935174799365 | exstk = -132.562341098656 | ecoaxstk = 0 | edh = 29.8792661865336 | epot = -1226.72228520501 | etot = -938.415769107847
+344500  ekin = 126.500010441865 |  erot = 119.22295185906 | edyn = 245.722962300926 | ebond = 47.6394651142459 | eexcv = 0 | estk = -813.070174075509 | ehbond = -339.36187347768 | exstk = -144.363748092688 | ecoaxstk = 0 | edh = 29.5729055532252 | epot = -1219.58342497841 | etot = -973.86046267748
+344600  ekin = 129.896988587391 |  erot = 122.32724934227 | edyn = 252.224237929661 | ebond = 38.4452630507719 | eexcv = 0 | estk = -825.225808813396 | ehbond = -333.901461751277 | exstk = -139.068414026701 | ecoaxstk = 0 | edh = 29.3245678425444 | epot = -1230.42585369806 | etot = -978.201615768396
+344700  ekin = 147.792858564077 |  erot = 136.266911560175 | edyn = 284.059770124252 | ebond = 36.3484444859248 | eexcv = 0 | estk = -806.045957745457 | ehbond = -333.877683978062 | exstk = -144.452271305923 | ecoaxstk = 0 | edh = 29.4754652763302 | epot = -1218.55200326719 | etot = -934.492233142935
+344800  ekin = 141.859961888865 |  erot = 130.658012356625 | edyn = 272.51797424549 | ebond = 40.3898268742484 | eexcv = 0 | estk = -826.903478383358 | ehbond = -336.240848858703 | exstk = -128.808107231812 | ecoaxstk = 0 | edh = 30.2615427357938 | epot = -1221.30106486383 | etot = -948.783090618341
+344900  ekin = 138.837890040855 |  erot = 131.02834762147 | edyn = 269.866237662326 | ebond = 35.0720295927107 | eexcv = 0 | estk = -810.78954189395 | ehbond = -313.580571072545 | exstk = -153.931345214412 | ecoaxstk = 0 | edh = 29.9942100036425 | epot = -1213.23521858455 | etot = -943.368980922227
+345000  ekin = 126.839334880902 |  erot = 150.902576667784 | edyn = 277.741911548686 | ebond = 36.4820391453237 | eexcv = 0 | estk = -821.828431858914 | ehbond = -338.846433099505 | exstk = -137.183118236671 | ecoaxstk = 0 | edh = 29.3642673889238 | epot = -1232.01167666084 | etot = -954.269765112157
+345100  ekin = 120.900216174438 |  erot = 123.152509345627 | edyn = 244.052725520065 | ebond = 37.1901244328251 | eexcv = 0 | estk = -822.603729609817 | ehbond = -328.987703998605 | exstk = -133.773833747451 | ecoaxstk = 0 | edh = 28.9637437298516 | epot = -1219.2113991932 | etot = -975.158673673132
+345200  ekin = 146.002989586574 |  erot = 130.463368775355 | edyn = 276.466358361929 | ebond = 44.0983631477606 | eexcv = 0 | estk = -803.689792643701 | ehbond = -347.363841422526 | exstk = -150.335221559793 | ecoaxstk = 0 | edh = 28.6795167644625 | epot = -1228.6109757138 | etot = -952.144617351868
+345300  ekin = 126.915565197657 |  erot = 121.267707895838 | edyn = 248.183273093495 | ebond = 37.7330619912579 | eexcv = 0 | estk = -832.175910553206 | ehbond = -326.08218098617 | exstk = -147.051561203476 | ecoaxstk = 0 | edh = 28.7769667231329 | epot = -1238.79962402846 | etot = -990.616350934966
+345400  ekin = 131.404483719332 |  erot = 152.58889216504 | edyn = 283.993375884373 | ebond = 43.5931855340568 | eexcv = 0.0432473560859777 | estk = -824.036152628415 | ehbond = -324.803958532421 | exstk = -139.928572812857 | ecoaxstk = 0 | edh = 29.014357099738 | epot = -1216.11789398381 | etot = -932.12451809944
+345500  ekin = 138.146613533475 |  erot = 140.009466397526 | edyn = 278.156079931001 | ebond = 37.9073327192617 | eexcv = 0 | estk = -829.812955724279 | ehbond = -344.87861736229 | exstk = -139.01106337286 | ecoaxstk = 0 | edh = 28.9269084392557 | epot = -1246.86839530091 | etot = -968.712315369911
+345600  ekin = 123.084245113189 |  erot = 128.383205742491 | edyn = 251.467450855679 | ebond = 40.6617286061888 | eexcv = 0 | estk = -821.491380675221 | ehbond = -325.512751491309 | exstk = -139.370271629421 | ecoaxstk = 0 | edh = 28.8968678966828 | epot = -1216.81580729308 | etot = -965.348356437401
+345700  ekin = 117.143638054519 |  erot = 138.508899454944 | edyn = 255.652537509464 | ebond = 42.9990391741744 | eexcv = 0 | estk = -825.800048583407 | ehbond = -322.139319851893 | exstk = -152.829010885599 | ecoaxstk = 0 | edh = 28.8888182030564 | epot = -1228.88052194367 | etot = -973.227984434204
+345800  ekin = 131.923676403639 |  erot = 130.172521675011 | edyn = 262.09619807865 | ebond = 48.6470021000338 | eexcv = 0 | estk = -838.800594038806 | ehbond = -325.821197248087 | exstk = -143.708180573527 | ecoaxstk = 0 | edh = 28.8918125646452 | epot = -1230.79115719574 | etot = -968.69495911709
+345900  ekin = 136.815598457507 |  erot = 130.742684302593 | edyn = 267.558282760099 | ebond = 38.6575790488326 | eexcv = 0 | estk = -836.829448735381 | ehbond = -318.099859086358 | exstk = -147.923982968353 | ecoaxstk = 0 | edh = 29.0721413383377 | epot = -1235.12357040292 | etot = -967.565287642822
+346000  ekin = 131.828549779758 |  erot = 131.369536189598 | edyn = 263.198085969355 | ebond = 42.1835041616009 | eexcv = 0 | estk = -823.147514836279 | ehbond = -328.730903727848 | exstk = -151.408056201726 | ecoaxstk = 0 | edh = 29.0044380792523 | epot = -1232.098532525 | etot = -968.900446555644
+346100  ekin = 134.100658613003 |  erot = 128.813788210605 | edyn = 262.914446823608 | ebond = 46.4183611260158 | eexcv = 0 | estk = -847.529844272482 | ehbond = -348.64060708554 | exstk = -141.013237899915 | ecoaxstk = 0 | edh = 28.9951174516135 | epot = -1261.77021068031 | etot = -998.8557638567
+346200  ekin = 125.929296599281 |  erot = 137.484383537902 | edyn = 263.413680137183 | ebond = 38.9939189697234 | eexcv = 0 | estk = -841.316359192695 | ehbond = -331.280270670971 | exstk = -153.442691683401 | ecoaxstk = 0 | edh = 28.963241389427 | epot = -1258.08216118792 | etot = -994.668481050733
+346300  ekin = 126.032469318265 |  erot = 139.339130090603 | edyn = 265.371599408868 | ebond = 38.1957348283294 | eexcv = 0 | estk = -840.951842009269 | ehbond = -342.32198201635 | exstk = -143.38566900084 | ecoaxstk = 0 | edh = 28.7199753440243 | epot = -1259.7437828541 | etot = -994.372183445237
+346400  ekin = 116.620994771443 |  erot = 137.062833485417 | edyn = 253.68382825686 | ebond = 49.2350856066943 | eexcv = 0 | estk = -833.484564186302 | ehbond = -342.163460119534 | exstk = -138.973074154081 | ecoaxstk = 0 | edh = 28.5918224981757 | epot = -1236.79419035505 | etot = -983.110362098188
+346500  ekin = 137.28975443138 |  erot = 144.147404125071 | edyn = 281.437158556451 | ebond = 39.4339823385925 | eexcv = 0 | estk = -838.439215473522 | ehbond = -341.037015814789 | exstk = -139.314103880155 | ecoaxstk = 0 | edh = 28.8202657208432 | epot = -1250.53608710903 | etot = -969.098928552579
+346600  ekin = 117.088249256202 |  erot = 123.396348023763 | edyn = 240.484597279965 | ebond = 39.6769457999035 | eexcv = 0 | estk = -807.945013546105 | ehbond = -341.942967976162 | exstk = -145.795303123116 | ecoaxstk = 0 | edh = 29.1460204435139 | epot = -1226.86031840197 | etot = -986.375721122001
+346700  ekin = 117.235225456293 |  erot = 134.172604744602 | edyn = 251.407830200895 | ebond = 45.2503722351351 | eexcv = 0 | estk = -827.774723123604 | ehbond = -324.985771728416 | exstk = -150.513639138501 | ecoaxstk = 0 | edh = 28.6340442177089 | epot = -1229.38971753768 | etot = -977.981887336782
+346800  ekin = 124.783894856465 |  erot = 128.554971801519 | edyn = 253.338866657984 | ebond = 37.4284720569704 | eexcv = 0 | estk = -825.149614318545 | ehbond = -332.268980305869 | exstk = -149.585467308898 | ecoaxstk = 0 | edh = 28.4606362054778 | epot = -1241.11495367086 | etot = -987.776087012879
+346900  ekin = 138.437759078839 |  erot = 124.70432308557 | edyn = 263.142082164409 | ebond = 45.3554589278727 | eexcv = 0 | estk = -826.266533621587 | ehbond = -358.829127835717 | exstk = -138.789692269289 | ecoaxstk = 0 | edh = 28.5640311047695 | epot = -1249.96586369395 | etot = -986.823781529541
+347000  ekin = 137.371970511049 |  erot = 125.056138683276 | edyn = 262.428109194325 | ebond = 41.4217558496778 | eexcv = 0 | estk = -819.097052458938 | ehbond = -336.906652444976 | exstk = -141.942418158739 | ecoaxstk = 0 | edh = 28.7583499459622 | epot = -1227.76601726701 | etot = -965.337908072688
+347100  ekin = 150.69112542979 |  erot = 128.161098623391 | edyn = 278.852224053181 | ebond = 42.3684289576309 | eexcv = 0 | estk = -818.37181915035 | ehbond = -352.218260813399 | exstk = -155.97146286536 | ecoaxstk = 0 | edh = 28.5498560384171 | epot = -1255.64325783306 | etot = -976.791033779881
+347200  ekin = 127.795884175846 |  erot = 123.478702929476 | edyn = 251.274587105322 | ebond = 43.3852369786812 | eexcv = 0 | estk = -806.942378948549 | ehbond = -327.839779363498 | exstk = -148.253307147077 | ecoaxstk = 0 | edh = 29.0385343133566 | epot = -1210.61169416709 | etot = -959.337107061765
+347300  ekin = 136.372146972074 |  erot = 137.301404839764 | edyn = 273.673551811839 | ebond = 42.641788932505 | eexcv = 0 | estk = -818.482110282031 | ehbond = -315.734246671361 | exstk = -145.348934586653 | ecoaxstk = 0 | edh = 29.2252371615094 | epot = -1207.69826544603 | etot = -934.024713634191
+347400  ekin = 146.13301225412 |  erot = 129.630750308737 | edyn = 275.763762562857 | ebond = 47.0455907246631 | eexcv = 0 | estk = -813.523943400088 | ehbond = -338.283811975218 | exstk = -148.104700333082 | ecoaxstk = 0 | edh = 28.9822588048222 | epot = -1223.8846061789 | etot = -948.120843616045
+347500  ekin = 156.121983577595 |  erot = 129.607095256413 | edyn = 285.729078834008 | ebond = 49.5282523585111 | eexcv = 0 | estk = -817.344176346191 | ehbond = -350.835521704541 | exstk = -144.205686597742 | ecoaxstk = 0 | edh = 29.0894475119372 | epot = -1233.76768477803 | etot = -948.038605944018
+347600  ekin = 141.773182425813 |  erot = 117.656520669802 | edyn = 259.429703095616 | ebond = 40.4546963258182 | eexcv = 0 | estk = -828.640085765755 | ehbond = -357.46056780194 | exstk = -141.752421819367 | ecoaxstk = 0 | edh = 29.430544768432 | epot = -1257.96783429281 | etot = -998.538131197196
+347700  ekin = 125.923949747583 |  erot = 130.950225349926 | edyn = 256.874175097509 | ebond = 42.4942060149209 | eexcv = 0 | estk = -827.779809226831 | ehbond = -339.383505576369 | exstk = -140.66619330276 | ecoaxstk = 0 | edh = 29.4453434034618 | epot = -1235.88995868758 | etot = -979.015783590068
+347800  ekin = 125.729808000899 |  erot = 127.061983129022 | edyn = 252.791791129921 | ebond = 48.5750592647491 | eexcv = 0 | estk = -809.004753176813 | ehbond = -332.123745268612 | exstk = -143.978048176073 | ecoaxstk = 0 | edh = 29.4501474128806 | epot = -1207.08133994387 | etot = -954.289548813947
+347900  ekin = 124.023728595058 |  erot = 132.355526071292 | edyn = 256.37925466635 | ebond = 50.2826930577134 | eexcv = 0 | estk = -820.899183075726 | ehbond = -339.416951418161 | exstk = -134.956242960992 | ecoaxstk = 0 | edh = 29.2862334113276 | epot = -1215.70345098584 | etot = -959.324196319487
+348000  ekin = 133.880313008207 |  erot = 143.145125855182 | edyn = 277.025438863389 | ebond = 39.7512435865969 | eexcv = 0 | estk = -823.576710254475 | ehbond = -333.671114653383 | exstk = -134.87567393709 | ecoaxstk = 0 | edh = 28.8286956985815 | epot = -1223.54355955977 | etot = -946.518120696381
+348100  ekin = 127.429943957771 |  erot = 131.656190170067 | edyn = 259.086134127838 | ebond = 40.0094373246288 | eexcv = 0 | estk = -805.902989444027 | ehbond = -325.906447838457 | exstk = -149.513570522147 | ecoaxstk = 0 | edh = 28.6094287002118 | epot = -1212.70414177979 | etot = -953.618007651953
+348200  ekin = 137.122542391323 |  erot = 120.776048093115 | edyn = 257.898590484438 | ebond = 46.5700908215167 | eexcv = 0 | estk = -831.22850232538 | ehbond = -318.007040868429 | exstk = -144.459742826121 | ecoaxstk = 0 | edh = 29.0063794978633 | epot = -1218.11881570055 | etot = -960.220225216113
+348300  ekin = 132.867991237421 |  erot = 125.796323828956 | edyn = 258.664315066377 | ebond = 39.2316807714536 | eexcv = 0 | estk = -827.219854985146 | ehbond = -339.093511333966 | exstk = -146.613416558418 | ecoaxstk = 0 | edh = 28.8643721581956 | epot = -1244.83072994788 | etot = -986.166414881504
+348400  ekin = 126.118278974086 |  erot = 128.365532722585 | edyn = 254.48381169667 | ebond = 44.9490217403094 | eexcv = 0 | estk = -824.71396691726 | ehbond = -355.20684025824 | exstk = -143.24536933806 | ecoaxstk = 0 | edh = 28.6574646409078 | epot = -1249.55969013234 | etot = -995.075878435673
+348500  ekin = 123.342270848755 |  erot = 131.629458512282 | edyn = 254.971729361037 | ebond = 48.4652960070594 | eexcv = 0 | estk = -822.358534456145 | ehbond = -361.069956735869 | exstk = -143.06974345315 | ecoaxstk = 0 | edh = 28.2301441098773 | epot = -1249.80279452823 | etot = -994.83106516719
+348600  ekin = 140.505785008295 |  erot = 124.481609467908 | edyn = 264.987394476203 | ebond = 41.4484395722277 | eexcv = 0 | estk = -815.967298937115 | ehbond = -350.844367532527 | exstk = -143.952415094848 | ecoaxstk = 0 | edh = 28.2616250004679 | epot = -1241.05401699179 | etot = -976.066622515592
+348700  ekin = 136.034268530486 |  erot = 129.511262640423 | edyn = 265.545531170909 | ebond = 39.7057954219699 | eexcv = 0 | estk = -817.071990503874 | ehbond = -333.44272846686 | exstk = -144.1720319831 | ecoaxstk = 0 | edh = 28.25183753704 | epot = -1226.72911799482 | etot = -961.183586823915
+348800  ekin = 127.845788794587 |  erot = 131.621919033371 | edyn = 259.467707827958 | ebond = 43.3236786366835 | eexcv = 0 | estk = -809.946875764181 | ehbond = -330.906205170923 | exstk = -148.681669183899 | ecoaxstk = 0 | edh = 28.5798270903163 | epot = -1217.631244392 | etot = -958.163536564045
+348900  ekin = 136.825032946739 |  erot = 130.389537930277 | edyn = 267.214570877016 | ebond = 43.9017454477807 | eexcv = 0 | estk = -827.084588054042 | ehbond = -324.610817817433 | exstk = -148.513936282543 | ecoaxstk = 0 | edh = 28.7819142188087 | epot = -1227.52568248743 | etot = -960.311111610413
+349000  ekin = 130.45662048738 |  erot = 126.754066585943 | edyn = 257.210687073323 | ebond = 39.6597185899115 | eexcv = 0 | estk = -849.828753027658 | ehbond = -339.426829477896 | exstk = -145.127877242741 | ecoaxstk = 0 | edh = 28.792668303844 | epot = -1265.93107285454 | etot = -1008.72038578122
+349100  ekin = 127.086979809123 |  erot = 127.493749213427 | edyn = 254.58072902255 | ebond = 46.5860751076928 | eexcv = 0 | estk = -847.290468283029 | ehbond = -341.248878924674 | exstk = -138.143973018239 | ecoaxstk = 0 | edh = 28.8636673437211 | epot = -1251.23357777453 | etot = -996.652848751978
+349200  ekin = 130.249168797922 |  erot = 125.872576277267 | edyn = 256.121745075189 | ebond = 42.6570689675515 | eexcv = 0 | estk = -816.76000658543 | ehbond = -352.668470675266 | exstk = -142.686549659552 | ecoaxstk = 0 | edh = 28.875496550027 | epot = -1240.58246140267 | etot = -984.46071632748
+349300  ekin = 120.630921528792 |  erot = 138.057803667828 | edyn = 258.68872519662 | ebond = 45.2206929758445 | eexcv = 0 | estk = -817.744578335488 | ehbond = -340.534456763367 | exstk = -143.29217125977 | ecoaxstk = 0 | edh = 29.0110326176592 | epot = -1227.33948076512 | etot = -968.650755568501
+349400  ekin = 131.621017844253 |  erot = 123.897281217653 | edyn = 255.518299061906 | ebond = 38.5222142917018 | eexcv = 0 | estk = -820.035269545518 | ehbond = -352.623125531931 | exstk = -138.59498874497 | ecoaxstk = 0 | edh = 28.8355845509272 | epot = -1243.89558497979 | etot = -988.377285917884
+349500  ekin = 141.233965692977 |  erot = 127.131598462481 | edyn = 268.365564155459 | ebond = 37.6332434789531 | eexcv = 0 | estk = -828.685884136199 | ehbond = -328.332692914401 | exstk = -155.51800796017 | ecoaxstk = 0 | edh = 28.4840515169476 | epot = -1246.41929001487 | etot = -978.05372585941
+349600  ekin = 128.542463064557 |  erot = 140.169176985175 | edyn = 268.711640049733 | ebond = 33.5543708402491 | eexcv = 0 | estk = -812.106469547631 | ehbond = -322.147044515638 | exstk = -147.959372270648 | ecoaxstk = 0 | edh = 28.6503110066413 | epot = -1220.00820448703 | etot = -951.296564437294
+349700  ekin = 138.237686464622 |  erot = 127.289958314136 | edyn = 265.527644778759 | ebond = 50.4162305342788 | eexcv = 0 | estk = -821.203830921621 | ehbond = -315.174276342917 | exstk = -148.294449475772 | ecoaxstk = 0 | edh = 28.6958019156742 | epot = -1205.56052429036 | etot = -940.032879511598
+349800  ekin = 140.138457038654 |  erot = 157.644006700829 | edyn = 297.782463739483 | ebond = 35.635220433408 | eexcv = 0 | estk = -800.065975486769 | ehbond = -359.896716225011 | exstk = -142.002433950051 | ecoaxstk = 0 | edh = 28.7502747052527 | epot = -1237.57963052317 | etot = -939.797166783687
+349900  ekin = 128.317675738251 |  erot = 132.870944988538 | edyn = 261.18862072679 | ebond = 46.9995560113282 | eexcv = 0 | estk = -822.418335019485 | ehbond = -339.017884251457 | exstk = -136.961461749261 | ecoaxstk = 0 | edh = 28.9523748649344 | epot = -1222.44575014394 | etot = -961.257129417151
+350000  ekin = 145.949039965385 |  erot = 136.070709522451 | edyn = 282.019749487836 | ebond = 40.0126857196209 | eexcv = 0 | estk = -832.657776423059 | ehbond = -350.128176044398 | exstk = -138.12881837306 | ecoaxstk = 0 | edh = 29.3770278603995 | epot = -1251.5250572605 | etot = -969.50530777266
+350100  ekin = 136.825197132551 |  erot = 119.687141473301 | edyn = 256.512338605852 | ebond = 38.8101632807434 | eexcv = 0 | estk = -814.518330427774 | ehbond = -342.110744474225 | exstk = -147.606047220142 | ecoaxstk = 0 | edh = 29.9388663386479 | epot = -1235.48609250275 | etot = -978.973753896898
+350200  ekin = 137.77960268283 |  erot = 126.644584580131 | edyn = 264.424187262961 | ebond = 39.049540200505 | eexcv = 0 | estk = -803.979719556005 | ehbond = -334.927238877602 | exstk = -145.041710614911 | ecoaxstk = 0 | edh = 29.58028478133 | epot = -1215.31884406668 | etot = -950.894656803722
+350300  ekin = 130.006118271695 |  erot = 139.945240207503 | edyn = 269.951358479198 | ebond = 36.119587645848 | eexcv = 0 | estk = -825.757451818173 | ehbond = -322.10655159887 | exstk = -144.180735303865 | ecoaxstk = 0 | edh = 29.5616691923961 | epot = -1226.36348188266 | etot = -956.412123403467
+350400  ekin = 126.31712206713 |  erot = 123.064706741554 | edyn = 249.381828808684 | ebond = 38.104144190973 | eexcv = 0 | estk = -831.599514739162 | ehbond = -323.778798586369 | exstk = -150.138101291066 | ecoaxstk = 0 | edh = 29.202537190597 | epot = -1238.20973323503 | etot = -988.827904426343
+350500  ekin = 120.736885191889 |  erot = 137.194895359949 | edyn = 257.931780551838 | ebond = 45.9854219886882 | eexcv = 0 | estk = -825.202317822163 | ehbond = -321.382906841624 | exstk = -147.537876494305 | ecoaxstk = 0 | edh = 29.3544861495669 | epot = -1218.78319301984 | etot = -960.851412467997
+350600  ekin = 122.386395432534 |  erot = 136.040353427269 | edyn = 258.426748859803 | ebond = 43.5880666814319 | eexcv = 0 | estk = -822.98604404776 | ehbond = -317.063390251136 | exstk = -149.25700293698 | ecoaxstk = 0 | edh = 29.4773756021918 | epot = -1216.24099495225 | etot = -957.814246092449
+350700  ekin = 139.025869687881 |  erot = 131.641878122057 | edyn = 270.667747809938 | ebond = 39.039499743815 | eexcv = 0 | estk = -813.622541613624 | ehbond = -336.645756165163 | exstk = -159.49031453144 | ecoaxstk = 0 | edh = 28.8549851264066 | epot = -1241.86412744 | etot = -971.196379630066
+350800  ekin = 119.731163349368 |  erot = 138.427443444166 | edyn = 258.158606793533 | ebond = 41.4405375482768 | eexcv = 0 | estk = -806.74595092033 | ehbond = -335.675520479015 | exstk = -143.758062667224 | ecoaxstk = 0 | edh = 28.7011836812389 | epot = -1216.03781283705 | etot = -957.879206043519
+350900  ekin = 139.924756089433 |  erot = 135.013336465232 | edyn = 274.938092554664 | ebond = 34.93298597179 | eexcv = 0 | estk = -828.79959295614 | ehbond = -331.907425968742 | exstk = -151.64334366071 | ecoaxstk = 0 | edh = 28.5857864207774 | epot = -1248.83159019302 | etot = -973.89349763836
+351000  ekin = 127.216922785244 |  erot = 130.330749482195 | edyn = 257.54767226744 | ebond = 42.5946865928926 | eexcv = 0 | estk = -796.691219816292 | ehbond = -350.04454616966 | exstk = -153.16593180329 | ecoaxstk = 0 | edh = 28.1340498544822 | epot = -1229.17296134187 | etot = -971.625289074428
+351100  ekin = 135.392093772869 |  erot = 129.504085316512 | edyn = 264.896179089381 | ebond = 44.1281597055935 | eexcv = 0 | estk = -821.729019390101 | ehbond = -351.762175518239 | exstk = -144.445986062437 | ecoaxstk = 0 | edh = 28.4141738366011 | epot = -1245.39484742858 | etot = -980.498668339202
+351200  ekin = 133.547198103144 |  erot = 146.270028856487 | edyn = 279.817226959631 | ebond = 41.5229548275357 | eexcv = 0 | estk = -834.491584035768 | ehbond = -328.105888380346 | exstk = -150.636439194917 | ecoaxstk = 0 | edh = 28.688058944581 | epot = -1243.02289783891 | etot = -963.205670879284
+351300  ekin = 132.588506992447 |  erot = 141.415989370489 | edyn = 274.004496362936 | ebond = 35.8471999038456 | eexcv = 0 | estk = -822.494827875338 | ehbond = -331.197007811925 | exstk = -147.789403561709 | ecoaxstk = 0 | edh = 28.7313150025091 | epot = -1236.90272434262 | etot = -962.89822797968
+351400  ekin = 145.806127311985 |  erot = 139.281571458297 | edyn = 285.087698770282 | ebond = 38.3331973971454 | eexcv = 0 | estk = -804.043094730883 | ehbond = -346.664891695241 | exstk = -147.612125072843 | ecoaxstk = 0 | edh = 28.6436610201589 | epot = -1231.34325308166 | etot = -946.255554311382
+351500  ekin = 153.002878117178 |  erot = 144.078699814686 | edyn = 297.081577931864 | ebond = 45.5112523468863 | eexcv = 0 | estk = -809.126171224347 | ehbond = -333.306447217594 | exstk = -145.433024332544 | ecoaxstk = 0 | edh = 29.2449954225311 | epot = -1213.10939500507 | etot = -916.027817073205
+351600  ekin = 137.104997251588 |  erot = 140.806071857084 | edyn = 277.911069108673 | ebond = 39.3720419538573 | eexcv = 0 | estk = -808.611666238299 | ehbond = -318.18384056708 | exstk = -138.465615884625 | ecoaxstk = 0 | edh = 29.7466969370705 | epot = -1196.14238379908 | etot = -918.231314690403
+351700  ekin = 116.332292820421 |  erot = 122.39387036492 | edyn = 238.726163185341 | ebond = 45.182106044576 | eexcv = 0 | estk = -805.77584838101 | ehbond = -332.631992410549 | exstk = -142.981633262542 | ecoaxstk = 0 | edh = 29.5055640582393 | epot = -1206.70180395129 | etot = -967.975640765944
+351800  ekin = 144.559189572315 |  erot = 124.934110157275 | edyn = 269.49329972959 | ebond = 46.9111042530131 | eexcv = 0 | estk = -814.331137762441 | ehbond = -334.820591473372 | exstk = -145.399934446558 | ecoaxstk = 0 | edh = 29.5164147029371 | epot = -1218.12414472642 | etot = -948.630844996832
+351900  ekin = 121.762554674018 |  erot = 132.048561754279 | edyn = 253.811116428297 | ebond = 49.8937618636014 | eexcv = 0 | estk = -831.215224349298 | ehbond = -314.50973214913 | exstk = -134.147856099726 | ecoaxstk = 0 | edh = 29.9045830102318 | epot = -1200.07446772432 | etot = -946.263351296024
+352000  ekin = 128.483092851346 |  erot = 136.874341286919 | edyn = 265.357434138264 | ebond = 41.9409547556345 | eexcv = 0 | estk = -830.016105465081 | ehbond = -321.264081023469 | exstk = -143.463854816996 | ecoaxstk = 0 | edh = 30.3802326959179 | epot = -1222.42285385399 | etot = -957.065419715729
+352100  ekin = 130.518703461364 |  erot = 137.441571509962 | edyn = 267.960274971326 | ebond = 46.8591920127632 | eexcv = 0 | estk = -822.946291851009 | ehbond = -330.851579057313 | exstk = -138.580374331273 | ecoaxstk = 0 | edh = 30.1551117303862 | epot = -1215.36394149645 | etot = -947.40366652512
+352200  ekin = 130.814415136172 |  erot = 133.418884548763 | edyn = 264.233299684936 | ebond = 44.1240022001198 | eexcv = 0 | estk = -830.952088172236 | ehbond = -331.398049179072 | exstk = -134.555822050264 | ecoaxstk = 0 | edh = 30.2187572854228 | epot = -1222.56319991603 | etot = -958.329900231095
+352300  ekin = 128.609543679027 |  erot = 149.661618726082 | edyn = 278.271162405109 | ebond = 46.8448242849815 | eexcv = 0 | estk = -818.689917988519 | ehbond = -341.409606584171 | exstk = -143.901625803699 | ecoaxstk = 0 | edh = 29.6778335465856 | epot = -1227.47849254482 | etot = -949.207330139713
+352400  ekin = 144.201544468593 |  erot = 125.009898563264 | edyn = 269.211443031858 | ebond = 38.3546413068728 | eexcv = 0 | estk = -827.957214026062 | ehbond = -339.842638163829 | exstk = -138.562402972012 | ecoaxstk = 0 | edh = 30.1179196516246 | epot = -1237.88969420341 | etot = -968.678251171548
+352500  ekin = 133.383003189417 |  erot = 127.976070257096 | edyn = 261.359073446514 | ebond = 41.7034785129044 | eexcv = 0 | estk = -828.551945606118 | ehbond = -347.752122962487 | exstk = -131.750308499789 | ecoaxstk = 0 | edh = 30.3795821033748 | epot = -1235.97131645212 | etot = -974.612243005602
+352600  ekin = 123.239110822548 |  erot = 120.466864736793 | edyn = 243.705975559341 | ebond = 42.7954621519346 | eexcv = 0 | estk = -827.189732196973 | ehbond = -332.835045247845 | exstk = -141.549187965507 | ecoaxstk = 0 | edh = 30.3993324671991 | epot = -1228.37917079119 | etot = -984.673195231849
+352700  ekin = 135.548693285092 |  erot = 147.138988725943 | edyn = 282.687682011035 | ebond = 32.8905740622034 | eexcv = 0 | estk = -822.471188754361 | ehbond = -336.670131350254 | exstk = -143.351573080031 | ecoaxstk = 0 | edh = 29.4487021578487 | epot = -1240.15361696459 | etot = -957.465934953559
+352800  ekin = 125.38851195049 |  erot = 130.520791088668 | edyn = 255.909303039158 | ebond = 42.8305209931321 | eexcv = 0 | estk = -799.449369364215 | ehbond = -339.840570159221 | exstk = -142.32512032864 | ecoaxstk = 0 | edh = 29.4950464065053 | epot = -1209.28949245244 | etot = -953.380189413281
+352900  ekin = 135.364886384111 |  erot = 129.586096842117 | edyn = 264.950983226228 | ebond = 38.1360282152437 | eexcv = 0 | estk = -817.005024362591 | ehbond = -342.408290582018 | exstk = -145.521819208878 | ecoaxstk = 0 | edh = 29.3908551345818 | epot = -1237.40825080366 | etot = -972.457267577434
+353000  ekin = 140.394310767079 |  erot = 114.975770829845 | edyn = 255.370081596924 | ebond = 50.5102574768497 | eexcv = 0 | estk = -822.90910268628 | ehbond = -334.181589261047 | exstk = -139.821713775884 | ecoaxstk = 0 | edh = 29.3457210085668 | epot = -1217.0564272378 | etot = -961.686345640872
+353100  ekin = 139.228733622893 |  erot = 114.08797399817 | edyn = 253.316707621064 | ebond = 36.208060030508 | eexcv = 0 | estk = -822.234971648531 | ehbond = -325.983249341755 | exstk = -140.203324606774 | ecoaxstk = 0 | edh = 29.7449773350515 | epot = -1222.4685082315 | etot = -969.151800610437
+353200  ekin = 134.427320810883 |  erot = 119.562473756036 | edyn = 253.98979456692 | ebond = 40.5052173103989 | eexcv = 0 | estk = -802.719761252321 | ehbond = -323.034737331005 | exstk = -146.281555448487 | ecoaxstk = 0 | edh = 29.0610509648278 | epot = -1202.46978575659 | etot = -948.479991189666
+353300  ekin = 119.793228852958 |  erot = 142.465687476763 | edyn = 262.258916329721 | ebond = 40.925718648405 | eexcv = 0 | estk = -818.568142133589 | ehbond = -328.323408868576 | exstk = -151.511503387978 | ecoaxstk = 0 | edh = 29.2962919712392 | epot = -1228.1810437705 | etot = -965.922127440778
+353400  ekin = 136.830130304621 |  erot = 153.592853300283 | edyn = 290.422983604904 | ebond = 41.4902107746501 | eexcv = 0 | estk = -828.948533532203 | ehbond = -328.812981646662 | exstk = -146.601530208158 | ecoaxstk = 0 | edh = 29.319643388342 | epot = -1233.55319122403 | etot = -943.130207619127
+353500  ekin = 134.580750349172 |  erot = 129.543846135998 | edyn = 264.12459648517 | ebond = 43.0166625900199 | eexcv = 0 | estk = -806.878127092289 | ehbond = -320.449663713048 | exstk = -154.909956959679 | ecoaxstk = 0 | edh = 29.3590691726364 | epot = -1209.86201600236 | etot = -945.737419517189
+353600  ekin = 114.018205926984 |  erot = 130.414960479798 | edyn = 244.433166406782 | ebond = 46.7296935409764 | eexcv = 0 | estk = -827.219221608025 | ehbond = -330.444966537482 | exstk = -148.184716593623 | ecoaxstk = 0 | edh = 29.6595872518661 | epot = -1229.45962394629 | etot = -985.026457539507
+353700  ekin = 130.332104575295 |  erot = 142.42628003085 | edyn = 272.758384606146 | ebond = 40.034649487352 | eexcv = 0 | estk = -834.159349671467 | ehbond = -327.376982620954 | exstk = -146.801727804011 | ecoaxstk = 0 | edh = 29.9137357768465 | epot = -1238.38967483223 | etot = -965.631290226088
+353800  ekin = 133.487849542634 |  erot = 155.090275290794 | edyn = 288.578124833428 | ebond = 44.8804995625691 | eexcv = 0 | estk = -824.048490282696 | ehbond = -339.167300559612 | exstk = -147.404315791234 | ecoaxstk = 0 | edh = 29.8179719265237 | epot = -1235.92163514445 | etot = -947.343510311021
+353900  ekin = 127.338384083896 |  erot = 135.405990040094 | edyn = 262.74437412399 | ebond = 33.8423315230408 | eexcv = 0 | estk = -831.558037850595 | ehbond = -329.860069978317 | exstk = -135.621876778648 | ecoaxstk = 0 | edh = 30.0657306461207 | epot = -1233.1319224384 | etot = -970.387548314408
+354000  ekin = 153.060679910505 |  erot = 135.447163735853 | edyn = 288.507843646359 | ebond = 41.9421349963125 | eexcv = 0 | estk = -858.712041760137 | ehbond = -326.47960352 | exstk = -134.885208048146 | ecoaxstk = 0 | edh = 30.3225668967741 | epot = -1247.8121514352 | etot = -959.304307788838
+354100  ekin = 124.591951645042 |  erot = 153.096424819115 | edyn = 277.688376464157 | ebond = 43.3286507971887 | eexcv = 0 | estk = -828.959387178073 | ehbond = -335.806663790581 | exstk = -136.826567832681 | ecoaxstk = 0 | edh = 30.637528001531 | epot = -1227.62644000262 | etot = -949.938063538458
+354200  ekin = 121.062227450638 |  erot = 119.656597222633 | edyn = 240.71882467327 | ebond = 42.4150809773274 | eexcv = 0 | estk = -843.826841061905 | ehbond = -324.764689278819 | exstk = -138.68651587269 | ecoaxstk = 0 | edh = 30.7802576589069 | epot = -1234.08270757718 | etot = -993.363882903909
+354300  ekin = 133.734453879443 |  erot = 131.378625882766 | edyn = 265.113079762209 | ebond = 37.3799057849072 | eexcv = 0 | estk = -841.915691168887 | ehbond = -316.849290267857 | exstk = -127.532402902629 | ecoaxstk = 0 | edh = 31.2765153881548 | epot = -1217.64096316631 | etot = -952.527883404102
+354400  ekin = 137.909416659582 |  erot = 135.57091973198 | edyn = 273.480336391562 | ebond = 45.4227581095298 | eexcv = 0.405654794412762 | estk = -832.238700569735 | ehbond = -313.635769331109 | exstk = -144.025869434813 | ecoaxstk = 0 | edh = 31.5098867850943 | epot = -1212.56203964662 | etot = -939.081703255058
+354500  ekin = 141.875926478778 |  erot = 122.477570492313 | edyn = 264.35349697109 | ebond = 36.7287488381838 | eexcv = 0 | estk = -818.516855821194 | ehbond = -330.027279432754 | exstk = -137.538862196726 | ecoaxstk = 0 | edh = 30.9456448247723 | epot = -1218.40860378772 | etot = -954.055106816626
+354600  ekin = 140.633274381049 |  erot = 123.971908478542 | edyn = 264.605182859592 | ebond = 36.5918856666793 | eexcv = 0 | estk = -833.656056729461 | ehbond = -341.902125228861 | exstk = -136.284643384675 | ecoaxstk = 0 | edh = 31.0521948995828 | epot = -1244.19874477673 | etot = -979.593561917143
+354700  ekin = 126.658113739766 |  erot = 112.822225881038 | edyn = 239.480339620805 | ebond = 46.7267400302657 | eexcv = 0 | estk = -825.193269034948 | ehbond = -344.57872957068 | exstk = -140.141186325987 | ecoaxstk = 0 | edh = 30.5246716815186 | epot = -1232.66177321983 | etot = -993.181433599026
+354800  ekin = 120.166348328283 |  erot = 146.950213437658 | edyn = 267.116561765941 | ebond = 38.0490716343502 | eexcv = 0 | estk = -828.646466765824 | ehbond = -335.552127939279 | exstk = -142.808267101091 | ecoaxstk = 0 | edh = 30.2275713467093 | epot = -1238.73021882513 | etot = -971.613657059194
+354900  ekin = 134.995457688202 |  erot = 132.731504649205 | edyn = 267.726962337407 | ebond = 43.557417042338 | eexcv = 0 | estk = -814.669490664817 | ehbond = -333.663782548925 | exstk = -144.450215898927 | ecoaxstk = 0 | edh = 30.1392170430045 | epot = -1219.08685502733 | etot = -951.35989268992
+355000  ekin = 143.783058674825 |  erot = 130.962588977732 | edyn = 274.745647652557 | ebond = 41.2861758529842 | eexcv = 0 | estk = -822.068728343734 | ehbond = -300.958257032066 | exstk = -141.217236280263 | ecoaxstk = 0 | edh = 30.693052123984 | epot = -1192.26499367909 | etot = -917.519346026538
+355100  ekin = 137.448891756419 |  erot = 140.634943009317 | edyn = 278.083834765736 | ebond = 44.8779406839126 | eexcv = 0 | estk = -824.47126987937 | ehbond = -331.665637894437 | exstk = -135.77619102997 | ecoaxstk = 0 | edh = 30.1297983115379 | epot = -1216.90535980833 | etot = -938.82152504259
+355200  ekin = 144.155801277516 |  erot = 133.944610091051 | edyn = 278.100411368567 | ebond = 36.5291357185825 | eexcv = 0 | estk = -813.898820377964 | ehbond = -325.81763668717 | exstk = -153.51999037144 | ecoaxstk = 0 | edh = 29.9444795507972 | epot = -1226.76283216719 | etot = -948.662420798628
+355300  ekin = 137.640020923432 |  erot = 136.445948654561 | edyn = 274.085969577993 | ebond = 42.156035874178 | eexcv = 0 | estk = -831.39302020148 | ehbond = -345.408469902302 | exstk = -135.771862750559 | ecoaxstk = 0 | edh = 30.1831668264809 | epot = -1240.23415015368 | etot = -966.14818057569
+355400  ekin = 125.878809907988 |  erot = 137.835173152826 | edyn = 263.713983060815 | ebond = 38.935189076377 | eexcv = 0.00857617750797867 | estk = -831.037574469 | ehbond = -321.159154034948 | exstk = -138.333445679126 | ecoaxstk = 0 | edh = 30.0645158060264 | epot = -1221.52189312316 | etot = -957.807910062348
+355500  ekin = 121.565374811191 |  erot = 132.76707204282 | edyn = 254.332446854012 | ebond = 35.1765162720661 | eexcv = 0 | estk = -836.050229335865 | ehbond = -354.070595920414 | exstk = -145.040806180917 | ecoaxstk = 0 | edh = 29.7903129142197 | epot = -1270.19480225091 | etot = -1015.8623553969
+355600  ekin = 114.130631200188 |  erot = 134.805836774653 | edyn = 248.936467974842 | ebond = 47.9642696980999 | eexcv = 0 | estk = -813.640991207582 | ehbond = -330.759563037119 | exstk = -135.336725488835 | ecoaxstk = 0 | edh = 29.7315775917284 | epot = -1202.04143244371 | etot = -953.104964468866
+355700  ekin = 135.529959158318 |  erot = 134.29628866709 | edyn = 269.826247825408 | ebond = 43.4301987337495 | eexcv = 0 | estk = -835.451680800001 | ehbond = -341.602647998328 | exstk = -139.599960752136 | ecoaxstk = 0 | edh = 29.5581640290003 | epot = -1243.66592678772 | etot = -973.839678962307
+355800  ekin = 136.153967662279 |  erot = 111.759038720244 | edyn = 247.913006382523 | ebond = 38.9237563022278 | eexcv = 0 | estk = -838.988112162171 | ehbond = -323.800104280203 | exstk = -138.414620433656 | ecoaxstk = 0 | edh = 29.8214670140613 | epot = -1232.45761355974 | etot = -984.544607177218
+355900  ekin = 120.494813496621 |  erot = 123.196890905866 | edyn = 243.691704402487 | ebond = 39.2565930340762 | eexcv = 0 | estk = -835.322731866071 | ehbond = -335.384336772289 | exstk = -139.600603162128 | ecoaxstk = 0 | edh = 29.9994779342832 | epot = -1241.05160083213 | etot = -997.359896429641
+356000  ekin = 117.678177953664 |  erot = 133.244424381823 | edyn = 250.922602335487 | ebond = 42.0080318575966 | eexcv = 0 | estk = -851.401805788313 | ehbond = -335.257685413171 | exstk = -134.136123101383 | ecoaxstk = 0 | edh = 29.4606321230981 | epot = -1249.32695032217 | etot = -998.404347986686
+356100  ekin = 120.450433876433 |  erot = 135.314756280044 | edyn = 255.765190156476 | ebond = 48.4074819305087 | eexcv = 0 | estk = -838.682267974885 | ehbond = -322.251462150002 | exstk = -150.647793040714 | ecoaxstk = 0 | edh = 29.042942634534 | epot = -1234.13109860056 | etot = -978.365908444081
+356200  ekin = 145.17393989768 |  erot = 135.676537469012 | edyn = 280.850477366692 | ebond = 45.0742789411945 | eexcv = 0 | estk = -831.654588118901 | ehbond = -354.012980747774 | exstk = -144.774531182647 | ecoaxstk = 0 | edh = 29.0936888431989 | epot = -1256.27413226493 | etot = -975.423654898235
+356300  ekin = 148.524691539078 |  erot = 134.819253076736 | edyn = 283.343944615814 | ebond = 40.0384662673485 | eexcv = 0 | estk = -827.472121948509 | ehbond = -335.367149271645 | exstk = -137.815488026649 | ecoaxstk = 0 | edh = 29.3312882204255 | epot = -1231.28500475903 | etot = -947.941060143215
+356400  ekin = 138.220115838709 |  erot = 132.417094795577 | edyn = 270.637210634286 | ebond = 42.2605945195213 | eexcv = 0 | estk = -813.202322187718 | ehbond = -313.918211586218 | exstk = -152.591634900264 | ecoaxstk = 0 | edh = 29.3912306954551 | epot = -1208.06034345922 | etot = -937.423132824938
+356500  ekin = 140.358163518604 |  erot = 128.992077561225 | edyn = 269.35024107983 | ebond = 46.198083357934 | eexcv = 0 | estk = -817.096397352958 | ehbond = -332.84659195737 | exstk = -135.108581501845 | ecoaxstk = 0 | edh = 29.5919551334876 | epot = -1209.26153232075 | etot = -939.911291240922
+356600  ekin = 142.131697745752 |  erot = 138.263073849135 | edyn = 280.394771594887 | ebond = 46.3067940256394 | eexcv = 0 | estk = -820.459217945056 | ehbond = -321.83384557258 | exstk = -137.851437943445 | ecoaxstk = 0 | edh = 29.3970241165732 | epot = -1204.44068331887 | etot = -924.045911723981
+356700  ekin = 155.580498473773 |  erot = 118.367066872455 | edyn = 273.947565346229 | ebond = 42.84731397633 | eexcv = 0 | estk = -823.44673186492 | ehbond = -334.794266896115 | exstk = -147.4599783976 | ecoaxstk = 0 | edh = 28.6222041400974 | epot = -1234.23145904221 | etot = -960.283893695979
+356800  ekin = 132.402173422097 |  erot = 156.977871120236 | edyn = 289.380044542333 | ebond = 45.4731479008214 | eexcv = 0 | estk = -821.936747035534 | ehbond = -308.347701020378 | exstk = -149.940320947356 | ecoaxstk = 0 | edh = 28.7844354662441 | epot = -1205.9671856362 | etot = -916.587141093868
+356900  ekin = 144.205910899756 |  erot = 119.725711521718 | edyn = 263.931622421474 | ebond = 43.1447945564137 | eexcv = 0 | estk = -827.069484761973 | ehbond = -318.871764703268 | exstk = -139.712710975427 | ecoaxstk = 0 | edh = 29.3930816181102 | epot = -1213.11608426614 | etot = -949.18446184467
+357000  ekin = 126.210082492517 |  erot = 129.380110330221 | edyn = 255.590192822738 | ebond = 40.8832524068543 | eexcv = 0 | estk = -823.665368323408 | ehbond = -327.89676525255 | exstk = -140.621021329907 | ecoaxstk = 0 | edh = 29.2897530130826 | epot = -1222.01014948593 | etot = -966.41995666319
+357100  ekin = 134.406696027108 |  erot = 124.0078771713 | edyn = 258.414573198409 | ebond = 44.0011009736398 | eexcv = 0 | estk = -815.79484205696 | ehbond = -349.802625169846 | exstk = -143.44593769899 | ecoaxstk = 0 | edh = 29.1990874730348 | epot = -1235.84321647912 | etot = -977.428643280712
+357200  ekin = 125.170549280393 |  erot = 143.351394601358 | edyn = 268.521943881751 | ebond = 42.9815781809184 | eexcv = 0 | estk = -825.99063831396 | ehbond = -358.743073025606 | exstk = -139.215092864347 | ecoaxstk = 0 | edh = 29.1291360101583 | epot = -1251.83809001284 | etot = -983.316146131086
+357300  ekin = 114.892467889773 |  erot = 138.020302179065 | edyn = 252.912770068838 | ebond = 41.6137240142648 | eexcv = 0 | estk = -815.60116484444 | ehbond = -335.196088642054 | exstk = -139.343875200244 | ecoaxstk = 0 | edh = 29.2754720413101 | epot = -1219.25193263116 | etot = -966.339162562326
+357400  ekin = 122.361640577684 |  erot = 122.340042054401 | edyn = 244.701682632085 | ebond = 41.2831861208832 | eexcv = 0 | estk = -819.845816485877 | ehbond = -338.664607328171 | exstk = -145.307430474949 | ecoaxstk = 0 | edh = 29.0998366354543 | epot = -1233.43483153266 | etot = -988.733148900574
+357500  ekin = 124.136437061849 |  erot = 117.817497105542 | edyn = 241.95393416739 | ebond = 39.6717159776847 | eexcv = 0 | estk = -818.046232508887 | ehbond = -333.89783228736 | exstk = -150.188830366553 | ecoaxstk = 0 | edh = 28.755428531173 | epot = -1233.70575065394 | etot = -991.751816486552
+357600  ekin = 138.200028116155 |  erot = 121.388728922188 | edyn = 259.588757038343 | ebond = 34.5212753442177 | eexcv = 0 | estk = -833.464498935901 | ehbond = -337.179515768233 | exstk = -139.988592098996 | ecoaxstk = 0 | edh = 28.1964700649891 | epot = -1247.91486139392 | etot = -988.326104355581
+357700  ekin = 130.080656741603 |  erot = 126.341266464618 | edyn = 256.421923206221 | ebond = 31.4909791559144 | eexcv = 0 | estk = -816.226853243715 | ehbond = -345.917356561036 | exstk = -150.11873899882 | ecoaxstk = 0 | edh = 27.7919488893122 | epot = -1252.98002075834 | etot = -996.558097552123
+357800  ekin = 131.149677303938 |  erot = 130.277790167258 | edyn = 261.427467471195 | ebond = 42.0025180644169 | eexcv = 0 | estk = -808.947374530814 | ehbond = -349.193793878667 | exstk = -146.412642260112 | ecoaxstk = 0 | edh = 28.365818363723 | epot = -1234.18547424145 | etot = -972.758006770257
+357900  ekin = 125.147029366713 |  erot = 123.017727074884 | edyn = 248.164756441597 | ebond = 40.8812183004589 | eexcv = 0 | estk = -806.522147533647 | ehbond = -337.189906325615 | exstk = -147.266239131793 | ecoaxstk = 0 | edh = 28.5859545182583 | epot = -1221.51112017234 | etot = -973.34636373074
+358000  ekin = 134.989009462649 |  erot = 128.847587089021 | edyn = 263.83659655167 | ebond = 42.054950149428 | eexcv = 0 | estk = -798.539280277052 | ehbond = -347.229418682566 | exstk = -148.966349261879 | ecoaxstk = 0 | edh = 28.4037409358405 | epot = -1224.27635713623 | etot = -960.439760584559
+358100  ekin = 136.311404002065 |  erot = 142.692654638092 | edyn = 279.004058640157 | ebond = 36.2559382170152 | eexcv = 0 | estk = -802.989478816436 | ehbond = -343.020397154767 | exstk = -147.745468153377 | ecoaxstk = 0 | edh = 27.7583812615852 | epot = -1229.74102464598 | etot = -950.736966005822
+358200  ekin = 130.436152747334 |  erot = 131.914901105521 | edyn = 262.351053852855 | ebond = 36.0401978446986 | eexcv = 0 | estk = -828.618634363658 | ehbond = -323.408364108108 | exstk = -133.140407867591 | ecoaxstk = 0 | edh = 28.5868696575848 | epot = -1220.54033883707 | etot = -958.189284984219
+358300  ekin = 131.737114114941 |  erot = 132.73759107135 | edyn = 264.474705186291 | ebond = 43.2626691181346 | eexcv = 0 | estk = -826.663951303395 | ehbond = -348.589234244086 | exstk = -148.218461588631 | ecoaxstk = 0 | edh = 28.7692859785485 | epot = -1251.43969203943 | etot = -986.964986853139
+358400  ekin = 134.549786988521 |  erot = 142.525519367494 | edyn = 277.075306356015 | ebond = 40.7152574076154 | eexcv = 0 | estk = -801.569753773353 | ehbond = -350.309590976168 | exstk = -152.774523864 | ecoaxstk = 0 | edh = 28.8166775523076 | epot = -1235.1219336536 | etot = -958.046627297583
+358500  ekin = 134.904719922814 |  erot = 137.630901291968 | edyn = 272.535621214781 | ebond = 38.7935745597387 | eexcv = 0 | estk = -827.300889486444 | ehbond = -339.515113361708 | exstk = -134.197973834583 | ecoaxstk = 0 | edh = 29.2211224602052 | epot = -1232.99927966279 | etot = -960.46365844801
+358600  ekin = 137.910383485443 |  erot = 126.949639802096 | edyn = 264.860023287539 | ebond = 36.9074767329503 | eexcv = 0 | estk = -835.070766212946 | ehbond = -340.225091753728 | exstk = -153.859642625407 | ecoaxstk = 0 | edh = 29.2397476562496 | epot = -1263.00827620288 | etot = -998.148252915342
+358700  ekin = 117.196198359567 |  erot = 130.233620239111 | edyn = 247.429818598678 | ebond = 41.8229958376157 | eexcv = 0 | estk = -816.524025249585 | ehbond = -349.522508582866 | exstk = -141.590350667243 | ecoaxstk = 0 | edh = 29.069253436669 | epot = -1236.74463522541 | etot = -989.314816626731
+358800  ekin = 137.67481959198 |  erot = 140.269638915712 | edyn = 277.944458507691 | ebond = 41.9480079056316 | eexcv = 0 | estk = -824.753280646973 | ehbond = -344.883088730596 | exstk = -143.783288943869 | ecoaxstk = 0 | edh = 29.5364960036327 | epot = -1241.93515441217 | etot = -963.990695904483
+358900  ekin = 127.733580397879 |  erot = 122.786810348009 | edyn = 250.520390745889 | ebond = 40.1544928918189 | eexcv = 0 | estk = -827.493648562387 | ehbond = -346.332858203466 | exstk = -144.034778983519 | ecoaxstk = 0 | edh = 29.5271065758786 | epot = -1248.17968628167 | etot = -997.659295535785
+359000  ekin = 120.676255327508 |  erot = 141.425459311345 | edyn = 262.101714638853 | ebond = 35.8009386833706 | eexcv = 0 | estk = -822.282162910524 | ehbond = -347.814117797537 | exstk = -147.099991965202 | ecoaxstk = 0 | edh = 29.4475306918299 | epot = -1251.94780329806 | etot = -989.846088659209
+359100  ekin = 139.076336617352 |  erot = 128.146417253694 | edyn = 267.222753871046 | ebond = 42.5857893556535 | eexcv = 0 | estk = -809.50957087251 | ehbond = -328.725668433324 | exstk = -150.380565630645 | ecoaxstk = 0 | edh = 29.9338064519097 | epot = -1216.09620912892 | etot = -948.873455257869
+359200  ekin = 129.268506361 |  erot = 132.379898368653 | edyn = 261.648404729653 | ebond = 48.1000191010364 | eexcv = 0 | estk = -812.511463685067 | ehbond = -326.172189189461 | exstk = -151.556131677468 | ecoaxstk = 0 | edh = 30.3570625597438 | epot = -1211.78270289122 | etot = -950.134298161564
+359300  ekin = 131.026269861157 |  erot = 128.578215516648 | edyn = 259.604485377805 | ebond = 39.263987150716 | eexcv = 0 | estk = -822.647234760193 | ehbond = -340.193918657622 | exstk = -141.217882876425 | ecoaxstk = 0 | edh = 30.249572586291 | epot = -1234.54547655723 | etot = -974.940991179428
+359400  ekin = 129.315803327616 |  erot = 130.416100083388 | edyn = 259.731903411004 | ebond = 54.1352230312684 | eexcv = 0 | estk = -808.447361728396 | ehbond = -340.841322607963 | exstk = -138.745258638349 | ecoaxstk = 0 | edh = 30.1717972705415 | epot = -1203.7269226729 | etot = -943.995019261895
+359500  ekin = 138.578823936864 |  erot = 140.252181775692 | edyn = 278.831005712556 | ebond = 40.7215799644869 | eexcv = 0 | estk = -818.716816546328 | ehbond = -339.001074793005 | exstk = -139.839688358059 | ecoaxstk = 0 | edh = 29.9968905535111 | epot = -1226.83910917939 | etot = -948.008103466838
+359600  ekin = 154.376625691496 |  erot = 117.708196471058 | edyn = 272.084822162554 | ebond = 38.4354469396823 | eexcv = 0 | estk = -826.421029142276 | ehbond = -332.015959359369 | exstk = -147.756437464743 | ecoaxstk = 0 | edh = 29.5319171689063 | epot = -1238.2260618578 | etot = -966.141239695245
+359700  ekin = 135.256253207198 |  erot = 121.734058324958 | edyn = 256.990311532156 | ebond = 37.5558832845723 | eexcv = 0 | estk = -820.662300754885 | ehbond = -332.854421319237 | exstk = -142.840288715393 | ecoaxstk = 0 | edh = 29.1042962035872 | epot = -1229.69683130136 | etot = -972.7065197692
+359800  ekin = 135.540328123794 |  erot = 117.104925327934 | edyn = 252.645253451728 | ebond = 29.2868350392282 | eexcv = 0 | estk = -833.230150670538 | ehbond = -341.330681020543 | exstk = -138.756212881391 | ecoaxstk = 0 | edh = 29.2477924040828 | epot = -1254.78241712916 | etot = -1002.13716367743
+359900  ekin = 131.962784976979 |  erot = 118.722667813598 | edyn = 250.685452790577 | ebond = 35.5790085623275 | eexcv = 0 | estk = -793.837529621251 | ehbond = -358.533517654544 | exstk = -142.309063748553 | ecoaxstk = 0 | edh = 29.2626773634444 | epot = -1229.83842509858 | etot = -979.152972307998
+360000  ekin = 124.783173930762 |  erot = 141.770632431793 | edyn = 266.553806362555 | ebond = 38.5354671753171 | eexcv = 0 | estk = -811.303236643133 | ehbond = -336.36853350135 | exstk = -147.669044510399 | ecoaxstk = 0 | edh = 29.159217714712 | epot = -1227.64612976485 | etot = -961.092323402298
+360100  ekin = 133.687130194701 |  erot = 136.808786906913 | edyn = 270.495917101614 | ebond = 29.9761736267261 | eexcv = 0 | estk = -800.064519357911 | ehbond = -339.799487415042 | exstk = -149.43104572598 | ecoaxstk = 0 | edh = 28.6912836097832 | epot = -1230.62759526242 | etot = -960.131678160809
+360200  ekin = 118.087572656243 |  erot = 127.378506535605 | edyn = 245.466079191848 | ebond = 38.0449901882884 | eexcv = 0 | estk = -818.198388006262 | ehbond = -327.750202291701 | exstk = -148.910305447146 | ecoaxstk = 0 | edh = 29.1366784286596 | epot = -1227.67722712816 | etot = -982.211147936313
+360300  ekin = 142.031676902946 |  erot = 145.197865598192 | edyn = 287.229542501138 | ebond = 46.3738077807525 | eexcv = 0 | estk = -817.283929215301 | ehbond = -350.110815796148 | exstk = -151.169416355482 | ecoaxstk = 0 | edh = 28.9454593879729 | epot = -1243.24489419821 | etot = -956.015351697068
+360400  ekin = 135.144930900808 |  erot = 132.813001297706 | edyn = 267.957932198514 | ebond = 35.3384935991381 | eexcv = 0 | estk = -799.260213221728 | ehbond = -336.598506933347 | exstk = -154.133580536999 | ecoaxstk = 0 | edh = 28.8594031484152 | epot = -1225.79440394452 | etot = -957.836471746007
+360500  ekin = 135.966901168734 |  erot = 123.016583567212 | edyn = 258.983484735945 | ebond = 41.0405763477324 | eexcv = 0 | estk = -813.446561351175 | ehbond = -347.182871750803 | exstk = -144.098019155747 | ecoaxstk = 0 | edh = 28.8603693697849 | epot = -1234.82650654021 | etot = -975.843021804262
+360600  ekin = 117.666374350656 |  erot = 150.874111132759 | edyn = 268.540485483415 | ebond = 40.4214972435701 | eexcv = 0 | estk = -830.005164048873 | ehbond = -344.736715414369 | exstk = -142.469887519531 | ecoaxstk = 0 | edh = 29.1382069353057 | epot = -1247.6520628039 | etot = -979.111577320482
+360700  ekin = 129.565273498628 |  erot = 129.457434971056 | edyn = 259.022708469684 | ebond = 32.5131715681698 | eexcv = 0 | estk = -829.072488525718 | ehbond = -343.859182066075 | exstk = -148.892802660758 | ecoaxstk = 0 | edh = 28.6072944537237 | epot = -1260.70400723066 | etot = -1001.68129876097
+360800  ekin = 130.366495652521 |  erot = 135.467255416367 | edyn = 265.833751068888 | ebond = 35.4114972550518 | eexcv = 0 | estk = -831.920984531023 | ehbond = -351.154315831334 | exstk = -145.404902265189 | ecoaxstk = 0 | edh = 28.8606981626652 | epot = -1264.20800720983 | etot = -998.374256140942
+360900  ekin = 130.660814416935 |  erot = 136.920474068439 | edyn = 267.581288485373 | ebond = 39.8420246989026 | eexcv = 0 | estk = -814.092178582537 | ehbond = -338.913442325767 | exstk = -143.915383846682 | ecoaxstk = 0 | edh = 29.2031694873047 | epot = -1227.87581056878 | etot = -960.294522083407
+361000  ekin = 137.167320094205 |  erot = 132.737330452295 | edyn = 269.9046505465 | ebond = 40.7702880305479 | eexcv = 0 | estk = -803.456020782228 | ehbond = -343.392656920409 | exstk = -150.16840439208 | ecoaxstk = 0 | edh = 29.1239978003201 | epot = -1227.12279626385 | etot = -957.218145717348
+361100  ekin = 152.167557124285 |  erot = 116.815968867677 | edyn = 268.983525991962 | ebond = 36.9519936022652 | eexcv = 0 | estk = -817.559077222668 | ehbond = -338.122314210402 | exstk = -154.026561368304 | ecoaxstk = 0 | edh = 29.2143074124885 | epot = -1243.54165178662 | etot = -974.558125794659
+361200  ekin = 136.1989383526 |  erot = 114.499804149758 | edyn = 250.698742502358 | ebond = 39.1087307521157 | eexcv = 0 | estk = -819.776379163729 | ehbond = -321.444712000135 | exstk = -143.388323541953 | ecoaxstk = 0 | edh = 29.2951945668771 | epot = -1216.20548938682 | etot = -965.506746884466
+361300  ekin = 132.036437647835 |  erot = 125.734239388146 | edyn = 257.770677035981 | ebond = 37.3201684750156 | eexcv = 0 | estk = -839.036525754174 | ehbond = -325.373470643659 | exstk = -138.112096487877 | ecoaxstk = 0 | edh = 29.1918339283698 | epot = -1236.01009048232 | etot = -978.239413446344
+361400  ekin = 127.692556497791 |  erot = 135.359783159079 | edyn = 263.052339656871 | ebond = 35.7640754391348 | eexcv = 0 | estk = -831.442372437386 | ehbond = -332.515704965846 | exstk = -138.72473653608 | ecoaxstk = 0 | edh = 29.2528074096956 | epot = -1237.66593109048 | etot = -974.613591433612
+361500  ekin = 131.100963544104 |  erot = 136.465805454496 | edyn = 267.5667689986 | ebond = 33.6974014078583 | eexcv = 0 | estk = -841.177728113912 | ehbond = -339.564551065476 | exstk = -143.522628873304 | ecoaxstk = 0 | edh = 28.8391924883187 | epot = -1261.72831415652 | etot = -994.161545157915
+361600  ekin = 123.180068881794 |  erot = 134.800694820899 | edyn = 257.980763702692 | ebond = 59.6737226811512 | eexcv = 0 | estk = -836.806456428172 | ehbond = -350.686282738724 | exstk = -136.563122425508 | ecoaxstk = 0 | edh = 29.4740425302999 | epot = -1234.90809638095 | etot = -976.927332678261
+361700  ekin = 131.937961318868 |  erot = 126.406287846404 | edyn = 258.344249165272 | ebond = 31.3794353533093 | eexcv = 0 | estk = -834.032541907698 | ehbond = -339.696805855427 | exstk = -146.274881520306 | ecoaxstk = 0 | edh = 28.9609580342142 | epot = -1259.66383589591 | etot = -1001.31958673064
+361800  ekin = 128.65015365373 |  erot = 127.934123287342 | edyn = 256.584276941072 | ebond = 36.5717734344976 | eexcv = 0 | estk = -816.675424414537 | ehbond = -331.974836236514 | exstk = -152.210627546848 | ecoaxstk = 0 | edh = 28.603366041922 | epot = -1235.68574872148 | etot = -979.101471780406
+361900  ekin = 127.00064077436 |  erot = 145.824036414749 | edyn = 272.824677189109 | ebond = 36.2576200680611 | eexcv = 0 | estk = -826.622149625462 | ehbond = -326.048719092089 | exstk = -142.898639384039 | ecoaxstk = 0 | edh = 28.840704913729 | epot = -1230.4711831198 | etot = -957.646505930691
+362000  ekin = 120.833011010892 |  erot = 134.210599516865 | edyn = 255.043610527757 | ebond = 46.307476245121 | eexcv = 0 | estk = -818.812226044492 | ehbond = -333.612352257362 | exstk = -141.360648145019 | ecoaxstk = 0 | edh = 29.1339004540425 | epot = -1218.34384974771 | etot = -963.300239219953
+362100  ekin = 131.689638800407 |  erot = 124.256357033188 | edyn = 255.945995833595 | ebond = 51.4632616040727 | eexcv = 0 | estk = -826.523595401029 | ehbond = -334.740067982725 | exstk = -138.937782086091 | ecoaxstk = 0 | edh = 28.7555996010149 | epot = -1219.98258426476 | etot = -964.036588431162
+362200  ekin = 132.041700690587 |  erot = 136.27416797014 | edyn = 268.315868660727 | ebond = 48.8838021198814 | eexcv = 0 | estk = -834.229043642202 | ehbond = -339.657776776869 | exstk = -142.36487726273 | ecoaxstk = 0 | edh = 28.7659646238938 | epot = -1238.60193093803 | etot = -970.286062277299
+362300  ekin = 125.248502568069 |  erot = 124.32519603662 | edyn = 249.573698604689 | ebond = 44.9278438901135 | eexcv = 0 | estk = -825.512956177627 | ehbond = -344.608269497838 | exstk = -134.472675671036 | ecoaxstk = 0 | edh = 28.6348023757337 | epot = -1231.03125508065 | etot = -981.457556475965
+362400  ekin = 129.995809695091 |  erot = 118.634701764857 | edyn = 248.630511459948 | ebond = 50.4454098282013 | eexcv = 0 | estk = -838.034381707489 | ehbond = -335.424236413258 | exstk = -134.679328914227 | ecoaxstk = 0 | edh = 29.1769599188306 | epot = -1228.51557728794 | etot = -979.885065827994
+362500  ekin = 139.11411278534 |  erot = 133.58833579307 | edyn = 272.70244857841 | ebond = 41.818078149698 | eexcv = 0 | estk = -834.514670042205 | ehbond = -340.569008352755 | exstk = -141.054788509922 | ecoaxstk = 0 | edh = 29.1741887873665 | epot = -1245.14619996782 | etot = -972.443751389407
+362600  ekin = 135.623913499526 |  erot = 125.013017143215 | edyn = 260.63693064274 | ebond = 45.8601538255459 | eexcv = 0 | estk = -826.775478775506 | ehbond = -342.218036586495 | exstk = -143.576635879652 | ecoaxstk = 0 | edh = 29.3050540494908 | epot = -1237.40494336662 | etot = -976.768012723876
+362700  ekin = 127.206838674312 |  erot = 127.147921225546 | edyn = 254.354759899858 | ebond = 41.2004021460818 | eexcv = 0 | estk = -829.804619335196 | ehbond = -357.819609897009 | exstk = -131.00250014489 | ecoaxstk = 0 | edh = 29.8315185505394 | epot = -1247.59480868047 | etot = -993.240048780616
+362800  ekin = 149.426884817123 |  erot = 139.750217034276 | edyn = 289.177101851399 | ebond = 43.2814784754142 | eexcv = 0 | estk = -832.396685211549 | ehbond = -321.803400415879 | exstk = -143.144080460404 | ecoaxstk = 0 | edh = 29.8174218412281 | epot = -1224.24526577119 | etot = -935.068163919791
+362900  ekin = 133.307519831406 |  erot = 140.205184525883 | edyn = 273.512704357289 | ebond = 41.2029794525538 | eexcv = 0 | estk = -828.423544327181 | ehbond = -310.890022390784 | exstk = -144.345230797543 | ecoaxstk = 0 | edh = 30.037361538213 | epot = -1212.41845652474 | etot = -938.905752167452
+363000  ekin = 138.532547296173 |  erot = 145.148271511952 | edyn = 283.680818808124 | ebond = 46.9887118269343 | eexcv = 0 | estk = -832.947927684736 | ehbond = -326.940495669484 | exstk = -132.748568936865 | ecoaxstk = 0 | edh = 31.0270025144583 | epot = -1214.62127794969 | etot = -930.940459141568
+363100  ekin = 140.371445310379 |  erot = 127.812239325083 | edyn = 268.183684635462 | ebond = 40.7709391666708 | eexcv = 0 | estk = -810.761850490148 | ehbond = -336.327346724245 | exstk = -134.145121203428 | ecoaxstk = 0 | edh = 30.1428858757738 | epot = -1210.32049337538 | etot = -942.136808739915
+363200  ekin = 130.779318060548 |  erot = 122.233050996311 | edyn = 253.012369056859 | ebond = 35.9518527977238 | eexcv = 0 | estk = -832.68363622208 | ehbond = -335.816954350525 | exstk = -137.197936524018 | ecoaxstk = 0 | edh = 30.3796161259218 | epot = -1239.36705817298 | etot = -986.354689116118
+363300  ekin = 124.755502700838 |  erot = 139.306563872329 | edyn = 264.062066573167 | ebond = 43.7262899079623 | eexcv = 0 | estk = -831.550551420404 | ehbond = -346.738433492192 | exstk = -134.264142442971 | ecoaxstk = 0 | edh = 30.3343341269127 | epot = -1238.49250332069 | etot = -974.430436747526
+363400  ekin = 127.537063685673 |  erot = 138.2690449365 | edyn = 265.806108622173 | ebond = 41.2146843257629 | eexcv = 0 | estk = -846.568901118916 | ehbond = -309.583295451835 | exstk = -136.23413359742 | ecoaxstk = 0 | edh = 30.0242558010445 | epot = -1221.14739004136 | etot = -955.34128141919
+363500  ekin = 124.179580502275 |  erot = 134.440524790144 | edyn = 258.620105292419 | ebond = 43.6635638098677 | eexcv = 0 | estk = -837.451101626051 | ehbond = -316.851618987056 | exstk = -136.077229248326 | ecoaxstk = 0 | edh = 29.9047861063819 | epot = -1216.81159994518 | etot = -958.191494652764
+363600  ekin = 125.940095102294 |  erot = 133.587292288936 | edyn = 259.52738739123 | ebond = 52.9441572727666 | eexcv = 0 | estk = -836.449402672422 | ehbond = -337.946392542051 | exstk = -146.446350595328 | ecoaxstk = 0 | edh = 29.7630897653805 | epot = -1238.13489877165 | etot = -978.607511380424
+363700  ekin = 126.332542461299 |  erot = 127.851861511002 | edyn = 254.184403972302 | ebond = 34.6814044861342 | eexcv = 0 | estk = -807.943275397849 | ehbond = -331.360266590109 | exstk = -144.396992799341 | ecoaxstk = 0 | edh = 29.5104062294688 | epot = -1219.50872407169 | etot = -965.324320099393
+363800  ekin = 137.988915255065 |  erot = 157.096253505214 | edyn = 295.085168760279 | ebond = 47.2464137506791 | eexcv = 0 | estk = -825.108721889822 | ehbond = -320.215362978222 | exstk = -147.475839148628 | ecoaxstk = 0 | edh = 29.1158445900747 | epot = -1216.43766567592 | etot = -921.352496915638
+363900  ekin = 140.55083434583 |  erot = 136.196047499369 | edyn = 276.746881845199 | ebond = 40.9531517752179 | eexcv = 0 | estk = -820.327622877338 | ehbond = -333.481541315653 | exstk = -142.090711063811 | ecoaxstk = 0 | edh = 28.8931153153661 | epot = -1226.05360816622 | etot = -949.306726321018
+364000  ekin = 161.220091298461 |  erot = 143.196986009875 | edyn = 304.417077308336 | ebond = 43.789532316512 | eexcv = 0 | estk = -823.505873313725 | ehbond = -329.173153893331 | exstk = -149.244841112718 | ecoaxstk = 0 | edh = 28.7880768534211 | epot = -1229.34625914984 | etot = -924.929181841504
+364100  ekin = 136.601666018871 |  erot = 140.210955775821 | edyn = 276.812621794691 | ebond = 48.3733632165913 | eexcv = 0 | estk = -824.272405691569 | ehbond = -336.370946549477 | exstk = -145.791605213842 | ecoaxstk = 0 | edh = 29.1420230679716 | epot = -1228.91957117032 | etot = -952.106949375633
+364200  ekin = 122.340960214573 |  erot = 139.524880856072 | edyn = 261.865841070645 | ebond = 53.0619156102025 | eexcv = 0 | estk = -795.423507886285 | ehbond = -344.94607468448 | exstk = -147.609111395397 | ecoaxstk = 0 | edh = 28.6107246814886 | epot = -1206.30605367447 | etot = -944.440212603826
+364300  ekin = 142.41529995764 |  erot = 128.650287381089 | edyn = 271.065587338729 | ebond = 38.9730415589745 | eexcv = 0 | estk = -822.201842989847 | ehbond = -347.272679466315 | exstk = -146.980461685257 | ecoaxstk = 0 | edh = 28.6844297245802 | epot = -1248.79751285786 | etot = -977.731925519135
+364400  ekin = 142.298940070648 |  erot = 126.826655271937 | edyn = 269.125595342584 | ebond = 40.6751480153459 | eexcv = 0 | estk = -847.804141457361 | ehbond = -339.756436743346 | exstk = -152.739460911004 | ecoaxstk = 0 | edh = 28.5100812374449 | epot = -1271.11480985892 | etot = -1001.98921451634
+364500  ekin = 129.95346484374 |  erot = 130.800866278279 | edyn = 260.754331122018 | ebond = 39.1513225055418 | eexcv = 0 | estk = -819.046822706526 | ehbond = -351.74185968271 | exstk = -149.244003597574 | ecoaxstk = 0 | edh = 28.4097474001088 | epot = -1252.47161608116 | etot = -991.71728495914
+364600  ekin = 152.957155271899 |  erot = 120.928733768507 | edyn = 273.885889040406 | ebond = 45.8071212806839 | eexcv = 0 | estk = -818.639424975571 | ehbond = -348.354755593023 | exstk = -149.634434868825 | ecoaxstk = 0 | edh = 28.1640447092855 | epot = -1242.65744944745 | etot = -968.771560407043
+364700  ekin = 142.565722278819 |  erot = 133.369137688365 | edyn = 275.934859967184 | ebond = 45.4343700904517 | eexcv = 0 | estk = -808.166297923785 | ehbond = -312.412776029869 | exstk = -151.825897879549 | ecoaxstk = 0 | edh = 28.1504216913277 | epot = -1198.82018005142 | etot = -922.88532008424
+364800  ekin = 131.189133004043 |  erot = 138.214792649269 | edyn = 269.403925653313 | ebond = 36.735581970289 | eexcv = 0 | estk = -811.918815489151 | ehbond = -328.656601807362 | exstk = -144.041768536547 | ecoaxstk = 0 | edh = 28.3458888369857 | epot = -1219.53571502578 | etot = -950.131789372472
+364900  ekin = 148.052353151541 |  erot = 140.016063569158 | edyn = 288.0684167207 | ebond = 38.8752432795458 | eexcv = 0 | estk = -816.828367942911 | ehbond = -334.632379174581 | exstk = -153.809609449736 | ecoaxstk = 0 | edh = 27.8020195513992 | epot = -1238.59309373628 | etot = -950.524677015583
+365000  ekin = 140.979839439856 |  erot = 141.308798251317 | edyn = 282.288637691173 | ebond = 39.8867998976547 | eexcv = 0 | estk = -811.690774657434 | ehbond = -327.029271379968 | exstk = -150.867975176692 | ecoaxstk = 0 | edh = 28.185872152546 | epot = -1221.51534916389 | etot = -939.226711472721
+365100  ekin = 147.30849628302 |  erot = 132.663986078801 | edyn = 279.972482361822 | ebond = 37.3945837614916 | eexcv = 0 | estk = -833.920874506708 | ehbond = -336.304381184763 | exstk = -140.11497388156 | ecoaxstk = 0 | edh = 28.4380879384966 | epot = -1244.50755787304 | etot = -964.53507551122
+365200  ekin = 134.609381344554 |  erot = 137.749282928417 | edyn = 272.358664272971 | ebond = 40.3696955849272 | eexcv = 0 | estk = -816.889682798537 | ehbond = -342.401608624659 | exstk = -141.251052597216 | ecoaxstk = 0 | edh = 28.7933690071423 | epot = -1231.37927942834 | etot = -959.020615155372
+365300  ekin = 138.507459086611 |  erot = 126.232914720397 | edyn = 264.740373807008 | ebond = 36.3402029245518 | eexcv = 0 | estk = -816.62730404986 | ehbond = -341.352958941077 | exstk = -151.249167259707 | ecoaxstk = 0 | edh = 28.8746794868099 | epot = -1244.01454783928 | etot = -979.274174032274
+365400  ekin = 144.526754675633 |  erot = 121.145630188604 | edyn = 265.672384864237 | ebond = 35.156581578403 | eexcv = 0 | estk = -799.06808346064 | ehbond = -333.232377091261 | exstk = -152.606626003036 | ecoaxstk = 0 | edh = 28.5874357429989 | epot = -1221.16306923353 | etot = -955.490684369298
+365500  ekin = 122.310147046833 |  erot = 118.441951894022 | edyn = 240.752098940855 | ebond = 40.4064894065452 | eexcv = 0 | estk = -821.501947418316 | ehbond = -341.650725723386 | exstk = -142.520509304229 | ecoaxstk = 0 | edh = 28.8953504294311 | epot = -1236.37134260995 | etot = -995.6192436691
+365600  ekin = 131.012799720946 |  erot = 125.516441742449 | edyn = 256.529241463395 | ebond = 34.8579896714348 | eexcv = 0 | estk = -816.158505958111 | ehbond = -341.486665052405 | exstk = -150.861697551235 | ecoaxstk = 0 | edh = 28.7324707461807 | epot = -1244.91640814413 | etot = -988.38716668074
+365700  ekin = 128.815706800927 |  erot = 123.608644044674 | edyn = 252.424350845601 | ebond = 49.7534576643635 | eexcv = 0 | estk = -821.425257628995 | ehbond = -352.317430080861 | exstk = -140.906295059084 | ecoaxstk = 0 | edh = 28.8526231779395 | epot = -1236.04290192664 | etot = -983.618551081036
+365800  ekin = 138.027824631644 |  erot = 138.143896841368 | edyn = 276.171721473012 | ebond = 49.228807393747 | eexcv = 0 | estk = -821.401324525073 | ehbond = -348.045920516443 | exstk = -141.846998790313 | ecoaxstk = 0 | edh = 29.2259148839958 | epot = -1232.83952155409 | etot = -956.667800081074
+365900  ekin = 124.184796861174 |  erot = 146.831202020488 | edyn = 271.015998881662 | ebond = 33.3896454347535 | eexcv = 0 | estk = -827.360072025992 | ehbond = -333.8466513928 | exstk = -138.056300032514 | ecoaxstk = 0 | edh = 29.4014398081691 | epot = -1236.47193820838 | etot = -965.455939326721
+366000  ekin = 134.284407011694 |  erot = 117.401446348232 | edyn = 251.685853359926 | ebond = 41.1864291495074 | eexcv = 0 | estk = -825.635438360329 | ehbond = -323.983096295602 | exstk = -151.624085427037 | ecoaxstk = 0 | edh = 28.8551325400358 | epot = -1231.20105839343 | etot = -979.515205033499
+366100  ekin = 141.165433408941 |  erot = 134.139735441323 | edyn = 275.305168850264 | ebond = 48.1380210181267 | eexcv = 0 | estk = -819.054782337467 | ehbond = -347.343867609308 | exstk = -138.208496994876 | ecoaxstk = 0 | edh = 29.1303750516937 | epot = -1227.33875087183 | etot = -952.033582021566
+366200  ekin = 140.234968541802 |  erot = 144.842672193866 | edyn = 285.077640735668 | ebond = 43.9303994332403 | eexcv = 0 | estk = -814.510617233004 | ehbond = -348.371992330031 | exstk = -142.976915169511 | ecoaxstk = 0 | edh = 29.0677314197888 | epot = -1232.86139387952 | etot = -947.783753143849
+366300  ekin = 138.468100375993 |  erot = 144.433523288033 | edyn = 282.901623664026 | ebond = 44.3801668542064 | eexcv = 0 | estk = -810.038577948214 | ehbond = -334.353258109044 | exstk = -152.927168265435 | ecoaxstk = 0 | edh = 28.9253445103667 | epot = -1224.01349295812 | etot = -941.111869294094
+366400  ekin = 139.477559377141 |  erot = 134.560049188714 | edyn = 274.037608565855 | ebond = 37.173745672504 | eexcv = 0 | estk = -809.443551924587 | ehbond = -339.422373925056 | exstk = -145.106606994045 | ecoaxstk = 0 | edh = 28.8710046945101 | epot = -1227.92778247667 | etot = -953.890173910818
+366500  ekin = 132.713219742806 |  erot = 115.383214048908 | edyn = 248.096433791714 | ebond = 34.7843061146387 | eexcv = 0 | estk = -826.499419743954 | ehbond = -339.026832939879 | exstk = -147.654209711106 | ecoaxstk = 0 | edh = 28.6364156498497 | epot = -1249.75974063045 | etot = -1001.66330683874
+366600  ekin = 123.972343790074 |  erot = 131.33166095254 | edyn = 255.304004742614 | ebond = 40.9474594720279 | eexcv = 0 | estk = -817.416972527527 | ehbond = -343.771864972087 | exstk = -146.756185953923 | ecoaxstk = 0 | edh = 28.8747583793816 | epot = -1238.12280560213 | etot = -982.818800859513
+366700  ekin = 139.357215590385 |  erot = 142.964756312062 | edyn = 282.321971902447 | ebond = 36.0439692616042 | eexcv = 0 | estk = -812.090404053243 | ehbond = -328.259567897805 | exstk = -150.938624154602 | ecoaxstk = 0 | edh = 29.0540272687253 | epot = -1226.19059957532 | etot = -943.868627672873
+366800  ekin = 109.366190116941 |  erot = 131.094230007389 | edyn = 240.46042012433 | ebond = 38.0606720068367 | eexcv = 0 | estk = -822.989470573054 | ehbond = -340.332732960389 | exstk = -140.569696012329 | ecoaxstk = 0 | edh = 29.5922782788413 | epot = -1236.23894926009 | etot = -995.778529135764
+366900  ekin = 130.78758967189 |  erot = 133.750981309934 | edyn = 264.538570981824 | ebond = 38.5325954532149 | eexcv = 0 | estk = -819.757034699668 | ehbond = -330.826416509409 | exstk = -150.796133731389 | ecoaxstk = 0 | edh = 29.9216924579894 | epot = -1232.92529702926 | etot = -968.386726047437
+367000  ekin = 130.748416231383 |  erot = 137.272367738168 | edyn = 268.02078396955 | ebond = 37.5436753007901 | eexcv = 0 | estk = -840.664468328113 | ehbond = -310.209132059803 | exstk = -137.077262029765 | ecoaxstk = 0 | edh = 30.3064457903243 | epot = -1220.10074132657 | etot = -952.079957357016
+367100  ekin = 123.023416182947 |  erot = 129.389787443621 | edyn = 252.413203626568 | ebond = 35.1138177415783 | eexcv = 0 | estk = -830.887121630307 | ehbond = -312.400312576204 | exstk = -136.675607593716 | ecoaxstk = 0 | edh = 29.4199841959569 | epot = -1215.42923986269 | etot = -963.016036236124
+367200  ekin = 138.509653437524 |  erot = 141.796990438775 | edyn = 280.306643876299 | ebond = 44.2188478519809 | eexcv = 0 | estk = -831.722079117949 | ehbond = -341.24052037668 | exstk = -144.004606111382 | ecoaxstk = 0 | edh = 28.991417938715 | epot = -1243.75693981532 | etot = -963.450295939016
+367300  ekin = 143.719116946157 |  erot = 126.81225448257 | edyn = 270.531371428727 | ebond = 35.0622284039668 | eexcv = 0 | estk = -824.19771610574 | ehbond = -342.092678417898 | exstk = -137.60955873842 | ecoaxstk = 0 | edh = 29.1039375193474 | epot = -1239.73378733874 | etot = -969.202415910016
+367400  ekin = 142.937915252923 |  erot = 142.166329647101 | edyn = 285.104244900024 | ebond = 38.9890104404133 | eexcv = 0 | estk = -821.098236644587 | ehbond = -343.919257474151 | exstk = -141.159297044291 | ecoaxstk = 0 | edh = 28.5297639747433 | epot = -1238.65801674787 | etot = -953.553771847849
+367500  ekin = 136.54799198325 |  erot = 129.846978052814 | edyn = 266.394970036064 | ebond = 36.4376224250849 | eexcv = 0 | estk = -809.198084550657 | ehbond = -338.724639918388 | exstk = -142.548481998224 | ecoaxstk = 0 | edh = 28.4682405653043 | epot = -1225.56534347688 | etot = -959.170373440816
+367600  ekin = 139.518483801679 |  erot = 126.514893098929 | edyn = 266.033376900608 | ebond = 32.9970633765126 | eexcv = 0 | estk = -795.700091115918 | ehbond = -344.80049323088 | exstk = -145.824560050725 | ecoaxstk = 0 | edh = 28.3278771193887 | epot = -1225.00020390162 | etot = -958.966827001014
+367700  ekin = 132.52875051365 |  erot = 137.835600305627 | edyn = 270.364350819277 | ebond = 39.869221279109 | eexcv = 0 | estk = -816.189636695649 | ehbond = -317.50059136449 | exstk = -150.020699774096 | ecoaxstk = 0 | edh = 28.5296404407873 | epot = -1215.31206611434 | etot = -944.947715295061
+367800  ekin = 130.264449614419 |  erot = 115.920025114557 | edyn = 246.184474728976 | ebond = 44.5859645868414 | eexcv = 0 | estk = -815.404824977288 | ehbond = -317.022416637457 | exstk = -142.810473560609 | ecoaxstk = 0 | edh = 28.8424798566424 | epot = -1201.80927073187 | etot = -955.624796002894
+367900  ekin = 127.886822004954 |  erot = 127.534027866652 | edyn = 255.420849871606 | ebond = 35.8387518282405 | eexcv = 0 | estk = -829.540531107494 | ehbond = -327.925778487404 | exstk = -144.319746317675 | ecoaxstk = 0 | edh = 29.0122016041058 | epot = -1236.93510248023 | etot = -981.51425260862
+368000  ekin = 142.571560323036 |  erot = 122.823559969416 | edyn = 265.395120292452 | ebond = 45.0142732924665 | eexcv = 0 | estk = -823.164817385261 | ehbond = -319.271449101761 | exstk = -140.538022770651 | ecoaxstk = 0 | edh = 28.5183930040403 | epot = -1209.44162296117 | etot = -944.046502668714
+368100  ekin = 123.830110962355 |  erot = 144.25393192953 | edyn = 268.084042891885 | ebond = 44.8925222640114 | eexcv = 0 | estk = -800.022937850446 | ehbond = -328.72175075334 | exstk = -146.669832197672 | ecoaxstk = 0 | edh = 28.9254315093283 | epot = -1201.59656702812 | etot = -933.512524136234
+368200  ekin = 135.651158564974 |  erot = 135.3037108056 | edyn = 270.954869370574 | ebond = 44.4422313216374 | eexcv = 0 | estk = -810.120172382234 | ehbond = -335.86284117183 | exstk = -152.817743360105 | ecoaxstk = 0 | edh = 28.9282332572195 | epot = -1225.43029233531 | etot = -954.475422964738
+368300  ekin = 134.861911995375 |  erot = 142.156867127112 | edyn = 277.018779122487 | ebond = 33.7138263568585 | eexcv = 0.108887502456023 | estk = -821.697503611404 | ehbond = -322.27566239087 | exstk = -142.935929156485 | ecoaxstk = 0 | edh = 29.0832906792782 | epot = -1224.00309062017 | etot = -946.98431149768
+368400  ekin = 136.526361585998 |  erot = 114.487404371629 | edyn = 251.013765957627 | ebond = 36.2495259301405 | eexcv = 0 | estk = -828.943078921565 | ehbond = -328.646083380293 | exstk = -142.723909586621 | ecoaxstk = 0 | edh = 29.0479042856721 | epot = -1235.01564167267 | etot = -984.00187571504
+368500  ekin = 128.05341094384 |  erot = 124.189198435868 | edyn = 252.242609379708 | ebond = 40.1120944216328 | eexcv = 0 | estk = -836.675935909504 | ehbond = -334.321415833037 | exstk = -142.28099890072 | ecoaxstk = 0 | edh = 29.1217447651116 | epot = -1244.04451145652 | etot = -991.801902076808
+368600  ekin = 133.286375575545 |  erot = 135.525429989176 | edyn = 268.811805564722 | ebond = 37.5688539484713 | eexcv = 0 | estk = -821.887091765928 | ehbond = -337.113686703973 | exstk = -143.120452515068 | ecoaxstk = 0 | edh = 29.7548446632969 | epot = -1234.7975323732 | etot = -965.98572680848
+368700  ekin = 127.677525772586 |  erot = 125.716215172797 | edyn = 253.393740945383 | ebond = 46.8394980659888 | eexcv = 0 | estk = -820.479497971291 | ehbond = -333.801376533753 | exstk = -136.212543261916 | ecoaxstk = 0 | edh = 29.7585984387518 | epot = -1213.89532126222 | etot = -960.501580316836
+368800  ekin = 137.767090675576 |  erot = 131.397853544951 | edyn = 269.164944220527 | ebond = 41.9087455866023 | eexcv = 0 | estk = -844.791876261313 | ehbond = -345.047022419378 | exstk = -138.914041778247 | ecoaxstk = 0 | edh = 29.9569035355451 | epot = -1256.88729133679 | etot = -987.722347116264
+368900  ekin = 145.765230509791 |  erot = 139.780664948632 | edyn = 285.545895458423 | ebond = 50.206890801399 | eexcv = 0 | estk = -847.087772447168 | ehbond = -343.66863750101 | exstk = -141.685775418664 | ecoaxstk = 0 | edh = 29.7076066267129 | epot = -1252.52768793873 | etot = -966.981792480307
+369000  ekin = 135.334353368962 |  erot = 120.27185325418 | edyn = 255.606206623142 | ebond = 48.5068751059645 | eexcv = 0 | estk = -850.320023993992 | ehbond = -335.833154337215 | exstk = -141.282927502079 | ecoaxstk = 0 | edh = 30.3430976318686 | epot = -1248.58613309545 | etot = -992.979926472311
+369100  ekin = 128.919089147619 |  erot = 135.072937097476 | edyn = 263.992026245094 | ebond = 38.3164308518961 | eexcv = 0 | estk = -840.900010525085 | ehbond = -339.705215193847 | exstk = -142.773995617618 | ecoaxstk = 0 | edh = 30.1065159888524 | epot = -1254.9562744958 | etot = -990.964248250708
+369200  ekin = 121.144159959044 |  erot = 148.053831102312 | edyn = 269.197991061356 | ebond = 41.749332699248 | eexcv = 0 | estk = -827.738526143082 | ehbond = -323.262957685271 | exstk = -140.702575718611 | ecoaxstk = 0 | edh = 29.8479409312704 | epot = -1220.10678591645 | etot = -950.90879485509
+369300  ekin = 145.20229040339 |  erot = 129.4059713496 | edyn = 274.60826175299 | ebond = 34.0599957527572 | eexcv = 0 | estk = -825.779769426563 | ehbond = -343.027193863057 | exstk = -143.544344330048 | ecoaxstk = 0 | edh = 29.3136481320357 | epot = -1248.97766373487 | etot = -974.369401981885
+369400  ekin = 123.283925347868 |  erot = 133.850905648618 | edyn = 257.134830996485 | ebond = 44.3096860290929 | eexcv = 0 | estk = -822.905938545831 | ehbond = -333.152818740717 | exstk = -145.140777170686 | ecoaxstk = 0 | edh = 29.171496338444 | epot = -1227.7183520897 | etot = -970.583521093212
+369500  ekin = 131.239299820083 |  erot = 129.866244684103 | edyn = 261.105544504186 | ebond = 42.4198539884229 | eexcv = 0 | estk = -818.865343869502 | ehbond = -343.301799393916 | exstk = -146.753272684336 | ecoaxstk = 0 | edh = 29.1115260571607 | epot = -1237.38903590217 | etot = -976.283491397985
+369600  ekin = 130.137574795922 |  erot = 121.5640265905 | edyn = 251.701601386422 | ebond = 47.0359436973637 | eexcv = 0 | estk = -818.709369865428 | ehbond = -335.824824471546 | exstk = -141.84618001585 | ecoaxstk = 0 | edh = 29.2939276955388 | epot = -1220.05050295992 | etot = -968.3489015735
+369700  ekin = 134.735840321884 |  erot = 126.658048847264 | edyn = 261.393889169148 | ebond = 43.0678448775428 | eexcv = 0 | estk = -817.416657267297 | ehbond = -342.002025898502 | exstk = -142.080156339291 | ecoaxstk = 0 | edh = 29.3839358857893 | epot = -1229.04705874176 | etot = -967.653169572609
+369800  ekin = 129.040937922542 |  erot = 112.60298455764 | edyn = 241.643922480182 | ebond = 45.2124173738047 | eexcv = 0 | estk = -819.849044726482 | ehbond = -349.560968118315 | exstk = -141.838216212706 | ecoaxstk = 0 | edh = 28.9699043558881 | epot = -1237.06590732781 | etot = -995.421984847628
+369900  ekin = 133.395690665342 |  erot = 118.480287087183 | edyn = 251.875977752525 | ebond = 38.441365690592 | eexcv = 0 | estk = -813.955626795515 | ehbond = -330.783065396785 | exstk = -146.927893645863 | ecoaxstk = 0 | edh = 28.5024559182277 | epot = -1224.72276422934 | etot = -972.846786476819
+370000  ekin = 144.70350358397 |  erot = 122.913532081986 | edyn = 267.617035665956 | ebond = 41.0116561883163 | eexcv = 0 | estk = -819.945744490754 | ehbond = -347.558185429929 | exstk = -137.733996544327 | ecoaxstk = 0 | edh = 28.8252394000311 | epot = -1235.40103087666 | etot = -967.783995210707
+370100  ekin = 143.764173226352 |  erot = 127.761243216311 | edyn = 271.525416442663 | ebond = 45.4696676885237 | eexcv = 0 | estk = -816.899936218818 | ehbond = -342.897093209577 | exstk = -138.890090179318 | ecoaxstk = 0 | edh = 28.4774046791965 | epot = -1224.74004723999 | etot = -953.214630797329
+370200  ekin = 132.882843430731 |  erot = 129.955230286547 | edyn = 262.838073717278 | ebond = 34.513797135259 | eexcv = 0 | estk = -812.955896228367 | ehbond = -334.511913601149 | exstk = -155.058856483688 | ecoaxstk = 0 | edh = 28.2378794130978 | epot = -1239.77498976485 | etot = -976.936916047569
+370300  ekin = 128.997136235504 |  erot = 144.960628292347 | edyn = 273.957764527851 | ebond = 47.5442594125119 | eexcv = 0 | estk = -816.823602584478 | ehbond = -325.942001663125 | exstk = -150.120952550583 | ecoaxstk = 0 | edh = 28.2271337287362 | epot = -1217.11516365694 | etot = -943.157399129087
+370400  ekin = 124.190055003583 |  erot = 147.947877046349 | edyn = 272.137932049932 | ebond = 44.2867239369694 | eexcv = 0 | estk = -809.128374914457 | ehbond = -334.610767376427 | exstk = -145.162889362326 | ecoaxstk = 0 | edh = 28.1903606931663 | epot = -1216.42494702307 | etot = -944.287014973143
+370500  ekin = 128.614380581986 |  erot = 125.040745287816 | edyn = 253.655125869802 | ebond = 43.0952289042534 | eexcv = 0 | estk = -798.535809747388 | ehbond = -328.6591912261 | exstk = -151.24111776635 | ecoaxstk = 0 | edh = 28.5548234154481 | epot = -1206.78606642014 | etot = -953.130940550335
+370600  ekin = 133.666081930936 |  erot = 133.827678529443 | edyn = 267.493760460379 | ebond = 37.6170492830584 | eexcv = 0 | estk = -807.055295996784 | ehbond = -334.064198236472 | exstk = -147.594207324771 | ecoaxstk = 0 | edh = 28.9455194512794 | epot = -1222.15113282369 | etot = -954.65737236331
+370700  ekin = 126.762793808338 |  erot = 130.62406960351 | edyn = 257.386863411848 | ebond = 34.2441566675726 | eexcv = 0 | estk = -815.395217745577 | ehbond = -325.845356972463 | exstk = -148.489882275311 | ecoaxstk = 0 | edh = 28.3321725370194 | epot = -1227.15412778876 | etot = -969.76726437691
+370800  ekin = 135.772266280308 |  erot = 137.929429084259 | edyn = 273.701695364568 | ebond = 46.1491675567709 | eexcv = 0 | estk = -809.282440114495 | ehbond = -346.489734420053 | exstk = -147.25568064332 | ecoaxstk = 0 | edh = 28.4773588035716 | epot = -1228.40132881753 | etot = -954.699633452958
+370900  ekin = 132.43449588923 |  erot = 130.722947102207 | edyn = 263.157442991437 | ebond = 43.4368680351506 | eexcv = 0 | estk = -813.352319731618 | ehbond = -348.446331128158 | exstk = -149.833539488189 | ecoaxstk = 0 | edh = 28.7890446550147 | epot = -1239.4062776578 | etot = -976.248834666362
+371000  ekin = 139.279787682422 |  erot = 128.005623551888 | edyn = 267.28541123431 | ebond = 42.0967857487813 | eexcv = 0 | estk = -810.734863851359 | ehbond = -325.49434295493 | exstk = -142.971807062855 | ecoaxstk = 0 | edh = 29.1355918199477 | epot = -1207.96863630042 | etot = -940.683225066106
+371100  ekin = 137.815099825353 |  erot = 129.863378951032 | edyn = 267.678478776385 | ebond = 37.7115981020296 | eexcv = 0 | estk = -826.569467694921 | ehbond = -334.272328767667 | exstk = -147.645370352481 | ecoaxstk = 0 | edh = 29.6807596579033 | epot = -1241.09480905514 | etot = -973.416330278751
+371200  ekin = 132.956927450466 |  erot = 131.224782052797 | edyn = 264.181709503263 | ebond = 41.1051650902052 | eexcv = 0 | estk = -812.441370780926 | ehbond = -342.109728468651 | exstk = -140.709482753722 | ecoaxstk = 0 | edh = 29.8186513829881 | epot = -1224.33676553011 | etot = -960.155056026844
+371300  ekin = 139.006545746612 |  erot = 132.460195239046 | edyn = 271.466740985659 | ebond = 37.8763612266722 | eexcv = 0 | estk = -812.572399558386 | ehbond = -335.224170927083 | exstk = -142.994921658552 | ecoaxstk = 0 | edh = 29.4582072945993 | epot = -1223.45692362275 | etot = -951.990182637091
+371400  ekin = 143.068053091359 |  erot = 137.143515645018 | edyn = 280.211568736377 | ebond = 40.2883627803925 | eexcv = 0 | estk = -827.66225411894 | ehbond = -326.533309576791 | exstk = -147.233955824861 | ecoaxstk = 0 | edh = 29.1604699851564 | epot = -1231.98068675504 | etot = -951.769118018666
+371500  ekin = 134.753511880403 |  erot = 136.507366179564 | edyn = 271.260878059967 | ebond = 43.2089966841316 | eexcv = 0 | estk = -806.518748368252 | ehbond = -335.705256266549 | exstk = -141.473508185558 | ecoaxstk = 0 | edh = 29.6001724216935 | epot = -1210.88834371453 | etot = -939.627465654567
+371600  ekin = 150.696618943217 |  erot = 160.613198226258 | edyn = 311.309817169475 | ebond = 51.1616018612067 | eexcv = 0 | estk = -836.770727276376 | ehbond = -329.013049999637 | exstk = -152.182462576642 | ecoaxstk = 0 | edh = 29.6436914265469 | epot = -1237.1609465649 | etot = -925.851129395426
+371700  ekin = 128.637826665868 |  erot = 137.727295414245 | edyn = 266.365122080112 | ebond = 44.7889662362379 | eexcv = 0 | estk = -810.834806405416 | ehbond = -322.747328668517 | exstk = -144.549348815325 | ecoaxstk = 0 | edh = 29.1947359894596 | epot = -1204.14778166356 | etot = -937.782659583448
+371800  ekin = 140.210934535526 |  erot = 138.734718951206 | edyn = 278.945653486732 | ebond = 38.0484557526058 | eexcv = 0 | estk = -816.688962617546 | ehbond = -335.408121490603 | exstk = -143.075984047878 | ecoaxstk = 0 | edh = 29.1663310867757 | epot = -1227.95828131665 | etot = -949.012627829913
+371900  ekin = 155.964728386681 |  erot = 130.208840370319 | edyn = 286.173568757 | ebond = 37.4098565797216 | eexcv = 0 | estk = -828.021575296624 | ehbond = -330.264934885261 | exstk = -144.17042091563 | ecoaxstk = 0 | edh = 29.5155445864523 | epot = -1235.53152993134 | etot = -949.357961174341
+372000  ekin = 133.514742109848 |  erot = 139.86761967861 | edyn = 273.382361788458 | ebond = 43.7489042840416 | eexcv = 0 | estk = -817.484468864422 | ehbond = -337.831026932038 | exstk = -151.463674948871 | ecoaxstk = 0 | edh = 29.1832924660719 | epot = -1233.84697399522 | etot = -960.46461220676
+372100  ekin = 136.353260229119 |  erot = 132.001150485396 | edyn = 268.354410714515 | ebond = 38.6836822998633 | eexcv = 0 | estk = -821.495447215657 | ehbond = -337.677429501881 | exstk = -152.358632631855 | ecoaxstk = 0 | edh = 29.0223284982314 | epot = -1243.8254985513 | etot = -975.471087836783
+372200  ekin = 123.029119674479 |  erot = 137.868775672147 | edyn = 260.897895346626 | ebond = 37.1207939636257 | eexcv = 0 | estk = -816.968418924053 | ehbond = -338.497336601126 | exstk = -149.590723431765 | ecoaxstk = 0 | edh = 29.0685546817967 | epot = -1238.86713031152 | etot = -977.969234964895
+372300  ekin = 111.069169822974 |  erot = 137.700647113196 | edyn = 248.76981693617 | ebond = 46.1636624755836 | eexcv = 0 | estk = -830.52010723484 | ehbond = -318.704671699569 | exstk = -153.299434409611 | ecoaxstk = 0 | edh = 29.3232303146335 | epot = -1227.0373205538 | etot = -978.267503617633
+372400  ekin = 133.411966211719 |  erot = 126.836234206077 | edyn = 260.248200417796 | ebond = 43.00201165017 | eexcv = 0 | estk = -811.402396592817 | ehbond = -356.773591066515 | exstk = -145.982084228004 | ecoaxstk = 0 | edh = 28.9459179654506 | epot = -1242.21014227172 | etot = -981.961941853919
+372500  ekin = 138.079198872134 |  erot = 131.617865184523 | edyn = 269.697064056657 | ebond = 44.2203817478934 | eexcv = 0 | estk = -829.869014132842 | ehbond = -333.69279210826 | exstk = -142.850534956053 | ecoaxstk = 0 | edh = 28.8942225650208 | epot = -1233.29773688424 | etot = -963.600672827584
+372600  ekin = 133.519413924869 |  erot = 129.951789625849 | edyn = 263.471203550718 | ebond = 40.7268092143672 | eexcv = 0 | estk = -818.746357600854 | ehbond = -337.854390666763 | exstk = -144.08358641022 | ecoaxstk = 0 | edh = 29.3583941455007 | epot = -1230.59913131797 | etot = -967.127927767251
+372700  ekin = 155.176090936213 |  erot = 132.111350643157 | edyn = 287.28744157937 | ebond = 41.1091704833187 | eexcv = 0 | estk = -821.50517662013 | ehbond = -334.09969005392 | exstk = -135.412049662794 | ecoaxstk = 0 | edh = 30.070264907317 | epot = -1219.83748094621 | etot = -932.550039366838
+372800  ekin = 138.856296494364 |  erot = 129.824369020229 | edyn = 268.680665514592 | ebond = 42.0567378140131 | eexcv = 0 | estk = -829.165852337286 | ehbond = -335.214621416471 | exstk = -135.302196775333 | ecoaxstk = 0 | edh = 29.9639632863251 | epot = -1227.66196942875 | etot = -958.98130391416
+372900  ekin = 137.226410338862 |  erot = 121.600146913523 | edyn = 258.826557252385 | ebond = 42.7074905867692 | eexcv = 0 | estk = -805.442168950344 | ehbond = -343.023411906261 | exstk = -143.059556913794 | ecoaxstk = 0 | edh = 29.7494991381866 | epot = -1219.06814804544 | etot = -960.241590793058
+373000  ekin = 147.333192564685 |  erot = 137.978686776586 | edyn = 285.311879341271 | ebond = 43.5848744662659 | eexcv = 0 | estk = -831.744059771004 | ehbond = -335.087327469074 | exstk = -138.566542909403 | ecoaxstk = 0 | edh = 29.5026919866932 | epot = -1232.31036369652 | etot = -946.998484355251
+373100  ekin = 131.581478548811 |  erot = 136.252659630903 | edyn = 267.834138179714 | ebond = 43.9656994893309 | eexcv = 0 | estk = -816.170075152816 | ehbond = -336.856228871359 | exstk = -139.742448111046 | ecoaxstk = 0 | edh = 29.4436336122065 | epot = -1219.35941903368 | etot = -951.52528085397
+373200  ekin = 131.676160583477 |  erot = 123.875030675705 | edyn = 255.551191259183 | ebond = 42.0022148149899 | eexcv = 0 | estk = -814.023754906564 | ehbond = -325.420068300217 | exstk = -148.940598528893 | ecoaxstk = 0 | edh = 29.2448507180351 | epot = -1217.13735620265 | etot = -961.586164943467
+373300  ekin = 134.571480227459 |  erot = 145.295358913865 | edyn = 279.866839141324 | ebond = 36.1107705519953 | eexcv = 0.118357077970311 | estk = -823.11621413754 | ehbond = -349.482999274509 | exstk = -140.074153147801 | ecoaxstk = 0 | edh = 29.1930926670127 | epot = -1247.25114626287 | etot = -967.384307121548
+373400  ekin = 131.970284332085 |  erot = 132.081931173755 | edyn = 264.05221550584 | ebond = 36.6447416489769 | eexcv = 0 | estk = -818.072418541685 | ehbond = -315.859525190402 | exstk = -141.591420856237 | ecoaxstk = 0 | edh = 29.417844180269 | epot = -1209.46077875908 | etot = -945.408563253238
+373500  ekin = 139.829805329457 |  erot = 126.003545557826 | edyn = 265.833350887283 | ebond = 34.1060947303788 | eexcv = 0 | estk = -826.133611154161 | ehbond = -315.156165599073 | exstk = -147.278152700602 | ecoaxstk = 0 | edh = 29.6017093816319 | epot = -1224.86012534183 | etot = -959.026774454542
+373600  ekin = 126.103077324622 |  erot = 139.758637915475 | edyn = 265.861715240097 | ebond = 44.3675100943992 | eexcv = 0 | estk = -832.46843752202 | ehbond = -333.600936924472 | exstk = -139.965825935041 | ecoaxstk = 0 | edh = 29.2536393036122 | epot = -1232.41405098352 | etot = -966.552335743424
+373700  ekin = 132.165539878624 |  erot = 131.805742637974 | edyn = 263.971282516598 | ebond = 40.0690949259852 | eexcv = 0 | estk = -830.173955434578 | ehbond = -321.467044378326 | exstk = -141.242159094917 | ecoaxstk = 0 | edh = 29.5555516604193 | epot = -1223.25851232142 | etot = -959.287229804819
+373800  ekin = 135.729866800871 |  erot = 146.421343134162 | edyn = 282.151209935033 | ebond = 38.5577826015349 | eexcv = 0 | estk = -809.675680646907 | ehbond = -322.522725758636 | exstk = -148.097900940408 | ecoaxstk = 0 | edh = 29.5426117265539 | epot = -1212.19591301786 | etot = -930.044703082829
+373900  ekin = 144.484494170148 |  erot = 131.219365352841 | edyn = 275.703859522989 | ebond = 35.038103456247 | eexcv = 0 | estk = -814.174404685696 | ehbond = -319.3309700933 | exstk = -144.238517958864 | ecoaxstk = 0 | edh = 29.5663541415601 | epot = -1213.13943514005 | etot = -937.435575617064
+374000  ekin = 135.69771714644 |  erot = 143.423664498982 | edyn = 279.121381645422 | ebond = 39.6598492284416 | eexcv = 0 | estk = -845.646184563181 | ehbond = -314.614598085301 | exstk = -146.951933596045 | ecoaxstk = 0 | edh = 29.8510295610757 | epot = -1237.70183745501 | etot = -958.580455809587
+374100  ekin = 124.880795286297 |  erot = 115.135208963148 | edyn = 240.016004249445 | ebond = 41.4387123801659 | eexcv = 0 | estk = -814.813357345226 | ehbond = -340.539765025357 | exstk = -146.813410085729 | ecoaxstk = 0 | edh = 29.1424297120999 | epot = -1231.58539036405 | etot = -991.569386114602
+374200  ekin = 137.45020606323 |  erot = 130.689714977608 | edyn = 268.139921040838 | ebond = 38.4892572369105 | eexcv = 0 | estk = -828.507712424845 | ehbond = -336.263875799588 | exstk = -151.730785751945 | ecoaxstk = 0 | edh = 28.9960491089232 | epot = -1249.01706763054 | etot = -980.877146589706
+374300  ekin = 119.328360582193 |  erot = 118.588814476913 | edyn = 237.917175059106 | ebond = 37.4395005475401 | eexcv = 0 | estk = -824.53482103663 | ehbond = -328.310422174018 | exstk = -139.826701896339 | ecoaxstk = 0 | edh = 29.3135250777614 | epot = -1225.91891948169 | etot = -988.001744422579
+374400  ekin = 121.013569659247 |  erot = 145.010868895697 | edyn = 266.024438554944 | ebond = 38.119547053424 | eexcv = 0 | estk = -823.161720685264 | ehbond = -332.110732984935 | exstk = -140.874242326126 | ecoaxstk = 0 | edh = 29.3333491735151 | epot = -1228.69379976939 | etot = -962.669361214443
+374500  ekin = 140.064541928153 |  erot = 141.877773707973 | edyn = 281.942315636126 | ebond = 40.9313600821989 | eexcv = 0 | estk = -828.397159210425 | ehbond = -347.57127206246 | exstk = -138.692699295923 | ecoaxstk = 0 | edh = 29.4710346852598 | epot = -1244.25873580135 | etot = -962.316420165224
+374600  ekin = 124.3301839826 |  erot = 142.532670619034 | edyn = 266.862854601635 | ebond = 48.0835015795762 | eexcv = 0 | estk = -830.116961894146 | ehbond = -321.002902810766 | exstk = -147.908998872878 | ecoaxstk = 0 | edh = 29.4151887508238 | epot = -1221.53017324739 | etot = -954.667318645755
+374700  ekin = 137.264527233084 |  erot = 132.29882906403 | edyn = 269.563356297115 | ebond = 43.3335153780715 | eexcv = 0 | estk = -832.085229688601 | ehbond = -330.831589985583 | exstk = -147.255606134353 | ecoaxstk = 0 | edh = 29.6890758991828 | epot = -1237.14983453128 | etot = -967.586478234168
+374800  ekin = 125.935592387637 |  erot = 141.24193087048 | edyn = 267.177523258117 | ebond = 44.0547998755827 | eexcv = 0 | estk = -848.477521674125 | ehbond = -333.3992454459 | exstk = -135.366827623514 | ecoaxstk = 0 | edh = 29.727042273842 | epot = -1243.46175259411 | etot = -976.284229335997
+374900  ekin = 124.8143861494 |  erot = 126.20239457338 | edyn = 251.01678072278 | ebond = 40.963333951731 | eexcv = 0 | estk = -821.321192542925 | ehbond = -346.587958817058 | exstk = -145.27496602542 | ecoaxstk = 0 | edh = 29.2637599134381 | epot = -1242.95702352023 | etot = -991.940242797453
+375000  ekin = 128.668780440858 |  erot = 119.900152500991 | edyn = 248.568932941849 | ebond = 34.5865227418756 | eexcv = 0 | estk = -840.330094746511 | ehbond = -344.037165407822 | exstk = -143.739067574615 | ecoaxstk = 0 | edh = 29.5426677159945 | epot = -1263.97713727108 | etot = -1015.40820432923
+375100  ekin = 136.454860579534 |  erot = 118.605944350011 | edyn = 255.060804929545 | ebond = 37.3390237815776 | eexcv = 0 | estk = -834.02513427231 | ehbond = -327.374977159549 | exstk = -141.852062409239 | ecoaxstk = 0 | edh = 29.5183118920669 | epot = -1236.39483816745 | etot = -981.334033237908
+375200  ekin = 138.331900796864 |  erot = 147.408209541838 | edyn = 285.740110338701 | ebond = 35.8787192964554 | eexcv = 0 | estk = -829.036968195253 | ehbond = -345.85663167082 | exstk = -140.976286314857 | ecoaxstk = 0 | edh = 29.2827976106705 | epot = -1250.7083692738 | etot = -964.968258935103
+375300  ekin = 140.757422909782 |  erot = 144.81740179693 | edyn = 285.574824706712 | ebond = 46.7003525590365 | eexcv = 0 | estk = -840.736328275306 | ehbond = -324.331630417415 | exstk = -143.067087548272 | ecoaxstk = 0 | edh = 29.4968793028477 | epot = -1231.93781437911 | etot = -946.362989672397
+375400  ekin = 137.475574018148 |  erot = 143.128054118523 | edyn = 280.603628136671 | ebond = 39.4059246026514 | eexcv = 0 | estk = -823.166511315468 | ehbond = -339.333122301327 | exstk = -136.380997494944 | ecoaxstk = 0 | edh = 29.2271176517981 | epot = -1230.24758885729 | etot = -949.643960720618
+375500  ekin = 139.071344718263 |  erot = 125.799641180143 | edyn = 264.870985898407 | ebond = 41.1422603333795 | eexcv = 0 | estk = -835.347275475175 | ehbond = -340.607151025078 | exstk = -137.577208763634 | ecoaxstk = 0 | edh = 29.5611372649297 | epot = -1242.82823766558 | etot = -977.957251767171
+375600  ekin = 112.582039532628 |  erot = 135.951101283275 | edyn = 248.533140815903 | ebond = 38.4978872531961 | eexcv = 0 | estk = -828.082877392081 | ehbond = -325.172380948426 | exstk = -138.795102057477 | ecoaxstk = 0 | edh = 30.4087491968236 | epot = -1223.14372394796 | etot = -974.610583132062
+375700  ekin = 124.803052589225 |  erot = 133.652904402149 | edyn = 258.455956991373 | ebond = 54.2950967578433 | eexcv = 0 | estk = -826.228261660536 | ehbond = -345.498003976642 | exstk = -138.518050548447 | ecoaxstk = 0 | edh = 29.8659304986402 | epot = -1226.08328892914 | etot = -967.627331937768
+375800  ekin = 138.002492883832 |  erot = 128.708407260237 | edyn = 266.710900144069 | ebond = 47.918166427386 | eexcv = 0 | estk = -819.894737469527 | ehbond = -337.734141737446 | exstk = -148.351133353206 | ecoaxstk = 0 | edh = 29.7040285171813 | epot = -1228.35781761561 | etot = -961.646917471542
+375900  ekin = 129.284136742724 |  erot = 129.042946485035 | edyn = 258.327083227759 | ebond = 43.6656754217466 | eexcv = 0 | estk = -829.628688554527 | ehbond = -324.004731799471 | exstk = -131.565259494596 | ecoaxstk = 0 | edh = 29.7359890463893 | epot = -1211.79701538046 | etot = -953.469932152699
+376000  ekin = 140.766446154422 |  erot = 119.545520501634 | edyn = 260.311966656056 | ebond = 42.8279461594944 | eexcv = 0 | estk = -814.164117645861 | ehbond = -327.402691995434 | exstk = -142.835972771748 | ecoaxstk = 0 | edh = 29.9244439241853 | epot = -1211.65039232936 | etot = -951.338425673307
+376100  ekin = 121.938450967352 |  erot = 117.832894925903 | edyn = 239.771345893255 | ebond = 50.4026870155192 | eexcv = 0 | estk = -832.491088898901 | ehbond = -312.429038611377 | exstk = -145.985700207603 | ecoaxstk = 0 | edh = 29.5436601113284 | epot = -1210.95948059103 | etot = -971.188134697778
+376200  ekin = 124.173063514179 |  erot = 138.152289787844 | edyn = 262.325353302023 | ebond = 44.2886899648283 | eexcv = 0 | estk = -831.290832939213 | ehbond = -321.171712896713 | exstk = -142.42281180178 | ecoaxstk = 0 | edh = 29.6548705685252 | epot = -1220.94179710435 | etot = -958.616443802329
+376300  ekin = 136.395591485129 |  erot = 118.212606656319 | edyn = 254.608198141447 | ebond = 42.0658973276994 | eexcv = 0.030772364403572 | estk = -826.01836664899 | ehbond = -327.035839274229 | exstk = -148.20298194197 | ecoaxstk = 0 | edh = 29.3209188786623 | epot = -1229.83959929442 | etot = -975.231401152976
+376400  ekin = 134.71656283224 |  erot = 128.21176750004 | edyn = 262.928330332281 | ebond = 55.3513578285291 | eexcv = 0 | estk = -834.474813868783 | ehbond = -321.545784549372 | exstk = -139.302911112281 | ecoaxstk = 0 | edh = 29.95901609233 | epot = -1210.01313560958 | etot = -947.084805277296
+376500  ekin = 128.849318645926 |  erot = 131.082157161234 | edyn = 259.93147580716 | ebond = 42.975476830909 | eexcv = 0 | estk = -826.41991595109 | ehbond = -314.652530406778 | exstk = -145.173657190184 | ecoaxstk = 0 | edh = 29.7356337916376 | epot = -1213.53499292551 | etot = -953.603517118346
+376600  ekin = 138.214680028974 |  erot = 135.420195416813 | edyn = 273.634875445787 | ebond = 45.2577830972799 | eexcv = 0 | estk = -828.022873901182 | ehbond = -323.026986938914 | exstk = -138.092001098624 | ecoaxstk = 0 | edh = 29.7019232411102 | epot = -1214.18215560033 | etot = -940.547280154543
+376700  ekin = 137.997638382879 |  erot = 123.275110898153 | edyn = 261.272749281032 | ebond = 41.4205382009423 | eexcv = 0 | estk = -837.194536055055 | ehbond = -326.071507598002 | exstk = -139.554270935207 | ecoaxstk = 0 | edh = 29.7978810533153 | epot = -1231.60189533401 | etot = -970.329146052974
+376800  ekin = 135.862713598671 |  erot = 135.761644054688 | edyn = 271.624357653359 | ebond = 41.3310147644661 | eexcv = 0 | estk = -832.061392420989 | ehbond = -332.488655150829 | exstk = -141.091213485571 | ecoaxstk = 0 | edh = 29.5451203647378 | epot = -1234.76512592819 | etot = -963.140768274826
+376900  ekin = 140.629487896117 |  erot = 121.610551682481 | edyn = 262.240039578598 | ebond = 43.3928807341925 | eexcv = 0 | estk = -844.950103329617 | ehbond = -325.133405993393 | exstk = -135.266995037235 | ecoaxstk = 0 | edh = 29.797817997705 | epot = -1232.15980562835 | etot = -969.919766049749
+377000  ekin = 133.651981217711 |  erot = 135.134139292078 | edyn = 268.786120509788 | ebond = 38.9425588956486 | eexcv = 0 | estk = -842.034853124998 | ehbond = -332.020768293928 | exstk = -141.390811683691 | ecoaxstk = 0 | edh = 29.5962147866073 | epot = -1246.90765942036 | etot = -978.121538910574
+377100  ekin = 125.353218141475 |  erot = 129.819963374503 | edyn = 255.173181515978 | ebond = 45.9895108203894 | eexcv = 0 | estk = -844.56788727511 | ehbond = -311.051083549605 | exstk = -143.82558329263 | ecoaxstk = 0 | edh = 29.2353703428045 | epot = -1224.21967295415 | etot = -969.046491438173
+377200  ekin = 122.112707667668 |  erot = 127.838583524331 | edyn = 249.951291192 | ebond = 41.1001121580323 | eexcv = 0 | estk = -830.571369598502 | ehbond = -307.575794721415 | exstk = -140.166296634745 | ecoaxstk = 0 | edh = 29.4543068231597 | epot = -1207.75904197347 | etot = -957.807750781471
+377300  ekin = 119.419465117298 |  erot = 140.750225155143 | edyn = 260.169690272441 | ebond = 47.2108817531934 | eexcv = 1.59545954599078 | estk = -827.983591553017 | ehbond = -303.270301773413 | exstk = -141.406440890883 | ecoaxstk = 0 | edh = 29.3586511251314 | epot = -1194.495341793 | etot = -934.325651520557
+377400  ekin = 127.386681670222 |  erot = 130.654213545724 | edyn = 258.040895215946 | ebond = 52.2229857247477 | eexcv = 0 | estk = -834.453829764824 | ehbond = -294.991079015369 | exstk = -151.000402568593 | ecoaxstk = 0 | edh = 29.3379908353173 | epot = -1198.88433478872 | etot = -940.843439572775
+377500  ekin = 134.497711503578 |  erot = 129.855677200599 | edyn = 264.353388704178 | ebond = 47.8143050087605 | eexcv = 0 | estk = -824.394670032583 | ehbond = -329.634448862364 | exstk = -141.338609966871 | ecoaxstk = 0 | edh = 29.1346432399312 | epot = -1218.41878061313 | etot = -954.065391908949
+377600  ekin = 120.938807073272 |  erot = 144.550674943948 | edyn = 265.48948201722 | ebond = 29.7068367034312 | eexcv = 0 | estk = -810.926586934784 | ehbond = -335.68353277555 | exstk = -146.775432316471 | ecoaxstk = 0 | edh = 28.7295712929779 | epot = -1234.9491440304 | etot = -969.459662013176
+377700  ekin = 140.691754530921 |  erot = 123.318060442494 | edyn = 264.009814973415 | ebond = 40.0926468667473 | eexcv = 0 | estk = -833.572575786714 | ehbond = -321.642382671657 | exstk = -148.514792654671 | ecoaxstk = 0 | edh = 28.9287349782672 | epot = -1234.70836926803 | etot = -970.698554294612
+377800  ekin = 133.060900921116 |  erot = 138.2865646094 | edyn = 271.347465530516 | ebond = 35.3640514432864 | eexcv = 0 | estk = -814.668748842675 | ehbond = -329.446275603166 | exstk = -150.002751840709 | ecoaxstk = 0 | edh = 29.0001640305118 | epot = -1229.75356081275 | etot = -958.406095282236
+377900  ekin = 143.952077268017 |  erot = 147.55065093198 | edyn = 291.502728199997 | ebond = 38.9025615189381 | eexcv = 0 | estk = -824.323613077412 | ehbond = -312.504507421577 | exstk = -156.382166893743 | ecoaxstk = 0 | edh = 29.4359852630853 | epot = -1224.87174061071 | etot = -933.369012410713
+378000  ekin = 146.989528433775 |  erot = 134.256577169566 | edyn = 281.246105603341 | ebond = 50.8918418488897 | eexcv = 0 | estk = -831.217324821255 | ehbond = -316.020818341835 | exstk = -156.253640140569 | ecoaxstk = 0 | edh = 29.3044645617353 | epot = -1223.29547689303 | etot = -942.049371289693
+378100  ekin = 136.873402125807 |  erot = 143.782365270747 | edyn = 280.655767396553 | ebond = 42.5657073262987 | eexcv = 0 | estk = -823.529202267954 | ehbond = -328.867915435294 | exstk = -150.017706238225 | ecoaxstk = 0 | edh = 28.9427209644357 | epot = -1230.90639565074 | etot = -950.250628254186
+378200  ekin = 131.787030464044 |  erot = 128.815883012379 | edyn = 260.602913476423 | ebond = 40.9171587897508 | eexcv = 0 | estk = -818.734948020431 | ehbond = -315.387878443292 | exstk = -146.603778067461 | ecoaxstk = 0 | edh = 29.323433244383 | epot = -1210.48601249705 | etot = -949.883099020628
+378300  ekin = 131.27716628356 |  erot = 120.604739702292 | edyn = 251.881905985852 | ebond = 33.1692237946303 | eexcv = 0 | estk = -811.528504138974 | ehbond = -328.931897655091 | exstk = -136.554508257843 | ecoaxstk = 0 | edh = 29.3174730886054 | epot = -1214.52821316867 | etot = -962.64630718282
+378400  ekin = 137.324126382133 |  erot = 127.627219085487 | edyn = 264.95134546762 | ebond = 40.2417568720072 | eexcv = 0 | estk = -820.383520240551 | ehbond = -325.537302751888 | exstk = -146.686737044571 | ecoaxstk = 0 | edh = 28.984260185098 | epot = -1223.3815429799 | etot = -958.430197512285
+378500  ekin = 136.701324708109 |  erot = 116.818843294912 | edyn = 253.520168003021 | ebond = 41.8779804590784 | eexcv = 0 | estk = -839.204645773517 | ehbond = -331.891577729318 | exstk = -135.385935980379 | ecoaxstk = 0 | edh = 29.6570855320594 | epot = -1234.94709349208 | etot = -981.426925489055
+378600  ekin = 132.501857988182 |  erot = 123.537781163244 | edyn = 256.039639151426 | ebond = 47.3831080244318 | eexcv = 0 | estk = -837.10530959189 | ehbond = -341.264173534434 | exstk = -137.786445026616 | ecoaxstk = 0 | edh = 29.8801321084131 | epot = -1238.8926880201 | etot = -982.853048868669
+378700  ekin = 134.667015800992 |  erot = 125.497888605162 | edyn = 260.164904406153 | ebond = 36.5885949407357 | eexcv = 0 | estk = -823.716090005449 | ehbond = -325.133919996062 | exstk = -144.171956106558 | ecoaxstk = 0 | edh = 30.0074291249373 | epot = -1226.4259420424 | etot = -966.261037636242
+378800  ekin = 122.172209693484 |  erot = 121.628815507503 | edyn = 243.801025200987 | ebond = 38.4631440232799 | eexcv = 0 | estk = -824.905911163941 | ehbond = -322.916035094058 | exstk = -152.763157811935 | ecoaxstk = 0 | edh = 29.7433565902102 | epot = -1232.37860345644 | etot = -988.577578255457
+378900  ekin = 132.057264888799 |  erot = 125.76738119667 | edyn = 257.824646085469 | ebond = 48.9810193326288 | eexcv = 0 | estk = -836.291337882489 | ehbond = -331.062265504737 | exstk = -132.715549177193 | ecoaxstk = 0 | edh = 30.1061285333327 | epot = -1220.98200469846 | etot = -963.157358612989
+379000  ekin = 123.735629684205 |  erot = 134.557251034462 | edyn = 258.292880718668 | ebond = 47.358684965919 | eexcv = 0 | estk = -822.768951189656 | ehbond = -326.378567013939 | exstk = -144.355310945217 | ecoaxstk = 0 | edh = 29.9829137024661 | epot = -1216.16123048043 | etot = -957.86834976176
+379100  ekin = 131.295238447237 |  erot = 134.179837129408 | edyn = 265.475075576645 | ebond = 42.472018855273 | eexcv = 0 | estk = -814.562883916409 | ehbond = -322.170471828168 | exstk = -143.624321156853 | ecoaxstk = 0 | edh = 30.0516142377405 | epot = -1207.83404380842 | etot = -942.358968231772
+379200  ekin = 136.404299899776 |  erot = 138.461147000615 | edyn = 274.865446900391 | ebond = 46.7020253225408 | eexcv = 0 | estk = -808.668144126535 | ehbond = -328.677124360269 | exstk = -141.228042002111 | ecoaxstk = 0 | edh = 30.1169329296444 | epot = -1201.75435223673 | etot = -926.888905336339
+379300  ekin = 133.145028942996 |  erot = 153.522480240887 | edyn = 286.667509183883 | ebond = 36.713879355008 | eexcv = 0 | estk = -833.356521803778 | ehbond = -327.79249529776 | exstk = -136.133382363572 | ecoaxstk = 0 | edh = 30.3220918888018 | epot = -1230.2464282213 | etot = -943.578919037417
+379400  ekin = 146.681476372646 |  erot = 127.473828242331 | edyn = 274.155304614976 | ebond = 35.6731273118601 | eexcv = 0 | estk = -832.419346798387 | ehbond = -331.084365136278 | exstk = -148.142415609448 | ecoaxstk = 0 | edh = 29.5483113201232 | epot = -1246.42468891213 | etot = -972.269384297153
+379500  ekin = 124.141592273372 |  erot = 119.856199635382 | edyn = 243.997791908753 | ebond = 38.5556921733564 | eexcv = 0 | estk = -793.475653284361 | ehbond = -330.730901153013 | exstk = -151.7379105708 | ecoaxstk = 0 | edh = 29.3436799564521 | epot = -1208.04509287837 | etot = -964.047300969612
+379600  ekin = 134.133943969173 |  erot = 143.244167030326 | edyn = 277.378110999499 | ebond = 38.6542896284634 | eexcv = 0 | estk = -813.984849240779 | ehbond = -335.339989817597 | exstk = -146.537460856903 | ecoaxstk = 0 | edh = 29.0127853933863 | epot = -1228.19522489343 | etot = -950.81711389393
+379700  ekin = 145.564303707016 |  erot = 135.591056681744 | edyn = 281.15536038876 | ebond = 38.2339925479085 | eexcv = 0 | estk = -833.659619378867 | ehbond = -303.178959339087 | exstk = -136.399491739799 | ecoaxstk = 0 | edh = 28.8922238930142 | epot = -1206.11185401683 | etot = -924.956493628071
+379800  ekin = 145.140616866397 |  erot = 140.590665713088 | edyn = 285.731282579485 | ebond = 36.8503176709518 | eexcv = 0 | estk = -816.296882308364 | ehbond = -335.976033458051 | exstk = -138.039961662601 | ecoaxstk = 0 | edh = 28.5344505141159 | epot = -1224.92810924395 | etot = -939.196826664463
+379900  ekin = 131.51551637609 |  erot = 134.778058351015 | edyn = 266.293574727105 | ebond = 40.3620569020621 | eexcv = 0 | estk = -798.659767886449 | ehbond = -329.202926355863 | exstk = -147.174744861777 | ecoaxstk = 0 | edh = 28.7235511197671 | epot = -1205.95183108226 | etot = -939.658256355156
+380000  ekin = 139.403416670252 |  erot = 129.910124980786 | edyn = 269.313541651038 | ebond = 39.4541836811976 | eexcv = 0 | estk = -816.248363166493 | ehbond = -347.727544323859 | exstk = -145.147871637422 | ecoaxstk = 0 | edh = 28.412595190148 | epot = -1241.25700025643 | etot = -971.94345860539
+380100  ekin = 129.691821083228 |  erot = 135.242965968602 | edyn = 264.93478705183 | ebond = 42.9920685992464 | eexcv = 0 | estk = -813.640350971142 | ehbond = -332.214872383575 | exstk = -141.108675996078 | ecoaxstk = 0 | edh = 28.5034056603382 | epot = -1215.46842509121 | etot = -950.53363803938
+380200  ekin = 133.011852924058 |  erot = 142.376898038784 | edyn = 275.388750962843 | ebond = 40.666816716753 | eexcv = 0 | estk = -813.085729011206 | ehbond = -328.538797641143 | exstk = -145.064078039174 | ecoaxstk = 0 | edh = 28.6070044177321 | epot = -1217.41478355704 | etot = -942.026032594194
+380300  ekin = 140.759083979969 |  erot = 119.334006921268 | edyn = 260.093090901237 | ebond = 46.2401963688389 | eexcv = 0 | estk = -816.61651542767 | ehbond = -333.744510314174 | exstk = -149.984410969476 | ecoaxstk = 0 | edh = 29.0412133673234 | epot = -1225.06402697516 | etot = -964.97093607392
+380400  ekin = 127.996688939121 |  erot = 128.661959483431 | edyn = 256.658648422552 | ebond = 50.4945299589991 | eexcv = 0 | estk = -825.787606141478 | ehbond = -336.246569980086 | exstk = -143.401709845212 | ecoaxstk = 0 | edh = 29.077115693156 | epot = -1225.86424031462 | etot = -969.205591892071
+380500  ekin = 131.302839507742 |  erot = 124.463738945594 | edyn = 255.766578453335 | ebond = 43.1177266389261 | eexcv = 0 | estk = -826.166848511013 | ehbond = -332.074575088476 | exstk = -142.100451516286 | ecoaxstk = 0 | edh = 29.2400591696588 | epot = -1227.98408930719 | etot = -972.217510853854
+380600  ekin = 129.933472411359 |  erot = 118.865137248263 | edyn = 248.798609659622 | ebond = 38.4673680934241 | eexcv = 0 | estk = -827.748854366264 | ehbond = -332.874870823695 | exstk = -148.785416081127 | ecoaxstk = 0 | edh = 29.5623403558099 | epot = -1241.37943282185 | etot = -992.580823162231
+380700  ekin = 134.509492681683 |  erot = 129.635325550171 | edyn = 264.144818231854 | ebond = 40.5950104932932 | eexcv = 0 | estk = -819.13349880603 | ehbond = -341.059110397601 | exstk = -149.040849200072 | ecoaxstk = 0 | edh = 29.4874835659014 | epot = -1239.15096434451 | etot = -975.006146112655
+380800  ekin = 134.944140229507 |  erot = 129.556380303326 | edyn = 264.500520532833 | ebond = 39.8617454025239 | eexcv = 0 | estk = -821.467149963686 | ehbond = -339.15058482295 | exstk = -143.343176945128 | ecoaxstk = 0 | edh = 30.1059664943855 | epot = -1233.99319983485 | etot = -969.492679302022
+380900  ekin = 120.649107051358 |  erot = 122.47263219172 | edyn = 243.121739243079 | ebond = 34.8514342079706 | eexcv = 0 | estk = -811.536061978178 | ehbond = -355.387853099914 | exstk = -132.363245264706 | ecoaxstk = 0 | edh = 30.6902558924648 | epot = -1233.74547024236 | etot = -990.623730999284
+381000  ekin = 143.062494223396 |  erot = 134.23250361281 | edyn = 277.294997836206 | ebond = 39.9943060327757 | eexcv = 0 | estk = -816.182215716724 | ehbond = -334.995178519664 | exstk = -151.867882681539 | ecoaxstk = 0 | edh = 29.8987751336182 | epot = -1233.15219575153 | etot = -955.857197915327
+381100  ekin = 122.749691774329 |  erot = 126.471202777911 | edyn = 249.220894552239 | ebond = 41.1139086164898 | eexcv = 0 | estk = -837.96111734456 | ehbond = -331.130534244947 | exstk = -132.343182237797 | ecoaxstk = 0 | edh = 29.9763229521259 | epot = -1230.34460225869 | etot = -981.123707706449
+381200  ekin = 125.615927599708 |  erot = 135.256924431119 | edyn = 260.872852030828 | ebond = 37.9504961320917 | eexcv = 0 | estk = -827.094366127319 | ehbond = -327.940180548828 | exstk = -137.769806136253 | ecoaxstk = 0 | edh = 29.2396922508728 | epot = -1225.61416442944 | etot = -964.741312398608
+381300  ekin = 126.793988677249 |  erot = 120.766722672366 | edyn = 247.560711349615 | ebond = 41.419021728089 | eexcv = 0 | estk = -820.389530730721 | ehbond = -332.177954469077 | exstk = -141.54828493579 | ecoaxstk = 0 | edh = 29.129020770143 | epot = -1223.56772763736 | etot = -976.00701628774
+381400  ekin = 127.944158573806 |  erot = 122.90250902763 | edyn = 250.846667601435 | ebond = 48.7102782748281 | eexcv = 0 | estk = -839.479615587665 | ehbond = -327.643478833753 | exstk = -142.789870533723 | ecoaxstk = 0 | edh = 29.4410219950906 | epot = -1231.76166468522 | etot = -980.914997083788
+381500  ekin = 127.034351269318 |  erot = 127.712705577428 | edyn = 254.747056846746 | ebond = 32.6153537437762 | eexcv = 0 | estk = -820.5504567864 | ehbond = -329.272135532808 | exstk = -142.800231965474 | ecoaxstk = 0 | edh = 29.2908305760341 | epot = -1230.71663996487 | etot = -975.969583118126
+381600  ekin = 146.478744891495 |  erot = 139.916137973164 | edyn = 286.394882864659 | ebond = 42.5303173443357 | eexcv = 0 | estk = -831.62363740766 | ehbond = -337.978009592193 | exstk = -137.666761832972 | ecoaxstk = 0 | edh = 29.1025549431846 | epot = -1235.6355365453 | etot = -949.240653680645
+381700  ekin = 125.454158248373 |  erot = 116.766209655534 | edyn = 242.220367903907 | ebond = 43.5523895102952 | eexcv = 0 | estk = -820.491685607219 | ehbond = -322.914970821562 | exstk = -144.771505158005 | ecoaxstk = 0 | edh = 29.3197799261395 | epot = -1215.30599215035 | etot = -973.085624246445
+381800  ekin = 131.19942220199 |  erot = 142.442594101431 | edyn = 273.642016303421 | ebond = 43.1395555978079 | eexcv = 0 | estk = -814.98427229038 | ehbond = -327.761946456296 | exstk = -143.829249111334 | ecoaxstk = 0 | edh = 29.7965932922652 | epot = -1213.63931896794 | etot = -939.997302664516
+381900  ekin = 127.199188253368 |  erot = 143.03351199135 | edyn = 270.232700244718 | ebond = 54.434781575796 | eexcv = 0 | estk = -823.183532068462 | ehbond = -329.608887817152 | exstk = -143.12885184847 | ecoaxstk = 0 | edh = 29.7012293485245 | epot = -1211.78526080976 | etot = -941.552560565047
+382000  ekin = 139.851313963009 |  erot = 129.720350108809 | edyn = 269.571664071818 | ebond = 43.0184662861966 | eexcv = 0 | estk = -843.369880960561 | ehbond = -339.508192167646 | exstk = -141.379815783656 | ecoaxstk = 0 | edh = 29.689955606541 | epot = -1251.54946701913 | etot = -981.977802947308
+382100  ekin = 135.31824974479 |  erot = 130.604216832335 | edyn = 265.922466577125 | ebond = 45.397123870806 | eexcv = 0 | estk = -846.305799035118 | ehbond = -341.739256377054 | exstk = -140.879444535669 | ecoaxstk = 0 | edh = 29.685145112681 | epot = -1253.84223096435 | etot = -987.919764387229
+382200  ekin = 114.277303899481 |  erot = 121.653681452049 | edyn = 235.93098535153 | ebond = 38.1188830052299 | eexcv = 0 | estk = -832.337561890166 | ehbond = -328.346878755623 | exstk = -141.880852337456 | ecoaxstk = 0 | edh = 29.7327526443155 | epot = -1234.7136573337 | etot = -998.78267198217
+382300  ekin = 128.603542049921 |  erot = 153.417593476842 | edyn = 282.021135526763 | ebond = 50.2717378481527 | eexcv = 0 | estk = -834.494080488175 | ehbond = -330.515766681448 | exstk = -140.261320134021 | ecoaxstk = 0 | edh = 29.3997516007959 | epot = -1225.5996778547 | etot = -943.578542327932
+382400  ekin = 137.059695340776 |  erot = 118.611827210378 | edyn = 255.671522551154 | ebond = 53.2559498011418 | eexcv = 0 | estk = -826.389316691171 | ehbond = -306.20549577329 | exstk = -148.555354127409 | ecoaxstk = 0 | edh = 29.3858549440898 | epot = -1198.50836184664 | etot = -942.836839295485
+382500  ekin = 119.213115834576 |  erot = 148.9576622908 | edyn = 268.170778125376 | ebond = 47.4695809356361 | eexcv = 0 | estk = -836.593866033949 | ehbond = -338.782446714669 | exstk = -142.613494657759 | ecoaxstk = 0 | edh = 29.1524657532982 | epot = -1241.36776071744 | etot = -973.196982592066
+382600  ekin = 127.905966167891 |  erot = 121.599700755973 | edyn = 249.505666923863 | ebond = 50.8333670188498 | eexcv = 0 | estk = -834.568911143181 | ehbond = -337.573328293639 | exstk = -142.759733693934 | ecoaxstk = 0 | edh = 29.3050939257635 | epot = -1234.76351218614 | etot = -985.257845262278
+382700  ekin = 124.597513278094 |  erot = 123.54549523531 | edyn = 248.143008513404 | ebond = 41.8103081546387 | eexcv = 0 | estk = -825.262435227206 | ehbond = -331.797231291599 | exstk = -145.117361779277 | ecoaxstk = 0 | edh = 29.6338013238044 | epot = -1230.73291881964 | etot = -982.589910306235
+382800  ekin = 118.720205507225 |  erot = 130.192734169102 | edyn = 248.912939676327 | ebond = 44.9861297690288 | eexcv = 0 | estk = -835.213023720926 | ehbond = -331.459605996371 | exstk = -145.518069231411 | ecoaxstk = 0 | edh = 30.3462083547058 | epot = -1236.85836082497 | etot = -987.945421148647
+382900  ekin = 124.228646172302 |  erot = 138.362432026992 | edyn = 262.591078199294 | ebond = 45.3135239581134 | eexcv = 0 | estk = -846.257498592788 | ehbond = -330.547392839136 | exstk = -142.945957816292 | ecoaxstk = 0 | edh = 30.6666814111688 | epot = -1243.77064387893 | etot = -981.17956567964
+383000  ekin = 126.941643855669 |  erot = 122.856099291911 | edyn = 249.797743147579 | ebond = 38.4009865618564 | eexcv = 0 | estk = -832.040871656424 | ehbond = -333.14359971949 | exstk = -133.368226873293 | ecoaxstk = 0 | edh = 30.1216376136513 | epot = -1230.0300740737 | etot = -980.23233092612
+383100  ekin = 141.30904733332 |  erot = 125.362763388342 | edyn = 266.671810721662 | ebond = 41.1169170756535 | eexcv = 0 | estk = -807.515286036161 | ehbond = -355.552807375065 | exstk = -135.823915058925 | ecoaxstk = 0 | edh = 29.6449666405071 | epot = -1228.13012475399 | etot = -961.458314032327
+383200  ekin = 142.024472056225 |  erot = 118.28831154161 | edyn = 260.312783597835 | ebond = 39.8674720363119 | eexcv = 0 | estk = -820.651088396867 | ehbond = -325.982450952024 | exstk = -143.848252210326 | ecoaxstk = 0 | edh = 29.4566150118395 | epot = -1221.15770451106 | etot = -960.84492091323
+383300  ekin = 128.864988200875 |  erot = 126.996890126153 | edyn = 255.861878327028 | ebond = 52.9113096666605 | eexcv = 0 | estk = -809.747164086921 | ehbond = -330.751928544306 | exstk = -140.850686867207 | ecoaxstk = 0 | edh = 29.2377702877278 | epot = -1199.20069954405 | etot = -943.338821217018
+383400  ekin = 114.894417332872 |  erot = 143.918472758034 | edyn = 258.812890090906 | ebond = 45.1296541630378 | eexcv = 0 | estk = -789.076562690116 | ehbond = -339.915588185565 | exstk = -152.021675098953 | ecoaxstk = 0 | edh = 28.508563504362 | epot = -1207.37560830723 | etot = -948.562718216328
+383500  ekin = 144.998871606489 |  erot = 127.37345028627 | edyn = 272.372321892759 | ebond = 40.6394191870421 | eexcv = 0 | estk = -807.166863306438 | ehbond = -337.439531759633 | exstk = -151.493083638286 | ecoaxstk = 0 | edh = 28.7461296769585 | epot = -1226.71392984036 | etot = -954.341607947598
+383600  ekin = 132.70209434158 |  erot = 129.252289675181 | edyn = 261.954384016762 | ebond = 40.5180349999823 | eexcv = 0 | estk = -809.504677910486 | ehbond = -322.449594622997 | exstk = -145.778508942257 | ecoaxstk = 0 | edh = 28.8069007136871 | epot = -1208.40784576207 | etot = -946.453461745308
+383700  ekin = 129.231021738842 |  erot = 128.802592623827 | edyn = 258.033614362669 | ebond = 42.811969788762 | eexcv = 0 | estk = -815.051982758627 | ehbond = -323.179601264477 | exstk = -148.088385839008 | ecoaxstk = 0 | edh = 28.5089595915484 | epot = -1214.9990404818 | etot = -956.965426119132
+383800  ekin = 143.011716367679 |  erot = 140.409484437564 | edyn = 283.421200805243 | ebond = 43.8324342545392 | eexcv = 0 | estk = -811.610646398525 | ehbond = -357.203124774725 | exstk = -150.908142825958 | ecoaxstk = 0 | edh = 28.4751708142263 | epot = -1247.41430893044 | etot = -963.9931081252
+383900  ekin = 144.51211183399 |  erot = 136.399696223139 | edyn = 280.911808057129 | ebond = 47.2527046192539 | eexcv = 0 | estk = -819.027363834469 | ehbond = -332.086294925793 | exstk = -154.675060227251 | ecoaxstk = 0 | edh = 28.4694241311104 | epot = -1230.06659023715 | etot = -949.15478218002
+384000  ekin = 135.317522278845 |  erot = 143.436845985182 | edyn = 278.754368264027 | ebond = 37.9410407789763 | eexcv = 0 | estk = -814.888521878416 | ehbond = -323.92923000406 | exstk = -144.342703272825 | ecoaxstk = 0 | edh = 28.2764415583245 | epot = -1216.942972818 | etot = -938.188604553972
+384100  ekin = 134.075613494623 |  erot = 131.300320505309 | edyn = 265.375933999932 | ebond = 33.3498878532918 | eexcv = 0 | estk = -814.935637587562 | ehbond = -331.847602643373 | exstk = -148.447858556069 | ecoaxstk = 0 | edh = 28.1270772917354 | epot = -1233.75413364198 | etot = -968.378199642046
+384200  ekin = 139.93342491245 |  erot = 144.064005619011 | edyn = 283.997430531461 | ebond = 42.0804820541078 | eexcv = 0 | estk = -823.097336105256 | ehbond = -333.907672475248 | exstk = -151.43659853812 | ecoaxstk = 0 | edh = 28.3056310850829 | epot = -1238.05549397943 | etot = -954.058063447972
+384300  ekin = 131.957599524731 |  erot = 144.714116895741 | edyn = 276.671716420472 | ebond = 40.9725885143478 | eexcv = 0 | estk = -813.839828275841 | ehbond = -345.771651748985 | exstk = -145.352025503282 | ecoaxstk = 0 | edh = 28.103405186492 | epot = -1235.88751182727 | etot = -959.215795406796
+384400  ekin = 127.50565987045 |  erot = 136.522356802669 | edyn = 264.028016673119 | ebond = 36.6356593262296 | eexcv = 0 | estk = -831.565428008905 | ehbond = -321.485808333816 | exstk = -154.087334221196 | ecoaxstk = 0 | edh = 27.9270322271495 | epot = -1242.57587901054 | etot = -978.547862337419
+384500  ekin = 123.553412066352 |  erot = 123.696078118935 | edyn = 247.249490185287 | ebond = 37.8020881386813 | eexcv = 0 | estk = -824.52148826278 | ehbond = -340.033367238641 | exstk = -151.221052226563 | ecoaxstk = 0 | edh = 28.5038590735541 | epot = -1249.46996051575 | etot = -1002.22047033046
+384600  ekin = 115.892115459868 |  erot = 135.863412850571 | edyn = 251.755528310439 | ebond = 40.9383065766447 | eexcv = 0 | estk = -817.070561358002 | ehbond = -333.023490336471 | exstk = -147.407479510708 | ecoaxstk = 0 | edh = 29.0083342371506 | epot = -1227.55489039139 | etot = -975.799362080946
+384700  ekin = 146.32276640865 |  erot = 125.425208900667 | edyn = 271.747975309317 | ebond = 28.7529286401865 | eexcv = 0 | estk = -803.15813824851 | ehbond = -347.899991887491 | exstk = -150.867101082025 | ecoaxstk = 0 | edh = 28.99680432031 | epot = -1244.17549825753 | etot = -972.427522948212
+384800  ekin = 116.862765410269 |  erot = 129.119856150824 | edyn = 245.982621561093 | ebond = 39.8895508631136 | eexcv = 0 | estk = -822.79483580381 | ehbond = -343.85786309399 | exstk = -150.14545218995 | ecoaxstk = 0 | edh = 29.3082358866569 | epot = -1247.60036433798 | etot = -1001.61774277689
+384900  ekin = 124.562264544462 |  erot = 128.838874673366 | edyn = 253.401139217828 | ebond = 42.8286969034813 | eexcv = 0 | estk = -819.54036709288 | ehbond = -344.43102637197 | exstk = -144.391859567146 | ecoaxstk = 0 | edh = 29.1808222699699 | epot = -1236.35373385854 | etot = -982.952594640717
+385000  ekin = 131.068850343533 |  erot = 129.364929616594 | edyn = 260.433779960127 | ebond = 49.5865688764368 | eexcv = 0 | estk = -828.900567326736 | ehbond = -334.631348869284 | exstk = -141.535695455415 | ecoaxstk = 0 | edh = 29.3000363874991 | epot = -1226.1810063875 | etot = -965.747226427373
+385100  ekin = 127.391423332163 |  erot = 135.014608913373 | edyn = 262.406032245536 | ebond = 48.4063778196384 | eexcv = 0 | estk = -822.304265548883 | ehbond = -336.409939904077 | exstk = -149.082149314807 | ecoaxstk = 0 | edh = 29.1735381789031 | epot = -1230.21643876923 | etot = -967.81040652369
+385200  ekin = 138.362716217482 |  erot = 135.154023232201 | edyn = 273.516739449683 | ebond = 44.9800634312244 | eexcv = 0 | estk = -820.439766641376 | ehbond = -331.815198798137 | exstk = -145.026219545332 | ecoaxstk = 0 | edh = 29.3868882401359 | epot = -1222.91423331349 | etot = -949.397493863802
+385300  ekin = 145.518849269986 |  erot = 141.929330004764 | edyn = 287.44817927475 | ebond = 43.9200152117535 | eexcv = 0 | estk = -826.284728730421 | ehbond = -348.143349398242 | exstk = -144.221336814499 | ecoaxstk = 0 | edh = 30.4330533513435 | epot = -1244.29634638006 | etot = -956.848167105314
+385400  ekin = 130.963617789873 |  erot = 133.39952257174 | edyn = 264.363140361614 | ebond = 40.4927172404037 | eexcv = 0 | estk = -824.769833100949 | ehbond = -330.869061615329 | exstk = -141.553973831047 | ecoaxstk = 0 | edh = 30.0136860447908 | epot = -1226.68646526213 | etot = -962.323324900516
+385500  ekin = 134.184105427691 |  erot = 143.766960204136 | edyn = 277.951065631827 | ebond = 41.9096077474023 | eexcv = 0 | estk = -796.408962401948 | ehbond = -330.946706330103 | exstk = -145.359937992742 | ecoaxstk = 0 | edh = 29.9752851388396 | epot = -1200.83071383855 | etot = -922.879648206724
+385600  ekin = 147.766168705628 |  erot = 129.688212308048 | edyn = 277.454381013676 | ebond = 36.0120032609333 | eexcv = 0 | estk = -807.135188951018 | ehbond = -342.994786153931 | exstk = -148.858108962854 | ecoaxstk = 0 | edh = 29.400891351479 | epot = -1233.57518945539 | etot = -956.120808441715
+385700  ekin = 134.14348344598 |  erot = 129.599488454931 | edyn = 263.742971900911 | ebond = 37.635158465409 | eexcv = 0 | estk = -825.848420989494 | ehbond = -322.588516752568 | exstk = -139.860279155531 | ecoaxstk = 0 | edh = 29.2170850199753 | epot = -1221.44497341221 | etot = -957.702001511298
+385800  ekin = 126.640987335457 |  erot = 140.008042366752 | edyn = 266.649029702209 | ebond = 41.5226125386539 | eexcv = 0 | estk = -821.605078817603 | ehbond = -330.581700485945 | exstk = -144.411872792985 | ecoaxstk = 0 | edh = 29.2661323703725 | epot = -1225.80990718751 | etot = -959.160877485297
+385900  ekin = 132.225031831687 |  erot = 138.502257352882 | edyn = 270.727289184569 | ebond = 41.9460356413346 | eexcv = 0 | estk = -809.171152631508 | ehbond = -336.622864940861 | exstk = -147.152909209199 | ecoaxstk = 0 | edh = 28.915792130899 | epot = -1222.08509900933 | etot = -951.357809824765
+386000  ekin = 141.431977686469 |  erot = 119.329622560971 | edyn = 260.76160024744 | ebond = 44.4337058988467 | eexcv = 0 | estk = -814.909736671679 | ehbond = -326.118696975647 | exstk = -147.326152763206 | ecoaxstk = 0 | edh = 29.2279000000399 | epot = -1214.69298051165 | etot = -953.931380264206
+386100  ekin = 128.669704288935 |  erot = 116.701259036498 | edyn = 245.370963325433 | ebond = 37.8990289604846 | eexcv = 0 | estk = -838.130650425388 | ehbond = -324.381277072765 | exstk = -142.562866713874 | ecoaxstk = 0 | edh = 29.5316833048183 | epot = -1237.64408194672 | etot = -992.273118621291
+386200  ekin = 136.344357227487 |  erot = 131.299668686203 | edyn = 267.64402591369 | ebond = 41.829521375601 | eexcv = 0 | estk = -823.347787101851 | ehbond = -329.520065447699 | exstk = -145.802023953881 | ecoaxstk = 0 | edh = 29.6271143492528 | epot = -1227.21324077858 | etot = -959.569214864886
+386300  ekin = 128.20326238952 |  erot = 132.608882209684 | edyn = 260.812144599204 | ebond = 37.35724664792 | eexcv = 0 | estk = -811.638118405255 | ehbond = -328.84263315661 | exstk = -145.764651100076 | ecoaxstk = 0 | edh = 29.7785437707123 | epot = -1219.10961224331 | etot = -958.297467644105
+386400  ekin = 136.816992562456 |  erot = 134.579292409178 | edyn = 271.396284971634 | ebond = 44.2215835964095 | eexcv = 0 | estk = -826.05770711309 | ehbond = -325.769459066164 | exstk = -144.767274817868 | ecoaxstk = 0 | edh = 30.1862676951214 | epot = -1222.18658970559 | etot = -950.790304733956
+386500  ekin = 133.029833642739 |  erot = 116.085715558571 | edyn = 249.11554920131 | ebond = 44.2302072529037 | eexcv = 0 | estk = -823.308888914701 | ehbond = -321.185551668058 | exstk = -147.496964746191 | ecoaxstk = 0 | edh = 30.2296403829968 | epot = -1217.53155769305 | etot = -968.41600849174
+386600  ekin = 139.766468617146 |  erot = 125.707262543466 | edyn = 265.473731160612 | ebond = 37.050050955575 | eexcv = 0 | estk = -825.654948959045 | ehbond = -326.342967414474 | exstk = -147.957625240396 | ecoaxstk = 0 | edh = 29.7033599460337 | epot = -1233.20213071231 | etot = -967.728399551694
+386700  ekin = 150.171379230625 |  erot = 128.063609419193 | edyn = 278.234988649817 | ebond = 44.8656868923551 | eexcv = 0 | estk = -816.772953168957 | ehbond = -339.512315541892 | exstk = -148.686042629132 | ecoaxstk = 0 | edh = 29.5139649927806 | epot = -1230.59165945485 | etot = -952.356670805028
+386800  ekin = 136.195158888076 |  erot = 127.882771562262 | edyn = 264.077930450338 | ebond = 44.5472949078261 | eexcv = 0 | estk = -823.087575722577 | ehbond = -349.21908709407 | exstk = -145.631003701369 | ecoaxstk = 0 | edh = 29.6420189371054 | epot = -1243.74835267308 | etot = -979.670422222746
+386900  ekin = 149.469349575611 |  erot = 141.824476478018 | edyn = 291.293826053629 | ebond = 40.3204071714455 | eexcv = 0 | estk = -825.096640035706 | ehbond = -313.448665576779 | exstk = -145.939344676573 | ecoaxstk = 0 | edh = 29.3880167899057 | epot = -1214.77622632771 | etot = -923.482400274077
+387000  ekin = 133.943397636007 |  erot = 143.825213783739 | edyn = 277.768611419746 | ebond = 43.8874856348539 | eexcv = 0 | estk = -813.095818832682 | ehbond = -338.039664466672 | exstk = -137.656959260693 | ecoaxstk = 0 | edh = 29.1477656560698 | epot = -1215.75719126912 | etot = -937.988579849377
+387100  ekin = 135.741261885046 |  erot = 139.152236468525 | edyn = 274.893498353571 | ebond = 48.6589747977303 | eexcv = 0 | estk = -835.89237020585 | ehbond = -340.904178984625 | exstk = -143.005253750355 | ecoaxstk = 0 | edh = 28.5446136399782 | epot = -1242.59821450312 | etot = -967.70471614955
+387200  ekin = 135.721433357694 |  erot = 138.347102192502 | edyn = 274.068535550195 | ebond = 39.6201655748484 | eexcv = 0 | estk = -813.080269690445 | ehbond = -331.951781298937 | exstk = -156.676099410728 | ecoaxstk = 0 | edh = 28.4724558378237 | epot = -1233.61552898744 | etot = -959.546993437242
+387300  ekin = 128.778247960595 |  erot = 123.369231181103 | edyn = 252.147479141698 | ebond = 47.0418915212607 | eexcv = 0 | estk = -823.517919499056 | ehbond = -333.913785087952 | exstk = -145.425391916283 | ecoaxstk = 0 | edh = 28.4543062015092 | epot = -1227.36089878052 | etot = -975.213419638823
+387400  ekin = 124.527830962127 |  erot = 129.298794752374 | edyn = 253.826625714501 | ebond = 45.5753105405653 | eexcv = 0 | estk = -794.799912159307 | ehbond = -349.33527700655 | exstk = -151.062941669439 | ecoaxstk = 0 | edh = 27.8188645117274 | epot = -1221.803955783 | etot = -967.977330068503
+387500  ekin = 136.66174182707 |  erot = 131.688554184255 | edyn = 268.350296011326 | ebond = 41.3172975528555 | eexcv = 0 | estk = -797.464130743874 | ehbond = -347.839684730216 | exstk = -152.092597534511 | ecoaxstk = 0 | edh = 28.1983783957488 | epot = -1227.88073706 | etot = -959.530441048671
+387600  ekin = 140.731468335388 |  erot = 135.090825933115 | edyn = 275.822294268503 | ebond = 47.5123099092983 | eexcv = 0 | estk = -791.495119895949 | ehbond = -333.034215199037 | exstk = -147.959462612926 | ecoaxstk = 0 | edh = 28.2424704744724 | epot = -1196.73401732414 | etot = -920.911723055639
+387700  ekin = 140.697846717267 |  erot = 143.718145986986 | edyn = 284.415992704253 | ebond = 49.0678685763321 | eexcv = 0 | estk = -794.350741293053 | ehbond = -342.426200166549 | exstk = -153.811366073114 | ecoaxstk = 0 | edh = 28.658273712654 | epot = -1212.86216524373 | etot = -928.446172539477
+387800  ekin = 133.287072398443 |  erot = 125.178797946555 | edyn = 258.465870344998 | ebond = 48.3373330312534 | eexcv = 0 | estk = -802.738742714505 | ehbond = -332.32129629502 | exstk = -151.441659952157 | ecoaxstk = 0 | edh = 29.101500728738 | epot = -1209.06286520169 | etot = -950.596994856693
+387900  ekin = 131.470680804204 |  erot = 143.552744417296 | edyn = 275.0234252215 | ebond = 42.0098060149625 | eexcv = 0 | estk = -794.585271745891 | ehbond = -349.954161555531 | exstk = -145.749043406954 | ecoaxstk = 0 | edh = 29.0024186496344 | epot = -1219.27625204378 | etot = -944.25282682228
+388000  ekin = 133.945661225746 |  erot = 136.930369816965 | edyn = 270.876031042711 | ebond = 44.9238903611024 | eexcv = 0 | estk = -797.373915773648 | ehbond = -332.501532474494 | exstk = -149.106235516369 | ecoaxstk = 0 | edh = 29.0416107020374 | epot = -1205.01618270137 | etot = -934.14015165866
+388100  ekin = 150.226049883707 |  erot = 120.113083510807 | edyn = 270.339133394514 | ebond = 36.5599766668729 | eexcv = 0 | estk = -825.906674532788 | ehbond = -323.101867782026 | exstk = -147.582520052627 | ecoaxstk = 0 | edh = 28.8232458758842 | epot = -1231.20783982468 | etot = -960.868706430169
+388200  ekin = 133.633878528082 |  erot = 132.862682492963 | edyn = 266.496561021045 | ebond = 41.1116939802293 | eexcv = 0 | estk = -829.929915750399 | ehbond = -338.706403155522 | exstk = -139.71028019287 | ecoaxstk = 0 | edh = 29.3672817011379 | epot = -1237.86762341742 | etot = -971.371062396379
+388300  ekin = 125.943484031955 |  erot = 115.94893837373 | edyn = 241.892422405685 | ebond = 41.9294758159522 | eexcv = 0 | estk = -819.549490729852 | ehbond = -331.435175238783 | exstk = -152.570098570649 | ecoaxstk = 0 | edh = 28.4831811974373 | epot = -1233.14210752589 | etot = -991.24968512021
+388400  ekin = 127.872678789184 |  erot = 116.793109537591 | edyn = 244.665788326775 | ebond = 38.6955411957951 | eexcv = 0 | estk = -813.468209031941 | ehbond = -352.45543975154 | exstk = -148.704876327097 | ecoaxstk = 0 | edh = 28.3852644586449 | epot = -1247.54771945614 | etot = -1002.88193112936
+388500  ekin = 134.967916414589 |  erot = 125.514098982095 | edyn = 260.482015396684 | ebond = 37.5726525755957 | eexcv = 0 | estk = -809.06472243592 | ehbond = -346.758481994164 | exstk = -141.551449285207 | ecoaxstk = 0 | edh = 28.9151032965076 | epot = -1230.88689784319 | etot = -970.404882446504
+388600  ekin = 143.15229382403 |  erot = 131.462818936032 | edyn = 274.615112760061 | ebond = 42.5636856450953 | eexcv = 0 | estk = -835.718429332958 | ehbond = -336.079637530542 | exstk = -146.877395180864 | ecoaxstk = 0 | edh = 29.3188546335994 | epot = -1246.79292176567 | etot = -972.177809005608
+388700  ekin = 120.709503835936 |  erot = 136.278244541717 | edyn = 256.987748377653 | ebond = 34.7988244339856 | eexcv = 0 | estk = -814.069457977908 | ehbond = -330.680837810315 | exstk = -158.935233541804 | ecoaxstk = 0 | edh = 28.7827086958907 | epot = -1240.10399620015 | etot = -983.116247822498
+388800  ekin = 136.193873394177 |  erot = 138.582894325941 | edyn = 274.776767720118 | ebond = 44.7044799686333 | eexcv = 0 | estk = -818.198390198716 | ehbond = -346.776281745095 | exstk = -145.850576144369 | ecoaxstk = 0 | edh = 28.7546888652359 | epot = -1237.36607925431 | etot = -962.589311534194
+388900  ekin = 151.452886652463 |  erot = 125.199017716829 | edyn = 276.651904369292 | ebond = 40.2292936998885 | eexcv = 0 | estk = -822.101080811954 | ehbond = -326.020251488967 | exstk = -131.312074436745 | ecoaxstk = 0 | edh = 29.1823403443239 | epot = -1210.02177269345 | etot = -933.369868324162
+389000  ekin = 131.719446106052 |  erot = 135.411180539009 | edyn = 267.130626645061 | ebond = 43.6761837230961 | eexcv = 0 | estk = -805.389262639108 | ehbond = -333.586842969102 | exstk = -132.327131505596 | ecoaxstk = 0 | edh = 29.1964756253274 | epot = -1198.43057776538 | etot = -931.299951120321
+389100  ekin = 130.895477133937 |  erot = 131.286265320198 | edyn = 262.181742454135 | ebond = 41.2675855645487 | eexcv = 0 | estk = -827.742500121744 | ehbond = -327.872766879692 | exstk = -148.385931780274 | ecoaxstk = 0 | edh = 28.9961273365224 | epot = -1233.73748588064 | etot = -971.555743426504
+389200  ekin = 135.52601434201 |  erot = 128.113797266427 | edyn = 263.639811608438 | ebond = 41.172638588098 | eexcv = 0 | estk = -828.799258266598 | ehbond = -350.002896553279 | exstk = -128.100924299725 | ecoaxstk = 0 | edh = 29.5446396605008 | epot = -1236.185800871 | etot = -972.545989262566
+389300  ekin = 124.576519621169 |  erot = 106.987976559041 | edyn = 231.56449618021 | ebond = 38.6871556474565 | eexcv = 0 | estk = -828.463201315668 | ehbond = -334.934673353597 | exstk = -139.11664501142 | ecoaxstk = 0 | edh = 30.007271176913 | epot = -1233.82009285632 | etot = -1002.25559667611
+389400  ekin = 126.147368062598 |  erot = 124.45369076895 | edyn = 250.601058831549 | ebond = 43.35179333049 | eexcv = 0 | estk = -819.08665507622 | ehbond = -333.937654800319 | exstk = -154.244298832666 | ecoaxstk = 0 | edh = 29.9312986194996 | epot = -1233.98551675922 | etot = -983.384457927668
+389500  ekin = 115.190643847965 |  erot = 116.862327354765 | edyn = 232.05297120273 | ebond = 41.5628690239814 | eexcv = 0 | estk = -826.60766448186 | ehbond = -336.059941378746 | exstk = -141.116428565247 | ecoaxstk = 0 | edh = 29.9390270401372 | epot = -1232.28213836174 | etot = -1000.22916715901
+389600  ekin = 116.247033130029 |  erot = 115.77418331413 | edyn = 232.021216444159 | ebond = 42.0862754424875 | eexcv = 0 | estk = -835.288620903083 | ehbond = -336.254305133602 | exstk = -146.015020736229 | ecoaxstk = 0 | edh = 30.0077446924128 | epot = -1245.46392663801 | etot = -1013.44271019385
+389700  ekin = 122.333517917723 |  erot = 129.782532616317 | edyn = 252.116050534041 | ebond = 36.080680583743 | eexcv = 0 | estk = -826.863147258718 | ehbond = -329.689171783536 | exstk = -152.730398691612 | ecoaxstk = 0 | edh = 29.8414618013398 | epot = -1243.36057534878 | etot = -991.244524814743
+389800  ekin = 137.355782070479 |  erot = 121.634041003669 | edyn = 258.989823074147 | ebond = 38.4249676077288 | eexcv = 0 | estk = -841.524818893447 | ehbond = -333.034827878573 | exstk = -145.96597901857 | ecoaxstk = 0 | edh = 30.1082356387271 | epot = -1251.99242254413 | etot = -993.002599469987
+389900  ekin = 120.499408894063 |  erot = 134.378898563575 | edyn = 254.878307457638 | ebond = 33.314464802518 | eexcv = 0 | estk = -826.015713976371 | ehbond = -345.212221539968 | exstk = -145.133355669071 | ecoaxstk = 0 | edh = 29.9371534914768 | epot = -1253.10967289141 | etot = -998.231365433776
+390000  ekin = 128.889788958384 |  erot = 126.818063634426 | edyn = 255.70785259281 | ebond = 38.7269195831141 | eexcv = 0 | estk = -834.034768815465 | ehbond = -341.617232863058 | exstk = -145.766406242206 | ecoaxstk = 0 | edh = 30.0146294697343 | epot = -1252.67685886788 | etot = -996.969006275072
+390100  ekin = 124.535170907904 |  erot = 134.120368262057 | edyn = 258.655539169962 | ebond = 38.1612007646339 | eexcv = 0 | estk = -821.913992221759 | ehbond = -318.910431868805 | exstk = -149.780280025943 | ecoaxstk = 0 | edh = 29.990989391242 | epot = -1222.45251396063 | etot = -963.79697479067
+390200  ekin = 131.077262594427 |  erot = 136.41860395571 | edyn = 267.495866550137 | ebond = 34.7800865459617 | eexcv = 0 | estk = -825.527597553079 | ehbond = -331.260125121854 | exstk = -147.653778875771 | ecoaxstk = 0 | edh = 30.0003414716316 | epot = -1239.66107353311 | etot = -972.165206982974
+390300  ekin = 123.84305111043 |  erot = 144.34968503255 | edyn = 268.19273614298 | ebond = 39.2042901643209 | eexcv = 0 | estk = -816.762018652247 | ehbond = -348.013743154629 | exstk = -130.708622229445 | ecoaxstk = 0 | edh = 29.7922039978502 | epot = -1226.48788987415 | etot = -958.295153731169
+390400  ekin = 146.40525258938 |  erot = 132.682854139174 | edyn = 279.088106728554 | ebond = 37.4228375204943 | eexcv = 0 | estk = -818.824700850084 | ehbond = -326.115374262516 | exstk = -139.539781794827 | ecoaxstk = 0 | edh = 29.9564001201604 | epot = -1217.10061926677 | etot = -938.012512538219
+390500  ekin = 126.675158586291 |  erot = 118.907818978863 | edyn = 245.582977565154 | ebond = 36.4442958514343 | eexcv = 0 | estk = -813.192089421866 | ehbond = -333.201658260102 | exstk = -139.091488103243 | ecoaxstk = 0 | edh = 29.5276591519098 | epot = -1219.51328078187 | etot = -973.930303216713
+390600  ekin = 135.388092864472 |  erot = 124.491637675337 | edyn = 259.879730539808 | ebond = 40.6994268409086 | eexcv = 0 | estk = -830.530455833965 | ehbond = -334.147491493241 | exstk = -134.250024416157 | ecoaxstk = 0 | edh = 29.302861053729 | epot = -1228.92568384873 | etot = -969.045953308917
+390700  ekin = 133.6945509606 |  erot = 125.383679244808 | edyn = 259.078230205408 | ebond = 42.3035642170466 | eexcv = 0.0436385850996413 | estk = -827.659658935052 | ehbond = -342.507109070378 | exstk = -134.050391349203 | ecoaxstk = 0 | edh = 29.7408297249682 | epot = -1232.12912682752 | etot = -973.05089662211
+390800  ekin = 125.182942232864 |  erot = 121.312605799307 | edyn = 246.49554803217 | ebond = 42.01423673009 | eexcv = 0 | estk = -816.818872263575 | ehbond = -326.733081629726 | exstk = -144.180581769904 | ecoaxstk = 0 | edh = 30.1118248952992 | epot = -1215.60647403782 | etot = -969.110926005646
+390900  ekin = 128.480197557684 |  erot = 125.998561537936 | edyn = 254.47875909562 | ebond = 40.7247232477043 | eexcv = 0 | estk = -825.057194769479 | ehbond = -334.529644654612 | exstk = -149.424418658482 | ecoaxstk = 0 | edh = 30.5492947256961 | epot = -1237.73724010917 | etot = -983.258481013553
+391000  ekin = 138.594293914665 |  erot = 131.015909749258 | edyn = 269.610203663923 | ebond = 42.7866502889656 | eexcv = 0 | estk = -814.146882378467 | ehbond = -348.917661739028 | exstk = -147.98526785334 | ecoaxstk = 0 | edh = 30.0408018570552 | epot = -1238.22235982481 | etot = -968.612156160892
+391100  ekin = 120.303091678412 |  erot = 140.104065161846 | edyn = 260.407156840258 | ebond = 42.7685026771638 | eexcv = 0 | estk = -831.137107579026 | ehbond = -315.547098372774 | exstk = -145.033971936547 | ecoaxstk = 0 | edh = 29.7722119346666 | epot = -1219.17746327652 | etot = -958.770306436258
+391200  ekin = 120.295893664341 |  erot = 139.90948048243 | edyn = 260.205374146771 | ebond = 42.7714351611146 | eexcv = 0 | estk = -819.244586475412 | ehbond = -334.915535194196 | exstk = -145.380060708614 | ecoaxstk = 0 | edh = 29.9824983240563 | epot = -1226.78624889305 | etot = -966.58087474628
+391300  ekin = 116.783683364562 |  erot = 125.850433890587 | edyn = 242.634117255148 | ebond = 53.2700023327273 | eexcv = 0 | estk = -808.832707942883 | ehbond = -326.163567458362 | exstk = -152.147943340654 | ecoaxstk = 0 | edh = 29.9483701539879 | epot = -1203.92584625518 | etot = -961.291729000035
+391400  ekin = 112.358915667915 |  erot = 141.338011125799 | edyn = 253.696926793713 | ebond = 36.8496970752288 | eexcv = 0 | estk = -807.688880738953 | ehbond = -311.227956313099 | exstk = -152.469442341573 | ecoaxstk = 0 | edh = 29.5665716461241 | epot = -1204.97001067227 | etot = -951.273083878558
+391500  ekin = 130.518352492385 |  erot = 140.920065925153 | edyn = 271.438418417537 | ebond = 34.7217940657632 | eexcv = 0 | estk = -816.490429495287 | ehbond = -312.994367303087 | exstk = -147.807602780482 | ecoaxstk = 0 | edh = 29.4471772115052 | epot = -1213.12342830159 | etot = -941.68500988405
+391600  ekin = 128.755793768231 |  erot = 140.408866406871 | edyn = 269.164660175103 | ebond = 37.8688916450789 | eexcv = 0 | estk = -800.888139170932 | ehbond = -344.268194230346 | exstk = -146.067724690225 | ecoaxstk = 0 | edh = 30.0734155811257 | epot = -1223.2817508653 | etot = -954.117090690197
+391700  ekin = 126.914195951059 |  erot = 144.742935525176 | edyn = 271.657131476235 | ebond = 41.9141485957736 | eexcv = 0 | estk = -791.414286127225 | ehbond = -329.08603341286 | exstk = -154.459421965375 | ecoaxstk = 0 | edh = 30.0850940656411 | epot = -1202.96049884405 | etot = -931.30336736781
+391800  ekin = 131.563093480912 |  erot = 137.266713065048 | edyn = 268.82980654596 | ebond = 39.2029021409158 | eexcv = 0 | estk = -819.543060637878 | ehbond = -327.506858955036 | exstk = -145.385295948467 | ecoaxstk = 0 | edh = 30.3820308725681 | epot = -1222.8502825279 | etot = -954.020475981937
+391900  ekin = 115.006012187174 |  erot = 140.143089695159 | edyn = 255.149101882333 | ebond = 48.6058318660368 | eexcv = 0 | estk = -812.743922455923 | ehbond = -338.901558366074 | exstk = -138.463017741922 | ecoaxstk = 0 | edh = 30.17447276681 | epot = -1211.32819393107 | etot = -956.179092048739
+392000  ekin = 124.805155364249 |  erot = 127.86946283859 | edyn = 252.674618202838 | ebond = 41.2235235334254 | eexcv = 0 | estk = -829.583122622243 | ehbond = -323.211430930792 | exstk = -139.991046734446 | ecoaxstk = 0 | edh = 29.7124731749424 | epot = -1221.84960357911 | etot = -969.174985376274
+392100  ekin = 127.346830896504 |  erot = 126.308734743645 | edyn = 253.655565640149 | ebond = 43.5538835440604 | eexcv = 0 | estk = -824.450050716087 | ehbond = -343.122676580506 | exstk = -129.415646750825 | ecoaxstk = 0 | edh = 30.6909625933237 | epot = -1222.74352791003 | etot = -969.087962269885
+392200  ekin = 150.00100745988 |  erot = 128.732261104849 | edyn = 278.733268564729 | ebond = 38.9664969296362 | eexcv = 0 | estk = -820.351146442911 | ehbond = -320.062962706856 | exstk = -145.027122767859 | ecoaxstk = 0 | edh = 30.4222901241362 | epot = -1216.05244486385 | etot = -937.319176299125
+392300  ekin = 139.729417323059 |  erot = 134.451382556413 | edyn = 274.180799879472 | ebond = 41.7900087760035 | eexcv = 0 | estk = -821.04178866966 | ehbond = -330.006372924067 | exstk = -142.17946039607 | ecoaxstk = 0 | edh = 30.2266010181847 | epot = -1221.21101219561 | etot = -947.030212316137
+392400  ekin = 136.850749860739 |  erot = 145.559103378755 | edyn = 282.409853239495 | ebond = 40.8147651865399 | eexcv = 0 | estk = -813.890800201751 | ehbond = -346.581907207977 | exstk = -140.592845952204 | ecoaxstk = 0 | edh = 30.0993153357376 | epot = -1230.15147283965 | etot = -947.74161960016
+392500  ekin = 132.434305446017 |  erot = 141.99072696884 | edyn = 274.425032414857 | ebond = 50.3888256817875 | eexcv = 0.02155219900271 | estk = -816.662971735662 | ehbond = -329.774129971325 | exstk = -137.980803708617 | ecoaxstk = 0 | edh = 29.7772269333307 | epot = -1204.23030060148 | etot = -929.805268186626
+392600  ekin = 135.879938676883 |  erot = 137.280996195273 | edyn = 273.160934872156 | ebond = 42.4199483320764 | eexcv = 0 | estk = -821.693649961948 | ehbond = -322.736994752817 | exstk = -148.848974454553 | ecoaxstk = 0 | edh = 29.7576331067555 | epot = -1221.10203773049 | etot = -947.941102858329
+392700  ekin = 134.501199817422 |  erot = 138.180241718148 | edyn = 272.68144153557 | ebond = 38.2783537348381 | eexcv = 0 | estk = -812.867526170273 | ehbond = -330.132491524008 | exstk = -151.863841448368 | ecoaxstk = 0 | edh = 29.8613613427199 | epot = -1226.72414406509 | etot = -954.042702529521
+392800  ekin = 122.078294523257 |  erot = 124.900276626785 | edyn = 246.978571150042 | ebond = 34.4916887857534 | eexcv = 0 | estk = -808.382449817376 | ehbond = -334.980084819757 | exstk = -146.5713865565 | ecoaxstk = 0 | edh = 29.523323844521 | epot = -1225.91890856336 | etot = -978.940337413316
+392900  ekin = 137.073924885414 |  erot = 129.142220184804 | edyn = 266.216145070217 | ebond = 38.5830789211598 | eexcv = 0 | estk = -838.372743219853 | ehbond = -340.640693810102 | exstk = -147.735978989335 | ecoaxstk = 0 | edh = 29.398324439443 | epot = -1258.76801265869 | etot = -992.55186758847
+393000  ekin = 132.373690359452 |  erot = 134.972190688191 | edyn = 267.345881047644 | ebond = 31.3319642866423 | eexcv = 0 | estk = -813.431065788482 | ehbond = -347.068547687379 | exstk = -144.19118967611 | ecoaxstk = 0 | edh = 28.8127561846056 | epot = -1244.54608268072 | etot = -977.200201633079
+393100  ekin = 147.42446306298 |  erot = 136.551801275856 | edyn = 283.976264338836 | ebond = 35.9523984190314 | eexcv = 0 | estk = -810.827826013466 | ehbond = -330.654680777818 | exstk = -147.491821046114 | ecoaxstk = 0 | edh = 29.1128318202061 | epot = -1223.90909759816 | etot = -939.932833259325
+393200  ekin = 127.189333193738 |  erot = 108.029883163096 | edyn = 235.219216356833 | ebond = 36.7740632293228 | eexcv = 0 | estk = -814.112524146922 | ehbond = -338.506482189232 | exstk = -146.638459771288 | ecoaxstk = 0 | edh = 29.3249939823527 | epot = -1233.15840889577 | etot = -997.939192538932
+393300  ekin = 136.662797537907 |  erot = 124.298578869752 | edyn = 260.961376407659 | ebond = 35.2877429907471 | eexcv = 0 | estk = -816.001938678371 | ehbond = -334.391207323528 | exstk = -145.618912748028 | ecoaxstk = 0 | edh = 28.9784727876816 | epot = -1231.7458429715 | etot = -970.78446656384
+393400  ekin = 135.146995562356 |  erot = 138.386102188515 | edyn = 273.533097750871 | ebond = 37.7292543532034 | eexcv = 0 | estk = -831.322366777567 | ehbond = -332.307877801967 | exstk = -147.093180902984 | ecoaxstk = 0 | edh = 29.1540591688509 | epot = -1243.84011196046 | etot = -970.307014209592
+393500  ekin = 124.795279039684 |  erot = 141.718689376011 | edyn = 266.513968415695 | ebond = 43.2457117907844 | eexcv = 0 | estk = -836.820105698624 | ehbond = -329.478454227076 | exstk = -148.872436897161 | ecoaxstk = 0 | edh = 29.4933718176265 | epot = -1242.43191321445 | etot = -975.917944798755
+393600  ekin = 127.95982155657 |  erot = 124.586931387842 | edyn = 252.546752944412 | ebond = 38.078743323777 | eexcv = 0 | estk = -814.933216021036 | ehbond = -343.321387894893 | exstk = -145.72625607543 | ecoaxstk = 0 | edh = 29.2875828714953 | epot = -1236.61453379609 | etot = -984.067780851675
+393700  ekin = 130.390091107247 |  erot = 127.890076973092 | edyn = 258.280168080339 | ebond = 46.48986964951 | eexcv = 0 | estk = -815.347998632549 | ehbond = -338.160974460915 | exstk = -141.839681584485 | ecoaxstk = 0 | edh = 29.4800257924473 | epot = -1219.37875923599 | etot = -961.098591155653
+393800  ekin = 150.001620386858 |  erot = 134.941329832983 | edyn = 284.942950219841 | ebond = 41.205721976404 | eexcv = 0 | estk = -830.491945804781 | ehbond = -320.79113102703 | exstk = -136.160666051656 | ecoaxstk = 0 | edh = 29.7588805637566 | epot = -1216.47914034331 | etot = -931.536190123465
+393900  ekin = 141.380030966547 |  erot = 139.107822322132 | edyn = 280.487853288679 | ebond = 41.2600963709924 | eexcv = 0 | estk = -812.921655892706 | ehbond = -317.798227605977 | exstk = -144.174873936049 | ecoaxstk = 0 | edh = 29.3993424187458 | epot = -1204.23531864499 | etot = -923.747465356314
+394000  ekin = 144.346197538214 |  erot = 148.113192999453 | edyn = 292.459390537667 | ebond = 34.1375860009397 | eexcv = 0 | estk = -812.650080520874 | ehbond = -321.151002495671 | exstk = -152.833734187118 | ecoaxstk = 0 | edh = 28.9946973656387 | epot = -1223.50253383708 | etot = -931.043143299417
+394100  ekin = 130.413364144085 |  erot = 124.507175532313 | edyn = 254.920539676398 | ebond = 45.8912669682692 | eexcv = 0 | estk = -825.668447455059 | ehbond = -297.159805548384 | exstk = -144.952040043209 | ecoaxstk = 0 | edh = 29.8797962767585 | epot = -1192.00922980162 | etot = -937.088690125225
+394200  ekin = 130.418978749687 |  erot = 125.9006883257 | edyn = 256.319667075387 | ebond = 40.257294800554 | eexcv = 0 | estk = -796.329505410017 | ehbond = -328.42959846917 | exstk = -141.068302047245 | ecoaxstk = 0 | edh = 29.9470090350913 | epot = -1195.62310209079 | etot = -939.303435015399
+394300  ekin = 142.206067480642 |  erot = 130.309991044073 | edyn = 272.516058524715 | ebond = 40.4334002215772 | eexcv = 0 | estk = -824.601530336326 | ehbond = -318.468632198315 | exstk = -139.253194154543 | ecoaxstk = 0 | edh = 29.9480316360599 | epot = -1211.94192483155 | etot = -939.425866306832
+394400  ekin = 139.460779605405 |  erot = 121.030539960856 | edyn = 260.491319566261 | ebond = 47.5939099025294 | eexcv = 0 | estk = -836.675987821385 | ehbond = -298.228815002157 | exstk = -141.026633576946 | ecoaxstk = 0 | edh = 29.9175055025031 | epot = -1198.42002099545 | etot = -937.928701429194
+394500  ekin = 138.077464777292 |  erot = 129.18274040675 | edyn = 267.260205184042 | ebond = 33.1084979697616 | eexcv = 0 | estk = -818.884281424884 | ehbond = -318.808203235161 | exstk = -138.253720556905 | ecoaxstk = 0 | edh = 29.76464615486 | epot = -1213.07306109233 | etot = -945.812855908286
+394600  ekin = 137.117289317551 |  erot = 139.395532463293 | edyn = 276.512821780844 | ebond = 31.0778453542358 | eexcv = 0 | estk = -833.747472797989 | ehbond = -296.505858956173 | exstk = -154.305068274127 | ecoaxstk = 0 | edh = 29.6819339661253 | epot = -1223.79862070793 | etot = -947.285798927084
+394700  ekin = 140.519783679105 |  erot = 123.819949918639 | edyn = 264.339733597744 | ebond = 41.0594996193659 | eexcv = 0 | estk = -820.265644257823 | ehbond = -329.163856390411 | exstk = -136.683277653845 | ecoaxstk = 0 | edh = 30.1302699876018 | epot = -1214.92300869511 | etot = -950.583275097367
+394800  ekin = 133.581164922329 |  erot = 114.014212282154 | edyn = 247.595377204483 | ebond = 36.2124399889122 | eexcv = 0 | estk = -820.329073227175 | ehbond = -309.571987656323 | exstk = -139.467038161267 | ecoaxstk = 0 | edh = 29.9486860050092 | epot = -1203.20697305084 | etot = -955.611595846361
+394900  ekin = 135.295503603775 |  erot = 134.837379691944 | edyn = 270.132883295719 | ebond = 40.0065782969866 | eexcv = 0 | estk = -839.425869347711 | ehbond = -320.101775158007 | exstk = -145.702970996645 | ecoaxstk = 0 | edh = 29.6321313706532 | epot = -1235.59190583472 | etot = -965.459022539004
+395000  ekin = 141.478177699208 |  erot = 114.011742529202 | edyn = 255.48992022841 | ebond = 41.183227498062 | eexcv = 0 | estk = -813.837060319475 | ehbond = -334.49321384581 | exstk = -141.131848989877 | ecoaxstk = 0 | edh = 29.0962039946179 | epot = -1219.18269166248 | etot = -963.692771434072
+395100  ekin = 151.809491438231 |  erot = 144.536561250686 | edyn = 296.346052688917 | ebond = 36.4997119513818 | eexcv = 0 | estk = -828.392494102718 | ehbond = -350.535768889173 | exstk = -143.095490858585 | ecoaxstk = 0 | edh = 29.2136846584603 | epot = -1256.31035724063 | etot = -959.964304551718
+395200  ekin = 152.22248933485 |  erot = 137.325045056258 | edyn = 289.547534391109 | ebond = 39.68505034592 | eexcv = 0 | estk = -836.650660659949 | ehbond = -327.397034187127 | exstk = -146.14372737993 | ecoaxstk = 0 | edh = 29.4758246451958 | epot = -1241.03054723589 | etot = -951.483012844782
+395300  ekin = 131.47203966483 |  erot = 148.031530431904 | edyn = 279.503570096733 | ebond = 39.1190845348613 | eexcv = 0 | estk = -815.863960206202 | ehbond = -323.0163051 | exstk = -135.398682230112 | ecoaxstk = 0 | edh = 29.8507153588079 | epot = -1205.30914764264 | etot = -925.805577545911
+395400  ekin = 139.271752888502 |  erot = 124.624305144133 | edyn = 263.896058032635 | ebond = 42.3502473994668 | eexcv = 0 | estk = -828.745095401806 | ehbond = -324.096793316747 | exstk = -142.344168078299 | ecoaxstk = 0 | edh = 29.7090662049808 | epot = -1223.12674319241 | etot = -959.23068515977
+395500  ekin = 127.746602300564 |  erot = 132.973853585019 | edyn = 260.720455885583 | ebond = 44.8193396759802 | eexcv = 0 | estk = -834.147803020031 | ehbond = -330.867443537259 | exstk = -137.833747837443 | ecoaxstk = 0 | edh = 29.9317794930633 | epot = -1228.09787522569 | etot = -967.377419340106
+395600  ekin = 138.989645161966 |  erot = 129.399508351362 | edyn = 268.389153513328 | ebond = 43.4981753952957 | eexcv = 0 | estk = -832.582106032678 | ehbond = -348.474975420614 | exstk = -138.459914763354 | ecoaxstk = 0 | edh = 29.6793650791646 | epot = -1246.33945574219 | etot = -977.950302228858
+395700  ekin = 129.904419228876 |  erot = 130.007163138203 | edyn = 259.911582367079 | ebond = 51.8271887776274 | eexcv = 0 | estk = -837.168375138328 | ehbond = -330.549757477026 | exstk = -139.300103049058 | ecoaxstk = 0 | edh = 29.8852776191795 | epot = -1225.3057692676 | etot = -965.394186900526
+395800  ekin = 134.100020499085 |  erot = 133.0786630712 | edyn = 267.178683570285 | ebond = 36.7678594427967 | eexcv = 0 | estk = -833.96325891126 | ehbond = -342.431585654509 | exstk = -141.286406604238 | ecoaxstk = 0 | edh = 29.195171607084 | epot = -1251.71822012013 | etot = -984.539536549841
+395900  ekin = 120.2695939648 |  erot = 128.065993822945 | edyn = 248.335587787745 | ebond = 37.4918333069066 | eexcv = 0 | estk = -825.167114216552 | ehbond = -348.038371410484 | exstk = -146.224671283469 | ecoaxstk = 0 | edh = 29.0991766305684 | epot = -1252.83914697303 | etot = -1004.50355918529
+396000  ekin = 128.844086030082 |  erot = 124.916218598156 | edyn = 253.760304628238 | ebond = 45.9479874932238 | eexcv = 0 | estk = -831.688628941434 | ehbond = -341.336284454046 | exstk = -143.577130682117 | ecoaxstk = 0 | edh = 29.4815356915226 | epot = -1241.17252089285 | etot = -987.412216264613
+396100  ekin = 123.262515012361 |  erot = 118.754585072403 | edyn = 242.017100084764 | ebond = 41.5451035480017 | eexcv = 0 | estk = -823.361192791725 | ehbond = -330.077108770401 | exstk = -145.847448895655 | ecoaxstk = 0 | edh = 28.9031700862517 | epot = -1228.83747682353 | etot = -986.820376738763
+396200  ekin = 125.457885127706 |  erot = 126.210949846739 | edyn = 251.668834974445 | ebond = 44.8890174564239 | eexcv = 0 | estk = -820.825267079977 | ehbond = -332.213622329114 | exstk = -155.964829714495 | ecoaxstk = 0 | edh = 28.6497882080707 | epot = -1235.46491345909 | etot = -983.796078484647
+396300  ekin = 148.661889007004 |  erot = 139.418549484823 | edyn = 288.080438491827 | ebond = 36.9537343727323 | eexcv = 0 | estk = -809.824039446237 | ehbond = -344.432868494053 | exstk = -145.620193037538 | ecoaxstk = 0 | edh = 28.3750326309343 | epot = -1234.54833397416 | etot = -946.467895482335
+396400  ekin = 137.455537120927 |  erot = 133.656487198951 | edyn = 271.112024319878 | ebond = 37.6152980105459 | eexcv = 0 | estk = -798.497871036101 | ehbond = -341.045221780329 | exstk = -148.522081986912 | ecoaxstk = 0 | edh = 28.5041295744458 | epot = -1221.94574721835 | etot = -950.833722898472
+396500  ekin = 139.964877419082 |  erot = 136.284948766684 | edyn = 276.249826185766 | ebond = 40.6854469783633 | eexcv = 0 | estk = -804.098538365582 | ehbond = -337.150134380188 | exstk = -150.010786746362 | ecoaxstk = 0 | edh = 27.7759037765 | epot = -1222.79810873727 | etot = -946.548282551503
+396600  ekin = 144.705442682166 |  erot = 145.414383235206 | edyn = 290.119825917372 | ebond = 37.9729190626924 | eexcv = 0 | estk = -817.136825032975 | ehbond = -337.499531593608 | exstk = -149.138836149934 | ecoaxstk = 0 | edh = 27.8841662680936 | epot = -1237.91810744573 | etot = -947.798281528359
+396700  ekin = 126.041925609527 |  erot = 126.859456335891 | edyn = 252.901381945417 | ebond = 43.4902525042919 | eexcv = 0 | estk = -813.239542862771 | ehbond = -343.80120673263 | exstk = -145.414951866101 | ecoaxstk = 0 | edh = 28.2678868412082 | epot = -1230.697562116 | etot = -977.796180170584
+396800  ekin = 122.074592439138 |  erot = 132.017945944059 | edyn = 254.092538383197 | ebond = 43.6511839258406 | eexcv = 0 | estk = -807.327503278873 | ehbond = -341.113505604843 | exstk = -143.964576828811 | ecoaxstk = 0 | edh = 28.784920834784 | epot = -1219.9694809519 | etot = -965.876942568705
+396900  ekin = 129.303190872551 |  erot = 140.546614409404 | edyn = 269.849805281955 | ebond = 36.4311943714631 | eexcv = 0 | estk = -807.449073857184 | ehbond = -349.410365732285 | exstk = -154.733931655206 | ecoaxstk = 0 | edh = 28.4872100063425 | epot = -1246.67496686687 | etot = -976.825161584915
+397000  ekin = 121.575182309412 |  erot = 134.884671405173 | edyn = 256.459853714585 | ebond = 40.8217183765193 | eexcv = 0 | estk = -815.010115439245 | ehbond = -340.028283067865 | exstk = -142.762169255456 | ecoaxstk = 0 | edh = 28.6972094785005 | epot = -1228.28163990755 | etot = -971.821786192961
+397100  ekin = 120.344630801299 |  erot = 143.866550849005 | edyn = 264.211181650304 | ebond = 42.0023334213795 | eexcv = 0 | estk = -805.509492391501 | ehbond = -348.298279284371 | exstk = -147.566819474591 | ecoaxstk = 0 | edh = 28.5474598451227 | epot = -1230.82479788396 | etot = -966.613616233658
+397200  ekin = 108.977954211831 |  erot = 127.043308214682 | edyn = 236.021262426513 | ebond = 42.2203847452161 | eexcv = 0 | estk = -817.531295258524 | ehbond = -344.71523732762 | exstk = -146.258004568708 | ecoaxstk = 0 | edh = 28.8486232223691 | epot = -1237.43552918727 | etot = -1001.41426676075
+397300  ekin = 128.144826154416 |  erot = 135.817995719163 | edyn = 263.962821873579 | ebond = 36.7471044338026 | eexcv = 0 | estk = -822.786315834267 | ehbond = -342.716580369833 | exstk = -151.689867445985 | ecoaxstk = 0 | edh = 29.2391795329694 | epot = -1251.20647968331 | etot = -987.243657809735
+397400  ekin = 127.34577585977 |  erot = 132.144613681355 | edyn = 259.490389541125 | ebond = 37.9352841014351 | eexcv = 0 | estk = -826.717801667247 | ehbond = -333.714498609597 | exstk = -143.016599499623 | ecoaxstk = 0 | edh = 29.2309696271653 | epot = -1236.28264604787 | etot = -976.792256506741
+397500  ekin = 135.017598805606 |  erot = 138.426912963397 | edyn = 273.444511769002 | ebond = 36.1058876951663 | eexcv = 0 | estk = -824.746594826604 | ehbond = -350.783608920999 | exstk = -142.385487514357 | ecoaxstk = 0 | edh = 29.0394207475469 | epot = -1252.77038281925 | etot = -979.325871050244
+397600  ekin = 134.988569119444 |  erot = 125.34612915945 | edyn = 260.334698278894 | ebond = 38.7282234850059 | eexcv = 0 | estk = -822.464908262929 | ehbond = -326.619821219649 | exstk = -152.889647333152 | ecoaxstk = 0 | edh = 29.1819340151115 | epot = -1234.06421931561 | etot = -973.729521036719
+397700  ekin = 122.294339362198 |  erot = 136.015349177121 | edyn = 258.309688539319 | ebond = 52.3056817451277 | eexcv = 0 | estk = -811.279257565198 | ehbond = -318.252688533812 | exstk = -153.071537490175 | ecoaxstk = 0 | edh = 29.0335123688833 | epot = -1201.26428947517 | etot = -942.954600935855
+397800  ekin = 132.40164198882 |  erot = 127.449266599681 | edyn = 259.850908588501 | ebond = 40.9986895550562 | eexcv = 0 | estk = -802.911338920303 | ehbond = -347.795647628685 | exstk = -144.080957251293 | ecoaxstk = 0 | edh = 28.5076170667096 | epot = -1225.28163717851 | etot = -965.430728590013
+397900  ekin = 119.566668582338 |  erot = 135.245479113101 | edyn = 254.812147695439 | ebond = 41.4950011992053 | eexcv = 0 | estk = -823.350231273999 | ehbond = -333.103555957289 | exstk = -146.371610821098 | ecoaxstk = 0 | edh = 28.4915691644981 | epot = -1232.83882768868 | etot = -978.026679993243
+398000  ekin = 135.994856313693 |  erot = 147.312244929802 | edyn = 283.307101243495 | ebond = 37.7487683067644 | eexcv = 0 | estk = -821.113464125663 | ehbond = -331.200622710616 | exstk = -156.338467306792 | ecoaxstk = 0 | edh = 28.3827469036426 | epot = -1242.52103893266 | etot = -959.213937689168
+398100  ekin = 140.260165508149 |  erot = 124.289426954648 | edyn = 264.549592462797 | ebond = 40.7623920615003 | eexcv = 0 | estk = -807.606204326244 | ehbond = -347.723867287569 | exstk = -152.265665719663 | ecoaxstk = 0 | edh = 28.6506220777039 | epot = -1238.18272319427 | etot = -973.633130731474
+398200  ekin = 142.305038354622 |  erot = 123.246110844522 | edyn = 265.551149199144 | ebond = 36.4781142122939 | eexcv = 0 | estk = -817.967928440661 | ehbond = -345.445221189567 | exstk = -143.279075668696 | ecoaxstk = 0 | edh = 28.3814965294997 | epot = -1241.83261455713 | etot = -976.281465357986
+398300  ekin = 142.262997565518 |  erot = 141.967121339357 | edyn = 284.230118904875 | ebond = 34.3483773318443 | eexcv = 0 | estk = -833.991409135343 | ehbond = -333.101149598034 | exstk = -153.623186237541 | ecoaxstk = 0 | edh = 28.5046035226635 | epot = -1257.86276411641 | etot = -973.632645211536
+398400  ekin = 141.245966401741 |  erot = 126.595214061176 | edyn = 267.841180462916 | ebond = 42.9066359718711 | eexcv = 0 | estk = -827.000022016314 | ehbond = -335.207529392875 | exstk = -152.827829423701 | ecoaxstk = 0 | edh = 28.4807913294398 | epot = -1243.64795353158 | etot = -975.806773068663
+398500  ekin = 134.441835764822 |  erot = 135.101400737451 | edyn = 269.543236502273 | ebond = 42.1421846772403 | eexcv = 0 | estk = -831.162745233232 | ehbond = -324.660904522386 | exstk = -148.531344639889 | ecoaxstk = 0 | edh = 28.3102468388767 | epot = -1233.90256287939 | etot = -964.359326377117
+398600  ekin = 144.473995679375 |  erot = 136.238200238403 | edyn = 280.712195917778 | ebond = 41.4862013539326 | eexcv = 0 | estk = -825.407471532141 | ehbond = -345.63046624229 | exstk = -147.832462781483 | ecoaxstk = 0 | edh = 28.4326702227236 | epot = -1248.95152897926 | etot = -968.23933306148
+398700  ekin = 136.788896305611 |  erot = 134.095546837505 | edyn = 270.884443143117 | ebond = 38.2987809613488 | eexcv = 0 | estk = -797.42915168199 | ehbond = -343.301194333816 | exstk = -155.632887686999 | ecoaxstk = 0 | edh = 28.120781354383 | epot = -1229.94367138707 | etot = -959.059228243956
+398800  ekin = 121.173911689967 |  erot = 146.067805539132 | edyn = 267.241717229099 | ebond = 36.8637148095198 | eexcv = 0 | estk = -818.622580763045 | ehbond = -326.597444612846 | exstk = -150.194561716147 | ecoaxstk = 0 | edh = 28.147944441331 | epot = -1230.40292784119 | etot = -963.161210612089
+398900  ekin = 132.568599184515 |  erot = 130.042716841814 | edyn = 262.611316026329 | ebond = 45.9787217420034 | eexcv = 0 | estk = -828.542038864935 | ehbond = -328.866303873752 | exstk = -148.436319188892 | ecoaxstk = 0 | edh = 28.529284502915 | epot = -1231.33665568266 | etot = -968.725339656332
+399000  ekin = 133.670600859551 |  erot = 145.35341696736 | edyn = 279.02401782691 | ebond = 38.6097292788212 | eexcv = 0 | estk = -816.048081600452 | ehbond = -336.763376362078 | exstk = -149.862519578032 | ecoaxstk = 0 | edh = 28.3100942485687 | epot = -1235.75415401317 | etot = -956.730136186263
+399100  ekin = 127.708466577779 |  erot = 126.992288639974 | edyn = 254.700755217754 | ebond = 47.1979171784224 | eexcv = 0 | estk = -822.391102434322 | ehbond = -329.559452174887 | exstk = -150.267132997445 | ecoaxstk = 0 | edh = 27.9949351084986 | epot = -1227.02483531973 | etot = -972.324080101979
+399200  ekin = 138.767069796188 |  erot = 134.942539189447 | edyn = 273.709608985635 | ebond = 41.5494463019487 | eexcv = 0 | estk = -828.193199474403 | ehbond = -336.360124376366 | exstk = -148.368791428025 | ecoaxstk = 0 | edh = 28.2198395980985 | epot = -1243.15282937875 | etot = -969.443220393112
+399300  ekin = 133.390240831807 |  erot = 130.006188413791 | edyn = 263.396429245597 | ebond = 34.3821720572605 | eexcv = 0 | estk = -812.526802721227 | ehbond = -345.353944604211 | exstk = -148.806976676963 | ecoaxstk = 0 | edh = 28.2517725944887 | epot = -1244.05377935065 | etot = -980.657350105054
+399400  ekin = 134.837958549817 |  erot = 117.846675420884 | edyn = 252.684633970701 | ebond = 41.4701356055618 | eexcv = 0 | estk = -819.691626549901 | ehbond = -329.06324659441 | exstk = -147.02170615592 | ecoaxstk = 0 | edh = 28.8294339583776 | epot = -1225.47700973629 | etot = -972.792375765591
+399500  ekin = 135.589052070939 |  erot = 130.863951964733 | edyn = 266.453004035672 | ebond = 36.2076626157512 | eexcv = 0 | estk = -815.434806593884 | ehbond = -345.532972045391 | exstk = -153.21788191045 | ecoaxstk = 0 | edh = 28.8621181911208 | epot = -1249.11587974285 | etot = -982.662875707182
+399600  ekin = 122.749302771984 |  erot = 118.086516315679 | edyn = 240.835819087662 | ebond = 37.4109067227236 | eexcv = 0 | estk = -818.404058840814 | ehbond = -321.6793520087 | exstk = -151.78578830963 | ecoaxstk = 0 | edh = 28.562587066957 | epot = -1225.89570536946 | etot = -985.059886281801
+399700  ekin = 129.770866937685 |  erot = 131.711100280733 | edyn = 261.481967218417 | ebond = 45.642124732179 | eexcv = 0 | estk = -817.018867780863 | ehbond = -335.669419411397 | exstk = -150.007963721397 | ecoaxstk = 0 | edh = 28.691635499216 | epot = -1228.36249068226 | etot = -966.880523463845
+399800  ekin = 137.077867020101 |  erot = 134.458416570938 | edyn = 271.536283591039 | ebond = 36.1613806353244 | eexcv = 0 | estk = -807.238327236669 | ehbond = -348.269314033937 | exstk = -145.429479601645 | ecoaxstk = 0 | edh = 29.1258407198752 | epot = -1235.64989951705 | etot = -964.113615926012
+399900  ekin = 125.541907224952 |  erot = 127.419339080708 | edyn = 252.96124630566 | ebond = 40.1260187186707 | eexcv = 0 | estk = -833.317336615041 | ehbond = -314.50257863834 | exstk = -143.220035197648 | ecoaxstk = 0 | edh = 29.6573262621091 | epot = -1221.25660547025 | etot = -968.295359164589
+400000  ekin = 134.189814319193 |  erot = 128.705951154237 | edyn = 262.895765473431 | ebond = 41.7801340299796 | eexcv = 0 | estk = -831.903628185501 | ehbond = -321.647284182128 | exstk = -141.864996056661 | ecoaxstk = 0 | edh = 29.4160162234104 | epot = -1224.2197581709 | etot = -961.323992697469
+400100  ekin = 147.168887554311 |  erot = 123.931202946554 | edyn = 271.100090500864 | ebond = 43.9900668608321 | eexcv = 0 | estk = -812.126126751877 | ehbond = -331.613162920403 | exstk = -143.170973358683 | ecoaxstk = 0 | edh = 29.6958227765727 | epot = -1213.22437339356 | etot = -942.124282892694
+400200  ekin = 139.578798818855 |  erot = 138.318965193753 | edyn = 277.897764012608 | ebond = 49.0062046321682 | eexcv = 0 | estk = -827.022525924148 | ehbond = -333.306389800274 | exstk = -140.821282581173 | ecoaxstk = 0 | edh = 30.0980176968527 | epot = -1222.04597597657 | etot = -944.148211963967
+400300  ekin = 140.458073465846 |  erot = 144.131334356539 | edyn = 284.589407822385 | ebond = 39.8455348606946 | eexcv = 0 | estk = -811.244648055274 | ehbond = -339.905670159654 | exstk = -140.766016179467 | ecoaxstk = 0 | edh = 30.2203740895837 | epot = -1221.85042544412 | etot = -937.261017621731
+400400  ekin = 128.355094135278 |  erot = 120.358155523835 | edyn = 248.713249659113 | ebond = 40.6676515568486 | eexcv = 0 | estk = -800.323755787392 | ehbond = -332.759159144195 | exstk = -153.647106246405 | ecoaxstk = 0 | edh = 29.3448988333924 | epot = -1216.71747078775 | etot = -968.004221128637
+400500  ekin = 139.947491048932 |  erot = 135.117559170349 | edyn = 275.065050219281 | ebond = 42.4532944807152 | eexcv = 0 | estk = -827.896142709801 | ehbond = -328.436615288687 | exstk = -136.957272244017 | ecoaxstk = 0 | edh = 29.8054208867454 | epot = -1221.03131487504 | etot = -945.966264655763
+400600  ekin = 138.838036747157 |  erot = 122.331444346289 | edyn = 261.169481093446 | ebond = 43.2152594611199 | eexcv = 0 | estk = -836.244548441478 | ehbond = -339.250732409534 | exstk = -143.36454639408 | ecoaxstk = 0 | edh = 29.6298861754821 | epot = -1246.01468160849 | etot = -984.845200515045
+400700  ekin = 124.413483384369 |  erot = 126.427019867128 | edyn = 250.840503251497 | ebond = 43.6603006904275 | eexcv = 0 | estk = -810.142412581678 | ehbond = -355.423550574441 | exstk = -151.496706686347 | ecoaxstk = 0 | edh = 28.8923435831851 | epot = -1244.51002556885 | etot = -993.669522317356
+400800  ekin = 130.892839535321 |  erot = 141.614534114264 | edyn = 272.507373649585 | ebond = 37.1397374271722 | eexcv = 0 | estk = -814.856984924029 | ehbond = -315.445813780624 | exstk = -150.181517297163 | ecoaxstk = 0 | edh = 29.3089457895252 | epot = -1214.03563278512 | etot = -941.528259135534
+400900  ekin = 142.651663730626 |  erot = 129.733273092342 | edyn = 272.384936822968 | ebond = 43.503811884399 | eexcv = 0 | estk = -823.263097650394 | ehbond = -342.46954964871 | exstk = -139.855180770334 | ecoaxstk = 0 | edh = 29.2665957309674 | epot = -1232.81742045407 | etot = -960.432483631104
+401000  ekin = 133.558891954259 |  erot = 117.565485711225 | edyn = 251.124377665484 | ebond = 45.0913849495405 | eexcv = 0 | estk = -827.684906008461 | ehbond = -316.888780959141 | exstk = -142.527791667274 | ecoaxstk = 0 | edh = 29.2273863599639 | epot = -1212.78270732537 | etot = -961.658329659887
+401100  ekin = 136.655846612686 |  erot = 131.907217714979 | edyn = 268.563064327666 | ebond = 41.7478914189223 | eexcv = 0 | estk = -813.292251007006 | ehbond = -341.26387688728 | exstk = -148.535161268762 | ecoaxstk = 0 | edh = 28.9006065616161 | epot = -1232.44279118251 | etot = -963.879726854844
+401200  ekin = 148.101528608513 |  erot = 141.181994356918 | edyn = 289.283522965431 | ebond = 40.7596603681757 | eexcv = 0 | estk = -815.401263805093 | ehbond = -327.398179725619 | exstk = -144.476867539945 | ecoaxstk = 0 | edh = 29.0187610662103 | epot = -1217.49788963627 | etot = -928.21436667084
+401300  ekin = 127.151616759145 |  erot = 127.621347308663 | edyn = 254.772964067808 | ebond = 38.7937626976858 | eexcv = 0 | estk = -793.80842124506 | ehbond = -322.421444802011 | exstk = -144.724700098888 | ecoaxstk = 0 | edh = 29.3931170239608 | epot = -1192.76768642431 | etot = -937.994722356504
+401400  ekin = 125.858367034553 |  erot = 131.094278885815 | edyn = 256.952645920368 | ebond = 45.4220240451433 | eexcv = 0 | estk = -825.12056666841 | ehbond = -341.778111601995 | exstk = -142.371467789273 | ecoaxstk = 0 | edh = 29.4456088085621 | epot = -1234.40251320597 | etot = -977.449867285603
+401500  ekin = 134.026039271978 |  erot = 115.13917476784 | edyn = 249.165214039818 | ebond = 41.7759995369704 | eexcv = 0 | estk = -831.399073383142 | ehbond = -339.160962784845 | exstk = -140.747625672054 | ecoaxstk = 0 | edh = 29.4419010751185 | epot = -1240.08976122795 | etot = -990.924547188135
+401600  ekin = 129.077831076127 |  erot = 121.547240557601 | edyn = 250.625071633728 | ebond = 42.4165516991575 | eexcv = 0 | estk = -844.583302324357 | ehbond = -355.335086818667 | exstk = -144.918450961099 | ecoaxstk = 0 | edh = 29.3730017081949 | epot = -1273.04728669677 | etot = -1022.42221506304
+401700  ekin = 119.920736807304 |  erot = 119.576602177879 | edyn = 239.497338985183 | ebond = 44.3809610162183 | eexcv = 0 | estk = -824.643313251284 | ehbond = -344.537889631882 | exstk = -137.308453760668 | ecoaxstk = 0 | edh = 29.9438502466871 | epot = -1232.16484538093 | etot = -992.667506395745
+401800  ekin = 127.631830638055 |  erot = 145.306308020621 | edyn = 272.938138658677 | ebond = 36.4005707209688 | eexcv = 0 | estk = -818.024649932809 | ehbond = -327.228381881456 | exstk = -139.248801519691 | ecoaxstk = 0 | edh = 29.8935818792777 | epot = -1218.20768073371 | etot = -945.269542075033
+401900  ekin = 145.481883241237 |  erot = 133.334203064316 | edyn = 278.816086305553 | ebond = 46.3662618023995 | eexcv = 0 | estk = -820.823293092489 | ehbond = -315.704168114159 | exstk = -146.253445237601 | ecoaxstk = 0 | edh = 29.8865376224278 | epot = -1206.52810701942 | etot = -927.712020713868
+402000  ekin = 147.803113870819 |  erot = 122.201297203425 | edyn = 270.004411074244 | ebond = 42.8140087185689 | eexcv = 0 | estk = -816.653330006233 | ehbond = -332.988744808503 | exstk = -152.494683632534 | ecoaxstk = 0 | edh = 29.234160087781 | epot = -1230.08858964092 | etot = -960.084178566677
+402100  ekin = 125.717764812867 |  erot = 121.56314691856 | edyn = 247.280911731427 | ebond = 41.3391813079854 | eexcv = 0.175755301975764 | estk = -804.979363595348 | ehbond = -307.557439410823 | exstk = -144.265533883066 | ecoaxstk = 0 | edh = 29.4538567192053 | epot = -1185.83354356007 | etot = -938.552631828642
+402200  ekin = 143.502306057265 |  erot = 130.822857504199 | edyn = 274.325163561464 | ebond = 37.6147264143329 | eexcv = 0 | estk = -817.24944898845 | ehbond = -332.167853525128 | exstk = -145.709929225324 | ecoaxstk = 0 | edh = 29.2907405226971 | epot = -1228.22176480187 | etot = -953.896601240408
+402300  ekin = 137.127248868778 |  erot = 136.179906749044 | edyn = 273.307155617822 | ebond = 39.2026861251343 | eexcv = 0 | estk = -802.299369494827 | ehbond = -329.881852237299 | exstk = -148.020442906658 | ecoaxstk = 0 | edh = 29.7862757012177 | epot = -1211.21270281243 | etot = -937.905547194611
+402400  ekin = 143.896001942013 |  erot = 146.70113284215 | edyn = 290.597134784163 | ebond = 42.1529348490683 | eexcv = 0 | estk = -807.272754115168 | ehbond = -315.720380365644 | exstk = -149.86545991669 | ecoaxstk = 0 | edh = 29.4330589571101 | epot = -1201.27260059132 | etot = -910.67546580716
+402500  ekin = 149.209257859037 |  erot = 138.96719482618 | edyn = 288.176452685218 | ebond = 41.9987537229548 | eexcv = 0 | estk = -820.051550580158 | ehbond = -326.589299627585 | exstk = -139.234529382439 | ecoaxstk = 0 | edh = 29.2137122731822 | epot = -1214.66291359405 | etot = -926.486460908828
+402600  ekin = 162.323843152881 |  erot = 138.95809229038 | edyn = 301.281935443262 | ebond = 41.0827372154698 | eexcv = 0 | estk = -819.033820095117 | ehbond = -328.685322464077 | exstk = -144.164123892059 | ecoaxstk = 0 | edh = 29.0895621609073 | epot = -1221.71096707488 | etot = -920.429031631615
+402700  ekin = 153.804194298639 |  erot = 127.75008134451 | edyn = 281.554275643149 | ebond = 45.7116222954733 | eexcv = 0 | estk = -813.388909422374 | ehbond = -336.477647978085 | exstk = -145.162081340902 | ecoaxstk = 0 | edh = 29.0608893552328 | epot = -1220.25612709065 | etot = -938.701851447506
+402800  ekin = 150.206310991314 |  erot = 124.285933373635 | edyn = 274.492244364949 | ebond = 46.6930696184147 | eexcv = 0 | estk = -824.070263385427 | ehbond = -331.869458891322 | exstk = -146.359451031904 | ecoaxstk = 0 | edh = 28.8481428891363 | epot = -1226.7579608011 | etot = -952.265716436152
+402900  ekin = 139.24674011727 |  erot = 151.289037134875 | edyn = 290.535777252145 | ebond = 39.6119678995594 | eexcv = 0 | estk = -811.336500557442 | ehbond = -325.992440860316 | exstk = -134.617047997515 | ecoaxstk = 0 | edh = 28.7740704496075 | epot = -1203.55995106611 | etot = -913.024173813961
+403000  ekin = 137.044228524609 |  erot = 135.70985375458 | edyn = 272.754082279189 | ebond = 47.2376403322507 | eexcv = 0 | estk = -797.198429300178 | ehbond = -331.385323670108 | exstk = -142.107274816604 | ecoaxstk = 0 | edh = 28.8672395040916 | epot = -1194.58614795055 | etot = -921.832065671359
+403100  ekin = 150.541062857727 |  erot = 123.441486652636 | edyn = 273.982549510363 | ebond = 36.6557267431371 | eexcv = 0 | estk = -814.543695505691 | ehbond = -332.115049902818 | exstk = -148.659025064348 | ecoaxstk = 0 | edh = 28.7500315629305 | epot = -1229.91201216679 | etot = -955.929462656426
+403200  ekin = 145.938287643713 |  erot = 142.03031391583 | edyn = 287.968601559543 | ebond = 35.9968137613873 | eexcv = 0 | estk = -815.575213688812 | ehbond = -332.645835390892 | exstk = -143.445391297771 | ecoaxstk = 0 | edh = 28.8599070455702 | epot = -1226.80971957052 | etot = -938.841118010974
+403300  ekin = 147.354596359549 |  erot = 115.804067735618 | edyn = 263.158664095167 | ebond = 41.8242778490277 | eexcv = 0 | estk = -806.044075847634 | ehbond = -331.775399302137 | exstk = -152.074106326874 | ecoaxstk = 0 | edh = 29.2902566196373 | epot = -1218.77904700798 | etot = -955.620382912813
+403400  ekin = 130.593966468586 |  erot = 132.481351486368 | edyn = 263.075317954954 | ebond = 43.7985709988732 | eexcv = 0 | estk = -818.330010583316 | ehbond = -338.006782669624 | exstk = -139.472356741231 | ecoaxstk = 0 | edh = 29.736904907433 | epot = -1222.27367408786 | etot = -959.198356132909
+403500  ekin = 140.072291618169 |  erot = 139.241202054889 | edyn = 279.313493673058 | ebond = 41.9970822648981 | eexcv = 0 | estk = -825.710300145124 | ehbond = -329.218135006075 | exstk = -149.050126704379 | ecoaxstk = 0 | edh = 29.6362266889118 | epot = -1232.34525290177 | etot = -953.031759228712
+403600  ekin = 125.789308791791 |  erot = 139.141640150728 | edyn = 264.930948942518 | ebond = 41.4032261081408 | eexcv = 0 | estk = -830.21667555198 | ehbond = -331.496347737351 | exstk = -143.553584912774 | ecoaxstk = 0 | edh = 30.1022828193675 | epot = -1233.7610992746 | etot = -968.830150332078
+403700  ekin = 125.520752474954 |  erot = 137.605878658208 | edyn = 263.126631133161 | ebond = 38.3865307673137 | eexcv = 0 | estk = -835.572847940778 | ehbond = -311.975225086825 | exstk = -132.927629433999 | ecoaxstk = 0 | edh = 30.275958087114 | epot = -1211.81321360718 | etot = -948.686582474014
+403800  ekin = 152.731401698598 |  erot = 129.76251893948 | edyn = 282.493920638077 | ebond = 37.612062713878 | eexcv = 0 | estk = -835.101743890002 | ehbond = -297.108470954732 | exstk = -142.500303518848 | ecoaxstk = 0 | edh = 30.2378951149954 | epot = -1206.86056053471 | etot = -924.366639896631
+403900  ekin = 111.255273170474 |  erot = 140.434788827084 | edyn = 251.690061997557 | ebond = 43.2199962571275 | eexcv = 0 | estk = -822.708267295129 | ehbond = -325.165371705647 | exstk = -125.541902894914 | ecoaxstk = 0 | edh = 30.1297641921018 | epot = -1200.06578144646 | etot = -948.375719448903
+404000  ekin = 133.674953761016 |  erot = 135.086587332452 | edyn = 268.761541093468 | ebond = 40.3639392168914 | eexcv = 0 | estk = -833.729584512416 | ehbond = -328.292374446022 | exstk = -142.142528069289 | ecoaxstk = 0 | edh = 29.5838645524855 | epot = -1234.21668325835 | etot = -965.455142164881
+404100  ekin = 137.334759007494 |  erot = 125.41624917287 | edyn = 262.751008180363 | ebond = 46.9254920026577 | eexcv = 0 | estk = -833.138251303954 | ehbond = -324.326639605461 | exstk = -144.27159631167 | ecoaxstk = 0 | edh = 30.2319940938572 | epot = -1224.57900112457 | etot = -961.827992944207
+404200  ekin = 138.07884522662 |  erot = 142.248887612935 | edyn = 280.327732839554 | ebond = 43.3551402493489 | eexcv = 0 | estk = -813.594211057338 | ehbond = -317.072131848322 | exstk = -142.051118284297 | ecoaxstk = 0 | edh = 29.365159512391 | epot = -1199.99716142822 | etot = -919.669428588663
+404300  ekin = 144.535397125508 |  erot = 135.682996101831 | edyn = 280.218393227338 | ebond = 33.5461499257659 | eexcv = 0 | estk = -826.782232285024 | ehbond = -341.038777015523 | exstk = -141.408165336987 | ecoaxstk = 0 | edh = 29.2247734776393 | epot = -1246.45825123413 | etot = -966.239858006791
+404400  ekin = 142.842868933266 |  erot = 128.36911090157 | edyn = 271.211979834836 | ebond = 40.4414681610075 | eexcv = 0 | estk = -841.086113712349 | ehbond = -340.366657354581 | exstk = -139.488928495873 | ecoaxstk = 0 | edh = 29.7323187366429 | epot = -1250.76791266515 | etot = -979.555932830318
+404500  ekin = 119.002322121595 |  erot = 134.472123776122 | edyn = 253.474445897717 | ebond = 33.652938830323 | eexcv = 0 | estk = -823.906031497499 | ehbond = -339.246490024354 | exstk = -137.845861917347 | ecoaxstk = 0 | edh = 29.6064943838267 | epot = -1237.73895022505 | etot = -984.264504327333
+404600  ekin = 133.854745102544 |  erot = 131.528228292349 | edyn = 265.382973394893 | ebond = 39.3340062378213 | eexcv = 0 | estk = -823.184819658243 | ehbond = -331.491315475196 | exstk = -150.380407596719 | ecoaxstk = 0 | edh = 29.3244639877852 | epot = -1236.39807250455 | etot = -971.015099109659
+404700  ekin = 134.169095692026 |  erot = 138.337083899899 | edyn = 272.506179591925 | ebond = 51.5311926324652 | eexcv = 0 | estk = -820.951575630181 | ehbond = -336.46836828882 | exstk = -148.994185876539 | ecoaxstk = 0 | edh = 29.1920230615347 | epot = -1225.69091410154 | etot = -953.184734509615
+404800  ekin = 141.857245185258 |  erot = 119.299399744117 | edyn = 261.156644929375 | ebond = 41.0878936361535 | eexcv = 0 | estk = -825.866467391636 | ehbond = -314.019738576612 | exstk = -146.501146107605 | ecoaxstk = 0 | edh = 29.5673187948455 | epot = -1215.73213964485 | etot = -954.575494715479
+404900  ekin = 122.99749743816 |  erot = 125.616433326683 | edyn = 248.613930764843 | ebond = 39.5389706819798 | eexcv = 0 | estk = -814.556744697685 | ehbond = -320.872613028328 | exstk = -140.556664125496 | ecoaxstk = 0 | edh = 29.4552129420805 | epot = -1206.99183822745 | etot = -958.377907462605
+405000  ekin = 151.259268588109 |  erot = 140.976554085777 | edyn = 292.235822673886 | ebond = 28.1026687688055 | eexcv = 0 | estk = -828.148910968013 | ehbond = -340.34596860295 | exstk = -144.068129415963 | ecoaxstk = 0 | edh = 28.8624991896748 | epot = -1255.59784102845 | etot = -963.36201835456
+405100  ekin = 113.625952787791 |  erot = 134.288946575976 | edyn = 247.914899363767 | ebond = 46.067888873176 | eexcv = 0 | estk = -834.108355494013 | ehbond = -334.709052164418 | exstk = -142.153506664833 | ecoaxstk = 0 | edh = 29.2502040426405 | epot = -1235.65282140745 | etot = -987.737922043682
+405200  ekin = 148.233577970204 |  erot = 124.181597617118 | edyn = 272.415175587322 | ebond = 42.7556716998498 | eexcv = 0 | estk = -833.612615108089 | ehbond = -335.282878736457 | exstk = -138.49749273884 | ecoaxstk = 0 | edh = 29.2089017110856 | epot = -1235.42841317245 | etot = -963.013237585128
+405300  ekin = 137.793033972804 |  erot = 129.926804333688 | edyn = 267.719838306492 | ebond = 38.9811003704811 | eexcv = 0 | estk = -824.098559073054 | ehbond = -325.109585637557 | exstk = -146.620498998956 | ecoaxstk = 0 | edh = 28.8426166483237 | epot = -1228.00492669076 | etot = -960.28508838427
+405400  ekin = 145.972598929769 |  erot = 129.47858773682 | edyn = 275.451186666589 | ebond = 49.5410544062857 | eexcv = 0 | estk = -823.142752393689 | ehbond = -343.716494823706 | exstk = -145.620722658694 | ecoaxstk = 0 | edh = 29.0186129206012 | epot = -1233.9203025492 | etot = -958.469115882614
+405500  ekin = 138.122279286742 |  erot = 129.325093419944 | edyn = 267.447372706685 | ebond = 38.2402170608908 | eexcv = 0 | estk = -814.451230780038 | ehbond = -334.015459152442 | exstk = -136.871439896367 | ecoaxstk = 0 | edh = 28.7769118079082 | epot = -1218.32100096005 | etot = -950.873628253364
+405600  ekin = 149.250185067894 |  erot = 124.778718118235 | edyn = 274.02890318613 | ebond = 43.9116583993537 | eexcv = 0 | estk = -829.030601476711 | ehbond = -334.165779288519 | exstk = -147.751183402065 | ecoaxstk = 0 | edh = 29.0428446633607 | epot = -1237.99306110458 | etot = -963.964157918451
+405700  ekin = 132.272363208097 |  erot = 133.978021679569 | edyn = 266.250384887666 | ebond = 52.1147221047644 | eexcv = 0 | estk = -817.801742651052 | ehbond = -342.687068004784 | exstk = -145.527443145418 | ecoaxstk = 0 | edh = 28.8196267470413 | epot = -1225.08190494945 | etot = -958.831520061783
+405800  ekin = 119.579678381327 |  erot = 138.377905112113 | edyn = 257.95758349344 | ebond = 44.2296545062807 | eexcv = 0 | estk = -837.061567283535 | ehbond = -330.664704056983 | exstk = -139.225227406101 | ecoaxstk = 0 | edh = 29.0791104327649 | epot = -1233.64273380757 | etot = -975.685150314133
+405900  ekin = 115.542430301033 |  erot = 128.256777026481 | edyn = 243.799207327514 | ebond = 34.7482998235397 | eexcv = 0 | estk = -827.285054194239 | ehbond = -323.99423729307 | exstk = -154.238982897592 | ecoaxstk = 0 | edh = 28.6302019732346 | epot = -1242.13977258813 | etot = -998.340565260612
+406000  ekin = 141.828708527947 |  erot = 119.626013713872 | edyn = 261.454722241819 | ebond = 37.8975533896825 | eexcv = 0 | estk = -827.147942860109 | ehbond = -331.946899926035 | exstk = -145.620024197734 | ecoaxstk = 0 | edh = 28.8869165025167 | epot = -1237.93039709168 | etot = -976.47567484986
+406100  ekin = 125.659867090953 |  erot = 134.590025704417 | edyn = 260.24989279537 | ebond = 50.0184036019197 | eexcv = 0 | estk = -819.432891087731 | ehbond = -342.848957300712 | exstk = -149.325083814457 | ecoaxstk = 0 | edh = 28.282344101815 | epot = -1233.30618449917 | etot = -973.056291703795
+406200  ekin = 133.534319152411 |  erot = 145.780300620807 | edyn = 279.314619773217 | ebond = 49.029510934361 | eexcv = 0 | estk = -819.371044278544 | ehbond = -346.21373902071 | exstk = -143.16858513755 | ecoaxstk = 0 | edh = 28.3143338009185 | epot = -1231.40952370152 | etot = -952.094903928307
+406300  ekin = 122.355057590147 |  erot = 116.316796312104 | edyn = 238.671853902251 | ebond = 42.1807044058805 | eexcv = 0 | estk = -816.394832161089 | ehbond = -332.369397962244 | exstk = -145.560451849982 | ecoaxstk = 0 | edh = 28.5069686529048 | epot = -1223.63700891453 | etot = -984.965155012278
+406400  ekin = 124.333710406639 |  erot = 133.263948684319 | edyn = 257.597659090958 | ebond = 38.158122225814 | eexcv = 0 | estk = -816.822481597045 | ehbond = -344.546223852091 | exstk = -150.915044460274 | ecoaxstk = 0 | edh = 28.4939222301404 | epot = -1245.63170545346 | etot = -988.034046362498
+406500  ekin = 119.181932852756 |  erot = 133.053618634433 | edyn = 252.235551487189 | ebond = 38.6896188513779 | eexcv = 0 | estk = -818.591267461672 | ehbond = -326.844118341832 | exstk = -145.152744321757 | ecoaxstk = 0 | edh = 28.7646698881525 | epot = -1223.13384138573 | etot = -970.898289898541
+406600  ekin = 120.584862310031 |  erot = 125.515196640485 | edyn = 246.100058950515 | ebond = 39.4408713334659 | eexcv = 0 | estk = -832.141379479999 | ehbond = -325.049316729718 | exstk = -148.197921316934 | ecoaxstk = 0 | edh = 28.8886026182465 | epot = -1237.05914357494 | etot = -990.959084624423
+406700  ekin = 120.324325705033 |  erot = 129.672354279478 | edyn = 249.996679984511 | ebond = 41.1960532152274 | eexcv = 0 | estk = -831.915008796991 | ehbond = -329.520391729831 | exstk = -146.370142170174 | ecoaxstk = 0 | edh = 28.8798599222297 | epot = -1237.72962955954 | etot = -987.732949575029
+406800  ekin = 132.526151148353 |  erot = 122.594952715615 | edyn = 255.121103863968 | ebond = 36.1640811946989 | eexcv = 0 | estk = -813.003629914355 | ehbond = -329.899913731448 | exstk = -143.890725183401 | ecoaxstk = 0 | edh = 28.446451038227 | epot = -1222.18373659628 | etot = -967.062632732312
+406900  ekin = 121.879091649281 |  erot = 133.885748565492 | edyn = 255.764840214773 | ebond = 36.4588818066173 | eexcv = 0 | estk = -812.967547887105 | ehbond = -345.663127044533 | exstk = -144.506810599313 | ecoaxstk = 0 | edh = 28.464940434263 | epot = -1238.21366329007 | etot = -982.448823075298
+407000  ekin = 131.651341326213 |  erot = 120.5838225709 | edyn = 252.235163897114 | ebond = 46.7260080724485 | eexcv = 0 | estk = -832.17051493257 | ehbond = -320.496209608326 | exstk = -152.294187477108 | ecoaxstk = 0 | edh = 28.8362225119589 | epot = -1229.3986814336 | etot = -977.163517536483
+407100  ekin = 128.572702891662 |  erot = 132.896161464087 | edyn = 261.468864355748 | ebond = 42.506078178325 | eexcv = 0 | estk = -818.184843343384 | ehbond = -337.423162264413 | exstk = -136.505380673132 | ecoaxstk = 0 | edh = 29.3230624353375 | epot = -1220.28424566727 | etot = -958.815381311518
+407200  ekin = 140.935283005389 |  erot = 136.239964547135 | edyn = 277.175247552524 | ebond = 42.941099587051 | eexcv = 0 | estk = -818.507452543981 | ehbond = -338.399053009158 | exstk = -147.66070516563 | ecoaxstk = 0 | edh = 28.9472821760359 | epot = -1232.67882895568 | etot = -955.503581403159
+407300  ekin = 128.883941380317 |  erot = 121.376667689417 | edyn = 250.260609069734 | ebond = 38.0338680682553 | eexcv = 0 | estk = -808.374679651568 | ehbond = -341.796188497237 | exstk = -143.482146080188 | ecoaxstk = 0 | edh = 29.0744867178317 | epot = -1226.54465944291 | etot = -976.284050373172
+407400  ekin = 153.363025052066 |  erot = 125.133127408212 | edyn = 278.496152460278 | ebond = 45.4553921327629 | eexcv = 0 | estk = -819.175484400802 | ehbond = -342.089679582697 | exstk = -136.012718075174 | ecoaxstk = 0 | edh = 28.8697888501458 | epot = -1222.95270107576 | etot = -944.456548615486
+407500  ekin = 132.044367621352 |  erot = 145.434930753343 | edyn = 277.479298374694 | ebond = 53.0385584910623 | eexcv = 0 | estk = -812.441541367492 | ehbond = -360.702786117133 | exstk = -145.317890896679 | ecoaxstk = 0 | edh = 28.5743298197734 | epot = -1236.84933007047 | etot = -959.370031695775
+407600  ekin = 127.839065238736 |  erot = 141.664850609263 | edyn = 269.503915847999 | ebond = 41.892429322334 | eexcv = 0 | estk = -833.921282458482 | ehbond = -335.85242600929 | exstk = -136.273970724262 | ecoaxstk = 0 | edh = 29.3398859033243 | epot = -1234.81536396638 | etot = -965.311448118377
+407700  ekin = 144.033624399974 |  erot = 132.257312350528 | edyn = 276.290936750502 | ebond = 44.7407044178863 | eexcv = 0 | estk = -815.443431652603 | ehbond = -335.712846502162 | exstk = -148.934918990142 | ecoaxstk = 0 | edh = 29.0875254622816 | epot = -1226.26296726474 | etot = -949.972030514237
+407800  ekin = 129.75770259675 |  erot = 125.892387403227 | edyn = 255.650089999977 | ebond = 39.658276218214 | eexcv = 0 | estk = -828.400221381067 | ehbond = -322.238508704339 | exstk = -144.918957080935 | ecoaxstk = 0 | edh = 29.4124494263629 | epot = -1226.48696152176 | etot = -970.836871521787
+407900  ekin = 133.557204816129 |  erot = 133.777460328404 | edyn = 267.334665144533 | ebond = 40.1939420456333 | eexcv = 0 | estk = -826.221757590932 | ehbond = -336.840740316615 | exstk = -139.643956910239 | ecoaxstk = 0 | edh = 28.938149321335 | epot = -1233.57436345082 | etot = -966.239698306285
+408000  ekin = 135.753654049268 |  erot = 150.39991869433 | edyn = 286.153572743598 | ebond = 48.9215154783394 | eexcv = 0 | estk = -848.432870778789 | ehbond = -332.244464776797 | exstk = -139.456574735011 | ecoaxstk = 0 | edh = 28.6718273290026 | epot = -1242.54056748325 | etot = -956.386994739657
+408100  ekin = 143.945927469768 |  erot = 130.857071996515 | edyn = 274.802999466283 | ebond = 34.6366648021224 | eexcv = 0 | estk = -827.955926057379 | ehbond = -341.802775678376 | exstk = -146.628851791082 | ecoaxstk = 0 | edh = 28.0552120924615 | epot = -1253.69567663225 | etot = -978.892677165969
+408200  ekin = 134.401739698815 |  erot = 143.527820156799 | edyn = 277.929559855614 | ebond = 42.5714590511685 | eexcv = 0 | estk = -819.428152726567 | ehbond = -351.044803661827 | exstk = -145.165253967553 | ecoaxstk = 0 | edh = 28.6912816414941 | epot = -1244.37546966328 | etot = -966.44590980767
+408300  ekin = 130.537744466968 |  erot = 136.090035443558 | edyn = 266.627779910526 | ebond = 37.7429460245452 | eexcv = 0 | estk = -814.177294382297 | ehbond = -322.672200882342 | exstk = -143.717389586934 | ecoaxstk = 0 | edh = 28.6750469551388 | epot = -1214.14889187189 | etot = -947.521111961363
+408400  ekin = 132.642292442988 |  erot = 147.665195665489 | edyn = 280.307488108477 | ebond = 38.5435124833213 | eexcv = 0 | estk = -809.102334000547 | ehbond = -340.775297581979 | exstk = -153.494492914196 | ecoaxstk = 0 | edh = 28.3352883841597 | epot = -1236.49332362924 | etot = -956.185835520764
+408500  ekin = 128.05234245093 |  erot = 124.254583227487 | edyn = 252.306925678417 | ebond = 35.5146493525499 | eexcv = 0 | estk = -828.558818090597 | ehbond = -338.33314864594 | exstk = -146.44787446331 | ecoaxstk = 0 | edh = 28.0659053246487 | epot = -1249.75928652265 | etot = -997.45236084423
+408600  ekin = 140.688978556406 |  erot = 151.892568923761 | edyn = 292.581547480167 | ebond = 45.913140614528 | eexcv = 0 | estk = -843.738745632532 | ehbond = -337.220259655561 | exstk = -139.711261638577 | ecoaxstk = 0 | edh = 28.667690446896 | epot = -1246.08943586525 | etot = -953.507888385078
+408700  ekin = 126.378180890438 |  erot = 132.756001677866 | edyn = 259.134182568303 | ebond = 43.3241242952611 | eexcv = 0 | estk = -822.837709840601 | ehbond = -335.228484708137 | exstk = -146.733371903273 | ecoaxstk = 0 | edh = 28.7776074085611 | epot = -1232.69783474819 | etot = -973.563652179885
+408800  ekin = 128.661990920646 |  erot = 134.324805226225 | edyn = 262.986796146871 | ebond = 43.104854037961 | eexcv = 0 | estk = -823.683885910525 | ehbond = -324.723692436233 | exstk = -153.438985848916 | ecoaxstk = 0 | edh = 28.3916948983678 | epot = -1230.35001525935 | etot = -967.363219112475
+408900  ekin = 122.015072217656 |  erot = 132.238501725154 | edyn = 254.25357394281 | ebond = 38.6630297102281 | eexcv = 0 | estk = -812.741067317024 | ehbond = -345.208514038664 | exstk = -141.352139661762 | ecoaxstk = 0 | edh = 28.6575826510502 | epot = -1231.98110865617 | etot = -977.727534713362
+409000  ekin = 123.49357899171 |  erot = 126.696866705826 | edyn = 250.190445697536 | ebond = 39.5915482100608 | eexcv = 0 | estk = -820.70932855787 | ehbond = -322.228172841399 | exstk = -139.598649983412 | ecoaxstk = 0 | edh = 28.6053031229763 | epot = -1214.33930004964 | etot = -964.148854352109
+409100  ekin = 134.867804498376 |  erot = 135.268501191098 | edyn = 270.136305689474 | ebond = 37.9509262027524 | eexcv = 0 | estk = -833.323583475371 | ehbond = -347.242594060073 | exstk = -141.936761851413 | ecoaxstk = 0 | edh = 28.6193928317116 | epot = -1255.93262035239 | etot = -985.796314662918
+409200  ekin = 115.223829729797 |  erot = 141.168249441259 | edyn = 256.392079171056 | ebond = 35.8421333272779 | eexcv = 0 | estk = -825.674474166182 | ehbond = -339.152924418764 | exstk = -144.08952193964 | ecoaxstk = 0 | edh = 28.5784727337162 | epot = -1244.49631446359 | etot = -988.104235292536
+409300  ekin = 143.234693271534 |  erot = 125.189387756092 | edyn = 268.424081027626 | ebond = 40.3058838314267 | eexcv = 0 | estk = -808.484102209344 | ehbond = -348.280904331354 | exstk = -146.485941579723 | ecoaxstk = 0 | edh = 28.2677273340784 | epot = -1234.67733695492 | etot = -966.253255927289
+409400  ekin = 139.06291700876 |  erot = 146.019234604664 | edyn = 285.082151613424 | ebond = 43.4937850099661 | eexcv = 0 | estk = -793.356142816079 | ehbond = -341.271141705727 | exstk = -149.105160913697 | ecoaxstk = 0 | edh = 28.4086390085261 | epot = -1211.83002141701 | etot = -926.747869803586
+409500  ekin = 140.455473388458 |  erot = 142.980321812344 | edyn = 283.435795200802 | ebond = 43.9401173947054 | eexcv = 0 | estk = -811.25070609852 | ehbond = -328.461504370053 | exstk = -145.325852446037 | ecoaxstk = 0 | edh = 29.2296314811794 | epot = -1211.86831403873 | etot = -928.432518837923
+409600  ekin = 143.912457944732 |  erot = 128.872571326721 | edyn = 272.785029271452 | ebond = 42.4092914256338 | eexcv = 0 | estk = -823.308148588531 | ehbond = -334.594074722189 | exstk = -144.425339607984 | ecoaxstk = 0 | edh = 28.7899897774996 | epot = -1231.12828171557 | etot = -958.343252444118
+409700  ekin = 139.57659169418 |  erot = 137.308497280043 | edyn = 276.885088974223 | ebond = 39.6418393980098 | eexcv = 0 | estk = -824.1361138645 | ehbond = -334.214155661851 | exstk = -140.134094399365 | ecoaxstk = 0 | edh = 28.9305704533695 | epot = -1229.91195407434 | etot = -953.026865100114
+409800  ekin = 136.643342941958 |  erot = 129.377672099748 | edyn = 266.021015041706 | ebond = 40.3779757726344 | eexcv = 0 | estk = -805.266826227389 | ehbond = -334.193558375605 | exstk = -143.651668053393 | ecoaxstk = 0 | edh = 28.8007667680345 | epot = -1213.93331011572 | etot = -947.912295074012
+409900  ekin = 149.071523475468 |  erot = 125.209244141722 | edyn = 274.28076761719 | ebond = 42.1913622725899 | eexcv = 0 | estk = -812.289219240652 | ehbond = -320.081793985046 | exstk = -153.599366079445 | ecoaxstk = 0 | edh = 28.8915497998147 | epot = -1214.88746723274 | etot = -940.606699615548
+410000  ekin = 143.618104931389 |  erot = 137.823516176046 | edyn = 281.441621107435 | ebond = 47.1928935076276 | eexcv = 0 | estk = -818.55921388837 | ehbond = -336.761123653621 | exstk = -154.439493831354 | ecoaxstk = 0 | edh = 28.8515283242425 | epot = -1233.71540954148 | etot = -952.27378843404
+410100  ekin = 127.968997096939 |  erot = 133.025862954421 | edyn = 260.99486005136 | ebond = 39.2779149941389 | eexcv = 0 | estk = -808.36724967683 | ehbond = -328.605185324247 | exstk = -147.089222719179 | ecoaxstk = 0 | edh = 28.9342934022367 | epot = -1215.84944932388 | etot = -954.854589272521
+410200  ekin = 114.663995581518 |  erot = 147.02292312501 | edyn = 261.686918706529 | ebond = 34.0394390110207 | eexcv = 0 | estk = -823.027422274324 | ehbond = -336.933537826122 | exstk = -148.038678755078 | ecoaxstk = 0 | edh = 29.1680128292295 | epot = -1244.79218701527 | etot = -983.105268308745
+410300  ekin = 124.779343931496 |  erot = 129.409397824882 | edyn = 254.188741756378 | ebond = 40.3255139742523 | eexcv = 0 | estk = -813.394316869332 | ehbond = -349.496696405228 | exstk = -150.958219850572 | ecoaxstk = 0 | edh = 28.9504209943011 | epot = -1244.57329815658 | etot = -990.384556400201
+410400  ekin = 122.100035563308 |  erot = 142.692845786547 | edyn = 264.792881349854 | ebond = 36.4859677757542 | eexcv = 0 | estk = -816.911258677761 | ehbond = -339.333529000774 | exstk = -148.347177719419 | ecoaxstk = 0 | edh = 28.9293665667423 | epot = -1239.17663105546 | etot = -974.383749705603
+410500  ekin = 149.599483528725 |  erot = 132.389277648495 | edyn = 281.98876117722 | ebond = 40.9388289568249 | eexcv = 0 | estk = -822.520981203295 | ehbond = -358.337229937252 | exstk = -146.24573265776 | ecoaxstk = 0 | edh = 28.9570623061047 | epot = -1257.20805253538 | etot = -975.219291358157
+410600  ekin = 123.929071110344 |  erot = 127.023236559694 | edyn = 250.952307670038 | ebond = 46.8435300987713 | eexcv = 0 | estk = -821.522905592941 | ehbond = -330.970997489132 | exstk = -151.318364102668 | ecoaxstk = 0 | edh = 29.2884550021299 | epot = -1227.68028208384 | etot = -976.727974413802
+410700  ekin = 136.729674283339 |  erot = 149.049218761065 | edyn = 285.778893044404 | ebond = 38.086206110886 | eexcv = 0 | estk = -804.452132693716 | ehbond = -345.696004588119 | exstk = -143.581254812837 | ecoaxstk = 0 | edh = 29.0159964431052 | epot = -1226.62718954068 | etot = -940.848296496277
+410800  ekin = 134.297456557063 |  erot = 131.484151806201 | edyn = 265.781608363264 | ebond = 40.1691977112255 | eexcv = 0 | estk = -812.482025431888 | ehbond = -353.38213633946 | exstk = -148.47657230179 | ecoaxstk = 0 | edh = 29.0582604639425 | epot = -1245.11327589797 | etot = -979.331667534706
+410900  ekin = 143.478196959185 |  erot = 142.9484260232 | edyn = 286.426622982385 | ebond = 45.8073435377849 | eexcv = 0 | estk = -832.413594264048 | ehbond = -333.765753159385 | exstk = -156.221762719437 | ecoaxstk = 0 | edh = 29.5197483235885 | epot = -1247.0740182815 | etot = -960.647395299111
+411000  ekin = 148.418515576873 |  erot = 124.328635954226 | edyn = 272.747151531099 | ebond = 36.2489805130939 | eexcv = 0 | estk = -808.113213325592 | ehbond = -348.570715737503 | exstk = -146.823619876576 | ecoaxstk = 0 | edh = 29.6527667099097 | epot = -1237.60580171667 | etot = -964.858650185569
+411100  ekin = 124.940857666523 |  erot = 145.169757930442 | edyn = 270.110615596965 | ebond = 45.5875422024773 | eexcv = 0 | estk = -816.637152197517 | ehbond = -350.703695313444 | exstk = -148.431362200755 | ecoaxstk = 0 | edh = 29.4078883877178 | epot = -1240.77677912152 | etot = -970.666163524555
+411200  ekin = 141.179950434646 |  erot = 150.247612719289 | edyn = 291.427563153935 | ebond = 40.7478542359014 | eexcv = 0 | estk = -828.429725520721 | ehbond = -340.657625350827 | exstk = -149.022195945029 | ecoaxstk = 0 | edh = 29.4292209041964 | epot = -1247.93247167648 | etot = -956.504908522544
+411300  ekin = 130.2014465003 |  erot = 113.223443084548 | edyn = 243.424889584848 | ebond = 41.5733635197274 | eexcv = 0 | estk = -819.415768766512 | ehbond = -333.276877692656 | exstk = -142.851562724467 | ecoaxstk = 0 | edh = 29.5518004094875 | epot = -1224.41904525442 | etot = -980.994155669571
+411400  ekin = 129.180095405843 |  erot = 125.518844179089 | edyn = 254.698939584932 | ebond = 45.6523463359989 | eexcv = 0 | estk = -821.098691136471 | ehbond = -343.226701541611 | exstk = -150.625201492523 | ecoaxstk = 0 | edh = 28.9177279616109 | epot = -1240.38051987299 | etot = -985.681580288062
+411500  ekin = 140.345127027504 |  erot = 132.648637742755 | edyn = 272.993764770259 | ebond = 45.3320486070372 | eexcv = 0 | estk = -822.860948881344 | ehbond = -335.494318857401 | exstk = -155.989619449788 | ecoaxstk = 0 | edh = 28.3174092432313 | epot = -1240.69542933826 | etot = -967.701664568005
+411600  ekin = 143.153330297321 |  erot = 130.240357022524 | edyn = 273.393687319845 | ebond = 41.0885186520305 | eexcv = 0 | estk = -822.786613065184 | ehbond = -325.49849962915 | exstk = -148.343066762092 | ecoaxstk = 0 | edh = 28.4736374177473 | epot = -1227.06602338665 | etot = -953.672336066804
+411700  ekin = 136.269269774743 |  erot = 129.327120804008 | edyn = 265.596390578751 | ebond = 37.3329143895155 | eexcv = 0 | estk = -787.234849598771 | ehbond = -335.904152434515 | exstk = -158.514326874625 | ecoaxstk = 0 | edh = 28.1091367254401 | epot = -1216.21127779296 | etot = -950.614887214204
+411800  ekin = 136.50512637743 |  erot = 132.100333749969 | edyn = 268.6054601274 | ebond = 37.5348135890938 | eexcv = 0 | estk = -817.778666321002 | ehbond = -335.792764309376 | exstk = -150.24373455407 | ecoaxstk = 0 | edh = 28.6679097335455 | epot = -1237.61244186181 | etot = -969.006981734409
+411900  ekin = 115.824564744033 |  erot = 119.018695584814 | edyn = 234.843260328847 | ebond = 35.3883402084126 | eexcv = 0 | estk = -807.170866417783 | ehbond = -335.510374421461 | exstk = -152.28086688675 | ecoaxstk = 0 | edh = 28.7241239144535 | epot = -1230.84964360313 | etot = -996.006383274281
+412000  ekin = 126.653022759303 |  erot = 135.654515610624 | edyn = 262.307538369927 | ebond = 36.9613837099005 | eexcv = 0 | estk = -817.659009290061 | ehbond = -333.707957266162 | exstk = -154.303110418661 | ecoaxstk = 0 | edh = 28.9722180752179 | epot = -1239.73647518977 | etot = -977.428936819838
+412100  ekin = 140.233954204147 |  erot = 135.331844647682 | edyn = 275.56579885183 | ebond = 47.0500440954956 | eexcv = 0 | estk = -814.47516576931 | ehbond = -344.783265457948 | exstk = -142.726709865472 | ecoaxstk = 0 | edh = 29.0200050687384 | epot = -1225.9150919285 | etot = -950.349293076666
+412200  ekin = 140.030560031875 |  erot = 135.169944765631 | edyn = 275.200504797506 | ebond = 43.4710659825086 | eexcv = 0 | estk = -832.520014764667 | ehbond = -345.599084478079 | exstk = -141.534648053888 | ecoaxstk = 0 | edh = 29.444529221112 | epot = -1246.73815209301 | etot = -971.537647295507
+412300  ekin = 139.577332613946 |  erot = 124.510485647541 | edyn = 264.087818261487 | ebond = 33.29198923939 | eexcv = 0 | estk = -827.748251558241 | ehbond = -318.275660347474 | exstk = -140.387090271698 | ecoaxstk = 0 | edh = 29.6503999705546 | epot = -1223.46861296747 | etot = -959.380794705982
+412400  ekin = 152.954885035959 |  erot = 131.320523619512 | edyn = 284.275408655471 | ebond = 40.3220725637153 | eexcv = 0 | estk = -830.393818161061 | ehbond = -332.7485463182 | exstk = -143.514860977395 | ecoaxstk = 0 | edh = 29.5867952134216 | epot = -1236.74835767952 | etot = -952.472949024047
+412500  ekin = 132.545013612699 |  erot = 135.009469899873 | edyn = 267.554483512573 | ebond = 40.5151453731152 | eexcv = 0 | estk = -820.713595853603 | ehbond = -339.332157417351 | exstk = -143.901330012649 | ecoaxstk = 0 | edh = 29.4451804135513 | epot = -1233.98675749694 | etot = -966.432273984364
+412600  ekin = 127.719310802859 |  erot = 138.505887607792 | edyn = 266.225198410651 | ebond = 46.8976329088665 | eexcv = 0 | estk = -832.604157010683 | ehbond = -345.911370164719 | exstk = -146.029793533169 | ecoaxstk = 0 | edh = 29.0243480646302 | epot = -1248.62333973507 | etot = -982.398141324423
+412700  ekin = 135.174548992782 |  erot = 127.11148488494 | edyn = 262.286033877721 | ebond = 55.1767515031307 | eexcv = 0 | estk = -831.560588054036 | ehbond = -331.916778681771 | exstk = -129.466103257776 | ecoaxstk = 0 | edh = 29.901029708531 | epot = -1207.86568878192 | etot = -945.5796549042
+412800  ekin = 136.116084674189 |  erot = 161.005444551414 | edyn = 297.121529225603 | ebond = 39.3406218108983 | eexcv = 0 | estk = -832.946314585396 | ehbond = -326.695670260842 | exstk = -141.235798603513 | ecoaxstk = 0 | edh = 29.721261936089 | epot = -1231.81589970276 | etot = -934.694370477161
+412900  ekin = 131.218888723171 |  erot = 137.588413367464 | edyn = 268.807302090635 | ebond = 46.8859524481958 | eexcv = 0 | estk = -843.669784181469 | ehbond = -320.977847324574 | exstk = -141.55570910397 | ecoaxstk = 0 | edh = 29.6903993893166 | epot = -1229.6269887725 | etot = -960.819686681865
+413000  ekin = 142.495878422149 |  erot = 141.778168555756 | edyn = 284.274046977906 | ebond = 35.4771298113229 | eexcv = 0 | estk = -823.727535818794 | ehbond = -340.44880371392 | exstk = -134.738491795392 | ecoaxstk = 0 | edh = 29.4640773650492 | epot = -1233.97362415173 | etot = -949.699577173829
+413100  ekin = 142.031109805469 |  erot = 118.684536618717 | edyn = 260.715646424186 | ebond = 38.7131407043557 | eexcv = 0 | estk = -838.407941251509 | ehbond = -315.121031436256 | exstk = -142.636772815117 | ecoaxstk = 0 | edh = 29.0775042075863 | epot = -1228.37510059094 | etot = -967.659454166755
+413200  ekin = 123.794928135712 |  erot = 142.23550940205 | edyn = 266.030437537763 | ebond = 47.4611762288229 | eexcv = 0 | estk = -807.206223704218 | ehbond = -327.325117738757 | exstk = -146.41301015923 | ecoaxstk = 0 | edh = 29.7965850768356 | epot = -1203.68659029655 | etot = -937.656152758784
+413300  ekin = 130.950119372848 |  erot = 130.751242774689 | edyn = 261.701362147537 | ebond = 47.3320815060213 | eexcv = 0 | estk = -808.619077180195 | ehbond = -338.627821133601 | exstk = -132.368633016067 | ecoaxstk = 0 | edh = 30.110377541269 | epot = -1202.17307228257 | etot = -940.471710135036
+413400  ekin = 156.049492152883 |  erot = 142.96785412128 | edyn = 299.017346274163 | ebond = 45.5304578738087 | eexcv = 0 | estk = -825.54570367805 | ehbond = -344.10596675269 | exstk = -136.083254942499 | ecoaxstk = 0 | edh = 29.9345344637229 | epot = -1230.26993303571 | etot = -931.252586761544
+413500  ekin = 141.09988990997 |  erot = 125.740501478546 | edyn = 266.840391388516 | ebond = 46.1985434608684 | eexcv = 0 | estk = -817.528901025608 | ehbond = -311.614714459955 | exstk = -152.018260608381 | ecoaxstk = 0 | edh = 29.6732645922063 | epot = -1205.29006804087 | etot = -938.449676652353
+413600  ekin = 137.548475622871 |  erot = 132.755396504516 | edyn = 270.303872127387 | ebond = 42.3880566963234 | eexcv = 0 | estk = -811.946536813316 | ehbond = -337.070850708365 | exstk = -139.839085128991 | ecoaxstk = 0 | edh = 30.1624701293713 | epot = -1216.30594582498 | etot = -946.002073697591
+413700  ekin = 134.152842028853 |  erot = 126.87983355739 | edyn = 261.032675586243 | ebond = 42.9752446961345 | eexcv = 0 | estk = -817.476029212431 | ehbond = -333.09629745368 | exstk = -141.144266647583 | ecoaxstk = 0 | edh = 29.9050555488289 | epot = -1218.83629306873 | etot = -957.803617482487
+413800  ekin = 138.879488556163 |  erot = 119.693770381046 | edyn = 258.573258937208 | ebond = 39.0092877867272 | eexcv = 0 | estk = -828.971027784881 | ehbond = -327.919994733472 | exstk = -145.999157946121 | ecoaxstk = 0 | edh = 29.4139445022429 | epot = -1234.4669481755 | etot = -975.893689238295
+413900  ekin = 121.554179537773 |  erot = 131.577122832108 | edyn = 253.131302369882 | ebond = 54.9183830841614 | eexcv = 0 | estk = -817.491590041081 | ehbond = -346.263662492412 | exstk = -136.512599304077 | ecoaxstk = 0 | edh = 29.5774662573343 | epot = -1215.77200249607 | etot = -962.640700126192
+414000  ekin = 129.654699980346 |  erot = 135.292288002208 | edyn = 264.946987982554 | ebond = 42.7823146358742 | eexcv = 0 | estk = -822.257075713082 | ehbond = -327.374140791756 | exstk = -142.013166341051 | ecoaxstk = 0 | edh = 29.4198394699613 | epot = -1219.44222874005 | etot = -954.495240757499
+414100  ekin = 144.716982511344 |  erot = 129.579019217671 | edyn = 274.296001729016 | ebond = 41.8948959638274 | eexcv = 0 | estk = -831.516649579562 | ehbond = -337.463479809696 | exstk = -147.710281355141 | ecoaxstk = 0 | edh = 28.7743943461099 | epot = -1246.02112043446 | etot = -971.725118705446
+414200  ekin = 138.559109472559 |  erot = 127.817649747287 | edyn = 266.376759219846 | ebond = 38.8206342861359 | eexcv = 0 | estk = -833.158261589486 | ehbond = -330.206741646719 | exstk = -137.018732593358 | ecoaxstk = 0 | edh = 29.0978385577559 | epot = -1232.46526298567 | etot = -966.088503765826
+414300  ekin = 137.674524728591 |  erot = 114.04590718685 | edyn = 251.720431915441 | ebond = 42.2693351016677 | eexcv = 0 | estk = -815.942494597463 | ehbond = -320.788808135503 | exstk = -146.853102491454 | ecoaxstk = 0 | edh = 28.9368131884054 | epot = -1212.37825693435 | etot = -960.657825018906
+414400  ekin = 129.539666564109 |  erot = 139.31943838609 | edyn = 268.859104950199 | ebond = 36.7037910945562 | eexcv = 0 | estk = -817.393171405163 | ehbond = -324.379577273403 | exstk = -148.085843885402 | ecoaxstk = 0 | edh = 28.937695201378 | epot = -1224.21710626803 | etot = -955.358001317835
+414500  ekin = 131.152534678484 |  erot = 123.688078686262 | edyn = 254.840613364746 | ebond = 34.9069898694812 | eexcv = 0 | estk = -826.669547831285 | ehbond = -335.820678713452 | exstk = -142.049952429534 | ecoaxstk = 0 | edh = 29.084575820308 | epot = -1240.54861328448 | etot = -985.707999919736
+414600  ekin = 140.59086759828 |  erot = 135.447032452302 | edyn = 276.037900050582 | ebond = 42.437060517853 | eexcv = 0 | estk = -825.3094132698 | ehbond = -334.211032643154 | exstk = -142.841698752431 | ecoaxstk = 0 | edh = 29.4103407605207 | epot = -1230.51474338701 | etot = -954.476843336429
+414700  ekin = 137.432500817709 |  erot = 139.035930471721 | edyn = 276.468431289429 | ebond = 39.4163979918763 | eexcv = 0 | estk = -816.403509812329 | ehbond = -342.206056508485 | exstk = -152.99108678526 | ecoaxstk = 0 | edh = 29.2473581993509 | epot = -1242.93689691485 | etot = -966.468465625417
+414800  ekin = 126.76854771427 |  erot = 136.575840156208 | edyn = 263.344387870477 | ebond = 40.6859448269007 | eexcv = 0 | estk = -805.401973736832 | ehbond = -325.389904838199 | exstk = -149.152317003037 | ecoaxstk = 0 | edh = 28.9616470144277 | epot = -1210.29660373674 | etot = -946.952215866262
+414900  ekin = 140.631226334356 |  erot = 117.460399661493 | edyn = 258.091625995849 | ebond = 37.0410953392022 | eexcv = 0 | estk = -831.751823086682 | ehbond = -313.811481265165 | exstk = -144.637377935186 | ecoaxstk = 0 | edh = 29.0946593232968 | epot = -1224.06492762453 | etot = -965.973301628685
+415000  ekin = 137.01866975487 |  erot = 123.908427018171 | edyn = 260.927096773042 | ebond = 34.4811083542081 | eexcv = 0 | estk = -822.013862531715 | ehbond = -345.49851356308 | exstk = -136.432049009479 | ecoaxstk = 0 | edh = 29.363087556742 | epot = -1240.10022919332 | etot = -979.173132420282
+415100  ekin = 126.203364429983 |  erot = 130.681781732014 | edyn = 256.885146161997 | ebond = 42.734085741566 | eexcv = 0 | estk = -830.021774244253 | ehbond = -326.402043306551 | exstk = -139.213191073045 | ecoaxstk = 0 | edh = 29.3832293968018 | epot = -1223.51969348548 | etot = -966.634547323484
+415200  ekin = 129.712955608626 |  erot = 119.341494211627 | edyn = 249.054449820252 | ebond = 36.4540464850016 | eexcv = 0 | estk = -825.015724031508 | ehbond = -353.516729710783 | exstk = -144.266994872981 | ecoaxstk = 0 | edh = 28.9341953591557 | epot = -1257.41120677112 | etot = -1008.35675695086
+415300  ekin = 122.710152489608 |  erot = 127.828329542808 | edyn = 250.538482032416 | ebond = 38.3110606143248 | eexcv = 0 | estk = -823.201752543131 | ehbond = -328.512982738425 | exstk = -133.220007391535 | ecoaxstk = 0 | edh = 29.7193618769642 | epot = -1216.9043201818 | etot = -966.365838149386
+415400  ekin = 127.206816067161 |  erot = 118.357989355279 | edyn = 245.56480542244 | ebond = 37.0851957738765 | eexcv = 0 | estk = -815.789170531616 | ehbond = -336.54437434015 | exstk = -147.348590868419 | ecoaxstk = 0 | edh = 29.3044578706952 | epot = -1233.29248209561 | etot = -987.727676673173
+415500  ekin = 127.172180164644 |  erot = 114.80604066139 | edyn = 241.978220826034 | ebond = 39.3703209799666 | eexcv = 0 | estk = -828.120501327604 | ehbond = -292.536377497865 | exstk = -153.21481707646 | ecoaxstk = 0 | edh = 29.3211752296871 | epot = -1205.18019969228 | etot = -963.201978866242
+415600  ekin = 134.626466102079 |  erot = 132.818308240593 | edyn = 267.444774342672 | ebond = 35.8057902226829 | eexcv = 0 | estk = -838.550245577447 | ehbond = -327.591137675304 | exstk = -137.444196672181 | ecoaxstk = 0 | edh = 29.638783270583 | epot = -1238.14100643167 | etot = -970.696232088994
+415700  ekin = 138.318577135498 |  erot = 133.241569002564 | edyn = 271.560146138062 | ebond = 40.917504281713 | eexcv = 0 | estk = -828.378431375162 | ehbond = -316.817059983189 | exstk = -148.423685121986 | ecoaxstk = 0 | edh = 29.3622935455004 | epot = -1223.33937865312 | etot = -951.779232515061
+415800  ekin = 128.29547296969 |  erot = 132.587571516248 | edyn = 260.883044485938 | ebond = 42.4335607308014 | eexcv = 0 | estk = -814.883028367753 | ehbond = -317.120637959534 | exstk = -143.878145307421 | ecoaxstk = 0 | edh = 29.3127502468396 | epot = -1204.13550065707 | etot = -943.252456171129
+415900  ekin = 138.382206713438 |  erot = 129.301720954799 | edyn = 267.683927668237 | ebond = 46.9430980838379 | eexcv = 0 | estk = -830.994223773071 | ehbond = -332.203420412102 | exstk = -139.75100106464 | ecoaxstk = 0 | edh = 29.4204461885729 | epot = -1226.5851009774 | etot = -958.901173309166
+416000  ekin = 130.202931285487 |  erot = 130.254609689802 | edyn = 260.457540975289 | ebond = 37.4613654964162 | eexcv = 0 | estk = -803.427172407827 | ehbond = -321.087528509883 | exstk = -149.868117913072 | ecoaxstk = 0 | edh = 28.8740158021463 | epot = -1208.04743753222 | etot = -947.589896556931
+416100  ekin = 131.595511390642 |  erot = 135.341145435055 | edyn = 266.936656825697 | ebond = 29.8810545690908 | eexcv = 0 | estk = -812.552641949645 | ehbond = -321.382639535858 | exstk = -142.777793166327 | ecoaxstk = 0 | edh = 28.8515248558544 | epot = -1217.98049522688 | etot = -951.043838401187
+416200  ekin = 121.745000981342 |  erot = 133.82728301378 | edyn = 255.572283995123 | ebond = 34.6398278591152 | eexcv = 0 | estk = -818.870581839971 | ehbond = -339.726248364397 | exstk = -143.437008781972 | ecoaxstk = 0 | edh = 28.2992177437067 | epot = -1239.09479338352 | etot = -983.522509388395
+416300  ekin = 113.229485905502 |  erot = 134.402541045006 | edyn = 247.632026950508 | ebond = 42.4022406186198 | eexcv = 0 | estk = -824.437296059681 | ehbond = -339.217982797641 | exstk = -150.126871410621 | ecoaxstk = 0 | edh = 28.1260832459364 | epot = -1243.25382640339 | etot = -995.621799452879
+416400  ekin = 131.408274197141 |  erot = 133.292530829895 | edyn = 264.700805027036 | ebond = 40.4279650201433 | eexcv = 0 | estk = -818.604088176128 | ehbond = -354.224037527647 | exstk = -146.432627196587 | ecoaxstk = 0 | edh = 28.7210020129455 | epot = -1250.11178586727 | etot = -985.410980840236
+416500  ekin = 118.885228931552 |  erot = 134.791844337176 | edyn = 253.677073268728 | ebond = 40.2487193364708 | eexcv = 0 | estk = -829.721039534315 | ehbond = -344.237186762953 | exstk = -141.015091085014 | ecoaxstk = 0 | edh = 28.9664139664991 | epot = -1245.75818407931 | etot = -992.081110810586
+416600  ekin = 114.326771424123 |  erot = 130.268304119751 | edyn = 244.595075543874 | ebond = 34.163089685298 | eexcv = 0 | estk = -840.102897328751 | ehbond = -337.029635911464 | exstk = -149.977783593698 | ecoaxstk = 0 | edh = 28.8420349839627 | epot = -1264.10519216465 | etot = -1019.51011662078
+416700  ekin = 116.549512858389 |  erot = 121.257558122385 | edyn = 237.807070980774 | ebond = 39.8954073207315 | eexcv = 0 | estk = -841.652841793372 | ehbond = -338.146497864384 | exstk = -143.93407862583 | ecoaxstk = 0 | edh = 29.1739779067786 | epot = -1254.66403305608 | etot = -1016.8569620753
+416800  ekin = 140.671941708752 |  erot = 124.763638348374 | edyn = 265.435580057126 | ebond = 40.6721054320586 | eexcv = 0 | estk = -849.692031724649 | ehbond = -335.682100199097 | exstk = -148.154379841913 | ecoaxstk = 0 | edh = 29.0475293771905 | epot = -1263.80887695641 | etot = -998.373296899284
+416900  ekin = 121.909191873889 |  erot = 121.886942405502 | edyn = 243.796134279391 | ebond = 41.1785629583794 | eexcv = 0 | estk = -825.965582535988 | ehbond = -326.786064628147 | exstk = -145.701890237339 | ecoaxstk = 0 | edh = 28.875171943289 | epot = -1228.39980249981 | etot = -984.603668220415
+417000  ekin = 144.441801632575 |  erot = 126.744368704366 | edyn = 271.18617033694 | ebond = 41.0525826442184 | eexcv = 0 | estk = -835.127724870384 | ehbond = -330.215719488442 | exstk = -141.014560615799 | ecoaxstk = 0 | edh = 29.4632832017905 | epot = -1235.84213912862 | etot = -964.655968791675
+417100  ekin = 125.565611933027 |  erot = 114.381473723599 | edyn = 239.947085656626 | ebond = 37.9306723870675 | eexcv = 0 | estk = -828.525633351317 | ehbond = -332.459516009269 | exstk = -137.095716167879 | ecoaxstk = 0 | edh = 29.3803630182177 | epot = -1230.76983012318 | etot = -990.822744466554
+417200  ekin = 133.087208910394 |  erot = 138.31929087189 | edyn = 271.406499782284 | ebond = 37.3101135287569 | eexcv = 0 | estk = -813.499835300675 | ehbond = -347.091457531465 | exstk = -132.375292595642 | ecoaxstk = 0 | edh = 29.3981058945459 | epot = -1226.25836600448 | etot = -954.851866222196
+417300  ekin = 133.399361206192 |  erot = 144.221877075588 | edyn = 277.62123828178 | ebond = 39.4336634873028 | eexcv = 0 | estk = -837.0172521324 | ehbond = -325.666784521462 | exstk = -138.915946197571 | ecoaxstk = 0 | edh = 29.29807015987 | epot = -1232.86824920426 | etot = -955.24701092248
+417400  ekin = 135.010630590105 |  erot = 123.200989270357 | edyn = 258.211619860462 | ebond = 48.907311837476 | eexcv = 0 | estk = -844.09347315167 | ehbond = -336.770858870678 | exstk = -126.562583205187 | ecoaxstk = 0 | edh = 29.9539425951227 | epot = -1228.56566079494 | etot = -970.354040934474
+417500  ekin = 147.733366789186 |  erot = 117.966980702255 | edyn = 265.700347491441 | ebond = 49.0596010930143 | eexcv = 0 | estk = -824.734984647857 | ehbond = -336.315995962444 | exstk = -139.876436854791 | ecoaxstk = 0 | edh = 30.1245076455125 | epot = -1221.74330872657 | etot = -956.042961235124
+417600  ekin = 134.127964044356 |  erot = 138.81289750969 | edyn = 272.940861554046 | ebond = 37.2798567544216 | eexcv = 0 | estk = -803.263942580707 | ehbond = -325.707233692857 | exstk = -144.517210326086 | ecoaxstk = 0 | edh = 30.4593187551969 | epot = -1205.74921109003 | etot = -932.808349535985
+417700  ekin = 134.472596857343 |  erot = 124.921193529276 | edyn = 259.393790386619 | ebond = 42.8927472080039 | eexcv = 0 | estk = -809.154314511913 | ehbond = -328.255388473333 | exstk = -147.600766549199 | ecoaxstk = 0 | edh = 29.9099449967626 | epot = -1212.20777732968 | etot = -952.81398694306
+417800  ekin = 142.334618675378 |  erot = 120.051912552186 | edyn = 262.386531227564 | ebond = 44.3239390859043 | eexcv = 0 | estk = -828.491188280226 | ehbond = -324.15261655593 | exstk = -135.94862855125 | ecoaxstk = 0 | edh = 29.9464342778361 | epot = -1214.32206002367 | etot = -951.935528796101
+417900  ekin = 141.475906899006 |  erot = 126.277028314569 | edyn = 267.752935213576 | ebond = 46.606409111149 | eexcv = 0 | estk = -804.691023521466 | ehbond = -323.95882757141 | exstk = -143.910720690749 | ecoaxstk = 0 | edh = 29.2748657377327 | epot = -1196.67929693474 | etot = -928.926361721167
+418000  ekin = 135.827812935049 |  erot = 143.113556979015 | edyn = 278.941369914064 | ebond = 35.0773224046758 | eexcv = 0 | estk = -806.308158053771 | ehbond = -338.133311558126 | exstk = -139.387328618749 | ecoaxstk = 0 | edh = 29.2863782172111 | epot = -1219.46509760876 | etot = -940.523727694694
+418100  ekin = 119.755425986809 |  erot = 144.499438218872 | edyn = 264.254864205681 | ebond = 40.8812751851966 | eexcv = 0 | estk = -811.305490094859 | ehbond = -346.965118785283 | exstk = -140.965868270664 | ecoaxstk = 0 | edh = 29.3545786089201 | epot = -1229.00062335669 | etot = -964.745759151008
+418200  ekin = 133.568448373048 |  erot = 135.989044638836 | edyn = 269.557493011883 | ebond = 49.1705776248116 | eexcv = 0 | estk = -827.785851193454 | ehbond = -332.106061037962 | exstk = -139.031569427523 | ecoaxstk = 0 | edh = 29.2191272247357 | epot = -1220.53377680939 | etot = -950.976283797509
+418300  ekin = 134.997159967173 |  erot = 131.220139192191 | edyn = 266.217299159364 | ebond = 41.5855538146649 | eexcv = 0 | estk = -838.02855668157 | ehbond = -320.079227955953 | exstk = -140.073040437544 | ecoaxstk = 0 | edh = 28.7388176139226 | epot = -1227.85645364648 | etot = -961.639154487116
+418400  ekin = 125.503183865226 |  erot = 132.674935315833 | edyn = 258.178119181059 | ebond = 39.0899394540677 | eexcv = 0 | estk = -817.599293651167 | ehbond = -346.684299810428 | exstk = -146.915387978536 | ecoaxstk = 0 | edh = 28.3261313649135 | epot = -1243.78291062115 | etot = -985.604791440091
+418500  ekin = 128.002033763466 |  erot = 141.163640493029 | edyn = 269.165674256495 | ebond = 46.2140133249566 | eexcv = 0 | estk = -845.339918522907 | ehbond = -325.988169553845 | exstk = -146.98938847126 | ecoaxstk = 0 | edh = 28.3705837241301 | epot = -1243.73287949893 | etot = -974.567205242431
+418600  ekin = 141.625727042762 |  erot = 135.909261943289 | edyn = 277.534988986052 | ebond = 49.2540811900498 | eexcv = 0 | estk = -830.784282548473 | ehbond = -336.865374759309 | exstk = -151.191603554206 | ecoaxstk = 0 | edh = 27.9703455878491 | epot = -1241.61683408409 | etot = -964.081845098038
+418700  ekin = 123.194079676842 |  erot = 133.78093274159 | edyn = 256.975012418433 | ebond = 34.9126472081018 | eexcv = 0 | estk = -810.427781504068 | ehbond = -338.829246865689 | exstk = -145.997124765212 | ecoaxstk = 0 | edh = 28.0779918992272 | epot = -1232.26351402764 | etot = -975.288501609207
+418800  ekin = 130.272640616383 |  erot = 142.266014871698 | edyn = 272.538655488081 | ebond = 41.6141101862669 | eexcv = 0 | estk = -820.437847261747 | ehbond = -338.770465293666 | exstk = -146.542643945777 | ecoaxstk = 0 | edh = 28.4564669898625 | epot = -1235.68037932506 | etot = -963.14172383698
+418900  ekin = 135.587437348002 |  erot = 120.665045169677 | edyn = 256.252482517679 | ebond = 39.7026409748648 | eexcv = 0 | estk = -803.013486690991 | ehbond = -328.298110670608 | exstk = -150.528819977332 | ecoaxstk = 0 | edh = 28.6831283383023 | epot = -1213.45464802576 | etot = -957.202165508086
+419000  ekin = 145.954311185031 |  erot = 121.340745511502 | edyn = 267.295056696533 | ebond = 32.0226032754462 | eexcv = 0 | estk = -815.114817835437 | ehbond = -341.867026076999 | exstk = -144.411974618406 | ecoaxstk = 0 | edh = 28.7304367613486 | epot = -1240.64077849405 | etot = -973.345721797514
+419100  ekin = 143.304763839247 |  erot = 134.512809968982 | edyn = 277.817573808229 | ebond = 46.4201661423278 | eexcv = 0 | estk = -818.11391777105 | ehbond = -350.440123358304 | exstk = -143.200510926648 | ecoaxstk = 0 | edh = 28.5238943012515 | epot = -1236.81049161242 | etot = -958.992917804194
+419200  ekin = 131.41673155298 |  erot = 138.250688986203 | edyn = 269.667420539183 | ebond = 45.8281918845345 | eexcv = 0 | estk = -822.588145379608 | ehbond = -333.298964453169 | exstk = -147.466829810427 | ecoaxstk = 0 | edh = 28.5068822136918 | epot = -1229.01886554498 | etot = -959.351445005796
+419300  ekin = 143.7858919658 |  erot = 132.630273826603 | edyn = 276.416165792403 | ebond = 39.430531049765 | eexcv = 0 | estk = -821.060716663527 | ehbond = -345.117641501236 | exstk = -140.468347912215 | ecoaxstk = 0 | edh = 28.5349802082306 | epot = -1238.68119481898 | etot = -962.265029026579
+419400  ekin = 131.912194348417 |  erot = 136.875909462894 | edyn = 268.788103811311 | ebond = 37.3071542035554 | eexcv = 0 | estk = -821.307959585485 | ehbond = -332.214706100821 | exstk = -148.674005920322 | ecoaxstk = 0 | edh = 28.3103076642096 | epot = -1236.57920973886 | etot = -967.791105927553
+419500  ekin = 136.723700134335 |  erot = 148.445769546133 | edyn = 285.169469680468 | ebond = 39.3278275046078 | eexcv = 0 | estk = -822.577306448791 | ehbond = -345.333606389841 | exstk = -139.865083161569 | ecoaxstk = 0 | edh = 28.1551117462226 | epot = -1240.29305674937 | etot = -955.123587068902
+419600  ekin = 133.516149646319 |  erot = 135.052695461513 | edyn = 268.568845107832 | ebond = 40.2998413956546 | eexcv = 0 | estk = -812.681095817569 | ehbond = -333.500648763147 | exstk = -142.405358304146 | ecoaxstk = 0 | edh = 28.4633972700316 | epot = -1219.82386421918 | etot = -951.255019111343
+419700  ekin = 140.887089570194 |  erot = 132.89688688209 | edyn = 273.783976452284 | ebond = 32.3582933131918 | eexcv = 0 | estk = -822.935810671582 | ehbond = -328.597712873028 | exstk = -149.22878867581 | ecoaxstk = 0 | edh = 28.1468937035431 | epot = -1240.25712520369 | etot = -966.473148751402
+419800  ekin = 133.156670419513 |  erot = 139.743135078505 | edyn = 272.899805498018 | ebond = 38.897587259903 | eexcv = 0 | estk = -807.671103850561 | ehbond = -346.924084406546 | exstk = -148.419189271376 | ecoaxstk = 0 | edh = 27.9853667640225 | epot = -1236.13142350456 | etot = -963.231618006539
+419900  ekin = 138.106378295974 |  erot = 131.014056543033 | edyn = 269.120434839007 | ebond = 45.6382173329211 | eexcv = 0 | estk = -822.413717892381 | ehbond = -354.586492538694 | exstk = -138.490743385053 | ecoaxstk = 0 | edh = 28.2748164422639 | epot = -1241.57792004094 | etot = -972.457485201937
+420000  ekin = 126.42656192984 |  erot = 129.648073255939 | edyn = 256.074635185779 | ebond = 33.6540007333207 | eexcv = 0 | estk = -822.735901209896 | ehbond = -335.905124251234 | exstk = -140.207675695372 | ecoaxstk = 0 | edh = 28.4803115340117 | epot = -1236.71438888917 | etot = -980.639753703391
+420100  ekin = 127.814782327323 |  erot = 141.999494555752 | edyn = 269.814276883076 | ebond = 36.9464371510714 | eexcv = 0 | estk = -812.266059671869 | ehbond = -343.203955167929 | exstk = -138.910078605375 | ecoaxstk = 0 | edh = 28.481380537419 | epot = -1228.95227575668 | etot = -959.137998873606
+420200  ekin = 127.457317052171 |  erot = 134.025367971284 | edyn = 261.482685023455 | ebond = 50.0922896107105 | eexcv = 0 | estk = -836.463094864163 | ehbond = -322.138443726683 | exstk = -137.07133823631 | ecoaxstk = 0 | edh = 29.0952516899857 | epot = -1216.48533552646 | etot = -955.002650503006
+420300  ekin = 136.343398164157 |  erot = 136.02678099651 | edyn = 272.370179160667 | ebond = 51.8094456065034 | eexcv = 0 | estk = -819.077984435062 | ehbond = -340.079725728787 | exstk = -147.920496542895 | ecoaxstk = 0 | edh = 28.5695643074374 | epot = -1226.6991967928 | etot = -954.329017632136
+420400  ekin = 117.116000047868 |  erot = 136.405064975137 | edyn = 253.521065023005 | ebond = 49.2772564304214 | eexcv = 0 | estk = -821.510292414117 | ehbond = -339.374671165963 | exstk = -144.424832954193 | ecoaxstk = 0 | edh = 28.7015800644452 | epot = -1227.33096003941 | etot = -973.809895016401
+420500  ekin = 125.512627652941 |  erot = 146.388849639023 | edyn = 271.901477291964 | ebond = 42.3174766594288 | eexcv = 0 | estk = -841.285148665535 | ehbond = -330.295495109597 | exstk = -139.701285303143 | ecoaxstk = 0 | edh = 28.6959261559864 | epot = -1240.26852626286 | etot = -968.367048970896
+420600  ekin = 130.495708749001 |  erot = 135.497745243078 | edyn = 265.993453992079 | ebond = 33.8716779031268 | eexcv = 0 | estk = -835.489460999923 | ehbond = -353.733950377117 | exstk = -143.123402552016 | ecoaxstk = 0 | edh = 28.0829209138099 | epot = -1270.39221511212 | etot = -1004.39876112004
+420700  ekin = 130.868701373494 |  erot = 124.69458484968 | edyn = 255.563286223175 | ebond = 38.6719258510231 | eexcv = 0 | estk = -833.477045289394 | ehbond = -336.053241608413 | exstk = -145.685038723448 | ecoaxstk = 0 | edh = 27.7512898109232 | epot = -1248.79210995931 | etot = -993.228823736134
+420800  ekin = 121.825510678816 |  erot = 121.722168130578 | edyn = 243.547678809395 | ebond = 29.4425083396913 | eexcv = 0 | estk = -819.287462926376 | ehbond = -336.309673899198 | exstk = -151.440596694911 | ecoaxstk = 0 | edh = 27.961606587061 | epot = -1249.63361859373 | etot = -1006.08593978434
+420900  ekin = 129.514761071025 |  erot = 124.46017606437 | edyn = 253.974937135396 | ebond = 42.8480519490214 | eexcv = 0 | estk = -833.070562339232 | ehbond = -330.179188866394 | exstk = -149.634722482266 | ecoaxstk = 0 | edh = 28.0199329211536 | epot = -1242.01648881772 | etot = -988.041551682321
+421000  ekin = 123.052824301497 |  erot = 136.921737404994 | edyn = 259.974561706491 | ebond = 40.2563822460387 | eexcv = 0 | estk = -830.430212027025 | ehbond = -331.879173431769 | exstk = -143.582203059171 | ecoaxstk = 0 | edh = 28.3402030370908 | epot = -1237.29500323484 | etot = -977.320441528344
+421100  ekin = 116.915190301453 |  erot = 128.528567245162 | edyn = 245.443757546616 | ebond = 43.8272575351937 | eexcv = 0 | estk = -808.87703990642 | ehbond = -319.134490961576 | exstk = -149.48579971769 | ecoaxstk = 0 | edh = 28.5646242763811 | epot = -1205.10544877411 | etot = -959.661691227496
+421200  ekin = 128.55799010084 |  erot = 128.961018007607 | edyn = 257.519008108447 | ebond = 41.266965923062 | eexcv = 0 | estk = -825.928834951921 | ehbond = -331.231619939794 | exstk = -144.276573351543 | ecoaxstk = 0 | edh = 28.5662156191702 | epot = -1231.60384670103 | etot = -974.08483859258
+421300  ekin = 147.730547076097 |  erot = 125.698111686613 | edyn = 273.42865876271 | ebond = 38.286306546324 | eexcv = 0 | estk = -850.130228360136 | ehbond = -321.575278027765 | exstk = -142.557369411579 | ecoaxstk = 0 | edh = 29.0997515200393 | epot = -1246.87681773312 | etot = -973.448158970407
+421400  ekin = 128.006067516537 |  erot = 142.510349853427 | edyn = 270.516417369964 | ebond = 47.3309796254929 | eexcv = 0 | estk = -823.087726527463 | ehbond = -332.802218019861 | exstk = -142.525824867463 | ecoaxstk = 0 | edh = 29.0914300035205 | epot = -1221.99335978577 | etot = -951.47694241581
+421500  ekin = 138.348762726418 |  erot = 134.518632479301 | edyn = 272.867395205719 | ebond = 38.5574631855926 | eexcv = 0 | estk = -828.398680134476 | ehbond = -324.636112874975 | exstk = -143.335729717746 | ecoaxstk = 0 | edh = 29.2581454389253 | epot = -1228.55491410268 | etot = -955.687518896961
+421600  ekin = 128.472971970911 |  erot = 127.869727195484 | edyn = 256.342699166394 | ebond = 34.7935597421394 | eexcv = 0 | estk = -815.070350097564 | ehbond = -322.423107897788 | exstk = -143.29853700781 | ecoaxstk = 0 | edh = 28.9962708965819 | epot = -1217.00216436444 | etot = -960.659465198046
+421700  ekin = 120.817135177439 |  erot = 140.281872799518 | edyn = 261.099007976957 | ebond = 33.9927765396206 | eexcv = 0 | estk = -843.928305455865 | ehbond = -325.713647202805 | exstk = -140.973729260706 | ecoaxstk = 0 | edh = 29.3406637903537 | epot = -1247.2822415894 | etot = -986.183233612446
+421800  ekin = 117.193155820758 |  erot = 144.754665408737 | edyn = 261.947821229495 | ebond = 35.8842392218119 | eexcv = 0 | estk = -834.41046711145 | ehbond = -344.369236399271 | exstk = -135.829716155537 | ecoaxstk = 0 | edh = 29.3868543137325 | epot = -1249.33832613071 | etot = -987.390504901219
+421900  ekin = 134.543702464033 |  erot = 118.147502889388 | edyn = 252.691205353422 | ebond = 38.0129945471273 | eexcv = 0 | estk = -837.569346417517 | ehbond = -328.078561897607 | exstk = -143.474281700334 | ecoaxstk = 0 | edh = 29.3550516774926 | epot = -1241.75414379084 | etot = -989.062938437417
+422000  ekin = 124.796253970122 |  erot = 132.831479607448 | edyn = 257.62773357757 | ebond = 44.554306861496 | eexcv = 0 | estk = -841.41501781995 | ehbond = -315.370311659358 | exstk = -147.4020003211 | ecoaxstk = 0 | edh = 29.4440065536589 | epot = -1230.18901638525 | etot = -972.561282807683
+422100  ekin = 137.543119277928 |  erot = 135.35550520631 | edyn = 272.898624484238 | ebond = 40.69918906021 | eexcv = 0 | estk = -846.565829233501 | ehbond = -334.803159930398 | exstk = -140.095439894957 | ecoaxstk = 0 | edh = 29.9040312351839 | epot = -1250.86120876346 | etot = -977.962584279224
+422200  ekin = 125.886384169438 |  erot = 136.674259482181 | edyn = 262.560643651618 | ebond = 51.3547865389642 | eexcv = 0.266658033492832 | estk = -832.87317153158 | ehbond = -304.970567708887 | exstk = -136.037829757243 | ecoaxstk = 0 | edh = 30.5803578515286 | epot = -1191.67976657372 | etot = -929.119122922107
+422300  ekin = 136.546523937096 |  erot = 112.408644942911 | edyn = 248.955168880007 | ebond = 42.5001090844297 | eexcv = 0 | estk = -844.152890577771 | ehbond = -306.628682055712 | exstk = -141.339106194051 | ecoaxstk = 0 | edh = 30.3318310804746 | epot = -1219.28873866263 | etot = -970.333569782622
+422400  ekin = 150.138355447926 |  erot = 146.22825538249 | edyn = 296.366610830416 | ebond = 36.3121747810894 | eexcv = 0 | estk = -841.358036595794 | ehbond = -334.968067481389 | exstk = -141.665699428728 | ecoaxstk = 0 | edh = 30.3436922781735 | epot = -1251.33593644665 | etot = -954.969325616232
+422500  ekin = 126.40269000549 |  erot = 142.198643436257 | edyn = 268.601333441747 | ebond = 40.7396435982448 | eexcv = 0 | estk = -847.496332379699 | ehbond = -357.593942398833 | exstk = -132.436499897219 | ecoaxstk = 0 | edh = 30.2278726259832 | epot = -1266.55925845152 | etot = -997.957925009776
+422600  ekin = 141.199963792179 |  erot = 129.647260542801 | edyn = 270.84722433498 | ebond = 40.1535298596226 | eexcv = 0 | estk = -833.85880419103 | ehbond = -321.468962322563 | exstk = -148.150565455844 | ecoaxstk = 0 | edh = 30.5347649963168 | epot = -1232.7900371135 | etot = -961.942812778517
+422700  ekin = 130.094284953572 |  erot = 130.427413089464 | edyn = 260.521698043037 | ebond = 43.7082121766489 | eexcv = 0 | estk = -833.514763403296 | ehbond = -331.62496097189 | exstk = -139.35165518731 | ecoaxstk = 0 | edh = 30.7054869691943 | epot = -1230.07768041665 | etot = -969.555982373617
+422800  ekin = 125.968223043375 |  erot = 128.745263986578 | edyn = 254.713487029953 | ebond = 43.7960865365372 | eexcv = 0 | estk = -817.812493289042 | ehbond = -304.174490120107 | exstk = -157.371375842261 | ecoaxstk = 0 | edh = 30.2315128533967 | epot = -1205.33075986148 | etot = -950.617272831523
+422900  ekin = 121.800807188707 |  erot = 133.285684212001 | edyn = 255.086491400708 | ebond = 47.9039753697422 | eexcv = 0 | estk = -832.711463762929 | ehbond = -330.352509313537 | exstk = -129.037207758717 | ecoaxstk = 0 | edh = 30.6488492218446 | epot = -1213.5483562436 | etot = -958.461864842888
+423000  ekin = 135.110323877254 |  erot = 119.607188545885 | edyn = 254.717512423139 | ebond = 36.2073201307063 | eexcv = 0 | estk = -827.930007151357 | ehbond = -333.070529740075 | exstk = -141.985394553328 | ecoaxstk = 0 | edh = 31.3237788232825 | epot = -1235.45483249077 | etot = -980.737320067632
+423100  ekin = 149.322134940491 |  erot = 129.651786029217 | edyn = 278.973920969708 | ebond = 45.0703149205889 | eexcv = 0 | estk = -831.711414794454 | ehbond = -328.012471957951 | exstk = -145.560997080425 | ecoaxstk = 0 | edh = 30.6247677687229 | epot = -1229.58980114352 | etot = -950.61588017381
+423200  ekin = 141.892306383388 |  erot = 135.520553752215 | edyn = 277.412860135603 | ebond = 38.9160630360619 | eexcv = 0 | estk = -832.138055176944 | ehbond = -301.075271616044 | exstk = -140.146784390236 | ecoaxstk = 0 | edh = 30.2132229063439 | epot = -1204.23082524082 | etot = -926.817965105216
+423300  ekin = 129.71766979213 |  erot = 139.632458283511 | edyn = 269.350128075641 | ebond = 44.4907854571555 | eexcv = 0 | estk = -849.005515856091 | ehbond = -308.254593428977 | exstk = -126.920943930944 | ecoaxstk = 0 | edh = 30.2582703707339 | epot = -1209.43199738812 | etot = -940.081869312482
+423400  ekin = 136.937162069311 |  erot = 135.26315158661 | edyn = 272.20031365592 | ebond = 52.2816072248759 | eexcv = 0 | estk = -839.658669778473 | ehbond = -334.160616759371 | exstk = -137.721005932623 | ecoaxstk = 0 | edh = 29.7231664707512 | epot = -1229.53551877484 | etot = -957.335205118921
+423500  ekin = 133.205843981538 |  erot = 132.228730343889 | edyn = 265.434574325426 | ebond = 36.6521516066806 | eexcv = 0 | estk = -837.005564274714 | ehbond = -326.839530416642 | exstk = -136.350499021454 | ecoaxstk = 0 | edh = 29.7081465099926 | epot = -1233.83529559614 | etot = -968.400721270711
+423600  ekin = 135.688183891897 |  erot = 130.493869974757 | edyn = 266.182053866654 | ebond = 43.6662453466451 | eexcv = 0 | estk = -826.303307856807 | ehbond = -314.612218622797 | exstk = -153.754028598202 | ecoaxstk = 0 | edh = 29.8529589242846 | epot = -1221.15035080688 | etot = -954.968296940222
+423700  ekin = 122.933978875787 |  erot = 127.633814909412 | edyn = 250.5677937852 | ebond = 35.9076284649456 | eexcv = 0 | estk = -835.172346455952 | ehbond = -329.341707194527 | exstk = -144.462926620824 | ecoaxstk = 0 | edh = 29.6674712149241 | epot = -1243.40188059143 | etot = -992.834086806233
+423800  ekin = 135.547611579921 |  erot = 127.676611401791 | edyn = 263.224222981712 | ebond = 36.457371483497 | eexcv = 0 | estk = -817.679400408422 | ehbond = -335.601885348172 | exstk = -144.912117385379 | ecoaxstk = 0 | edh = 29.3659966533927 | epot = -1232.37003500508 | etot = -969.145812023371
+423900  ekin = 134.367505348498 |  erot = 135.25830229861 | edyn = 269.625807647108 | ebond = 33.3867114681675 | eexcv = 0 | estk = -815.957550235855 | ehbond = -313.138926751458 | exstk = -154.099715625973 | ecoaxstk = 0 | edh = 29.1011870624269 | epot = -1220.70829408269 | etot = -951.082486435583
+424000  ekin = 142.915233415863 |  erot = 118.368302812132 | edyn = 261.283536227995 | ebond = 45.9359927998582 | eexcv = 0 | estk = -812.967199123692 | ehbond = -317.278760420106 | exstk = -149.460794798394 | ecoaxstk = 0 | edh = 29.0506064434204 | epot = -1204.72015509891 | etot = -943.43661887092
+424100  ekin = 143.225956947623 |  erot = 123.496951021321 | edyn = 266.722907968944 | ebond = 47.3160055686195 | eexcv = 0 | estk = -795.830685805005 | ehbond = -343.170316031409 | exstk = -148.750779567133 | ecoaxstk = 0 | edh = 28.7916005206804 | epot = -1211.64417531425 | etot = -944.921267345303
+424200  ekin = 125.234438759268 |  erot = 127.117951202361 | edyn = 252.352389961628 | ebond = 41.5865292273208 | eexcv = 0 | estk = -822.306737969483 | ehbond = -352.192158223959 | exstk = -139.922070265296 | ecoaxstk = 0 | edh = 28.7098285328936 | epot = -1244.12460869852 | etot = -991.772218736895
+424300  ekin = 126.953688768938 |  erot = 131.972288423198 | edyn = 258.925977192135 | ebond = 34.4663534513949 | eexcv = 0 | estk = -837.73098724833 | ehbond = -317.728885825773 | exstk = -144.436154928405 | ecoaxstk = 0 | edh = 29.183275917387 | epot = -1236.24639863373 | etot = -977.32042144159
+424400  ekin = 127.688408664871 |  erot = 125.220961341465 | edyn = 252.909370006336 | ebond = 42.8376160325963 | eexcv = 0 | estk = -826.525207091612 | ehbond = -325.911582304431 | exstk = -137.10457442953 | ecoaxstk = 0 | edh = 29.1528277596198 | epot = -1217.55092003336 | etot = -964.641550027021
+424500  ekin = 129.29482453254 |  erot = 133.942561023784 | edyn = 263.237385556324 | ebond = 36.7713025090954 | eexcv = 0 | estk = -828.721924884164 | ehbond = -316.626272162621 | exstk = -144.771846908621 | ecoaxstk = 0 | edh = 29.2162999654704 | epot = -1224.13244148084 | etot = -960.895055924516
+424600  ekin = 134.942720778265 |  erot = 132.66725576948 | edyn = 267.609976547745 | ebond = 33.1063144163581 | eexcv = 0 | estk = -830.499330029189 | ehbond = -327.785342847057 | exstk = -133.548939080563 | ecoaxstk = 0 | edh = 29.7354125995422 | epot = -1228.99188494091 | etot = -961.381908393164
+424700  ekin = 125.865313211945 |  erot = 139.836084960487 | edyn = 265.701398172432 | ebond = 34.6389603219999 | eexcv = 0 | estk = -825.131740223495 | ehbond = -326.256945775356 | exstk = -136.474962235618 | ecoaxstk = 0 | edh = 29.7575156091105 | epot = -1223.46717230336 | etot = -957.765774130927
+424800  ekin = 122.889642486559 |  erot = 131.404845161192 | edyn = 254.294487647751 | ebond = 36.3367954473076 | eexcv = 0 | estk = -810.676983897344 | ehbond = -318.149108802767 | exstk = -143.496569155507 | ecoaxstk = 0 | edh = 29.5964027463273 | epot = -1206.38946366198 | etot = -952.094976014232
+424900  ekin = 137.190189798845 |  erot = 133.908321412353 | edyn = 271.098511211198 | ebond = 49.5664563732956 | eexcv = 0 | estk = -815.162201905797 | ehbond = -334.35086279081 | exstk = -148.714469602049 | ecoaxstk = 0 | edh = 29.3485187795045 | epot = -1219.31255914586 | etot = -948.214047934659
+425000  ekin = 140.660287396473 |  erot = 140.36591209312 | edyn = 281.026199489592 | ebond = 40.7962162701601 | eexcv = 0 | estk = -840.804375794734 | ehbond = -307.13379942504 | exstk = -144.108641683335 | ecoaxstk = 0 | edh = 28.8628732872327 | epot = -1222.38772734572 | etot = -941.361527856124
+425100  ekin = 147.089104294124 |  erot = 147.122959311405 | edyn = 294.21206360553 | ebond = 44.6540898679222 | eexcv = 0.00415722532675874 | estk = -827.337160873122 | ehbond = -314.471425657709 | exstk = -143.762641346512 | ecoaxstk = 0 | edh = 29.0035208781731 | epot = -1211.90945990592 | etot = -917.697396300391
+425200  ekin = 131.100159791617 |  erot = 138.707461382073 | edyn = 269.80762117369 | ebond = 48.4045147756055 | eexcv = 0 | estk = -822.24137501429 | ehbond = -326.008087741564 | exstk = -149.10617307048 | ecoaxstk = 0 | edh = 28.4290787316762 | epot = -1220.52204231905 | etot = -950.714421145363
+425300  ekin = 133.316532030503 |  erot = 120.229202190266 | edyn = 253.545734220768 | ebond = 40.7339534473895 | eexcv = 0 | estk = -822.0240819762 | ehbond = -328.749897496784 | exstk = -147.357382576778 | ecoaxstk = 0 | edh = 28.6225321670785 | epot = -1228.7748764353 | etot = -975.229142214527
+425400  ekin = 130.577182177993 |  erot = 124.094982767533 | edyn = 254.672164945526 | ebond = 46.0504530624814 | eexcv = 0 | estk = -833.410533917904 | ehbond = -340.454259188194 | exstk = -143.090023648113 | ecoaxstk = 0 | edh = 28.6744852255018 | epot = -1242.22987846623 | etot = -987.557713520701
+425500  ekin = 130.55297086833 |  erot = 138.312667632788 | edyn = 268.865638501117 | ebond = 39.8956299965013 | eexcv = 0 | estk = -830.202961032429 | ehbond = -346.1840010836 | exstk = -140.810983072383 | ecoaxstk = 0 | edh = 28.6660527927369 | epot = -1248.63626239917 | etot = -979.770623898056
+425600  ekin = 121.00553038902 |  erot = 128.006371282379 | edyn = 249.011901671399 | ebond = 35.6944512354423 | eexcv = 0 | estk = -832.235528405507 | ehbond = -350.104943601381 | exstk = -142.268100464707 | ecoaxstk = 0 | edh = 28.8040692938718 | epot = -1260.11005194228 | etot = -1011.09815027088
+425700  ekin = 112.342289893987 |  erot = 126.17864505201 | edyn = 238.520934945997 | ebond = 35.966243447786 | eexcv = 0 | estk = -827.813196664463 | ehbond = -337.232400018131 | exstk = -148.809702957884 | ecoaxstk = 0 | edh = 28.5664149929322 | epot = -1249.32264119976 | etot = -1010.80170625376
+425800  ekin = 121.651089759898 |  erot = 130.044396319195 | edyn = 251.695486079093 | ebond = 37.6484951687322 | eexcv = 0 | estk = -830.454640969489 | ehbond = -324.334205265173 | exstk = -136.115008160691 | ecoaxstk = 0 | edh = 28.5153474750588 | epot = -1224.74001175156 | etot = -973.044525672469
+425900  ekin = 123.363597021877 |  erot = 128.120438356775 | edyn = 251.484035378653 | ebond = 41.3090645732516 | eexcv = 0 | estk = -825.626501760875 | ehbond = -316.985814933394 | exstk = -143.44488605155 | ecoaxstk = 0 | edh = 29.1346524351944 | epot = -1215.61348573737 | etot = -964.12945035872
+426000  ekin = 133.724679449029 |  erot = 149.572406730581 | edyn = 283.29708617961 | ebond = 36.9864454906763 | eexcv = 0 | estk = -823.728343835705 | ehbond = -327.944694692961 | exstk = -138.713947380443 | ecoaxstk = 0 | edh = 29.0208227435569 | epot = -1224.37971767488 | etot = -941.082631495266
+426100  ekin = 138.67370682744 |  erot = 141.562233745514 | edyn = 280.235940572955 | ebond = 38.8954687009283 | eexcv = 0 | estk = -841.753120408012 | ehbond = -315.171091897607 | exstk = -139.991327144943 | ecoaxstk = 0 | edh = 29.3325342807306 | epot = -1228.6875364689 | etot = -948.451595895949
+426200  ekin = 136.554345606643 |  erot = 132.214816119576 | edyn = 268.769161726219 | ebond = 40.2884677665047 | eexcv = 0 | estk = -817.218933643669 | ehbond = -341.914023525652 | exstk = -150.481260749406 | ecoaxstk = 0 | edh = 28.9879120015866 | epot = -1240.33783815064 | etot = -971.568676424416
+426300  ekin = 138.933882947852 |  erot = 123.244225311368 | edyn = 262.178108259221 | ebond = 43.3644604437109 | eexcv = 0 | estk = -836.737254043019 | ehbond = -358.038136972742 | exstk = -134.26296370334 | ecoaxstk = 0 | edh = 28.6529064133342 | epot = -1257.02098786206 | etot = -994.842879602835
+426400  ekin = 124.836484624627 |  erot = 128.213931611409 | edyn = 253.050416236036 | ebond = 47.290289167351 | eexcv = 0 | estk = -813.450613177261 | ehbond = -335.036064469452 | exstk = -150.395874970022 | ecoaxstk = 0 | edh = 28.6803320945779 | epot = -1222.91193135481 | etot = -969.86151511877
+426500  ekin = 118.311130445261 |  erot = 152.199381010146 | edyn = 270.510511455407 | ebond = 44.8764670723714 | eexcv = 0 | estk = -818.186594097072 | ehbond = -338.840967734729 | exstk = -139.951184251095 | ecoaxstk = 0 | edh = 28.7747430738868 | epot = -1223.32753593664 | etot = -952.817024481231
+426600  ekin = 139.910760234381 |  erot = 131.736903620607 | edyn = 271.647663854988 | ebond = 33.9803314182115 | eexcv = 0 | estk = -810.50881971411 | ehbond = -348.162608377835 | exstk = -141.844884308136 | ecoaxstk = 0 | edh = 28.6588087395667 | epot = -1237.8771722423 | etot = -966.229508387316
+426700  ekin = 131.203080769792 |  erot = 133.925504601408 | edyn = 265.128585371199 | ebond = 46.6036439079423 | eexcv = 0 | estk = -807.469579197515 | ehbond = -324.558158731647 | exstk = -149.047643083361 | ecoaxstk = 0 | edh = 28.3877233425013 | epot = -1206.08401376208 | etot = -940.95542839088
+426800  ekin = 126.580657411424 |  erot = 131.228191997823 | edyn = 257.808849409247 | ebond = 41.7462390879564 | eexcv = 0 | estk = -808.509984253813 | ehbond = -331.446112207623 | exstk = -146.820730800904 | ecoaxstk = 0 | edh = 28.3434574761463 | epot = -1216.68713069824 | etot = -958.87828128899
+426900  ekin = 131.52549349042 |  erot = 135.649054612413 | edyn = 267.174548102832 | ebond = 40.996502361269 | eexcv = 0 | estk = -827.259772368944 | ehbond = -342.17428883754 | exstk = -140.263474013886 | ecoaxstk = 0 | edh = 28.2984872493009 | epot = -1240.4025456098 | etot = -973.227997506969
+427000  ekin = 131.283988875948 |  erot = 137.922979659499 | edyn = 269.206968535447 | ebond = 38.2565466230885 | eexcv = 0 | estk = -815.065329475745 | ehbond = -345.336724767191 | exstk = -144.814697008563 | ecoaxstk = 0 | edh = 28.3340007796287 | epot = -1238.62620384878 | etot = -969.419235313334
+427100  ekin = 139.111720921392 |  erot = 115.776119715787 | edyn = 254.887840637179 | ebond = 48.4448100132254 | eexcv = 0 | estk = -837.86762362092 | ehbond = -334.583141339315 | exstk = -144.641754206761 | ecoaxstk = 0 | edh = 28.6602046567393 | epot = -1239.98750449703 | etot = -985.099663859852
+427200  ekin = 120.152038833648 |  erot = 122.669099728476 | edyn = 242.821138562124 | ebond = 45.1702892132927 | eexcv = 0 | estk = -824.940893689582 | ehbond = -335.616045562109 | exstk = -131.905594641965 | ecoaxstk = 0 | edh = 28.644581381611 | epot = -1218.64766329875 | etot = -975.826524736629
+427300  ekin = 140.242301242694 |  erot = 138.109020300006 | edyn = 278.351321542699 | ebond = 39.0104927215603 | eexcv = 0 | estk = -815.136331223453 | ehbond = -324.235713702736 | exstk = -155.632127732464 | ecoaxstk = 0 | edh = 28.5237154488001 | epot = -1227.46996448829 | etot = -949.118642945593
+427400  ekin = 123.435652980246 |  erot = 134.219310503869 | edyn = 257.654963484115 | ebond = 38.1508228309936 | eexcv = 0 | estk = -819.91124396512 | ehbond = -342.119562188894 | exstk = -151.614604694954 | ecoaxstk = 0 | edh = 28.2311643118469 | epot = -1247.26342370613 | etot = -989.608460222013
+427500  ekin = 129.714430842057 |  erot = 124.900517862127 | edyn = 254.614948704184 | ebond = 48.8852351569491 | eexcv = 0 | estk = -811.806529416286 | ehbond = -358.218575151208 | exstk = -149.376229168764 | ecoaxstk = 0 | edh = 28.6748404401936 | epot = -1241.84125813912 | etot = -987.226309434931
+427600  ekin = 145.185856678555 |  erot = 132.703789461299 | edyn = 277.889646139855 | ebond = 37.7256074242835 | eexcv = 0 | estk = -826.717034595292 | ehbond = -342.075228755458 | exstk = -144.470916919212 | ecoaxstk = 0 | edh = 28.8253305313125 | epot = -1246.71224231437 | etot = -968.822596174511
+427700  ekin = 138.74367783365 |  erot = 129.440995429759 | edyn = 268.184673263409 | ebond = 37.8057888689686 | eexcv = 0 | estk = -822.054666681643 | ehbond = -328.398065593449 | exstk = -146.1132083626 | ecoaxstk = 0 | edh = 29.6293178604593 | epot = -1229.13083390826 | etot = -960.946160644855
+427800  ekin = 127.367096647932 |  erot = 133.106483200265 | edyn = 260.473579848197 | ebond = 41.2050254012478 | eexcv = 0 | estk = -812.372835474553 | ehbond = -349.850868400191 | exstk = -143.652709167386 | ecoaxstk = 0 | edh = 29.3679355710317 | epot = -1235.30345206985 | etot = -974.829872221654
+427900  ekin = 130.53015066351 |  erot = 126.153258879084 | edyn = 256.683409542594 | ebond = 46.4012084788661 | eexcv = 0 | estk = -827.934880393659 | ehbond = -334.968792163963 | exstk = -143.877488796234 | ecoaxstk = 0 | edh = 29.3168994147869 | epot = -1231.0630534602 | etot = -974.379643917608
+428000  ekin = 134.79147967739 |  erot = 145.092544396819 | edyn = 279.884024074209 | ebond = 38.3510506281693 | eexcv = 0 | estk = -826.363051585558 | ehbond = -353.386303425473 | exstk = -146.350856600292 | ecoaxstk = 0 | edh = 29.0484104648902 | epot = -1258.70075051826 | etot = -978.816726444053
+428100  ekin = 131.753565600707 |  erot = 122.626871949893 | edyn = 254.3804375506 | ebond = 40.9059675379232 | eexcv = 0 | estk = -825.620758489105 | ehbond = -344.125324096585 | exstk = -140.151080478082 | ecoaxstk = 0 | edh = 28.8349777657239 | epot = -1240.15621776012 | etot = -985.775780209525
+428200  ekin = 131.416529576706 |  erot = 118.509935117354 | edyn = 249.926464694059 | ebond = 41.6071562234417 | eexcv = 0 | estk = -808.152049035751 | ehbond = -331.098134386424 | exstk = -142.305982369174 | ecoaxstk = 0 | edh = 29.185183491825 | epot = -1210.76382607608 | etot = -960.837361382022
+428300  ekin = 123.173207590253 |  erot = 130.776770736677 | edyn = 253.94997832693 | ebond = 43.8981272116007 | eexcv = 0 | estk = -808.287390850339 | ehbond = -345.597677617612 | exstk = -151.426194000117 | ecoaxstk = 0 | edh = 29.1865508401501 | epot = -1232.22658441632 | etot = -978.276606089387
+428400  ekin = 138.715610515814 |  erot = 131.567616384708 | edyn = 270.283226900522 | ebond = 40.2528983146656 | eexcv = 0 | estk = -796.232864831433 | ehbond = -338.8760466665 | exstk = -148.379864701536 | ecoaxstk = 0 | edh = 29.2128450277869 | epot = -1214.02303285702 | etot = -943.739805956494
+428500  ekin = 134.863429295517 |  erot = 137.677680392146 | edyn = 272.541109687663 | ebond = 40.1239389383276 | eexcv = 0 | estk = -782.034398917661 | ehbond = -333.582676365275 | exstk = -140.141161687891 | ecoaxstk = 0 | edh = 29.0079958561765 | epot = -1186.62630217632 | etot = -914.08519248866
+428600  ekin = 143.718603724224 |  erot = 139.036832685595 | edyn = 282.755436409819 | ebond = 41.0024904563803 | eexcv = 0 | estk = -804.523845534556 | ehbond = -325.296035156158 | exstk = -142.664688690433 | ecoaxstk = 0 | edh = 28.3491979227963 | epot = -1203.13288100197 | etot = -920.377444592151
+428700  ekin = 137.921412554416 |  erot = 137.620137271357 | edyn = 275.541549825773 | ebond = 45.4515089458368 | eexcv = 0 | estk = -806.890819718277 | ehbond = -327.686357135886 | exstk = -140.655947252514 | ecoaxstk = 0 | edh = 28.2958022076244 | epot = -1201.48581295322 | etot = -925.944263127443
+428800  ekin = 148.946020678554 |  erot = 117.211772663981 | edyn = 266.157793342534 | ebond = 38.21046996385 | eexcv = 0 | estk = -810.174374328454 | ehbond = -345.196360956128 | exstk = -152.101897896914 | ecoaxstk = 0 | edh = 27.6831705863594 | epot = -1241.57899263129 | etot = -975.421199288752
+428900  ekin = 122.080084825407 |  erot = 122.101793373225 | edyn = 244.181878198632 | ebond = 42.4006594034833 | eexcv = 0 | estk = -824.911642720777 | ehbond = -331.666740312441 | exstk = -145.502768583211 | ecoaxstk = 0 | edh = 28.2960546215505 | epot = -1231.3844375914 | etot = -987.202559392763
+429000  ekin = 130.792247414224 |  erot = 124.134468438853 | edyn = 254.926715853077 | ebond = 43.2556716275198 | eexcv = 0 | estk = -817.006971208744 | ehbond = -314.885656779156 | exstk = -151.914105560835 | ecoaxstk = 0 | edh = 28.5862293000982 | epot = -1211.96483262112 | etot = -957.03811676804
+429100  ekin = 144.866387522865 |  erot = 143.757990932676 | edyn = 288.62437845554 | ebond = 51.6120498040335 | eexcv = 0 | estk = -828.426332861373 | ehbond = -321.493672714138 | exstk = -148.128851192851 | ecoaxstk = 0 | edh = 28.348806347145 | epot = -1218.08800061718 | etot = -929.463622161643
+429200  ekin = 131.6202653515 |  erot = 126.207307509068 | edyn = 257.827572860568 | ebond = 38.7892837484593 | eexcv = 0 | estk = -802.169949310746 | ehbond = -309.3826071177 | exstk = -155.608934527969 | ecoaxstk = 0 | edh = 27.9567605609179 | epot = -1200.41544664704 | etot = -942.587873786471
+429300  ekin = 129.051138264032 |  erot = 148.59811235972 | edyn = 277.649250623752 | ebond = 34.3820768008641 | eexcv = 0 | estk = -803.960371736647 | ehbond = -321.145620280261 | exstk = -157.212866093549 | ecoaxstk = 0 | edh = 28.376144235801 | epot = -1219.56063707379 | etot = -941.911386450041
+429400  ekin = 139.012186693368 |  erot = 145.972612997966 | edyn = 284.984799691334 | ebond = 34.3840669565927 | eexcv = 0 | estk = -823.618835175706 | ehbond = -350.828068496967 | exstk = -156.639683579649 | ecoaxstk = 0 | edh = 27.982382132155 | epot = -1268.72013816357 | etot = -983.735338472241
+429500  ekin = 139.795560735416 |  erot = 131.265905681202 | edyn = 271.061466416618 | ebond = 33.8059964160188 | eexcv = 0 | estk = -797.204492618999 | ehbond = -333.017740059809 | exstk = -159.119996734749 | ecoaxstk = 0 | edh = 28.5912337587317 | epot = -1226.94499923881 | etot = -955.883532822189
+429600  ekin = 127.349969245414 |  erot = 131.482752316177 | edyn = 258.832721561591 | ebond = 41.8460541943108 | eexcv = 0 | estk = -808.415046607274 | ehbond = -331.905811162332 | exstk = -151.061918376773 | ecoaxstk = 0 | edh = 28.7689183237394 | epot = -1220.76780362833 | etot = -961.935082066738
+429700  ekin = 132.466883265656 |  erot = 127.265710370445 | edyn = 259.732593636101 | ebond = 38.4197216268566 | eexcv = 0 | estk = -815.708301898974 | ehbond = -337.30367394965 | exstk = -144.585698776635 | ecoaxstk = 0 | edh = 28.4259261281173 | epot = -1230.75202687028 | etot = -971.019433234183
+429800  ekin = 135.074916861241 |  erot = 130.712088012927 | edyn = 265.787004874168 | ebond = 47.0583092481172 | eexcv = 0 | estk = -823.788785862605 | ehbond = -317.374534855395 | exstk = -154.395916427712 | ecoaxstk = 0 | edh = 28.4513709512389 | epot = -1220.04955694636 | etot = -954.262552072188
+429900  ekin = 124.117733221359 |  erot = 118.864356055642 | edyn = 242.982089277001 | ebond = 44.3325570717615 | eexcv = 0 | estk = -819.686597857675 | ehbond = -331.349109763798 | exstk = -144.426964529153 | ecoaxstk = 0 | edh = 28.6296850699964 | epot = -1222.50043000887 | etot = -979.518340731868
+430000  ekin = 140.387139011108 |  erot = 129.33782656696 | edyn = 269.724965578068 | ebond = 42.2885088767417 | eexcv = 0 | estk = -816.474620996536 | ehbond = -336.640025068327 | exstk = -147.338278471849 | ecoaxstk = 0 | edh = 28.6623855206205 | epot = -1229.50203013935 | etot = -959.777064561283
+430100  ekin = 142.621513519878 |  erot = 120.831728033738 | edyn = 263.453241553616 | ebond = 40.5418488396962 | eexcv = 0 | estk = -824.613769432126 | ehbond = -326.955573976769 | exstk = -138.901990270791 | ecoaxstk = 0 | edh = 28.8417048640025 | epot = -1221.08777997599 | etot = -957.634538422371
+430200  ekin = 132.075952031938 |  erot = 138.182616266233 | edyn = 270.258568298172 | ebond = 43.3885935545244 | eexcv = 0 | estk = -813.54711648803 | ehbond = -341.618187980447 | exstk = -151.498972851011 | ecoaxstk = 0 | edh = 28.75074336018 | epot = -1234.52494040478 | etot = -964.266372106611
+430300  ekin = 135.760733003016 |  erot = 113.469173097704 | edyn = 249.22990610072 | ebond = 37.9238500407931 | eexcv = 0 | estk = -830.753993490623 | ehbond = -333.437420637083 | exstk = -139.669113862829 | ecoaxstk = 0 | edh = 29.0988971447939 | epot = -1236.83778080495 | etot = -987.607874704228
+430400  ekin = 125.238843116377 |  erot = 120.668929786699 | edyn = 245.907772903075 | ebond = 45.704141161771 | eexcv = 0 | estk = -822.515059538307 | ehbond = -324.538575295101 | exstk = -145.505751368209 | ecoaxstk = 0 | edh = 28.7031435853788 | epot = -1218.15210145447 | etot = -972.244328551392
+430500  ekin = 134.842738368531 |  erot = 128.214722588947 | edyn = 263.057460957478 | ebond = 44.9324528087642 | eexcv = 0 | estk = -815.006869947723 | ehbond = -344.377694936457 | exstk = -136.430834674263 | ecoaxstk = 0 | edh = 28.564253259563 | epot = -1222.31869349012 | etot = -959.261232532637
+430600  ekin = 130.260553004919 |  erot = 128.282173560755 | edyn = 258.542726565674 | ebond = 43.2189866411015 | eexcv = 0 | estk = -807.409230727275 | ehbond = -327.549884029954 | exstk = -135.098783515075 | ecoaxstk = 0 | edh = 28.821898451447 | epot = -1198.01701317976 | etot = -939.474286614081
+430700  ekin = 150.822186941226 |  erot = 133.143465442986 | edyn = 283.965652384211 | ebond = 44.5312921608709 | eexcv = 0 | estk = -825.739069344516 | ehbond = -347.608815363922 | exstk = -141.273535996225 | ecoaxstk = 0 | edh = 28.6517220239679 | epot = -1241.43840651982 | etot = -957.472754135613
+430800  ekin = 140.757815687747 |  erot = 138.154269814826 | edyn = 278.912085502573 | ebond = 48.7377325552391 | eexcv = 0 | estk = -828.830446044608 | ehbond = -321.981343530109 | exstk = -156.377629519448 | ecoaxstk = 0 | edh = 28.6910437089928 | epot = -1229.76064282993 | etot = -950.848557327361
+430900  ekin = 139.709821845318 |  erot = 123.402675706892 | edyn = 263.11249755221 | ebond = 42.8523307629152 | eexcv = 0 | estk = -821.646254951719 | ehbond = -334.035292098026 | exstk = -148.031229107107 | ecoaxstk = 0 | edh = 28.8798964514368 | epot = -1231.9805489425 | etot = -968.868051390291
+431000  ekin = 133.455375927327 |  erot = 123.862308247456 | edyn = 257.317684174782 | ebond = 37.8920629169288 | eexcv = 0 | estk = -827.683010874097 | ehbond = -335.574752538629 | exstk = -144.169950567358 | ecoaxstk = 0 | edh = 28.5003240869863 | epot = -1241.03532697617 | etot = -983.717642801386
+431100  ekin = 113.19349956501 |  erot = 123.703234494659 | edyn = 236.896734059669 | ebond = 40.8632404010716 | eexcv = 0 | estk = -822.365012580259 | ehbond = -345.7756775592 | exstk = -146.103008261433 | ecoaxstk = 0 | edh = 28.5518096045986 | epot = -1244.82864839522 | etot = -1007.93191433555
+431200  ekin = 129.366529274995 |  erot = 112.417960550696 | edyn = 241.784489825691 | ebond = 38.9475165233684 | eexcv = 0 | estk = -833.736223218221 | ehbond = -325.355993815065 | exstk = -146.656178436662 | ecoaxstk = 0 | edh = 28.823971189244 | epot = -1237.97690775734 | etot = -996.192417931644
+431300  ekin = 137.743198746024 |  erot = 122.140310797714 | edyn = 259.883509543738 | ebond = 38.939107359639 | eexcv = 0 | estk = -837.116412590797 | ehbond = -338.480352737967 | exstk = -142.335358197698 | ecoaxstk = 0 | edh = 28.6578066766777 | epot = -1250.33520949015 | etot = -990.451699946408
+431400  ekin = 140.082688171817 |  erot = 124.125939515886 | edyn = 264.208627687703 | ebond = 43.4968744220287 | eexcv = 0 | estk = -819.620642884479 | ehbond = -346.884053673913 | exstk = -147.517080186255 | ecoaxstk = 0 | edh = 28.6480703738367 | epot = -1241.87683194878 | etot = -977.668204261078
+431500  ekin = 134.133256120336 |  erot = 134.669178108263 | edyn = 268.802434228598 | ebond = 37.3058870868962 | eexcv = 0 | estk = -797.910318074184 | ehbond = -353.724583745155 | exstk = -145.78904709646 | ecoaxstk = 0 | edh = 28.7966716455736 | epot = -1231.32139018333 | etot = -962.518955954731
+431600  ekin = 133.655749329593 |  erot = 127.043630767978 | edyn = 260.699380097571 | ebond = 38.0603329598595 | eexcv = 0 | estk = -833.496265200948 | ehbond = -347.336217050943 | exstk = -135.91871635051 | ecoaxstk = 0 | edh = 28.7991706079545 | epot = -1249.89169503459 | etot = -989.192314937015
+431700  ekin = 123.625702337343 |  erot = 122.960649873 | edyn = 246.586352210343 | ebond = 43.0906456185492 | eexcv = 0 | estk = -828.270978553976 | ehbond = -327.367035436223 | exstk = -141.892028793622 | ecoaxstk = 0 | edh = 28.6802579359765 | epot = -1225.7591392293 | etot = -979.172787018953
+431800  ekin = 144.801376282503 |  erot = 123.311774022828 | edyn = 268.113150305331 | ebond = 36.1925412393311 | eexcv = 0 | estk = -833.948673089549 | ehbond = -319.382178380771 | exstk = -150.6566424788 | ecoaxstk = 0 | edh = 28.9394830152318 | epot = -1238.85546969456 | etot = -970.742319389227
+431900  ekin = 137.051826331064 |  erot = 138.382786262702 | edyn = 275.434612593765 | ebond = 34.3532047167398 | eexcv = 0 | estk = -832.534548057806 | ehbond = -330.114620232205 | exstk = -145.546430702701 | ecoaxstk = 0 | edh = 28.7550827056341 | epot = -1245.08731157034 | etot = -969.652698976572
+432000  ekin = 119.718078236442 |  erot = 129.045255658282 | edyn = 248.763333894724 | ebond = 43.986679598652 | eexcv = 0 | estk = -815.955399183154 | ehbond = -334.485877755585 | exstk = -145.012320587606 | ecoaxstk = 0 | edh = 28.4764036277419 | epot = -1222.99051429995 | etot = -974.227180405227
+432100  ekin = 130.76080411588 |  erot = 140.893276514904 | edyn = 271.654080630784 | ebond = 43.5573974963679 | eexcv = 0 | estk = -812.836979245873 | ehbond = -344.389136078576 | exstk = -151.287176549727 | ecoaxstk = 0 | edh = 28.1200864436763 | epot = -1236.83580793413 | etot = -965.181727303349
+432200  ekin = 140.452941891821 |  erot = 153.334504659321 | edyn = 293.787446551142 | ebond = 42.7640494423776 | eexcv = 0 | estk = -830.233372299912 | ehbond = -335.364131700088 | exstk = -147.453654647901 | ecoaxstk = 0 | edh = 28.855638918555 | epot = -1241.43147028697 | etot = -947.644023735826
+432300  ekin = 145.504496038905 |  erot = 127.605196601601 | edyn = 273.109692640506 | ebond = 43.0755252388736 | eexcv = 0 | estk = -795.608196616124 | ehbond = -350.944139919857 | exstk = -146.773637383284 | ecoaxstk = 0 | edh = 28.3866025305782 | epot = -1221.86384614981 | etot = -948.754153509307
+432400  ekin = 136.827584321813 |  erot = 113.559732588225 | edyn = 250.387316910038 | ebond = 35.1672494517273 | eexcv = 0 | estk = -807.162337394017 | ehbond = -330.771738557762 | exstk = -154.144642041794 | ecoaxstk = 0 | edh = 28.038525155434 | epot = -1228.87294338641 | etot = -978.485626476373
+432500  ekin = 125.269770282761 |  erot = 135.717973850024 | edyn = 260.987744132785 | ebond = 28.6832588282505 | eexcv = 0 | estk = -813.936549371179 | ehbond = -351.419821153339 | exstk = -149.559005682863 | ecoaxstk = 0 | edh = 28.1566589602062 | epot = -1258.07545841892 | etot = -997.08771428614
+432600  ekin = 124.612809795532 |  erot = 129.683820105831 | edyn = 254.296629901364 | ebond = 40.3156325983432 | eexcv = 0 | estk = -829.248498043505 | ehbond = -320.818468303361 | exstk = -144.182054882865 | ecoaxstk = 0 | edh = 27.993400814905 | epot = -1225.93998781648 | etot = -971.643357915119
+432700  ekin = 142.635730139219 |  erot = 131.711679569087 | edyn = 274.347409708306 | ebond = 43.7967678878122 | eexcv = 0 | estk = -815.558593296748 | ehbond = -336.377943104825 | exstk = -151.923523200505 | ecoaxstk = 0 | edh = 27.9549317934155 | epot = -1232.10835992085 | etot = -957.760950212545
+432800  ekin = 127.845441574032 |  erot = 121.508525003778 | edyn = 249.35396657781 | ebond = 45.5096782853222 | eexcv = 0 | estk = -802.182966053426 | ehbond = -328.248057204323 | exstk = -148.37587574838 | ecoaxstk = 0 | edh = 28.3380802790094 | epot = -1204.9591404418 | etot = -955.605173863988
+432900  ekin = 128.507090580274 |  erot = 134.313297344047 | edyn = 262.820387924321 | ebond = 44.3528829846998 | eexcv = 0 | estk = -813.027314088757 | ehbond = -351.431711395765 | exstk = -157.743268177998 | ecoaxstk = 0 | edh = 28.6669127797993 | epot = -1249.18249789802 | etot = -986.362109973698
+433000  ekin = 135.938277809496 |  erot = 122.258032982528 | edyn = 258.196310792024 | ebond = 39.5479044391733 | eexcv = 0 | estk = -816.26567566359 | ehbond = -349.023221811461 | exstk = -150.837914072312 | ecoaxstk = 0 | edh = 28.978401656105 | epot = -1247.60050545208 | etot = -989.404194660061
+433100  ekin = 124.649431451213 |  erot = 120.459727165503 | edyn = 245.109158616715 | ebond = 35.95460940163 | eexcv = 0 | estk = -810.446689858491 | ehbond = -348.602933997348 | exstk = -142.362221946034 | ecoaxstk = 0 | edh = 28.6949951797177 | epot = -1236.76224122053 | etot = -991.65308260381
+433200  ekin = 138.876482597258 |  erot = 122.035169722606 | edyn = 260.911652319864 | ebond = 32.6359015329873 | eexcv = 0 | estk = -826.350150744351 | ehbond = -346.304783367524 | exstk = -148.715482654704 | ecoaxstk = 0 | edh = 28.8293866735382 | epot = -1259.90512856005 | etot = -998.993476240189
+433300  ekin = 129.888919517062 |  erot = 122.585461539825 | edyn = 252.474381056887 | ebond = 34.6641284853206 | eexcv = 0 | estk = -818.948233617806 | ehbond = -341.639546930312 | exstk = -143.237740948087 | ecoaxstk = 0 | edh = 29.3147838968791 | epot = -1239.84660911401 | etot = -987.372228057119
+433400  ekin = 127.927160862734 |  erot = 125.267714045576 | edyn = 253.19487490831 | ebond = 37.4297293865722 | eexcv = 0 | estk = -829.202195691842 | ehbond = -324.799141856307 | exstk = -142.878832256261 | ecoaxstk = 0 | edh = 29.898229387257 | epot = -1229.55221103058 | etot = -976.357336122271
+433500  ekin = 124.447712201311 |  erot = 142.137173410207 | edyn = 266.584885611519 | ebond = 39.8902795220735 | eexcv = 0 | estk = -830.434760519945 | ehbond = -321.018393978903 | exstk = -147.978546342102 | ecoaxstk = 0 | edh = 30.1060600761274 | epot = -1229.43536124275 | etot = -962.85047563123
+433600  ekin = 136.56346808571 |  erot = 138.840420234365 | edyn = 275.403888320075 | ebond = 34.4411151206118 | eexcv = 0 | estk = -830.624520245355 | ehbond = -355.504524133981 | exstk = -142.162258541855 | ecoaxstk = 0 | edh = 29.9566304814578 | epot = -1263.89355731912 | etot = -988.489668999046
+433700  ekin = 128.495454601491 |  erot = 134.065597880852 | edyn = 262.561052482344 | ebond = 49.7840680788593 | eexcv = 0 | estk = -827.950403714799 | ehbond = -341.309704902096 | exstk = -137.755162460776 | ecoaxstk = 0 | edh = 30.1862467060981 | epot = -1227.04495629271 | etot = -964.48390381037
+433800  ekin = 139.246110010625 |  erot = 137.774262654521 | edyn = 277.020372665146 | ebond = 50.8482450811027 | eexcv = 0 | estk = -831.570562332442 | ehbond = -333.154685883916 | exstk = -144.376410130234 | ecoaxstk = 0 | edh = 29.9496096565553 | epot = -1228.30380360893 | etot = -951.283430943788
+433900  ekin = 126.069088559508 |  erot = 126.2605483857 | edyn = 252.329636945208 | ebond = 41.5270483295175 | eexcv = 0 | estk = -810.960110668748 | ehbond = -332.664185774118 | exstk = -150.389206357884 | ecoaxstk = 0 | edh = 29.8680570737134 | epot = -1222.61839739752 | etot = -970.28876045231
+434000  ekin = 122.276810362257 |  erot = 126.220815817768 | edyn = 248.497626180025 | ebond = 38.2911617131133 | eexcv = 0 | estk = -836.294583372038 | ehbond = -325.080947961873 | exstk = -140.644560156734 | ecoaxstk = 0 | edh = 30.2493353934864 | epot = -1233.47959438405 | etot = -984.981968204021
+434100  ekin = 127.092907593633 |  erot = 142.726743468036 | edyn = 269.819651061669 | ebond = 37.903022143196 | eexcv = 0 | estk = -828.467230006957 | ehbond = -334.809516633402 | exstk = -135.296504252933 | ecoaxstk = 0 | edh = 29.4340356489526 | epot = -1231.23619310114 | etot = -961.416542039474
+434200  ekin = 125.146303829838 |  erot = 147.362665909601 | edyn = 272.508969739439 | ebond = 48.4151115367632 | eexcv = 0 | estk = -824.922988331704 | ehbond = -328.692370616027 | exstk = -144.095748772432 | ecoaxstk = 0 | edh = 29.2787708374581 | epot = -1220.01722534594 | etot = -947.508255606502
+434300  ekin = 120.27910231894 |  erot = 133.540292038219 | edyn = 253.81939435716 | ebond = 46.0382366557355 | eexcv = 0 | estk = -814.296397408074 | ehbond = -340.079288972307 | exstk = -154.299798090676 | ecoaxstk = 0 | edh = 28.7823223505606 | epot = -1233.85492546476 | etot = -980.035531107602
+434400  ekin = 129.413965301356 |  erot = 137.651999818341 | edyn = 267.065965119696 | ebond = 44.9613671902031 | eexcv = 0 | estk = -809.951912186943 | ehbond = -345.601698857243 | exstk = -148.098594850781 | ecoaxstk = 0 | edh = 29.0096708127331 | epot = -1229.68116789203 | etot = -962.615202772334
+434500  ekin = 143.201980042136 |  erot = 121.915536462828 | edyn = 265.117516504964 | ebond = 42.347314091023 | eexcv = 0 | estk = -836.310670826644 | ehbond = -336.373146829061 | exstk = -146.982247639674 | ecoaxstk = 0 | edh = 28.9610029570929 | epot = -1248.35774824726 | etot = -983.240231742299
+434600  ekin = 120.222133388354 |  erot = 128.791265766134 | edyn = 249.013399154488 | ebond = 40.72187735534 | eexcv = 0 | estk = -827.555574085552 | ehbond = -344.415081157641 | exstk = -143.186081976585 | ecoaxstk = 0 | edh = 28.8734952374843 | epot = -1245.56136462695 | etot = -996.547965472466
+434700  ekin = 128.905243699386 |  erot = 124.870724360618 | edyn = 253.775968060005 | ebond = 34.94522069221 | eexcv = 0 | estk = -825.327718255982 | ehbond = -352.406612699058 | exstk = -139.403234964751 | ecoaxstk = 0 | edh = 28.6998310588009 | epot = -1253.49251416878 | etot = -999.716546108775
+434800  ekin = 132.895174633406 |  erot = 135.944750744998 | edyn = 268.839925378404 | ebond = 35.4788820513824 | eexcv = 0 | estk = -829.910831014341 | ehbond = -336.624101307311 | exstk = -137.417163095129 | ecoaxstk = 0 | edh = 28.6228101557124 | epot = -1239.85040320969 | etot = -971.010477831282
+434900  ekin = 134.182244768888 |  erot = 134.962967854488 | edyn = 269.145212623376 | ebond = 38.6626747182369 | eexcv = 0 | estk = -812.200448599084 | ehbond = -336.109731103378 | exstk = -143.756933556854 | ecoaxstk = 0 | edh = 29.1985543991153 | epot = -1224.20588414196 | etot = -955.060671518587
+435000  ekin = 119.064458922782 |  erot = 142.454022306879 | edyn = 261.518481229662 | ebond = 41.8420462720704 | eexcv = 0 | estk = -828.856045550187 | ehbond = -343.367484278559 | exstk = -138.889422140619 | ecoaxstk = 0 | edh = 29.6284606351388 | epot = -1239.64244506216 | etot = -978.123963832494
+435100  ekin = 130.409001633993 |  erot = 137.973221557878 | edyn = 268.382223191871 | ebond = 35.8330205127096 | eexcv = 0 | estk = -840.826984103776 | ehbond = -330.004797458016 | exstk = -137.322661204039 | ecoaxstk = 0 | edh = 29.4039346665322 | epot = -1242.91748758659 | etot = -974.535264394718
+435200  ekin = 133.470001387645 |  erot = 135.638863423274 | edyn = 269.108864810919 | ebond = 38.8977572700669 | eexcv = 0 | estk = -834.109046714626 | ehbond = -323.956970455014 | exstk = -146.97491387447 | ecoaxstk = 0 | edh = 29.1716969577873 | epot = -1236.97147681626 | etot = -967.862612005337
+435300  ekin = 133.701615267338 |  erot = 123.877147572971 | edyn = 257.57876284031 | ebond = 42.271600857113 | eexcv = 0 | estk = -829.423569840171 | ehbond = -327.179921912228 | exstk = -135.259527338943 | ecoaxstk = 0 | edh = 29.327173301016 | epot = -1220.26424493321 | etot = -962.685482092905
+435400  ekin = 129.349749889289 |  erot = 148.386664347409 | edyn = 277.736414236697 | ebond = 30.2790628565703 | eexcv = 0 | estk = -817.698536814324 | ehbond = -331.873112329464 | exstk = -141.379462959751 | ecoaxstk = 0 | edh = 28.9169344094176 | epot = -1231.75511483755 | etot = -954.018700600854
+435500  ekin = 132.929223722721 |  erot = 129.896038046126 | edyn = 262.825261768847 | ebond = 46.6263158609268 | eexcv = 0 | estk = -819.32980761536 | ehbond = -340.121192124926 | exstk = -141.981701690619 | ecoaxstk = 0 | edh = 28.8851730902285 | epot = -1225.92121247975 | etot = -963.095950710902
+435600  ekin = 124.302354638542 |  erot = 122.247654957642 | edyn = 246.550009596183 | ebond = 41.0690955321395 | eexcv = 0 | estk = -828.438760334156 | ehbond = -326.687934763024 | exstk = -138.409413095629 | ecoaxstk = 0 | edh = 29.2702880880741 | epot = -1223.1967245726 | etot = -976.646714976413
+435700  ekin = 145.710820682023 |  erot = 136.081465959669 | edyn = 281.792286641692 | ebond = 40.4236771905186 | eexcv = 0 | estk = -813.383520726759 | ehbond = -333.624070904435 | exstk = -151.475261466891 | ecoaxstk = 0 | edh = 28.7877340554489 | epot = -1229.27144185212 | etot = -947.479155210426
+435800  ekin = 138.648346721217 |  erot = 126.400140301422 | edyn = 265.04848702264 | ebond = 43.2094545547458 | eexcv = 0 | estk = -808.766461016296 | ehbond = -337.083872518338 | exstk = -142.285020959181 | ecoaxstk = 0 | edh = 28.5681161530814 | epot = -1216.35778378599 | etot = -951.309296763348
+435900  ekin = 126.551481455822 |  erot = 118.918646174188 | edyn = 245.470127630009 | ebond = 48.2824777820016 | eexcv = 0 | estk = -810.356725449319 | ehbond = -331.840980820185 | exstk = -133.772721599805 | ecoaxstk = 0 | edh = 28.9519660294815 | epot = -1198.73598405783 | etot = -953.265856427817
+436000  ekin = 147.616980869053 |  erot = 146.120574856458 | edyn = 293.737555725511 | ebond = 34.8286457281856 | eexcv = 0 | estk = -807.694429222407 | ehbond = -357.610532822057 | exstk = -145.857522740786 | ecoaxstk = 0 | edh = 28.6524213927269 | epot = -1247.68141766434 | etot = -953.943861938827
+436100  ekin = 135.336218541536 |  erot = 119.73909277984 | edyn = 255.075311321376 | ebond = 38.0318326884788 | eexcv = 0 | estk = -810.031452525553 | ehbond = -343.931784116129 | exstk = -139.502941765025 | ecoaxstk = 0 | edh = 28.7336530186694 | epot = -1226.70069269956 | etot = -971.625381378183
+436200  ekin = 140.171032116008 |  erot = 130.834912084386 | edyn = 271.005944200394 | ebond = 39.5960165664509 | eexcv = 0 | estk = -824.261656839573 | ehbond = -337.63963886699 | exstk = -142.213906708882 | ecoaxstk = 0 | edh = 28.7443642772963 | epot = -1235.7748215717 | etot = -964.768877371304
+436300  ekin = 130.476427439043 |  erot = 132.438255179417 | edyn = 262.914682618461 | ebond = 40.6681650241374 | eexcv = 0 | estk = -825.111647648364 | ehbond = -332.948097372532 | exstk = -149.732472817019 | ecoaxstk = 0 | edh = 28.8016645716698 | epot = -1238.32238824211 | etot = -975.407705623647
+436400  ekin = 130.027539928574 |  erot = 139.792602689877 | edyn = 269.820142618451 | ebond = 37.8300253993638 | eexcv = 0 | estk = -820.53984146351 | ehbond = -339.048740079549 | exstk = -162.577297225157 | ecoaxstk = 0 | edh = 28.5918838173112 | epot = -1255.74396955154 | etot = -985.92382693309
+436500  ekin = 131.938320832333 |  erot = 128.664062841174 | edyn = 260.602383673506 | ebond = 45.1227470254685 | eexcv = 0 | estk = -818.928048366872 | ehbond = -340.832458074948 | exstk = -150.923136220302 | ecoaxstk = 0 | edh = 28.5498151369038 | epot = -1237.01108049975 | etot = -976.408696826242
+436600  ekin = 116.213729836456 |  erot = 126.146597164023 | edyn = 242.36032700048 | ebond = 41.324527052299 | eexcv = 0 | estk = -833.72781286747 | ehbond = -324.603434320924 | exstk = -141.257402812512 | ecoaxstk = 0 | edh = 28.7984928788227 | epot = -1229.46563006978 | etot = -987.105303069304
+436700  ekin = 125.641599746267 |  erot = 135.948259886512 | edyn = 261.589859632779 | ebond = 40.4633445084752 | eexcv = 0 | estk = -822.977458852173 | ehbond = -339.032959139311 | exstk = -146.594265615747 | ecoaxstk = 0 | edh = 28.7679605513181 | epot = -1239.37337854744 | etot = -977.783518914659
+436800  ekin = 124.907444992745 |  erot = 134.474937917936 | edyn = 259.382382910681 | ebond = 42.209707971174 | eexcv = 0 | estk = -803.893582629789 | ehbond = -333.087439816432 | exstk = -140.265208594035 | ecoaxstk = 0 | edh = 29.0609951219577 | epot = -1205.97552794712 | etot = -946.593145036443
+436900  ekin = 151.279433248175 |  erot = 144.164390685772 | edyn = 295.443823933947 | ebond = 41.1089676042868 | eexcv = 0 | estk = -843.864077514641 | ehbond = -321.741741903644 | exstk = -146.560643951547 | ecoaxstk = 0 | edh = 29.7057213493094 | epot = -1241.35177441624 | etot = -945.907950482288
+437000  ekin = 135.830810389622 |  erot = 131.962351036268 | edyn = 267.79316142589 | ebond = 44.7639300475262 | eexcv = 0 | estk = -825.129367844819 | ehbond = -331.680211437767 | exstk = -146.881816799677 | ecoaxstk = 0 | edh = 29.1362216271544 | epot = -1229.79124440758 | etot = -961.998082981693
+437100  ekin = 141.004526765887 |  erot = 132.142341488948 | edyn = 273.146868254835 | ebond = 40.836072325228 | eexcv = 0 | estk = -803.794052632122 | ehbond = -337.456897477206 | exstk = -143.78900794812 | ecoaxstk = 0 | edh = 28.8409661031992 | epot = -1215.36291962902 | etot = -942.216051374185
+437200  ekin = 128.69744562225 |  erot = 133.977003101871 | edyn = 262.674448724121 | ebond = 44.3456566570257 | eexcv = 0 | estk = -839.197981469619 | ehbond = -325.665962348313 | exstk = -137.853431469153 | ecoaxstk = 0 | edh = 29.0255796142999 | epot = -1229.34613901576 | etot = -966.671690291639
+437300  ekin = 134.500565676818 |  erot = 130.093451857745 | edyn = 264.594017534563 | ebond = 42.2906714140595 | eexcv = 0 | estk = -823.461766972275 | ehbond = -322.073043376721 | exstk = -142.786059419646 | ecoaxstk = 0 | edh = 29.7750745674737 | epot = -1216.25512378711 | etot = -951.661106252547
+437400  ekin = 144.613296578887 |  erot = 127.055340693668 | edyn = 271.668637272554 | ebond = 45.7982343913424 | eexcv = 0 | estk = -829.386232186692 | ehbond = -323.138026162845 | exstk = -141.240171731595 | ecoaxstk = 0 | edh = 29.55118378281 | epot = -1218.41501190698 | etot = -946.746374634425
+437500  ekin = 131.683134420519 |  erot = 130.172077959224 | edyn = 261.855212379743 | ebond = 43.3043416072177 | eexcv = 0 | estk = -812.121445384815 | ehbond = -311.73028193548 | exstk = -139.664775511592 | ecoaxstk = 0 | edh = 29.884309453904 | epot = -1190.32785177077 | etot = -928.472639391022
+437600  ekin = 147.399114886392 |  erot = 135.626182874043 | edyn = 283.025297760435 | ebond = 38.9694129462035 | eexcv = 0 | estk = -832.811002355221 | ehbond = -326.310334574631 | exstk = -145.849775113422 | ecoaxstk = 0 | edh = 29.5400431558237 | epot = -1236.46165594125 | etot = -953.436358180812
+437700  ekin = 121.037957294504 |  erot = 139.083673267793 | edyn = 260.121630562296 | ebond = 42.8474026611749 | eexcv = 0 | estk = -811.423499662633 | ehbond = -336.977914530355 | exstk = -146.784298220417 | ecoaxstk = 0 | edh = 29.0793201944104 | epot = -1223.25898955782 | etot = -963.137358995524
+437800  ekin = 132.13738229675 |  erot = 122.873388071465 | edyn = 255.010770368215 | ebond = 43.180268469288 | eexcv = 0 | estk = -846.109376493114 | ehbond = -332.392724063008 | exstk = -135.887282983657 | ecoaxstk = 0 | edh = 29.6207699679971 | epot = -1241.58834510249 | etot = -986.577574734278
+437900  ekin = 139.838569271335 |  erot = 126.257808778607 | edyn = 266.096378049942 | ebond = 40.853371200554 | eexcv = 0 | estk = -833.326407869863 | ehbond = -334.093569782119 | exstk = -141.176965270085 | ecoaxstk = 0 | edh = 29.5712974163736 | epot = -1238.17227430514 | etot = -972.075896255196
+438000  ekin = 118.77491352753 |  erot = 125.225712810106 | edyn = 244.000626337636 | ebond = 35.616956316947 | eexcv = 0 | estk = -816.10643719854 | ehbond = -324.877733172817 | exstk = -135.521702225675 | ecoaxstk = 0 | edh = 29.6809229092876 | epot = -1211.2079933708 | etot = -967.20736703316
+438100  ekin = 120.524696746987 |  erot = 141.721545554394 | edyn = 262.246242301381 | ebond = 43.8729519712457 | eexcv = 0 | estk = -829.972150072961 | ehbond = -308.934689978708 | exstk = -147.408040643392 | ecoaxstk = 0 | edh = 29.1442314185187 | epot = -1213.2976973053 | etot = -951.051455003916
+438200  ekin = 144.135012369518 |  erot = 141.611233706778 | edyn = 285.746246076296 | ebond = 36.2504962865251 | eexcv = 0 | estk = -836.747843852835 | ehbond = -328.432955453324 | exstk = -152.784431269325 | ecoaxstk = 0 | edh = 28.8000864028403 | epot = -1252.91464788612 | etot = -967.168401809822
+438300  ekin = 135.175603939011 |  erot = 127.569757672232 | edyn = 262.745361611243 | ebond = 37.2382127910354 | eexcv = 0 | estk = -822.453978243031 | ehbond = -336.923414127241 | exstk = -141.308636771946 | ecoaxstk = 0 | edh = 28.6282935286384 | epot = -1234.81952282254 | etot = -972.074161211302
+438400  ekin = 136.27952562665 |  erot = 133.645934101441 | edyn = 269.925459728091 | ebond = 44.6313382123534 | eexcv = 0 | estk = -802.702569089373 | ehbond = -356.645488030704 | exstk = -143.885993048445 | ecoaxstk = 0 | edh = 28.4920423801936 | epot = -1230.11066957598 | etot = -960.185209847884
+438500  ekin = 138.665880554402 |  erot = 130.166850366333 | edyn = 268.832730920735 | ebond = 40.5154382475836 | eexcv = 0 | estk = -829.450085147421 | ehbond = -337.446522450026 | exstk = -151.637459714243 | ecoaxstk = 0 | edh = 28.2524541155777 | epot = -1249.76617494853 | etot = -980.933444027794
+438600  ekin = 128.728713440242 |  erot = 134.191646058073 | edyn = 262.920359498315 | ebond = 42.2688475859796 | eexcv = 0 | estk = -807.340967329102 | ehbond = -336.49991422891 | exstk = -144.393869964582 | ecoaxstk = 0 | edh = 28.3294536104231 | epot = -1217.63645032619 | etot = -954.716090827876
+438700  ekin = 133.762475328476 |  erot = 131.700974986583 | edyn = 265.463450315059 | ebond = 38.8670555558117 | eexcv = 0 | estk = -794.014147077039 | ehbond = -341.131034329172 | exstk = -155.498644087691 | ecoaxstk = 0 | edh = 28.2025604912988 | epot = -1223.57420944679 | etot = -958.110759131733
+438800  ekin = 143.254748507356 |  erot = 141.411504928995 | edyn = 284.666253436351 | ebond = 41.3416135347835 | eexcv = 0 | estk = -808.004711067501 | ehbond = -335.229597176695 | exstk = -146.213806368413 | ecoaxstk = 0 | edh = 28.4848135645827 | epot = -1219.62168751324 | etot = -934.955434076892
+438900  ekin = 137.123956954712 |  erot = 137.082066334893 | edyn = 274.206023289605 | ebond = 37.1691557569547 | eexcv = 0 | estk = -806.559751171927 | ehbond = -350.64900544249 | exstk = -150.311186247774 | ecoaxstk = 0 | edh = 28.6051021670481 | epot = -1241.74568493819 | etot = -967.539661648583
+439000  ekin = 137.232577521761 |  erot = 141.097327742437 | edyn = 278.329905264198 | ebond = 37.741282436307 | eexcv = 0 | estk = -802.765933475365 | ehbond = -341.508948345025 | exstk = -148.236541684353 | ecoaxstk = 0 | edh = 28.5132709631644 | epot = -1226.25687010527 | etot = -947.926964841073
+439100  ekin = 127.797168509598 |  erot = 122.82898227924 | edyn = 250.626150788838 | ebond = 40.2895608355419 | eexcv = 0 | estk = -810.573874787592 | ehbond = -317.199715047935 | exstk = -151.794147430968 | ecoaxstk = 0 | edh = 28.7295461423656 | epot = -1210.54863028859 | etot = -959.92247949975
+439200  ekin = 145.908742487069 |  erot = 120.019302255171 | edyn = 265.92804474224 | ebond = 44.1162651476215 | eexcv = 0 | estk = -793.274444929744 | ehbond = -363.287659278387 | exstk = -151.948506993829 | ecoaxstk = 0 | edh = 28.1728880357466 | epot = -1236.22145801859 | etot = -970.293413276351
+439300  ekin = 143.530664847399 |  erot = 128.564250120571 | edyn = 272.09491496797 | ebond = 36.648459617962 | eexcv = 0 | estk = -801.94386779079 | ehbond = -331.120203570127 | exstk = -159.111052075568 | ecoaxstk = 0 | edh = 27.9037611603047 | epot = -1227.62290265822 | etot = -955.527987690249
+439400  ekin = 119.913668740499 |  erot = 128.491025387219 | edyn = 248.404694127718 | ebond = 35.5487001555658 | eexcv = 0 | estk = -793.634314028661 | ehbond = -349.582311024382 | exstk = -153.791831016245 | ecoaxstk = 0 | edh = 27.7442407061276 | epot = -1233.71551520759 | etot = -985.310821079876
+439500  ekin = 142.52345095613 |  erot = 139.93610753684 | edyn = 282.45955849297 | ebond = 33.9531664203174 | eexcv = 0 | estk = -809.050985067719 | ehbond = -347.370165786273 | exstk = -147.722867443925 | ecoaxstk = 0 | edh = 27.8490093848872 | epot = -1242.34184249271 | etot = -959.882283999743
+439600  ekin = 130.207827285235 |  erot = 132.060442367021 | edyn = 262.268269652256 | ebond = 34.2714359491028 | eexcv = 0 | estk = -829.24209791602 | ehbond = -343.552392114357 | exstk = -149.744359557738 | ecoaxstk = 0 | edh = 28.3473472070042 | epot = -1259.92006643201 | etot = -997.651796779752
+439700  ekin = 135.009641203035 |  erot = 127.52401382715 | edyn = 262.533655030186 | ebond = 39.7123749412021 | eexcv = 0 | estk = -817.982014373944 | ehbond = -345.75564320594 | exstk = -149.616552654209 | ecoaxstk = 0 | edh = 28.2608804560341 | epot = -1245.38095483686 | etot = -982.847299806671
+439800  ekin = 136.782359206289 |  erot = 140.317393571872 | edyn = 277.099752778161 | ebond = 38.5432558529261 | eexcv = 0 | estk = -814.366059444924 | ehbond = -347.736492645315 | exstk = -143.508864626832 | ecoaxstk = 0 | edh = 28.4591158696967 | epot = -1238.60904499445 | etot = -961.509292216287
+439900  ekin = 132.853501643087 |  erot = 143.66227734071 | edyn = 276.515778983798 | ebond = 47.499007068602 | eexcv = 0 | estk = -813.364097676539 | ehbond = -337.469189893969 | exstk = -154.013226076154 | ecoaxstk = 0 | edh = 28.6846837527099 | epot = -1228.66282282535 | etot = -952.147043841554
+440000  ekin = 142.751240917632 |  erot = 136.174849368197 | edyn = 278.926090285828 | ebond = 36.4694702680386 | eexcv = 0 | estk = -819.659451267226 | ehbond = -323.307035661909 | exstk = -146.326279485636 | ecoaxstk = 0 | edh = 28.5197194935344 | epot = -1224.3035766532 | etot = -945.37748636737
+440100  ekin = 147.616732900211 |  erot = 134.845268090182 | edyn = 282.462000990393 | ebond = 39.3680498219994 | eexcv = 0 | estk = -813.539811593652 | ehbond = -320.316053981141 | exstk = -147.716295839317 | ecoaxstk = 0 | edh = 28.4819055912602 | epot = -1213.72220600085 | etot = -931.260205010458
+440200  ekin = 136.281459031996 |  erot = 129.710801605245 | edyn = 265.992260637241 | ebond = 39.606595249867 | eexcv = 0 | estk = -816.791313145532 | ehbond = -324.00130496984 | exstk = -147.856626721007 | ecoaxstk = 0 | edh = 28.4349086037828 | epot = -1220.60774098273 | etot = -954.615480345488
+440300  ekin = 135.748901547577 |  erot = 127.430762239252 | edyn = 263.179663786828 | ebond = 48.0544641557073 | eexcv = 0 | estk = -816.939505996343 | ehbond = -349.239681494244 | exstk = -146.116719242728 | ecoaxstk = 0 | edh = 28.8424557695469 | epot = -1235.39898680806 | etot = -972.219323021233
+440400  ekin = 147.782912153743 |  erot = 142.592933901892 | edyn = 290.375846055635 | ebond = 37.4137053118911 | eexcv = 0 | estk = -818.718929105735 | ehbond = -343.094205397986 | exstk = -144.644964239212 | ecoaxstk = 0 | edh = 28.8077986094748 | epot = -1240.23659482157 | etot = -949.860748765931
+440500  ekin = 136.286761775513 |  erot = 121.494352629734 | edyn = 257.781114405246 | ebond = 45.5766738816355 | eexcv = 0 | estk = -811.930753108123 | ehbond = -343.178227406562 | exstk = -154.42144979287 | ecoaxstk = 0 | edh = 28.3871540197118 | epot = -1235.56660240621 | etot = -977.785488000962
+440600  ekin = 124.749557224684 |  erot = 122.718221461068 | edyn = 247.467778685752 | ebond = 39.0175307676659 | eexcv = 0 | estk = -811.5581082788 | ehbond = -327.695865945485 | exstk = -153.241113029598 | ecoaxstk = 0 | edh = 28.4636134084354 | epot = -1225.01394307778 | etot = -977.54616439203
+440700  ekin = 130.665480111472 |  erot = 130.791280219813 | edyn = 261.456760331285 | ebond = 43.4325137744112 | eexcv = 0 | estk = -823.387610145386 | ehbond = -345.407161276519 | exstk = -143.412291825291 | ecoaxstk = 0 | edh = 28.5143160023003 | epot = -1240.26023347048 | etot = -978.8034731392
+440800  ekin = 130.20661378359 |  erot = 136.697596517004 | edyn = 266.904210300594 | ebond = 37.3441607534704 | eexcv = 0 | estk = -804.99287902006 | ehbond = -324.107098390131 | exstk = -144.578015856965 | ecoaxstk = 0 | edh = 28.6156296799014 | epot = -1207.71820283378 | etot = -940.81399253319
+440900  ekin = 131.927680155271 |  erot = 119.987189988457 | edyn = 251.914870143728 | ebond = 40.6502168438589 | eexcv = 0 | estk = -810.576006825938 | ehbond = -331.11140873808 | exstk = -148.254570044624 | ecoaxstk = 0 | edh = 28.2124386856854 | epot = -1221.0793300791 | etot = -969.16445993537
+441000  ekin = 138.076241055347 |  erot = 131.870465120163 | edyn = 269.94670617551 | ebond = 39.8289400380462 | eexcv = 0 | estk = -832.528903194358 | ehbond = -337.812633551231 | exstk = -141.663951766612 | ecoaxstk = 0 | edh = 28.0315313066826 | epot = -1244.14501716747 | etot = -974.198310991961
+441100  ekin = 136.966089200179 |  erot = 129.826431284755 | edyn = 266.792520484934 | ebond = 33.8037725775271 | eexcv = 0 | estk = -828.882667161534 | ehbond = -315.878477244638 | exstk = -152.336277588415 | ecoaxstk = 0 | edh = 28.0503185907821 | epot = -1235.24333082628 | etot = -968.450810341343
+441200  ekin = 133.074338001541 |  erot = 132.481650264309 | edyn = 265.55598826585 | ebond = 42.0441617281191 | eexcv = 0 | estk = -824.088540582463 | ehbond = -338.649801511699 | exstk = -145.333788419595 | ecoaxstk = 0 | edh = 28.6930064073368 | epot = -1237.3349623783 | etot = -971.778974112451
+441300  ekin = 134.444480075952 |  erot = 145.177819424808 | edyn = 279.62229950076 | ebond = 34.7705528645718 | eexcv = 0 | estk = -828.606621009892 | ehbond = -326.932451661397 | exstk = -154.297310638227 | ecoaxstk = 0 | edh = 28.8680869049628 | epot = -1246.19774353998 | etot = -966.575444039221
+441400  ekin = 135.517843650985 |  erot = 120.923198994908 | edyn = 256.441042645894 | ebond = 44.6530356296645 | eexcv = 0 | estk = -820.358335636136 | ehbond = -334.402890752963 | exstk = -146.432269048933 | ecoaxstk = 0 | edh = 28.4246841041223 | epot = -1228.11577570424 | etot = -971.674733058351
+441500  ekin = 128.791630564339 |  erot = 139.338742613899 | edyn = 268.130373178238 | ebond = 41.8707948914139 | eexcv = 0 | estk = -828.5505634288 | ehbond = -329.14560810006 | exstk = -146.9837968051 | ecoaxstk = 0 | edh = 28.3666078123992 | epot = -1234.44256563015 | etot = -966.312192451908
+441600  ekin = 124.193714964577 |  erot = 132.293616553428 | edyn = 256.487331518005 | ebond = 44.226089144152 | eexcv = 0 | estk = -824.355729164698 | ehbond = -318.322283898399 | exstk = -153.431689834563 | ecoaxstk = 0 | edh = 28.8342455738078 | epot = -1223.0493681797 | etot = -966.562036661695
+441700  ekin = 145.9606808774 |  erot = 127.981894483032 | edyn = 273.942575360432 | ebond = 41.43517834342 | eexcv = 0 | estk = -835.05241277722 | ehbond = -328.662334625454 | exstk = -139.076357012782 | ecoaxstk = 0 | edh = 28.5462735934033 | epot = -1232.80965247863 | etot = -958.8670771182
+441800  ekin = 137.058497131778 |  erot = 118.931446518121 | edyn = 255.989943649899 | ebond = 43.8705311998508 | eexcv = 0 | estk = -826.80712002902 | ehbond = -328.149130676045 | exstk = -144.944382991542 | ecoaxstk = 0 | edh = 28.980150449745 | epot = -1227.04995204701 | etot = -971.060008397112
+441900  ekin = 142.588840585396 |  erot = 125.262343503254 | edyn = 267.851184088651 | ebond = 50.9409522087528 | eexcv = 0 | estk = -819.465670054159 | ehbond = -345.276161443637 | exstk = -140.843038129378 | ecoaxstk = 0 | edh = 29.1877594563664 | epot = -1225.45615796205 | etot = -957.604973873404
+442000  ekin = 135.58648494895 |  erot = 136.547089772195 | edyn = 272.133574721145 | ebond = 53.4152220659126 | eexcv = 0 | estk = -817.279582413269 | ehbond = -355.767190586839 | exstk = -143.105520501586 | ecoaxstk = 0 | edh = 29.1675915614599 | epot = -1233.56947987432 | etot = -961.435905153175
+442100  ekin = 129.140711400178 |  erot = 135.764796168239 | edyn = 264.905507568418 | ebond = 31.1195196858257 | eexcv = 0 | estk = -804.443321805382 | ehbond = -339.104224098884 | exstk = -148.393874047819 | ecoaxstk = 0 | edh = 28.5495131813313 | epot = -1232.27238708493 | etot = -967.36687951651
+442200  ekin = 143.363275716337 |  erot = 139.636816873432 | edyn = 283.000092589769 | ebond = 31.7747977526417 | eexcv = 0 | estk = -823.702875945761 | ehbond = -335.9376803061 | exstk = -142.793813085781 | ecoaxstk = 0 | edh = 28.5652874087035 | epot = -1242.0942841763 | etot = -959.094191586527
+442300  ekin = 141.45068689977 |  erot = 139.594003553907 | edyn = 281.044690453676 | ebond = 45.5392980129241 | eexcv = 0 | estk = -809.539928401302 | ehbond = -352.521009813349 | exstk = -150.391121392848 | ecoaxstk = 0 | edh = 28.247068732201 | epot = -1238.66569286237 | etot = -957.621002408697
+442400  ekin = 152.296474425596 |  erot = 126.455524239966 | edyn = 278.751998665562 | ebond = 51.2199627027259 | eexcv = 0 | estk = -809.442222203278 | ehbond = -349.330708456731 | exstk = -159.848970680259 | ecoaxstk = 0 | edh = 28.3439950962258 | epot = -1239.05794354132 | etot = -960.305944875755
+442500  ekin = 132.001499231666 |  erot = 135.539305617769 | edyn = 267.540804849435 | ebond = 44.2205990459077 | eexcv = 0 | estk = -808.174374780915 | ehbond = -320.913393746346 | exstk = -154.479501764092 | ecoaxstk = 0 | edh = 28.415760267587 | epot = -1210.93091097786 | etot = -943.390106128424
+442600  ekin = 139.407658082594 |  erot = 137.547334526881 | edyn = 276.954992609475 | ebond = 38.5456603709742 | eexcv = 0 | estk = -812.952404247848 | ehbond = -333.242515278648 | exstk = -146.606152115829 | ecoaxstk = 0 | edh = 28.1127635009015 | epot = -1226.14264777045 | etot = -949.187655160975
+442700  ekin = 130.10319001712 |  erot = 138.424679129962 | edyn = 268.527869147082 | ebond = 47.4255230365792 | eexcv = 0 | estk = -793.374004749619 | ehbond = -350.555638437469 | exstk = -154.301889781299 | ecoaxstk = 0 | edh = 28.0017247633591 | epot = -1222.80428516845 | etot = -954.276416021367
+442800  ekin = 134.034027342757 |  erot = 131.146670698807 | edyn = 265.180698041565 | ebond = 41.3560897970681 | eexcv = 0 | estk = -809.63016593478 | ehbond = -334.236336199653 | exstk = -152.64989756655 | ecoaxstk = 0 | edh = 28.1716962519225 | epot = -1226.98861365199 | etot = -961.807915610427
+442900  ekin = 133.383108376706 |  erot = 113.413184035927 | edyn = 246.796292412633 | ebond = 36.9255092595194 | eexcv = 0 | estk = -817.936721007837 | ehbond = -337.99242705884 | exstk = -145.389035947233 | ecoaxstk = 0 | edh = 28.4493286317086 | epot = -1235.94334612268 | etot = -989.147053710048
+443000  ekin = 127.754205668799 |  erot = 142.217640846854 | edyn = 269.971846515652 | ebond = 45.4657345947986 | eexcv = 0 | estk = -798.142184605705 | ehbond = -348.07845433873 | exstk = -152.775153025026 | ecoaxstk = 0 | edh = 28.1833947782791 | epot = -1225.34666259638 | etot = -955.37481608073
+443100  ekin = 121.170257183218 |  erot = 134.729386008821 | edyn = 255.899643192039 | ebond = 45.0075792898594 | eexcv = 0 | estk = -806.48755864589 | ehbond = -349.361880680946 | exstk = -147.994810495747 | ecoaxstk = 0 | edh = 28.9224233181387 | epot = -1229.91424721458 | etot = -974.014604022546
+443200  ekin = 124.644067496397 |  erot = 123.47177534834 | edyn = 248.115842844737 | ebond = 45.760848358811 | eexcv = 0 | estk = -819.884316837371 | ehbond = -345.890948321282 | exstk = -151.450292579434 | ecoaxstk = 0 | edh = 28.846169541874 | epot = -1242.6185398374 | etot = -994.502696992665
+443300  ekin = 137.109081074928 |  erot = 140.436769366422 | edyn = 277.54585044135 | ebond = 42.0120565409284 | eexcv = 0 | estk = -814.844474737919 | ehbond = -336.956014380626 | exstk = -152.267242408223 | ecoaxstk = 0 | edh = 28.8720839633433 | epot = -1233.1835910225 | etot = -955.637740581147
+443400  ekin = 126.303418748863 |  erot = 126.40740986887 | edyn = 252.710828617734 | ebond = 43.0000477231354 | eexcv = 0 | estk = -800.404288144601 | ehbond = -332.40234947167 | exstk = -152.419581088212 | ecoaxstk = 0 | edh = 28.576395101294 | epot = -1213.64977588005 | etot = -960.93894726232
+443500  ekin = 130.906603121593 |  erot = 142.265050294583 | edyn = 273.171653416176 | ebond = 41.3125238244209 | eexcv = 0 | estk = -777.85096781984 | ehbond = -336.927055780332 | exstk = -142.898196894574 | ecoaxstk = 0 | edh = 28.5391935420881 | epot = -1187.82450312824 | etot = -914.652849712061
+443600  ekin = 133.118515928828 |  erot = 150.453343369201 | edyn = 283.57185929803 | ebond = 49.3589908524618 | eexcv = 0 | estk = -803.88890884751 | ehbond = -341.185947349015 | exstk = -141.973643166338 | ecoaxstk = 0 | edh = 28.6145564390886 | epot = -1209.07495207131 | etot = -925.503092773284
+443700  ekin = 142.906831152559 |  erot = 133.504725033472 | edyn = 276.411556186031 | ebond = 41.8441873837628 | eexcv = 0 | estk = -813.869008130989 | ehbond = -330.489611274748 | exstk = -150.757774107703 | ecoaxstk = 0 | edh = 28.493529869335 | epot = -1224.77867626034 | etot = -948.36712007431
+443800  ekin = 122.001851054689 |  erot = 126.159393794411 | edyn = 248.1612448491 | ebond = 38.1824037884371 | eexcv = 0 | estk = -816.601377447132 | ehbond = -328.048185431029 | exstk = -148.128419701582 | ecoaxstk = 0 | edh = 28.5498419200103 | epot = -1226.0457368713 | etot = -977.884492022195
+443900  ekin = 131.521797159387 |  erot = 130.475612162244 | edyn = 261.99740932163 | ebond = 36.7338473992455 | eexcv = 0 | estk = -813.592613856469 | ehbond = -319.340374025731 | exstk = -157.437194090607 | ecoaxstk = 0 | edh = 28.3825987210218 | epot = -1225.25373585254 | etot = -963.256326530909
+444000  ekin = 132.171531868843 |  erot = 132.932205093489 | edyn = 265.103736962333 | ebond = 44.9337024825528 | eexcv = 0 | estk = -824.726302646857 | ehbond = -334.733894248738 | exstk = -142.17583628283 | ecoaxstk = 0 | edh = 28.9458436847807 | epot = -1227.75648701109 | etot = -962.65275004876
+444100  ekin = 146.807971112621 |  erot = 140.255344509778 | edyn = 287.063315622399 | ebond = 46.0884081426001 | eexcv = 0 | estk = -824.130109707512 | ehbond = -332.817008868387 | exstk = -144.439118132683 | ecoaxstk = 0 | edh = 29.0627133184987 | epot = -1226.23511524748 | etot = -939.171799625085
+444200  ekin = 124.461983182208 |  erot = 130.377626365372 | edyn = 254.83960954758 | ebond = 44.0977209165775 | eexcv = 0 | estk = -826.332879580507 | ehbond = -328.614235393404 | exstk = -138.099462405866 | ecoaxstk = 0 | edh = 29.4189723265517 | epot = -1219.52988413665 | etot = -964.690274589068
+444300  ekin = 131.599700899263 |  erot = 145.90609009879 | edyn = 277.505790998053 | ebond = 53.3901404651422 | eexcv = 0 | estk = -831.388202277035 | ehbond = -336.24300665674 | exstk = -146.006288046419 | ecoaxstk = 0 | edh = 29.3549729884578 | epot = -1230.89238352659 | etot = -953.386592528541
+444400  ekin = 124.706855967304 |  erot = 140.036480940776 | edyn = 264.743336908079 | ebond = 44.7529984468104 | eexcv = 0 | estk = -822.975857444391 | ehbond = -326.152582077624 | exstk = -142.994990016252 | ecoaxstk = 0 | edh = 29.6565888457818 | epot = -1217.71384224567 | etot = -952.970505337595
+444500  ekin = 144.196877130711 |  erot = 139.859685540771 | edyn = 284.056562671482 | ebond = 54.6170145928177 | eexcv = 0 | estk = -831.219332900446 | ehbond = -311.402308533601 | exstk = -147.806241556007 | ecoaxstk = 0 | edh = 30.0638695379186 | epot = -1205.74699885932 | etot = -921.690436187836
+444600  ekin = 140.331810977375 |  erot = 134.125715407826 | edyn = 274.457526385201 | ebond = 58.0118280872842 | eexcv = 0 | estk = -814.174511431719 | ehbond = -323.62176409169 | exstk = -145.340585679181 | ecoaxstk = 0 | edh = 29.5081871320807 | epot = -1195.61684598322 | etot = -921.159319598024
+444700  ekin = 148.29306950841 |  erot = 131.414753341304 | edyn = 279.707822849714 | ebond = 42.2229885178503 | eexcv = 0 | estk = -821.067120342986 | ehbond = -332.182445250778 | exstk = -151.500119830369 | ecoaxstk = 0 | edh = 29.1886739065327 | epot = -1233.33802299975 | etot = -953.630200150037
+444800  ekin = 147.363419764544 |  erot = 127.918043565734 | edyn = 275.281463330278 | ebond = 42.289930067263 | eexcv = 0 | estk = -829.961005594062 | ehbond = -327.883550210885 | exstk = -146.805069188976 | ecoaxstk = 0 | edh = 29.5026644820635 | epot = -1232.8570304446 | etot = -957.575567114319
+444900  ekin = 134.389975915422 |  erot = 126.929425357002 | edyn = 261.319401272424 | ebond = 48.3271463211608 | eexcv = 0 | estk = -832.133141449478 | ehbond = -322.26101025181 | exstk = -140.496009774455 | ecoaxstk = 0 | edh = 29.6136196653047 | epot = -1216.94939548928 | etot = -955.629994216853
+445000  ekin = 132.554022316376 |  erot = 123.158828677393 | edyn = 255.712850993768 | ebond = 42.5485496284908 | eexcv = 0 | estk = -819.360084192921 | ehbond = -342.863044828577 | exstk = -144.626003789558 | ecoaxstk = 0 | edh = 28.8799247104259 | epot = -1235.42065847214 | etot = -979.70780747837
+445100  ekin = 124.348248953168 |  erot = 126.282644123428 | edyn = 250.630893076596 | ebond = 39.5517194980116 | eexcv = 0 | estk = -820.804117526588 | ehbond = -347.745279738244 | exstk = -145.602030779193 | ecoaxstk = 0 | edh = 28.9115216900324 | epot = -1245.68818685598 | etot = -995.057293779384
+445200  ekin = 129.62793246742 |  erot = 135.633386283162 | edyn = 265.261318750582 | ebond = 41.169940468851 | eexcv = 0 | estk = -807.152557277916 | ehbond = -332.848092748897 | exstk = -151.960493264124 | ecoaxstk = 0 | edh = 29.0815128378152 | epot = -1221.70968998427 | etot = -956.448371233689
+445300  ekin = 135.204641311128 |  erot = 123.008195363947 | edyn = 258.212836675076 | ebond = 38.6842421429729 | eexcv = 0 | estk = -785.778611038484 | ehbond = -343.786386760754 | exstk = -139.189289651538 | ecoaxstk = 0 | edh = 29.5105353294101 | epot = -1200.55950997839 | etot = -942.346673303318
+445400  ekin = 135.248442325044 |  erot = 145.586361849845 | edyn = 280.834804174889 | ebond = 33.993923277497 | eexcv = 0 | estk = -818.938237777376 | ehbond = -332.451066924913 | exstk = -141.254616278148 | ecoaxstk = 0 | edh = 29.2278447217843 | epot = -1229.42215298116 | etot = -948.587348806266
+445500  ekin = 134.204123516495 |  erot = 129.9177705761 | edyn = 264.121894092595 | ebond = 38.264121065689 | eexcv = 0 | estk = -809.670713119506 | ehbond = -338.49027884034 | exstk = -139.507362684514 | ecoaxstk = 0 | edh = 28.6017702793414 | epot = -1220.80246329933 | etot = -956.680569206736
+445600  ekin = 136.765001137708 |  erot = 124.764852877776 | edyn = 261.529854015484 | ebond = 46.2052748460845 | eexcv = 0 | estk = -817.282755701112 | ehbond = -347.775541207023 | exstk = -136.17590996429 | ecoaxstk = 0 | edh = 28.9864235779476 | epot = -1226.04250844839 | etot = -964.51265443291
+445700  ekin = 133.476483489269 |  erot = 144.070572429604 | edyn = 277.547055918874 | ebond = 51.2538104698042 | eexcv = 0 | estk = -823.235927358832 | ehbond = -323.578478891903 | exstk = -148.550610568027 | ecoaxstk = 0 | edh = 29.5499331090239 | epot = -1214.56127323993 | etot = -937.01421732106
+445800  ekin = 137.387988743568 |  erot = 140.487838445689 | edyn = 277.875827189257 | ebond = 45.9564781657902 | eexcv = 0 | estk = -803.564580803126 | ehbond = -343.190770862681 | exstk = -142.322525117499 | ecoaxstk = 0 | edh = 29.7836305464396 | epot = -1213.33776807108 | etot = -935.461940881818
+445900  ekin = 152.905597656229 |  erot = 135.764239419617 | edyn = 288.669837075846 | ebond = 46.4704669765849 | eexcv = 0 | estk = -806.034053969514 | ehbond = -346.401019123931 | exstk = -145.728237188496 | ecoaxstk = 0 | edh = 29.7289694310871 | epot = -1221.96387387427 | etot = -933.294036798422
+446000  ekin = 143.971430673509 |  erot = 138.026140488575 | edyn = 281.997571162084 | ebond = 47.7164419496058 | eexcv = 0 | estk = -818.566479544049 | ehbond = -341.256823254972 | exstk = -139.16174509026 | ecoaxstk = 0 | edh = 29.5159220570844 | epot = -1221.75268388259 | etot = -939.755112720508
+446100  ekin = 138.758927586507 |  erot = 128.783062808744 | edyn = 267.541990395251 | ebond = 40.7296078945236 | eexcv = 0 | estk = -811.37039406437 | ehbond = -328.529035784455 | exstk = -146.424550524156 | ecoaxstk = 0 | edh = 28.9502805048695 | epot = -1216.64409197359 | etot = -949.102101578338
+446200  ekin = 137.960404113804 |  erot = 123.431560993878 | edyn = 261.391965107682 | ebond = 42.0730073447105 | eexcv = 0 | estk = -798.394629444394 | ehbond = -349.580358780684 | exstk = -155.978991522781 | ecoaxstk = 0 | edh = 28.2238604478064 | epot = -1233.65711195534 | etot = -972.26514684766
+446300  ekin = 129.968356808337 |  erot = 128.510476760509 | edyn = 258.478833568846 | ebond = 38.0267186563511 | eexcv = 0 | estk = -811.971230785422 | ehbond = -343.558950605527 | exstk = -151.016149712685 | ecoaxstk = 0 | edh = 28.7998099075467 | epot = -1239.71980253974 | etot = -981.24096897089
+446400  ekin = 144.043361965445 |  erot = 126.988737889465 | edyn = 271.03209985491 | ebond = 37.7035083598671 | eexcv = 0 | estk = -814.617047111829 | ehbond = -324.614687023448 | exstk = -150.203542459532 | ecoaxstk = 0 | edh = 28.398831001239 | epot = -1223.3329372337 | etot = -952.300837378793
+446500  ekin = 139.817315914747 |  erot = 126.36634071695 | edyn = 266.183656631697 | ebond = 33.7811546979846 | eexcv = 0 | estk = -798.832561187693 | ehbond = -324.162875861468 | exstk = -157.630940694832 | ecoaxstk = 0 | edh = 28.2538121461702 | epot = -1218.59141089984 | etot = -952.407754268141
+446600  ekin = 136.308414795014 |  erot = 135.875976320756 | edyn = 272.18439111577 | ebond = 36.1058382152616 | eexcv = 0 | estk = -811.498142957154 | ehbond = -342.526975478737 | exstk = -150.731383809139 | ecoaxstk = 0 | edh = 28.1100565839403 | epot = -1240.54060744583 | etot = -968.356216330058
+446700  ekin = 125.785533264485 |  erot = 127.550863228272 | edyn = 253.336396492756 | ebond = 52.6847558336994 | eexcv = 0 | estk = -816.098299047845 | ehbond = -334.3390780298 | exstk = -148.886823220981 | ecoaxstk = 0 | edh = 27.8244762781086 | epot = -1218.81496818682 | etot = -965.478571694061
+446800  ekin = 130.707754696562 |  erot = 139.210366268345 | edyn = 269.918120964907 | ebond = 51.3845074373797 | eexcv = 0 | estk = -802.377063430403 | ehbond = -346.590308904068 | exstk = -158.050079510128 | ecoaxstk = 0 | edh = 27.9519892326807 | epot = -1227.68095517454 | etot = -957.762834209632
+446900  ekin = 138.35838119856 |  erot = 136.552529276425 | edyn = 274.910910474985 | ebond = 45.5465507755176 | eexcv = 0 | estk = -788.272925804976 | ehbond = -356.577894514229 | exstk = -149.261291697212 | ecoaxstk = 0 | edh = 28.4987011799872 | epot = -1220.06686006091 | etot = -945.155949585927
+447000  ekin = 143.177917447508 |  erot = 144.377498012978 | edyn = 287.555415460486 | ebond = 39.9652389201656 | eexcv = 0 | estk = -810.67257967832 | ehbond = -340.056442325458 | exstk = -153.936121007497 | ecoaxstk = 0 | edh = 28.4812201257197 | epot = -1236.21868396539 | etot = -948.663268504904
+447100  ekin = 130.334613144337 |  erot = 123.918969127501 | edyn = 254.253582271838 | ebond = 40.2925575007921 | eexcv = 0 | estk = -791.902325055531 | ehbond = -354.723706393397 | exstk = -150.783102727345 | ecoaxstk = 0 | edh = 28.384553734747 | epot = -1228.73202294073 | etot = -974.478440668897
+447200  ekin = 129.872216758589 |  erot = 123.185757888312 | edyn = 253.057974646901 | ebond = 42.7888496189855 | eexcv = 0 | estk = -833.359207073687 | ehbond = -346.590927180531 | exstk = -153.142217916765 | ecoaxstk = 0 | edh = 28.8197131438161 | epot = -1261.48378940818 | etot = -1008.42581476128
+447300  ekin = 121.28280545491 |  erot = 127.288700791125 | edyn = 248.571506246035 | ebond = 41.331799769533 | eexcv = 0 | estk = -824.491913198513 | ehbond = -336.739418002385 | exstk = -138.39711572119 | ecoaxstk = 0 | edh = 29.4910399928001 | epot = -1228.80560715976 | etot = -980.23410091372
+447400  ekin = 121.750285472362 |  erot = 149.44360392233 | edyn = 271.193889394692 | ebond = 42.0583183308151 | eexcv = 0.010091441279015 | estk = -794.133311060045 | ehbond = -348.882633382865 | exstk = -140.565582259527 | ecoaxstk = 0 | edh = 29.0645020974713 | epot = -1212.44861483287 | etot = -941.25472543818
+447500  ekin = 129.532596118997 |  erot = 132.443052510571 | edyn = 261.975648629568 | ebond = 41.3508399515908 | eexcv = 0 | estk = -818.432935228393 | ehbond = -328.217297167111 | exstk = -146.843361297199 | ecoaxstk = 0 | edh = 29.3031337461246 | epot = -1222.83961999499 | etot = -960.86397136542
+447600  ekin = 117.125893021892 |  erot = 141.957944600211 | edyn = 259.083837622104 | ebond = 43.7117777365735 | eexcv = 0 | estk = -817.72847774349 | ehbond = -346.451694087882 | exstk = -133.30636450941 | ecoaxstk = 0 | edh = 29.6214340407245 | epot = -1224.15332456348 | etot = -965.069486941381
+447700  ekin = 123.904515127927 |  erot = 129.448110756455 | edyn = 253.352625884382 | ebond = 30.8770168623549 | eexcv = 0.273945177728594 | estk = -828.648371858772 | ehbond = -321.748505257721 | exstk = -152.128572508677 | ecoaxstk = 0 | edh = 29.4453894822254 | epot = -1241.92909810286 | etot = -988.576472218479
+447800  ekin = 138.908312179474 |  erot = 120.327058215497 | edyn = 259.235370394971 | ebond = 51.9364683063341 | eexcv = 0 | estk = -816.869527026488 | ehbond = -348.64013133908 | exstk = -155.634165228821 | ecoaxstk = 0 | edh = 29.0099498682495 | epot = -1240.1974054198 | etot = -980.962035024834
+447900  ekin = 144.10856077335 |  erot = 128.210595688112 | edyn = 272.319156461462 | ebond = 37.3352628369138 | eexcv = 0 | estk = -837.241995586652 | ehbond = -344.401475582208 | exstk = -150.037211772329 | ecoaxstk = 0 | edh = 29.2126041654692 | epot = -1265.13281593881 | etot = -992.813659477344
+448000  ekin = 119.807577793555 |  erot = 149.27629626204 | edyn = 269.083874055595 | ebond = 43.1324802601236 | eexcv = 0 | estk = -811.903139237957 | ehbond = -353.28137837677 | exstk = -146.271573364017 | ecoaxstk = 0 | edh = 28.2138793045681 | epot = -1240.10973141405 | etot = -971.025857358457
+448100  ekin = 127.169958484693 |  erot = 144.574112750543 | edyn = 271.744071235237 | ebond = 36.8140622748421 | eexcv = 0 | estk = -826.042740066088 | ehbond = -326.170688603014 | exstk = -146.148104968314 | ecoaxstk = 0 | edh = 28.1077949128706 | epot = -1233.4396764497 | etot = -961.695605214467
+448200  ekin = 137.927439705487 |  erot = 126.647113388755 | edyn = 264.574553094242 | ebond = 43.6259652398453 | eexcv = 0 | estk = -831.625502126316 | ehbond = -327.940885917063 | exstk = -146.659839962231 | ecoaxstk = 0 | edh = 28.5373731107466 | epot = -1234.06288965502 | etot = -969.488336560777
+448300  ekin = 136.808219440806 |  erot = 124.588755400051 | edyn = 261.396974840857 | ebond = 38.8796934039429 | eexcv = 0 | estk = -819.910714680369 | ehbond = -344.412856612179 | exstk = -153.970945205018 | ecoaxstk = 0 | edh = 28.2901042543375 | epot = -1251.12471883929 | etot = -989.727743998429
+448400  ekin = 122.726482839639 |  erot = 132.526982257313 | edyn = 255.253465096952 | ebond = 39.1213265609434 | eexcv = 0 | estk = -819.372099571938 | ehbond = -343.372097884348 | exstk = -146.426468507105 | ecoaxstk = 0 | edh = 28.4319826548694 | epot = -1241.61735674758 | etot = -986.363891650627
+448500  ekin = 132.924155387465 |  erot = 135.867270408334 | edyn = 268.791425795799 | ebond = 41.6185129619415 | eexcv = 0 | estk = -816.404593717323 | ehbond = -344.611438211492 | exstk = -148.448563215469 | ecoaxstk = 0 | edh = 28.7066550054608 | epot = -1239.13942717688 | etot = -970.348001381083
+448600  ekin = 139.40993783681 |  erot = 132.501422296907 | edyn = 271.911360133718 | ebond = 37.4205551888777 | eexcv = 0 | estk = -819.815900458826 | ehbond = -337.640750257238 | exstk = -148.525304347476 | ecoaxstk = 0 | edh = 28.6577945652946 | epot = -1239.90360530937 | etot = -967.99224517565
+448700  ekin = 134.49247204342 |  erot = 119.439528282401 | edyn = 253.932000325821 | ebond = 40.6939525734555 | eexcv = 0 | estk = -827.749264481263 | ehbond = -328.901596495764 | exstk = -142.571265654082 | ecoaxstk = 0 | edh = 28.5819894149017 | epot = -1229.94618464275 | etot = -976.01418431693
+448800  ekin = 141.933494155854 |  erot = 127.838340447251 | edyn = 269.771834603105 | ebond = 45.4918535891191 | eexcv = 0 | estk = -821.853499194174 | ehbond = -334.726083559773 | exstk = -154.1500302039 | ecoaxstk = 0 | edh = 28.7734273311841 | epot = -1236.46433203754 | etot = -966.69249743444
+448900  ekin = 127.818119982639 |  erot = 127.738218952745 | edyn = 255.556338935384 | ebond = 42.7909528500638 | eexcv = 0 | estk = -816.394856191871 | ehbond = -328.409144512384 | exstk = -140.527451727513 | ecoaxstk = 0 | edh = 29.2943480548901 | epot = -1213.24615152681 | etot = -957.68981259143
+449000  ekin = 136.866730741428 |  erot = 129.089688704946 | edyn = 265.956419446373 | ebond = 42.7191386393597 | eexcv = 0 | estk = -828.762004819141 | ehbond = -316.889717324099 | exstk = -140.501542289771 | ecoaxstk = 0 | edh = 28.9536094015761 | epot = -1214.48051639208 | etot = -948.524096945702
+449100  ekin = 152.755741056699 |  erot = 133.639294318835 | edyn = 286.395035375534 | ebond = 46.8886384554753 | eexcv = 0 | estk = -822.282616005594 | ehbond = -335.651767473539 | exstk = -152.477040220153 | ecoaxstk = 0 | edh = 28.3101212692949 | epot = -1235.21266397452 | etot = -948.817628598982
+449200  ekin = 128.172187820162 |  erot = 130.241443730366 | edyn = 258.413631550529 | ebond = 49.8411538391822 | eexcv = 0 | estk = -833.931609319392 | ehbond = -328.551674099024 | exstk = -145.999725224209 | ecoaxstk = 0 | edh = 28.5300576210338 | epot = -1230.11179718241 | etot = -971.69816563188
+449300  ekin = 129.268763382834 |  erot = 126.804048683109 | edyn = 256.072812065944 | ebond = 46.2418523095696 | eexcv = 0 | estk = -820.052733977131 | ehbond = -326.361698060864 | exstk = -140.132860010924 | ecoaxstk = 0 | edh = 28.743311297078 | epot = -1211.56212844227 | etot = -955.489316376327
+449400  ekin = 133.694304001707 |  erot = 117.443910298506 | edyn = 251.138214300213 | ebond = 35.3684392903211 | eexcv = 0 | estk = -803.628489657815 | ehbond = -319.241153811047 | exstk = -158.07691986984 | ecoaxstk = 0 | edh = 28.6729781851392 | epot = -1216.90514586324 | etot = -965.766931563028
+449500  ekin = 136.743059361359 |  erot = 142.209715372581 | edyn = 278.95277473394 | ebond = 39.0244255811101 | eexcv = 0 | estk = -824.740575382862 | ehbond = -334.470218690373 | exstk = -140.617193379791 | ecoaxstk = 0 | edh = 29.2351386054252 | epot = -1231.56842326649 | etot = -952.615648532552
+449600  ekin = 125.67904938631 |  erot = 127.063267589396 | edyn = 252.742316975706 | ebond = 37.4651761070907 | eexcv = 0 | estk = -829.36346864658 | ehbond = -334.734599088968 | exstk = -148.971565843882 | ecoaxstk = 0 | edh = 28.7404249640546 | epot = -1246.86403250829 | etot = -994.121715532579
+449700  ekin = 126.517043649761 |  erot = 120.79359938657 | edyn = 247.310643036331 | ebond = 46.8970916765846 | eexcv = 0 | estk = -818.354387604787 | ehbond = -342.442643500296 | exstk = -144.317813903918 | ecoaxstk = 0 | edh = 28.66294480374 | epot = -1229.55480852868 | etot = -982.244165492346
+449800  ekin = 118.686691168649 |  erot = 138.451214828511 | edyn = 257.13790599716 | ebond = 44.7464625779771 | eexcv = 0 | estk = -833.598807895704 | ehbond = -329.704136564463 | exstk = -150.954234511113 | ecoaxstk = 0 | edh = 28.7033908813992 | epot = -1240.8073255119 | etot = -983.669419514744
+449900  ekin = 131.442470793453 |  erot = 121.819226780928 | edyn = 253.261697574381 | ebond = 43.151446746164 | eexcv = 0 | estk = -842.889494600734 | ehbond = -341.48860256684 | exstk = -145.599729039735 | ecoaxstk = 0 | edh = 29.2019051321417 | epot = -1257.624474329 | etot = -1004.36277675462
+450000  ekin = 126.912391204741 |  erot = 128.598963614253 | edyn = 255.511354818995 | ebond = 41.4854203252723 | eexcv = 0 | estk = -832.43234940446 | ehbond = -333.901609575107 | exstk = -147.668943613603 | ecoaxstk = 0 | edh = 29.725942703877 | epot = -1242.79153956402 | etot = -987.280184745026
+450100  ekin = 142.621123302357 |  erot = 126.141921549888 | edyn = 268.763044852245 | ebond = 36.9559182865399 | eexcv = 0 | estk = -824.263422361589 | ehbond = -322.65259563423 | exstk = -151.533544707989 | ecoaxstk = 0 | edh = 29.3734053869749 | epot = -1232.12023903029 | etot = -963.357194178049
+450200  ekin = 131.96016913593 |  erot = 132.220889620297 | edyn = 264.181058756226 | ebond = 32.4962012103121 | eexcv = 0 | estk = -814.183380708825 | ehbond = -331.802126877202 | exstk = -148.941777641279 | ecoaxstk = 0 | edh = 29.0063315922693 | epot = -1233.42475242472 | etot = -969.243693668498
+450300  ekin = 125.546491596419 |  erot = 120.893411019102 | edyn = 246.43990261552 | ebond = 37.1817024291111 | eexcv = 0 | estk = -811.976390862505 | ehbond = -330.111008930183 | exstk = -149.4709526378 | ecoaxstk = 0 | edh = 28.7005893712213 | epot = -1225.67606063016 | etot = -979.236158014636
+450400  ekin = 135.475557368785 |  erot = 141.3962584623 | edyn = 276.871815831086 | ebond = 38.4104020670401 | eexcv = 0 | estk = -830.142781294091 | ehbond = -325.473770290437 | exstk = -147.884446345062 | ecoaxstk = 0 | edh = 28.4422033387502 | epot = -1236.6483925238 | etot = -959.776576692714
+450500  ekin = 133.95874069816 |  erot = 136.900998458615 | edyn = 270.859739156775 | ebond = 37.436358731127 | eexcv = 0 | estk = -827.968136176876 | ehbond = -329.60471291925 | exstk = -140.087619931774 | ecoaxstk = 0 | edh = 29.3890800508462 | epot = -1230.83503024593 | etot = -959.975291089152
+450600  ekin = 137.397629288948 |  erot = 131.119378078717 | edyn = 268.517007367665 | ebond = 34.0795976879123 | eexcv = 0 | estk = -823.726132379486 | ehbond = -335.054302956017 | exstk = -150.125187885718 | ecoaxstk = 0 | edh = 28.6082362233845 | epot = -1246.21778930992 | etot = -977.700781942259
+450700  ekin = 126.980216888362 |  erot = 137.099287060916 | edyn = 264.079503949278 | ebond = 34.8687683623747 | eexcv = 0 | estk = -819.392093783564 | ehbond = -345.055696038183 | exstk = -143.241503569202 | ecoaxstk = 0 | edh = 28.8366704696194 | epot = -1243.98385455896 | etot = -979.904350609677
+450800  ekin = 130.714454369188 |  erot = 152.001199821966 | edyn = 282.715654191154 | ebond = 45.2392472870369 | eexcv = 0 | estk = -836.848677119835 | ehbond = -341.811990806824 | exstk = -134.645854566829 | ecoaxstk = 0 | edh = 28.7114005069723 | epot = -1239.35587469948 | etot = -956.640220508324
+450900  ekin = 124.824091835843 |  erot = 125.258336611192 | edyn = 250.082428447036 | ebond = 42.2077716833443 | eexcv = 0 | estk = -832.089357320554 | ehbond = -317.159099448836 | exstk = -147.047778000678 | ecoaxstk = 0 | edh = 28.6680146723177 | epot = -1225.42044841441 | etot = -975.33801996737
+451000  ekin = 115.194161692388 |  erot = 121.799286324884 | edyn = 236.993448017272 | ebond = 40.775157474201 | eexcv = 0 | estk = -811.463783570493 | ehbond = -342.352177927146 | exstk = -150.543073921174 | ecoaxstk = 0 | edh = 28.6246448085498 | epot = -1234.95923313606 | etot = -997.96578511879
+451100  ekin = 114.94414764912 |  erot = 118.00827638133 | edyn = 232.952424030451 | ebond = 39.9216540760027 | eexcv = 0 | estk = -817.536311046073 | ehbond = -345.339631092554 | exstk = -148.323778675218 | ecoaxstk = 0 | edh = 28.5178329398746 | epot = -1242.76023379797 | etot = -1009.80780976752
+451200  ekin = 125.698187338076 |  erot = 131.423685278206 | edyn = 257.121872616283 | ebond = 39.1382653558573 | eexcv = 0 | estk = -832.133807023729 | ehbond = -332.988020138752 | exstk = -154.077841388866 | ecoaxstk = 0 | edh = 28.3936822027843 | epot = -1251.66772099271 | etot = -994.545848376423
+451300  ekin = 114.419760982222 |  erot = 124.836868752641 | edyn = 239.256629734864 | ebond = 39.3485737500127 | eexcv = 0 | estk = -815.221672415822 | ehbond = -346.294927310503 | exstk = -148.852878370269 | ecoaxstk = 0 | edh = 28.4113695490903 | epot = -1242.60953479749 | etot = -1003.35290506263
+451400  ekin = 118.170601559022 |  erot = 137.62033711438 | edyn = 255.790938673402 | ebond = 35.8113840539642 | eexcv = 0 | estk = -808.618958349341 | ehbond = -346.337925029118 | exstk = -146.835413523981 | ecoaxstk = 0 | edh = 28.7941833136362 | epot = -1237.18672953484 | etot = -981.395790861437
+451500  ekin = 136.831038074519 |  erot = 126.218533910892 | edyn = 263.04957198541 | ebond = 40.9768744085855 | eexcv = 0 | estk = -819.717933153446 | ehbond = -341.610138892383 | exstk = -150.784088075056 | ecoaxstk = 0 | edh = 28.8522218267119 | epot = -1242.28306388559 | etot = -979.233491900177
+451600  ekin = 146.587200820104 |  erot = 138.894117849208 | edyn = 285.481318669311 | ebond = 40.8970684093733 | eexcv = 0 | estk = -833.883541530392 | ehbond = -329.935767543012 | exstk = -147.465926204072 | ecoaxstk = 0 | edh = 29.2141745456447 | epot = -1241.17399232246 | etot = -955.692673653147
+451700  ekin = 133.448199359955 |  erot = 129.186017936887 | edyn = 262.634217296842 | ebond = 40.2624102315168 | eexcv = 0 | estk = -823.163888905909 | ehbond = -351.590725093495 | exstk = -145.765768603518 | ecoaxstk = 0 | edh = 29.249909808862 | epot = -1251.00806256254 | etot = -988.373845265701
+451800  ekin = 147.987502548502 |  erot = 133.970628679297 | edyn = 281.9581312278 | ebond = 39.4660360513621 | eexcv = 0 | estk = -834.28870629413 | ehbond = -329.261867939141 | exstk = -145.492889451196 | ecoaxstk = 0 | edh = 29.0207284097558 | epot = -1240.55669922335 | etot = -958.598567995549
+451900  ekin = 123.786498789866 |  erot = 119.561890075501 | edyn = 243.348388865367 | ebond = 39.1087804178792 | eexcv = 0 | estk = -824.861917501874 | ehbond = -320.509201939529 | exstk = -144.45944599919 | ecoaxstk = 0 | edh = 29.2609003030456 | epot = -1221.46088471967 | etot = -978.112495854301
+452000  ekin = 135.029003550015 |  erot = 131.884310527087 | edyn = 266.913314077102 | ebond = 48.4575505736383 | eexcv = 0 | estk = -830.881009902655 | ehbond = -336.294414657813 | exstk = -146.017433574238 | ecoaxstk = 0 | edh = 28.9155577678818 | epot = -1235.81974979319 | etot = -968.906435716083
+452100  ekin = 126.531037021252 |  erot = 121.139252738672 | edyn = 247.670289759923 | ebond = 46.1956668568833 | eexcv = 0 | estk = -821.089431018314 | ehbond = -313.549609317163 | exstk = -138.597864701061 | ecoaxstk = 0 | edh = 29.3188681742353 | epot = -1197.72237000542 | etot = -950.052080245496
+452200  ekin = 137.935464430181 |  erot = 130.355017681939 | edyn = 268.29048211212 | ebond = 38.8417612721482 | eexcv = 0 | estk = -824.296266731772 | ehbond = -334.676998649077 | exstk = -137.143270464683 | ecoaxstk = 0 | edh = 29.0762097111495 | epot = -1228.19856486223 | etot = -959.908082750115
+452300  ekin = 125.365547274726 |  erot = 137.943788084918 | edyn = 263.309335359645 | ebond = 46.0566430098396 | eexcv = 0 | estk = -825.891924157818 | ehbond = -347.291878678675 | exstk = -142.928356196857 | ecoaxstk = 0 | edh = 28.8423172477908 | epot = -1241.21319877572 | etot = -977.903863416075
+452400  ekin = 141.21205964008 |  erot = 118.234507407162 | edyn = 259.446567047242 | ebond = 41.5094380937236 | eexcv = 0 | estk = -827.639010664386 | ehbond = -333.708309651698 | exstk = -148.587352417308 | ecoaxstk = 0 | edh = 28.7053547637752 | epot = -1239.71987987589 | etot = -980.273312828652
+452500  ekin = 126.403106897613 |  erot = 129.767626010388 | edyn = 256.170732908001 | ebond = 44.0966493623765 | eexcv = 0 | estk = -825.636199122504 | ehbond = -333.31726416251 | exstk = -153.134475959583 | ecoaxstk = 0 | edh = 28.4309645701845 | epot = -1239.56032531204 | etot = -983.389592404036
+452600  ekin = 133.124736479437 |  erot = 144.10268693076 | edyn = 277.227423410197 | ebond = 39.4454663487351 | eexcv = 0 | estk = -826.334778028235 | ehbond = -317.497020897439 | exstk = -151.190525962774 | ecoaxstk = 0 | edh = 28.9069508649938 | epot = -1226.66990767472 | etot = -949.442484264522
+452700  ekin = 134.300983815799 |  erot = 148.294694359549 | edyn = 282.595678175348 | ebond = 36.4813265334391 | eexcv = 0 | estk = -801.612889281599 | ehbond = -350.48741419267 | exstk = -159.831629635008 | ecoaxstk = 0 | edh = 28.3983715135983 | epot = -1247.05223506224 | etot = -964.456556886893
+452800  ekin = 130.505889114463 |  erot = 119.555233738878 | edyn = 250.061122853341 | ebond = 41.4784288870859 | eexcv = 0 | estk = -809.742258658782 | ehbond = -339.935017814331 | exstk = -150.766823388617 | ecoaxstk = 0 | edh = 28.0498100855758 | epot = -1230.91586088907 | etot = -980.854738035727
+452900  ekin = 127.070351514579 |  erot = 127.683390330748 | edyn = 254.753741845327 | ebond = 44.954189561142 | eexcv = 0 | estk = -804.815288772233 | ehbond = -339.193437512908 | exstk = -146.017176941454 | ecoaxstk = 0 | edh = 27.9423883182041 | epot = -1217.12932534725 | etot = -962.375583501922
+453000  ekin = 132.304903610881 |  erot = 134.107368642862 | edyn = 266.412272253743 | ebond = 41.7006378320305 | eexcv = 0 | estk = -824.512166134971 | ehbond = -333.060650546364 | exstk = -148.624497696558 | ecoaxstk = 0 | edh = 28.4803032458145 | epot = -1236.01637330005 | etot = -969.604101046306
+453100  ekin = 134.641261331541 |  erot = 123.377628572466 | edyn = 258.018889904007 | ebond = 41.3161496517002 | eexcv = 0 | estk = -829.356815591807 | ehbond = -337.873043295629 | exstk = -148.18988914059 | ecoaxstk = 0 | edh = 28.8805009655181 | epot = -1245.22309741081 | etot = -987.204207506801
+453200  ekin = 125.514601251526 |  erot = 121.773141350559 | edyn = 247.287742602085 | ebond = 42.9335112921807 | eexcv = 0 | estk = -810.709366874711 | ehbond = -337.893905200736 | exstk = -151.778557863168 | ecoaxstk = 0 | edh = 28.8795464401512 | epot = -1228.56877220628 | etot = -981.281029604199
+453300  ekin = 136.039016577734 |  erot = 143.999511505796 | edyn = 280.03852808353 | ebond = 45.1759948724338 | eexcv = 0 | estk = -824.501803552263 | ehbond = -336.456002187682 | exstk = -137.572108554231 | ecoaxstk = 0 | edh = 29.3155054158366 | epot = -1224.03841400591 | etot = -943.999885922376
+453400  ekin = 131.988422160964 |  erot = 127.746399920508 | edyn = 259.734822081473 | ebond = 41.6968055266716 | eexcv = 0 | estk = -804.254380830067 | ehbond = -331.097020359162 | exstk = -139.382134079571 | ecoaxstk = 0 | edh = 29.6515210501554 | epot = -1203.38520869197 | etot = -943.6503866105
+453500  ekin = 143.524159793428 |  erot = 126.2588526589 | edyn = 269.783012452329 | ebond = 44.6612908296188 | eexcv = 0 | estk = -828.769486192626 | ehbond = -320.129880550432 | exstk = -144.6464342382 | ecoaxstk = 0 | edh = 29.8292910901857 | epot = -1219.05521906145 | etot = -949.272206609125
+453600  ekin = 138.979837702672 |  erot = 125.467660870601 | edyn = 264.447498573272 | ebond = 33.8239611590101 | eexcv = 0 | estk = -823.946759211008 | ehbond = -337.167596409492 | exstk = -126.905704081622 | ecoaxstk = 0 | edh = 29.3285742244279 | epot = -1224.86752431868 | etot = -960.420025745411
+453700  ekin = 131.143309475193 |  erot = 126.812482956319 | edyn = 257.955792431511 | ebond = 40.5216718596726 | eexcv = 0 | estk = -819.760685527673 | ehbond = -324.027940995463 | exstk = -147.857190085046 | ecoaxstk = 0 | edh = 29.1284834377869 | epot = -1221.99566131072 | etot = -964.039868879212
+453800  ekin = 117.596724625748 |  erot = 139.814713188389 | edyn = 257.411437814136 | ebond = 50.6458933227344 | eexcv = 0 | estk = -813.961291362149 | ehbond = -332.465517409363 | exstk = -144.238371413045 | ecoaxstk = 0 | edh = 29.1172455411614 | epot = -1210.90204132066 | etot = -953.490603506524
+453900  ekin = 124.320301165843 |  erot = 126.613074390637 | edyn = 250.93337555648 | ebond = 38.4677646257277 | eexcv = 0 | estk = -816.502180939537 | ehbond = -331.576372855489 | exstk = -139.100270232712 | ecoaxstk = 0 | edh = 29.1985314620985 | epot = -1219.51252793991 | etot = -968.579152383432
+454000  ekin = 123.350003781287 |  erot = 139.539010269535 | edyn = 262.889014050822 | ebond = 42.5208069502715 | eexcv = 0 | estk = -812.094399322777 | ehbond = -350.761353076955 | exstk = -139.90462787402 | ecoaxstk = 0 | edh = 28.6462869695122 | epot = -1231.59328635397 | etot = -968.704272303146
+454100  ekin = 125.978694418783 |  erot = 132.094162628228 | edyn = 258.072857047011 | ebond = 40.1680966104785 | eexcv = 0 | estk = -822.97504481327 | ehbond = -333.382893144542 | exstk = -138.380924026961 | ecoaxstk = 0 | edh = 28.236477419643 | epot = -1226.33428795465 | etot = -968.261430907641
+454200  ekin = 127.449449797847 |  erot = 145.418054346925 | edyn = 272.867504144773 | ebond = 34.0831084903824 | eexcv = 0 | estk = -834.396502498243 | ehbond = -346.099250993696 | exstk = -143.340113702797 | ecoaxstk = 0 | edh = 28.8184078330294 | epot = -1260.93435087132 | etot = -988.066846726551
+454300  ekin = 125.239198533944 |  erot = 128.203749017805 | edyn = 253.442947551749 | ebond = 47.2089206405444 | eexcv = 0 | estk = -824.109301563895 | ehbond = -346.356780432948 | exstk = -147.475800566125 | ecoaxstk = 0 | edh = 29.0968006216047 | epot = -1241.63616130082 | etot = -988.193213749069
+454400  ekin = 132.373024686471 |  erot = 128.463394371215 | edyn = 260.836419057686 | ebond = 42.2452472091212 | eexcv = 0 | estk = -824.776320237442 | ehbond = -330.823621886415 | exstk = -147.218238916487 | ecoaxstk = 0 | edh = 28.6569452366034 | epot = -1231.91598859462 | etot = -971.079569536934
+454500  ekin = 131.309274975991 |  erot = 125.128480067435 | edyn = 256.437755043426 | ebond = 43.7350563182084 | eexcv = 0 | estk = -824.003518423327 | ehbond = -326.751866055045 | exstk = -137.36634599012 | ecoaxstk = 0 | edh = 28.8007456425725 | epot = -1215.58592850771 | etot = -959.148173464285
+454600  ekin = 124.529820676135 |  erot = 139.65796755605 | edyn = 264.187788232185 | ebond = 40.5074685049845 | eexcv = 0 | estk = -828.742670025999 | ehbond = -332.542756488952 | exstk = -146.477742786127 | ecoaxstk = 0 | edh = 28.7565922247686 | epot = -1238.49910857132 | etot = -974.31132033914
+454700  ekin = 122.016683731066 |  erot = 132.140297512911 | edyn = 254.156981243978 | ebond = 35.9758294991903 | eexcv = 0 | estk = -820.474735770639 | ehbond = -357.023193830155 | exstk = -143.256203245023 | ecoaxstk = 0 | edh = 28.7005438463615 | epot = -1256.07775950027 | etot = -1001.92077825629
+454800  ekin = 130.686519483355 |  erot = 122.52318149258 | edyn = 253.209700975935 | ebond = 35.5860723371769 | eexcv = 0 | estk = -827.251450854826 | ehbond = -318.409588788859 | exstk = -151.879024505189 | ecoaxstk = 0 | edh = 28.5244016360546 | epot = -1233.42959017564 | etot = -980.219889199708
+454900  ekin = 126.349910841566 |  erot = 130.013180537262 | edyn = 256.363091378828 | ebond = 36.0528170065592 | eexcv = 0 | estk = -831.189209525302 | ehbond = -331.711163704471 | exstk = -152.349399931393 | ecoaxstk = 0 | edh = 29.0912655617718 | epot = -1250.10569059283 | etot = -993.742599214007
+455000  ekin = 129.396420683732 |  erot = 119.217187471932 | edyn = 248.613608155664 | ebond = 33.3504955257343 | eexcv = 0 | estk = -827.024422996271 | ehbond = -324.989729204416 | exstk = -145.253519267206 | ecoaxstk = 0 | edh = 29.5940256574944 | epot = -1234.32315028466 | etot = -985.709542129001
+455100  ekin = 139.649141446597 |  erot = 129.056545651407 | edyn = 268.705687098004 | ebond = 35.7938286660085 | eexcv = 0 | estk = -814.045853865508 | ehbond = -336.797979858326 | exstk = -147.022747583395 | ecoaxstk = 0 | edh = 29.1862371470578 | epot = -1232.88651549416 | etot = -964.180828396158
+455200  ekin = 127.69162571883 |  erot = 132.292506710106 | edyn = 259.984132428936 | ebond = 38.627769656311 | eexcv = 0 | estk = -811.854817810788 | ehbond = -326.17441206758 | exstk = -146.954802327272 | ecoaxstk = 0 | edh = 28.557598451943 | epot = -1217.79866409739 | etot = -957.81453166845
+455300  ekin = 145.327589940189 |  erot = 133.459869286206 | edyn = 278.787459226395 | ebond = 39.038711152321 | eexcv = 0 | estk = -820.385708467418 | ehbond = -343.661238157237 | exstk = -142.365500466366 | ecoaxstk = 0 | edh = 28.8748962858413 | epot = -1238.49883965286 | etot = -959.711380426464
+455400  ekin = 134.050734590744 |  erot = 130.135278228261 | edyn = 264.186012819005 | ebond = 44.1776007083348 | eexcv = 0 | estk = -815.63826385568 | ehbond = -344.624886180168 | exstk = -148.690906165091 | ecoaxstk = 0 | edh = 28.8191265290272 | epot = -1235.95732896358 | etot = -971.771316144571
+455500  ekin = 134.080359753772 |  erot = 130.495301880717 | edyn = 264.575661634489 | ebond = 37.3169431353387 | eexcv = 0 | estk = -817.193609204233 | ehbond = -344.42477635363 | exstk = -149.460252633936 | ecoaxstk = 0 | edh = 29.2060164278416 | epot = -1244.55567862862 | etot = -979.98001699413
+455600  ekin = 133.70213637757 |  erot = 130.051557664972 | edyn = 263.753694042542 | ebond = 32.8269138227994 | eexcv = 0 | estk = -808.186514015735 | ehbond = -355.876780003813 | exstk = -139.766555307176 | ecoaxstk = 0 | edh = 29.132575652906 | epot = -1241.87035985102 | etot = -978.116665808476
+455700  ekin = 127.576618649208 |  erot = 151.676036528483 | edyn = 279.25265517769 | ebond = 48.7044788895158 | eexcv = 0 | estk = -818.625356743059 | ehbond = -335.868400200722 | exstk = -150.378040509565 | ecoaxstk = 0 | edh = 29.309869314672 | epot = -1226.85744924916 | etot = -947.604794071468
+455800  ekin = 146.574389231498 |  erot = 136.695489829836 | edyn = 283.269879061334 | ebond = 36.6561458959147 | eexcv = 0 | estk = -808.902575842568 | ehbond = -339.275521737005 | exstk = -143.092478145417 | ecoaxstk = 0 | edh = 29.5922592662184 | epot = -1225.02217056286 | etot = -941.752291501523
+455900  ekin = 139.160496594811 |  erot = 121.268008851108 | edyn = 260.428505445919 | ebond = 35.3571191602094 | eexcv = 0 | estk = -817.600354792149 | ehbond = -335.034037403161 | exstk = -134.712955721044 | ecoaxstk = 0 | edh = 30.1565042334083 | epot = -1221.83372452274 | etot = -961.405219076817
+456000  ekin = 129.702596887982 |  erot = 137.177784133366 | edyn = 266.880381021349 | ebond = 46.3670146227287 | eexcv = 0 | estk = -830.704381345462 | ehbond = -334.560559064845 | exstk = -143.724363155999 | ecoaxstk = 0 | edh = 30.4585524469142 | epot = -1232.16373649666 | etot = -965.283355475314
+456100  ekin = 138.389881694106 |  erot = 135.039516217287 | edyn = 273.429397911393 | ebond = 42.6332598268468 | eexcv = 0 | estk = -841.618391197707 | ehbond = -327.411120690147 | exstk = -133.748981386259 | ecoaxstk = 0 | edh = 30.9043337531337 | epot = -1229.24089969413 | etot = -955.81150178274
+456200  ekin = 123.281397653246 |  erot = 137.857154608796 | edyn = 261.138552262042 | ebond = 40.2851138917375 | eexcv = 0 | estk = -854.090226916004 | ehbond = -323.157966258065 | exstk = -147.509999847796 | ecoaxstk = 0 | edh = 31.1872848399464 | epot = -1253.28579429018 | etot = -992.147242028139
+456300  ekin = 133.067965690038 |  erot = 144.486288474781 | edyn = 277.554254164819 | ebond = 46.7045603967818 | eexcv = 0 | estk = -832.369615395156 | ehbond = -347.907815468825 | exstk = -136.682559600406 | ecoaxstk = 0 | edh = 30.6782029875223 | epot = -1239.57722708008 | etot = -962.022972915264
+456400  ekin = 132.055671487303 |  erot = 139.179637118396 | edyn = 271.235308605699 | ebond = 40.9080017579941 | eexcv = 0 | estk = -815.032470965286 | ehbond = -342.481986371375 | exstk = -134.351953785951 | ecoaxstk = 0 | edh = 30.7441494551675 | epot = -1220.21425990945 | etot = -948.978951303751
+456500  ekin = 133.723103852207 |  erot = 135.622691911906 | edyn = 269.345795764114 | ebond = 47.220263611626 | eexcv = 0 | estk = -834.719090974366 | ehbond = -327.105731361482 | exstk = -134.602338176128 | ecoaxstk = 0 | edh = 30.5199697186973 | epot = -1218.68692718165 | etot = -949.341131417539
+456600  ekin = 137.92605958942 |  erot = 129.608933704324 | edyn = 267.534993293743 | ebond = 43.2233526665532 | eexcv = 0 | estk = -840.869712254946 | ehbond = -327.013601209982 | exstk = -139.218367865667 | ecoaxstk = 0 | edh = 30.7731938136165 | epot = -1233.10513485042 | etot = -965.570141556681
+456700  ekin = 129.88920925556 |  erot = 138.627029277176 | edyn = 268.516238532736 | ebond = 37.6965506339977 | eexcv = 0 | estk = -842.697172663867 | ehbond = -317.259484598152 | exstk = -130.050482291865 | ecoaxstk = 0 | edh = 31.1082556872942 | epot = -1221.20233323259 | etot = -952.686094699856
+456800  ekin = 139.843215105569 |  erot = 122.930896443866 | edyn = 262.774111549436 | ebond = 39.0738346389022 | eexcv = 0 | estk = -829.197239808687 | ehbond = -330.750022365652 | exstk = -147.309421471727 | ecoaxstk = 0 | edh = 30.6893286636615 | epot = -1237.4935203435 | etot = -974.719408794067
+456900  ekin = 124.327113874033 |  erot = 113.666225474133 | edyn = 237.993339348167 | ebond = 49.4951030007716 | eexcv = 0 | estk = -822.950822193521 | ehbond = -323.576978823496 | exstk = -143.66924654301 | ecoaxstk = 0 | edh = 30.6385712228204 | epot = -1210.06337333643 | etot = -972.070033988268
+457000  ekin = 139.506714523883 |  erot = 130.606994040449 | edyn = 270.113708564332 | ebond = 43.6918462357673 | eexcv = 0 | estk = -821.037212019789 | ehbond = -340.623290202053 | exstk = -138.74909609583 | ecoaxstk = 0 | edh = 30.0850451680713 | epot = -1226.63270691383 | etot = -956.518998349501
+457100  ekin = 130.867595418878 |  erot = 116.175373365602 | edyn = 247.042968784481 | ebond = 36.9329187991383 | eexcv = 0.114880762450654 | estk = -807.713479109829 | ehbond = -330.926086997186 | exstk = -155.492807001434 | ecoaxstk = 0 | edh = 29.4663047580315 | epot = -1227.61826878883 | etot = -980.575300004349
+457200  ekin = 130.66965454595 |  erot = 131.185237662747 | edyn = 261.854892208697 | ebond = 31.3081397996935 | eexcv = 0 | estk = -813.501859476562 | ehbond = -328.734371233272 | exstk = -146.553383807929 | ecoaxstk = 0 | edh = 29.1607939643673 | epot = -1228.3206807537 | etot = -966.465788545006
+457300  ekin = 153.600466167763 |  erot = 129.586730171977 | edyn = 283.18719633974 | ebond = 36.8813558617253 | eexcv = 0 | estk = -813.354536281989 | ehbond = -331.558173367072 | exstk = -149.393270153608 | ecoaxstk = 0 | edh = 29.4385019765575 | epot = -1227.98612196439 | etot = -944.798925624646
+457400  ekin = 126.720154780693 |  erot = 132.223900314701 | edyn = 258.944055095394 | ebond = 44.6976902641282 | eexcv = 0 | estk = -828.216057977677 | ehbond = -314.56524001644 | exstk = -140.118661308666 | ecoaxstk = 0 | edh = 29.9475259365579 | epot = -1208.2547431021 | etot = -949.310688006703
+457500  ekin = 143.411032776041 |  erot = 122.272810513263 | edyn = 265.683843289304 | ebond = 34.8667942409493 | eexcv = 0 | estk = -817.710752831103 | ehbond = -330.039797079294 | exstk = -152.859317009352 | ecoaxstk = 0 | edh = 29.7853351540549 | epot = -1235.95773752475 | etot = -970.273894235441
+457600  ekin = 111.503005172842 |  erot = 120.253742350028 | edyn = 231.75674752287 | ebond = 44.0436097792622 | eexcv = 0 | estk = -809.617596554609 | ehbond = -325.685955073892 | exstk = -144.505621167138 | ecoaxstk = 0 | edh = 29.7921682197799 | epot = -1205.9733947966 | etot = -974.216647273728
+457700  ekin = 131.67158552817 |  erot = 112.481086952271 | edyn = 244.152672480441 | ebond = 35.5243337134396 | eexcv = 0 | estk = -831.843472109924 | ehbond = -335.751029572626 | exstk = -136.065380676758 | ecoaxstk = 0 | edh = 29.6965399021152 | epot = -1238.43900874375 | etot = -994.286336263312
+457800  ekin = 148.213050960586 |  erot = 129.344100121964 | edyn = 277.55715108255 | ebond = 37.9607072859326 | eexcv = 0 | estk = -818.028851869637 | ehbond = -345.582036187902 | exstk = -141.223329098782 | ecoaxstk = 0 | edh = 29.8541609184144 | epot = -1237.01934895197 | etot = -959.462197869425
+457900  ekin = 128.160728594579 |  erot = 119.170030617338 | edyn = 247.330759211918 | ebond = 38.7607320356616 | eexcv = 0 | estk = -815.097617495083 | ehbond = -326.48832714738 | exstk = -147.006155944262 | ecoaxstk = 0 | edh = 30.1770947095577 | epot = -1219.6542738415 | etot = -972.323514629587
+458000  ekin = 131.06874009195 |  erot = 123.695867356528 | edyn = 254.764607448478 | ebond = 35.4422985700028 | eexcv = 0 | estk = -828.305238780738 | ehbond = -328.203679332471 | exstk = -138.939770683927 | ecoaxstk = 0 | edh = 30.7423212690113 | epot = -1229.26406895812 | etot = -974.499461509642
+458100  ekin = 153.506739019832 |  erot = 153.344502779315 | edyn = 306.851241799147 | ebond = 41.1707865646118 | eexcv = 0 | estk = -844.407437617093 | ehbond = -311.111367156318 | exstk = -149.40508988498 | ecoaxstk = 0 | edh = 30.5097761984589 | epot = -1233.24333189532 | etot = -926.392090096174
+458200  ekin = 131.210301477749 |  erot = 134.892335135187 | edyn = 266.102636612936 | ebond = 46.0256092821477 | eexcv = 0 | estk = -843.026100360145 | ehbond = -315.330887530574 | exstk = -141.809938054641 | ecoaxstk = 0 | edh = 30.1419776632767 | epot = -1223.99933899994 | etot = -957.896702386999
+458300  ekin = 117.562675432695 |  erot = 118.591924213355 | edyn = 236.15459964605 | ebond = 39.7902900450732 | eexcv = 0 | estk = -846.829602522937 | ehbond = -330.955788091584 | exstk = -137.159351908232 | ecoaxstk = 0 | edh = 30.0079078533602 | epot = -1245.14654462432 | etot = -1008.99194497827
+458400  ekin = 123.717992397511 |  erot = 124.169399968702 | edyn = 247.887392366212 | ebond = 41.438986773062 | eexcv = 0 | estk = -839.463476946115 | ehbond = -333.318643585396 | exstk = -133.141815334706 | ecoaxstk = 0 | edh = 29.8364069754386 | epot = -1234.64854211772 | etot = -986.761149751505
+458500  ekin = 141.623558865902 |  erot = 135.728079005607 | edyn = 277.351637871509 | ebond = 38.1668979045088 | eexcv = 0 | estk = -835.722144375541 | ehbond = -329.403080969894 | exstk = -140.997336696924 | ecoaxstk = 0 | edh = 29.4976264180142 | epot = -1238.45803771984 | etot = -961.106399848327
+458600  ekin = 128.242750582206 |  erot = 133.916947289406 | edyn = 262.159697871613 | ebond = 40.6234042857032 | eexcv = 0 | estk = -840.81572139836 | ehbond = -328.918633586216 | exstk = -134.945115076623 | ecoaxstk = 0 | edh = 29.1068549419325 | epot = -1234.94921083356 | etot = -972.78951296195
+458700  ekin = 135.295754972689 |  erot = 133.438788715088 | edyn = 268.734543687777 | ebond = 38.2030347036817 | eexcv = 0 | estk = -838.055745896558 | ehbond = -342.420861394075 | exstk = -134.999441923406 | ecoaxstk = 0 | edh = 28.8082608057969 | epot = -1248.46475370456 | etot = -979.730210016783
+458800  ekin = 137.491309170306 |  erot = 134.530040607961 | edyn = 272.021349778268 | ebond = 40.6947547987964 | eexcv = 0 | estk = -811.295953447885 | ehbond = -324.800011552825 | exstk = -148.112683900218 | ecoaxstk = 0 | edh = 28.7434133168135 | epot = -1214.77048078532 | etot = -942.74913100705
+458900  ekin = 121.332205297746 |  erot = 116.086204140453 | edyn = 237.418409438199 | ebond = 42.1021070330547 | eexcv = 0 | estk = -818.841105199843 | ehbond = -305.352110405251 | exstk = -149.051059805305 | ecoaxstk = 0 | edh = 29.3954785244445 | epot = -1201.7466898529 | etot = -964.328280414701
+459000  ekin = 137.950967303657 |  erot = 134.860657045272 | edyn = 272.811624348929 | ebond = 34.6971444381437 | eexcv = 0 | estk = -815.516480963254 | ehbond = -351.665317575888 | exstk = -133.95953369692 | ecoaxstk = 0 | edh = 29.3622283574541 | epot = -1237.08195944046 | etot = -964.270335091535
+459100  ekin = 129.139751780606 |  erot = 132.796933210412 | edyn = 261.936684991019 | ebond = 40.6293510456964 | eexcv = 0 | estk = -821.054361672988 | ehbond = -332.678213630349 | exstk = -146.294490694512 | ecoaxstk = 0 | edh = 29.145885213067 | epot = -1230.25182973909 | etot = -968.315144748067
+459200  ekin = 137.318295599205 |  erot = 124.126607088742 | edyn = 261.444902687946 | ebond = 37.1877746484334 | eexcv = 0 | estk = -832.319780156974 | ehbond = -346.208663999261 | exstk = -138.06579433729 | ecoaxstk = 0 | edh = 29.1649189166733 | epot = -1250.24154492842 | etot = -988.796642240472
+459300  ekin = 133.117096057381 |  erot = 144.089669533918 | edyn = 277.206765591299 | ebond = 38.4979800189538 | eexcv = 0 | estk = -829.505000292529 | ehbond = -335.699622000822 | exstk = -136.070156028952 | ecoaxstk = 0 | edh = 29.5914447510805 | epot = -1233.18535355227 | etot = -955.978587960971
+459400  ekin = 116.301787413889 |  erot = 141.275323807995 | edyn = 257.577111221885 | ebond = 54.2428036658868 | eexcv = 0 | estk = -824.41877662339 | ehbond = -304.634464565763 | exstk = -136.19906085047 | ecoaxstk = 0 | edh = 29.4993400119917 | epot = -1181.51015836174 | etot = -923.93304713986
+459500  ekin = 129.550908575139 |  erot = 130.8629245821 | edyn = 260.413833157239 | ebond = 46.9054622203318 | eexcv = 0 | estk = -830.036752989639 | ehbond = -331.147024983554 | exstk = -140.196389449084 | ecoaxstk = 0 | edh = 29.6444498979472 | epot = -1224.830255304 | etot = -964.416422146759
+459600  ekin = 151.994188557359 |  erot = 123.428805940457 | edyn = 275.422994497816 | ebond = 43.1625104610263 | eexcv = 0 | estk = -846.002312311062 | ehbond = -325.87569117274 | exstk = -144.080984892506 | ecoaxstk = 0 | edh = 29.925660928548 | epot = -1242.87081698673 | etot = -967.447822488917
+459700  ekin = 133.885267560688 |  erot = 140.86359353436 | edyn = 274.748861095047 | ebond = 39.5496756123777 | eexcv = 0 | estk = -813.189817301266 | ehbond = -321.193856798768 | exstk = -135.391926605193 | ecoaxstk = 0 | edh = 29.4270759331274 | epot = -1200.79884915972 | etot = -926.049988064674
+459800  ekin = 143.095926596508 |  erot = 146.248557312476 | edyn = 289.344483908984 | ebond = 36.4320260075281 | eexcv = 0 | estk = -816.609425239719 | ehbond = -318.61701680158 | exstk = -143.09182739683 | ecoaxstk = 0 | edh = 29.035842881281 | epot = -1212.85040054932 | etot = -923.505916640337
+459900  ekin = 141.385457169071 |  erot = 150.920468980941 | edyn = 292.305926150011 | ebond = 38.8826661029094 | eexcv = 0 | estk = -815.818386461321 | ehbond = -329.005839229053 | exstk = -142.640826125662 | ecoaxstk = 0 | edh = 29.0091758148051 | epot = -1219.57320989832 | etot = -927.26728374831
+460000  ekin = 143.473506352614 |  erot = 132.515646712221 | edyn = 275.989153064835 | ebond = 49.6034111182851 | eexcv = 0 | estk = -824.43677300689 | ehbond = -332.173997167773 | exstk = -135.084197914861 | ecoaxstk = 0 | edh = 29.1143558118552 | epot = -1212.97720115938 | etot = -936.988048094549
+460100  ekin = 139.148073362965 |  erot = 136.38902363379 | edyn = 275.537096996755 | ebond = 44.911099371035 | eexcv = 0 | estk = -825.821449973733 | ehbond = -330.793436141415 | exstk = -140.322295980242 | ecoaxstk = 0 | edh = 28.9349318307222 | epot = -1223.09115089363 | etot = -947.554053896877
+460200  ekin = 141.421062268568 |  erot = 149.665720850163 | edyn = 291.086783118731 | ebond = 45.4488842883719 | eexcv = 0 | estk = -838.300760742881 | ehbond = -321.107524439212 | exstk = -149.367032396875 | ecoaxstk = 0 | edh = 29.0819262245034 | epot = -1234.24450706609 | etot = -943.157723947361
+460300  ekin = 146.046247833826 |  erot = 145.766122299908 | edyn = 291.812370133734 | ebond = 49.0843672710763 | eexcv = 0 | estk = -839.872831533909 | ehbond = -340.887895838007 | exstk = -137.553338020077 | ecoaxstk = 0 | edh = 29.5640919006029 | epot = -1239.66560622031 | etot = -947.853236086579
+460400  ekin = 131.123760915985 |  erot = 127.480815399438 | edyn = 258.604576315422 | ebond = 35.103061422588 | eexcv = 0 | estk = -832.348608374006 | ehbond = -319.364301821878 | exstk = -138.664827315238 | ecoaxstk = 0 | edh = 29.5870860119816 | epot = -1225.68759007655 | etot = -967.08301376113
+460500  ekin = 147.247934398037 |  erot = 121.159095749544 | edyn = 268.407030147582 | ebond = 39.5317068913328 | eexcv = 0 | estk = -831.519276070304 | ehbond = -323.722317173143 | exstk = -154.333386156951 | ecoaxstk = 0 | edh = 29.5803121753213 | epot = -1240.46296033374 | etot = -972.055930186162
+460600  ekin = 120.750293647905 |  erot = 122.914493907015 | edyn = 243.664787554919 | ebond = 42.6130660857664 | eexcv = 0 | estk = -824.541115786109 | ehbond = -335.597451425697 | exstk = -137.70017249562 | ecoaxstk = 0 | edh = 29.93799216627 | epot = -1225.28768145539 | etot = -981.62289390047
+460700  ekin = 121.529911580898 |  erot = 139.072015597366 | edyn = 260.601927178264 | ebond = 41.1237544674332 | eexcv = 0 | estk = -819.423939018905 | ehbond = -351.137403925232 | exstk = -143.189992817051 | ecoaxstk = 0 | edh = 29.9964404509372 | epot = -1242.63114084282 | etot = -982.029213664553
+460800  ekin = 116.262357005418 |  erot = 122.95371703378 | edyn = 239.216074039198 | ebond = 40.6571657658231 | eexcv = 0 | estk = -831.272513159864 | ehbond = -329.572717415248 | exstk = -141.329296851224 | ecoaxstk = 0 | edh = 29.7882617952116 | epot = -1231.7290998653 | etot = -992.513025826103
+460900  ekin = 116.081218836643 |  erot = 139.62499102514 | edyn = 255.706209861783 | ebond = 39.2313474458813 | eexcv = 0 | estk = -844.99477095883 | ehbond = -330.74144287648 | exstk = -137.373029389437 | ecoaxstk = 0 | edh = 29.7485351154926 | epot = -1244.12936066337 | etot = -988.423150801591
+461000  ekin = 126.66077735705 |  erot = 122.232827439253 | edyn = 248.893604796302 | ebond = 44.3437008426908 | eexcv = 0 | estk = -857.74154527238 | ehbond = -327.726578337054 | exstk = -132.448820223238 | ecoaxstk = 0 | edh = 29.7215844858328 | epot = -1243.85165850415 | etot = -994.958053707846
+461100  ekin = 112.084173105259 |  erot = 135.158511474455 | edyn = 247.242684579714 | ebond = 47.1266869287594 | eexcv = 0 | estk = -835.063957230989 | ehbond = -333.208522759624 | exstk = -129.598757596007 | ecoaxstk = 0 | edh = 30.0441677834147 | epot = -1220.70038287445 | etot = -973.457698294732
+461200  ekin = 120.793313374032 |  erot = 141.915967587492 | edyn = 262.709280961524 | ebond = 43.0621324013627 | eexcv = 0 | estk = -837.752407966006 | ehbond = -334.212717345573 | exstk = -135.836665932303 | ecoaxstk = 0 | edh = 30.2339634504895 | epot = -1234.50569539203 | etot = -971.796414430505
+461300  ekin = 120.391833951499 |  erot = 131.824961993872 | edyn = 252.216795945371 | ebond = 43.7112624893431 | eexcv = 0 | estk = -836.935896129185 | ehbond = -326.854710348861 | exstk = -140.685277924639 | ecoaxstk = 0 | edh = 29.639973450121 | epot = -1231.12464846322 | etot = -978.90785251785
+461400  ekin = 134.360756694476 |  erot = 125.332505849662 | edyn = 259.693262544138 | ebond = 38.7842071556962 | eexcv = 0 | estk = -838.913215680781 | ehbond = -344.402752467922 | exstk = -142.983249794059 | ecoaxstk = 0 | edh = 29.2546548211341 | epot = -1258.26035596593 | etot = -998.567093421794
+461500  ekin = 124.738115019412 |  erot = 144.086885173986 | edyn = 268.825000193398 | ebond = 36.6903760539184 | eexcv = 0 | estk = -833.908380125786 | ehbond = -356.488852197324 | exstk = -143.768322723515 | ecoaxstk = 0 | edh = 29.3809988459998 | epot = -1268.09418014671 | etot = -999.269179953309
+461600  ekin = 120.709344602922 |  erot = 142.768063009025 | edyn = 263.477407611946 | ebond = 44.7906204757639 | eexcv = 0 | estk = -831.391326160283 | ehbond = -347.697530508318 | exstk = -137.942470200237 | ecoaxstk = 0 | edh = 29.7569843812347 | epot = -1242.48372201184 | etot = -979.006314399893
+461700  ekin = 133.369715667946 |  erot = 124.248498754901 | edyn = 257.618214422846 | ebond = 39.601670620095 | eexcv = 0 | estk = -824.50822042488 | ehbond = -333.891969906395 | exstk = -136.551037059665 | ecoaxstk = 0 | edh = 29.9984826148717 | epot = -1225.35107415597 | etot = -967.732859733126
+461800  ekin = 147.144108104877 |  erot = 125.98599767369 | edyn = 273.130105778567 | ebond = 42.7586498686542 | eexcv = 0 | estk = -833.071126624722 | ehbond = -335.197307188184 | exstk = -139.340144335621 | ecoaxstk = 0 | edh = 29.8164028576779 | epot = -1235.03352542219 | etot = -961.903419643628
+461900  ekin = 146.962460763443 |  erot = 137.399030543622 | edyn = 284.361491307065 | ebond = 35.2023944352651 | eexcv = 0 | estk = -834.815637055608 | ehbond = -356.239372966411 | exstk = -137.621972104688 | ecoaxstk = 0 | edh = 29.6340281831732 | epot = -1263.84055950827 | etot = -979.479068201204
+462000  ekin = 131.062180902214 |  erot = 152.255573513838 | edyn = 283.317754416052 | ebond = 41.3954350335564 | eexcv = 0 | estk = -842.051323310851 | ehbond = -329.68442931767 | exstk = -145.891307188397 | ecoaxstk = 0 | edh = 29.5193183496153 | epot = -1246.71230643375 | etot = -963.394552017694
+462100  ekin = 133.780829623667 |  erot = 154.017352779576 | edyn = 287.798182403243 | ebond = 49.1928235978726 | eexcv = 0 | estk = -847.309262338757 | ehbond = -338.338187387508 | exstk = -135.570859922914 | ecoaxstk = 0 | edh = 29.5221773580357 | epot = -1242.50330869327 | etot = -954.705126290027
+462200  ekin = 129.712851253351 |  erot = 140.402480728361 | edyn = 270.115331981711 | ebond = 44.9815691451112 | eexcv = 0 | estk = -807.488163751735 | ehbond = -342.011151030177 | exstk = -138.459499552274 | ecoaxstk = 0 | edh = 29.3035759237363 | epot = -1213.67366926534 | etot = -943.558337283628
+462300  ekin = 122.15659637214 |  erot = 125.73254219603 | edyn = 247.88913856817 | ebond = 38.2053594989114 | eexcv = 0 | estk = -816.011304688628 | ehbond = -330.853876168279 | exstk = -138.815527767223 | ecoaxstk = 0 | edh = 29.5511807525507 | epot = -1217.92416837267 | etot = -970.035029804498
+462400  ekin = 135.171223043111 |  erot = 139.14001074562 | edyn = 274.311233788731 | ebond = 41.96168101694 | eexcv = 0 | estk = -822.931428935135 | ehbond = -335.582758640989 | exstk = -149.808671370972 | ecoaxstk = 0 | edh = 29.4596749435204 | epot = -1236.90150298664 | etot = -962.590269197905
+462500  ekin = 125.904200656203 |  erot = 119.377894888587 | edyn = 245.28209554479 | ebond = 42.5164124181418 | eexcv = 0 | estk = -833.081078676273 | ehbond = -320.918360891784 | exstk = -142.93586051396 | ecoaxstk = 0 | edh = 29.8821220690511 | epot = -1224.53676559482 | etot = -979.254670050035
+462600  ekin = 124.336813435631 |  erot = 139.517061458112 | edyn = 263.853874893744 | ebond = 34.3748700527257 | eexcv = 0 | estk = -846.018723103076 | ehbond = -319.381367511416 | exstk = -141.688689955723 | ecoaxstk = 0 | edh = 29.7413588025501 | epot = -1242.97255171494 | etot = -979.118676821195
+462700  ekin = 117.701345145389 |  erot = 119.975482853991 | edyn = 237.676827999381 | ebond = 38.7629012749632 | eexcv = 0 | estk = -816.102499008933 | ehbond = -324.662453012584 | exstk = -139.628638715331 | ecoaxstk = 0 | edh = 29.9995762354746 | epot = -1211.63111322641 | etot = -973.954285227029
+462800  ekin = 125.266555195123 |  erot = 157.725700829455 | edyn = 282.992256024578 | ebond = 37.1883859253504 | eexcv = 0 | estk = -827.54109861047 | ehbond = -322.523543469956 | exstk = -139.887242277826 | ecoaxstk = 0 | edh = 29.2801367128888 | epot = -1223.48336172001 | etot = -940.491105695435
+462900  ekin = 132.757007496295 |  erot = 123.055957739215 | edyn = 255.812965235509 | ebond = 40.7456810360091 | eexcv = 0 | estk = -819.493151121668 | ehbond = -322.90032033793 | exstk = -151.067784838759 | ecoaxstk = 0 | edh = 29.3384019338689 | epot = -1223.37717332848 | etot = -967.56420809297
+463000  ekin = 129.62263428554 |  erot = 139.374596309533 | edyn = 268.997230595073 | ebond = 49.4225309680122 | eexcv = 0 | estk = -812.892453433469 | ehbond = -331.486213749949 | exstk = -146.967611647138 | ecoaxstk = 0 | edh = 29.5306318939044 | epot = -1212.39311596864 | etot = -943.395885373566
+463100  ekin = 128.519891023342 |  erot = 121.717628427744 | edyn = 250.237519451085 | ebond = 41.8208117455471 | eexcv = 0 | estk = -815.319739005797 | ehbond = -329.485683849902 | exstk = -146.743011184308 | ecoaxstk = 0 | edh = 29.2904227616803 | epot = -1220.43719953278 | etot = -970.199680081695
+463200  ekin = 137.589357533162 |  erot = 131.459473443222 | edyn = 269.048830976384 | ebond = 35.7395718733811 | eexcv = 0 | estk = -835.391927714164 | ehbond = -326.21229104629 | exstk = -151.888391967138 | ecoaxstk = 0 | edh = 28.9539759139412 | epot = -1248.79906294027 | etot = -979.750231963885
+463300  ekin = 124.43816364724 |  erot = 140.727559059571 | edyn = 265.165722706811 | ebond = 41.6356662166298 | eexcv = 0 | estk = -823.383892868402 | ehbond = -329.5542118133 | exstk = -138.839482059082 | ecoaxstk = 0 | edh = 28.9001325945356 | epot = -1221.24178792962 | etot = -956.076065222806
+463400  ekin = 142.430505459507 |  erot = 131.409145500534 | edyn = 273.839650960041 | ebond = 38.7175565560442 | eexcv = 0 | estk = -824.322931146008 | ehbond = -324.432298921966 | exstk = -146.888221502941 | ecoaxstk = 0 | edh = 28.4686744708482 | epot = -1228.45722054402 | etot = -954.617569583981
+463500  ekin = 141.663226129434 |  erot = 116.816088949204 | edyn = 258.479315078638 | ebond = 36.4715569168989 | eexcv = 0 | estk = -824.390307931323 | ehbond = -348.874622260656 | exstk = -135.097441500051 | ecoaxstk = 0 | edh = 28.9891371774755 | epot = -1242.90167759766 | etot = -984.422362519018
+463600  ekin = 131.078612395115 |  erot = 122.245406306987 | edyn = 253.324018702102 | ebond = 43.818365031793 | eexcv = 0 | estk = -833.022249014006 | ehbond = -331.501379198745 | exstk = -137.888364298963 | ecoaxstk = 0 | edh = 29.0775726864399 | epot = -1229.51605479348 | etot = -976.192036091379
+463700  ekin = 118.770018694741 |  erot = 126.042991989268 | edyn = 244.813010684009 | ebond = 37.0173898233936 | eexcv = 0 | estk = -830.283186966301 | ehbond = -323.829537401518 | exstk = -151.377392996493 | ecoaxstk = 0 | edh = 29.2478112300606 | epot = -1239.22491631086 | etot = -994.41190562685
+463800  ekin = 124.39725500696 |  erot = 129.331503568534 | edyn = 253.728758575494 | ebond = 35.3140165702653 | eexcv = 0 | estk = -841.075127442158 | ehbond = -334.468213923252 | exstk = -131.495074840797 | ecoaxstk = 0 | edh = 28.8181378962954 | epot = -1242.90626173965 | etot = -989.177503164152
+463900  ekin = 145.960018582272 |  erot = 137.643017431964 | edyn = 283.603036014236 | ebond = 45.7287264179352 | eexcv = 0 | estk = -849.406703430464 | ehbond = -326.181751031686 | exstk = -140.567784317197 | ecoaxstk = 0 | edh = 29.1740983923439 | epot = -1241.25341396907 | etot = -957.650377954832
+464000  ekin = 127.730646303217 |  erot = 114.871827853463 | edyn = 242.602474156679 | ebond = 42.8240283934306 | eexcv = 0 | estk = -814.638988203369 | ehbond = -354.959190271428 | exstk = -142.430622050538 | ecoaxstk = 0 | edh = 28.9733850983224 | epot = -1240.23138703358 | etot = -997.628912876902
+464100  ekin = 134.479005516538 |  erot = 116.63692860791 | edyn = 251.115934124448 | ebond = 44.1928439472708 | eexcv = 0 | estk = -811.329355167863 | ehbond = -353.889310241466 | exstk = -145.75808514038 | ecoaxstk = 0 | edh = 29.1249388233269 | epot = -1237.65896777911 | etot = -986.543033654663
+464200  ekin = 129.362908347642 |  erot = 123.862955168271 | edyn = 253.225863515913 | ebond = 38.8321362787166 | eexcv = 0 | estk = -814.22720641078 | ehbond = -342.787971954165 | exstk = -136.988184712998 | ecoaxstk = 0 | edh = 29.1947547416723 | epot = -1225.97647205755 | etot = -972.75060854164
+464300  ekin = 145.736507515182 |  erot = 130.537137684806 | edyn = 276.273645199989 | ebond = 34.3100790664702 | eexcv = 0 | estk = -819.093333349671 | ehbond = -342.991812154637 | exstk = -140.899661778892 | ecoaxstk = 0 | edh = 29.0743595694551 | epot = -1239.60036864728 | etot = -963.326723447287
+464400  ekin = 132.13127378469 |  erot = 132.242514557341 | edyn = 264.373788342031 | ebond = 43.3391928850051 | eexcv = 0 | estk = -813.917197596412 | ehbond = -339.459486553689 | exstk = -146.985363451277 | ecoaxstk = 0 | edh = 28.9987729883823 | epot = -1228.02408172799 | etot = -963.650293385959
+464500  ekin = 136.368927872911 |  erot = 120.467103989573 | edyn = 256.836031862484 | ebond = 39.968346636069 | eexcv = 0 | estk = -809.564146274969 | ehbond = -342.847340643347 | exstk = -140.008715081635 | ecoaxstk = 0 | edh = 28.849660318726 | epot = -1223.60219504516 | etot = -966.766163182673
+464600  ekin = 143.35971604252 |  erot = 134.233087180449 | edyn = 277.592803222969 | ebond = 37.4984538684626 | eexcv = 0 | estk = -824.424962567549 | ehbond = -346.412760140076 | exstk = -142.598717908815 | ecoaxstk = 0 | edh = 28.4515337899497 | epot = -1247.48645295803 | etot = -969.89364973506
+464700  ekin = 132.253596948419 |  erot = 124.391125300061 | edyn = 256.64472224848 | ebond = 32.1481495228335 | eexcv = 0 | estk = -809.942860008407 | ehbond = -335.497240239645 | exstk = -145.725926210667 | ecoaxstk = 0 | edh = 28.4423009815102 | epot = -1230.57557595438 | etot = -973.930853705896
+464800  ekin = 115.646007671167 |  erot = 136.124786764563 | edyn = 251.77079443573 | ebond = 43.300214667891 | eexcv = 0 | estk = -819.664723659499 | ehbond = -339.054742679412 | exstk = -147.1883034034 | ecoaxstk = 0 | edh = 29.0173179000597 | epot = -1233.59023717436 | etot = -981.819442738631
+464900  ekin = 124.292747911857 |  erot = 139.668304666861 | edyn = 263.961052578718 | ebond = 34.2849367413517 | eexcv = 0 | estk = -818.093459171032 | ehbond = -330.186926235483 | exstk = -157.4350410322 | ecoaxstk = 0 | edh = 29.0388678600756 | epot = -1242.39162183729 | etot = -978.430569258569
+465000  ekin = 119.478600107711 |  erot = 133.211010157399 | edyn = 252.689610265109 | ebond = 45.3389475466946 | eexcv = 0 | estk = -817.591637569624 | ehbond = -354.555198992751 | exstk = -142.516783053663 | ecoaxstk = 0 | edh = 28.9916639764911 | epot = -1240.33300809285 | etot = -987.643397827743
+465100  ekin = 113.565458472366 |  erot = 127.901931937351 | edyn = 241.467390409717 | ebond = 39.0385549797165 | eexcv = 0 | estk = -814.675584901188 | ehbond = -329.747526801393 | exstk = -146.271846787182 | ecoaxstk = 0 | edh = 29.2816699261256 | epot = -1222.37473358392 | etot = -980.907343174203
+465200  ekin = 122.054773791619 |  erot = 137.371648056632 | edyn = 259.426421848251 | ebond = 45.3547183319948 | eexcv = 0 | estk = -826.13009383946 | ehbond = -340.475803092866 | exstk = -154.268365073386 | ecoaxstk = 0 | edh = 29.0997231186563 | epot = -1246.41982055506 | etot = -986.99339870681
+465300  ekin = 121.648818069952 |  erot = 119.044546395113 | edyn = 240.693364465065 | ebond = 41.0140061449561 | eexcv = 0 | estk = -830.778568287361 | ehbond = -350.436661541825 | exstk = -135.857725409045 | ecoaxstk = 0 | edh = 29.4180879636811 | epot = -1246.64086112959 | etot = -1005.94749666453
+465400  ekin = 129.670263727792 |  erot = 135.248287505604 | edyn = 264.918551233396 | ebond = 43.7558359822448 | eexcv = 0 | estk = -828.207689583991 | ehbond = -340.002761301694 | exstk = -147.385399610618 | ecoaxstk = 0 | edh = 28.7078731648886 | epot = -1243.13214134917 | etot = -978.213590115773
+465500  ekin = 128.894093648096 |  erot = 119.153778879177 | edyn = 248.047872527272 | ebond = 36.7748491251782 | eexcv = 0 | estk = -844.710261186812 | ehbond = -327.601731101642 | exstk = -143.191291196222 | ecoaxstk = 0 | edh = 28.4529886971839 | epot = -1250.27544566231 | etot = -1002.22757313504
+465600  ekin = 125.408144124806 |  erot = 117.266152153137 | edyn = 242.674296277944 | ebond = 36.8663713633894 | eexcv = 0 | estk = -821.268256000521 | ehbond = -334.505368179953 | exstk = -142.564469300717 | ecoaxstk = 0 | edh = 28.6683876585712 | epot = -1232.80333445923 | etot = -990.129038181287
+465700  ekin = 124.337135534866 |  erot = 127.444997731945 | edyn = 251.782133266811 | ebond = 40.0915987138235 | eexcv = 0 | estk = -834.929854940788 | ehbond = -343.556866158198 | exstk = -145.150703596758 | ecoaxstk = 0 | edh = 28.7740013709936 | epot = -1254.77182461093 | etot = -1002.98969134412
+465800  ekin = 129.597785645139 |  erot = 139.170676665343 | edyn = 268.768462310481 | ebond = 49.2598625185705 | eexcv = 0 | estk = -823.923170751099 | ehbond = -334.058064192763 | exstk = -152.785912464141 | ecoaxstk = 0 | edh = 28.8921557798467 | epot = -1232.61512910959 | etot = -963.846666799104
+465900  ekin = 132.925595198474 |  erot = 133.386629523903 | edyn = 266.312224722378 | ebond = 44.6094019658836 | eexcv = 0 | estk = -814.571817785161 | ehbond = -355.873982460757 | exstk = -143.424513029641 | ecoaxstk = 0 | edh = 29.106717360744 | epot = -1240.15419394893 | etot = -973.841969226554
+466000  ekin = 119.992509006716 |  erot = 131.457168651535 | edyn = 251.449677658251 | ebond = 46.98207847421 | eexcv = 0 | estk = -829.963227193499 | ehbond = -351.246930111603 | exstk = -135.613856447654 | ecoaxstk = 0 | edh = 29.2370575554617 | epot = -1240.60487772308 | etot = -989.155200064833
+466100  ekin = 120.992017076959 |  erot = 133.170431115012 | edyn = 254.16244819197 | ebond = 35.5756026952101 | eexcv = 0 | estk = -836.560870439619 | ehbond = -332.738893760774 | exstk = -142.666689583024 | ecoaxstk = 0 | edh = 29.3270788255273 | epot = -1247.06377226268 | etot = -992.90132407071
+466200  ekin = 135.873006659867 |  erot = 140.75638641611 | edyn = 276.629393075977 | ebond = 39.668844835664 | eexcv = 0 | estk = -832.38844996228 | ehbond = -351.353754275617 | exstk = -141.26923409186 | ecoaxstk = 0 | edh = 28.753872767243 | epot = -1256.58872072685 | etot = -979.959327650873
+466300  ekin = 129.55336875884 |  erot = 124.346808612371 | edyn = 253.900177371211 | ebond = 46.4616914416108 | eexcv = 0 | estk = -807.527972223191 | ehbond = -333.543808804609 | exstk = -146.742073000584 | ecoaxstk = 0 | edh = 28.6778518130307 | epot = -1212.67431077374 | etot = -958.774133402532
+466400  ekin = 126.606153876889 |  erot = 122.527935262735 | edyn = 249.134089139623 | ebond = 48.5719325792636 | eexcv = 0 | estk = -811.474549592487 | ehbond = -346.885518384566 | exstk = -141.312014376464 | ecoaxstk = 0 | edh = 29.3007693858355 | epot = -1221.79938038842 | etot = -972.665291248795
+466500  ekin = 124.194593675203 |  erot = 135.278873647465 | edyn = 259.473467322668 | ebond = 42.6654824657132 | eexcv = 0 | estk = -822.439605815006 | ehbond = -329.533891921914 | exstk = -144.684915278136 | ecoaxstk = 0 | edh = 29.1803106095484 | epot = -1224.81261993979 | etot = -965.339152617126
+466600  ekin = 141.534255267568 |  erot = 129.794667709257 | edyn = 271.328922976825 | ebond = 37.8877040356912 | eexcv = 0 | estk = -817.990125829785 | ehbond = -334.412265862654 | exstk = -141.610633116652 | ecoaxstk = 0 | edh = 29.2319358253703 | epot = -1226.89338494803 | etot = -955.564461971204
+466700  ekin = 128.255031485927 |  erot = 139.037888842393 | edyn = 267.29292032832 | ebond = 50.2008013719949 | eexcv = 0 | estk = -811.864357942753 | ehbond = -339.848491569735 | exstk = -141.205398377897 | ecoaxstk = 0 | edh = 28.9818332936832 | epot = -1213.73561322471 | etot = -946.442692896386
+466800  ekin = 134.21456280053 |  erot = 121.33730469255 | edyn = 255.55186749308 | ebond = 36.7190482828196 | eexcv = 0 | estk = -823.557559061097 | ehbond = -339.418184565867 | exstk = -134.489643771266 | ecoaxstk = 0 | edh = 29.2947054260375 | epot = -1231.45163368937 | etot = -975.899766196293
+466900  ekin = 147.757398069579 |  erot = 131.883194864852 | edyn = 279.640592934431 | ebond = 43.1864204023348 | eexcv = 0 | estk = -828.718562023697 | ehbond = -338.947114602422 | exstk = -142.937059084674 | ecoaxstk = 0 | edh = 29.0185907782091 | epot = -1238.39772453025 | etot = -958.757131595817
+467000  ekin = 139.277606936878 |  erot = 127.116941946123 | edyn = 266.394548883 | ebond = 38.430841213687 | eexcv = 0 | estk = -811.914503744678 | ehbond = -341.370623496254 | exstk = -147.033587638574 | ecoaxstk = 0 | edh = 28.8103242845284 | epot = -1233.07754938129 | etot = -966.68300049829
+467100  ekin = 137.417399239034 |  erot = 129.16783216149 | edyn = 266.585231400523 | ebond = 37.9566107551374 | eexcv = 0 | estk = -822.190652770646 | ehbond = -345.398656691528 | exstk = -152.134425144042 | ecoaxstk = 0 | edh = 28.9567354786937 | epot = -1252.81038837238 | etot = -986.225156971861
+467200  ekin = 131.430584094995 |  erot = 143.255078568093 | edyn = 274.685662663088 | ebond = 38.6100948904559 | eexcv = 0 | estk = -815.504918527175 | ehbond = -348.880819106966 | exstk = -148.750410716397 | ecoaxstk = 0 | edh = 28.7192809026226 | epot = -1245.80677255746 | etot = -971.121109894372
+467300  ekin = 137.324134059085 |  erot = 145.322430516475 | edyn = 282.64656457556 | ebond = 38.956875504089 | eexcv = 0 | estk = -813.84513068794 | ehbond = -334.872198897663 | exstk = -150.902688588395 | ecoaxstk = 0 | edh = 28.3065669918523 | epot = -1232.35657567806 | etot = -949.710011102497
+467400  ekin = 133.966081998546 |  erot = 125.13442455192 | edyn = 259.100506550466 | ebond = 36.6409270794029 | eexcv = 0 | estk = -804.263694534289 | ehbond = -347.740691951044 | exstk = -146.45240816457 | ecoaxstk = 0 | edh = 27.8555382743702 | epot = -1233.96032929613 | etot = -974.859822745664
+467500  ekin = 129.412495973864 |  erot = 130.993418897952 | edyn = 260.405914871817 | ebond = 42.8596355926015 | eexcv = 0 | estk = -806.942404553543 | ehbond = -327.924932804899 | exstk = -152.535071004878 | ecoaxstk = 0 | edh = 27.8791196172378 | epot = -1216.66365315348 | etot = -956.257738281664
+467600  ekin = 147.279835274912 |  erot = 143.368845785878 | edyn = 290.64868106079 | ebond = 41.2226737771704 | eexcv = 0 | estk = -812.486070476621 | ehbond = -325.90908263911 | exstk = -151.355301991547 | ecoaxstk = 0 | edh = 27.6574976847032 | epot = -1220.8702836454 | etot = -930.221602584614
+467700  ekin = 130.694893373763 |  erot = 132.812393682653 | edyn = 263.507287056416 | ebond = 36.2501748708746 | eexcv = 0 | estk = -797.311003981413 | ehbond = -337.278126928107 | exstk = -149.925135164756 | ecoaxstk = 0 | edh = 27.832267911842 | epot = -1220.43182329156 | etot = -956.924536235142
+467800  ekin = 130.642677247206 |  erot = 120.785651055784 | edyn = 251.428328302989 | ebond = 43.4285822722261 | eexcv = 0 | estk = -802.637014142565 | ehbond = -336.224827444159 | exstk = -152.276783335097 | ecoaxstk = 0 | edh = 28.1910026389757 | epot = -1219.51904001062 | etot = -968.090711707629
+467900  ekin = 121.667736507083 |  erot = 128.740921425782 | edyn = 250.408657932865 | ebond = 38.156087632678 | eexcv = 0 | estk = -807.271286702816 | ehbond = -343.829994672277 | exstk = -153.956701224029 | ecoaxstk = 0 | edh = 27.9117582281053 | epot = -1238.99013673834 | etot = -988.581478805474
+468000  ekin = 129.617694362591 |  erot = 145.851023068031 | edyn = 275.468717430622 | ebond = 40.2440946648543 | eexcv = 0 | estk = -836.312890507074 | ehbond = -346.720337254059 | exstk = -155.417658558222 | ecoaxstk = 0 | edh = 28.0082120757729 | epot = -1270.19857957873 | etot = -994.729862148105
+468100  ekin = 132.681217603249 |  erot = 136.600157694907 | edyn = 269.281375298156 | ebond = 44.9575295690534 | eexcv = 0 | estk = -826.175740855829 | ehbond = -335.108076948357 | exstk = -148.252394974695 | ecoaxstk = 0 | edh = 28.3390668272008 | epot = -1236.23961638263 | etot = -966.95824108447
+468200  ekin = 134.292086399308 |  erot = 125.642578630373 | edyn = 259.934665029681 | ebond = 41.72438950037 | eexcv = 0 | estk = -824.683110904993 | ehbond = -326.739684222731 | exstk = -151.046138949594 | ecoaxstk = 0 | edh = 28.8657428953962 | epot = -1231.87880168155 | etot = -971.944136651872
+468300  ekin = 136.896981667177 |  erot = 122.620783001151 | edyn = 259.517764668328 | ebond = 53.3780790257145 | eexcv = 0 | estk = -823.9576143111 | ehbond = -329.112665714813 | exstk = -148.258966723619 | ecoaxstk = 0 | edh = 28.7819465345979 | epot = -1219.16922118922 | etot = -959.651456520892
+468400  ekin = 124.529418711157 |  erot = 148.302523271503 | edyn = 272.83194198266 | ebond = 37.0957117576314 | eexcv = 0 | estk = -819.27308161339 | ehbond = -340.738278302208 | exstk = -140.099729482662 | ecoaxstk = 0 | edh = 29.1210544916671 | epot = -1233.89432314896 | etot = -961.062381166302
+468500  ekin = 136.847793347901 |  erot = 144.841846668804 | edyn = 281.689640016704 | ebond = 37.5839855568876 | eexcv = 0 | estk = -827.592495737324 | ehbond = -329.782914733164 | exstk = -148.135447421172 | ecoaxstk = 0 | edh = 29.3798072039927 | epot = -1238.54706513078 | etot = -956.857425114076
+468600  ekin = 125.394528753987 |  erot = 135.80863592218 | edyn = 261.203164676167 | ebond = 44.3378920589465 | eexcv = 0 | estk = -832.18315434954 | ehbond = -331.369686335833 | exstk = -143.4658257648 | ecoaxstk = 0 | edh = 29.5874478570096 | epot = -1233.09332653422 | etot = -971.890161858049
+468700  ekin = 141.065570067388 |  erot = 139.527086743309 | edyn = 280.592656810696 | ebond = 50.0860010188364 | eexcv = 0 | estk = -811.821901390708 | ehbond = -348.712666177014 | exstk = -147.752409276837 | ecoaxstk = 0 | edh = 28.8341531341985 | epot = -1229.36682269152 | etot = -948.774165880828
+468800  ekin = 140.559563543714 |  erot = 137.455397087714 | edyn = 278.014960631428 | ebond = 37.8147638926037 | eexcv = 0 | estk = -791.606974219831 | ehbond = -330.864810321888 | exstk = -145.125033580589 | ecoaxstk = 0 | edh = 28.7441221272942 | epot = -1201.03793210241 | etot = -923.022971470982
+468900  ekin = 138.489512379437 |  erot = 151.709190726877 | edyn = 290.198703106314 | ebond = 39.7987907090898 | eexcv = 0 | estk = -817.386954120435 | ehbond = -325.424247741538 | exstk = -147.122328053066 | ecoaxstk = 0 | edh = 28.7366798606147 | epot = -1221.39805934533 | etot = -931.199356239021
+469000  ekin = 130.279452023837 |  erot = 149.739789054597 | edyn = 280.019241078434 | ebond = 35.6506621980184 | eexcv = 0 | estk = -813.52160922548 | ehbond = -331.804097163143 | exstk = -142.392295696797 | ecoaxstk = 0 | edh = 28.7287510880696 | epot = -1223.33858879933 | etot = -943.319347720899
+469100  ekin = 125.566581190059 |  erot = 129.027545112775 | edyn = 254.594126302834 | ebond = 38.0361891482107 | eexcv = 0 | estk = -811.868952388898 | ehbond = -334.314553175676 | exstk = -147.235683977183 | ecoaxstk = 0 | edh = 28.9373411574895 | epot = -1226.44565923606 | etot = -971.851532933222
+469200  ekin = 113.815104741927 |  erot = 131.264712139449 | edyn = 245.079816881376 | ebond = 37.9456834673376 | eexcv = 0 | estk = -837.418463323778 | ehbond = -310.057241868116 | exstk = -150.966458075805 | ecoaxstk = 0 | edh = 28.791940080569 | epot = -1231.70453971979 | etot = -986.624722838415
+469300  ekin = 131.651897710937 |  erot = 147.164507029909 | edyn = 278.816404740846 | ebond = 50.6884336745756 | eexcv = 0 | estk = -824.827071251863 | ehbond = -339.536563444827 | exstk = -147.150636852961 | ecoaxstk = 0 | edh = 28.4682534286556 | epot = -1232.35758444642 | etot = -953.541179705574
+469400  ekin = 135.146976874359 |  erot = 130.785864312865 | edyn = 265.932841187223 | ebond = 37.5115985938465 | eexcv = 0 | estk = -795.817714292858 | ehbond = -346.668360807826 | exstk = -146.171215352428 | ecoaxstk = 0 | edh = 28.1311139557601 | epot = -1223.01457790351 | etot = -957.081736716283
+469500  ekin = 127.766592128436 |  erot = 129.453471971877 | edyn = 257.220064100314 | ebond = 49.1400964505938 | eexcv = 0 | estk = -822.15890992487 | ehbond = -324.09459831715 | exstk = -144.059682073554 | ecoaxstk = 0 | edh = 28.0612880959552 | epot = -1213.11180576902 | etot = -955.891741668711
+469600  ekin = 144.228298161908 |  erot = 134.46064796557 | edyn = 278.688946127478 | ebond = 38.067700822512 | eexcv = 0 | estk = -809.121553926618 | ehbond = -334.497722724395 | exstk = -146.761427942353 | ecoaxstk = 0 | edh = 28.0983591559368 | epot = -1224.21464461492 | etot = -945.525698487439
+469700  ekin = 140.886230582817 |  erot = 128.622781797908 | edyn = 269.509012380725 | ebond = 43.2716564662107 | eexcv = 0 | estk = -825.817188494012 | ehbond = -312.634736078843 | exstk = -148.411778352397 | ecoaxstk = 0 | edh = 28.3288340181032 | epot = -1215.26321244094 | etot = -945.754200060213
+469800  ekin = 144.163801922002 |  erot = 121.193328970755 | edyn = 265.357130892757 | ebond = 35.5967530588638 | eexcv = 0 | estk = -825.190535691003 | ehbond = -327.122785914775 | exstk = -143.034789536908 | ecoaxstk = 0 | edh = 28.4618257584167 | epot = -1231.28953232541 | etot = -965.932401432649
+469900  ekin = 131.550606262919 |  erot = 118.692918126822 | edyn = 250.24352438974 | ebond = 33.4360141477223 | eexcv = 0 | estk = -806.398714721257 | ehbond = -331.564883965844 | exstk = -147.007755421282 | ecoaxstk = 0 | edh = 28.4442717904031 | epot = -1223.09106817026 | etot = -972.847543780518
+470000  ekin = 137.890198593121 |  erot = 138.535342899533 | edyn = 276.425541492654 | ebond = 45.2358385207889 | eexcv = 0 | estk = -815.82886475602 | ehbond = -333.935448498435 | exstk = -150.13521446086 | ecoaxstk = 0 | edh = 28.4570098189147 | epot = -1226.20667937561 | etot = -949.781137882957
+470100  ekin = 130.927469427049 |  erot = 124.289292546034 | edyn = 255.216761973084 | ebond = 42.4058354237049 | eexcv = 0 | estk = -824.231407106405 | ehbond = -355.386704979334 | exstk = -150.602298211466 | ecoaxstk = 0 | edh = 28.8559482030083 | epot = -1258.95862667049 | etot = -1003.74186469741
+470200  ekin = 123.288062664373 |  erot = 141.750962534058 | edyn = 265.03902519843 | ebond = 40.6703718043908 | eexcv = 0 | estk = -829.743116619629 | ehbond = -349.694062014213 | exstk = -152.755757292676 | ecoaxstk = 0 | edh = 28.9800146682591 | epot = -1262.54254945387 | etot = -997.503524255437
+470300  ekin = 144.498502589616 |  erot = 134.73059656897 | edyn = 279.229099158586 | ebond = 47.0568346279472 | eexcv = 0 | estk = -843.79006975703 | ehbond = -336.174192070298 | exstk = -139.731342690329 | ecoaxstk = 0 | edh = 29.4158237180497 | epot = -1243.22294617166 | etot = -963.993847013074
+470400  ekin = 123.696663675545 |  erot = 129.913830084644 | edyn = 253.610493760189 | ebond = 44.4852302766046 | eexcv = 0 | estk = -816.777403487979 | ehbond = -337.393658965295 | exstk = -141.018882058486 | ecoaxstk = 0 | edh = 29.3204077960338 | epot = -1221.38430643912 | etot = -967.773812678932
+470500  ekin = 131.150180556216 |  erot = 127.453723377021 | edyn = 258.603903933237 | ebond = 48.6674996499034 | eexcv = 0 | estk = -805.41838179654 | ehbond = -344.662802625695 | exstk = -136.160994403829 | ecoaxstk = 0 | edh = 29.2690192974998 | epot = -1208.30565987866 | etot = -949.701755945424
+470600  ekin = 138.111461318031 |  erot = 120.961976959868 | edyn = 259.073438277899 | ebond = 46.1288787410833 | eexcv = 0 | estk = -830.943826308421 | ehbond = -342.238267041407 | exstk = -142.655422260409 | ecoaxstk = 0 | edh = 28.955268891471 | epot = -1240.75336797768 | etot = -981.679929699784
+470700  ekin = 136.506475746225 |  erot = 120.386446866512 | edyn = 256.892922612737 | ebond = 36.3729725480032 | eexcv = 0 | estk = -845.429426095008 | ehbond = -342.908506286049 | exstk = -133.818757900089 | ecoaxstk = 0 | edh = 29.4490470252156 | epot = -1256.33467070793 | etot = -999.44174809519
+470800  ekin = 121.343809461821 |  erot = 139.4931231476 | edyn = 260.836932609421 | ebond = 46.5480273180697 | eexcv = 0 | estk = -829.030000328006 | ehbond = -341.88659407936 | exstk = -142.043739613197 | ecoaxstk = 0 | edh = 29.4688917601702 | epot = -1236.94341494232 | etot = -976.106482332901
+470900  ekin = 135.883712366455 |  erot = 122.810796823546 | edyn = 258.694509190002 | ebond = 39.0921928216985 | eexcv = 0 | estk = -823.217807544294 | ehbond = -336.743683927841 | exstk = -142.445552268168 | ecoaxstk = 0 | edh = 29.1939633215017 | epot = -1234.1208875971 | etot = -975.426378407101
+471000  ekin = 118.713290404059 |  erot = 137.880358736038 | edyn = 256.593649140097 | ebond = 46.3240400845925 | eexcv = 0 | estk = -822.284389002925 | ehbond = -335.175137387793 | exstk = -140.122335374245 | ecoaxstk = 0 | edh = 28.8841562910473 | epot = -1222.37366538932 | etot = -965.780016249226
+471100  ekin = 117.170269003967 |  erot = 130.554940397848 | edyn = 247.725209401815 | ebond = 45.0384510428812 | eexcv = 0 | estk = -823.8734119689 | ehbond = -311.833625997035 | exstk = -144.328866904625 | ecoaxstk = 0 | edh = 29.0022559909769 | epot = -1205.9951978367 | etot = -958.269988434886
+471200  ekin = 145.179890342437 |  erot = 122.883380264091 | edyn = 268.063270606528 | ebond = 37.1920496049073 | eexcv = 0 | estk = -834.647650586171 | ehbond = -330.544856454252 | exstk = -143.413393532468 | ecoaxstk = 0 | edh = 28.7586039471655 | epot = -1242.65524702082 | etot = -974.59197641429
+471300  ekin = 132.409299622402 |  erot = 148.886592318418 | edyn = 281.29589194082 | ebond = 36.8113773022152 | eexcv = 0 | estk = -829.388002289968 | ehbond = -330.444220666386 | exstk = -136.759546935568 | ecoaxstk = 0 | edh = 29.0831970168941 | epot = -1230.69719557281 | etot = -949.401303631993
+471400  ekin = 138.645374609705 |  erot = 150.086715157051 | edyn = 288.732089766756 | ebond = 29.8805330204114 | eexcv = 0 | estk = -848.453596149688 | ehbond = -331.577795214482 | exstk = -136.99565280859 | ecoaxstk = 0 | edh = 29.0330146700086 | epot = -1258.11349648234 | etot = -969.381406715585
+471500  ekin = 128.106997240027 |  erot = 128.930667135582 | edyn = 257.037664375609 | ebond = 43.8267778925234 | eexcv = 0 | estk = -835.451632366036 | ehbond = -342.745858617606 | exstk = -144.545062678001 | ecoaxstk = 0 | edh = 28.9239782964687 | epot = -1249.99179747265 | etot = -992.954133097042
+471600  ekin = 122.754719003291 |  erot = 145.756234547933 | edyn = 268.510953551224 | ebond = 41.2897884466942 | eexcv = 0 | estk = -842.027738316303 | ehbond = -329.055689861956 | exstk = -143.08280308604 | ecoaxstk = 0 | edh = 28.9820710168911 | epot = -1243.89437180071 | etot = -975.38341824949
+471700  ekin = 123.034648015475 |  erot = 127.166933256013 | edyn = 250.201581271489 | ebond = 44.0771157350748 | eexcv = 0 | estk = -832.612184808726 | ehbond = -321.987954693317 | exstk = -149.828179293836 | ecoaxstk = 0 | edh = 28.568327488339 | epot = -1231.78287557246 | etot = -981.581294300976
+471800  ekin = 125.320234055143 |  erot = 127.221765011757 | edyn = 252.5419990669 | ebond = 46.1511521131263 | eexcv = 0 | estk = -830.242257208338 | ehbond = -320.538044506309 | exstk = -136.111276069939 | ecoaxstk = 0 | edh = 29.3742496544093 | epot = -1211.36617601705 | etot = -958.82417695015
+471900  ekin = 127.597228182696 |  erot = 128.111616324891 | edyn = 255.708844507587 | ebond = 30.9914035211197 | eexcv = 0.00610979458600755 | estk = -831.066224346385 | ehbond = -313.765177869195 | exstk = -149.062101204547 | ecoaxstk = 0 | edh = 28.9174655688962 | epot = -1233.97852453553 | etot = -978.269680027939
+472000  ekin = 119.732084196473 |  erot = 131.243135630989 | edyn = 250.975219827463 | ebond = 49.2315506009877 | eexcv = 0.132626909460045 | estk = -811.748268904092 | ehbond = -327.361870822753 | exstk = -153.290726151244 | ecoaxstk = 0 | edh = 29.0094027718226 | epot = -1214.02728559582 | etot = -963.052065768356
+472100  ekin = 138.468937783339 |  erot = 139.366580584302 | edyn = 277.835518367641 | ebond = 44.4114966476793 | eexcv = 0 | estk = -825.638357924684 | ehbond = -341.911010815874 | exstk = -145.870530242837 | ecoaxstk = 0 | edh = 29.2317385525352 | epot = -1239.77666378318 | etot = -961.941145415539
+472200  ekin = 124.805735295616 |  erot = 127.94343693578 | edyn = 252.749172231396 | ebond = 47.7635920125771 | eexcv = 0 | estk = -813.776478419117 | ehbond = -323.791238359567 | exstk = -142.156749925642 | ecoaxstk = 0 | edh = 29.5889015528573 | epot = -1202.37197313889 | etot = -949.622800907496
+472300  ekin = 140.450451061902 |  erot = 127.199384698801 | edyn = 267.649835760704 | ebond = 40.1196956589313 | eexcv = 0 | estk = -831.569200037267 | ehbond = -317.823116991157 | exstk = -149.225338201751 | ecoaxstk = 0 | edh = 28.8690857362497 | epot = -1229.62887383499 | etot = -961.97903807429
+472400  ekin = 122.442362100607 |  erot = 128.680353207491 | edyn = 251.122715308098 | ebond = 43.4545313309984 | eexcv = 0 | estk = -817.56251256096 | ehbond = -320.143250045337 | exstk = -145.124783426022 | ecoaxstk = 0 | edh = 28.9107561589609 | epot = -1210.46525854236 | etot = -959.342543234262
+472500  ekin = 140.732325161701 |  erot = 123.290546920204 | edyn = 264.022872081905 | ebond = 43.440806120521 | eexcv = 0 | estk = -815.093101339487 | ehbond = -320.768944092329 | exstk = -148.147700350259 | ecoaxstk = 0 | edh = 29.3784385736391 | epot = -1211.19050108792 | etot = -947.16762900601
+472600  ekin = 146.525600224382 |  erot = 140.307545107833 | edyn = 286.833145332216 | ebond = 46.6760930000747 | eexcv = 0.14082038254946 | estk = -829.372455291992 | ehbond = -314.353791576847 | exstk = -148.746630771626 | ecoaxstk = 0 | edh = 29.6777263803611 | epot = -1215.97823787748 | etot = -929.145092545264
+472700  ekin = 136.835339951016 |  erot = 145.08681816268 | edyn = 281.922158113696 | ebond = 45.6285328625392 | eexcv = 0 | estk = -812.993801514121 | ehbond = -313.247626507116 | exstk = -150.405807072874 | ecoaxstk = 0 | edh = 29.6805154619346 | epot = -1201.33818676964 | etot = -919.416028655942
+472800  ekin = 137.884913638109 |  erot = 122.611192996686 | edyn = 260.496106634795 | ebond = 44.2010106181851 | eexcv = 0 | estk = -826.051900934217 | ehbond = -311.987466412606 | exstk = -146.220016997572 | ecoaxstk = 0 | edh = 29.3115594406773 | epot = -1210.74681428553 | etot = -950.250707650739
+472900  ekin = 131.700156698617 |  erot = 137.112115843398 | edyn = 268.812272542015 | ebond = 42.6909459453824 | eexcv = 0 | estk = -844.914002017322 | ehbond = -311.961654150827 | exstk = -139.62850622533 | ecoaxstk = 0 | edh = 29.3173738756927 | epot = -1224.4958425724 | etot = -955.683570030389
+473000  ekin = 134.541328058497 |  erot = 123.737032686992 | edyn = 258.278360745489 | ebond = 37.973176819917 | eexcv = 0 | estk = -838.902912299382 | ehbond = -320.503100227099 | exstk = -148.271139079652 | ecoaxstk = 0 | edh = 29.9701533272807 | epot = -1239.73382145894 | etot = -981.455460713446
+473100  ekin = 136.873937802551 |  erot = 136.822540198825 | edyn = 273.696478001376 | ebond = 38.3866589581291 | eexcv = 0 | estk = -825.149563043411 | ehbond = -343.85561241244 | exstk = -138.022850638089 | ecoaxstk = 0 | edh = 29.4815467464457 | epot = -1239.15982038936 | etot = -965.463342387989
+473200  ekin = 141.911718178704 |  erot = 129.915766590989 | edyn = 271.827484769693 | ebond = 40.7259826339781 | eexcv = 0 | estk = -827.129516024963 | ehbond = -321.323141399583 | exstk = -154.096746151864 | ecoaxstk = 0 | edh = 29.1138708578455 | epot = -1232.70955008459 | etot = -960.882065314894
+473300  ekin = 135.792013996901 |  erot = 134.000292863746 | edyn = 269.792306860647 | ebond = 40.6030046919721 | eexcv = 0 | estk = -833.188601657114 | ehbond = -319.883640087486 | exstk = -138.209439678615 | ecoaxstk = 0 | edh = 29.7413828119796 | epot = -1220.93729391926 | etot = -951.144987058616
+473400  ekin = 124.273190778879 |  erot = 140.329081851299 | edyn = 264.602272630178 | ebond = 49.6163272711048 | eexcv = 0 | estk = -806.753918045226 | ehbond = -340.885734381198 | exstk = -147.946050285376 | ecoaxstk = 0 | edh = 29.261113593175 | epot = -1216.70826184752 | etot = -952.105989217343
+473500  ekin = 140.405868851692 |  erot = 127.161662571664 | edyn = 267.567531423356 | ebond = 41.6745080182741 | eexcv = 0 | estk = -818.32960760687 | ehbond = -343.6820344486 | exstk = -148.095152710976 | ecoaxstk = 0 | edh = 29.2270260311457 | epot = -1239.20526071703 | etot = -971.63772929367
+473600  ekin = 128.003283248031 |  erot = 144.956411671298 | edyn = 272.959694919329 | ebond = 43.4474335374662 | eexcv = 0 | estk = -815.153498366672 | ehbond = -330.193223300605 | exstk = -141.84520120051 | ecoaxstk = 0 | edh = 29.1753866571737 | epot = -1214.56910267315 | etot = -941.609407753818
+473700  ekin = 125.677492418453 |  erot = 133.610227132969 | edyn = 259.287719551422 | ebond = 35.9531757843841 | eexcv = 0 | estk = -814.551208635025 | ehbond = -322.224253846881 | exstk = -157.840133335296 | ecoaxstk = 0 | edh = 28.971570170913 | epot = -1229.69084986191 | etot = -970.403130310484
+473800  ekin = 120.561314381059 |  erot = 116.710477737451 | edyn = 237.27179211851 | ebond = 38.1000766406363 | eexcv = 0 | estk = -805.367871108607 | ehbond = -329.48060145777 | exstk = -152.706450942481 | ecoaxstk = 0 | edh = 28.7759315191866 | epot = -1220.67891534903 | etot = -983.407123230525
+473900  ekin = 126.113246435775 |  erot = 131.646019881985 | edyn = 257.75926631776 | ebond = 44.6221432601791 | eexcv = 0 | estk = -817.009105402458 | ehbond = -342.264345132156 | exstk = -148.465874628206 | ecoaxstk = 0 | edh = 29.2454970531024 | epot = -1233.87168484954 | etot = -976.112418531779
+474000  ekin = 138.204156722735 |  erot = 128.213354526422 | edyn = 266.417511249157 | ebond = 39.6634771591078 | eexcv = 0 | estk = -802.778268086804 | ehbond = -342.075523033819 | exstk = -151.67214846692 | ecoaxstk = 0 | edh = 28.4431656217351 | epot = -1228.4192968067 | etot = -962.001785557543
+474100  ekin = 129.13954960695 |  erot = 129.804570818648 | edyn = 258.944120425598 | ebond = 38.3640329762672 | eexcv = 0 | estk = -810.050340103924 | ehbond = -323.825895210555 | exstk = -157.816753764504 | ecoaxstk = 0 | edh = 28.8660454456465 | epot = -1224.46291065707 | etot = -965.518790231471
+474200  ekin = 134.761542723346 |  erot = 132.397928519807 | edyn = 267.159471243153 | ebond = 43.2639995220161 | eexcv = 0 | estk = -822.078569027007 | ehbond = -326.099869490044 | exstk = -140.853812560247 | ecoaxstk = 0 | edh = 29.520392526366 | epot = -1216.24785902892 | etot = -949.088387785762
+474300  ekin = 139.187446238549 |  erot = 126.758073208077 | edyn = 265.945519446626 | ebond = 49.1681246568147 | eexcv = 0 | estk = -811.338532947253 | ehbond = -337.139665341093 | exstk = -138.99307214779 | ecoaxstk = 0 | edh = 29.791048096677 | epot = -1208.51209768264 | etot = -942.566578236017
+474400  ekin = 131.3569375642 |  erot = 135.718023301294 | edyn = 267.074960865494 | ebond = 34.0082264683358 | eexcv = 0 | estk = -796.245400169012 | ehbond = -327.404877806144 | exstk = -148.735979649043 | ecoaxstk = 0 | edh = 29.4587160721867 | epot = -1208.91931508368 | etot = -941.844354218183
+474500  ekin = 127.933603143709 |  erot = 134.40316572217 | edyn = 262.336768865879 | ebond = 39.8858422694242 | eexcv = 0 | estk = -815.527096529805 | ehbond = -325.318316675403 | exstk = -147.454321816167 | ecoaxstk = 0 | edh = 29.0729006005404 | epot = -1219.34099215141 | etot = -957.004223285533
+474600  ekin = 142.435447959674 |  erot = 134.303468726021 | edyn = 276.738916685695 | ebond = 37.1532210585404 | eexcv = 0 | estk = -817.587175020843 | ehbond = -342.115438839163 | exstk = -137.660983491917 | ecoaxstk = 0 | edh = 29.1255820480923 | epot = -1231.08479424529 | etot = -954.345877559595
+474700  ekin = 130.396783335175 |  erot = 122.900753660388 | edyn = 253.297536995563 | ebond = 39.9651414054005 | eexcv = 0 | estk = -832.87106526918 | ehbond = -336.257218800179 | exstk = -142.343822787145 | ecoaxstk = 0 | edh = 28.6788301214189 | epot = -1242.82813532968 | etot = -989.530598334122
+474800  ekin = 125.660807142553 |  erot = 137.207586116893 | edyn = 262.868393259446 | ebond = 44.0823160692488 | eexcv = 0 | estk = -819.273753099804 | ehbond = -321.843083481042 | exstk = -150.118337150776 | ecoaxstk = 0 | edh = 28.4540981490403 | epot = -1218.69875951333 | etot = -955.830366253887
+474900  ekin = 127.11899413037 |  erot = 130.41131410055 | edyn = 257.53030823092 | ebond = 36.3241115708844 | eexcv = 0 | estk = -811.919530542707 | ehbond = -328.673096537511 | exstk = -143.497483158574 | ecoaxstk = 0 | edh = 28.6922578083801 | epot = -1219.07374085953 | etot = -961.543432628608
+475000  ekin = 133.258078048144 |  erot = 126.399017334542 | edyn = 259.657095382687 | ebond = 35.1959222250837 | eexcv = 0 | estk = -803.9112167175 | ehbond = -328.804452368806 | exstk = -148.024296990125 | ecoaxstk = 0 | edh = 28.3106150398928 | epot = -1217.23342881145 | etot = -957.576333428768
+475100  ekin = 127.275626714662 |  erot = 121.828780537419 | edyn = 249.104407252081 | ebond = 49.3917219680346 | eexcv = 0 | estk = -825.302278515587 | ehbond = -334.001044719396 | exstk = -152.295730460567 | ecoaxstk = 0 | edh = 28.3868643424937 | epot = -1233.82046738502 | etot = -984.71606013294
+475200  ekin = 133.775647606045 |  erot = 128.590008700103 | edyn = 262.365656306148 | ebond = 35.3840544649259 | eexcv = 0 | estk = -803.906900409344 | ehbond = -350.904908636746 | exstk = -151.286510393355 | ecoaxstk = 0 | edh = 27.9823071708126 | epot = -1242.73195780371 | etot = -980.366301497558
+475300  ekin = 130.779665299691 |  erot = 142.06103496603 | edyn = 272.840700265722 | ebond = 41.8487983274567 | eexcv = 0 | estk = -804.463538739826 | ehbond = -348.96683220853 | exstk = -151.173303753773 | ecoaxstk = 0 | edh = 28.2268761388704 | epot = -1234.5280002358 | etot = -961.68729997008
+475400  ekin = 133.50050032873 |  erot = 121.93253936558 | edyn = 255.43303969431 | ebond = 32.3260875632741 | eexcv = 0 | estk = -796.569700528974 | ehbond = -340.334153147848 | exstk = -154.741399905901 | ecoaxstk = 0 | edh = 27.5326045306689 | epot = -1231.78656148878 | etot = -976.35352179447
+475500  ekin = 127.184103180024 |  erot = 126.846103897805 | edyn = 254.030207077829 | ebond = 39.8162277304 | eexcv = 0 | estk = -811.207083198054 | ehbond = -330.588112426825 | exstk = -153.685580149668 | ecoaxstk = 0 | edh = 28.039789068823 | epot = -1227.62475897532 | etot = -973.594551897494
+475600  ekin = 118.479935310831 |  erot = 134.242947288942 | edyn = 252.722882599773 | ebond = 29.5989322116606 | eexcv = 0 | estk = -793.844773692793 | ehbond = -325.621967424674 | exstk = -136.410857248719 | ecoaxstk = 0 | edh = 28.2230245452774 | epot = -1198.05564160925 | etot = -945.332759009475
+475700  ekin = 143.554415146745 |  erot = 124.721045131621 | edyn = 268.275460278366 | ebond = 47.9693008756792 | eexcv = 0 | estk = -810.53342419855 | ehbond = -356.649749272172 | exstk = -152.261695499391 | ecoaxstk = 0 | edh = 28.3173680156845 | epot = -1243.15820007875 | etot = -974.882739800383
+475800  ekin = 129.46905904448 |  erot = 133.962560713259 | edyn = 263.43161975774 | ebond = 38.8527151621864 | eexcv = 0 | estk = -825.541232186179 | ehbond = -339.794845895076 | exstk = -145.110875644193 | ecoaxstk = 0 | edh = 28.4517342305473 | epot = -1243.14250433271 | etot = -979.710884574975
+475900  ekin = 137.911274236965 |  erot = 136.182510015684 | edyn = 274.093784252649 | ebond = 37.4192192256813 | eexcv = 0 | estk = -833.47143615201 | ehbond = -347.49311807698 | exstk = -144.155182475891 | ecoaxstk = 0 | edh = 28.3954491666868 | epot = -1259.30506831251 | etot = -985.211284059863
+476000  ekin = 130.916240582148 |  erot = 129.650626890822 | edyn = 260.566867472969 | ebond = 34.6277379105641 | eexcv = 0 | estk = -810.261175538512 | ehbond = -355.868096665596 | exstk = -147.091239681841 | ecoaxstk = 0 | edh = 29.2839205976562 | epot = -1249.30885337773 | etot = -988.74198590476
+476100  ekin = 144.843366225947 |  erot = 145.762578602198 | edyn = 290.605944828145 | ebond = 46.935818650495 | eexcv = 0 | estk = -811.467795115657 | ehbond = -341.268823241462 | exstk = -148.779608564193 | ecoaxstk = 0 | edh = 28.981413429164 | epot = -1225.59899484165 | etot = -934.993050013508
+476200  ekin = 123.003782932763 |  erot = 142.52361360244 | edyn = 265.527396535203 | ebond = 40.0441024849673 | eexcv = 0 | estk = -808.625082294794 | ehbond = -353.562437742592 | exstk = -134.706610528386 | ecoaxstk = 0 | edh = 29.4849006601392 | epot = -1227.36512742067 | etot = -961.837730885463
+476300  ekin = 117.811447566117 |  erot = 146.582856599915 | edyn = 264.394304166032 | ebond = 45.2010867002354 | eexcv = 0 | estk = -813.140588378988 | ehbond = -336.554620145908 | exstk = -146.644214252575 | ecoaxstk = 0 | edh = 29.3185506967505 | epot = -1221.81978538048 | etot = -957.425481214453
+476400  ekin = 134.842259647466 |  erot = 140.077172480532 | edyn = 274.919432127998 | ebond = 51.6171318858205 | eexcv = 0 | estk = -840.203903319978 | ehbond = -329.73565537597 | exstk = -152.275451351196 | ecoaxstk = 0 | edh = 29.4822429240912 | epot = -1241.11563523723 | etot = -966.196203109234
+476500  ekin = 117.487580781605 |  erot = 136.379177099568 | edyn = 253.866757881173 | ebond = 39.9421114917855 | eexcv = 0 | estk = -823.535093832547 | ehbond = -311.396136810934 | exstk = -151.887584279555 | ecoaxstk = 0 | edh = 29.2753349265119 | epot = -1217.60136850474 | etot = -963.734610623566
+476600  ekin = 141.520494983988 |  erot = 135.593885328264 | edyn = 277.114380312252 | ebond = 38.9818521228102 | eexcv = 0 | estk = -829.716919122703 | ehbond = -312.551980020255 | exstk = -145.734189936288 | ecoaxstk = 0 | edh = 29.6800783948063 | epot = -1219.34115856163 | etot = -942.226778249377
+476700  ekin = 133.397967062499 |  erot = 137.271611767771 | edyn = 270.66957883027 | ebond = 35.2612326266602 | eexcv = 0 | estk = -820.64060760167 | ehbond = -322.750463223647 | exstk = -138.954767782122 | ecoaxstk = 0 | edh = 30.0468216659756 | epot = -1217.0377843148 | etot = -946.368205484533
+476800  ekin = 147.434723193561 |  erot = 152.986466826659 | edyn = 300.42119002022 | ebond = 37.0714088020724 | eexcv = 0.00805146624898879 | estk = -818.602627295399 | ehbond = -329.065304841926 | exstk = -148.150193671748 | ecoaxstk = 0 | edh = 30.232097508552 | epot = -1228.5065680322 | etot = -928.085378011979
+476900  ekin = 135.494613083264 |  erot = 144.818270673006 | edyn = 280.31288375627 | ebond = 44.8954284649165 | eexcv = 0 | estk = -813.984319203831 | ehbond = -335.294970226638 | exstk = -144.888077723374 | ecoaxstk = 0 | edh = 29.8443677185349 | epot = -1219.42757097039 | etot = -939.114687214121
+477000  ekin = 129.471756452928 |  erot = 139.296047840406 | edyn = 268.767804293334 | ebond = 38.0806727078926 | eexcv = 0 | estk = -812.867966306387 | ehbond = -336.700238646488 | exstk = -147.320431095856 | ecoaxstk = 0 | edh = 29.9905112768737 | epot = -1228.81745206396 | etot = -960.04964777063
+477100  ekin = 125.993906111763 |  erot = 148.770547571678 | edyn = 274.764453683441 | ebond = 42.7265256439095 | eexcv = 0 | estk = -818.144303108988 | ehbond = -333.762939766777 | exstk = -150.361877379899 | ecoaxstk = 0 | edh = 29.4475007839179 | epot = -1230.09509382784 | etot = -955.330640144395
+477200  ekin = 139.579517421788 |  erot = 120.563644235195 | edyn = 260.143161656983 | ebond = 41.7930162589352 | eexcv = 0 | estk = -834.798365721913 | ehbond = -319.036410257475 | exstk = -144.860273516654 | ecoaxstk = 0 | edh = 30.3095387882908 | epot = -1226.59249444882 | etot = -966.449332791833
+477300  ekin = 133.704309418132 |  erot = 144.764985604387 | edyn = 278.469295022519 | ebond = 45.2587273571778 | eexcv = 0.0148564515887422 | estk = -813.345738578515 | ehbond = -325.825812586092 | exstk = -145.803752129442 | ecoaxstk = 0 | edh = 30.1805994936177 | epot = -1209.52111999167 | etot = -931.051824969146
+477400  ekin = 133.047958755149 |  erot = 123.674741432252 | edyn = 256.722700187401 | ebond = 52.1763963913105 | eexcv = 0 | estk = -801.436364171489 | ehbond = -336.764679780409 | exstk = -148.595697532809 | ecoaxstk = 0 | edh = 30.1077871311391 | epot = -1204.51255796226 | etot = -947.789857774857
+477500  ekin = 122.785759790755 |  erot = 133.101700847503 | edyn = 255.887460638259 | ebond = 49.7435459665307 | eexcv = 0 | estk = -825.215507047308 | ehbond = -336.756367928046 | exstk = -141.611552115356 | ecoaxstk = 0 | edh = 30.2278818726393 | epot = -1223.61199925154 | etot = -967.724538613282
+477600  ekin = 146.121368027666 |  erot = 131.486999922225 | edyn = 277.608367949891 | ebond = 47.275737175623 | eexcv = 0 | estk = -830.101967631126 | ehbond = -339.143354661106 | exstk = -142.221941816717 | ecoaxstk = 0 | edh = 29.9388383526952 | epot = -1234.25268858063 | etot = -956.644320630739
+477700  ekin = 145.657052217453 |  erot = 148.013458322834 | edyn = 293.670510540287 | ebond = 32.7303886079874 | eexcv = 0 | estk = -822.337667196317 | ehbond = -326.104287918368 | exstk = -146.561033769668 | ecoaxstk = 0 | edh = 29.8193805899449 | epot = -1232.45321968642 | etot = -938.782709146135
+477800  ekin = 138.62976594068 |  erot = 118.551543245133 | edyn = 257.181309185813 | ebond = 46.1292292962831 | eexcv = 0 | estk = -808.324967948474 | ehbond = -335.437174098883 | exstk = -138.902360337753 | ecoaxstk = 0 | edh = 30.0383608697641 | epot = -1206.49691221906 | etot = -949.31560303325
+477900  ekin = 116.263730204771 |  erot = 142.398109026 | edyn = 258.661839230772 | ebond = 37.8147471936592 | eexcv = 0 | estk = -810.504884768683 | ehbond = -332.239602161865 | exstk = -137.861976273318 | ecoaxstk = 0 | edh = 29.786583407734 | epot = -1213.00513260247 | etot = -954.343293371702
+478000  ekin = 131.288306991492 |  erot = 126.310797276775 | edyn = 257.599104268267 | ebond = 39.2966327687282 | eexcv = 0 | estk = -829.515058817685 | ehbond = -326.416716843305 | exstk = -133.087038675351 | ecoaxstk = 0 | edh = 30.0916642685048 | epot = -1219.63051729911 | etot = -962.031413030841
+478100  ekin = 138.935734411857 |  erot = 131.589510909309 | edyn = 270.525245321165 | ebond = 39.8796985712828 | eexcv = 0 | estk = -829.293938717917 | ehbond = -330.434138738001 | exstk = -136.117263805486 | ecoaxstk = 0 | edh = 29.5895141452482 | epot = -1226.37612854487 | etot = -955.850883223707
+478200  ekin = 129.217319165828 |  erot = 130.551339418319 | edyn = 259.768658584147 | ebond = 39.4146401681227 | eexcv = 0 | estk = -811.70218482388 | ehbond = -334.010337946197 | exstk = -147.769056713992 | ecoaxstk = 0 | edh = 29.3124994677598 | epot = -1224.75443984819 | etot = -964.98578126404
+478300  ekin = 127.296757063811 |  erot = 122.266116474973 | edyn = 249.562873538784 | ebond = 44.9440445058054 | eexcv = 0 | estk = -828.389633935277 | ehbond = -342.030084136564 | exstk = -152.978061686925 | ecoaxstk = 0 | edh = 29.4369872850455 | epot = -1249.01674796791 | etot = -999.453874429131
+478400  ekin = 117.830255579927 |  erot = 125.354880056681 | edyn = 243.185135636608 | ebond = 45.8592758042661 | eexcv = 0 | estk = -827.933561137486 | ehbond = -329.767291103086 | exstk = -137.812835450018 | ecoaxstk = 0 | edh = 29.7330317287119 | epot = -1219.92138015761 | etot = -976.736244521004
+478500  ekin = 129.596351388626 |  erot = 132.454409417876 | edyn = 262.050760806502 | ebond = 49.6718270620276 | eexcv = 0 | estk = -818.223091662927 | ehbond = -351.815565576422 | exstk = -138.481195985399 | ecoaxstk = 0 | edh = 29.2861332923331 | epot = -1229.56189287039 | etot = -967.511132063886
+478600  ekin = 129.040837637135 |  erot = 138.156948936373 | edyn = 267.197786573507 | ebond = 45.6354513536031 | eexcv = 0 | estk = -833.460459602683 | ehbond = -334.11717360883 | exstk = -144.873560818261 | ecoaxstk = 0 | edh = 29.0706722776712 | epot = -1237.7450703985 | etot = -970.547283824992
+478700  ekin = 120.806593442423 |  erot = 136.065150845339 | edyn = 256.871744287762 | ebond = 50.5625168274876 | eexcv = 0 | estk = -814.436708750871 | ehbond = -337.118449042349 | exstk = -135.990754882155 | ecoaxstk = 0 | edh = 29.3487962715588 | epot = -1207.63459957633 | etot = -950.762855288567
+478800  ekin = 129.53543202256 |  erot = 143.707645538344 | edyn = 273.243077560903 | ebond = 39.4955599092939 | eexcv = 0 | estk = -809.361817492632 | ehbond = -336.791011040121 | exstk = -144.883028577708 | ecoaxstk = 0 | edh = 29.3012481038835 | epot = -1222.23904909728 | etot = -948.99597153638
+478900  ekin = 126.09177911975 |  erot = 140.490690496433 | edyn = 266.582469616183 | ebond = 44.6621816276213 | eexcv = 0 | estk = -816.212140512957 | ehbond = -322.270480807472 | exstk = -140.43779090687 | ecoaxstk = 0 | edh = 29.4234527114722 | epot = -1204.83477788821 | etot = -938.252308272022
+479000  ekin = 133.208802770787 |  erot = 138.163916062099 | edyn = 271.372718832886 | ebond = 46.4487941169196 | eexcv = 0 | estk = -800.960472298459 | ehbond = -333.707137367625 | exstk = -144.115659856894 | ecoaxstk = 0 | edh = 29.0171850187716 | epot = -1203.31729038729 | etot = -931.944571554401
+479100  ekin = 120.952969609947 |  erot = 126.267162270212 | edyn = 247.220131880159 | ebond = 52.1027843888082 | eexcv = 0 | estk = -817.736445573832 | ehbond = -337.916873054476 | exstk = -142.158322386669 | ecoaxstk = 0 | edh = 29.4496702674718 | epot = -1216.2591863587 | etot = -969.039054478538
+479200  ekin = 126.810770452399 |  erot = 125.56612841381 | edyn = 252.376898866209 | ebond = 52.8041809718333 | eexcv = 0 | estk = -834.257271008014 | ehbond = -348.832438551189 | exstk = -131.513535908983 | ecoaxstk = 0 | edh = 30.2378101195674 | epot = -1231.56125437679 | etot = -979.184355510577
+479300  ekin = 132.186436766343 |  erot = 128.215210531341 | edyn = 260.401647297684 | ebond = 38.0409592928189 | eexcv = 0 | estk = -837.643560188467 | ehbond = -335.488113308605 | exstk = -143.867451082717 | ecoaxstk = 0 | edh = 30.4756368978621 | epot = -1248.48252838911 | etot = -988.080881091424
+479400  ekin = 139.593199604748 |  erot = 136.504032513648 | edyn = 276.097232118397 | ebond = 41.7142738165896 | eexcv = 0 | estk = -833.836396189765 | ehbond = -336.060062937477 | exstk = -132.708906252524 | ecoaxstk = 0 | edh = 30.3906676246661 | epot = -1230.50042393851 | etot = -954.403191820113
+479500  ekin = 124.982764211764 |  erot = 129.366455157893 | edyn = 254.349219369656 | ebond = 40.6360247759672 | eexcv = 0 | estk = -821.269143235358 | ehbond = -320.343632302974 | exstk = -130.62387939078 | ecoaxstk = 0 | edh = 30.625650214995 | epot = -1200.97497993815 | etot = -946.625760568493
+479600  ekin = 136.102273155636 |  erot = 142.285512509278 | edyn = 278.387785664915 | ebond = 46.9659241984133 | eexcv = 0 | estk = -846.774137912641 | ehbond = -321.531413034231 | exstk = -134.249796167586 | ecoaxstk = 0 | edh = 30.1883808649088 | epot = -1225.40104205114 | etot = -947.013256386221
+479700  ekin = 136.425363063988 |  erot = 129.841156235131 | edyn = 266.266519299119 | ebond = 40.30919530056 | eexcv = 0 | estk = -842.538276861527 | ehbond = -307.06083563693 | exstk = -138.015971787391 | ecoaxstk = 0 | edh = 30.4386423374151 | epot = -1216.86724664787 | etot = -950.600727348754
+479800  ekin = 135.060191639505 |  erot = 148.747897203841 | edyn = 283.808088843346 | ebond = 36.6615744931973 | eexcv = 0 | estk = -859.780472386429 | ehbond = -314.655095526706 | exstk = -132.92542063085 | ecoaxstk = 0 | edh = 30.3850819818976 | epot = -1240.31433206889 | etot = -956.506243225544
+479900  ekin = 127.169023168147 |  erot = 128.555434697196 | edyn = 255.724457865343 | ebond = 50.0172624384265 | eexcv = 0 | estk = -828.39951750568 | ehbond = -311.555457188627 | exstk = -134.520578999232 | ecoaxstk = 0 | edh = 30.9362935896764 | epot = -1193.52199766544 | etot = -937.797539800093
+480000  ekin = 142.527570316338 |  erot = 138.473063600413 | edyn = 281.000633916751 | ebond = 43.8044663852731 | eexcv = 0 | estk = -808.271414977273 | ehbond = -331.490396293407 | exstk = -139.250991115764 | ecoaxstk = 0 | edh = 30.4026512978996 | epot = -1204.80568470327 | etot = -923.805050786519
+480100  ekin = 145.117219185097 |  erot = 142.06136157122 | edyn = 287.178580756317 | ebond = 49.3516750192857 | eexcv = 0 | estk = -826.150489561864 | ehbond = -322.644039595804 | exstk = -139.090900646259 | ecoaxstk = 0 | edh = 30.197993709242 | epot = -1208.3357610754 | etot = -921.157180319082
+480200  ekin = 163.900813995529 |  erot = 132.192299207227 | edyn = 296.093113202755 | ebond = 42.7166144489441 | eexcv = 0 | estk = -835.833003526937 | ehbond = -327.572246552688 | exstk = -130.696297391185 | ecoaxstk = 0 | edh = 29.9841590142544 | epot = -1221.40077400761 | etot = -925.307660804855
+480300  ekin = 143.838410104908 |  erot = 134.789801182319 | edyn = 278.628211287227 | ebond = 43.6230546335843 | eexcv = 0 | estk = -833.444331658972 | ehbond = -313.314766687484 | exstk = -138.66579263636 | ecoaxstk = 0 | edh = 30.1712254395682 | epot = -1211.63061090966 | etot = -933.002399622438
+480400  ekin = 133.330315926459 |  erot = 131.549295124474 | edyn = 264.879611050933 | ebond = 37.8025088972723 | eexcv = 0 | estk = -825.757804612453 | ehbond = -323.236709624064 | exstk = -140.201224065156 | ecoaxstk = 0 | edh = 30.0493531455523 | epot = -1221.34387625885 | etot = -956.464265207915
+480500  ekin = 126.281150014402 |  erot = 131.723585697583 | edyn = 258.004735711984 | ebond = 40.3107344009251 | eexcv = 0 | estk = -828.222161659985 | ehbond = -329.443323524808 | exstk = -136.655929079965 | ecoaxstk = 0 | edh = 30.2934506346123 | epot = -1223.71722922922 | etot = -965.712493517237
+480600  ekin = 131.345707710422 |  erot = 121.968712300746 | edyn = 253.314420011168 | ebond = 47.634319651925 | eexcv = 0 | estk = -850.255693769622 | ehbond = -307.552080707862 | exstk = -131.69887637604 | ecoaxstk = 0 | edh = 30.2833156365197 | epot = -1211.58901556508 | etot = -958.274595553912
+480700  ekin = 140.919767774824 |  erot = 117.253651243825 | edyn = 258.173419018649 | ebond = 41.7696231951671 | eexcv = 0 | estk = -834.702376872522 | ehbond = -330.112990685762 | exstk = -147.957751143569 | ecoaxstk = 0 | edh = 29.8246700430139 | epot = -1241.17882546367 | etot = -983.005406445023
+480800  ekin = 128.05323701476 |  erot = 127.448056849021 | edyn = 255.501293863781 | ebond = 35.447994581602 | eexcv = 0 | estk = -838.023579029765 | ehbond = -327.169656464263 | exstk = -138.298237740475 | ecoaxstk = 0 | edh = 30.0072490310944 | epot = -1238.03622962181 | etot = -982.534935758026
+480900  ekin = 111.956944464083 |  erot = 141.909336923674 | edyn = 253.866281387757 | ebond = 37.9538369098669 | eexcv = 0 | estk = -827.038833012045 | ehbond = -331.053823547216 | exstk = -144.6168477665 | ecoaxstk = 0 | edh = 30.2013655017227 | epot = -1234.55430191417 | etot = -980.688020526415
+481000  ekin = 134.464047637345 |  erot = 133.144230135343 | edyn = 267.608277772688 | ebond = 40.5601972480694 | eexcv = 0 | estk = -854.798186744845 | ehbond = -324.205072736506 | exstk = -135.22084454365 | ecoaxstk = 0 | edh = 30.5959170373094 | epot = -1243.06798973962 | etot = -975.459711966935
+481100  ekin = 124.173459067928 |  erot = 116.378841442498 | edyn = 240.552300510426 | ebond = 51.3686635226743 | eexcv = 0 | estk = -841.869711656683 | ehbond = -324.269196521326 | exstk = -142.409428719939 | ecoaxstk = 0 | edh = 29.5051448419464 | epot = -1227.67452853333 | etot = -987.1222280229
+481200  ekin = 131.944653930409 |  erot = 130.932749890447 | edyn = 262.877403820856 | ebond = 42.6448484320716 | eexcv = 0 | estk = -842.80805959978 | ehbond = -310.72305547363 | exstk = -146.567596788856 | ecoaxstk = 0 | edh = 29.6655730069594 | epot = -1227.78829042324 | etot = -964.910886602379
+481300  ekin = 125.818653888426 |  erot = 130.23515427711 | edyn = 256.053808165536 | ebond = 41.6009852820856 | eexcv = 0 | estk = -841.88498684177 | ehbond = -301.149269562356 | exstk = -151.487608889665 | ecoaxstk = 0 | edh = 29.7550468909829 | epot = -1223.16583312072 | etot = -967.112024955187
+481400  ekin = 134.621127313558 |  erot = 140.605173610456 | edyn = 275.226300924014 | ebond = 39.3653893127932 | eexcv = 0 | estk = -814.82619517235 | ehbond = -316.756181920747 | exstk = -142.010488562506 | ecoaxstk = 0 | edh = 29.0805846731351 | epot = -1205.14689166967 | etot = -929.920590745661
+481500  ekin = 132.473565411149 |  erot = 136.30422801548 | edyn = 268.777793426629 | ebond = 47.3574126079559 | eexcv = 0 | estk = -822.137758072446 | ehbond = -326.420178633135 | exstk = -142.514175654959 | ecoaxstk = 0 | edh = 29.1899375407797 | epot = -1214.5247622118 | etot = -945.746968785176
+481600  ekin = 140.595635743001 |  erot = 144.094901259574 | edyn = 284.690537002575 | ebond = 50.1174030017814 | eexcv = 0 | estk = -821.875987365215 | ehbond = -327.821092704617 | exstk = -134.128362421231 | ecoaxstk = 0 | edh = 29.2850291714896 | epot = -1204.42301031779 | etot = -919.732473315217
+481700  ekin = 144.928318656615 |  erot = 126.667217020811 | edyn = 271.595535677426 | ebond = 51.4135986922131 | eexcv = 0 | estk = -827.095588190633 | ehbond = -314.902039023319 | exstk = -139.082215140615 | ecoaxstk = 0 | edh = 29.0352989024797 | epot = -1200.63094475987 | etot = -929.035409082448
+481800  ekin = 143.5760569004 |  erot = 125.311308635016 | edyn = 268.887365535416 | ebond = 42.7674161429045 | eexcv = 0 | estk = -827.476009574467 | ehbond = -321.674764962677 | exstk = -148.367389732192 | ecoaxstk = 0 | edh = 28.5283459069368 | epot = -1226.2224022195 | etot = -957.335036684079
+481900  ekin = 127.351758530586 |  erot = 123.813071563213 | edyn = 251.164830093799 | ebond = 48.1358570856727 | eexcv = 0 | estk = -819.37588339674 | ehbond = -336.545212228099 | exstk = -138.128886258231 | ecoaxstk = 0 | edh = 29.0175233453037 | epot = -1216.89660145209 | etot = -965.731771358295
+482000  ekin = 124.111271092731 |  erot = 133.43018161696 | edyn = 257.541452709691 | ebond = 45.2176383019801 | eexcv = 0 | estk = -821.653872182467 | ehbond = -339.32728505779 | exstk = -133.954856338855 | ecoaxstk = 0 | edh = 29.0823989692915 | epot = -1220.63597630784 | etot = -963.09452359815
+482100  ekin = 138.363497072219 |  erot = 124.50094991443 | edyn = 262.864446986649 | ebond = 39.9982881655145 | eexcv = 0 | estk = -835.570423277223 | ehbond = -332.413464992714 | exstk = -142.767181706635 | ecoaxstk = 0 | edh = 28.8800464441465 | epot = -1241.87273536691 | etot = -979.008288380262
+482200  ekin = 136.378614138693 |  erot = 128.696874518874 | edyn = 265.075488657566 | ebond = 51.672227487119 | eexcv = 0 | estk = -830.694422154746 | ehbond = -336.522333753383 | exstk = -135.998413647874 | ecoaxstk = 0 | edh = 29.110980188867 | epot = -1222.43196188002 | etot = -957.356473222451
+482300  ekin = 125.449466484273 |  erot = 134.875057061275 | edyn = 260.324523545549 | ebond = 31.139997629252 | eexcv = 0 | estk = -806.059117057918 | ehbond = -333.76797839743 | exstk = -141.570517786934 | ecoaxstk = 0 | edh = 29.0432002359843 | epot = -1221.21441537705 | etot = -960.889891831497
+482400  ekin = 134.786017402765 |  erot = 125.097977958692 | edyn = 259.883995361457 | ebond = 36.8089502707053 | eexcv = 0 | estk = -827.116300098743 | ehbond = -331.628820909947 | exstk = -150.300298396825 | ecoaxstk = 0 | edh = 29.2326441788845 | epot = -1243.00382495593 | etot = -983.119829594468
+482500  ekin = 123.168022162283 |  erot = 139.25417930819 | edyn = 262.422201470473 | ebond = 33.3017002376617 | eexcv = 0.564692602663602 | estk = -827.314548297381 | ehbond = -334.696271050676 | exstk = -147.92834496774 | ecoaxstk = 0 | edh = 29.6426560806559 | epot = -1246.43011539482 | etot = -984.007913924342
+482600  ekin = 123.628739408702 |  erot = 122.409869541065 | edyn = 246.038608949767 | ebond = 40.5546020770986 | eexcv = 0 | estk = -820.136077031227 | ehbond = -322.247491396175 | exstk = -144.710611814268 | ecoaxstk = 0 | edh = 29.5096757010405 | epot = -1217.02990246353 | etot = -970.991293513763
+482700  ekin = 141.117495266154 |  erot = 147.243156152778 | edyn = 288.360651418932 | ebond = 39.477868798311 | eexcv = 0 | estk = -836.398773448432 | ehbond = -323.753035763304 | exstk = -150.603137472978 | ecoaxstk = 0 | edh = 29.5546107198092 | epot = -1241.72246716659 | etot = -953.361815747662
+482800  ekin = 147.922577675312 |  erot = 139.046735765063 | edyn = 286.969313440375 | ebond = 41.8853640776183 | eexcv = 0 | estk = -824.677233758398 | ehbond = -309.542523146616 | exstk = -143.892148237914 | ecoaxstk = 0 | edh = 29.7114971349496 | epot = -1206.51504393036 | etot = -919.545730489985
+482900  ekin = 149.781673549187 |  erot = 121.554643361396 | edyn = 271.336316910583 | ebond = 36.9911126986135 | eexcv = 0 | estk = -835.296716043483 | ehbond = -332.625142343485 | exstk = -138.576227206062 | ecoaxstk = 0 | edh = 29.6678059165418 | epot = -1239.83916697787 | etot = -968.502850067291
+483000  ekin = 135.804930405294 |  erot = 120.103364238354 | edyn = 255.908294643648 | ebond = 37.3153211392636 | eexcv = 0 | estk = -824.958058633804 | ehbond = -308.707740487088 | exstk = -138.256769404585 | ecoaxstk = 0 | edh = 29.7292367829708 | epot = -1204.87801060324 | etot = -948.969715959595
+483100  ekin = 140.706872136152 |  erot = 141.467294449668 | edyn = 282.17416658582 | ebond = 51.5960609564761 | eexcv = 0 | estk = -817.020460695287 | ehbond = -324.771870863974 | exstk = -142.501347554552 | ecoaxstk = 0 | edh = 29.0950515073827 | epot = -1203.60256664995 | etot = -921.428400064134
+483200  ekin = 141.700608095317 |  erot = 126.978794100111 | edyn = 268.679402195428 | ebond = 47.3030160180261 | eexcv = 0 | estk = -821.354280360921 | ehbond = -332.843259179946 | exstk = -145.956562858723 | ecoaxstk = 0 | edh = 28.9158925555591 | epot = -1223.935193826 | etot = -955.255791630576
+483300  ekin = 124.896456322591 |  erot = 141.528808122388 | edyn = 266.42526444498 | ebond = 45.8844633513799 | eexcv = 0 | estk = -835.05748627304 | ehbond = -343.958299688259 | exstk = -133.450506345774 | ecoaxstk = 0 | edh = 28.9619002798116 | epot = -1237.61992867588 | etot = -971.194664230902
+483400  ekin = 139.951667303718 |  erot = 130.811945255859 | edyn = 270.763612559577 | ebond = 42.2129837264422 | eexcv = 0 | estk = -821.521822802229 | ehbond = -330.559827751748 | exstk = -155.937397133696 | ecoaxstk = 0 | edh = 28.4118791469367 | epot = -1237.39418481429 | etot = -966.630572254717
+483500  ekin = 152.509502407008 |  erot = 129.083928767394 | edyn = 281.593431174402 | ebond = 41.9940382971058 | eexcv = 0 | estk = -829.063015835377 | ehbond = -332.3150369885 | exstk = -147.404574013053 | ecoaxstk = 0 | edh = 29.3461230463366 | epot = -1237.44246549349 | etot = -955.849034319086
+483600  ekin = 138.185292058654 |  erot = 119.910877915969 | edyn = 258.096169974623 | ebond = 56.1812567066234 | eexcv = 0 | estk = -806.038149522444 | ehbond = -338.56964755278 | exstk = -139.065493275333 | ecoaxstk = 0 | edh = 29.29541354865 | epot = -1198.19662009528 | etot = -940.100450120661
+483700  ekin = 134.667088991608 |  erot = 144.457716394727 | edyn = 279.124805386335 | ebond = 42.0363096330825 | eexcv = 0 | estk = -830.450024479734 | ehbond = -330.0829032749 | exstk = -143.961226808348 | ecoaxstk = 0 | edh = 29.3757169033907 | epot = -1233.08212802651 | etot = -953.957322640173
+483800  ekin = 128.405313390803 |  erot = 127.432253011503 | edyn = 255.837566402306 | ebond = 44.4796890015121 | eexcv = 0 | estk = -819.060282755412 | ehbond = -333.437875594225 | exstk = -142.969131832231 | ecoaxstk = 0 | edh = 29.2771178223427 | epot = -1221.71048335801 | etot = -965.872916955707
+483900  ekin = 121.802517695893 |  erot = 142.660571872259 | edyn = 264.463089568152 | ebond = 42.5391239913126 | eexcv = 0 | estk = -818.801903475523 | ehbond = -338.491486554745 | exstk = -135.958136720864 | ecoaxstk = 0 | edh = 29.3459196998432 | epot = -1221.36648305998 | etot = -956.903393491824
+484000  ekin = 133.636231539292 |  erot = 141.708464194519 | edyn = 275.344695733811 | ebond = 36.4197553540404 | eexcv = 0 | estk = -813.851423039052 | ehbond = -334.256920295476 | exstk = -145.955893418003 | ecoaxstk = 0 | edh = 28.85722432142 | epot = -1228.78725707707 | etot = -953.44256134326
+484100  ekin = 138.068513353425 |  erot = 127.89716484187 | edyn = 265.965678195295 | ebond = 49.5705474907689 | eexcv = 0 | estk = -814.574883030681 | ehbond = -350.985690926185 | exstk = -142.256491121003 | ecoaxstk = 0 | edh = 28.6983464792334 | epot = -1229.54817110787 | etot = -963.582492912572
+484200  ekin = 117.808851520356 |  erot = 143.03247527213 | edyn = 260.841326792487 | ebond = 52.5608798461944 | eexcv = 0 | estk = -821.965956107281 | ehbond = -322.462477717335 | exstk = -144.980550650366 | ecoaxstk = 0 | edh = 28.8191778680033 | epot = -1208.02892676078 | etot = -947.187599968298
+484300  ekin = 124.671085946112 |  erot = 130.597620567167 | edyn = 255.268706513279 | ebond = 54.7454271981392 | eexcv = 0 | estk = -821.664825659257 | ehbond = -329.713855329719 | exstk = -149.423304646534 | ecoaxstk = 0 | edh = 28.8594449773279 | epot = -1217.19711346004 | etot = -961.928406946763
+484400  ekin = 131.684008621028 |  erot = 129.318334721396 | edyn = 261.002343342424 | ebond = 40.0431114149481 | eexcv = 0 | estk = -817.640765254527 | ehbond = -342.54828803634 | exstk = -146.400009063638 | ecoaxstk = 0 | edh = 28.7021322572081 | epot = -1237.84381868235 | etot = -976.841475339924
+484500  ekin = 125.443977666243 |  erot = 131.026495074722 | edyn = 256.470472740965 | ebond = 41.1311903346709 | eexcv = 0 | estk = -820.848800804309 | ehbond = -328.064715178158 | exstk = -133.261910678901 | ecoaxstk = 0 | edh = 29.7276743741625 | epot = -1211.31656195253 | etot = -954.846089211569
+484600  ekin = 130.483069667846 |  erot = 146.131820336676 | edyn = 276.614890004522 | ebond = 46.294094226122 | eexcv = 0 | estk = -812.869245018703 | ehbond = -339.27777093053 | exstk = -146.026331032096 | ecoaxstk = 0 | edh = 29.5684158914357 | epot = -1222.31083686377 | etot = -945.695946859249
+484700  ekin = 139.553555297929 |  erot = 118.848887156757 | edyn = 258.402442454686 | ebond = 41.0297823040476 | eexcv = 0 | estk = -810.083975419831 | ehbond = -334.070198683403 | exstk = -140.771344882197 | ecoaxstk = 0 | edh = 29.8003279052959 | epot = -1214.09540877609 | etot = -955.692966321401
+484800  ekin = 119.197673304517 |  erot = 124.126156084912 | edyn = 243.323829389429 | ebond = 45.2792055749824 | eexcv = 0 | estk = -810.443237242962 | ehbond = -336.787811746462 | exstk = -144.830609494767 | ecoaxstk = 0 | edh = 29.5164284924354 | epot = -1217.26602441677 | etot = -973.942195027344
+484900  ekin = 129.647097812754 |  erot = 130.239957862827 | edyn = 259.887055675581 | ebond = 51.3932434699748 | eexcv = 0 | estk = -828.214045640231 | ehbond = -361.29516332143 | exstk = -138.499101081409 | ecoaxstk = 0 | edh = 28.9131282167318 | epot = -1247.70193835636 | etot = -987.814882680781
+485000  ekin = 147.742126875202 |  erot = 127.919897808845 | edyn = 275.662024684047 | ebond = 41.6422015860518 | eexcv = 0 | estk = -840.113797957048 | ehbond = -331.991557437122 | exstk = -144.761675065901 | ecoaxstk = 0 | edh = 28.495345855758 | epot = -1246.72948301826 | etot = -971.067458334214
+485100  ekin = 134.977044293093 |  erot = 132.775667370839 | edyn = 267.752711663933 | ebond = 44.5103804519764 | eexcv = 0 | estk = -815.850425165573 | ehbond = -342.158850883739 | exstk = -141.526208041392 | ecoaxstk = 0 | edh = 28.2442298568129 | epot = -1226.78087378192 | etot = -959.028162117982
+485200  ekin = 122.759955018143 |  erot = 132.376280537839 | edyn = 255.136235555982 | ebond = 43.6576700458411 | eexcv = 0 | estk = -816.421631131682 | ehbond = -326.563556740319 | exstk = -152.869790086658 | ecoaxstk = 0 | edh = 28.7370450345264 | epot = -1223.46026287829 | etot = -968.324027322309
+485300  ekin = 136.657968844703 |  erot = 150.690744614562 | edyn = 287.348713459265 | ebond = 39.489127693999 | eexcv = 0 | estk = -821.788919230175 | ehbond = -322.288740763247 | exstk = -151.266343438567 | ecoaxstk = 0 | edh = 28.7366157582296 | epot = -1227.11825997976 | etot = -939.769546520496
+485400  ekin = 126.129094929456 |  erot = 139.577318692461 | edyn = 265.706413621917 | ebond = 39.5911449597461 | eexcv = 0 | estk = -823.487426227815 | ehbond = -335.967766187067 | exstk = -137.006414695961 | ecoaxstk = 0 | edh = 29.0726814005296 | epot = -1227.79778075057 | etot = -962.091367128652
+485500  ekin = 112.365760509824 |  erot = 131.053633789035 | edyn = 243.419394298859 | ebond = 41.2266065285866 | eexcv = 0 | estk = -817.740527566133 | ehbond = -326.675760664717 | exstk = -150.032309521988 | ecoaxstk = 0 | edh = 28.9169769893851 | epot = -1224.30501423487 | etot = -980.885619936007
+485600  ekin = 111.89586031212 |  erot = 135.100669371971 | edyn = 246.996529684091 | ebond = 46.6866989106197 | eexcv = 0 | estk = -825.577493373268 | ehbond = -337.207083692171 | exstk = -143.149506431313 | ecoaxstk = 0 | edh = 28.3998270814335 | epot = -1230.8475575047 | etot = -983.851027820608
+485700  ekin = 127.105986804971 |  erot = 135.089348635573 | edyn = 262.195335440545 | ebond = 44.2039844244829 | eexcv = 0 | estk = -820.62567844402 | ehbond = -357.382538926466 | exstk = -138.618237059901 | ecoaxstk = 0 | edh = 28.7576811713462 | epot = -1243.66478883456 | etot = -981.469453394012
+485800  ekin = 123.285224397498 |  erot = 125.896405317205 | edyn = 249.181629714703 | ebond = 39.0256320798148 | eexcv = 0 | estk = -823.585455489999 | ehbond = -340.490725866515 | exstk = -144.851971389018 | ecoaxstk = 0 | edh = 28.8600338774884 | epot = -1241.04248678823 | etot = -991.860857073525
+485900  ekin = 134.124594436276 |  erot = 129.441486261106 | edyn = 263.566080697382 | ebond = 40.3098008265554 | eexcv = 0 | estk = -849.542936048484 | ehbond = -323.28935633997 | exstk = -137.431157991792 | ecoaxstk = 0 | edh = 28.8428854815851 | epot = -1241.11076407211 | etot = -977.544683374723
+486000  ekin = 140.550296590356 |  erot = 126.298722417711 | edyn = 266.849019008067 | ebond = 50.3611009928375 | eexcv = 0 | estk = -828.218662363065 | ehbond = -316.744281760631 | exstk = -145.810908462962 | ecoaxstk = 0 | edh = 29.0918492269143 | epot = -1211.32090236691 | etot = -944.471883358839
+486100  ekin = 130.348322569909 |  erot = 134.931579060943 | edyn = 265.279901630851 | ebond = 40.4864333153669 | eexcv = 0 | estk = -807.980284688963 | ehbond = -334.159216552405 | exstk = -150.445105909752 | ecoaxstk = 0 | edh = 29.6061109507781 | epot = -1222.49206288498 | etot = -957.212161254124
+486200  ekin = 130.356101244646 |  erot = 138.717213622882 | edyn = 269.073314867528 | ebond = 39.4428797418191 | eexcv = 0 | estk = -809.992993436074 | ehbond = -340.672252508971 | exstk = -147.336918653501 | ecoaxstk = 0 | edh = 29.5853143677463 | epot = -1228.97397048898 | etot = -959.900655621453
+486300  ekin = 138.688402624687 |  erot = 135.645237049707 | edyn = 274.333639674394 | ebond = 50.9321025201397 | eexcv = 0 | estk = -817.96630901508 | ehbond = -340.592487147855 | exstk = -142.440285199008 | ecoaxstk = 0 | edh = 29.5863534406664 | epot = -1220.48062540114 | etot = -946.146985726743
+486400  ekin = 135.567172797745 |  erot = 132.65883688849 | edyn = 268.226009686235 | ebond = 45.0397967294463 | eexcv = 0 | estk = -809.961568594994 | ehbond = -326.462557208322 | exstk = -147.31054065367 | ecoaxstk = 0 | edh = 29.3437908095149 | epot = -1209.35107891802 | etot = -941.125069231789
+486500  ekin = 148.492433143363 |  erot = 136.347339108768 | edyn = 284.839772252131 | ebond = 36.5676093642276 | eexcv = 0 | estk = -819.27792932256 | ehbond = -324.495336356611 | exstk = -148.635009223128 | ecoaxstk = 0 | edh = 29.3969391654993 | epot = -1226.44372637257 | etot = -941.603954120441
+486600  ekin = 130.458755620187 |  erot = 121.300540698606 | edyn = 251.759296318792 | ebond = 47.0724122115841 | eexcv = 0 | estk = -819.911654606457 | ehbond = -328.40122809447 | exstk = -146.234042394422 | ecoaxstk = 0 | edh = 30.003235741536 | epot = -1217.47127714223 | etot = -965.711980823436
+486700  ekin = 130.389732914264 |  erot = 121.038929464183 | edyn = 251.428662378447 | ebond = 42.0362967994558 | eexcv = 0 | estk = -811.596988977551 | ehbond = -346.498490183918 | exstk = -142.337276713484 | ecoaxstk = 0 | edh = 30.0103823754048 | epot = -1228.38607670009 | etot = -976.957414321645
+486800  ekin = 136.326266423408 |  erot = 133.274954487563 | edyn = 269.601220910971 | ebond = 42.0708403430813 | eexcv = 0 | estk = -839.535035423208 | ehbond = -340.397075156956 | exstk = -138.043052042569 | ecoaxstk = 0 | edh = 29.5922136146298 | epot = -1246.31210866502 | etot = -976.710887754051
+486900  ekin = 134.921206283181 |  erot = 121.82396287607 | edyn = 256.74516915925 | ebond = 32.9224499811661 | eexcv = 0 | estk = -827.768240034885 | ehbond = -340.9483755793 | exstk = -144.112481646128 | ecoaxstk = 0 | edh = 29.1208839016908 | epot = -1250.78576337746 | etot = -994.040594218206
+487000  ekin = 118.878414163824 |  erot = 129.013722506472 | edyn = 247.892136670296 | ebond = 38.3165653759414 | eexcv = 0 | estk = -824.15514061081 | ehbond = -348.719704207758 | exstk = -141.688962484632 | ecoaxstk = 0 | edh = 28.6820580134169 | epot = -1247.56518391384 | etot = -999.673047243545
+487100  ekin = 141.717342871737 |  erot = 136.077108715625 | edyn = 277.794451587362 | ebond = 49.2724875704218 | eexcv = 0 | estk = -813.287818723512 | ehbond = -338.816696381552 | exstk = -146.820502481904 | ecoaxstk = 0 | edh = 28.7624596856736 | epot = -1220.89007033087 | etot = -943.095618743511
+487200  ekin = 137.155151446241 |  erot = 151.323725383839 | edyn = 288.47887683008 | ebond = 45.6353474136446 | eexcv = 0 | estk = -826.786272846899 | ehbond = -329.024943468498 | exstk = -153.513398563886 | ecoaxstk = 0 | edh = 28.623803936423 | epot = -1235.06546352922 | etot = -946.586586699135
+487300  ekin = 127.093398482029 |  erot = 138.827274630453 | edyn = 265.920673112482 | ebond = 42.889585843828 | eexcv = 0 | estk = -784.695677381443 | ehbond = -331.619537867871 | exstk = -149.673262726397 | ecoaxstk = 0 | edh = 27.9542127365036 | epot = -1195.14467939538 | etot = -929.224006282898
+487400  ekin = 139.283407924886 |  erot = 137.67813939063 | edyn = 276.961547315516 | ebond = 42.431106966516 | eexcv = 0 | estk = -827.56998301215 | ehbond = -324.797719021469 | exstk = -139.375304557709 | ecoaxstk = 0 | edh = 28.1249650702169 | epot = -1221.18693455459 | etot = -944.225387239078
+487500  ekin = 129.368029319246 |  erot = 137.889399091817 | edyn = 267.257428411063 | ebond = 40.5120532276547 | eexcv = 0 | estk = -834.450601718298 | ehbond = -337.640860305497 | exstk = -142.578814160458 | ecoaxstk = 0 | edh = 28.4427507508861 | epot = -1245.71547220571 | etot = -978.458043794648
+487600  ekin = 123.768527286019 |  erot = 128.229793815285 | edyn = 251.998321101305 | ebond = 34.7781927623704 | eexcv = 0 | estk = -824.339553410762 | ehbond = -342.842373178345 | exstk = -146.178571837641 | ecoaxstk = 0 | edh = 28.2052094825815 | epot = -1250.3770961818 | etot = -998.378775080491
+487700  ekin = 125.91304546064 |  erot = 124.232183797727 | edyn = 250.145229258368 | ebond = 48.1990493292655 | eexcv = 0 | estk = -837.057524704317 | ehbond = -354.824915316988 | exstk = -143.790930061157 | ecoaxstk = 0 | edh = 28.4792203890935 | epot = -1258.9951003641 | etot = -1008.84987110574
+487800  ekin = 130.543734372105 |  erot = 119.638251628761 | edyn = 250.181986000865 | ebond = 43.308866883071 | eexcv = 0 | estk = -827.28962435628 | ehbond = -337.238636050839 | exstk = -153.194901242697 | ecoaxstk = 0 | edh = 28.2180972326141 | epot = -1246.19619753413 | etot = -996.014211533266
+487900  ekin = 119.747375022438 |  erot = 118.270027465509 | edyn = 238.017402487946 | ebond = 46.7723773431947 | eexcv = 0 | estk = -824.010504816358 | ehbond = -338.959858440575 | exstk = -153.732320413484 | ecoaxstk = 0 | edh = 28.6019749879861 | epot = -1241.32833133924 | etot = -1003.31092885129
+488000  ekin = 139.995749713818 |  erot = 133.025175875731 | edyn = 273.020925589549 | ebond = 37.4730157713502 | eexcv = 0 | estk = -829.062458753859 | ehbond = -335.638994685779 | exstk = -154.193975664919 | ecoaxstk = 0 | edh = 29.0021747431782 | epot = -1252.42023859003 | etot = -979.39931300048
+488100  ekin = 128.159673802576 |  erot = 136.497057152891 | edyn = 264.656730955467 | ebond = 44.8844595423142 | eexcv = 0 | estk = -823.924171077397 | ehbond = -355.876365328134 | exstk = -136.706890732696 | ecoaxstk = 0 | edh = 29.2468870147737 | epot = -1242.37608058114 | etot = -977.719349625672
+488200  ekin = 114.143924685675 |  erot = 138.231669307425 | edyn = 252.3755939931 | ebond = 52.3773435858496 | eexcv = 0 | estk = -814.731718698652 | ehbond = -319.706444302934 | exstk = -145.146757405367 | ecoaxstk = 0 | edh = 29.1906718204424 | epot = -1198.01690500066 | etot = -945.64131100756
+488300  ekin = 155.064590479089 |  erot = 120.237879745925 | edyn = 275.302470225015 | ebond = 39.1326479045686 | eexcv = 0 | estk = -812.952531739981 | ehbond = -337.942056313127 | exstk = -135.371677904868 | ecoaxstk = 0 | edh = 29.7021585546405 | epot = -1217.43145949877 | etot = -942.128989273753
+488400  ekin = 132.827359949605 |  erot = 136.666251085262 | edyn = 269.493611034867 | ebond = 41.8746491740848 | eexcv = 0 | estk = -818.430260454077 | ehbond = -313.852715813169 | exstk = -144.949033950028 | ecoaxstk = 0 | edh = 30.2229782689005 | epot = -1205.13438277429 | etot = -935.640771739421
+488500  ekin = 129.601277706162 |  erot = 135.191274005481 | edyn = 264.792551711643 | ebond = 44.7603017678802 | eexcv = 0 | estk = -817.337608822067 | ehbond = -308.478567572604 | exstk = -145.80430120474 | ecoaxstk = 0 | edh = 30.0915778108919 | epot = -1196.76859802064 | etot = -931.976046308996
+488600  ekin = 131.78694822394 |  erot = 117.416106706768 | edyn = 249.203054930708 | ebond = 35.7318006408169 | eexcv = 0 | estk = -824.494291378386 | ehbond = -319.691576195353 | exstk = -141.962618691266 | ecoaxstk = 0 | edh = 30.4744150754958 | epot = -1219.94227054869 | etot = -970.739215617985
+488700  ekin = 141.032777510569 |  erot = 134.631552335909 | edyn = 275.664329846478 | ebond = 40.2736249571631 | eexcv = 0 | estk = -824.031223523399 | ehbond = -339.104594278137 | exstk = -141.265236325594 | ecoaxstk = 0 | edh = 29.2885116409402 | epot = -1234.83891752903 | etot = -959.174587682548
+488800  ekin = 121.989515939511 |  erot = 144.984085456805 | edyn = 266.973601396315 | ebond = 45.2792494435665 | eexcv = 0 | estk = -812.660423950732 | ehbond = -355.502943218622 | exstk = -145.864068068433 | ecoaxstk = 0 | edh = 28.9567656695228 | epot = -1239.7914201247 | etot = -972.817818728382
+488900  ekin = 116.411081450747 |  erot = 133.862018969863 | edyn = 250.27310042061 | ebond = 46.2728021348597 | eexcv = 0 | estk = -822.936492892438 | ehbond = -336.266096241524 | exstk = -143.783278587178 | ecoaxstk = 0 | edh = 28.9192850344423 | epot = -1227.79378055184 | etot = -977.520680131228
+489000  ekin = 133.281336444236 |  erot = 136.655603103389 | edyn = 269.936939547625 | ebond = 36.9527168700201 | eexcv = 0 | estk = -814.995121825405 | ehbond = -350.113849774532 | exstk = -142.802765378266 | ecoaxstk = 0 | edh = 28.6692886879433 | epot = -1242.28973142024 | etot = -972.352791872615
+489100  ekin = 134.253029460958 |  erot = 132.710190477637 | edyn = 266.963219938595 | ebond = 41.5704297576601 | eexcv = 0 | estk = -830.296224403451 | ehbond = -351.601113105262 | exstk = -140.278960223293 | ecoaxstk = 0 | edh = 28.8110363783096 | epot = -1251.79483159604 | etot = -984.831611657441
+489200  ekin = 144.470725877231 |  erot = 137.215242243523 | edyn = 281.685968120754 | ebond = 34.5175431659926 | eexcv = 0 | estk = -830.647036479054 | ehbond = -343.696144121516 | exstk = -149.876966500001 | ecoaxstk = 0 | edh = 28.5973158367829 | epot = -1261.1052880978 | etot = -979.419319977041
+489300  ekin = 132.878536701298 |  erot = 145.418853107804 | edyn = 278.297389809102 | ebond = 41.6862590556994 | eexcv = 0 | estk = -818.357973145875 | ehbond = -335.521402966355 | exstk = -149.067192990613 | ecoaxstk = 0 | edh = 28.5766146486445 | epot = -1232.6836953985 | etot = -954.386305589397
+489400  ekin = 142.929903318821 |  erot = 127.596203181924 | edyn = 270.526106500745 | ebond = 36.459235561255 | eexcv = 0 | estk = -834.619278728898 | ehbond = -328.979818595216 | exstk = -144.556170177418 | ecoaxstk = 0 | edh = 29.3375863345571 | epot = -1242.35844560572 | etot = -971.832339104975
+489500  ekin = 120.622238096252 |  erot = 136.101404801604 | edyn = 256.723642897856 | ebond = 36.8470116189411 | eexcv = 0 | estk = -827.318553218707 | ehbond = -338.661173339657 | exstk = -146.25303401526 | ecoaxstk = 0 | edh = 29.4617162898375 | epot = -1245.92403266485 | etot = -989.20038976699
+489600  ekin = 129.838883800644 |  erot = 145.238399223867 | edyn = 275.077283024511 | ebond = 32.8174937205018 | eexcv = 0 | estk = -825.50005549462 | ehbond = -327.782647635181 | exstk = -139.831185453724 | ecoaxstk = 0 | edh = 29.1761996763516 | epot = -1231.12019518667 | etot = -956.04291216216
+489700  ekin = 125.928856797309 |  erot = 146.771891782884 | edyn = 272.700748580193 | ebond = 41.3865170881336 | eexcv = 0 | estk = -834.040424326741 | ehbond = -324.161217721202 | exstk = -143.212240345191 | ecoaxstk = 0 | edh = 29.4268772306434 | epot = -1230.60048807436 | etot = -957.899739494163
+489800  ekin = 129.931093120161 |  erot = 122.458466971121 | edyn = 252.389560091282 | ebond = 43.3410814706016 | eexcv = 0 | estk = -816.575293063507 | ehbond = -336.607586723127 | exstk = -136.117995083223 | ecoaxstk = 0 | edh = 29.9274217241825 | epot = -1216.03237167507 | etot = -963.642811583791
+489900  ekin = 139.555235808883 |  erot = 116.960108120172 | edyn = 256.515343929054 | ebond = 41.5548476520218 | eexcv = 0 | estk = -829.732858644804 | ehbond = -334.804364159899 | exstk = -143.706605767909 | ecoaxstk = 0 | edh = 29.9555132728222 | epot = -1236.73346764777 | etot = -980.218123718714
+490000  ekin = 142.556465471765 |  erot = 141.745906874861 | edyn = 284.302372346627 | ebond = 45.8461879233982 | eexcv = 0 | estk = -835.049039071847 | ehbond = -336.650257330826 | exstk = -143.283791072282 | ecoaxstk = 0 | edh = 29.1579702727599 | epot = -1239.9789292788 | etot = -955.676556932171
+490100  ekin = 143.03076828418 |  erot = 136.089433454088 | edyn = 279.120201738268 | ebond = 35.5595022545607 | eexcv = 0 | estk = -824.427749391528 | ehbond = -336.804194646031 | exstk = -140.558399305413 | ecoaxstk = 0 | edh = 29.0773591510392 | epot = -1237.15348193737 | etot = -958.033280199104
+490200  ekin = 142.714576081003 |  erot = 134.426985920505 | edyn = 277.141562001508 | ebond = 48.0943130156934 | eexcv = 0 | estk = -825.905722686491 | ehbond = -347.367791573165 | exstk = -139.614948231452 | ecoaxstk = 0 | edh = 28.9549504330394 | epot = -1235.83919904237 | etot = -958.697637040867
+490300  ekin = 122.482008074148 |  erot = 128.086368235759 | edyn = 250.568376309908 | ebond = 46.6807339425048 | eexcv = 0 | estk = -826.156661564654 | ehbond = -342.015605723319 | exstk = -140.238323995314 | ecoaxstk = 0 | edh = 28.822539823894 | epot = -1232.90731751689 | etot = -982.338941206981
+490400  ekin = 133.574289173184 |  erot = 124.15693606603 | edyn = 257.731225239214 | ebond = 44.0610282365694 | eexcv = 0 | estk = -834.039643822809 | ehbond = -335.577816787946 | exstk = -140.725557539202 | ecoaxstk = 0 | edh = 28.8156955190692 | epot = -1237.46629439432 | etot = -979.735069155104
+490500  ekin = 125.034226361302 |  erot = 121.699680125488 | edyn = 246.733906486789 | ebond = 44.410615130185 | eexcv = 0 | estk = -813.291439996505 | ehbond = -331.239838124746 | exstk = -154.308235497472 | ecoaxstk = 0 | edh = 28.9330841952741 | epot = -1225.49581429326 | etot = -978.761907806474
+490600  ekin = 136.971995308856 |  erot = 133.745791349279 | edyn = 270.717786658135 | ebond = 55.1117937344327 | eexcv = 0 | estk = -810.979567284528 | ehbond = -347.460715910738 | exstk = -153.955944070556 | ecoaxstk = 0 | edh = 28.8994231373296 | epot = -1228.38501039406 | etot = -957.667223735925
+490700  ekin = 137.372205819608 |  erot = 138.383679403168 | edyn = 275.755885222776 | ebond = 49.0161382797008 | eexcv = 0 | estk = -821.938915912902 | ehbond = -349.267161246955 | exstk = -138.981502463063 | ecoaxstk = 0 | edh = 29.1270972515207 | epot = -1232.0443440917 | etot = -956.288458868923
+490800  ekin = 131.888169445631 |  erot = 141.371997717301 | edyn = 273.260167162932 | ebond = 33.4789717268602 | eexcv = 0 | estk = -818.231269237308 | ehbond = -324.061619263504 | exstk = -149.506914452846 | ecoaxstk = 0 | edh = 28.287216790718 | epot = -1230.03361443608 | etot = -956.773447273147
+490900  ekin = 135.993025190493 |  erot = 129.078710575829 | edyn = 265.071735766322 | ebond = 38.4616543046493 | eexcv = 0 | estk = -819.547470432741 | ehbond = -353.066837340648 | exstk = -154.106870206909 | ecoaxstk = 0 | edh = 28.1526779300336 | epot = -1260.10684574562 | etot = -995.035109979294
+491000  ekin = 135.715461018056 |  erot = 132.76743142881 | edyn = 268.482892446866 | ebond = 42.1989359042139 | eexcv = 0 | estk = -799.585649162965 | ehbond = -351.43221495421 | exstk = -141.05669549654 | ecoaxstk = 0 | edh = 28.1225784367605 | epot = -1221.75304527274 | etot = -953.270152825874
+491100  ekin = 126.281083129663 |  erot = 127.204882819195 | edyn = 253.485965948858 | ebond = 37.3554837356952 | eexcv = 0 | estk = -798.591250084419 | ehbond = -334.012763051958 | exstk = -147.695280499645 | ecoaxstk = 0 | edh = 28.1477336916391 | epot = -1214.79607620869 | etot = -961.310110259829
+491200  ekin = 132.851895332223 |  erot = 130.977859446472 | edyn = 263.829754778695 | ebond = 44.2365234448482 | eexcv = 0 | estk = -810.583667284465 | ehbond = -328.233620156011 | exstk = -147.649772557135 | ecoaxstk = 0 | edh = 28.1002538110769 | epot = -1214.13028274169 | etot = -950.30052796299
+491300  ekin = 128.197553331468 |  erot = 123.78959549219 | edyn = 251.987148823658 | ebond = 42.0752015237785 | eexcv = 0 | estk = -805.823250968452 | ehbond = -352.153465249159 | exstk = -148.447707458301 | ecoaxstk = 0 | edh = 27.8479602375723 | epot = -1236.50126191456 | etot = -984.514113090903
+491400  ekin = 143.740401514311 |  erot = 126.552873738331 | edyn = 270.293275252642 | ebond = 29.1606117048479 | eexcv = 0 | estk = -815.946861882543 | ehbond = -327.398469247414 | exstk = -151.975810446331 | ecoaxstk = 0 | edh = 28.079814993201 | epot = -1238.08071487824 | etot = -967.787439625597
+491500  ekin = 143.830661864399 |  erot = 140.34185195147 | edyn = 284.172513815869 | ebond = 43.0884660519278 | eexcv = 0 | estk = -822.201693867448 | ehbond = -329.145776063971 | exstk = -153.078023265443 | ecoaxstk = 0 | edh = 28.1967346092771 | epot = -1233.14029253566 | etot = -948.967778719788
+491600  ekin = 121.329656449835 |  erot = 131.439077077909 | edyn = 252.768733527744 | ebond = 34.507993742476 | eexcv = 0 | estk = -808.322618144572 | ehbond = -342.162264728915 | exstk = -142.712523679893 | ecoaxstk = 0 | edh = 28.8735163987741 | epot = -1229.81589641213 | etot = -977.047162884386
+491700  ekin = 131.895106431063 |  erot = 122.797663672613 | edyn = 254.692770103675 | ebond = 44.0723901904924 | eexcv = 0 | estk = -821.368560164421 | ehbond = -349.087690199732 | exstk = -146.558108686536 | ecoaxstk = 0 | edh = 28.5824318054824 | epot = -1244.35953705472 | etot = -989.66676695104
+491800  ekin = 133.718440358265 |  erot = 143.355167783797 | edyn = 277.073608142062 | ebond = 37.2839413551718 | eexcv = 0 | estk = -825.113430680135 | ehbond = -344.862560644383 | exstk = -149.369455630876 | ecoaxstk = 0 | edh = 28.8020474513302 | epot = -1253.25945814889 | etot = -976.18585000683
+491900  ekin = 132.925119916516 |  erot = 139.810761180326 | edyn = 272.735881096842 | ebond = 39.7477671017879 | eexcv = 0 | estk = -828.308256826965 | ehbond = -345.418051347034 | exstk = -141.430285432374 | ecoaxstk = 0 | edh = 29.4643978579188 | epot = -1245.94442864667 | etot = -973.208547549824
+492000  ekin = 130.418101889895 |  erot = 141.001747763303 | edyn = 271.419849653198 | ebond = 41.4787579297037 | eexcv = 0.401966150078034 | estk = -815.684861546472 | ehbond = -339.494488630961 | exstk = -139.498357230711 | ecoaxstk = 0 | edh = 29.5364469116509 | epot = -1223.26053641671 | etot = -951.840686763514
+492100  ekin = 127.231633377247 |  erot = 142.434911360339 | edyn = 269.666544737586 | ebond = 41.4744425647944 | eexcv = 0 | estk = -827.300581871836 | ehbond = -335.708635328673 | exstk = -136.073346648866 | ecoaxstk = 0 | edh = 29.7380714741567 | epot = -1227.87004981042 | etot = -958.203505072837
+492200  ekin = 141.980535683029 |  erot = 147.962405294315 | edyn = 289.942940977344 | ebond = 37.497202555373 | eexcv = 0 | estk = -838.273308188088 | ehbond = -325.046897714665 | exstk = -146.879714974554 | ecoaxstk = 0 | edh = 29.786841994941 | epot = -1242.91587632699 | etot = -952.972935349649
+492300  ekin = 141.021386222211 |  erot = 143.032640240719 | edyn = 284.05402646293 | ebond = 44.2296706013559 | eexcv = 0 | estk = -820.462954994013 | ehbond = -334.704710485448 | exstk = -142.865716823062 | ecoaxstk = 0 | edh = 29.8594070426759 | epot = -1223.94430465849 | etot = -939.890278195562
+492400  ekin = 143.43954593981 |  erot = 125.075796027431 | edyn = 268.515341967241 | ebond = 45.6891536631725 | eexcv = 0 | estk = -842.210164229253 | ehbond = -317.160815257967 | exstk = -132.203506847712 | ecoaxstk = 0 | edh = 29.795305090901 | epot = -1216.09002758086 | etot = -947.574685613618
+492500  ekin = 149.441145832984 |  erot = 138.297004377298 | edyn = 287.738150210283 | ebond = 35.7024240768623 | eexcv = 0 | estk = -818.578776408399 | ehbond = -320.303778278385 | exstk = -142.180037326595 | ecoaxstk = 0 | edh = 29.2930911303021 | epot = -1216.06707680622 | etot = -928.328926595932
+492600  ekin = 131.032018827958 |  erot = 152.193688571009 | edyn = 283.225707398967 | ebond = 39.4363553680632 | eexcv = 0 | estk = -827.928952773861 | ehbond = -319.674492121595 | exstk = -137.950737073263 | ecoaxstk = 0 | edh = 29.3279367789757 | epot = -1216.78988982168 | etot = -933.564182422713
+492700  ekin = 132.670501014199 |  erot = 129.94214895121 | edyn = 262.612649965409 | ebond = 49.8297852168419 | eexcv = 0 | estk = -831.309805294277 | ehbond = -325.77420143677 | exstk = -138.042013581273 | ecoaxstk = 0 | edh = 29.2828003271801 | epot = -1216.0134347683 | etot = -953.400784802889
+492800  ekin = 138.883403889095 |  erot = 122.588396737242 | edyn = 261.471800626338 | ebond = 42.688353980742 | eexcv = 0 | estk = -829.7254495779 | ehbond = -347.284434452072 | exstk = -141.871557571922 | ecoaxstk = 0 | edh = 28.988697691707 | epot = -1247.20438992945 | etot = -985.732589303108
+492900  ekin = 122.498641437447 |  erot = 127.959410857468 | edyn = 250.458052294915 | ebond = 40.2370499437117 | eexcv = 0.355954010083385 | estk = -817.009234263187 | ehbond = -328.074132320757 | exstk = -142.68019009869 | ecoaxstk = 0 | edh = 29.5312663505575 | epot = -1217.63928637828 | etot = -967.181234083366
+493000  ekin = 134.392273864186 |  erot = 120.005879383756 | edyn = 254.398153247942 | ebond = 48.1285573386434 | eexcv = 0 | estk = -822.49649581399 | ehbond = -335.470907121441 | exstk = -149.936550882136 | ecoaxstk = 0 | edh = 28.9216518182764 | epot = -1230.85374466065 | etot = -976.455591412705
+493100  ekin = 132.985466454378 |  erot = 133.430572154616 | edyn = 266.416038608994 | ebond = 44.2499510714379 | eexcv = 0 | estk = -839.993609004905 | ehbond = -314.219723059628 | exstk = -142.685494579412 | ecoaxstk = 0 | edh = 29.427444775887 | epot = -1223.22143079662 | etot = -956.805392187625
+493200  ekin = 133.992970699817 |  erot = 129.927954134967 | edyn = 263.920924834784 | ebond = 54.3903966873166 | eexcv = 0 | estk = -819.819019774221 | ehbond = -335.097373289081 | exstk = -132.587472227192 | ecoaxstk = 0 | edh = 29.6990547989585 | epot = -1203.41441380422 | etot = -939.493488969436
+493300  ekin = 132.262196843816 |  erot = 141.833418588748 | edyn = 274.095615432564 | ebond = 45.1779685331466 | eexcv = 0 | estk = -827.522195686168 | ehbond = -342.786684074379 | exstk = -139.821720564155 | ecoaxstk = 0 | edh = 29.2954562351784 | epot = -1235.65717555638 | etot = -961.561560123812
+493400  ekin = 133.781744528457 |  erot = 133.194591092175 | edyn = 266.976335620632 | ebond = 39.8331110216886 | eexcv = 0 | estk = -828.775297298648 | ehbond = -330.665785762859 | exstk = -143.761901711131 | ecoaxstk = 0 | edh = 29.0979326148468 | epot = -1234.2719411361 | etot = -967.295605515471
+493500  ekin = 138.371704000217 |  erot = 153.775229385854 | edyn = 292.146933386071 | ebond = 32.3903843271422 | eexcv = 0 | estk = -834.481744191944 | ehbond = -325.533465348756 | exstk = -148.015392999091 | ecoaxstk = 0 | edh = 28.9745759634041 | epot = -1246.66564224924 | etot = -954.518708863174
+493600  ekin = 131.462531609063 |  erot = 118.973753896344 | edyn = 250.436285505407 | ebond = 39.325501610133 | eexcv = 0 | estk = -807.468407043613 | ehbond = -326.578295917664 | exstk = -147.833725130292 | ecoaxstk = 0 | edh = 28.5435215135117 | epot = -1214.01140496792 | etot = -963.575119462518
+493700  ekin = 132.830858180403 |  erot = 140.825000937044 | edyn = 273.655859117446 | ebond = 48.9198340371933 | eexcv = 0 | estk = -808.46901267308 | ehbond = -334.019085216726 | exstk = -147.331021028579 | ecoaxstk = 0 | edh = 28.269838972715 | epot = -1212.62944590848 | etot = -938.97358679103
+493800  ekin = 135.571785955027 |  erot = 121.379090024801 | edyn = 256.950875979828 | ebond = 43.2402303808688 | eexcv = 0.612312686010724 | estk = -814.906471670837 | ehbond = -342.100353623994 | exstk = -137.620642628616 | ecoaxstk = 0 | edh = 28.6813826598351 | epot = -1222.09354219673 | etot = -965.142666216904
+493900  ekin = 126.06612794239 |  erot = 128.110222750958 | edyn = 254.176350693348 | ebond = 36.6825590758467 | eexcv = 0 | estk = -816.098691674019 | ehbond = -333.634379098606 | exstk = -145.716920136494 | ecoaxstk = 0 | edh = 28.3556694155613 | epot = -1230.41176241771 | etot = -976.235411724362
+494000  ekin = 127.710994336282 |  erot = 113.174730437977 | edyn = 240.88572477426 | ebond = 40.9370563421675 | eexcv = 0 | estk = -823.549112477815 | ehbond = -344.947153768015 | exstk = -145.847593724514 | ecoaxstk = 0 | edh = 28.5626199472223 | epot = -1244.84418368095 | etot = -1003.9584589067
+494100  ekin = 122.709745668546 |  erot = 121.560447987722 | edyn = 244.270193656267 | ebond = 34.7250000640393 | eexcv = 0 | estk = -820.63559185734 | ehbond = -344.560516430185 | exstk = -144.345534287122 | ecoaxstk = 0 | edh = 28.66835245494 | epot = -1246.14829005567 | etot = -1001.8780963994
+494200  ekin = 126.490658166818 |  erot = 128.455870809013 | edyn = 254.946528975831 | ebond = 39.5442657524857 | eexcv = 0 | estk = -817.141092271785 | ehbond = -340.059295620873 | exstk = -142.616184960603 | ecoaxstk = 0 | edh = 28.6977777879302 | epot = -1231.57452931285 | etot = -976.628000337014
+494300  ekin = 144.212061539755 |  erot = 136.805810562119 | edyn = 281.017872101874 | ebond = 40.7074819716089 | eexcv = 0 | estk = -817.575715349348 | ehbond = -330.313645360166 | exstk = -142.589966830994 | ecoaxstk = 0 | edh = 28.9432269255789 | epot = -1220.82861864332 | etot = -939.810746541446
+494400  ekin = 144.623389665956 |  erot = 149.535792023559 | edyn = 294.159181689516 | ebond = 42.0329108038641 | eexcv = 0 | estk = -820.007537061454 | ehbond = -321.106959870113 | exstk = -139.43123389197 | ecoaxstk = 0 | edh = 29.5723986338879 | epot = -1208.94042138578 | etot = -914.781239696269
+494500  ekin = 127.903814825098 |  erot = 144.479113965501 | edyn = 272.382928790599 | ebond = 51.4074163967184 | eexcv = 0 | estk = -792.912348757398 | ehbond = -323.890639582542 | exstk = -149.546946323441 | ecoaxstk = 0 | edh = 29.5591248816262 | epot = -1185.38339338504 | etot = -913.000464594438
+494600  ekin = 139.848367620793 |  erot = 136.656358763107 | edyn = 276.5047263839 | ebond = 38.5219188495442 | eexcv = 0 | estk = -815.187249881531 | ehbond = -339.08335672647 | exstk = -138.712858580367 | ecoaxstk = 0 | edh = 29.6652391846205 | epot = -1224.7963071542 | etot = -948.291580770304
+494700  ekin = 128.302939462248 |  erot = 119.400463569957 | edyn = 247.703403032205 | ebond = 40.6877091483177 | eexcv = 0 | estk = -813.516497045349 | ehbond = -316.803348646844 | exstk = -144.917520534601 | ecoaxstk = 0 | edh = 29.3773351726946 | epot = -1205.17232190578 | etot = -957.468918873577
+494800  ekin = 137.412015148058 |  erot = 145.393547446971 | edyn = 282.805562595029 | ebond = 46.1668739095206 | eexcv = 0 | estk = -817.183140564225 | ehbond = -330.705375885115 | exstk = -142.743033016839 | ecoaxstk = 0 | edh = 29.2622038588411 | epot = -1215.20247169782 | etot = -932.396909102789
+494900  ekin = 132.446727872284 |  erot = 145.585880482377 | edyn = 278.032608354661 | ebond = 53.8342466056552 | eexcv = 0 | estk = -806.329455780797 | ehbond = -349.233753545309 | exstk = -139.997252067837 | ecoaxstk = 0 | edh = 29.313480894884 | epot = -1212.4127338934 | etot = -934.380125538743
+495000  ekin = 147.350974912344 |  erot = 132.749153857475 | edyn = 280.100128769819 | ebond = 32.9206388878179 | eexcv = 0 | estk = -830.418617608823 | ehbond = -321.939767742185 | exstk = -138.708111069422 | ecoaxstk = 0 | edh = 29.1904936733131 | epot = -1228.9553638593 | etot = -948.85523508948
+495100  ekin = 154.531188054362 |  erot = 136.020923297524 | edyn = 290.552111351886 | ebond = 48.0271489728707 | eexcv = 0 | estk = -833.181909345382 | ehbond = -340.049469573312 | exstk = -139.259712689697 | ecoaxstk = 0 | edh = 28.9381738391263 | epot = -1235.52576879639 | etot = -944.973657444507
+495200  ekin = 143.472614523448 |  erot = 143.308623284311 | edyn = 286.781237807759 | ebond = 37.88946703418 | eexcv = 0 | estk = -807.007614385169 | ehbond = -340.379778112066 | exstk = -148.624246374629 | ecoaxstk = 0 | edh = 28.1450459936274 | epot = -1229.97712584406 | etot = -943.195888036298
+495300  ekin = 133.684867753064 |  erot = 130.051694647103 | edyn = 263.736562400168 | ebond = 37.573255171373 | eexcv = 0 | estk = -822.712529371602 | ehbond = -347.531095842414 | exstk = -141.362856294993 | ecoaxstk = 0 | edh = 28.1516017179931 | epot = -1245.88162461964 | etot = -982.145062219476
+495400  ekin = 113.935125943135 |  erot = 130.719899843396 | edyn = 244.655025786531 | ebond = 33.8302865070719 | eexcv = 0 | estk = -812.105280775243 | ehbond = -340.243393260167 | exstk = -142.038597005696 | ecoaxstk = 0 | edh = 27.9895842004444 | epot = -1232.56740033359 | etot = -987.912374547058
+495500  ekin = 133.988380198339 |  erot = 125.986984023511 | edyn = 259.97536422185 | ebond = 34.1007793856194 | eexcv = 0 | estk = -831.588965719285 | ehbond = -352.277418644013 | exstk = -147.721271781328 | ecoaxstk = 0 | edh = 28.3465149395616 | epot = -1269.14036181944 | etot = -1009.16499759759
+495600  ekin = 124.957756421368 |  erot = 123.918656529961 | edyn = 248.876412951329 | ebond = 36.9699902263568 | eexcv = 0 | estk = -832.962755812404 | ehbond = -361.935339749302 | exstk = -146.994925779901 | ecoaxstk = 0 | edh = 28.6046110263737 | epot = -1276.31842008888 | etot = -1027.44200713755
+495700  ekin = 132.225527931904 |  erot = 118.022793225105 | edyn = 250.24832115701 | ebond = 26.6164912650804 | eexcv = 0 | estk = -833.409384368148 | ehbond = -351.538653541841 | exstk = -147.298042969509 | ecoaxstk = 0 | edh = 28.5572655635343 | epot = -1277.07232405088 | etot = -1026.82400289387
+495800  ekin = 135.678850482794 |  erot = 119.753898254532 | edyn = 255.432748737326 | ebond = 35.9674823597373 | eexcv = 0 | estk = -831.35037998947 | ehbond = -331.949280610204 | exstk = -148.468940092732 | ecoaxstk = 0 | edh = 28.6318283354633 | epot = -1247.16928999721 | etot = -991.73654125988
+495900  ekin = 127.520302912429 |  erot = 139.830691293652 | edyn = 267.35099420608 | ebond = 44.0486874668481 | eexcv = 0 | estk = -828.226525345832 | ehbond = -330.583235249846 | exstk = -144.539088479002 | ecoaxstk = 0 | edh = 28.8632895428798 | epot = -1230.43687206495 | etot = -963.085877858871
+496000  ekin = 126.545882537328 |  erot = 135.926377575228 | edyn = 262.472260112556 | ebond = 45.334459224613 | eexcv = 0 | estk = -817.905187630507 | ehbond = -346.480083385454 | exstk = -149.357779107771 | ecoaxstk = 0 | edh = 28.8484682027305 | epot = -1239.56012269639 | etot = -977.087862583833
+496100  ekin = 129.656326563564 |  erot = 141.878781984549 | edyn = 271.535108548113 | ebond = 38.2420267908039 | eexcv = 0 | estk = -821.999504094063 | ehbond = -331.751457985002 | exstk = -146.464599913939 | ecoaxstk = 0 | edh = 28.7293709476914 | epot = -1233.24416425451 | etot = -961.709055706395
+496200  ekin = 141.276349643219 |  erot = 130.553577064526 | edyn = 271.829926707744 | ebond = 41.9550150371444 | eexcv = 0 | estk = -814.049641995755 | ehbond = -317.652712572076 | exstk = -142.224870917033 | ecoaxstk = 0 | edh = 28.9786216424181 | epot = -1202.9935888053 | etot = -931.163662097557
+496300  ekin = 133.596766144631 |  erot = 123.483221194053 | edyn = 257.079987338684 | ebond = 38.9798467548607 | eexcv = 0 | estk = -810.322965789415 | ehbond = -329.20598965974 | exstk = -137.741633462365 | ecoaxstk = 0 | edh = 28.7837158751106 | epot = -1209.50702628155 | etot = -952.427038942864
+496400  ekin = 129.616490895375 |  erot = 138.323336906139 | edyn = 267.939827801514 | ebond = 39.1108976378116 | eexcv = 0 | estk = -826.500510414756 | ehbond = -343.046908059543 | exstk = -148.708607251394 | ecoaxstk = 0 | edh = 28.5247362371359 | epot = -1250.62039185075 | etot = -982.680564049232
+496500  ekin = 126.252154884402 |  erot = 129.853006516864 | edyn = 256.105161401266 | ebond = 31.6167168272346 | eexcv = 0 | estk = -834.981973865032 | ehbond = -340.126584341439 | exstk = -146.679366491921 | ecoaxstk = 0 | edh = 28.9814771692316 | epot = -1261.18973070193 | etot = -1005.08456930066
+496600  ekin = 128.885695105489 |  erot = 121.504714397156 | edyn = 250.390409502646 | ebond = 34.3630047725915 | eexcv = 0 | estk = -838.291184936693 | ehbond = -336.720205351394 | exstk = -137.326881230957 | ecoaxstk = 0 | edh = 29.278066246992 | epot = -1248.69720049946 | etot = -998.306790996814
+496700  ekin = 132.480580954299 |  erot = 143.722317432 | edyn = 276.202898386298 | ebond = 41.3482996280115 | eexcv = 0 | estk = -823.376007242355 | ehbond = -336.220784458633 | exstk = -142.044711611576 | ecoaxstk = 0 | edh = 29.3528310228457 | epot = -1230.94037266171 | etot = -954.737474275408
+496800  ekin = 133.087494112496 |  erot = 139.560969724582 | edyn = 272.648463837078 | ebond = 47.8575388375059 | eexcv = 0 | estk = -826.108063875057 | ehbond = -331.291346453805 | exstk = -145.631090537251 | ecoaxstk = 0 | edh = 29.2900454386805 | epot = -1225.88291658993 | etot = -953.234452752849
+496900  ekin = 117.998718510241 |  erot = 151.581787342525 | edyn = 269.580505852765 | ebond = 39.8819548204973 | eexcv = 0 | estk = -840.06390555785 | ehbond = -329.673642029603 | exstk = -133.985998216329 | ecoaxstk = 0 | edh = 29.4827639815233 | epot = -1234.35882700176 | etot = -964.778321148996
+497000  ekin = 116.753766583407 |  erot = 140.995615604764 | edyn = 257.749382188171 | ebond = 35.3089416560607 | eexcv = 0 | estk = -809.578372167007 | ehbond = -335.147302785187 | exstk = -134.12189019141 | ecoaxstk = 0 | edh = 29.3787543491338 | epot = -1214.15986913841 | etot = -956.410486950239
+497100  ekin = 140.653853605007 |  erot = 131.208564067282 | edyn = 271.862417672289 | ebond = 43.059502430962 | eexcv = 0 | estk = -844.716039260474 | ehbond = -329.966128364096 | exstk = -136.275738569803 | ecoaxstk = 0 | edh = 29.6128832527786 | epot = -1238.28552051063 | etot = -966.423102838343
+497200  ekin = 120.996375699352 |  erot = 132.763364367981 | edyn = 253.759740067334 | ebond = 51.3576212624597 | eexcv = 0 | estk = -828.191868939504 | ehbond = -332.182072160822 | exstk = -139.349615907405 | ecoaxstk = 0 | edh = 29.5408931301839 | epot = -1218.82504261509 | etot = -965.065302547753
+497300  ekin = 131.571377258882 |  erot = 136.23483033251 | edyn = 267.806207591393 | ebond = 44.6356158814889 | eexcv = 0 | estk = -846.652853458505 | ehbond = -326.139104663148 | exstk = -142.47039615235 | ecoaxstk = 0 | edh = 29.0063345244573 | epot = -1241.62040386806 | etot = -973.814196276664
+497400  ekin = 125.387410458548 |  erot = 137.848353856332 | edyn = 263.23576431488 | ebond = 35.8735785678946 | eexcv = 0 | estk = -838.86054958983 | ehbond = -333.826697981729 | exstk = -146.915755521464 | ecoaxstk = 0 | edh = 29.0177896741435 | epot = -1254.71163485099 | etot = -991.475870536105
+497500  ekin = 123.78672384494 |  erot = 132.867365671803 | edyn = 256.654089516743 | ebond = 35.4993156911066 | eexcv = 0 | estk = -829.306073893089 | ehbond = -337.569950596561 | exstk = -140.913290486754 | ecoaxstk = 0 | edh = 29.2808841364043 | epot = -1243.00911514889 | etot = -986.35502563215
+497600  ekin = 121.645330078946 |  erot = 127.776760198491 | edyn = 249.422090277437 | ebond = 44.3468667716088 | eexcv = 0 | estk = -820.693966713615 | ehbond = -322.774488875021 | exstk = -147.131351452653 | ecoaxstk = 0 | edh = 29.3877020128484 | epot = -1216.86523825683 | etot = -967.443147979395
+497700  ekin = 136.480341662604 |  erot = 129.085992735746 | edyn = 265.566334398349 | ebond = 42.7677761686083 | eexcv = 0 | estk = -848.521908888851 | ehbond = -345.490718531261 | exstk = -134.973031253568 | ecoaxstk = 0 | edh = 29.588951484672 | epot = -1256.6289310204 | etot = -991.062596622051
+497800  ekin = 130.714133333219 |  erot = 139.24173567784 | edyn = 269.955869011059 | ebond = 40.0314502139353 | eexcv = 0 | estk = -835.118618837369 | ehbond = -342.437503546611 | exstk = -145.00582996745 | ecoaxstk = 0 | edh = 29.1308239543469 | epot = -1253.39967818315 | etot = -983.443809172089
+497900  ekin = 124.710162432039 |  erot = 114.024691411007 | edyn = 238.734853843046 | ebond = 43.4721097500353 | eexcv = 0 | estk = -831.141697496195 | ehbond = -338.69225353346 | exstk = -148.565463251122 | ecoaxstk = 0 | edh = 29.0809884509367 | epot = -1245.8463160798 | etot = -1007.11146223676
+498000  ekin = 126.552129447529 |  erot = 123.088929346169 | edyn = 249.641058793698 | ebond = 40.1898197081413 | eexcv = 0 | estk = -839.226040512884 | ehbond = -338.768106881473 | exstk = -133.83418713442 | ecoaxstk = 0 | edh = 28.8524139941103 | epot = -1242.78610082653 | etot = -993.145042032828
+498100  ekin = 117.931574354876 |  erot = 138.750456961897 | edyn = 256.682031316773 | ebond = 46.3195206326509 | eexcv = 0 | estk = -820.378968114111 | ehbond = -346.056174927959 | exstk = -150.535526828137 | ecoaxstk = 0 | edh = 28.1942205031144 | epot = -1242.45692873444 | etot = -985.774897417669
+498200  ekin = 128.552845677595 |  erot = 130.180295143705 | edyn = 258.7331408213 | ebond = 39.1877575118247 | eexcv = 0 | estk = -819.754981687262 | ehbond = -337.317837305864 | exstk = -149.063130240837 | ecoaxstk = 0 | edh = 28.159908044001 | epot = -1238.78828367814 | etot = -980.055142856838
+498300  ekin = 125.01911401336 |  erot = 117.863991804141 | edyn = 242.883105817502 | ebond = 41.5307245636464 | eexcv = 0 | estk = -819.279170076658 | ehbond = -331.478422452431 | exstk = -147.733152904933 | ecoaxstk = 0 | edh = 28.4043223870064 | epot = -1228.55569848337 | etot = -985.672592665868
+498400  ekin = 132.541346857281 |  erot = 134.067933475146 | edyn = 266.609280332427 | ebond = 42.9409020140208 | eexcv = 0 | estk = -826.206953933155 | ehbond = -350.385535460323 | exstk = -149.519520995324 | ecoaxstk = 0 | edh = 28.1999012247177 | epot = -1254.97120715006 | etot = -988.361926817636
+498500  ekin = 115.940436502465 |  erot = 128.987140100894 | edyn = 244.927576603359 | ebond = 38.5840990320055 | eexcv = 0 | estk = -812.488114421612 | ehbond = -328.272419136214 | exstk = -154.030656352648 | ecoaxstk = 0 | edh = 28.2849346765629 | epot = -1227.92215620191 | etot = -982.994579598546
+498600  ekin = 125.097677454581 |  erot = 122.511784334219 | edyn = 247.609461788799 | ebond = 43.2672272909965 | eexcv = 0 | estk = -820.701333461711 | ehbond = -336.305481599802 | exstk = -149.263335836285 | ecoaxstk = 0 | edh = 28.5931809028018 | epot = -1234.409742704 | etot = -986.800280915201
+498700  ekin = 121.426328086638 |  erot = 126.420561683689 | edyn = 247.846889770327 | ebond = 44.992564443348 | eexcv = 0 | estk = -811.24816336796 | ehbond = -350.057888817463 | exstk = -144.961277108314 | ecoaxstk = 0 | edh = 28.5416793672827 | epot = -1232.73308548311 | etot = -984.886195712779
+498800  ekin = 129.571443331874 |  erot = 135.35738349188 | edyn = 264.928826823754 | ebond = 43.6643223451382 | eexcv = 0 | estk = -819.139716652865 | ehbond = -355.899262699724 | exstk = -152.316323173376 | ecoaxstk = 0 | edh = 27.8353805417213 | epot = -1255.85559963911 | etot = -990.926772815352
+498900  ekin = 136.182676233527 |  erot = 137.954464601676 | edyn = 274.137140835203 | ebond = 37.2071951689934 | eexcv = 0 | estk = -823.0029426995 | ehbond = -333.476960454467 | exstk = -145.216266788191 | ecoaxstk = 0 | edh = 28.0714525544272 | epot = -1236.41752221874 | etot = -962.280381383534
+499000  ekin = 133.877529687031 |  erot = 145.462163257598 | edyn = 279.339692944629 | ebond = 36.2163144801878 | eexcv = 0 | estk = -812.164012855381 | ehbond = -338.563804721241 | exstk = -141.726294046471 | ecoaxstk = 0 | edh = 28.089301408788 | epot = -1228.14849573412 | etot = -948.808802789487
+499100  ekin = 133.743295624801 |  erot = 119.144401871333 | edyn = 252.887697496135 | ebond = 41.4914587476063 | eexcv = 0 | estk = -816.760006611552 | ehbond = -342.591957992923 | exstk = -154.192858929637 | ecoaxstk = 0 | edh = 27.929044226038 | epot = -1244.12432056047 | etot = -991.236623064333
+499200  ekin = 130.627993062975 |  erot = 135.539238976904 | edyn = 266.167232039879 | ebond = 48.041017644321 | eexcv = 0 | estk = -832.563908249463 | ehbond = -326.884102321224 | exstk = -157.446718070232 | ecoaxstk = 0 | edh = 27.9124149838622 | epot = -1240.94129601274 | etot = -974.774063972856
+499300  ekin = 127.244406176802 |  erot = 140.631549858243 | edyn = 267.875956035045 | ebond = 44.0805294855165 | eexcv = 0 | estk = -825.301359949047 | ehbond = -354.167242821651 | exstk = -147.803645759793 | ecoaxstk = 0 | edh = 28.1448822959032 | epot = -1255.04683674907 | etot = -987.170880714026
+499400  ekin = 140.268759129716 |  erot = 123.785731607299 | edyn = 264.054490737016 | ebond = 47.5896135326758 | eexcv = 0 | estk = -819.057679533984 | ehbond = -345.443836269246 | exstk = -149.113614060971 | ecoaxstk = 0 | edh = 27.9467488709566 | epot = -1238.07876746057 | etot = -974.024276723552
+499500  ekin = 154.015745716151 |  erot = 126.740269606889 | edyn = 280.75601532304 | ebond = 40.9693956970878 | eexcv = 0 | estk = -815.881408749363 | ehbond = -346.050782975943 | exstk = -135.062658895416 | ecoaxstk = 0 | edh = 28.304648522467 | epot = -1227.72080640117 | etot = -946.964791078126
+499600  ekin = 139.832868901331 |  erot = 135.360072327558 | edyn = 275.192941228888 | ebond = 44.6125003542606 | eexcv = 0 | estk = -824.244236093467 | ehbond = -337.619198686265 | exstk = -143.881091312348 | ecoaxstk = 0 | edh = 28.8023471131587 | epot = -1232.32967862466 | etot = -957.136737395772
+499700  ekin = 123.436922629997 |  erot = 135.992083362611 | edyn = 259.429005992608 | ebond = 41.5257889108086 | eexcv = 0 | estk = -830.538346672947 | ehbond = -329.576018247256 | exstk = -154.774559007176 | ecoaxstk = 0 | edh = 29.2701101217531 | epot = -1244.09302489482 | etot = -984.66401890221
+499800  ekin = 121.636818910405 |  erot = 126.406270375236 | edyn = 248.043089285641 | ebond = 44.2547704457096 | eexcv = 0 | estk = -811.582035239386 | ehbond = -345.894227070467 | exstk = -152.419176948764 | ecoaxstk = 0 | edh = 29.2605182352082 | epot = -1236.3801505777 | etot = -988.337061292058
+499900  ekin = 135.013910117689 |  erot = 139.811733259526 | edyn = 274.825643377215 | ebond = 36.8713158775522 | eexcv = 0 | estk = -823.234021779589 | ehbond = -340.060204039516 | exstk = -145.351737051108 | ecoaxstk = 0 | edh = 28.9753912054473 | epot = -1242.79925578721 | etot = -967.973612409998
+500000  ekin = 127.502215826526 |  erot = 114.99045610212 | edyn = 242.492671928646 | ebond = 33.8674257248005 | eexcv = 0 | estk = -818.591846442717 | ehbond = -335.363643722412 | exstk = -144.182911731869 | ecoaxstk = 0 | edh = 28.3811644682469 | epot = -1235.88981170395 | etot = -993.397139775304
+    500000   290.98198     -1269.7572      33.867426     -1108.3876      0.0011652731   6.1629505e+08
+Loop time of 34.9442 on 8 procs for 500000 steps with 148 atoms
+
+Performance: 10542.368 ns/day, 0.002 hours/ns, 14308.513 timesteps/s, 2.118 Matom-step/s
+99.9% CPU use with 8 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.93851    | 11.882     | 21.459     | 211.8 | 34.00
+Bond    | 0.045667   | 0.31308    | 0.54465    |  31.5 |  0.90
+Neigh   | 0.009829   | 0.0098566  | 0.009884   |   0.0 |  0.03
+Comm    | 6.6035     | 15.881     | 26.406     | 172.7 | 45.45
+Output  | 0.052968   | 0.060609   | 0.066067   |   1.9 |  0.17
+Modify  | 3.5554     | 4.7043     | 5.7134     |  35.4 | 13.46
+Other   |            | 2.094      |            |       |  5.99
+
+Nlocal:           18.5 ave          38 max           0 min
+Histogram: 2 2 0 0 0 0 0 2 0 2
+Nghost:          129.5 ave         148 max         110 min
+Histogram: 2 0 2 0 0 0 0 0 2 2
+Neighs:         548.25 ave        1501 max           0 min
+Histogram: 2 2 0 0 0 2 1 0 0 1
+
+Total # of neighbors = 4386
+Ave neighs/atom = 29.635135
+Ave special neighs/atom = 6
+Neighbor list builds = 510
+Dangerous builds = 0
+
+#write_data last_config.${number}.* nocoeff
+#write_restart last_config.${number}.*
+Total wall time: 0:00:34
diff --git a/examples/PACKAGES/frenkel/Fe_mm.eam.fs b/examples/PACKAGES/frenkel/Fe_mm.eam.fs
new file mode 120000
index 00000000000..833ec1dfeb6
--- /dev/null
+++ b/examples/PACKAGES/frenkel/Fe_mm.eam.fs
@@ -0,0 +1 @@
+../../../potentials/Fe_mm.eam.fs
\ No newline at end of file
diff --git a/examples/PACKAGES/frenkel/in.frenkel b/examples/PACKAGES/frenkel/in.frenkel
new file mode 100644
index 00000000000..1f6a3dc42be
--- /dev/null
+++ b/examples/PACKAGES/frenkel/in.frenkel
@@ -0,0 +1,55 @@
+# On-the-fly Wigner-Seitz defect analysis of a bcc iron crystal.
+#
+# A single Frenkel pair is created by hand: one atom is removed to leave a
+# vacancy behind and one extra atom is inserted next to an occupied lattice
+# site to create an interstitial.  The crystal is then run at 600 K, and
+# compute frenkel counts the vacancies and interstitials on the fly.  The
+# defect clusters are written to a dump file with dump local.
+#
+# For a simulation with a changing box, e.g. under fix npt, add the keyword
+# "rescale yes" to the compute so that the reference sites follow the box.
+
+units           metal
+atom_style      atomic
+atom_modify     map array
+boundary        p p p
+
+lattice         bcc 2.8553
+region          box block 0 10 0 10 0 10
+create_box      1 box
+create_atoms    1 box
+
+pair_style      eam/fs
+pair_coeff      * * Fe_mm.eam.fs Fe
+
+# remove one atom to create a vacancy
+
+region          hole sphere 5.0 5.0 5.0 0.3 units lattice
+delete_atoms    region hole compress no
+
+# replace the atom of another site by a <110> dumbbell, so that this site
+# holds two atoms and thus one interstitial
+
+region          dumbbell sphere 2.5 2.5 2.5 0.3 units lattice
+delete_atoms    region dumbbell compress no
+create_atoms    1 single 2.25 2.25 2.5 units lattice
+create_atoms    1 single 2.75 2.75 2.5 units lattice
+
+velocity        all create 1200.0 4928459 mom yes rot yes loop geom
+
+# the reference lattice is the one defined by the lattice command above
+
+compute         fr all frenkel
+
+# c_fr[1] = vacancies, c_fr[2] = interstitials, c_fr[3] = sites with > 2 atoms
+
+thermo_style    custom step temp pe c_fr[1] c_fr[2] c_fr[3]
+thermo          100
+
+# one line per defect cluster: ID, size, and the position of its center
+
+# dump            def all local 250 dump.frenkel index c_fr[1] c_fr[2] c_fr[3] c_fr[4] c_fr[5]
+
+fix             1 all nvt temp 600.0 600.0 0.1
+timestep        0.001
+run             1000
diff --git a/examples/PACKAGES/frenkel/log.28Aug26.frenkel.g++.1 b/examples/PACKAGES/frenkel/log.28Aug26.frenkel.g++.1
new file mode 100644
index 00000000000..8ce77de9749
--- /dev/null
+++ b/examples/PACKAGES/frenkel/log.28Aug26.frenkel.g++.1
@@ -0,0 +1,147 @@
+LAMMPS (4 Jul 2026 - Development - patch_4Jul2026-1129-g2262d634e6-modified)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread.
+  using 1 OpenMP thread(s) per MPI task
+# On-the-fly Wigner-Seitz defect analysis of a bcc iron crystal.
+#
+# A single Frenkel pair is created by hand: one atom is removed to leave a
+# vacancy behind and one extra atom is inserted next to an occupied lattice
+# site to create an interstitial.  The crystal is then run at 600 K, and
+# compute frenkel counts the vacancies and interstitials on the fly.  The
+# defect clusters are written to a dump file with dump local.
+#
+# For a simulation with a changing box, e.g. under fix npt, add the keyword
+# "rescale yes" to the compute so that the reference sites follow the box.
+
+units           metal
+atom_style      atomic
+atom_modify     map array
+boundary        p p p
+
+lattice         bcc 2.8553
+Lattice spacing in x,y,z = 2.8553 2.8553 2.8553
+region          box block 0 10 0 10 0 10
+create_box      1 box
+Created orthogonal box = (0 0 0) to (28.553 28.553 28.553)
+  1 by 1 by 1 MPI processor grid
+create_atoms    1 box
+Created 2000 atoms
+  using lattice units in orthogonal box = (0 0 0) to (28.553 28.553 28.553)
+  create_atoms CPU = 0.000 seconds
+
+pair_style      eam/fs
+pair_coeff      * * Fe_mm.eam.fs Fe
+Reading eam/fs potential file Fe_mm.eam.fs with DATE: 2007-06-11
+
+# remove one atom to create a vacancy
+
+region          hole sphere 5.0 5.0 5.0 0.3 units lattice
+delete_atoms    region hole compress no
+Deleted 1 atoms, new total = 1999
+
+# replace the atom of another site by a <110> dumbbell, so that this site
+# holds two atoms and thus one interstitial
+
+region          dumbbell sphere 2.5 2.5 2.5 0.3 units lattice
+delete_atoms    region dumbbell compress no
+Deleted 1 atoms, new total = 1998
+create_atoms    1 single 2.25 2.25 2.5 units lattice
+Created 1 atoms
+  using lattice units in orthogonal box = (0 0 0) to (28.553 28.553 28.553)
+  create_atoms CPU = 0.000 seconds
+create_atoms    1 single 2.75 2.75 2.5 units lattice
+Created 1 atoms
+  using lattice units in orthogonal box = (0 0 0) to (28.553 28.553 28.553)
+  create_atoms CPU = 0.000 seconds
+
+velocity        all create 1200.0 4928459 mom yes rot yes loop geom
+
+# the reference lattice is the one defined by the lattice command above
+
+compute         fr all frenkel
+
+# c_fr[1] = vacancies, c_fr[2] = interstitials, c_fr[3] = sites with > 2 atoms
+
+thermo_style    custom step temp pe c_fr[1] c_fr[2] c_fr[3]
+thermo          100
+
+# one line per defect cluster: ID, size, and the position of its center
+
+dump            def all local 250 dump.frenkel index c_fr[1] c_fr[2] c_fr[3] c_fr[4] c_fr[5]
+
+fix             1 all nvt temp 600.0 600.0 0.1
+timestep        0.001
+run             1000
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Your simulation uses code contributions which should be cited:
+
+- compute_frenkel command: doi:10.1016/j.cpc.2019.106862
+
+@article{Hammond2020a,
+  author  = "Hammond, Karl D.",
+  title   = "Parallel Point Defect Identification in Molecular Dynamics
+             Simulations Without Post-Processing: A Compute and Dump Style
+             for {LAMMPS}",
+  journal = "Computer Physics Communications",
+  volume  = 247,
+  pages   = 106862,
+  doi     = 10.1016/j.cpc.2019.106862,
+  year    = 2020,
+}
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Compute fr nearest neighbor distance 2.47276 with cluster connection distances 3.70914 for vacancies and 4.50043 for interstitials
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 7.3
+  ghost atom cutoff = 7.3
+  binsize = 3.65, bins = 8 8 8
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair eam/fs, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 4.689 | 4.689 | 4.689 Mbytes
+   Step          Temp          PotEng        c_fr[1]        c_fr[2]        c_fr[3]    
+         0   1200          -8231.7312      1              1              0            
+       100   608.38929     -8078.1413      1              1              0            
+       200   574.49674     -8064.8057      1              1              0            
+       300   621.3738      -8076.2868      1              1              0            
+       400   595.03756     -8073.2538      1              1              0            
+       500   584.89363     -8076.0442      1              1              0            
+       600   578.4585      -8078.8405      0              0              0            
+       700   578.51536     -8080.039       0              0              0            
+       800   606.43402     -8083.3448      0              0              0            
+       900   611.46254     -8080.0163      0              0              0            
+      1000   634.63275     -8085.4413      0              0              0            
+Loop time of 2.04898 on 1 procs for 1000 steps with 2000 atoms
+
+Performance: 42.167 ns/day, 0.569 hours/ns, 488.048 timesteps/s, 976.097 katom-step/s
+99.6% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 1.8148     | 1.8148     | 1.8148     |   0.0 | 88.57
+Neigh   | 0.0096257  | 0.0096257  | 0.0096257  |   0.0 |  0.47
+Comm    | 0.011859   | 0.011859   | 0.011859   |   0.0 |  0.58
+Output  | 0.1919     | 0.1919     | 0.1919     |   0.0 |  9.37
+Modify  | 0.017388   | 0.017388   | 0.017388   |   0.0 |  0.85
+Other   |            | 0.003448   |            |       |  0.17
+
+Nlocal:           2000 ave        2000 max        2000 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:           5360 ave        5360 max        5360 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:         141904 ave      141904 max      141904 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 141904
+Ave neighs/atom = 70.952
+Neighbor list builds = 4
+Dangerous builds = 0
+Total wall time: 0:00:02
diff --git a/examples/PACKAGES/frenkel/log.28Aug26.frenkel.g++.4 b/examples/PACKAGES/frenkel/log.28Aug26.frenkel.g++.4
new file mode 100644
index 00000000000..a2585b4cdc2
--- /dev/null
+++ b/examples/PACKAGES/frenkel/log.28Aug26.frenkel.g++.4
@@ -0,0 +1,147 @@
+LAMMPS (4 Jul 2026 - Development - patch_4Jul2026-1129-g2262d634e6-modified)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread.
+  using 1 OpenMP thread(s) per MPI task
+# On-the-fly Wigner-Seitz defect analysis of a bcc iron crystal.
+#
+# A single Frenkel pair is created by hand: one atom is removed to leave a
+# vacancy behind and one extra atom is inserted next to an occupied lattice
+# site to create an interstitial.  The crystal is then run at 600 K, and
+# compute frenkel counts the vacancies and interstitials on the fly.  The
+# defect clusters are written to a dump file with dump local.
+#
+# For a simulation with a changing box, e.g. under fix npt, add the keyword
+# "rescale yes" to the compute so that the reference sites follow the box.
+
+units           metal
+atom_style      atomic
+atom_modify     map array
+boundary        p p p
+
+lattice         bcc 2.8553
+Lattice spacing in x,y,z = 2.8553 2.8553 2.8553
+region          box block 0 10 0 10 0 10
+create_box      1 box
+Created orthogonal box = (0 0 0) to (28.553 28.553 28.553)
+  2 by 1 by 2 MPI processor grid
+create_atoms    1 box
+Created 2000 atoms
+  using lattice units in orthogonal box = (0 0 0) to (28.553 28.553 28.553)
+  create_atoms CPU = 0.000 seconds
+
+pair_style      eam/fs
+pair_coeff      * * Fe_mm.eam.fs Fe
+Reading eam/fs potential file Fe_mm.eam.fs with DATE: 2007-06-11
+
+# remove one atom to create a vacancy
+
+region          hole sphere 5.0 5.0 5.0 0.3 units lattice
+delete_atoms    region hole compress no
+Deleted 1 atoms, new total = 1999
+
+# replace the atom of another site by a <110> dumbbell, so that this site
+# holds two atoms and thus one interstitial
+
+region          dumbbell sphere 2.5 2.5 2.5 0.3 units lattice
+delete_atoms    region dumbbell compress no
+Deleted 1 atoms, new total = 1998
+create_atoms    1 single 2.25 2.25 2.5 units lattice
+Created 1 atoms
+  using lattice units in orthogonal box = (0 0 0) to (28.553 28.553 28.553)
+  create_atoms CPU = 0.000 seconds
+create_atoms    1 single 2.75 2.75 2.5 units lattice
+Created 1 atoms
+  using lattice units in orthogonal box = (0 0 0) to (28.553 28.553 28.553)
+  create_atoms CPU = 0.000 seconds
+
+velocity        all create 1200.0 4928459 mom yes rot yes loop geom
+
+# the reference lattice is the one defined by the lattice command above
+
+compute         fr all frenkel
+
+# c_fr[1] = vacancies, c_fr[2] = interstitials, c_fr[3] = sites with > 2 atoms
+
+thermo_style    custom step temp pe c_fr[1] c_fr[2] c_fr[3]
+thermo          100
+
+# one line per defect cluster: ID, size, and the position of its center
+
+dump            def all local 250 dump.frenkel index c_fr[1] c_fr[2] c_fr[3] c_fr[4] c_fr[5]
+
+fix             1 all nvt temp 600.0 600.0 0.1
+timestep        0.001
+run             1000
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Your simulation uses code contributions which should be cited:
+
+- compute_frenkel command: doi:10.1016/j.cpc.2019.106862
+
+@article{Hammond2020a,
+  author  = "Hammond, Karl D.",
+  title   = "Parallel Point Defect Identification in Molecular Dynamics
+             Simulations Without Post-Processing: A Compute and Dump Style
+             for {LAMMPS}",
+  journal = "Computer Physics Communications",
+  volume  = 247,
+  pages   = 106862,
+  doi     = 10.1016/j.cpc.2019.106862,
+  year    = 2020,
+}
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Compute fr nearest neighbor distance 2.47276 with cluster connection distances 3.70914 for vacancies and 4.50043 for interstitials
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 7.3
+  ghost atom cutoff = 7.3
+  binsize = 3.65, bins = 8 8 8
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair eam/fs, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.759 | 3.759 | 3.759 Mbytes
+   Step          Temp          PotEng        c_fr[1]        c_fr[2]        c_fr[3]    
+         0   1200          -8231.7312      1              1              0            
+       100   608.38929     -8078.1413      1              1              0            
+       200   574.49674     -8064.8057      1              1              0            
+       300   621.3738      -8076.2868      1              1              0            
+       400   595.03756     -8073.2538      1              1              0            
+       500   584.89363     -8076.0442      1              1              0            
+       600   578.4585      -8078.8405      0              0              0            
+       700   578.51536     -8080.039       0              0              0            
+       800   606.43402     -8083.3448      0              0              0            
+       900   611.46254     -8080.0163      0              0              0            
+      1000   634.63275     -8085.4413      0              0              0            
+Loop time of 0.51699 on 4 procs for 1000 steps with 2000 atoms
+
+Performance: 167.121 ns/day, 0.144 hours/ns, 1934.274 timesteps/s, 3.869 Matom-step/s
+99.4% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.37414    | 0.38551    | 0.39564    |   1.5 | 74.57
+Neigh   | 0.0027648  | 0.0027711  | 0.0027778  |   0.0 |  0.54
+Comm    | 0.018423   | 0.028578   | 0.039916   |   5.6 |  5.53
+Output  | 0.093002   | 0.09303    | 0.093104   |   0.0 | 17.99
+Modify  | 0.0051955  | 0.0053101  | 0.0053943  |   0.1 |  1.03
+Other   |            | 0.001792   |            |       |  0.35
+
+Nlocal:            500 ave         507 max         488 min
+Histogram: 1 0 0 0 0 0 1 0 1 1
+Nghost:        2871.25 ave        2880 max        2852 min
+Histogram: 1 0 0 0 0 0 0 0 2 1
+Neighs:          35476 ave       36914 max       33731 min
+Histogram: 1 0 1 0 0 0 0 0 0 2
+
+Total # of neighbors = 141904
+Ave neighs/atom = 70.952
+Neighbor list builds = 4
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/gjf/README b/examples/PACKAGES/gjf/README
similarity index 100%
rename from examples/gjf/README
rename to examples/PACKAGES/gjf/README
diff --git a/examples/gjf/argon.lmp b/examples/PACKAGES/gjf/argon.lmp
similarity index 100%
rename from examples/gjf/argon.lmp
rename to examples/PACKAGES/gjf/argon.lmp
diff --git a/examples/gjf/ff-argon.lmp b/examples/PACKAGES/gjf/ff-argon.lmp
similarity index 100%
rename from examples/gjf/ff-argon.lmp
rename to examples/PACKAGES/gjf/ff-argon.lmp
diff --git a/examples/gjf/in.gjf.vfull b/examples/PACKAGES/gjf/in.gjf.vfull
similarity index 100%
rename from examples/gjf/in.gjf.vfull
rename to examples/PACKAGES/gjf/in.gjf.vfull
diff --git a/examples/gjf/in.gjf.vhalf b/examples/PACKAGES/gjf/in.gjf.vhalf
similarity index 100%
rename from examples/gjf/in.gjf.vhalf
rename to examples/PACKAGES/gjf/in.gjf.vhalf
diff --git a/examples/gjf/log.2Apr25.gjf.vfull.g++.1 b/examples/PACKAGES/gjf/log.2Apr25.gjf.vfull.g++.1
similarity index 100%
rename from examples/gjf/log.2Apr25.gjf.vfull.g++.1
rename to examples/PACKAGES/gjf/log.2Apr25.gjf.vfull.g++.1
diff --git a/examples/gjf/log.2Apr25.gjf.vfull.g++.4 b/examples/PACKAGES/gjf/log.2Apr25.gjf.vfull.g++.4
similarity index 100%
rename from examples/gjf/log.2Apr25.gjf.vfull.g++.4
rename to examples/PACKAGES/gjf/log.2Apr25.gjf.vfull.g++.4
diff --git a/examples/gjf/log.2Apr25.gjf.vhalf.g++.1 b/examples/PACKAGES/gjf/log.2Apr25.gjf.vhalf.g++.1
similarity index 100%
rename from examples/gjf/log.2Apr25.gjf.vhalf.g++.1
rename to examples/PACKAGES/gjf/log.2Apr25.gjf.vhalf.g++.1
diff --git a/examples/gjf/log.2Apr25.gjf.vhalf.g++.4 b/examples/PACKAGES/gjf/log.2Apr25.gjf.vhalf.g++.4
similarity index 100%
rename from examples/gjf/log.2Apr25.gjf.vhalf.g++.4
rename to examples/PACKAGES/gjf/log.2Apr25.gjf.vhalf.g++.4
diff --git a/examples/relres/Data.22DMH.in.real b/examples/PACKAGES/relres/Data.22DMH.in.real
similarity index 100%
rename from examples/relres/Data.22DMH.in.real
rename to examples/PACKAGES/relres/Data.22DMH.in.real
diff --git a/examples/relres/Data.22DMH.in.relres b/examples/PACKAGES/relres/Data.22DMH.in.relres
similarity index 100%
rename from examples/relres/Data.22DMH.in.relres
rename to examples/PACKAGES/relres/Data.22DMH.in.relres
diff --git a/examples/relres/README b/examples/PACKAGES/relres/README
similarity index 100%
rename from examples/relres/README
rename to examples/PACKAGES/relres/README
diff --git a/examples/relres/in.22DMH.real b/examples/PACKAGES/relres/in.22DMH.real
similarity index 100%
rename from examples/relres/in.22DMH.real
rename to examples/PACKAGES/relres/in.22DMH.real
diff --git a/examples/relres/in.22DMH.relres b/examples/PACKAGES/relres/in.22DMH.relres
similarity index 100%
rename from examples/relres/in.22DMH.relres
rename to examples/PACKAGES/relres/in.22DMH.relres
diff --git a/examples/relres/in.22DMH.respa b/examples/PACKAGES/relres/in.22DMH.respa
similarity index 100%
rename from examples/relres/in.22DMH.respa
rename to examples/PACKAGES/relres/in.22DMH.respa
diff --git a/examples/relres/log.05Mar21.22DMH.real.g++.1 b/examples/PACKAGES/relres/log.05Mar21.22DMH.real.g++.1
similarity index 100%
rename from examples/relres/log.05Mar21.22DMH.real.g++.1
rename to examples/PACKAGES/relres/log.05Mar21.22DMH.real.g++.1
diff --git a/examples/relres/log.05Mar21.22DMH.real.g++.4 b/examples/PACKAGES/relres/log.05Mar21.22DMH.real.g++.4
similarity index 100%
rename from examples/relres/log.05Mar21.22DMH.real.g++.4
rename to examples/PACKAGES/relres/log.05Mar21.22DMH.real.g++.4
diff --git a/examples/relres/log.05Mar21.22DMH.relres.g++.1 b/examples/PACKAGES/relres/log.05Mar21.22DMH.relres.g++.1
similarity index 100%
rename from examples/relres/log.05Mar21.22DMH.relres.g++.1
rename to examples/PACKAGES/relres/log.05Mar21.22DMH.relres.g++.1
diff --git a/examples/relres/log.05Mar21.22DMH.relres.g++.4 b/examples/PACKAGES/relres/log.05Mar21.22DMH.relres.g++.4
similarity index 100%
rename from examples/relres/log.05Mar21.22DMH.relres.g++.4
rename to examples/PACKAGES/relres/log.05Mar21.22DMH.relres.g++.4
diff --git a/examples/relres/log.05Mar21.22DMH.respa.g++.1 b/examples/PACKAGES/relres/log.05Mar21.22DMH.respa.g++.1
similarity index 100%
rename from examples/relres/log.05Mar21.22DMH.respa.g++.1
rename to examples/PACKAGES/relres/log.05Mar21.22DMH.respa.g++.1
diff --git a/examples/relres/log.05Mar21.22DMH.respa.g++.4 b/examples/PACKAGES/relres/log.05Mar21.22DMH.respa.g++.4
similarity index 100%
rename from examples/relres/log.05Mar21.22DMH.respa.g++.4
rename to examples/PACKAGES/relres/log.05Mar21.22DMH.respa.g++.4
diff --git a/examples/tracker/contact_history.dat b/examples/PACKAGES/tracker/contact_history.dat
similarity index 100%
rename from examples/tracker/contact_history.dat
rename to examples/PACKAGES/tracker/contact_history.dat
diff --git a/examples/tracker/in.track b/examples/PACKAGES/tracker/in.track
similarity index 100%
rename from examples/tracker/in.track
rename to examples/PACKAGES/tracker/in.track
diff --git a/examples/tracker/lifetime_hist.dat b/examples/PACKAGES/tracker/lifetime_hist.dat
similarity index 100%
rename from examples/tracker/lifetime_hist.dat
rename to examples/PACKAGES/tracker/lifetime_hist.dat
diff --git a/examples/tracker/log.29Aug24.track.g++.1 b/examples/PACKAGES/tracker/log.29Aug24.track.g++.1
similarity index 100%
rename from examples/tracker/log.29Aug24.track.g++.1
rename to examples/PACKAGES/tracker/log.29Aug24.track.g++.1
diff --git a/examples/tracker/reference/contact_history.dat b/examples/PACKAGES/tracker/reference/contact_history.dat
similarity index 100%
rename from examples/tracker/reference/contact_history.dat
rename to examples/PACKAGES/tracker/reference/contact_history.dat
diff --git a/examples/tracker/reference/lifetime_hist.dat b/examples/PACKAGES/tracker/reference/lifetime_hist.dat
similarity index 100%
rename from examples/tracker/reference/lifetime_hist.dat
rename to examples/PACKAGES/tracker/reference/lifetime_hist.dat
diff --git a/examples/README b/examples/README
index 92066e94c37..796c78b644c 100644
--- a/examples/README
+++ b/examples/README
@@ -62,6 +62,8 @@ amoeba:   small water and bio models with AMOEBA and HIPPO potentials
 atm:      Axilrod-Teller-Muto potential
 balance:  dynamic load balancing, 2d system
 body:     body particles, 2d system
+bpm:      simulations of solid elastic/plastic deformation and fracture
+charmmfsw: solvated protein with CHARMM force field and force switching
 cmap:     CMAP 5-body contributions to CHARMM force field
 colloid:  big colloid particles in a small particle solvent, 2d system
 comb:     models using the COMB potential
@@ -76,9 +78,10 @@ ellipse:  ellipsoidal particles in spherical solvent, 2d system
 fire:     examples for using minimization styles fire and quickmin
 flow:     Couette and Poiseuille flow in a 2d channel
 friction: frictional contact of spherical asperities between 2d surfaces
-gjf:      use of fix gjf for Gronbech-Jensen/Farago thermostat
 granregion: use of fix wall/region/gran as boundary on granular particles
-grid      use of commands which overlay grids on the simulation domain
+gransurf: granular particles interacting with line or triangle surfaces
+granular: granular models using the pair style granular variants
+grid:     use of commands which overlay grids on the simulation domain
 hyper:    global and local hyperdynamics of diffusion on Pt surface
 indent:   spherical indenter into a 2d solid
 kim:      use of potentials in Knowledge Base for Interatomic Models (KIM)
@@ -90,6 +93,7 @@ mesh:     create_atoms mesh command examples
 micelle:  self-assembly of small lipid-like molecules into 2d bilayers
 min:      energy minimization of 2d LJ melt
 mliap:    examples for using several bundled ML-IAP potentials
+multi:    multi neighboring for systems with large interaction disparities
 nb3b:     use of nonbonded 3-body harmonic pair style
 neb:      nudged elastic band (NEB) calculation for barrier finding
 nemd:     non-equilibrium MD of 2d sheared system
@@ -97,6 +101,7 @@ numdiff:  numerical difference computation of forces, virial, and Born matrix
 obstacle: flow around two voids in a 2d channel
 peptide:  dynamics of a small solvated peptide chain (5-mer)
 peri:     Peridynamic model of cylinder impacted by indenter
+plugins:  example plugins loading LAMMPS styles from shared object files
 pour:     pouring of granular particles into a 3d box, then chute flow
 prd:      parallel replica dynamics of vacancy diffusion in bulk Si
 python:   use of PYTHON package to invoke Python code from input script
@@ -105,8 +110,8 @@ rdf-adf:  computing radial and angle distribution functions for water
 reaxff:   RDX and TATB and several other models using ReaxFF
 replicate: use of replicate command
 rerun:    use of rerun and read_dump commands
-rigid:    rigid bodies modeled as independent or coupled
 rheo:     RHEO simulations of fluid flows and phase transitions
+rigid:    rigid bodies modeled as independent or coupled
 shear:    sideways shear applied to 2d solid, with and without a void
 snap:     examples for using several bundled SNAP potentials
 srd:      stochastic rotation dynamics (SRD) particles as solvent
@@ -118,7 +123,7 @@ template: examples for using atom_style template and comparing to atom style mol
 tersoff:  regression test input for Tersoff variants
 threebody: regression test input for a variety of threebody potentials
 triclinic: general triclinic simulation boxes versus orthogonal boxes
-ttm:      two-temeprature model examples
+ttm:      two-temperature model examples
 vashishta: models using the Vashishta potential
 voronoi:  Voronoi tesselation via compute voronoi/atom command
 wall:     use of reflective walls with different stochastic models
@@ -156,6 +161,10 @@ The COUPLE directory has examples of how to use LAMMPS as a library,
 either by itself or in tandem with another code or library.  See the
 COUPLE/README file to get started.
 
+The DIFFUSE directory has example scripts for computing the diffusion
+coefficient of a 2d LJ fluid using 2 different methods.  See the
+DIFFUSE/README file for more info.
+
 The ELASTIC directory has an example script for computing elastic
 stiffness tensor (elastic constants)
 at zero temperature, using an Si example.  See the
diff --git a/examples/SPIN/setforce_spin/in.spin.setforce b/examples/SPIN/setforce_spin/in.spin.setforce
index 4edf70eb52d..64b3547eff4 100644
--- a/examples/SPIN/setforce_spin/in.spin.setforce
+++ b/examples/SPIN/setforce_spin/in.spin.setforce
@@ -1,59 +1,59 @@
 
-units 		metal
-dimension 	3
-boundary 	f f f
-atom_style 	spin
+units           metal
+dimension       3
+boundary        f f f
+atom_style      spin
 
 # necessary for the serial algorithm (sametag)
-atom_modify 	map array 
+atom_modify     map array
 
-lattice 	sc 3.0
-region 		box block 0.0 10.0 0.0 10.0 0.0 4.0
-create_box 	2 box
-region		reg1 block 0.0 10.0 	0.0 5.0 	0.0 1.0
-region		reg2 block 0.0 10.0 	6.0 10.0 	0.0 1.0
-create_atoms 	1 region reg1 
-create_atoms 	2 region reg2
+lattice         sc 3.0
+region          box block 0.0 10.0 0.0 10.0 0.0 4.0
+create_box      2 box
+region          reg1 block 0.0 10.0     0.0 5.0         0.0 1.0
+region          reg2 block 0.0 10.0     6.0 10.0        0.0 1.0
+create_atoms    1 region reg1
+create_atoms    2 region reg2
 
 # setting mass, mag. moments, and interactions for bcc iron
 
-mass		1 55.845
-mass		2 55.845
-set 		region reg1 spin 2.2 0.0 0.0 1.0
-set 		region reg2 spin/random 31 2.2
+mass            1 55.845
+mass            2 55.845
+set             region reg1 spin/atom 2.2 0.0 0.0 1.0
+set             region reg2 spin/atom/random 31 2.2
 
-group 		fixed_spin region reg1
+group           fixed_spin region reg1
 
-pair_style 	hybrid/overlay spin/exchange 3.1 spin/dmi 3.1
-pair_coeff 	* * spin/exchange exchange 3.1 -0.01593 0.06626915552 1.211
-pair_coeff	* * spin/dmi dmi 3.1 0.12e-03 0.0 0.0 1.0
+pair_style      hybrid/overlay spin/exchange 3.1 spin/dmi 3.1
+pair_coeff      * * spin/exchange exchange 3.1 -0.01593 0.06626915552 1.211
+pair_coeff      * * spin/dmi dmi 3.1 0.12e-03 0.0 0.0 1.0
 
-neighbor 	0.1 bin
-neigh_modify 	every 10 check yes delay 20
+neighbor        0.1 bin
+neigh_modify    every 10 check yes delay 20
 
-fix 		1 all precession/spin zeeman 0.0 0.0 0.0 1.0 anisotropy 5e-05 0.0 0.0 1.0 
-fix_modify	1 energy yes
-fix 		2 fixed_spin setforce/spin 0.0 0.0 0.0
-fix 		3 all langevin/spin 0.0 0.1 21
-fix		4 all nve/spin lattice frozen 
+fix             1 all precession/spin zeeman 0.0 0.0 0.0 1.0 anisotropy 5e-05 0.0 0.0 1.0
+fix_modify      1 energy yes
+fix             2 fixed_spin setforce/spin 0.0 0.0 0.0
+fix             3 all langevin/spin 0.0 0.1 21
+fix             4 all nve/spin lattice frozen
 
-timestep	0.0001
+timestep        0.0001
 
-compute 	out_mag    all spin
-variable 	magx      equal c_out_mag[1]
-variable 	magy      equal c_out_mag[2]
-variable 	magz      equal c_out_mag[3]
-variable 	magnorm   equal c_out_mag[4]
-variable 	emag      equal c_out_mag[5]
-variable 	tmag      equal c_out_mag[6]
+compute         out_mag    all spin
+variable        magx      equal c_out_mag[1]
+variable        magy      equal c_out_mag[2]
+variable        magz      equal c_out_mag[3]
+variable        magnorm   equal c_out_mag[4]
+variable        emag      equal c_out_mag[5]
+variable        tmag      equal c_out_mag[6]
 
 thermo          100
 thermo_style    custom step time v_magx v_magz v_magnorm v_tmag pe v_emag etotal
 thermo_modify   format float %20.15g
 
-compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
-dump 		1 all custom 100 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[5] c_outsp[6] c_outsp[7]
+# compute         outsp all property/atom spx spy spz sp fmx fmy fmz
+# dump            1 all custom 100 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[5] c_outsp[6] c_outsp[7]
 
-min_style	spin
-min_modify 	alpha_damp 1.0 discrete_factor 20.0
+min_style       spin
+min_modify      alpha_damp 1.0 discrete_factor 20.0
 minimize        1.0e-16 1.0e-16 1000 100
diff --git a/examples/SPIN/setforce_spin/log.01Sep2026.spin.setforce.g++.1 b/examples/SPIN/setforce_spin/log.01Sep2026.spin.setforce.g++.1
new file mode 100644
index 00000000000..c5d68b5afce
--- /dev/null
+++ b/examples/SPIN/setforce_spin/log.01Sep2026.spin.setforce.g++.1
@@ -0,0 +1,164 @@
+LAMMPS (4 Jul 2026 - Development - patch_4Jul2026-1228-g4f50a6045e-modified)
+  using 1 OpenMP thread(s) per MPI task
+
+units           metal
+dimension       3
+boundary        f f f
+atom_style      spin
+
+# necessary for the serial algorithm (sametag)
+atom_modify     map array
+
+lattice         sc 3.0
+Lattice spacing in x,y,z = 3 3 3
+region          box block 0.0 10.0 0.0 10.0 0.0 4.0
+create_box      2 box
+Created orthogonal box = (0 0 0) to (30 30 12)
+  1 by 1 by 1 MPI processor grid
+region          reg1 block 0.0 10.0     0.0 5.0         0.0 1.0
+region          reg2 block 0.0 10.0     6.0 10.0        0.0 1.0
+create_atoms    1 region reg1
+Created 120 atoms
+  using lattice units in orthogonal box = (0 0 0) to (30 30 12)
+  create_atoms CPU = 0.000 seconds
+create_atoms    2 region reg2
+Created 80 atoms
+  using lattice units in orthogonal box = (0 0 0) to (30 30 12)
+  create_atoms CPU = 0.000 seconds
+
+# setting mass, mag. moments, and interactions for bcc iron
+
+mass            1 55.845
+mass            2 55.845
+set             region reg1 spin/atom 2.2 0.0 0.0 1.0
+Setting atom values ...
+  120 settings made for spin/atom
+set             region reg2 spin/atom/random 31 2.2
+Setting atom values ...
+  80 settings made for spin/atom/random
+
+group           fixed_spin region reg1
+120 atoms in group fixed_spin
+
+pair_style      hybrid/overlay spin/exchange 3.1 spin/dmi 3.1
+pair_coeff      * * spin/exchange exchange 3.1 -0.01593 0.06626915552 1.211
+pair_coeff      * * spin/dmi dmi 3.1 0.12e-03 0.0 0.0 1.0
+
+neighbor        0.1 bin
+neigh_modify    every 10 check yes delay 20
+
+fix             1 all precession/spin zeeman 0.0 0.0 0.0 1.0 anisotropy 5e-05 0.0 0.0 1.0
+fix_modify      1 energy yes
+fix             2 fixed_spin setforce/spin 0.0 0.0 0.0
+fix             3 all langevin/spin 0.0 0.1 21
+fix             4 all nve/spin lattice frozen
+
+timestep        0.0001
+
+compute         out_mag    all spin
+variable        magx      equal c_out_mag[1]
+variable        magy      equal c_out_mag[2]
+variable        magz      equal c_out_mag[3]
+variable        magnorm   equal c_out_mag[4]
+variable        emag      equal c_out_mag[5]
+variable        tmag      equal c_out_mag[6]
+
+thermo          100
+thermo_style    custom step time v_magx v_magz v_magnorm v_tmag pe v_emag etotal
+thermo_modify   format float %20.15g
+
+# compute         outsp all property/atom spx spy spz sp fmx fmy fmz
+# dump            1 all custom 100 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[5] c_outsp[6] c_outsp[7]
+
+min_style       spin
+min_modify      alpha_damp 1.0 discrete_factor 20.0
+minimize        1.0e-16 1.0e-16 1000 100
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Your simulation uses code contributions which should be cited:
+
+- fix nve/spin command: https://doi.org/10.1016/j.jcp.2018.06.042
+
+@article{tranchida2018massively,
+title={Massively Parallel Symplectic Algorithm for Coupled Magnetic Spin    Dynamics and Molecular Dynamics},
+author={Tranchida, J and Plimpton, S J and Thibaudeau, P and Thompson, A P},
+journal={Journal of Computational Physics},
+volume={372},
+pages={406--425},
+year={2018},
+publisher={Elsevier}
+doi={10.1016/j.jcp.2018.06.042}
+}
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Switching to 'neigh_modify every 1 delay 0 check yes' setting during minimization
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 3.2
+  ghost atom cutoff = 3.2
+  binsize = 1.6, bins = 19 19 8
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair spin/exchange, perpetual
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+  (2) pair spin/dmi, perpetual, copy from (1)
+      attributes: full, newton on
+      pair build: copy
+      stencil: none
+      bin: none
+Per MPI rank memory allocation (min/avg/max) = 5.081 | 5.081 | 5.081 Mbytes
+   Step          Time          v_magx         v_magz       v_magnorm        v_tmag         PotEng         v_emag         TotEng    
+         0                     0 0.000143282585570239    0.615515043943419    0.615726279597251     24.9364200982478    0.121881906963737    0.121881906963737    0.121881906963737
+       100                  0.01 0.000616167502203097    0.594467364025194    0.594498630048783  0.00188964439583802   0.0371335982020528   0.0371335982020522   0.0371335982020528
+       200                  0.02 0.000498981016106215    0.595175581059792    0.595218717456538 0.000158614984300385    0.036877233648055   0.0368772336480544    0.036877233648055
+       300                  0.03 0.000211899815837572    0.595357874794342    0.595402442288391 1.44454891242177e-05   0.0368548794182375    0.036854879418237   0.0368548794182375
+       400                  0.04 7.98967577397158e-05    0.595395828381057    0.595440657806237 1.50721782707597e-06   0.0368527556548781   0.0368527556548775   0.0368527556548781
+       500                  0.05  2.9121648914103e-05    0.595403174462525    0.595448064489507 1.74330474543395e-07    0.036852525423954   0.0368525254239533    0.036852525423954
+       600                  0.06 1.04772320898497e-05    0.595404457003426    0.595449362424563 2.12204214498221e-08   0.0368524982492743   0.0368524982492736   0.0368524982492743
+       700                  0.07 3.74634771616422e-06    0.595404627382825    0.595449536940641 2.63852407890463e-09    0.036852494912626   0.0368524949126256    0.036852494912626
+       800                  0.08 1.33525617457914e-06    0.595404626884198    0.595449537611055 3.30772506699851e-10   0.0368524944963445   0.0368524944963439   0.0368524944963445
+       900                  0.09 4.75054785504803e-07    0.595404613763238    0.595449524836571 4.15940445257144e-11   0.0368524944440918   0.0368524944440912   0.0368524944440918
+      1000                   0.1 1.68843135202601e-07     0.59540460640039    0.595449517580793 5.23632581178917e-12    0.036852494437518   0.0368524944375173    0.036852494437518
+Loop time of 0.0425063 on 1 procs for 1000 steps with 200 atoms
+
+99.6% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+Minimization stats:
+  Stopping criterion = max iterations
+  Energy initial, next-to-last, final = 
+     0.121881906963737 0.0368524944375376  0.036852494437518
+  Force two-norm initial, final = 0 0
+  Force max component initial, final = 0 0
+  Final line search alpha, max atom move = 0 0
+  Iterations, force evaluations = 1000 1000
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.03806    | 0.03806    | 0.03806    |   0.0 | 89.54
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 5.3928e-05 | 5.3928e-05 | 5.3928e-05 |   0.0 |  0.13
+Output  | 7.9663e-05 | 7.9663e-05 | 7.9663e-05 |   0.0 |  0.19
+Modify  | 0.0021455  | 0.0021455  | 0.0021455  |   0.0 |  5.05
+Other   |            | 0.002167   |            |       |  5.10
+
+Nlocal:            200 ave         200 max         200 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:          920 ave         920 max         920 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 920
+Ave neighs/atom = 4.6
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/SPIN/setforce_spin/log.01Sep2026.spin.setforce.g++.4 b/examples/SPIN/setforce_spin/log.01Sep2026.spin.setforce.g++.4
new file mode 100644
index 00000000000..f454e5e0174
--- /dev/null
+++ b/examples/SPIN/setforce_spin/log.01Sep2026.spin.setforce.g++.4
@@ -0,0 +1,164 @@
+LAMMPS (4 Jul 2026 - Development - patch_4Jul2026-1228-g4f50a6045e-modified)
+  using 1 OpenMP thread(s) per MPI task
+
+units           metal
+dimension       3
+boundary        f f f
+atom_style      spin
+
+# necessary for the serial algorithm (sametag)
+atom_modify     map array
+
+lattice         sc 3.0
+Lattice spacing in x,y,z = 3 3 3
+region          box block 0.0 10.0 0.0 10.0 0.0 4.0
+create_box      2 box
+Created orthogonal box = (0 0 0) to (30 30 12)
+  2 by 2 by 1 MPI processor grid
+region          reg1 block 0.0 10.0     0.0 5.0         0.0 1.0
+region          reg2 block 0.0 10.0     6.0 10.0        0.0 1.0
+create_atoms    1 region reg1
+Created 120 atoms
+  using lattice units in orthogonal box = (0 0 0) to (30 30 12)
+  create_atoms CPU = 0.001 seconds
+create_atoms    2 region reg2
+Created 80 atoms
+  using lattice units in orthogonal box = (0 0 0) to (30 30 12)
+  create_atoms CPU = 0.000 seconds
+
+# setting mass, mag. moments, and interactions for bcc iron
+
+mass            1 55.845
+mass            2 55.845
+set             region reg1 spin/atom 2.2 0.0 0.0 1.0
+Setting atom values ...
+  120 settings made for spin/atom
+set             region reg2 spin/atom/random 31 2.2
+Setting atom values ...
+  80 settings made for spin/atom/random
+
+group           fixed_spin region reg1
+120 atoms in group fixed_spin
+
+pair_style      hybrid/overlay spin/exchange 3.1 spin/dmi 3.1
+pair_coeff      * * spin/exchange exchange 3.1 -0.01593 0.06626915552 1.211
+pair_coeff      * * spin/dmi dmi 3.1 0.12e-03 0.0 0.0 1.0
+
+neighbor        0.1 bin
+neigh_modify    every 10 check yes delay 20
+
+fix             1 all precession/spin zeeman 0.0 0.0 0.0 1.0 anisotropy 5e-05 0.0 0.0 1.0
+fix_modify      1 energy yes
+fix             2 fixed_spin setforce/spin 0.0 0.0 0.0
+fix             3 all langevin/spin 0.0 0.1 21
+fix             4 all nve/spin lattice frozen
+
+timestep        0.0001
+
+compute         out_mag    all spin
+variable        magx      equal c_out_mag[1]
+variable        magy      equal c_out_mag[2]
+variable        magz      equal c_out_mag[3]
+variable        magnorm   equal c_out_mag[4]
+variable        emag      equal c_out_mag[5]
+variable        tmag      equal c_out_mag[6]
+
+thermo          100
+thermo_style    custom step time v_magx v_magz v_magnorm v_tmag pe v_emag etotal
+thermo_modify   format float %20.15g
+
+# compute         outsp all property/atom spx spy spz sp fmx fmy fmz
+# dump            1 all custom 100 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[5] c_outsp[6] c_outsp[7]
+
+min_style       spin
+min_modify      alpha_damp 1.0 discrete_factor 20.0
+minimize        1.0e-16 1.0e-16 1000 100
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Your simulation uses code contributions which should be cited:
+
+- fix nve/spin command: https://doi.org/10.1016/j.jcp.2018.06.042
+
+@article{tranchida2018massively,
+title={Massively Parallel Symplectic Algorithm for Coupled Magnetic Spin    Dynamics and Molecular Dynamics},
+author={Tranchida, J and Plimpton, S J and Thibaudeau, P and Thompson, A P},
+journal={Journal of Computational Physics},
+volume={372},
+pages={406--425},
+year={2018},
+publisher={Elsevier}
+doi={10.1016/j.jcp.2018.06.042}
+}
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Switching to 'neigh_modify every 1 delay 0 check yes' setting during minimization
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 3.2
+  ghost atom cutoff = 3.2
+  binsize = 1.6, bins = 19 19 8
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair spin/exchange, perpetual
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+  (2) pair spin/dmi, perpetual, copy from (1)
+      attributes: full, newton on
+      pair build: copy
+      stencil: none
+      bin: none
+Per MPI rank memory allocation (min/avg/max) = 5.073 | 5.073 | 5.073 Mbytes
+   Step          Time          v_magx         v_magz       v_magnorm        v_tmag         PotEng         v_emag         TotEng    
+         0                     0 0.000143282585570239    0.615515043943419    0.615726279597251     24.9364200982478    0.121881906963737    0.121881906963737    0.121881906963737
+       100                  0.01 0.000616167502203098    0.594467364025194    0.594498630048784  0.00188964439583802   0.0371335982020525    0.037133598202052   0.0371335982020525
+       200                  0.02 0.000498981016106215    0.595175581059791    0.595218717456538 0.000158614984300385   0.0368772336480548   0.0368772336480543   0.0368772336480548
+       300                  0.03 0.000211899815837572    0.595357874794342    0.595402442288391 1.44454891242177e-05   0.0368548794182373   0.0368548794182367   0.0368548794182373
+       400                  0.04  7.9896757739716e-05    0.595395828381057    0.595440657806237 1.50721782707597e-06   0.0368527556548779   0.0368527556548773   0.0368527556548779
+       500                  0.05 2.91216489141033e-05    0.595403174462525    0.595448064489507 1.74330474543395e-07   0.0368525254239537   0.0368525254239531   0.0368525254239537
+       600                  0.06 1.04772320898493e-05    0.595404457003426    0.595449362424563 2.12204214498221e-08    0.036852498249274   0.0368524982492735    0.036852498249274
+       700                  0.07 3.74634771616408e-06    0.595404627382825     0.59544953694064 2.63852407890464e-09    0.036852494912626   0.0368524949126254    0.036852494912626
+       800                  0.08 1.33525617457997e-06    0.595404626884198    0.595449537611055 3.30772506699851e-10   0.0368524944963442   0.0368524944963437   0.0368524944963442
+       900                  0.09 4.75054785504803e-07    0.595404613763238    0.595449524836571 4.15940445257144e-11   0.0368524944440915    0.036852494444091   0.0368524944440915
+      1000                   0.1 1.68843135202462e-07     0.59540460640039    0.595449517580794 5.23632581178917e-12   0.0368524944375178   0.0368524944375173   0.0368524944375178
+Loop time of 0.019637 on 4 procs for 1000 steps with 200 atoms
+
+98.6% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+Minimization stats:
+  Stopping criterion = max iterations
+  Energy initial, next-to-last, final = 
+     0.121881906963737 0.0368524944375376 0.0368524944375178
+  Force two-norm initial, final = 0 0
+  Force max component initial, final = 0 0
+  Final line search alpha, max atom move = 0 0
+  Iterations, force evaluations = 1000 1000
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.010155   | 0.010533   | 0.011072   |   0.3 | 53.64
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.0050779  | 0.0055696  | 0.0063502  |   0.7 | 28.36
+Output  | 9.6487e-05 | 0.00010426 | 0.00011833 |   0.0 |  0.53
+Modify  | 0.00055084 | 0.0006168  | 0.00067252 |   0.0 |  3.14
+Other   |            | 0.002813   |            |       | 14.33
+
+Nlocal:             50 ave          50 max          50 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Nghost:           34.5 ave          48 max          22 min
+Histogram: 1 0 0 0 2 0 0 0 0 1
+Neighs:              0 ave           0 max           0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs:          230 ave         230 max         230 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 920
+Ave neighs/atom = 4.6
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/SPIN/setforce_spin/log.14Apr20.spin.setforce.g++.1 b/examples/SPIN/setforce_spin/log.14Apr20.spin.setforce.g++.1
deleted file mode 100644
index ef5e86b0b37..00000000000
--- a/examples/SPIN/setforce_spin/log.14Apr20.spin.setforce.g++.1
+++ /dev/null
@@ -1,143 +0,0 @@
-LAMMPS (19 Mar 2020)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94)
-  using 1 OpenMP thread(s) per MPI task
-
-units 		metal
-dimension 	3
-boundary 	f f f
-atom_style 	spin
-
-# necessary for the serial algorithm (sametag)
-atom_modify 	map array
-
-lattice 	sc 3.0
-Lattice spacing in x,y,z = 3 3 3
-region 		box block 0.0 10.0 0.0 10.0 0.0 4.0
-create_box 	2 box
-Created orthogonal box = (0 0 0) to (30 30 12)
-  1 by 1 by 1 MPI processor grid
-region		reg1 block 0.0 10.0 	0.0 5.0 	0.0 1.0
-region		reg2 block 0.0 10.0 	6.0 10.0 	0.0 1.0
-create_atoms 	1 region reg1
-Created 120 atoms
-  create_atoms CPU = 0.000992775 secs
-create_atoms 	2 region reg2
-Created 80 atoms
-  create_atoms CPU = 0.000215054 secs
-
-# setting mass, mag. moments, and interactions for bcc iron
-
-mass		1 55.845
-mass		2 55.845
-set 		region reg1 spin 2.2 0.0 0.0 1.0
-  120 settings made for spin
-set 		region reg2 spin/random 31 2.2
-  80 settings made for spin/random
-
-group 		fixed_spin region reg1
-120 atoms in group fixed_spin
-
-pair_style 	hybrid/overlay spin/exchange 3.1 spin/dmi 3.1
-pair_coeff 	* * spin/exchange exchange 3.1 -0.01593 0.06626915552 1.211
-pair_coeff	* * spin/dmi dmi 3.1 0.12e-03 0.0 0.0 1.0
-
-neighbor 	0.1 bin
-neigh_modify 	every 10 check yes delay 20
-
-fix 		1 all precession/spin zeeman 0.0 0.0 0.0 1.0 anisotropy 5e-05 0.0 0.0 1.0
-fix_modify	1 energy yes
-fix 		2 fixed_spin setforce/spin 0.0 0.0 0.0
-fix 		3 all langevin/spin 0.0 0.1 21
-fix		4 all nve/spin lattice frozen
-
-timestep	0.0001
-
-compute 	out_mag    all spin
-variable 	magx      equal c_out_mag[1]
-variable 	magy      equal c_out_mag[2]
-variable 	magz      equal c_out_mag[3]
-variable 	magnorm   equal c_out_mag[4]
-variable 	emag      equal c_out_mag[5]
-variable 	tmag      equal c_out_mag[6]
-
-thermo          100
-thermo_style    custom step time v_magx v_magz v_magnorm v_tmag pe v_emag etotal
-thermo_modify   format float %20.15g
-
-compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
-dump 		1 all custom 100 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[5] c_outsp[6] c_outsp[7]
-
-min_style	spin
-min_modify 	alpha_damp 1.0 discrete_factor 20.0
-minimize        1.0e-16 1.0e-16 1000 100
-WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:190)
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 3.2
-  ghost atom cutoff = 3.2
-  binsize = 1.6, bins = 19 19 8
-  2 neighbor lists, perpetual/occasional/extra = 2 0 0
-  (1) pair spin/exchange, perpetual
-      attributes: full, newton on
-      pair build: full/bin/atomonly
-      stencil: full/bin/3d
-      bin: standard
-  (2) pair spin/dmi, perpetual, copy from (1)
-      attributes: full, newton on
-      pair build: copy
-      stencil: none
-      bin: none
-Per MPI rank memory allocation (min/avg/max) = 7.215 | 7.215 | 7.215 Mbytes
-Step Time v_magx v_magz v_magnorm v_tmag PotEng v_emag TotEng 
-       0                    0 0.000143282585570239    0.615515043943419    0.615726279597251     24.9364200982478    0.121881906963737    0.121881906963737    0.121881906963737 
-     100                 0.01 0.000616167502203097    0.594467364025194    0.594498630048783  0.00188964439583802   0.0371335982020527   0.0371335982020522   0.0371335982020527 
-     200                 0.02 0.000498981016106215    0.595175581059792    0.595218717456538 0.000158614984300385    0.036877233648055   0.0368772336480544    0.036877233648055 
-     300                 0.03 0.000211899815837572    0.595357874794342    0.595402442288391 1.44454891242177e-05   0.0368548794182375   0.0368548794182369   0.0368548794182375 
-     400                 0.04 7.98967577397158e-05    0.595395828381057    0.595440657806237 1.50721782707597e-06   0.0368527556548781   0.0368527556548775   0.0368527556548781 
-     500                 0.05  2.9121648914103e-05    0.595403174462525    0.595448064489507 1.74330474543395e-07   0.0368525254239539   0.0368525254239533   0.0368525254239539 
-     600                 0.06 1.04772320898497e-05    0.595404457003426    0.595449362424563 2.12204214498221e-08   0.0368524982492743   0.0368524982492735   0.0368524982492743 
-     700                 0.07 3.74634771616422e-06    0.595404627382825    0.595449536940641 2.63852407890463e-09    0.036852494912626   0.0368524949126256    0.036852494912626 
-     800                 0.08 1.33525617457914e-06    0.595404626884198    0.595449537611055 3.30772506699851e-10   0.0368524944963445   0.0368524944963439   0.0368524944963445 
-     900                 0.09 4.75054785504803e-07    0.595404613763238    0.595449524836571 4.15940445257144e-11   0.0368524944440918   0.0368524944440912   0.0368524944440918 
-    1000                  0.1 1.68843135202601e-07     0.59540460640039    0.595449517580793 5.23632581178917e-12    0.036852494437518   0.0368524944375173    0.036852494437518 
-Loop time of 0.093256 on 1 procs for 1000 steps with 200 atoms
-
-100.0% CPU use with 1 MPI tasks x 1 OpenMP threads
-
-Minimization stats:
-  Stopping criterion = max iterations
-  Energy initial, next-to-last, final = 
-        0.121881906964    0.0368524944375    0.0368524944375
-  Force two-norm initial, final = 0 0
-  Force max component initial, final = 0 0
-  Final line search alpha, max atom move = 0 0
-  Iterations, force evaluations = 1000 1000
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.08325    | 0.08325    | 0.08325    |   0.0 | 89.27
-Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 6.032e-05  | 6.032e-05  | 6.032e-05  |   0.0 |  0.06
-Output  | 0.0033138  | 0.0033138  | 0.0033138  |   0.0 |  3.55
-Modify  | 0.0023961  | 0.0023961  | 0.0023961  |   0.0 |  2.57
-Other   |            | 0.004236   |            |       |  4.54
-
-Nlocal:    200 ave 200 max 200 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    0 ave 0 max 0 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    0 ave 0 max 0 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-FullNghs:  920 ave 920 max 920 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 920
-Ave neighs/atom = 4.6
-Neighbor list builds = 0
-Dangerous builds = 0
-
-Please see the log.cite file for references relevant to this simulation
-
-Total wall time: 0:00:00
diff --git a/examples/SPIN/setforce_spin/log.14Apr20.spin.setforce.g++.4 b/examples/SPIN/setforce_spin/log.14Apr20.spin.setforce.g++.4
deleted file mode 100644
index c99bad0b402..00000000000
--- a/examples/SPIN/setforce_spin/log.14Apr20.spin.setforce.g++.4
+++ /dev/null
@@ -1,143 +0,0 @@
-LAMMPS (19 Mar 2020)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94)
-  using 1 OpenMP thread(s) per MPI task
-
-units 		metal
-dimension 	3
-boundary 	f f f
-atom_style 	spin
-
-# necessary for the serial algorithm (sametag)
-atom_modify 	map array
-
-lattice 	sc 3.0
-Lattice spacing in x,y,z = 3 3 3
-region 		box block 0.0 10.0 0.0 10.0 0.0 4.0
-create_box 	2 box
-Created orthogonal box = (0 0 0) to (30 30 12)
-  2 by 2 by 1 MPI processor grid
-region		reg1 block 0.0 10.0 	0.0 5.0 	0.0 1.0
-region		reg2 block 0.0 10.0 	6.0 10.0 	0.0 1.0
-create_atoms 	1 region reg1
-Created 120 atoms
-  create_atoms CPU = 0.000747204 secs
-create_atoms 	2 region reg2
-Created 80 atoms
-  create_atoms CPU = 0.000154018 secs
-
-# setting mass, mag. moments, and interactions for bcc iron
-
-mass		1 55.845
-mass		2 55.845
-set 		region reg1 spin 2.2 0.0 0.0 1.0
-  120 settings made for spin
-set 		region reg2 spin/random 31 2.2
-  80 settings made for spin/random
-
-group 		fixed_spin region reg1
-120 atoms in group fixed_spin
-
-pair_style 	hybrid/overlay spin/exchange 3.1 spin/dmi 3.1
-pair_coeff 	* * spin/exchange exchange 3.1 -0.01593 0.06626915552 1.211
-pair_coeff	* * spin/dmi dmi 3.1 0.12e-03 0.0 0.0 1.0
-
-neighbor 	0.1 bin
-neigh_modify 	every 10 check yes delay 20
-
-fix 		1 all precession/spin zeeman 0.0 0.0 0.0 1.0 anisotropy 5e-05 0.0 0.0 1.0
-fix_modify	1 energy yes
-fix 		2 fixed_spin setforce/spin 0.0 0.0 0.0
-fix 		3 all langevin/spin 0.0 0.1 21
-fix		4 all nve/spin lattice frozen
-
-timestep	0.0001
-
-compute 	out_mag    all spin
-variable 	magx      equal c_out_mag[1]
-variable 	magy      equal c_out_mag[2]
-variable 	magz      equal c_out_mag[3]
-variable 	magnorm   equal c_out_mag[4]
-variable 	emag      equal c_out_mag[5]
-variable 	tmag      equal c_out_mag[6]
-
-thermo          100
-thermo_style    custom step time v_magx v_magz v_magnorm v_tmag pe v_emag etotal
-thermo_modify   format float %20.15g
-
-compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
-dump 		1 all custom 100 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[5] c_outsp[6] c_outsp[7]
-
-min_style	spin
-min_modify 	alpha_damp 1.0 discrete_factor 20.0
-minimize        1.0e-16 1.0e-16 1000 100
-WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:190)
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 3.2
-  ghost atom cutoff = 3.2
-  binsize = 1.6, bins = 19 19 8
-  2 neighbor lists, perpetual/occasional/extra = 2 0 0
-  (1) pair spin/exchange, perpetual
-      attributes: full, newton on
-      pair build: full/bin/atomonly
-      stencil: full/bin/3d
-      bin: standard
-  (2) pair spin/dmi, perpetual, copy from (1)
-      attributes: full, newton on
-      pair build: copy
-      stencil: none
-      bin: none
-Per MPI rank memory allocation (min/avg/max) = 7.2 | 7.2 | 7.2 Mbytes
-Step Time v_magx v_magz v_magnorm v_tmag PotEng v_emag TotEng 
-       0                    0 0.000143282585570239    0.615515043943419    0.615726279597251     24.9364200982478    0.121881906963737    0.121881906963737    0.121881906963737 
-     100                 0.01 0.000616167502203098    0.594467364025194    0.594498630048784  0.00188964439583802   0.0371335982020525    0.037133598202052   0.0371335982020525 
-     200                 0.02 0.000498981016106215    0.595175581059791    0.595218717456538 0.000158614984300385   0.0368772336480548   0.0368772336480543   0.0368772336480548 
-     300                 0.03 0.000211899815837572    0.595357874794342    0.595402442288391 1.44454891242177e-05   0.0368548794182373   0.0368548794182367   0.0368548794182373 
-     400                 0.04  7.9896757739716e-05    0.595395828381057    0.595440657806237 1.50721782707597e-06   0.0368527556548779   0.0368527556548773   0.0368527556548779 
-     500                 0.05 2.91216489141033e-05    0.595403174462525    0.595448064489507 1.74330474543395e-07   0.0368525254239537   0.0368525254239531   0.0368525254239537 
-     600                 0.06 1.04772320898493e-05    0.595404457003426    0.595449362424563 2.12204214498221e-08    0.036852498249274   0.0368524982492735    0.036852498249274 
-     700                 0.07 3.74634771616408e-06    0.595404627382825     0.59544953694064 2.63852407890464e-09   0.0368524949126259   0.0368524949126254   0.0368524949126259 
-     800                 0.08 1.33525617457997e-06    0.595404626884198    0.595449537611055 3.30772506699851e-10   0.0368524944963442   0.0368524944963437   0.0368524944963442 
-     900                 0.09 4.75054785504803e-07    0.595404613763238    0.595449524836571 4.15940445257144e-11   0.0368524944440915    0.036852494444091   0.0368524944440915 
-    1000                  0.1 1.68843135202462e-07     0.59540460640039    0.595449517580793 5.23632581178917e-12   0.0368524944375178   0.0368524944375172   0.0368524944375178 
-Loop time of 0.041718 on 4 procs for 1000 steps with 200 atoms
-
-97.4% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-Minimization stats:
-  Stopping criterion = max iterations
-  Energy initial, next-to-last, final = 
-        0.121881906964    0.0368524944375    0.0368524944375
-  Force two-norm initial, final = 0 0
-  Force max component initial, final = 0 0
-  Final line search alpha, max atom move = 0 0
-  Iterations, force evaluations = 1000 1000
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.020462   | 0.021665   | 0.024967   |   1.3 | 51.93
-Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0.0074174  | 0.010855   | 0.012527   |   2.0 | 26.02
-Output  | 0.0012774  | 0.0012916  | 0.0013213  |   0.0 |  3.10
-Modify  | 0.00056291 | 0.00068498 | 0.00096655 |   0.0 |  1.64
-Other   |            | 0.007222   |            |       | 17.31
-
-Nlocal:    50 ave 50 max 50 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    34.5 ave 48 max 22 min
-Histogram: 1 0 0 0 2 0 0 0 0 1
-Neighs:    0 ave 0 max 0 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:  230 ave 230 max 230 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 920
-Ave neighs/atom = 4.6
-Neighbor list builds = 0
-Dangerous builds = 0
-
-Please see the log.cite file for references relevant to this simulation
-
-Total wall time: 0:00:00
diff --git a/examples/VISCOSITY/in.cos.1000SPCE b/examples/VISCOSITY/in.cos.1000SPCE
index 415341f0ebb..5cc94580825 100644
--- a/examples/VISCOSITY/in.cos.1000SPCE
+++ b/examples/VISCOSITY/in.cos.1000SPCE
@@ -20,6 +20,9 @@ read_data      data.cos.1000SPCE
 variable T equal 300
 variable P equal 1.0
 
+# can be overridden for abbreviated test runs
+variable nprod index 2000
+
 velocity       all create ${T} 12345 mom yes rot yes dist gaussian
 
 timestep       1.0
@@ -50,4 +53,4 @@ thermo         100
 dump           1 all custom 10000 dump.lammpstrj id mol type element q xu yu zu
 dump_modify    1 sort id element O H
 
-run            2000
+run            ${nprod}
diff --git a/examples/VISCOSITY/in.einstein.2d b/examples/VISCOSITY/in.einstein.2d
index d728ee620b8..422bc821ffc 100644
--- a/examples/VISCOSITY/in.einstein.2d
+++ b/examples/VISCOSITY/in.einstein.2d
@@ -2,16 +2,21 @@
 # Einstein form of Green-Kubo
 
 # settings
+# (index-style variables can be overridden from the command line or a wrapper
+# input for abbreviated runs, e.g. by the tests in the unittest tree)
 
-variable	x equal 20
-variable	y equal 20
+variable	x index 20
+variable	y index 20
 
 variable	rho equal 0.6
 variable        t equal 1.0
 variable	rc equal 2.5
 
-variable    p equal 400     # correlation length
-variable    s equal 5       # sample interval
+variable	nequil index 10000
+variable	nprod index 500000
+
+variable    p index 400     # correlation length
+variable    s index 5       # sample interval
 variable    d equal $p*$s   # dump interval 
 
 # problem setup
@@ -39,7 +44,7 @@ fix	        2 all langevin $t $t 0.1 498094
 fix	        3 all enforce2d
 
 thermo          $d
-run	        10000
+run	        ${nequil}
 
 velocity	all scale $t
 
@@ -77,7 +82,7 @@ variable         vxx equal f_avdeltasq[2]*${scale}
 
 thermo_style     custom step temp pe press pxy v_vxy v_vxx
 
-run              500000
+run              ${nprod}
 
 variable         etaxy equal v_vxy
 variable         etaxx equal v_vxx
diff --git a/examples/VISCOSITY/in.gk.2d b/examples/VISCOSITY/in.gk.2d
index 09fdef0a426..075b3d53007 100644
--- a/examples/VISCOSITY/in.gk.2d
+++ b/examples/VISCOSITY/in.gk.2d
@@ -2,16 +2,21 @@
 # Green-Kubo method via fix ave/correlate
 
 # settings
+# (index-style variables can be overridden from the command line or a wrapper
+# input for abbreviated runs, e.g. by the tests in the unittest tree)
 
-variable	x equal 20
-variable	y equal 20
+variable	x index 20
+variable	y index 20
 
 variable	rho equal 0.6
 variable        t equal 1.0
 variable	rc equal 2.5
 
-variable    p equal 400     # correlation length
-variable    s equal 5       # sample interval
+variable	nequil index 10000
+variable	nprod index 500000
+
+variable    p index 400     # correlation length
+variable    s index 5       # sample interval
 variable    d equal $p*$s   # dump interval 
 
 # problem setup
@@ -39,7 +44,7 @@ fix	        2 all langevin $t $t 0.1 498094
 fix	        3 all enforce2d
 
 thermo          $d
-run	        10000
+run	        ${nequil}
 
 velocity	all scale $t
 
@@ -68,7 +73,7 @@ variable         vxx equal trap(f_SS[4])*${scale}/${diagfac}
 
 thermo_style     custom step temp press pxy v_vxy v_vxx
 
-run              500000
+run              ${nprod}
 
 variable         etaxy equal v_vxy
 variable         etaxx equal v_vxx
diff --git a/examples/VISCOSITY/in.mp.2d b/examples/VISCOSITY/in.mp.2d
index 5ef4857e533..067ade8b562 100644
--- a/examples/VISCOSITY/in.mp.2d
+++ b/examples/VISCOSITY/in.mp.2d
@@ -2,14 +2,20 @@
 # Muller-Plathe via fix viscosity
 
 # settings
+# (index-style variables can be overridden from the command line or a wrapper
+# input for abbreviated runs, e.g. by the tests in the unittest tree)
 
-variable	x equal 20
-variable	y equal 20
+variable	x index 20
+variable	y index 20
 
 variable	rho equal 0.6
 variable        t equal 1.0
 variable	rc equal 2.5
 
+variable	nequil index 5000
+variable	nsteady index 20000
+variable	nprod index 50000
+
 # problem setup
 
 units		lj
@@ -35,7 +41,7 @@ fix	        3 all enforce2d
 # equilibration run
 
 thermo          1000
-run	        5000
+run	        ${nequil}
 
 unfix		2
 
@@ -54,7 +60,7 @@ variable	dVx equal f_5[11][3]-f_5[1][3]
 
 thermo          1000
 thermo_style	custom step temp epair etotal press f_4 v_dVx
-run		20000
+run		${nsteady}
 
 # data gathering run
 # reset fix viscosity to zero flux accumulation
@@ -62,8 +68,8 @@ run		20000
 unfix		4
 fix		4 all viscosity 100 x y 20
 
-variable	visc equal -(f_4/(2*(step*0.005-125)*lx+1.0e-10))/(v_dVx/(ly/2))
-fix		vave all ave/time 1000 1 1000 v_visc ave running start 26000
+variable	visc equal -(f_4/(2*(step*0.005-$((v_nequil+v_nsteady)*0.005))*lx+1.0e-10))/(v_dVx/(ly/2))
+fix		vave all ave/time 1000 1 1000 v_visc ave running start $(v_nequil+v_nsteady+1000)
 
 thermo_style	custom step temp f_4 v_dVx v_visc f_vave
 
@@ -74,4 +80,4 @@ thermo_style	custom step temp f_4 v_dVx v_visc f_vave
 #dump		2 all image 100 image.*.jpg vx type zoom 1.6 adiam 1.2
 #dump_modify	2 pad 5 amap -0.7 0.7 ca 0.0 2 min blue max red
 
-run	        50000
+run	        ${nprod}
diff --git a/examples/VISCOSITY/in.nemd.2d b/examples/VISCOSITY/in.nemd.2d
index cca3ab907ce..3a48245d6d6 100644
--- a/examples/VISCOSITY/in.nemd.2d
+++ b/examples/VISCOSITY/in.nemd.2d
@@ -2,9 +2,11 @@
 # NEMD via fix deform and fix nvt/sllod
 
 # settings
+# (index-style variables can be overridden from the command line or a wrapper
+# input for abbreviated runs, e.g. by the tests in the unittest tree)
 
-variable	x equal 20
-variable	y equal 20
+variable	x index 20
+variable	y index 20
 
 variable	rho equal 0.6
 variable        t equal 1.0
@@ -12,6 +14,12 @@ variable	rc equal 2.5
 
 variable	srate equal 2.7 # velocity of top edge
 
+variable	nequil index 5000
+variable	nsteady index 50000
+variable	nprod index 50000
+variable	crepeat index 250
+variable	cfreq index 5000
+
 # problem setup
 
 units		lj
@@ -39,7 +47,7 @@ fix	        3 all enforce2d
 # equilibration run
 
 thermo          1000
-run	        5000
+run	        ${nequil}
 
 unfix  	        1
 unfix		2
@@ -56,7 +64,7 @@ fix		1 all nvt/sllod temp $t $t 0.1
 fix		2 all deform 0 xy erate ${xyrate} remap v
 
 compute         layers all chunk/atom bin/1d y center 0.05 units reduced
-fix		4 all ave/chunk 20 250 5000 layers vx file profile.nemd.2d
+fix		4 all ave/chunk 20 ${crepeat} ${cfreq} layers vx file profile.nemd.2d
 
 compute		usual all temp
 compute		tilt all temp/deform
@@ -64,12 +72,12 @@ compute		tilt all temp/deform
 thermo          1000
 thermo_style	custom step temp c_usual epair etotal press pxy
 thermo_modify	temp tilt
-run		50000
+run		${nsteady}
 
 # data gathering run
 
 variable	visc equal -pxy/(v_srate/ly)
-fix		vave all ave/time 10 100 1000 v_visc ave running start 56000
+fix		vave all ave/time 10 100 1000 v_visc ave running start $(v_nequil+v_nsteady+1000)
 
 thermo_style	custom step temp press pxy v_visc f_vave
 thermo_modify	temp tilt
@@ -83,4 +91,4 @@ thermo_modify	temp tilt
 #dump		2 all image 50 image.*.jpg vx type zoom 1.2 adiam 1.2
 #dump_modify	2 pad 5 amap 0.0 ${srate} ca 0.0 2 min blue max red
 
-run		50000
+run		${nprod}
diff --git a/examples/VISCOSITY/in.wall.2d b/examples/VISCOSITY/in.wall.2d
index 91b444a7daa..6809755ac60 100644
--- a/examples/VISCOSITY/in.wall.2d
+++ b/examples/VISCOSITY/in.wall.2d
@@ -2,11 +2,13 @@
 # use shearing wall, thermostat via fix langevin
 
 # settings
+# (index-style variables can be overridden from the command line or a wrapper
+# input for abbreviated runs, e.g. by the tests in the unittest tree)
 
-variable	x equal 20
-variable	y equal 20
+variable	x index 20
+variable	y index 20
 variable	ylo equal -2.5
-variable	yhi equal 23
+variable	yhi equal $y+3
 
 variable	rho equal 0.6
 variable        t equal 1.0
@@ -14,6 +16,11 @@ variable	rc equal 2.5
 
 variable	srate equal 2.7
 
+variable	nequil index 20000
+variable	nprod index 50000
+variable	wrepeat index 500
+variable	wfreq index 10000
+
 # problem setup
 
 units		lj
@@ -53,7 +60,7 @@ fix_modify      2 temp thermal
 fix		3 wall setforce 0.0 0.0 0.0
 
 compute         layers all chunk/atom bin/1d y center 0.05 units reduced
-fix		4 all ave/chunk 20 500 10000 layers vx file profile.wall.2d
+fix		4 all ave/chunk 20 ${wrepeat} ${wfreq} layers vx file profile.wall.2d
 
 fix	        5 all enforce2d
 
@@ -65,7 +72,7 @@ compute		tilt flow temp/ramp vx 0 ${srate} y 0 ${ybox} units box
 thermo          1000
 thermo_style	custom step temp c_tilt epair etotal press pxy
 
-run	        20000
+run	        ${nequil}
 
 # data gathering run
 
@@ -82,4 +89,4 @@ thermo_modify	temp tilt
 #dump		2 all image 50 image.*.jpg vx type zoom 1.6 adiam 1.2
 #dump_modify	2 pad 5 amap 0.0 ${srate} ca 0.0 2 min blue max red
 
-run		50000
+run		${nprod}
diff --git a/examples/mc/log.14Jun23.widom.spce.g++.1 b/examples/mc/log.01Sep2026.widom.spce.g++.1
similarity index 62%
rename from examples/mc/log.14Jun23.widom.spce.g++.1
rename to examples/mc/log.01Sep2026.widom.spce.g++.1
index 712566985d0..932ca2054a9 100644
--- a/examples/mc/log.14Jun23.widom.spce.g++.1
+++ b/examples/mc/log.01Sep2026.widom.spce.g++.1
@@ -1,4 +1,4 @@
-LAMMPS (28 Mar 2023 - Development)
+LAMMPS (4 Jul 2026 - Development - patch_4Jul2026-1228-g4f50a6045e-modified)
   using 1 OpenMP thread(s) per MPI task
 units           real
 dimension       3
@@ -19,6 +19,8 @@ Reading data file ...
   2 = max bonds/atom
   scanning angles ...
   1 = max angles/atom
+  orthogonal box = (-0.031613 -0.023523 -0.085255) to (43.234352 44.939753 42.306533)
+  1 by 1 by 1 MPI processor grid
   reading bonds ...
   5760 bonds
   reading angles ...
@@ -30,13 +32,15 @@ Finding 1-2 1-3 1-4 neighbors ...
      1 = max # of 1-3 neighbors
      1 = max # of 1-4 neighbors
      2 = max # of special neighbors
-  special bonds CPU = 0.002 seconds
-  read_data CPU = 0.048 seconds
+  special bonds CPU = 0.001 seconds
+  read_data CPU = 0.024 seconds
 
 molecule        h2omol H2O.txt
 Read molecule template h2omol:
+# Water molecule. SPC/E model.
   1 molecules
   0 fragments
+  0 bodies
   3 atoms with max type 2
   2 bonds with max type 1
   1 angles with max type 1
@@ -69,19 +73,19 @@ thermo_style    custom step etotal pe temp press vol density f_mywidom[1] f_mywi
 
 run             100
 PPPM initialization ...
-  using 12-bit tables for long-range coulomb (src/kspace.cpp:342)
+  using 12-bit tables for long-range coulomb
   G vector (1/distance) = 0.2690183
   grid = 24 24 24
   stencil order = 5
   estimated absolute RMS force accuracy = 0.024843102
   estimated relative force accuracy = 7.4814263e-05
-  using double precision KISS FFT
+  using double precision FFTW3
   3d grid and FFT values/proc = 29791 13824
 Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
-WARNING: Fix widom using full_energy option (src/MC/fix_widom.cpp:320)
+WARNING: Fix widom using full_energy option (src/MC/fix_widom.cpp:345)
 0 atoms in group FixWidom:widom_exclusion_group:mywidom
 0 atoms in group FixWidom:rotation_gas_atoms:mywidom
-WARNING: Neighbor exclusions used with KSpace solver may give inconsistent Coulombic energies (src/neighbor.cpp:654)
+WARNING: Neighbor exclusions used with KSpace solver may give inconsistent Coulombic energies (src/neighbor.cpp:668)
 Neighbor list info ...
   update: every = 2 steps, delay = 10 steps, check = yes
   max neighbors/atom: 2000, page size: 100000
@@ -96,33 +100,33 @@ Neighbor list info ...
       bin: standard
 Per MPI rank memory allocation (min/avg/max) = 29.66 | 29.66 | 29.66 Mbytes
    Step         TotEng         PotEng          Temp          Press          Volume        Density      f_mywidom[1]   f_mywidom[2]   f_mywidom[3] 
-         0  -29703.973     -29703.973      0             -4764.5901      82468.116      1.0447118      0              0              82468.116    
-        10  -29718         -32598.944      111.87604     -498.88935      82468.116      1.0447118      200.15526      1.6274344e-147  82468.116    
-        20  -29698.227     -32625.357      113.6696      -3120.7115      82468.116      1.0447118     -1.0295764      5.6893637      82468.116    
-        30  -29668.463     -33188.922      136.71037     -8129.0179      82468.116      1.0447118      5.5971294      7.856256e-05   82468.116    
-        40  -29654.066     -34017.797      169.45726     -5730.6427      82468.116      1.0447118      128.14313      1.0550462e-94  82468.116    
-        50  -29627.714     -33214.549      139.28799     -3954.0179      82468.116      1.0447118      122.28545      2.0851209e-90  82468.116    
-        60  -29602.616     -32995.039      131.73836     -8099.2136      82468.116      1.0447118     -1.4752191      12.07497       82468.116    
-        70  -29591.096     -33872.451      166.25834     -7065.2821      82468.116      1.0447118      17.210054      2.3911575e-13  82468.116    
-        80  -29553.631     -32971.209      132.7152      -3535.4257      82468.116      1.0447118      11.148921      6.6631697e-09  82468.116    
-        90  -29530.109     -33346.146      148.18857     -5312.6414      82468.116      1.0447118      51.783293      1.055658e-38   82468.116    
-       100  -29505.327     -34074.801      177.4469      -5991.0034      82468.116      1.0447118      32.415523      1.6878187e-24  82468.116    
-Loop time of 55.4401 on 1 procs for 100 steps with 8640 atoms
-
-Performance: 0.078 ns/day, 308.000 hours/ns, 1.804 timesteps/s, 15.584 katom-step/s
-99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
+         0  -29703.972     -29703.972      0             -4764.59        82468.116      1.0447118      0              0              82468.116    
+        10  -29718         -32598.944      111.87604     -498.88928      82468.116      1.0447118      200.15527      1.6274064e-147  82468.116    
+        20  -29698.226     -32625.357      113.6696      -3120.7113      82468.116      1.0447118     -1.0295816      5.6894137      82468.116    
+        30  -29668.463     -33188.922      136.71037     -8129.018       82468.116      1.0447118      5.5971242      7.8563246e-05  82468.116    
+        40  -29654.065     -34017.796      169.45726     -5730.6425      82468.116      1.0447118      128.14312      1.0550558e-94  82468.116    
+        50  -29627.714     -33214.549      139.28799     -3954.0175      82468.116      1.0447118      122.28545      2.0851424e-90  82468.116    
+        60  -29602.615     -32995.038      131.73836     -8099.2134      82468.116      1.0447118     -1.4752158      12.074903      82468.116    
+        70  -29591.096     -33872.451      166.25834     -7065.2819      82468.116      1.0447118      17.210056      2.3911497e-13  82468.116    
+        80  -29553.63      -32971.208      132.7152      -3535.4252      82468.116      1.0447118      11.148924      6.6631303e-09  82468.116    
+        90  -29530.109     -33346.145      148.18857     -5312.6412      82468.116      1.0447118      51.783295      1.0556548e-38  82468.116    
+       100  -29505.327     -34074.8        177.4469      -5991.0035      82468.116      1.0447118      32.415514      1.6878455e-24  82468.116    
+Loop time of 26.0953 on 1 procs for 100 steps with 8640 atoms
+
+Performance: 0.166 ns/day, 144.974 hours/ns, 3.832 timesteps/s, 33.109 katom-step/s
+99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 5.4117     | 5.4117     | 5.4117     |   0.0 |  9.76
-Bond    | 0.029451   | 0.029451   | 0.029451   |   0.0 |  0.05
-Kspace  | 0.73758    | 0.73758    | 0.73758    |   0.0 |  1.33
-Neigh   | 1.4296     | 1.4296     | 1.4296     |   0.0 |  2.58
-Comm    | 0.018593   | 0.018593   | 0.018593   |   0.0 |  0.03
-Output  | 0.00069303 | 0.00069303 | 0.00069303 |   0.0 |  0.00
-Modify  | 47.81      | 47.81      | 47.81      |   0.0 | 86.24
-Other   |            | 0.002525   |            |       |  0.00
+Pair    | 2.6248     | 2.6248     | 2.6248     |   0.0 | 10.06
+Bond    | 0.012283   | 0.012283   | 0.012283   |   0.0 |  0.05
+Kspace  | 0.19668    | 0.19668    | 0.19668    |   0.0 |  0.75
+Neigh   | 0.70072    | 0.70072    | 0.70072    |   0.0 |  2.69
+Comm    | 0.0075035  | 0.0075035  | 0.0075035  |   0.0 |  0.03
+Output  | 0.00068291 | 0.00068291 | 0.00068291 |   0.0 |  0.00
+Modify  | 22.551     | 22.551     | 22.551     |   0.0 | 86.42
+Other   |            | 0.001166   |            |       |  0.00
 
 Nlocal:           8640 ave        8640 max        8640 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -136,4 +140,4 @@ Ave neighs/atom = 378.88426
 Ave special neighs/atom = 2
 Neighbor list builds = 220
 Dangerous builds = 0
-Total wall time: 0:00:55
+Total wall time: 0:00:26
diff --git a/examples/rerun/in.first b/examples/rerun/in.first
index 2aa4c1974ca..92bb4b68143 100644
--- a/examples/rerun/in.first
+++ b/examples/rerun/in.first
@@ -1,12 +1,13 @@
 # 3d Lennard-Jones melt
 
+variable	len index 20
 variable	x index 1
 variable	y index 1
 variable	z index 1
 
-variable	xx equal 20*$x
-variable	yy equal 20*$y
-variable	zz equal 20*$z
+variable	xx equal ${len}*$x
+variable	yy equal ${len}*$y
+variable	zz equal ${len}*$z
 
 units		lj
 atom_style	atomic
diff --git a/examples/rerun/in.rdf.first b/examples/rerun/in.rdf.first
index a72eae975a6..4a1fa72ca40 100644
--- a/examples/rerun/in.rdf.first
+++ b/examples/rerun/in.rdf.first
@@ -1,12 +1,13 @@
 # 3d Lennard-Jones melt
 
+variable	len index 20
 variable	x index 1
 variable	y index 1
 variable	z index 1
 
-variable	xx equal 20*$x
-variable	yy equal 20*$y
-variable	zz equal 20*$z
+variable	xx equal ${len}*$x
+variable	yy equal ${len}*$y
+variable	zz equal ${len}*$z
 
 units		lj
 atom_style	atomic
diff --git a/examples/rerun/in.rdf.rerun b/examples/rerun/in.rdf.rerun
index 5562cac74d6..6ede333c941 100644
--- a/examples/rerun/in.rdf.rerun
+++ b/examples/rerun/in.rdf.rerun
@@ -1,12 +1,13 @@
 # 3d Lennard-Jones melt
 
+variable	len index 20
 variable	x index 1
 variable	y index 1
 variable	z index 1
 
-variable	xx equal 20*$x
-variable	yy equal 20*$y
-variable	zz equal 20*$z
+variable	xx equal ${len}*$x
+variable	yy equal ${len}*$y
+variable	zz equal ${len}*$z
 
 units		lj
 atom_style	atomic
diff --git a/examples/rerun/in.read_dump b/examples/rerun/in.read_dump
index 3c1310b3058..86fd661a9ff 100644
--- a/examples/rerun/in.read_dump
+++ b/examples/rerun/in.read_dump
@@ -1,12 +1,13 @@
 # 3d Lennard-Jones melt
 
+variable	len index 20
 variable	x index 1
 variable	y index 1
 variable	z index 1
 
-variable	xx equal 20*$x
-variable	yy equal 20*$y
-variable	zz equal 20*$z
+variable	xx equal ${len}*$x
+variable	yy equal ${len}*$y
+variable	zz equal ${len}*$z
 
 units		lj
 atom_style	atomic
diff --git a/examples/rerun/in.rerun b/examples/rerun/in.rerun
index a695006f263..17b811bb5ee 100644
--- a/examples/rerun/in.rerun
+++ b/examples/rerun/in.rerun
@@ -1,12 +1,13 @@
 # 3d Lennard-Jones melt
 
+variable	len index 20
 variable	x index 1
 variable	y index 1
 variable	z index 1
 
-variable	xx equal 20*$x
-variable	yy equal 20*$y
-variable	zz equal 20*$z
+variable	xx equal ${len}*$x
+variable	yy equal ${len}*$y
+variable	zz equal ${len}*$z
 
 units		lj
 atom_style	atomic
diff --git a/lib/kokkos/CHANGELOG.md b/lib/kokkos/CHANGELOG.md
index 049732daf9d..20abe5550d0 100644
--- a/lib/kokkos/CHANGELOG.md
+++ b/lib/kokkos/CHANGELOG.md
@@ -1,4 +1,133 @@
 # CHANGELOG
+## 5.2.1
+
+[Full Changelog](https://github.com/kokkos/kokkos/compare/5.2.0...5.2.1)
+
+### Bug Fixes
+* Fix inverted `NDEBUG `logic in mdspan precondition checking [\#9405](https://github.com/kokkos/kokkos/pull/9405)
+* HIP: Synchronize before freeing device memory when using async allocations [\#9433](https://github.com/kokkos/kokkos/pull/9433)
+
+## 5.2.0
+
+[Full Changelog](https://github.com/kokkos/kokkos/compare/5.1.1...5.2.0)
+
+### Features:
+* Rank<1> MDRangePolicy support [\#9028 ](https://github.com/kokkos/kokkos/pull/9028)
+* Introduce a new self-similar interface for writing generic functions with a nested `parallel_for` that can be called from host or device [\#8367](https://github.com/kokkos/kokkos/pull/8367)
+* create_mirror_view_and_copy one argument convenience overload [\#9185](https://github.com/kokkos/kokkos/pull/9185)
+* Add random number generator SFC64 [\#9017](https://github.com/kokkos/kokkos/pull/9017)
+* Support explicit specification of `index_type` in `View` [\#8852](https://github.com/kokkos/kokkos/pull/8852) [\#9303](https://github.com/kokkos/kokkos/pull/9303) [\#9276](https://github.com/kokkos/kokkos/pull/9276)
+
+### Backend and Architecture Enhancements:
+
+#### CUDA:
+* Support more than 48kB of scratch memory request for level 0 (shared memory) [\#9012](https://github.com/kokkos/kokkos/pull/9012)
+* Enable C++23 support with NVCC (available since CUDA 13.3.0) [\#9264](https://github.com/kokkos/kokkos/pull/9264)
+
+#### HIP:
+* Add AMD GFX1151 (Strix Halo / Radeon 8060S) architecture support [\#9179](https://github.com/kokkos/kokkos/pull/9179)
+* Add AMD Radeon 860M / RDNA3.5 / gfx1152 architecture support [\#9242](https://github.com/kokkos/kokkos/pull/9242)
+* Add AMD GFX1101 (Radeon RX 7800 XT, RX 7700 XT, RX 7700) architecture support [\#9230](https://github.com/kokkos/kokkos/pull/9230)
+* Improve performance of `deep_copy(v, 0)` on MI300A [\#9125](https://github.com/kokkos/kokkos/pull/9125)
+
+#### OpenACC:
+* Fix OpenACC `parallel_scan` chunk boundary race [\#9078](https://github.com/kokkos/kokkos/pull/9078)
+
+#### NextSilicon:
+* Add `NextSilicon` execution space and `NextSiliconSharedSpace` memory space [\#8998](https://github.com/kokkos/kokkos/pull/8998) [\#9100](https://github.com/kokkos/kokkos/pull/9100)
+
+#### HPX:
+* Fix team `parallel_reduce` [\#9138](https://github.com/kokkos/kokkos/pull/9138)
+
+### General Enhancements
+* Improve performance of load/store atomic by leveraging compiler built-ins instead of generating them via CAS [\#9040](https://github.com/kokkos/kokkos/pull/9040) [\#9219](https://github.com/kokkos/kokkos/pull/9219)
+* Add `index_type` (signed) to execution space instance classes and harmonize with `size_type` (unsigned) across different backends [\#7441](https://github.com/kokkos/kokkos/pull/7441)
+* Add `noexcept` annotations to move constructors and assignment operators of execution spaces [\#8990](https://github.com/kokkos/kokkos/pull/8990)
+* Make View move constructor `noexcept` [\#8792](https://github.com/kokkos/kokkos/pull/8792)
+* Add `std::uint32_t` support in Kokkos SIMD Neon backend [\#8942](https://github.com/kokkos/kokkos/pull/8942)
+* Import math constants from the standard library [\#9016](https://github.com/kokkos/kokkos/pull/9016)
+* Increase max level 1 team scratch size from 20MB to 80MB per team [\#9084](https://github.com/kokkos/kokkos/pull/9084)
+* core(graph): rename interoperability graph access with `<backend>_` prefix [\#9159](https://github.com/kokkos/kokkos/pull/9159)
+* core(graph): add enum to identify node kind [\#9170](https://github.com/kokkos/kokkos/pull/9170)
+* Add `create_mirror_view_and_copy(a_view)` overload [\#9185](https://github.com/kokkos/kokkos/pull/9185)
+* Sepperated out (limited) iterator support from algorithms and moved to core [\#6684](https://github.com/kokkos/kokkos/pull/6684)
+* Check extent preconditions on Views in std::algorithms [\#6811](https://github.com/kokkos/kokkos/pull/6811)
+* Make the flag argument in simd constructors and load/store functions optional aligning with C++26 [\#9211](https://github.com/kokkos/kokkos/pull/9211) [\#9275](https://github.com/kokkos/kokkos/pull/9275)
+* Use C++11 style attributes in definition of `KOKKOS_FORCEINLINE_FUNCTION` and add MSVC support [\#9229](https://github.com/kokkos/kokkos/pull/9229)
+* Introduce `BadAlloc` exception thrown by out of memory allocation requests [\#9260](https://github.com/kokkos/kokkos/pull/9260)
+* `MDRangePolicy`: skip grid-stride loop when not needed (CUDA/HIP/SYCL) [\#9142](https://github.com/kokkos/kokkos/pull/9142) [\#9250](https://github.com/kokkos/kokkos/pull/9250)
+* Introduce `KOKKOS_FORCEINLINE_[CLASS_]LAMBDA` macros [\#9239](https://github.com/kokkos/kokkos/pull/9239)
+* Ensure the C++20 module `kokkos.core` can be used with latest MSVC and gcc-16. [\#9148](https://github.com/kokkos/kokkos/pull/9148), [\#9149](https://github.com/kokkos/kokkos/pull/9149).
+* Allow access to backend-native node in `Kokkos::Graph` [\#9147](https://github.com/kokkos/kokkos/pull/9147)
+* Promote numeric traits from `Experimental::` namespace into `Kokkos::` [\#9082](https://github.com/kokkos/kokkos/pull/9082)
+* simd-sve: replace memory load by zip-lane-set in gen-based simd constructors for improved performance [\#9192](https://github.com/kokkos/kokkos/pull/9192)
+
+### Build System Changes
+* Build system prints output of compilation check [\#8986](https://github.com/kokkos/kokkos/pull/8986)
+* nvcc_wrapper: Handle response files. [\#9175](https://github.com/kokkos/kokkos/pull/9175)
+* Remove `Kokkos_CXX_STANDARD` user option (was an error to use). [\#8983](https://github.com/kokkos/kokkos/pull/8983)
+
+### Incompatibilities (i.e. breaking changes)
+* Abort with identical view arguments to `deep_copy()` instead of silently doing nothing [\#9033](https://github.com/kokkos/kokkos/pull/9033)
+* `is_assignable` now returns false when querying if one can assign to a const `View` (not `View` of const elements`) [\#9073](https://github.com/kokkos/kokkos/pull/9073)
+
+### Deprecations
+* Deprecate `[static_]extent(r)` calls with `r >= rank()` to align with `mdspan` preconditions [\#9076](https://github.com/kokkos/kokkos/pull/9076) [\#9075](https://github.com/kokkos/kokkos/pull/9075) [\#9072](https://github.com/kokkos/kokkos/pull/9072) [\#9074](https://github.com/kokkos/kokkos/pull/9074)
+* Remove code guarded by `KOKKOS_ENABLE_DEPRECATED_CODE_4` since Kokkos 4.2 and before [\#8957](https://github.com/kokkos/kokkos/pull/8957)
+* Remove code guarded by `KOKKOS_ENABLE_DEPRECATED_CODE_4` since Kokkos 4.4 and before [\#8966](https://github.com/kokkos/kokkos/pull/8966)
+* Remove code guarded by `KOKKOS_ENABLE_DEPRECATED_CODE_4` since Kokkos 4.6 and before [\#8980](https://github.com/kokkos/kokkos/pull/8980) [\#9009](https://github.com/kokkos/kokkos/pull/9009)
+* (Partial) Remove code guarded by `KOKKOS_ENABLE_DEPRECATED_CODE_4` in Kokkos 4.7 [\#9002](https://github.com/kokkos/kokkos/pull/9002)
+* (Partial) Remove code guarded by `KOKKOS_ENABLE_DEPRECATED_CODE_4` in Kokkos 5.0 [\#9013](https://github.com/kokkos/kokkos/pull/9013)
+* Remove deprecated code path disabling enforcement of RangePolicy preconditions [\#9007](https://github.com/kokkos/kokkos/pull/9007)
+* Remove miscellaneous deprecated code [\#9005](https://github.com/kokkos/kokkos/pull/9005)
+* Remove untracked deprecated code 4 [\#9029](https://github.com/kokkos/kokkos/pull/9029)
+* Remove all SIMD deprecated code [\#9008](https://github.com/kokkos/kokkos/pull/9008)
+* Remove (deprecated) `CUDA_UVM` macro and option [\#8968](https://github.com/kokkos/kokkos/pull/8968)
+* Remove deprecated `CUDA_LAMBDA` and `CUDA_LDG_INTRINSIC` macros and options [\#8960](https://github.com/kokkos/kokkos/pull/8960)
+* Remove (deprecated) `DEBUG_DUALVIEW_MODIFY_CHECK` macro and option [\#9010](https://github.com/kokkos/kokkos/pull/9010)
+* Remove `SpaceAccessibility::deepcopy` [\#9018](https://github.com/kokkos/kokkos/pull/9018)
+* Deprecate Experimental `HIP` and `SYCL` symbols [\#9232](https://github.com/kokkos/kokkos/pull/9232)
+
+### Bug Fixes
+
+* Only use `__atomic_max_fetch` with floating point types with LLVM >22.1 [\#8991](https://github.com/kokkos/kokkos/pull/8991)
+* Fix simd arithmetic operators calling host-only functions on device [\#9004](https://github.com/kokkos/kokkos/pull/9004)
+* Fix compile failures on AppleClang 14 and Clang 14 and 15 when using simd [\#9065](https://github.com/kokkos/kokkos/pull/9065)
+* Improve error message when specifying index type twice as template argument to the execution policy [\#9085](https://github.com/kokkos/kokkos/pull/9085)
+* Make masked version of simd reduce with default arguments unambiguous [\#9079](https://github.com/kokkos/kokkos/pull/9079)
+* Add bounds check to prevent OOB access in tuner dimension indexing [\#9090](https://github.com/kokkos/kokkos/pull/9090)
+* Fix warning with lock free fetch op on pointers [\#9086](https://github.com/kokkos/kokkos/pull/9086) [\#9132](https://github.com/kokkos/kokkos/pull/9132)
+* Fix RangePolicy HIP performance regression with static batch size 1 [\#9124](https://github.com/kokkos/kokkos/pull/9124)
+* Fix bug in compiler detection for RISC-V with clang [\#9155](https://github.com/kokkos/kokkos/pull/9155)
+* Fix segfaults when doing unaligned simd stores on AVX512 [\#9184](https://github.com/kokkos/kokkos/pull/9184)
+* Fix signed integer overflow UB in random generators’ range functions [\#9216](https://github.com/kokkos/kokkos/pull/9216)
+* Fixing memory error in `make_candidate_set` tuning function [\#7875](https://github.com/kokkos/kokkos/pull/7875)
+* Fixed nullptr dereference possibility with GCC 12.5.0 [\#9262](https://github.com/kokkos/kokkos/pull/9262)
+* Fix accumulator type in `parallel_scan` when using more exotic types (e.g., automatic differentiation frameworks) [\#9178](https://github.com/kokkos/kokkos/pull/9178)
+* Fix thread-safety for `parallel_scan` [\#9300](https://github.com/kokkos/kokkos/pull/9300)
+* Fix ambiguous overload in Kokkos::resize with ExecutionSpace [\#9128](https://github.com/kokkos/kokkos/pull/9128)
+* Fix construction of an unmanaged subview from a view [\#8967](https://github.com/kokkos/kokkos/pull/8967)
+* Fix using Kokkos::UnorderedMap as a set [\#6584](https://github.com/kokkos/kokkos/pull/6584)
+
+## 5.1.1
+
+[Full Changelog](https://github.com/kokkos/kokkos/compare/5.1.0...5.1.1)
+
+### Bug Fixes
+* Display correct error message if multiple index types are passed to an execution policy [\#9085](https://github.com/kokkos/kokkos/pull/9085)
+* Resolve `std::iterator` deprecation warning for NVCC + GCC 12 [\#9063](https://github.com/kokkos/kokkos/pull/9063)
+* Resolve mismatch in `View::extent` and `View::extent_int` when querying extents larger than or equal to the rank of a view [\#9072](https://github.com/kokkos/kokkos/pull/9072)
+* Fix compilation on pre-Volta NVIDIA GPUs [\#9091](https://github.com/kokkos/kokkos/pull/9091)
+* Fix misalignment issue for CUDA and HIP combined reducers [\#8989](https://github.com/kokkos/kokkos/pull/8989)
+* OpenACC: fix a race condition in `parallel_scan` [\#9078](https://github.com/kokkos/kokkos/pull/9078)
+* Provide ROCM_PATH to rocthrust [\#9101](https://github.com/kokkos/kokkos/pull/9101)
+* simd: Fix compilation when `std::ranges` are not available [\#9065](https://github.com/kokkos/kokkos/pull/9065)
+* simd: Fix `simd::reduce` ambiguity with an abi other than scalar [\#9079](https://github.com/kokkos/kokkos/pull/9079)
+* simd: fix operations on `basic_simd<T, abi::scalar>` going through host only functions [\#9004](https://github.com/kokkos/kokkos/pull/9004)
+* SYCL: Fix `Kokkos::abort` and `Kokkos::Experimental::nan` in Windows builds [\#9043](https://github.com/kokkos/kokkos/pull/9043)
+* Fix graph API to support lvalue execution policies [\#9027](https://github.com/kokkos/kokkos/pull/9027)
+* Only use `__atomic_max_fetch` with floating point types from LLVM 22.1 on [\#8991](https://github.com/kokkos/kokkos/pull/8991)
+
 ## 5.1.0
 
 [Full Changelog](https://github.com/kokkos/kokkos/compare/5.0.2...5.1.0)
@@ -37,6 +166,7 @@
 
 ### Build System Changes
 * Warn about multiple device architectures enabled by `find_package(HIP)` [\#8938](https://github.com/kokkos/kokkos/pull/8938)
+* Detect ROCm TPL using `find_package(HIP)` [\#8747](https://github.com/kokkos/kokkos/pull/8747)
 
 ### Incompatibilities (i.e. breaking changes)
 * Execution spaces can only be constructed after `Kokkos::initialize()` has been called and must be destructed before `Kokkos::finalize()` [\#8546](https://github.com/kokkos/kokkos/pull/8546) [\#8677](https://github.com/kokkos/kokkos/pull/8677)
@@ -168,6 +298,27 @@
 * Work around a performance regression related to index computation in the mdspan-based View [\#8476](https://github.com/kokkos/kokkos/pull/8476)
 * Fix a failure at configure time when SVE is enabled and the tests are disabled [\#8661](https://github.com/kokkos/kokkos/pull/8661)
 
+## 4.7.04
+
+### Bug Fixes
+* Add a missing include for legacy View [\#9062](https://github.com/kokkos/kokkos/pull/9062)
+* Add a missing CMake include for configure time checking ARM SVE support [\#9061](https://github.com/kokkos/kokkos/pull/9061)
+* Fix a compile time bug on MSVC with oneAPI [\#9060](https://github.com/kokkos/kokkos/pull/9060)
+
+## 4.7.03
+
+### CUDA
+* Fix compiling with Cuda 13.1 [\#9020](https://github.com/kokkos/kokkos/pull/9020)
+
+### HIP
+* Disable MallocAsync for ROCm by default and thus supporting ROCM 7 [\#9022](https://github.com/kokkos/kokkos/pull/9022)
+* Adding support for AMD MI355 and MI350 [\#9025]((https://github.com/kokkos/kokkos/pull/9025)
+
+### Bug Fixes
+* Identify homebrew llvm and hombrew gcc as KOKKOS_COMPILER_CLANG and KOKKOS_COMPILER_GNU [\#9019](https://github.com/kokkos/kokkos/pull/9019)
+* Relax compiler flags checks fatal error to warning [\#9024](https://github.com/kokkos/kokkos/pull/9024)
+* Fix misalignment issues for CUDA and HIP combined reducers [\#9026]((https://github.com/kokkos/kokkos/pull/9026)
+
 ## 4.7.02
 
 [Full Changelog](https://github.com/kokkos/kokkos/compare/4.7.01...4.7.02)
diff --git a/lib/kokkos/CMakeLists.txt b/lib/kokkos/CMakeLists.txt
index 57ac49a2a90..cf2dae877b5 100644
--- a/lib/kokkos/CMakeLists.txt
+++ b/lib/kokkos/CMakeLists.txt
@@ -140,8 +140,8 @@ elseif(NOT CMAKE_SIZEOF_VOID_P EQUAL 8)
 endif()
 
 set(Kokkos_VERSION_MAJOR 5)
-set(Kokkos_VERSION_MINOR 1)
-set(Kokkos_VERSION_PATCH 99)
+set(Kokkos_VERSION_MINOR 2)
+set(Kokkos_VERSION_PATCH 1)
 set(Kokkos_VERSION "${Kokkos_VERSION_MAJOR}.${Kokkos_VERSION_MINOR}.${Kokkos_VERSION_PATCH}")
 message(STATUS "Kokkos version: ${Kokkos_VERSION}")
 math(EXPR KOKKOS_VERSION "${Kokkos_VERSION_MAJOR} * 10000 + ${Kokkos_VERSION_MINOR} * 100 + ${Kokkos_VERSION_PATCH}")
diff --git a/lib/kokkos/COPYRIGHT.md b/lib/kokkos/COPYRIGHT.md
index c73756dbb64..92110e16567 100644
--- a/lib/kokkos/COPYRIGHT.md
+++ b/lib/kokkos/COPYRIGHT.md
@@ -43,6 +43,27 @@ Date Range: present -- 2025-08-11
 - Thomas Padioleau; CEA; thomas.padioleau@cea.fr
 - Cédric Chevalier; CEA; cedric.chevalier@cea.fr
 
+### NextSilicon
+
+    Next Silicon Ltd.
+    Copyright (c) 2017-2026, Next Silicon Ltd.
+
+- Patrick Fasano; NextSilicon; patrick.fasano@nextsilicon.com
+- Adi Nissim; NextSilicon; adi.nissim@nextsilicon.com
+- Christian Ulmann; NextSilicon; christian.ulmann@nextsilicon.com
+- Efi Plotkin; NextSilicon; efi.plotkin@nextsilicon.com
+- Guy Malinovitch; NextSilicon; guy.malinovitch@nextsilicon.com
+- Ilia Sixtel; NextSilicon; ilia.sixtel@nextsilicon.com
+- Irina Lipov; NextSilicon; irina.lipov@nextsilicon.com
+- Johannes de Fine Licht; NextSilicon; johannes.definelicht@nextsilicon.com
+- Mihailo Stojanovic; NextSilicon; mihailo.stojanovic@nextsilicon.com
+- Natan Hoffmann; NextSilicon; natan.hoffmann@nextsilicon.com
+- Nemanja Grujic; NextSilicon; nemanja.grujic@nextsilicon.com
+- Nikola Tesic; NextSilicon; nikola.tesic@nextsilicon.com
+- Stevan Cvetkovic; NextSilicon; stevan.cvetkovic@nextsilicon.com
+- Yael Newman; NextSilicon; yael.newman@nextsilicon.com
+- Ziv Dunkelman; NextSilicon; ziv.dunkelman@nextsilicon.com
+
 ### Individual Contributors (OTHER)
 
 - Romin Tomasetti; OTHER; romin.tomasetti@gmail.com
diff --git a/lib/kokkos/README.md b/lib/kokkos/README.md
index 78a15bb3d59..53f6413053e 100644
--- a/lib/kokkos/README.md
+++ b/lib/kokkos/README.md
@@ -1,4 +1,20 @@
-[![Kokkos](https://avatars2.githubusercontent.com/u/10199860?s=200&v=4)](https://kokkos.org)
+
+<div align="center">
+
+[<img src="https://github.com/kokkos/kokkos.github.io/blob/main/assets/img/kokkos-logo.png" width="50%">](https://kokkos.org)
+
+</div>
+
+<div align="center">
+
+[<img src="https://github.com/hpsfoundation/hpsf-logos/blob/main/Logos/PNG/Horizontal/HPSF_horizontal-tagline-color.png"
+  width="23%" style="vertical-align: middle;">](https://hpsf.io)&emsp;&emsp;&emsp;&emsp;&emsp;&emsp;
+[<img src="https://github.com/hpsfoundation/hpsf-logos/blob/main/Badges/HPSF_Project_Badge_Established.png?raw=true"
+  width="8%" style="vertical-align: middle;">](https://hpsf.io/projects/#tab-established)&emsp;&emsp;&emsp;&emsp;&emsp;&emsp;
+[<img src="https://www.linuxfoundation.org/hubfs/lf-stacked-color.svg"
+  width="23%" style="vertical-align: middle;">](https://linuxfoundation.org)
+
+</div>
 
 [![OpenSSF Best Practices](https://www.bestpractices.dev/projects/9344/badge)](https://www.bestpractices.dev/projects/9344)
 
@@ -32,14 +48,14 @@ To start learning about Kokkos:
 
 The latest release of Kokkos can be obtained from the [GitHub releases page](https://github.com/kokkos/kokkos/releases/latest).
 
-The current release is [5.0.2](https://github.com/kokkos/kokkos/releases/tag/5.0.2).
+The current release is [5.2.0](https://github.com/kokkos/kokkos/releases/tag/5.2.0).
 
 ```bash
-curl -OJ -L https://github.com/kokkos/kokkos/releases/download/5.0.2/kokkos-5.0.2.tar.gz
+curl -OJ -L https://github.com/kokkos/kokkos/releases/download/5.2.0/kokkos-5.2.0.tar.gz
 # Or with wget
-wget https://github.com/kokkos/kokkos/releases/download/5.0.2/kokkos-5.0.2.tar.gz
+wget https://github.com/kokkos/kokkos/releases/download/5.2.0/kokkos-5.2.0.tar.gz
 # Or with git
-git clone --depth=2 --branch 5.0.2 https://github.com/kokkos/kokkos.git
+git clone --depth=2 --branch 5.2.0 https://github.com/kokkos/kokkos.git
 ```
 
 To clone the latest development version of Kokkos from GitHub:
diff --git a/lib/kokkos/algorithms/CMakeLists.txt b/lib/kokkos/algorithms/CMakeLists.txt
index 26d9b1386c1..572463ff58e 100644
--- a/lib/kokkos/algorithms/CMakeLists.txt
+++ b/lib/kokkos/algorithms/CMakeLists.txt
@@ -2,7 +2,8 @@ if(NOT Kokkos_INSTALL_TESTING)
   add_subdirectory(src)
 endif()
 # FIXME_OPENACC: temporarily disabled due to unimplemented features
-if(NOT KOKKOS_ENABLE_OPENACC)
+# FIXME_NEXTSILICON: unimplemented features
+if(NOT (KOKKOS_ENABLE_OPENACC OR KOKKOS_ENABLE_NEXTSILICON))
   kokkos_add_test_directories(unit_tests)
 endif()
 
diff --git a/lib/kokkos/algorithms/src/Kokkos_Random.cppm b/lib/kokkos/algorithms/src/Kokkos_Random.cppm
index e2ba35d86d3..a3e9146378a 100644
--- a/lib/kokkos/algorithms/src/Kokkos_Random.cppm
+++ b/lib/kokkos/algorithms/src/Kokkos_Random.cppm
@@ -11,6 +11,7 @@ export {
   namespace Kokkos {
   using ::Kokkos::fill_random;
   using ::Kokkos::rand;
+  using ::Kokkos::Random_SFC64_Pool;
   using ::Kokkos::Random_XorShift1024_Pool;
   using ::Kokkos::Random_XorShift64_Pool;
   }  // namespace Kokkos
diff --git a/lib/kokkos/algorithms/src/Kokkos_Random.hpp b/lib/kokkos/algorithms/src/Kokkos_Random.hpp
index db108081b15..262d7ccd6db 100644
--- a/lib/kokkos/algorithms/src/Kokkos_Random.hpp
+++ b/lib/kokkos/algorithms/src/Kokkos_Random.hpp
@@ -23,9 +23,11 @@ import kokkos.core_impl;
 /// \file Kokkos_Random.hpp
 /// \brief Pseudorandom number generators
 ///
-/// These generators are based on Vigna, Sebastiano (2014). "An
+/// The Random_Xorshift generators are based on Vigna, Sebastiano (2014). "An
 /// experimental exploration of Marsaglia's xorshift generators,
 /// scrambled."  See: http://arxiv.org/abs/1402.6246
+/// And the Random_SFC generators are based on Chris Doty-Humphrey code
+/// "PractRand". See: https://pracrand.sourceforge.net/
 
 namespace Kokkos {
 
@@ -427,7 +429,7 @@ struct rand<Generator, unsigned long long> {
   }
 };
 
-#if defined(KOKKOS_HALF_T_IS_FLOAT) && !KOKKOS_HALF_T_IS_FLOAT
+#if !KOKKOS_HALF_T_IS_FLOAT
 template <class Generator>
 struct rand<Generator, Kokkos::Experimental::half_t> {
   using half = Kokkos::Experimental::half_t;
@@ -444,9 +446,9 @@ struct rand<Generator, Kokkos::Experimental::half_t> {
     return half(gen.frand(float(start), float(end)));
   }
 };
-#endif  // defined(KOKKOS_HALF_T_IS_FLOAT) && !KOKKOS_HALF_T_IS_FLOAT
+#endif  // !KOKKOS_HALF_T_IS_FLOAT
 
-#if defined(KOKKOS_BHALF_T_IS_FLOAT) && !KOKKOS_BHALF_T_IS_FLOAT
+#if !KOKKOS_BHALF_T_IS_FLOAT
 template <class Generator>
 struct rand<Generator, Kokkos::Experimental::bhalf_t> {
   using bhalf = Kokkos::Experimental::bhalf_t;
@@ -463,7 +465,7 @@ struct rand<Generator, Kokkos::Experimental::bhalf_t> {
     return bhalf(gen.frand(float(start), float(end)));
   }
 };
-#endif  // defined(KOKKOS_BHALF_T_IS_FLOAT) && !KOKKOS_BHALF_T_IS_FLOAT
+#endif  // !KOKKOS_BHALF_T_IS_FLOAT
 
 template <class Generator>
 struct rand<Generator, float> {
@@ -558,6 +560,9 @@ struct rand<Generator, Kokkos::complex<double>> {
 template <class DeviceType>
 class Random_XorShift1024_Pool;
 
+template <class DeviceType>
+class Random_SFC64;
+
 namespace Impl {
 
 template <bool UseCArrayState>
@@ -568,7 +573,7 @@ struct Random_XorShift1024_State {
 
   template <class StateViewType>
   KOKKOS_FUNCTION Random_XorShift1024_State(const StateViewType& v,
-                                            int state_idx) {
+                                            uint64_t state_idx) {
     for (int i = 0; i < 16; i++) state_[i] = v(state_idx, i);
   }
 
@@ -588,7 +593,7 @@ struct Random_XorShift1024_State<false> {
 
   template <class StateViewType>
   KOKKOS_FUNCTION Random_XorShift1024_State(const StateViewType& v,
-                                            int state_idx)
+                                            uint64_t state_idx)
       : state_(&v(state_idx, 0)), stride_(v.stride(1)) {}
 
   // NOLINTBEGIN(bugprone-implicit-widening-of-multiplication-result)
@@ -611,21 +616,124 @@ struct Random_XorShift1024_UseCArrayState<Kokkos::Cuda> : std::false_type {};
 template <>
 struct Random_XorShift1024_UseCArrayState<Kokkos::HIP> : std::false_type {};
 #endif
+#ifdef KOKKOS_ENABLE_SYCL
+template <>
+struct Random_XorShift1024_UseCArrayState<Kokkos::SYCL> : std::false_type {};
+#endif
 #ifdef KOKKOS_ENABLE_OPENACC
 template <>
 struct Random_XorShift1024_UseCArrayState<Kokkos::Experimental::OpenACC>
     : std::false_type {};
 #endif
 
+template <bool UseCArrayState>
+struct Random_SFC64_State {
+  uint64_t state_[4];
+  KOKKOS_DEFAULTED_FUNCTION
+  Random_SFC64_State() = default;
+
+  template <class StateViewType>
+  KOKKOS_FUNCTION Random_SFC64_State(const StateViewType& v,
+                                     uint64_t state_idx) {
+    for (int i = 0; i < 4; i++) state_[i] = v(state_idx, i);
+  }
+
+  KOKKOS_FUNCTION
+  uint64_t operator[](const int i) const { return state_[i]; }
+
+  KOKKOS_FUNCTION
+  uint64_t& operator[](const int i) { return state_[i]; }
+};
+
+template <>
+struct Random_SFC64_State<false> {
+  uint64_t* state_;
+  const uint64_t stride_;
+  KOKKOS_FUNCTION
+  Random_SFC64_State() : state_(nullptr), stride_(1) {}
+
+  template <class StateViewType>
+  KOKKOS_FUNCTION Random_SFC64_State(const StateViewType& v, uint64_t state_idx)
+      : state_(&v(state_idx, 0)), stride_(v.stride(1)) {}
+
+  KOKKOS_FUNCTION
+  uint64_t operator[](const int i) const {
+    return state_[static_cast<uint64_t>(i) * stride_];
+  }
+
+  KOKKOS_FUNCTION
+  uint64_t& operator[](const int i) {
+    return state_[static_cast<uint64_t>(i) * stride_];
+  }
+};
+
+template <class ExecutionSpace>
+struct Random_SFC64_UseCArrayState : std::true_type {};
+
+#ifdef KOKKOS_ENABLE_CUDA
+template <>
+struct Random_SFC64_UseCArrayState<Kokkos::Cuda> : std::false_type {};
+#endif
+#ifdef KOKKOS_ENABLE_HIP
+template <>
+struct Random_SFC64_UseCArrayState<Kokkos::HIP> : std::false_type {};
+#endif
+#ifdef KOKKOS_ENABLE_SYCL
+template <>
+struct Random_SFC64_UseCArrayState<Kokkos::SYCL> : std::false_type {};
+#endif
+#ifdef KOKKOS_ENABLE_OPENACC
+template <>
+struct Random_SFC64_UseCArrayState<Kokkos::Experimental::OpenACC>
+    : std::false_type {};
+#endif
+
+template <class DeviceType = Kokkos::DefaultExecutionSpace>
+struct Random_SFC64_Pool_Init {
+  using device_type = typename DeviceType::device_type;
+
+  using locks_type      = View<int**, device_type>;
+  using state_data_type = View<uint64_t* [4], device_type>;
+
+  locks_type locks_;
+  state_data_type state_;
+  uint64_t seed_low_;
+  uint64_t seed_high_;
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()(const uint64_t i) const {
+    state_(i, 0) = seed_low_;
+    state_(i, 1) = seed_high_ + i;
+    state_(i, 2) = ~state_(i, 0) ^ state_(i, 1);
+    state_(i, 3) = 1;
+
+    Random_SFC64<DeviceType> gen(state_, i);
+    // Mix the state to 'escape zeroland' if a bad seed is provided. The number
+    // of iterations is arbitrary. PractRand historically used 18
+    // (conservative), though 12 is now recommended. Kept 18 as performance
+    // impact is negligible.
+    for (int j = 0; j < 18; j++) gen.urand64();
+
+    state_(i, 0) = gen.state_[0];
+    state_(i, 1) = gen.state_[1];
+    state_(i, 2) = gen.state_[2];
+    state_(i, 3) = gen.state_[3];
+
+    Kokkos::memory_fence();  // Ensure that the state has been written
+    Kokkos::atomic_store(&locks_(i, 0), 0);  // unlock the state
+  }
+};
+
 template <class DeviceType>
 struct Random_UniqueIndex {
   using locks_view_type = View<int**, DeviceType>;
   KOKKOS_FUNCTION
-  static int get_state_idx(const locks_view_type&) {
+  static uint64_t get_state_idx(const locks_view_type&) {
     KOKKOS_IF_ON_HOST(
         (return DeviceType::execution_space::impl_hardware_thread_id();))
 
     KOKKOS_IF_ON_DEVICE((return 0;))
+    KOKKOS_IMPL_UNREACHABLE();
   }
 };
 
@@ -644,24 +752,25 @@ struct Random_UniqueIndex<
       View<int**, Kokkos::Device<KOKKOS_IMPL_EXECUTION_SPACE_CUDA_OR_HIP,
                                  MemorySpace>>;
   KOKKOS_FUNCTION
-  static int get_state_idx(const locks_view_type& locks_) {
+  static uint64_t get_state_idx(const locks_view_type& locks_) {
     KOKKOS_IF_ON_DEVICE((
         const int i_offset =
             (threadIdx.x * blockDim.y + threadIdx.y) * blockDim.z + threadIdx.z;
-        int i =
+        uint64_t i =
             (((blockIdx.x * gridDim.y + blockIdx.y) * gridDim.z + blockIdx.z) *
                  blockDim.x * blockDim.y * blockDim.z +
              i_offset) %
             locks_.extent(0);
         while (Kokkos::atomic_compare_exchange(&locks_(i, 0), 0, 1)) {
-          i += blockDim.x * blockDim.y * blockDim.z;
-          if (i >= static_cast<int>(locks_.extent(0))) {
+          i += static_cast<uint64_t>(blockDim.x) * blockDim.y * blockDim.z;
+          if (i >= static_cast<uint64_t>(locks_.extent(0))) {
             i = i_offset;
           }
         }
 
         return i;))
     KOKKOS_IF_ON_HOST(((void)locks_; return 0;))
+    KOKKOS_IMPL_UNREACHABLE();
   }
 };
 
@@ -675,7 +784,7 @@ struct Random_UniqueIndex<Kokkos::Device<Kokkos::SYCL, MemorySpace>> {
   using locks_view_type =
       View<int**, Kokkos::Device<Kokkos::SYCL, MemorySpace>>;
   KOKKOS_FUNCTION
-  static int get_state_idx(const locks_view_type& locks_) {
+  static uint64_t get_state_idx(const locks_view_type& locks_) {
 #if defined(KOKKOS_COMPILER_INTEL_LLVM) && \
     KOKKOS_COMPILER_INTEL_LLVM >= 20250000
     auto item = sycl::ext::oneapi::this_work_item::get_nd_item<3>();
@@ -695,14 +804,14 @@ struct Random_UniqueIndex<Kokkos::Device<Kokkos::SYCL, MemorySpace>> {
     const int i_offset =
         (threadIdx[0] * blockDim[1] + threadIdx[1]) * blockDim[2] +
         threadIdx[2];
-    int i =
+    uint64_t i =
         (((blockIdx[0] * gridDim[1] + blockIdx[1]) * gridDim[2] + blockIdx[2]) *
              blockDim[0] * blockDim[1] * blockDim[2] +
          i_offset) %
         locks_.extent(0);
     while (Kokkos::atomic_compare_exchange(&locks_(i, 0), 0, 1)) {
       i += blockDim[0] * blockDim[1] * blockDim[2];
-      if (i >= static_cast<int>(locks_.extent(0))) {
+      if (i >= static_cast<uint64_t>(locks_.extent(0))) {
         i = i_offset;
       }
     }
@@ -718,20 +827,20 @@ struct Random_UniqueIndex<
   using locks_view_type =
       View<int**, Kokkos::Device<Kokkos::Experimental::OpenACC, MemorySpace>>;
   KOKKOS_FUNCTION
-  static int get_state_idx(const locks_view_type& locks) {
+  static uint64_t get_state_idx(const locks_view_type& locks) {
 #ifdef KOKKOS_COMPILER_NVHPC
     const int team_size =
         Kokkos::Impl::OpenACCTeamMember::DEFAULT_TEAM_SIZE_REC;
-    int i = __pgi_gangidx() * team_size + __pgi_vectoridx();
+    uint64_t i = __pgi_gangidx() * team_size + __pgi_vectoridx();
 #elif defined(KOKKOS_COMPILER_CLANG)
     const int team_size = omp_get_num_threads();
-    int i               = omp_get_team_num() * team_size + omp_get_thread_num();
+    uint64_t i          = omp_get_team_num() * team_size + omp_get_thread_num();
 #else
     static_assert(false,
                   "The current OpenACC backend implementation supports "
                   "Random_UniqueIndex only when compiled with NVHPC or CLACC.");
 #endif
-    const int lock_size = locks.extent_int(0);
+    const uint64_t lock_size = locks.extent_int(0);
     i %= lock_size;
     while (Kokkos::atomic_compare_exchange(&locks(i, 0), 0, 1)) {
       i = (i + 1) % lock_size;
@@ -750,7 +859,7 @@ template <class DeviceType>
 class Random_XorShift64 {
  private:
   uint64_t state_;
-  const int state_idx_;
+  const uint64_t state_idx_;
   friend class Random_XorShift64_Pool<DeviceType>;
 
  public:
@@ -762,7 +871,7 @@ class Random_XorShift64 {
   constexpr static int64_t MAX_RAND64   = std::numeric_limits<int64_t>::max();
 
   KOKKOS_INLINE_FUNCTION
-  Random_XorShift64(uint64_t state, int state_idx = 0)
+  Random_XorShift64(uint64_t state, uint64_t state_idx = 0)
       : state_(state == 0 ? uint64_t(1318319) : state), state_idx_(state_idx) {}
 
   KOKKOS_INLINE_FUNCTION
@@ -823,7 +932,10 @@ class Random_XorShift64 {
 
   KOKKOS_INLINE_FUNCTION
   int rand(const int& start, const int& end) {
-    return rand(end - start) + start;
+    // Unsigned subtraction avoids signed-overflow UB when end-start > INT_MAX.
+    const uint32_t urange =
+        static_cast<uint32_t>(end) - static_cast<uint32_t>(start);
+    return static_cast<int>(urand(urange) + static_cast<uint32_t>(start));
   }
 
   KOKKOS_INLINE_FUNCTION
@@ -839,7 +951,11 @@ class Random_XorShift64 {
 
   KOKKOS_INLINE_FUNCTION
   int64_t rand64(const int64_t& start, const int64_t& end) {
-    return rand64(end - start) + start;
+    // Unsigned subtraction avoids signed-overflow UB when end-start >
+    // INT64_MAX.
+    const uint64_t urange =
+        static_cast<uint64_t>(end) - static_cast<uint64_t>(start);
+    return static_cast<int64_t>(urand64(urange) + static_cast<uint64_t>(start));
   }
 
   KOKKOS_INLINE_FUNCTION
@@ -899,26 +1015,22 @@ class Random_XorShift64_Pool {
 
   locks_type locks_      = {};
   state_data_type state_ = {};
-  int num_states_        = {};
+  uint64_t num_states_   = {};
   int padding_           = {};
 
  public:
   using generator_type = Random_XorShift64<DeviceType>;
 
-#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4
-  KOKKOS_DEFAULTED_FUNCTION Random_XorShift64_Pool() = default;
-#else
-  Random_XorShift64_Pool()   = default;
-#endif
+  Random_XorShift64_Pool() = default;
 
   Random_XorShift64_Pool(uint64_t seed) {
     init_impl(execution_space(), seed, execution_space().concurrency());
-    execution_space().fence("Random_XorShift64_Pool: Constructor");
+    execution_space().fence("Kokkos::Random_XorShift64_Pool: Constructor");
   }
 
   Random_XorShift64_Pool(uint64_t seed, uint64_t num_states) {
     init_impl(execution_space(), seed, num_states);
-    execution_space().fence("Random_XorShift64_Pool: Constructor");
+    execution_space().fence("Kokkos::Random_XorShift64_Pool: Constructor");
   }
 
   Random_XorShift64_Pool(const execution_space& exec, uint64_t seed) {
@@ -930,13 +1042,6 @@ class Random_XorShift64_Pool {
     init_impl(exec, seed, num_states);
   }
 
-#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4
-  KOKKOS_DEPRECATED void init(uint64_t seed, uint64_t num_states) {
-    init_impl(execution_space(), seed, num_states);
-    execution_space().fence("Random_XorShift64_Pool::init");
-  }
-#endif
-
  private:
   void init_impl(execution_space const& exec, uint64_t seed,
                  uint64_t num_states) {
@@ -962,14 +1067,14 @@ class Random_XorShift64_Pool {
     // if the host mirror is the device view, need to fence here
     // since the init was async.
     if (state_.data() == h_state.data())
-      exec.fence("Random_XorShift64_Pool::init UnifiedMemory");
+      exec.fence("Kokkos::Random_XorShift64_Pool::init UnifiedMemory");
 
     // Execute on the host_mirror_type's default execution space.
     Random_XorShift64<
         typename state_data_type::host_mirror_type::execution_space>
         gen(seed, 0);
     for (int i = 0; i < 17; i++) gen.rand();
-    for (int i = 0; i < num_states_; i++) {
+    for (uint64_t i = 0; i < num_states_; i++) {
       int n1        = gen.rand();
       int n2        = gen.rand();
       int n3        = gen.rand();
@@ -988,13 +1093,14 @@ class Random_XorShift64_Pool {
   KOKKOS_INLINE_FUNCTION
   Random_XorShift64<DeviceType> get_state() const {
     KOKKOS_EXPECTS(num_states_ > 0);
-    const int i = Impl::Random_UniqueIndex<device_type>::get_state_idx(locks_);
+    const uint64_t i =
+        Impl::Random_UniqueIndex<device_type>::get_state_idx(locks_);
     return Random_XorShift64<DeviceType>(state_(i, 0), i);
   }
 
   // NOTE: state_idx MUST be unique and less than num_states
   KOKKOS_INLINE_FUNCTION
-  Random_XorShift64<DeviceType> get_state(const int state_idx) const {
+  Random_XorShift64<DeviceType> get_state(const uint64_t state_idx) const {
     return Random_XorShift64<DeviceType>(state_(state_idx, 0), state_idx);
   }
 
@@ -1013,7 +1119,7 @@ class Random_XorShift1024 {
 
  private:
   int p_;
-  const int state_idx_;
+  const uint64_t state_idx_;
   Impl::Random_XorShift1024_State<
       Impl::Random_XorShift1024_UseCArrayState<execution_space>::value>
       state_;
@@ -1030,7 +1136,7 @@ class Random_XorShift1024 {
 
   KOKKOS_INLINE_FUNCTION
   Random_XorShift1024(const typename pool_type::state_data_type& state, int p,
-                      int state_idx = 0)
+                      uint64_t state_idx = 0)
       : p_(p), state_idx_(state_idx), state_(state, state_idx) {}
 
   KOKKOS_INLINE_FUNCTION
@@ -1094,7 +1200,10 @@ class Random_XorShift1024 {
 
   KOKKOS_INLINE_FUNCTION
   int rand(const int& start, const int& end) {
-    return rand(end - start) + start;
+    // Unsigned subtraction avoids signed-overflow UB when end-start > INT_MAX.
+    const uint32_t urange =
+        static_cast<uint32_t>(end) - static_cast<uint32_t>(start);
+    return static_cast<int>(urand(urange) + static_cast<uint32_t>(start));
   }
 
   KOKKOS_INLINE_FUNCTION
@@ -1110,7 +1219,11 @@ class Random_XorShift1024 {
 
   KOKKOS_INLINE_FUNCTION
   int64_t rand64(const int64_t& start, const int64_t& end) {
-    return rand64(end - start) + start;
+    // Unsigned subtraction avoids signed-overflow UB when end-start >
+    // INT64_MAX.
+    const uint64_t urange =
+        static_cast<uint64_t>(end) - static_cast<uint64_t>(start);
+    return static_cast<int64_t>(urand64(urange) + static_cast<uint64_t>(start));
   }
 
   KOKKOS_INLINE_FUNCTION
@@ -1172,27 +1285,23 @@ class Random_XorShift1024_Pool {
   locks_type locks_      = {};
   state_data_type state_ = {};
   int_view_type p_       = {};
-  int num_states_        = {};
+  uint64_t num_states_   = {};
   int padding_           = {};
   friend class Random_XorShift1024<DeviceType>;
 
  public:
   using generator_type = Random_XorShift1024<DeviceType>;
 
-#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4
-  KOKKOS_DEFAULTED_FUNCTION Random_XorShift1024_Pool() = default;
-#else
   Random_XorShift1024_Pool() = default;
-#endif
 
   Random_XorShift1024_Pool(uint64_t seed) {
     init_impl(execution_space(), seed, execution_space().concurrency());
-    execution_space().fence("Random_XorShift1024_Pool: Constructor");
+    execution_space().fence("Kokkos::Random_XorShift1024_Pool: Constructor");
   }
 
   Random_XorShift1024_Pool(uint64_t seed, uint64_t num_states) {
     init_impl(execution_space(), seed, num_states);
-    execution_space().fence("Random_XorShift1024_Pool: Constructor");
+    execution_space().fence("Kokkos::Random_XorShift1024_Pool: Constructor");
   }
 
   Random_XorShift1024_Pool(const execution_space& exec, uint64_t seed) {
@@ -1204,13 +1313,6 @@ class Random_XorShift1024_Pool {
     init_impl(exec, seed, num_states);
   }
 
-#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4
-  void init(uint64_t seed, uint64_t num_states) {
-    init_impl(execution_space(), seed, num_states);
-    execution_space().fence("Random_XorShift1024_Pool::init");
-  }
-#endif
-
  private:
   void init_impl(execution_space const& exec, uint64_t seed,
                  uint64_t num_states) {
@@ -1238,14 +1340,14 @@ class Random_XorShift1024_Pool {
     // if the host mirror is the device view, need to fence here
     // since the init was async.
     if (state_.data() == h_state.data())
-      exec.fence("Random_XorShift1024_Pool::init UnifiedMemory");
+      exec.fence("Kokkos::Random_XorShift1024_Pool::init UnifiedMemory");
 
     // Execute on the host_mirror_type's default execution space.
     Random_XorShift64<
         typename state_data_type::host_mirror_type::execution_space>
         gen(seed, 0);
     for (int i = 0; i < 17; i++) gen.rand();
-    for (int i = 0; i < num_states_; i++) {
+    for (uint64_t i = 0; i < num_states_; i++) {
       for (int j = 0; j < 16; j++) {
         int n1        = gen.rand();
         int n2        = gen.rand();
@@ -1267,13 +1369,14 @@ class Random_XorShift1024_Pool {
   KOKKOS_INLINE_FUNCTION
   Random_XorShift1024<DeviceType> get_state() const {
     KOKKOS_EXPECTS(num_states_ > 0);
-    const int i = Impl::Random_UniqueIndex<device_type>::get_state_idx(locks_);
+    const uint64_t i =
+        Impl::Random_UniqueIndex<device_type>::get_state_idx(locks_);
     return Random_XorShift1024<DeviceType>(state_, p_(i, 0), i);
   }
 
   // NOTE: state_idx MUST be unique and less than num_states
   KOKKOS_INLINE_FUNCTION
-  Random_XorShift1024<DeviceType> get_state(const int state_idx) const {
+  Random_XorShift1024<DeviceType> get_state(const uint64_t state_idx) const {
     return Random_XorShift1024<DeviceType>(state_, p_(state_idx, 0), state_idx);
   }
 
@@ -1287,8 +1390,307 @@ class Random_XorShift1024_Pool {
   }
 };
 
-namespace Impl {
+template <class DeviceType>
+class Random_SFC64_Pool;
+
+template <class DeviceType>
+class Random_SFC64 {
+  using execution_space = typename DeviceType::execution_space;
+
+ private:
+  const uint64_t state_idx_;
+  Impl::Random_SFC64_State<
+      Impl::Random_SFC64_UseCArrayState<execution_space>::value>
+      state_;
+
+  friend class Random_SFC64_Pool<DeviceType>;
+  friend struct Impl::Random_SFC64_Pool_Init<DeviceType>;
+
+ public:
+  using pool_type   = Random_SFC64_Pool<DeviceType>;
+  using device_type = DeviceType;
+
+  constexpr static uint32_t MAX_URAND   = std::numeric_limits<uint32_t>::max();
+  constexpr static uint64_t MAX_URAND64 = std::numeric_limits<uint64_t>::max();
+  constexpr static int32_t MAX_RAND     = std::numeric_limits<int32_t>::max();
+  constexpr static int64_t MAX_RAND64   = std::numeric_limits<int64_t>::max();
+
+  KOKKOS_INLINE_FUNCTION
+  Random_SFC64(const typename pool_type::state_data_type& state,
+               uint64_t state_idx = 0)
+      : state_idx_(state_idx), state_(state, state_idx) {}
+
+  KOKKOS_INLINE_FUNCTION
+  uint64_t urand64() {
+    enum {
+      BARREL_SHIFT = 24,
+      RSHIFT       = 11,
+      LSHIFT       = 3
+    };  // Chris Doty-Humphrey original comment: "good sets include {30,13,3},
+        // {24,11,3}, {25,12,3}, {21,11,3} ; older versions used {25,12,3},
+        // which is decent"
+    uint64_t tmp = state_[0] + state_[1] + state_[3]++;
+    state_[0]    = state_[1] ^ (state_[1] >> RSHIFT);
+    state_[1]    = state_[2] + (state_[2] << LSHIFT);
+    state_[2] =
+        ((state_[2] << BARREL_SHIFT) | (state_[2] >> (64 - BARREL_SHIFT))) +
+        tmp;
+    return tmp;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  bool operator==(const Random_SFC64& other) const {
+    return (state_[0] == other.state_[0] && state_[1] == other.state_[1] &&
+            state_[2] == other.state_[2] && state_[3] == other.state_[3]);
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  uint32_t urand() {
+    uint64_t tmp = urand64();
+
+    // Not sure about this part, but it follows the Random_XorShift*.urand()
+    // approach.
+    tmp = tmp >> 16;
+    return static_cast<uint32_t>(tmp & MAX_URAND);
+  }
+
+  // The rest of the class is a copy of Random_XorShift* code
+  KOKKOS_INLINE_FUNCTION
+  uint32_t urand(const uint32_t& range) {
+    const uint32_t max_val = (MAX_URAND / range) * range;
+    uint32_t tmp           = urand();
+    while (tmp >= max_val) tmp = urand();
+    return tmp % range;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  uint32_t urand(const uint32_t& start, const uint32_t& end) {
+    return urand(end - start) + start;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  uint64_t urand64(const uint64_t& range) {
+    const uint64_t max_val = (MAX_URAND64 / range) * range;
+    uint64_t tmp           = urand64();
+    while (tmp >= max_val) tmp = urand64();
+    return tmp % range;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  uint64_t urand64(const uint64_t& start, const uint64_t& end) {
+    return urand64(end - start) + start;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  int rand() { return static_cast<int>(urand() / 2); }
+
+  KOKKOS_INLINE_FUNCTION
+  int rand(const int& range) {
+    const int max_val = (MAX_RAND / range) * range;
+    int tmp           = rand();
+    while (tmp >= max_val) tmp = rand();
+    return tmp % range;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  int rand(const int& start, const int& end) {
+    // Unsigned subtraction avoids signed-overflow UB when end-start > INT_MAX.
+    const uint32_t urange =
+        static_cast<uint32_t>(end) - static_cast<uint32_t>(start);
+    return static_cast<int>(urand(urange) + static_cast<uint32_t>(start));
+  }
 
+  KOKKOS_INLINE_FUNCTION
+  int64_t rand64() { return static_cast<int64_t>(urand64() / 2); }
+
+  KOKKOS_INLINE_FUNCTION
+  int64_t rand64(const int64_t& range) {
+    const int64_t max_val = (MAX_RAND64 / range) * range;
+    int64_t tmp           = rand64();
+    while (tmp >= max_val) tmp = rand64();
+    return tmp % range;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  int64_t rand64(const int64_t& start, const int64_t& end) {
+    // Unsigned subtraction avoids signed-overflow UB when end-start >
+    // INT64_MAX.
+    const uint64_t urange =
+        static_cast<uint64_t>(end) - static_cast<uint64_t>(start);
+    return static_cast<int64_t>(urand64(urange) + static_cast<uint64_t>(start));
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  float frand() { return (urand64() - 1) / static_cast<float>(MAX_URAND64); }
+
+  KOKKOS_INLINE_FUNCTION
+  float frand(const float& range) {
+    return range * (urand64() - 1) / static_cast<float>(MAX_URAND64);
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  float frand(const float& start, const float& end) {
+    return frand(end - start) + start;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  double drand() { return (urand64() - 1) / static_cast<double>(MAX_URAND64); }
+
+  KOKKOS_INLINE_FUNCTION
+  double drand(const double& range) {
+    return range * (urand64() - 1) / static_cast<double>(MAX_URAND64);
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  double drand(const double& start, const double& end) {
+    return drand(end - start) + start;
+  }
+
+  // Box-muller method for drawing a standard normal distributed random
+  // number
+  KOKKOS_INLINE_FUNCTION
+  double normal() {
+    constexpr auto two_pi = 2 * Kokkos::numbers::pi_v<double>;
+
+    const double u     = drand();
+    const double v     = drand();
+    const double r     = Kokkos::sqrt(-2.0 * Kokkos::log(u));
+    const double theta = v * two_pi;
+    return r * Kokkos::cos(theta);
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  double normal(const double& mean, const double& std_dev = 1.0) {
+    return mean + normal() * std_dev;
+  }
+};  // Random_SFC64
+
+template <class DeviceType = Kokkos::DefaultExecutionSpace>
+class Random_SFC64_Pool {
+ public:
+  using device_type = typename DeviceType::device_type;
+
+ private:
+  using execution_space = typename device_type::execution_space;
+  using locks_type      = View<int**, device_type>;
+  using state_data_type = View<uint64_t* [4], device_type>;
+
+  locks_type locks_      = {};
+  state_data_type state_ = {};
+  uint64_t num_states_   = {};
+  int padding_           = {};
+  friend class Random_SFC64<DeviceType>;
+
+ public:
+  using generator_type = Random_SFC64<DeviceType>;
+
+  Random_SFC64_Pool() = default;
+
+  Random_SFC64_Pool(uint64_t seed) {
+    init_impl(execution_space(), seed, 0, execution_space().concurrency());
+    execution_space().fence("Kokkos::Random_SFC64_Pool: Constructor");
+  }
+
+  Random_SFC64_Pool(uint64_t seed, uint64_t num_states) {
+    init_impl(execution_space(), seed, 0, num_states);
+    execution_space().fence("Kokkos::Random_SFC64_Pool: Constructor");
+  }
+
+  // Useful in distributed settings to be reproducible
+  Random_SFC64_Pool(uint64_t seed, uint64_t seed_offset, uint64_t num_states) {
+    init_impl(execution_space(), seed, seed_offset, num_states);
+    execution_space().fence("Kokkos::Random_SFC64_Pool: Constructor");
+  }
+
+  Random_SFC64_Pool(const execution_space& exec, uint64_t seed) {
+    init_impl(exec, seed, 0, exec.concurrency());
+  }
+
+  Random_SFC64_Pool(const execution_space& exec, uint64_t seed,
+                    uint64_t num_states) {
+    init_impl(exec, seed, 0, num_states);
+  }
+
+  // Useful in distributed settings to be reproducible
+  Random_SFC64_Pool(const execution_space& exec, uint64_t seed,
+                    uint64_t seed_offset, uint64_t num_states) {
+    init_impl(exec, seed, seed_offset, num_states);
+  }
+
+  bool operator==(const Random_SFC64_Pool& other) const {
+    if (num_states_ != other.num_states_) return false;
+
+    bool all_states_are_equals;  // Uninitialized, set by parallel_reduce
+    Kokkos::parallel_reduce(
+        "Random_SFC64_Pool::Comparison",
+        Kokkos::RangePolicy<execution_space>(0, num_states_),
+        KOKKOS_CLASS_LAMBDA(const uint64_t i, bool& local_comp) {
+          local_comp &= (state_(i, 0) == other.state_(i, 0));
+          local_comp &= (state_(i, 1) == other.state_(i, 1));
+          local_comp &= (state_(i, 2) == other.state_(i, 2));
+          local_comp &= (state_(i, 3) == other.state_(i, 3));
+        },
+        Kokkos::LAnd<bool>(all_states_are_equals));
+    return all_states_are_equals;
+  }
+
+ private:
+  void init_impl(execution_space const& exec, uint64_t seed_low,
+                 uint64_t seed_high, uint64_t num_states) {
+    KOKKOS_EXPECTS(num_states < (std::numeric_limits<uint64_t>::max() / 4));
+    num_states_ = num_states;
+
+    if (seed_low == 0) seed_low = uint64_t(1318319);
+    // Like for Random_XorShift*_pool padding on CPU like archs (less than 1000
+    // threads).
+    padding_ = num_states_ < 1000 ? 64 : 1;
+
+    locks_ = locks_type(view_alloc(exec, "Kokkos::Random_SFC64::locks",
+                                   Kokkos::WithoutInitializing),
+                        num_states_, padding_);
+    deep_copy(exec, locks_, 1);  // Locks the states to avoid usage before init
+    // exec.fence("Kokkos::Random_SFC64::locks::init");
+
+    // state should be padded too ?
+    state_ = state_data_type(view_alloc(exec, "Kokkos::Random_SFC64::state",
+                                        Kokkos::WithoutInitializing),
+                             num_states_);
+
+    Impl::Random_SFC64_Pool_Init<DeviceType> parallel_init{locks_, state_,
+                                                           seed_low, seed_high};
+    Kokkos::parallel_for(
+        "Kokkos::Random_SFC64_Pool::Initialization",
+        Kokkos::RangePolicy<execution_space, IndexType<uint64_t>>(exec, 0,
+                                                                  num_states_),
+        parallel_init);
+  }
+
+ public:
+  KOKKOS_INLINE_FUNCTION
+  Random_SFC64<DeviceType> get_state() const {
+    KOKKOS_EXPECTS(num_states_ > 0);
+    const uint64_t i =
+        Impl::Random_UniqueIndex<device_type>::get_state_idx(locks_);
+    return Random_SFC64<DeviceType>(state_, i);
+  }
+
+  // NOTE: state_idx MUST be unique and less than num_states
+  KOKKOS_INLINE_FUNCTION
+  Random_SFC64<DeviceType> get_state(const uint64_t state_idx) const {
+    return Random_SFC64<DeviceType>(state_, state_idx);
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void free_state(const Random_SFC64<DeviceType>& state) const {
+    for (int i = 0; i < 4; i++) state_(state.state_idx_, i) = state.state_[i];
+    // Release the lock only after the state has been updated in memory
+    Kokkos::memory_fence();
+    locks_(state.state_idx_, 0) = 0;
+  }
+
+};  // Random_SFC64_Pool
+
+namespace Impl {
 template <class ViewType, class RandomPool, int loops, int rank,
           class IndexType>
 struct fill_random_functor_begin_end;
@@ -1618,22 +2020,26 @@ void fill_random(ViewType a, RandomPool g,
                  typename ViewType::const_value_type begin,
                  typename ViewType::const_value_type end) {
   Kokkos::fence(
-      "fill_random: fence before since no execution space instance provided");
+      "Kokkos::fill_random: fence before since no execution space instance "
+      "provided");
   typename ViewType::execution_space exec;
   fill_random(exec, a, g, begin, end);
   exec.fence(
-      "fill_random: fence after since no execution space instance provided");
+      "Kokkos::fill_random: fence after since no execution space instance "
+      "provided");
 }
 
 template <class ViewType, class RandomPool, class IndexType = int64_t>
 void fill_random(ViewType a, RandomPool g,
                  typename ViewType::const_value_type range) {
   Kokkos::fence(
-      "fill_random: fence before since no execution space instance provided");
+      "Kokkos::fill_random: fence before since no execution space instance "
+      "provided");
   typename ViewType::execution_space exec;
   fill_random(exec, a, g, 0, range);
   exec.fence(
-      "fill_random: fence after since no execution space instance provided");
+      "Kokkos::fill_random: fence after since no execution space instance "
+      "provided");
 }
 
 }  // namespace Kokkos
diff --git a/lib/kokkos/algorithms/src/Kokkos_StdAlgorithms.cppm b/lib/kokkos/algorithms/src/Kokkos_StdAlgorithms.cppm
index 6e8269420e4..560b23da98d 100644
--- a/lib/kokkos/algorithms/src/Kokkos_StdAlgorithms.cppm
+++ b/lib/kokkos/algorithms/src/Kokkos_StdAlgorithms.cppm
@@ -13,17 +13,12 @@ export {
   using ::Kokkos::Experimental::adjacent_find;
   using ::Kokkos::Experimental::all_of;
   using ::Kokkos::Experimental::any_of;
-  using ::Kokkos::Experimental::begin;
-  using ::Kokkos::Experimental::cbegin;
-  using ::Kokkos::Experimental::cend;
   using ::Kokkos::Experimental::copy;
   using ::Kokkos::Experimental::copy_backward;
   using ::Kokkos::Experimental::copy_if;
   using ::Kokkos::Experimental::copy_n;
   using ::Kokkos::Experimental::count;
   using ::Kokkos::Experimental::count_if;
-  using ::Kokkos::Experimental::distance;
-  using ::Kokkos::Experimental::end;
   using ::Kokkos::Experimental::equal;
   using ::Kokkos::Experimental::exclusive_scan;
   using ::Kokkos::Experimental::fill;
diff --git a/lib/kokkos/algorithms/src/Kokkos_StdAlgorithms.hpp b/lib/kokkos/algorithms/src/Kokkos_StdAlgorithms.hpp
index 219ca0a7f2b..51a56d2fdbe 100644
--- a/lib/kokkos/algorithms/src/Kokkos_StdAlgorithms.hpp
+++ b/lib/kokkos/algorithms/src/Kokkos_StdAlgorithms.hpp
@@ -11,13 +11,6 @@
 /// \file Kokkos_StdAlgorithms.hpp
 /// \brief Kokkos counterparts for Standard C++ Library algorithms
 
-#include "std_algorithms/impl/Kokkos_Constraints.hpp"
-#include "std_algorithms/impl/Kokkos_RandomAccessIterator.hpp"
-#include "std_algorithms/Kokkos_BeginEnd.hpp"
-
-// distance
-#include "std_algorithms/Kokkos_Distance.hpp"
-
 // note that we categorize below the headers
 // following the std classification.
 
diff --git a/lib/kokkos/algorithms/src/sorting/Kokkos_SortPublicAPI.hpp b/lib/kokkos/algorithms/src/sorting/Kokkos_SortPublicAPI.hpp
index 1ba9f2873d5..22c4a9eb584 100644
--- a/lib/kokkos/algorithms/src/sorting/Kokkos_SortPublicAPI.hpp
+++ b/lib/kokkos/algorithms/src/sorting/Kokkos_SortPublicAPI.hpp
@@ -5,7 +5,7 @@
 #define KOKKOS_SORT_PUBLIC_API_HPP_
 
 #include "./impl/Kokkos_SortImpl.hpp"
-#include <std_algorithms/Kokkos_BeginEnd.hpp>
+#include <Kokkos_Iterator.hpp>
 #include <Kokkos_Macros.hpp>
 #ifdef KOKKOS_ENABLE_EXPERIMENTAL_CXX20_MODULES
 import kokkos.core;
diff --git a/lib/kokkos/algorithms/src/sorting/impl/Kokkos_SortImpl.hpp b/lib/kokkos/algorithms/src/sorting/impl/Kokkos_SortImpl.hpp
index 71a6a75e360..b9aaf120d41 100644
--- a/lib/kokkos/algorithms/src/sorting/impl/Kokkos_SortImpl.hpp
+++ b/lib/kokkos/algorithms/src/sorting/impl/Kokkos_SortImpl.hpp
@@ -6,7 +6,7 @@
 
 #include "../Kokkos_BinOpsPublicAPI.hpp"
 #include "../Kokkos_BinSortPublicAPI.hpp"
-#include <std_algorithms/Kokkos_BeginEnd.hpp>
+#include <Kokkos_Iterator.hpp>
 #include <std_algorithms/Kokkos_Copy.hpp>
 #include <Kokkos_Macros.hpp>
 #ifdef KOKKOS_ENABLE_EXPERIMENTAL_CXX20_MODULES
diff --git a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_AdjacentDifference.hpp b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_AdjacentDifference.hpp
index cc140ef79e6..dea9f7adaf4 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_AdjacentDifference.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_AdjacentDifference.hpp
@@ -5,7 +5,12 @@
 #define KOKKOS_STD_ALGORITHMS_ADJACENT_DIFFERENCE_HPP
 
 #include "impl/Kokkos_AdjacentDifference.hpp"
-#include "Kokkos_BeginEnd.hpp"
+#include <Kokkos_Macros.hpp>
+#ifdef KOKKOS_ENABLE_EXPERIMENTAL_CXX20_MODULES
+import kokkos.core_impl;
+#else
+#include <Kokkos_Iterator.hpp>
+#endif
 
 namespace Kokkos {
 namespace Experimental {
@@ -96,6 +101,7 @@ auto adjacent_difference(
   namespace KE = ::Kokkos::Experimental;
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(view_from);
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(view_dest);
+  Impl::expect_less_or_equal_extents(view_from, view_dest);
 
   using view_type1  = ::Kokkos::View<DataType1, Properties1...>;
   using view_type2  = ::Kokkos::View<DataType2, Properties2...>;
@@ -121,6 +127,8 @@ auto adjacent_difference(
   namespace KE = ::Kokkos::Experimental;
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(view_from);
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(view_dest);
+  Impl::expect_less_or_equal_extents(view_from, view_dest);
+
   return Impl::adjacent_difference_exespace_impl(
       "Kokkos::adjacent_difference_view_api", ex, KE::cbegin(view_from),
       KE::cend(view_from), KE::begin(view_dest), bin_op);
@@ -137,6 +145,7 @@ auto adjacent_difference(
   namespace KE = ::Kokkos::Experimental;
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(view_from);
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(view_dest);
+  Impl::expect_less_or_equal_extents(view_from, view_dest);
 
   using view_type1  = ::Kokkos::View<DataType1, Properties1...>;
   using view_type2  = ::Kokkos::View<DataType2, Properties2...>;
@@ -163,6 +172,8 @@ auto adjacent_difference(
   namespace KE = ::Kokkos::Experimental;
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(view_from);
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(view_dest);
+  Impl::expect_less_or_equal_extents(view_from, view_dest);
+
   return Impl::adjacent_difference_exespace_impl(
       label, ex, KE::cbegin(view_from), KE::cend(view_from),
       KE::begin(view_dest), bin_op);
@@ -214,6 +225,7 @@ KOKKOS_FUNCTION auto adjacent_difference(
   namespace KE = ::Kokkos::Experimental;
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(view_from);
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(view_dest);
+  Impl::expect_less_or_equal_extents(view_from, view_dest);
 
   using view_type1  = ::Kokkos::View<DataType1, Properties1...>;
   using view_type2  = ::Kokkos::View<DataType2, Properties2...>;
@@ -239,6 +251,8 @@ KOKKOS_FUNCTION auto adjacent_difference(
   namespace KE = ::Kokkos::Experimental;
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(view_from);
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(view_dest);
+  Impl::expect_less_or_equal_extents(view_from, view_dest);
+
   return Impl::adjacent_difference_team_impl(teamHandle, KE::cbegin(view_from),
                                              KE::cend(view_from),
                                              KE::begin(view_dest), bin_op);
diff --git a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_AdjacentFind.hpp b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_AdjacentFind.hpp
index bf0529098d6..37a4d467296 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_AdjacentFind.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_AdjacentFind.hpp
@@ -5,7 +5,12 @@
 #define KOKKOS_STD_ALGORITHMS_ADJACENT_FIND_HPP
 
 #include "impl/Kokkos_AdjacentFind.hpp"
-#include "Kokkos_BeginEnd.hpp"
+#include <Kokkos_Macros.hpp>
+#ifdef KOKKOS_ENABLE_EXPERIMENTAL_CXX20_MODULES
+import kokkos.core_impl;
+#else
+#include <Kokkos_Iterator.hpp>
+#endif
 
 namespace Kokkos {
 namespace Experimental {
diff --git a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_AllOf.hpp b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_AllOf.hpp
index 8466e76dfc4..bc462e32dfd 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_AllOf.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_AllOf.hpp
@@ -5,7 +5,12 @@
 #define KOKKOS_STD_ALGORITHMS_ALL_OF_HPP
 
 #include "impl/Kokkos_AllOfAnyOfNoneOf.hpp"
-#include "Kokkos_BeginEnd.hpp"
+#include <Kokkos_Macros.hpp>
+#ifdef KOKKOS_ENABLE_EXPERIMENTAL_CXX20_MODULES
+import kokkos.core_impl;
+#else
+#include <Kokkos_Iterator.hpp>
+#endif
 
 namespace Kokkos {
 namespace Experimental {
diff --git a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_AnyOf.hpp b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_AnyOf.hpp
index 793fcde0432..4b6a8aed279 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_AnyOf.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_AnyOf.hpp
@@ -5,7 +5,12 @@
 #define KOKKOS_STD_ALGORITHMS_ANY_OF_HPP
 
 #include "impl/Kokkos_AllOfAnyOfNoneOf.hpp"
-#include "Kokkos_BeginEnd.hpp"
+#include <Kokkos_Macros.hpp>
+#ifdef KOKKOS_ENABLE_EXPERIMENTAL_CXX20_MODULES
+import kokkos.core_impl;
+#else
+#include <Kokkos_Iterator.hpp>
+#endif
 
 namespace Kokkos {
 namespace Experimental {
diff --git a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_BeginEnd.hpp b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_BeginEnd.hpp
deleted file mode 100644
index 5a46c291e39..00000000000
--- a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_BeginEnd.hpp
+++ /dev/null
@@ -1,63 +0,0 @@
-// SPDX-License-Identifier: Apache-2.0 WITH LLVM-exception
-// SPDX-FileCopyrightText: Copyright Contributors to the Kokkos project
-
-#ifndef KOKKOS_BEGIN_END_HPP
-#define KOKKOS_BEGIN_END_HPP
-
-#include "impl/Kokkos_RandomAccessIterator.hpp"
-#include "impl/Kokkos_Constraints.hpp"
-
-/// \file Kokkos_BeginEnd.hpp
-/// \brief Kokkos begin, end, cbegin, cend
-
-namespace Kokkos {
-namespace Experimental {
-
-template <class DataType, class... Properties>
-KOKKOS_INLINE_FUNCTION auto begin(
-    const Kokkos::View<DataType, Properties...>& v) {
-  Impl::static_assert_is_admissible_to_kokkos_std_algorithms(v);
-
-  using it_t =
-      Impl::RandomAccessIterator<Kokkos::View<DataType, Properties...>>;
-  return it_t(v);
-}
-
-template <class DataType, class... Properties>
-KOKKOS_INLINE_FUNCTION auto end(
-    const Kokkos::View<DataType, Properties...>& v) {
-  Impl::static_assert_is_admissible_to_kokkos_std_algorithms(v);
-
-  using it_t =
-      Impl::RandomAccessIterator<Kokkos::View<DataType, Properties...>>;
-  return it_t(v, v.extent(0));
-}
-
-template <class DataType, class... Properties>
-KOKKOS_INLINE_FUNCTION auto cbegin(
-    const Kokkos::View<DataType, Properties...>& v) {
-  Impl::static_assert_is_admissible_to_kokkos_std_algorithms(v);
-
-  using ViewConstType =
-      typename Kokkos::View<DataType, Properties...>::const_type;
-  const ViewConstType cv = v;
-  using it_t             = Impl::RandomAccessIterator<ViewConstType>;
-  return it_t(cv);
-}
-
-template <class DataType, class... Properties>
-KOKKOS_INLINE_FUNCTION auto cend(
-    const Kokkos::View<DataType, Properties...>& v) {
-  Impl::static_assert_is_admissible_to_kokkos_std_algorithms(v);
-
-  using ViewConstType =
-      typename Kokkos::View<DataType, Properties...>::const_type;
-  const ViewConstType cv = v;
-  using it_t             = Impl::RandomAccessIterator<ViewConstType>;
-  return it_t(cv, cv.extent(0));
-}
-
-}  // namespace Experimental
-}  // namespace Kokkos
-
-#endif
diff --git a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_Copy.hpp b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_Copy.hpp
index 4bd0cfa66e1..02b1caa365a 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_Copy.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_Copy.hpp
@@ -5,7 +5,7 @@
 #define KOKKOS_STD_ALGORITHMS_COPY_HPP
 
 #include "impl/Kokkos_CopyCopyN.hpp"
-#include "Kokkos_BeginEnd.hpp"
+#include <Kokkos_Iterator.hpp>
 
 namespace Kokkos {
 namespace Experimental {
@@ -40,6 +40,7 @@ auto copy(const ExecutionSpace& ex,
           const ::Kokkos::View<DataType2, Properties2...>& dest) {
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(source);
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(dest);
+  Impl::expect_less_or_equal_extents(source, dest);
 
   namespace KE = ::Kokkos::Experimental;
   return Impl::copy_exespace_impl("Kokkos::copy_view_api_default", ex,
@@ -56,6 +57,7 @@ auto copy(const std::string& label, const ExecutionSpace& ex,
           const ::Kokkos::View<DataType2, Properties2...>& dest) {
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(source);
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(dest);
+  Impl::expect_less_or_equal_extents(source, dest);
 
   namespace KE = ::Kokkos::Experimental;
   return Impl::copy_exespace_impl(label, ex, KE::cbegin(source),
@@ -83,6 +85,7 @@ KOKKOS_FUNCTION auto copy(
     const ::Kokkos::View<DataType2, Properties2...>& dest) {
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(source);
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(dest);
+  Impl::expect_less_or_equal_extents(source, dest);
 
   namespace KE = ::Kokkos::Experimental;
   return Impl::copy_team_impl(teamHandle, KE::cbegin(source), KE::cend(source),
diff --git a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_CopyBackward.hpp b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_CopyBackward.hpp
index c7b55680480..a24757a2d03 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_CopyBackward.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_CopyBackward.hpp
@@ -5,7 +5,7 @@
 #define KOKKOS_STD_ALGORITHMS_COPY_BACKWARD_HPP
 
 #include "impl/Kokkos_CopyBackward.hpp"
-#include "Kokkos_BeginEnd.hpp"
+#include <Kokkos_Iterator.hpp>
 
 namespace Kokkos {
 namespace Experimental {
@@ -40,6 +40,7 @@ auto copy_backward(const ExecutionSpace& ex,
                    const ::Kokkos::View<DataType2, Properties2...>& dest) {
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(source);
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(dest);
+  Impl::expect_less_or_equal_extents(source, dest);
 
   return Impl::copy_backward_exespace_impl(
       "Kokkos::copy_backward_view_api_default", ex, cbegin(source),
@@ -55,6 +56,7 @@ auto copy_backward(const std::string& label, const ExecutionSpace& ex,
                    const ::Kokkos::View<DataType2, Properties2...>& dest) {
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(source);
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(dest);
+  Impl::expect_less_or_equal_extents(source, dest);
 
   return Impl::copy_backward_exespace_impl(label, ex, cbegin(source),
                                            cend(source), end(dest));
@@ -82,6 +84,7 @@ KOKKOS_FUNCTION auto copy_backward(
     const ::Kokkos::View<DataType2, Properties2...>& dest) {
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(source);
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(dest);
+  Impl::expect_less_or_equal_extents(source, dest);
 
   return Impl::copy_backward_team_impl(teamHandle, cbegin(source), cend(source),
                                        end(dest));
diff --git a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_CopyIf.hpp b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_CopyIf.hpp
index 121a06ceb76..bf35eb17b4b 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_CopyIf.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_CopyIf.hpp
@@ -5,7 +5,7 @@
 #define KOKKOS_STD_ALGORITHMS_COPY_IF_HPP
 
 #include "impl/Kokkos_CopyIf.hpp"
-#include "Kokkos_BeginEnd.hpp"
+#include <Kokkos_Iterator.hpp>
 
 namespace Kokkos {
 namespace Experimental {
@@ -45,6 +45,7 @@ auto copy_if(const ExecutionSpace& ex,
              Predicate pred) {
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(source);
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(dest);
+  Impl::expect_less_or_equal_extents(source, dest);
 
   return Impl::copy_if_exespace_impl("Kokkos::copy_if_view_api_default", ex,
                                      cbegin(source), cend(source), begin(dest),
@@ -61,6 +62,7 @@ auto copy_if(const std::string& label, const ExecutionSpace& ex,
              Predicate pred) {
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(source);
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(dest);
+  Impl::expect_less_or_equal_extents(source, dest);
 
   return Impl::copy_if_exespace_impl(label, ex, cbegin(source), cend(source),
                                      begin(dest), std::move(pred));
@@ -88,6 +90,7 @@ KOKKOS_FUNCTION auto copy_if(
     const ::Kokkos::View<DataType2, Properties2...>& dest, Predicate pred) {
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(source);
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(dest);
+  Impl::expect_less_or_equal_extents(source, dest);
 
   return Impl::copy_if_team_impl(teamHandle, cbegin(source), cend(source),
                                  begin(dest), std::move(pred));
diff --git a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_CopyN.hpp b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_CopyN.hpp
index 4a178ee016b..6d319e661e2 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_CopyN.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_CopyN.hpp
@@ -5,7 +5,7 @@
 #define KOKKOS_STD_ALGORITHMS_COPY_N_HPP
 
 #include "impl/Kokkos_CopyCopyN.hpp"
-#include "Kokkos_BeginEnd.hpp"
+#include <Kokkos_Iterator.hpp>
 
 namespace Kokkos {
 namespace Experimental {
@@ -41,6 +41,7 @@ auto copy_n(const ExecutionSpace& ex,
             const ::Kokkos::View<DataType2, Properties2...>& dest) {
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(source);
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(dest);
+  Impl::expect_extents_of_at_least(source, dest, count);
 
   namespace KE = ::Kokkos::Experimental;
   return Impl::copy_n_exespace_impl("Kokkos::copy_n_view_api_default", ex,
@@ -56,6 +57,7 @@ auto copy_n(const std::string& label, const ExecutionSpace& ex,
             const ::Kokkos::View<DataType2, Properties2...>& dest) {
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(source);
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(dest);
+  Impl::expect_extents_of_at_least(source, dest, count);
 
   namespace KE = ::Kokkos::Experimental;
   return Impl::copy_n_exespace_impl(label, ex, KE::cbegin(source), count,
@@ -83,6 +85,7 @@ KOKKOS_FUNCTION auto copy_n(
     const ::Kokkos::View<DataType2, Properties2...>& dest) {
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(source);
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(dest);
+  Impl::expect_extents_of_at_least(source, dest, count);
 
   namespace KE = ::Kokkos::Experimental;
   return Impl::copy_n_team_impl(teamHandle, KE::cbegin(source), count,
diff --git a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_Count.hpp b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_Count.hpp
index d2254ec7026..542f47da10e 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_Count.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_Count.hpp
@@ -5,7 +5,7 @@
 #define KOKKOS_STD_ALGORITHMS_COUNT_HPP
 
 #include "impl/Kokkos_CountCountIf.hpp"
-#include "Kokkos_BeginEnd.hpp"
+#include <Kokkos_Iterator.hpp>
 
 namespace Kokkos {
 namespace Experimental {
diff --git a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_CountIf.hpp b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_CountIf.hpp
index 07ba8333fd5..e4e560e39e6 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_CountIf.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_CountIf.hpp
@@ -5,7 +5,7 @@
 #define KOKKOS_STD_ALGORITHMS_COUNT_IF_HPP
 
 #include "impl/Kokkos_CountCountIf.hpp"
-#include "Kokkos_BeginEnd.hpp"
+#include <Kokkos_Iterator.hpp>
 
 namespace Kokkos {
 namespace Experimental {
diff --git a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_Distance.hpp b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_Distance.hpp
deleted file mode 100644
index bc3a25dcfd5..00000000000
--- a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_Distance.hpp
+++ /dev/null
@@ -1,28 +0,0 @@
-// SPDX-License-Identifier: Apache-2.0 WITH LLVM-exception
-// SPDX-FileCopyrightText: Copyright Contributors to the Kokkos project
-
-#ifndef KOKKOS_STD_ALGORITHMS_DISTANCE_HPP
-#define KOKKOS_STD_ALGORITHMS_DISTANCE_HPP
-
-#include "impl/Kokkos_Constraints.hpp"
-#include "impl/Kokkos_RandomAccessIterator.hpp"
-
-namespace Kokkos {
-namespace Experimental {
-
-template <class IteratorType>
-KOKKOS_INLINE_FUNCTION constexpr typename IteratorType::difference_type
-distance(IteratorType first, IteratorType last) {
-  static_assert(
-      ::Kokkos::Experimental::Impl::are_random_access_iterators<
-          IteratorType>::value,
-      "Kokkos::Experimental::distance: only implemented for random access "
-      "iterators.");
-
-  return last - first;
-}
-
-}  // namespace Experimental
-}  // namespace Kokkos
-
-#endif
diff --git a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_Equal.hpp b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_Equal.hpp
index e32b05cb0ee..a96fef10c01 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_Equal.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_Equal.hpp
@@ -5,7 +5,7 @@
 #define KOKKOS_STD_ALGORITHMS_EQUAL_HPP
 
 #include "impl/Kokkos_Equal.hpp"
-#include "Kokkos_BeginEnd.hpp"
+#include <Kokkos_Iterator.hpp>
 
 namespace Kokkos {
 namespace Experimental {
@@ -71,6 +71,10 @@ bool equal(const ExecutionSpace& ex,
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(view1);
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(view2);
 
+  if (!Impl::have_equal_extents(view1, view2)) {
+    return false;
+  }
+
   namespace KE = ::Kokkos::Experimental;
   return Impl::equal_exespace_impl("Kokkos::equal_view_api_default", ex,
                                    KE::cbegin(view1), KE::cend(view1),
@@ -87,6 +91,10 @@ bool equal(const std::string& label, const ExecutionSpace& ex,
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(view1);
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(view2);
 
+  if (!Impl::have_equal_extents(view1, view2)) {
+    return false;
+  }
+
   namespace KE = ::Kokkos::Experimental;
   return Impl::equal_exespace_impl(label, ex, KE::cbegin(view1),
                                    KE::cend(view1), KE::cbegin(view2));
@@ -103,6 +111,10 @@ bool equal(const ExecutionSpace& ex,
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(view1);
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(view2);
 
+  if (!Impl::have_equal_extents(view1, view2)) {
+    return false;
+  }
+
   namespace KE = ::Kokkos::Experimental;
   return Impl::equal_exespace_impl("Kokkos::equal_view_api_default", ex,
                                    KE::cbegin(view1), KE::cend(view1),
@@ -120,6 +132,10 @@ bool equal(const std::string& label, const ExecutionSpace& ex,
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(view1);
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(view2);
 
+  if (!Impl::have_equal_extents(view1, view2)) {
+    return false;
+  }
+
   namespace KE = ::Kokkos::Experimental;
   return Impl::equal_exespace_impl(label, ex, KE::cbegin(view1),
                                    KE::cend(view1), KE::cbegin(view2),
@@ -218,6 +234,10 @@ KOKKOS_FUNCTION bool equal(
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(view1);
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(view2);
 
+  if (!Impl::have_equal_extents(view1, view2)) {
+    return false;
+  }
+
   namespace KE = ::Kokkos::Experimental;
   return Impl::equal_team_impl(teamHandle, KE::cbegin(view1), KE::cend(view1),
                                KE::cbegin(view2));
@@ -235,6 +255,10 @@ KOKKOS_FUNCTION bool equal(
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(view1);
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(view2);
 
+  if (!Impl::have_equal_extents(view1, view2)) {
+    return false;
+  }
+
   namespace KE = ::Kokkos::Experimental;
   return Impl::equal_team_impl(teamHandle, KE::cbegin(view1), KE::cend(view1),
                                KE::cbegin(view2), std::move(predicate));
diff --git a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_ExclusiveScan.hpp b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_ExclusiveScan.hpp
index b942c9ac2b7..77823fa9709 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_ExclusiveScan.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_ExclusiveScan.hpp
@@ -5,7 +5,7 @@
 #define KOKKOS_STD_ALGORITHMS_EXCLUSIVE_SCAN_HPP
 
 #include "impl/Kokkos_ExclusiveScan.hpp"
-#include "Kokkos_BeginEnd.hpp"
+#include <Kokkos_Iterator.hpp>
 
 namespace Kokkos {
 namespace Experimental {
@@ -67,6 +67,7 @@ auto exclusive_scan(const ExecutionSpace& ex,
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(view_dest);
   static_assert(std::is_move_constructible_v<ValueType>,
                 "ValueType must be move constructible.");
+  Impl::expect_less_or_equal_extents(view_from, view_dest);
   using binary_op = Impl::StdExclusiveScanDefaultJoinFunctor<ValueType>;
 
   namespace KE = ::Kokkos::Experimental;
@@ -88,6 +89,7 @@ auto exclusive_scan(const std::string& label, const ExecutionSpace& ex,
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(view_dest);
   static_assert(std::is_move_constructible_v<ValueType>,
                 "ValueType must be move constructible.");
+  Impl::expect_less_or_equal_extents(view_from, view_dest);
   using binary_op = Impl::StdExclusiveScanDefaultJoinFunctor<ValueType>;
 
   namespace KE = ::Kokkos::Experimental;
@@ -148,6 +150,8 @@ auto exclusive_scan(const ExecutionSpace& ex,
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(view_dest);
   static_assert(std::is_move_constructible_v<ValueType>,
                 "ValueType must be move constructible.");
+
+  Impl::expect_less_or_equal_extents(view_from, view_dest);
   namespace KE = ::Kokkos::Experimental;
   return Impl::exclusive_scan_exespace_impl(
       "Kokkos::exclusive_scan_custom_functors_view_api", ex,
@@ -168,6 +172,8 @@ auto exclusive_scan(const std::string& label, const ExecutionSpace& ex,
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(view_dest);
   static_assert(std::is_move_constructible_v<ValueType>,
                 "ValueType must be move constructible.");
+
+  Impl::expect_less_or_equal_extents(view_from, view_dest);
   namespace KE = ::Kokkos::Experimental;
   return Impl::exclusive_scan_exespace_impl(
       label, ex, KE::cbegin(view_from), KE::cend(view_from),
@@ -209,6 +215,8 @@ KOKKOS_FUNCTION auto exclusive_scan(
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(view_dest);
   static_assert(std::is_move_constructible_v<ValueType>,
                 "ValueType must be move constructible.");
+
+  Impl::expect_less_or_equal_extents(view_from, view_dest);
   namespace KE = ::Kokkos::Experimental;
   return Impl::exclusive_scan_default_op_team_impl(
       teamHandle, KE::cbegin(view_from), KE::cend(view_from),
@@ -246,6 +254,8 @@ KOKKOS_FUNCTION auto exclusive_scan(
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(view_dest);
   static_assert(std::is_move_constructible_v<ValueType>,
                 "ValueType must be move constructible.");
+
+  Impl::expect_less_or_equal_extents(view_from, view_dest);
   namespace KE = ::Kokkos::Experimental;
   return Impl::exclusive_scan_custom_op_team_impl(
       teamHandle, KE::cbegin(view_from), KE::cend(view_from),
diff --git a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_Fill.hpp b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_Fill.hpp
index 4ad4cabd373..2886387073a 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_Fill.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_Fill.hpp
@@ -5,7 +5,7 @@
 #define KOKKOS_STD_ALGORITHMS_FILL_HPP
 
 #include "impl/Kokkos_FillFillN.hpp"
-#include "Kokkos_BeginEnd.hpp"
+#include <Kokkos_Iterator.hpp>
 
 namespace Kokkos {
 namespace Experimental {
diff --git a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_FillN.hpp b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_FillN.hpp
index abb0ae8bbaa..d3da66ff986 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_FillN.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_FillN.hpp
@@ -5,7 +5,7 @@
 #define KOKKOS_STD_ALGORITHMS_FILL_N_HPP
 
 #include "impl/Kokkos_FillFillN.hpp"
-#include "Kokkos_BeginEnd.hpp"
+#include <Kokkos_Iterator.hpp>
 
 namespace Kokkos {
 namespace Experimental {
diff --git a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_Find.hpp b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_Find.hpp
index f0882682fe6..5df77e94569 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_Find.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_Find.hpp
@@ -5,7 +5,7 @@
 #define KOKKOS_STD_ALGORITHMS_FIND_HPP
 
 #include "impl/Kokkos_FindIfOrNot.hpp"
-#include "Kokkos_BeginEnd.hpp"
+#include <Kokkos_Iterator.hpp>
 
 namespace Kokkos {
 namespace Experimental {
diff --git a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_FindEnd.hpp b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_FindEnd.hpp
index cf31b3e0ba5..96a290ffc37 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_FindEnd.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_FindEnd.hpp
@@ -6,7 +6,7 @@
 
 #include "impl/Kokkos_FindEnd.hpp"
 #include "Kokkos_Equal.hpp"
-#include "Kokkos_BeginEnd.hpp"
+#include <Kokkos_Iterator.hpp>
 
 namespace Kokkos {
 namespace Experimental {
@@ -45,6 +45,8 @@ auto find_end(const ExecutionSpace& ex,
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(view);
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(s_view);
 
+  Impl::expect_less_or_equal_extents(s_view, view);
+
   namespace KE = ::Kokkos::Experimental;
   return Impl::find_end_exespace_impl("Kokkos::find_end_view_api_default", ex,
                                       KE::begin(view), KE::end(view),
@@ -61,6 +63,8 @@ auto find_end(const std::string& label, const ExecutionSpace& ex,
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(view);
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(s_view);
 
+  Impl::expect_less_or_equal_extents(s_view, view);
+
   namespace KE = ::Kokkos::Experimental;
   return Impl::find_end_exespace_impl(label, ex, KE::begin(view), KE::end(view),
                                       KE::begin(s_view), KE::end(s_view));
@@ -101,6 +105,8 @@ auto find_end(const ExecutionSpace& ex,
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(view);
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(s_view);
 
+  Impl::expect_less_or_equal_extents(s_view, view);
+
   namespace KE = ::Kokkos::Experimental;
   return Impl::find_end_exespace_impl("Kokkos::find_end_view_api_default", ex,
                                       KE::begin(view), KE::end(view),
@@ -118,6 +124,8 @@ auto find_end(const std::string& label, const ExecutionSpace& ex,
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(view);
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(s_view);
 
+  Impl::expect_less_or_equal_extents(s_view, view);
+
   namespace KE = ::Kokkos::Experimental;
   return Impl::find_end_exespace_impl(label, ex, KE::begin(view), KE::end(view),
                                       KE::begin(s_view), KE::end(s_view), pred);
@@ -150,6 +158,8 @@ KOKKOS_FUNCTION auto find_end(
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(view);
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(s_view);
 
+  Impl::expect_less_or_equal_extents(s_view, view);
+
   namespace KE = ::Kokkos::Experimental;
   return Impl::find_end_team_impl(teamHandle, KE::begin(view), KE::end(view),
                                   KE::begin(s_view), KE::end(s_view));
@@ -181,6 +191,8 @@ KOKKOS_FUNCTION auto find_end(
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(view);
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(s_view);
 
+  Impl::expect_less_or_equal_extents(s_view, view);
+
   namespace KE = ::Kokkos::Experimental;
   return Impl::find_end_team_impl(teamHandle, KE::begin(view), KE::end(view),
                                   KE::begin(s_view), KE::end(s_view), pred);
diff --git a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_FindFirstOf.hpp b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_FindFirstOf.hpp
index 2e44ee26590..007321cea6f 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_FindFirstOf.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_FindFirstOf.hpp
@@ -5,7 +5,7 @@
 #define KOKKOS_STD_ALGORITHMS_FIND_FIRST_OF_HPP
 
 #include "impl/Kokkos_FindFirstOf.hpp"
-#include "Kokkos_BeginEnd.hpp"
+#include <Kokkos_Iterator.hpp>
 
 namespace Kokkos {
 namespace Experimental {
diff --git a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_FindIf.hpp b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_FindIf.hpp
index 0124d2bb5d1..50499d996c5 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_FindIf.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_FindIf.hpp
@@ -5,7 +5,7 @@
 #define KOKKOS_STD_ALGORITHMS_FIND_IF_HPP
 
 #include "impl/Kokkos_FindIfOrNot.hpp"
-#include "Kokkos_BeginEnd.hpp"
+#include <Kokkos_Iterator.hpp>
 
 namespace Kokkos {
 namespace Experimental {
diff --git a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_FindIfNot.hpp b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_FindIfNot.hpp
index bde0f9424b1..b8771feeacc 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_FindIfNot.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_FindIfNot.hpp
@@ -5,7 +5,7 @@
 #define KOKKOS_STD_ALGORITHMS_FIND_IF_NOT_HPP
 
 #include "impl/Kokkos_FindIfOrNot.hpp"
-#include "Kokkos_BeginEnd.hpp"
+#include <Kokkos_Iterator.hpp>
 
 namespace Kokkos {
 namespace Experimental {
diff --git a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_ForEach.hpp b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_ForEach.hpp
index f9d348069b6..912bf6b7bc9 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_ForEach.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_ForEach.hpp
@@ -5,7 +5,7 @@
 #define KOKKOS_STD_ALGORITHMS_FOR_EACH_HPP
 
 #include "impl/Kokkos_ForEachForEachN.hpp"
-#include "Kokkos_BeginEnd.hpp"
+#include <Kokkos_Iterator.hpp>
 
 namespace Kokkos {
 namespace Experimental {
diff --git a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_ForEachN.hpp b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_ForEachN.hpp
index 99a5e9b8e75..2c70587a8ff 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_ForEachN.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_ForEachN.hpp
@@ -5,7 +5,7 @@
 #define KOKKOS_STD_ALGORITHMS_FOR_EACH_N_HPP
 
 #include "impl/Kokkos_ForEachForEachN.hpp"
-#include "Kokkos_BeginEnd.hpp"
+#include <Kokkos_Iterator.hpp>
 
 namespace Kokkos {
 namespace Experimental {
diff --git a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_Generate.hpp b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_Generate.hpp
index 7ad062930e4..833dffc7446 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_Generate.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_Generate.hpp
@@ -5,7 +5,7 @@
 #define KOKKOS_STD_ALGORITHMS_GENERATE_HPP
 
 #include "impl/Kokkos_GenerateGenerateN.hpp"
-#include "Kokkos_BeginEnd.hpp"
+#include <Kokkos_Iterator.hpp>
 
 namespace Kokkos {
 namespace Experimental {
diff --git a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_GenerateN.hpp b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_GenerateN.hpp
index 17c48f336f0..7731f5ef40e 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_GenerateN.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_GenerateN.hpp
@@ -5,7 +5,7 @@
 #define KOKKOS_STD_ALGORITHMS_GENERATE_N_HPP
 
 #include "impl/Kokkos_GenerateGenerateN.hpp"
-#include "Kokkos_BeginEnd.hpp"
+#include <Kokkos_Iterator.hpp>
 
 namespace Kokkos {
 namespace Experimental {
diff --git a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_InclusiveScan.hpp b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_InclusiveScan.hpp
index 4bbda929b4e..69830bd9ea8 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_InclusiveScan.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_InclusiveScan.hpp
@@ -5,7 +5,12 @@
 #define KOKKOS_STD_ALGORITHMS_INCLUSIVE_SCAN_HPP
 
 #include "impl/Kokkos_InclusiveScan.hpp"
-#include "Kokkos_BeginEnd.hpp"
+#include <Kokkos_Macros.hpp>
+#ifdef KOKKOS_ENABLE_EXPERIMENTAL_CXX20_MODULES
+import kokkos.core_impl;
+#else
+#include <Kokkos_Iterator.hpp>
+#endif
 
 namespace Kokkos {
 namespace Experimental {
@@ -55,6 +60,8 @@ auto inclusive_scan(
     const ::Kokkos::View<DataType2, Properties2...>& view_dest) {
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(view_from);
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(view_dest);
+  Impl::expect_less_or_equal_extents(view_from, view_dest);
+
   namespace KE = ::Kokkos::Experimental;
   return Impl::inclusive_scan_default_op_exespace_impl(
       "Kokkos::inclusive_scan_default_functors_view_api", ex,
@@ -71,6 +78,8 @@ auto inclusive_scan(
     const ::Kokkos::View<DataType2, Properties2...>& view_dest) {
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(view_from);
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(view_dest);
+  Impl::expect_less_or_equal_extents(view_from, view_dest);
+
   namespace KE = ::Kokkos::Experimental;
   return Impl::inclusive_scan_default_op_exespace_impl(
       label, ex, KE::cbegin(view_from), KE::cend(view_from),
@@ -117,6 +126,8 @@ auto inclusive_scan(const ExecutionSpace& ex,
                     BinaryOp binary_op) {
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(view_from);
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(view_dest);
+  Impl::expect_less_or_equal_extents(view_from, view_dest);
+
   namespace KE = ::Kokkos::Experimental;
   return Impl::inclusive_scan_custom_binary_op_exespace_impl(
       "Kokkos::inclusive_scan_custom_functors_view_api", ex,
@@ -134,6 +145,8 @@ auto inclusive_scan(const std::string& label, const ExecutionSpace& ex,
                     BinaryOp binary_op) {
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(view_from);
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(view_dest);
+  Impl::expect_less_or_equal_extents(view_from, view_dest);
+
   namespace KE = ::Kokkos::Experimental;
   return Impl::inclusive_scan_custom_binary_op_exespace_impl(
       label, ex, KE::cbegin(view_from), KE::cend(view_from),
@@ -192,6 +205,7 @@ auto inclusive_scan(const ExecutionSpace& ex,
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(view_dest);
   static_assert(std::is_move_constructible_v<ValueType>,
                 "ValueType must be move constructible.");
+  Impl::expect_less_or_equal_extents(view_from, view_dest);
 
   namespace KE = ::Kokkos::Experimental;
   return Impl::inclusive_scan_custom_binary_op_exespace_impl(
@@ -213,6 +227,7 @@ auto inclusive_scan(const std::string& label, const ExecutionSpace& ex,
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(view_dest);
   static_assert(std::is_move_constructible_v<ValueType>,
                 "ValueType must be move constructible.");
+  Impl::expect_less_or_equal_extents(view_from, view_dest);
 
   namespace KE = ::Kokkos::Experimental;
   return Impl::inclusive_scan_custom_binary_op_exespace_impl(
@@ -249,6 +264,8 @@ KOKKOS_FUNCTION auto inclusive_scan(
     const ::Kokkos::View<DataType2, Properties2...>& view_dest) {
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(view_from);
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(view_dest);
+  Impl::expect_less_or_equal_extents(view_from, view_dest);
+
   namespace KE = ::Kokkos::Experimental;
   return Impl::inclusive_scan_default_op_team_impl(
       teamHandle, KE::cbegin(view_from), KE::cend(view_from),
@@ -279,6 +296,8 @@ KOKKOS_FUNCTION auto inclusive_scan(
     BinaryOp binary_op) {
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(view_from);
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(view_dest);
+  Impl::expect_less_or_equal_extents(view_from, view_dest);
+
   namespace KE = ::Kokkos::Experimental;
   return Impl::inclusive_scan_custom_binary_op_team_impl(
       teamHandle, KE::cbegin(view_from), KE::cend(view_from),
@@ -316,6 +335,7 @@ KOKKOS_FUNCTION auto inclusive_scan(
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(view_dest);
   static_assert(std::is_move_constructible_v<ValueType>,
                 "ValueType must be move constructible.");
+  Impl::expect_less_or_equal_extents(view_from, view_dest);
 
   namespace KE = ::Kokkos::Experimental;
   return Impl::inclusive_scan_custom_binary_op_team_impl(
diff --git a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_IsPartitioned.hpp b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_IsPartitioned.hpp
index 10a0e13906a..bd590aa33d3 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_IsPartitioned.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_IsPartitioned.hpp
@@ -5,7 +5,7 @@
 #define KOKKOS_STD_ALGORITHMS_IS_PARTITIONED_HPP
 
 #include "impl/Kokkos_IsPartitioned.hpp"
-#include "Kokkos_BeginEnd.hpp"
+#include <Kokkos_Iterator.hpp>
 
 namespace Kokkos {
 namespace Experimental {
diff --git a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_IsSorted.hpp b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_IsSorted.hpp
index 9e7fb5ea5bb..e2ab259a198 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_IsSorted.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_IsSorted.hpp
@@ -5,7 +5,7 @@
 #define KOKKOS_STD_ALGORITHMS_IS_SORTED_HPP
 
 #include "impl/Kokkos_IsSorted.hpp"
-#include "Kokkos_BeginEnd.hpp"
+#include <Kokkos_Iterator.hpp>
 
 namespace Kokkos {
 namespace Experimental {
diff --git a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_IsSortedUntil.hpp b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_IsSortedUntil.hpp
index 3e17e6f9dc8..0a2eec6ce95 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_IsSortedUntil.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_IsSortedUntil.hpp
@@ -5,7 +5,7 @@
 #define KOKKOS_STD_ALGORITHMS_IS_SORTED_UNTIL_HPP
 
 #include "impl/Kokkos_IsSortedUntil.hpp"
-#include "Kokkos_BeginEnd.hpp"
+#include <Kokkos_Iterator.hpp>
 
 namespace Kokkos {
 namespace Experimental {
diff --git a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_IterSwap.hpp b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_IterSwap.hpp
index 5e1bb130157..bcf0bce206f 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_IterSwap.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_IterSwap.hpp
@@ -11,6 +11,8 @@ import kokkos.core;
 #include <Kokkos_Core.hpp>
 #endif
 #include "impl/Kokkos_Constraints.hpp"
+#include "Kokkos_Swap.hpp"
+#include <Kokkos_Iterator.hpp>
 
 namespace Kokkos {
 namespace Experimental {
diff --git a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_LexicographicalCompare.hpp b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_LexicographicalCompare.hpp
index 6932e4743f9..4937c92d1db 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_LexicographicalCompare.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_LexicographicalCompare.hpp
@@ -5,7 +5,7 @@
 #define KOKKOS_STD_ALGORITHMS_LEXICOGRAPHICAL_COMPARE_HPP
 
 #include "impl/Kokkos_LexicographicalCompare.hpp"
-#include "Kokkos_BeginEnd.hpp"
+#include <Kokkos_Iterator.hpp>
 
 namespace Kokkos {
 namespace Experimental {
diff --git a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_MaxElement.hpp b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_MaxElement.hpp
index 1b79e66ea61..ff290a615bb 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_MaxElement.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_MaxElement.hpp
@@ -5,7 +5,7 @@
 #define KOKKOS_STD_ALGORITHMS_MAX_ELEMENT_HPP
 
 #include "impl/Kokkos_MinMaxMinmaxElement.hpp"
-#include "Kokkos_BeginEnd.hpp"
+#include <Kokkos_Iterator.hpp>
 
 namespace Kokkos {
 namespace Experimental {
diff --git a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_MinElement.hpp b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_MinElement.hpp
index 7f7e7573c8b..f74e24f28ed 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_MinElement.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_MinElement.hpp
@@ -5,7 +5,7 @@
 #define KOKKOS_STD_ALGORITHMS_MIN_ELEMENT_HPP
 
 #include "impl/Kokkos_MinMaxMinmaxElement.hpp"
-#include "Kokkos_BeginEnd.hpp"
+#include <Kokkos_Iterator.hpp>
 
 namespace Kokkos {
 namespace Experimental {
diff --git a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_MinMaxElement.hpp b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_MinMaxElement.hpp
index 29a961df6b9..7c3d879c1fd 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_MinMaxElement.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_MinMaxElement.hpp
@@ -5,7 +5,7 @@
 #define KOKKOS_STD_ALGORITHMS_MINMAX_ELEMENT_HPP
 
 #include "impl/Kokkos_MinMaxMinmaxElement.hpp"
-#include "Kokkos_BeginEnd.hpp"
+#include <Kokkos_Iterator.hpp>
 
 namespace Kokkos {
 namespace Experimental {
diff --git a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_Mismatch.hpp b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_Mismatch.hpp
index f2ede075d9c..b298ace905b 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_Mismatch.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_Mismatch.hpp
@@ -5,7 +5,7 @@
 #define KOKKOS_STD_ALGORITHMS_MISMATCH_HPP
 
 #include "impl/Kokkos_Mismatch.hpp"
-#include "Kokkos_BeginEnd.hpp"
+#include <Kokkos_Iterator.hpp>
 
 namespace Kokkos {
 namespace Experimental {
diff --git a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_Move.hpp b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_Move.hpp
index e1f81c53024..fb919b83a86 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_Move.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_Move.hpp
@@ -5,7 +5,7 @@
 #define KOKKOS_STD_ALGORITHMS_MOVE_HPP
 
 #include "impl/Kokkos_Move.hpp"
-#include "Kokkos_BeginEnd.hpp"
+#include <Kokkos_Iterator.hpp>
 
 namespace Kokkos {
 namespace Experimental {
@@ -40,6 +40,7 @@ auto move(const ExecutionSpace& ex,
           const ::Kokkos::View<DataType2, Properties2...>& dest) {
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(source);
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(dest);
+  Impl::expect_less_or_equal_extents(source, dest);
 
   return Impl::move_exespace_impl("Kokkos::move_view_api_default", ex,
                                   begin(source), end(source), begin(dest));
@@ -54,6 +55,7 @@ auto move(const std::string& label, const ExecutionSpace& ex,
           const ::Kokkos::View<DataType2, Properties2...>& dest) {
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(source);
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(dest);
+  Impl::expect_less_or_equal_extents(source, dest);
 
   return Impl::move_exespace_impl(label, ex, begin(source), end(source),
                                   begin(dest));
@@ -82,6 +84,7 @@ KOKKOS_FUNCTION auto move(
     const ::Kokkos::View<DataType2, Properties2...>& dest) {
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(source);
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(dest);
+  Impl::expect_less_or_equal_extents(source, dest);
 
   return Impl::move_team_impl(teamHandle, begin(source), end(source),
                               begin(dest));
diff --git a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_MoveBackward.hpp b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_MoveBackward.hpp
index f184d6d459e..e00a2dcbb2d 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_MoveBackward.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_MoveBackward.hpp
@@ -5,7 +5,7 @@
 #define KOKKOS_STD_ALGORITHMS_MOVE_BACKWARD_HPP
 
 #include "impl/Kokkos_MoveBackward.hpp"
-#include "Kokkos_BeginEnd.hpp"
+#include <Kokkos_Iterator.hpp>
 
 namespace Kokkos {
 namespace Experimental {
diff --git a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_NoneOf.hpp b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_NoneOf.hpp
index e1e54a69c4e..f1f5729bb18 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_NoneOf.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_NoneOf.hpp
@@ -5,7 +5,12 @@
 #define KOKKOS_STD_ALGORITHMS_NONE_OF_HPP
 
 #include "impl/Kokkos_AllOfAnyOfNoneOf.hpp"
-#include "Kokkos_BeginEnd.hpp"
+#include <Kokkos_Macros.hpp>
+#ifdef KOKKOS_ENABLE_EXPERIMENTAL_CXX20_MODULES
+import kokkos.core_impl;
+#else
+#include <Kokkos_Iterator.hpp>
+#endif
 
 namespace Kokkos {
 namespace Experimental {
diff --git a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_PartitionCopy.hpp b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_PartitionCopy.hpp
index 2dc855b1e93..efd779f24c5 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_PartitionCopy.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_PartitionCopy.hpp
@@ -5,7 +5,8 @@
 #define KOKKOS_STD_ALGORITHMS_PARTITION_COPY_HPP
 
 #include "impl/Kokkos_PartitionCopy.hpp"
-#include "Kokkos_BeginEnd.hpp"
+#include "impl/Kokkos_Constraints.hpp"
+#include <Kokkos_Iterator.hpp>
 
 namespace Kokkos {
 namespace Experimental {
@@ -53,6 +54,9 @@ auto partition_copy(
     const ::Kokkos::View<DataType2, Properties2...>& view_dest_true,
     const ::Kokkos::View<DataType3, Properties3...>& view_dest_false,
     PredicateType p) {
+  Impl::expect_less_or_equal_extents(view_from, view_dest_true);
+  Impl::expect_less_or_equal_extents(view_from, view_dest_false);
+
   return Impl::partition_copy_exespace_impl(
       "Kokkos::partition_copy_view_api_default", ex, cbegin(view_from),
       cend(view_from), begin(view_dest_true), begin(view_dest_false),
@@ -70,6 +74,9 @@ auto partition_copy(
     const ::Kokkos::View<DataType2, Properties2...>& view_dest_true,
     const ::Kokkos::View<DataType3, Properties3...>& view_dest_false,
     PredicateType p) {
+  Impl::expect_less_or_equal_extents(view_from, view_dest_true);
+  Impl::expect_less_or_equal_extents(view_from, view_dest_false);
+
   return Impl::partition_copy_exespace_impl(
       label, ex, cbegin(view_from), cend(view_from), begin(view_dest_true),
       begin(view_dest_false), std::move(p));
@@ -104,6 +111,9 @@ KOKKOS_FUNCTION auto partition_copy(
     const ::Kokkos::View<DataType2, Properties2...>& view_dest_true,
     const ::Kokkos::View<DataType3, Properties3...>& view_dest_false,
     PredicateType p) {
+  Impl::expect_less_or_equal_extents(view_from, view_dest_true);
+  Impl::expect_less_or_equal_extents(view_from, view_dest_false);
+
   return Impl::partition_copy_team_impl(teamHandle, cbegin(view_from),
                                         cend(view_from), begin(view_dest_true),
                                         begin(view_dest_false), std::move(p));
diff --git a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_PartitionPoint.hpp b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_PartitionPoint.hpp
index 5f7b15be9b6..c7f66fab523 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_PartitionPoint.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_PartitionPoint.hpp
@@ -5,7 +5,7 @@
 #define KOKKOS_STD_ALGORITHMS_PARTITION_POINT_HPP
 
 #include "impl/Kokkos_PartitionPoint.hpp"
-#include "Kokkos_BeginEnd.hpp"
+#include <Kokkos_Iterator.hpp>
 
 namespace Kokkos {
 namespace Experimental {
diff --git a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_Reduce.hpp b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_Reduce.hpp
index d4c4804501e..14f054371c7 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_Reduce.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_Reduce.hpp
@@ -5,7 +5,7 @@
 #define KOKKOS_STD_ALGORITHMS_REDUCE_HPP
 
 #include "impl/Kokkos_Reduce.hpp"
-#include "Kokkos_BeginEnd.hpp"
+#include <Kokkos_Iterator.hpp>
 
 namespace Kokkos {
 namespace Experimental {
diff --git a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_Remove.hpp b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_Remove.hpp
index 0c907064998..3f5006a2a0f 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_Remove.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_Remove.hpp
@@ -5,7 +5,7 @@
 #define KOKKOS_STD_ALGORITHMS_REMOVE_HPP
 
 #include "impl/Kokkos_RemoveAllVariants.hpp"
-#include "Kokkos_BeginEnd.hpp"
+#include <Kokkos_Iterator.hpp>
 
 namespace Kokkos {
 namespace Experimental {
diff --git a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_RemoveCopy.hpp b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_RemoveCopy.hpp
index 69ec297311b..9343776d6bc 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_RemoveCopy.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_RemoveCopy.hpp
@@ -5,7 +5,7 @@
 #define KOKKOS_STD_ALGORITHMS_REMOVE_COPY_HPP
 
 #include "impl/Kokkos_RemoveAllVariants.hpp"
-#include "Kokkos_BeginEnd.hpp"
+#include <Kokkos_Iterator.hpp>
 
 namespace Kokkos {
 namespace Experimental {
@@ -46,6 +46,7 @@ auto remove_copy(const ExecutionSpace& ex,
                  const ValueType& value) {
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(view_from);
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(view_dest);
+  Impl::expect_less_or_equal_extents(view_from, view_dest);
 
   return Impl::remove_copy_exespace_impl(
       "Kokkos::remove_copy_iterator_api_default", ex,
@@ -64,6 +65,7 @@ auto remove_copy(const std::string& label, const ExecutionSpace& ex,
                  const ValueType& value) {
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(view_from);
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(view_dest);
+  Impl::expect_less_or_equal_extents(view_from, view_dest);
 
   return Impl::remove_copy_exespace_impl(
       label, ex, ::Kokkos::Experimental::cbegin(view_from),
@@ -98,6 +100,7 @@ KOKKOS_FUNCTION auto remove_copy(
     const ValueType& value) {
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(view_from);
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(view_dest);
+  Impl::expect_less_or_equal_extents(view_from, view_dest);
 
   return Impl::remove_copy_team_impl(
       teamHandle, ::Kokkos::Experimental::cbegin(view_from),
diff --git a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_RemoveCopyIf.hpp b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_RemoveCopyIf.hpp
index bf96c5b9ecb..77a1642f496 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_RemoveCopyIf.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_RemoveCopyIf.hpp
@@ -5,7 +5,7 @@
 #define KOKKOS_STD_ALGORITHMS_REMOVE_COPY_IF_HPP
 
 #include "impl/Kokkos_RemoveAllVariants.hpp"
-#include "Kokkos_BeginEnd.hpp"
+#include <Kokkos_Iterator.hpp>
 
 namespace Kokkos {
 namespace Experimental {
@@ -49,6 +49,7 @@ auto remove_copy_if(const ExecutionSpace& ex,
                     const UnaryPredicate& pred) {
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(view_from);
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(view_dest);
+  Impl::expect_less_or_equal_extents(view_from, view_dest);
 
   return Impl::remove_copy_if_exespace_impl(
       "Kokkos::remove_copy_if_iterator_api_default", ex,
@@ -67,6 +68,7 @@ auto remove_copy_if(const std::string& label, const ExecutionSpace& ex,
                     const UnaryPredicate& pred) {
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(view_from);
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(view_dest);
+  Impl::expect_less_or_equal_extents(view_from, view_dest);
 
   return Impl::remove_copy_if_exespace_impl(
       label, ex, ::Kokkos::Experimental::cbegin(view_from),
@@ -101,6 +103,7 @@ KOKKOS_FUNCTION auto remove_copy_if(
     const UnaryPredicate& pred) {
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(view_from);
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(view_dest);
+  Impl::expect_less_or_equal_extents(view_from, view_dest);
 
   return Impl::remove_copy_if_team_impl(
       teamHandle, ::Kokkos::Experimental::cbegin(view_from),
diff --git a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_RemoveIf.hpp b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_RemoveIf.hpp
index ac3a1f6aea9..ead738d887f 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_RemoveIf.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_RemoveIf.hpp
@@ -5,7 +5,7 @@
 #define KOKKOS_STD_ALGORITHMS_REMOVE_IF_HPP
 
 #include "impl/Kokkos_RemoveAllVariants.hpp"
-#include "Kokkos_BeginEnd.hpp"
+#include <Kokkos_Iterator.hpp>
 
 namespace Kokkos {
 namespace Experimental {
diff --git a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_Replace.hpp b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_Replace.hpp
index 1511a5cf23a..5eedf98f401 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_Replace.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_Replace.hpp
@@ -5,7 +5,7 @@
 #define KOKKOS_STD_ALGORITHMS_REPLACE_HPP
 
 #include "impl/Kokkos_Replace.hpp"
-#include "Kokkos_BeginEnd.hpp"
+#include <Kokkos_Iterator.hpp>
 
 namespace Kokkos {
 namespace Experimental {
diff --git a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_ReplaceCopy.hpp b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_ReplaceCopy.hpp
index 5ebf57fd0b3..8272e1857e7 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_ReplaceCopy.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_ReplaceCopy.hpp
@@ -5,7 +5,7 @@
 #define KOKKOS_STD_ALGORITHMS_REPLACE_COPY_HPP
 
 #include "impl/Kokkos_ReplaceCopy.hpp"
-#include "Kokkos_BeginEnd.hpp"
+#include <Kokkos_Iterator.hpp>
 
 namespace Kokkos {
 namespace Experimental {
@@ -49,6 +49,8 @@ auto replace_copy(const ExecutionSpace& ex,
                   const ValueType& old_value, const ValueType& new_value) {
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(view_from);
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(view_dest);
+  Impl::expect_less_or_equal_extents(view_from, view_dest);
+
   namespace KE = ::Kokkos::Experimental;
   return Impl::replace_copy_exespace_impl(
       "Kokkos::replace_copy_view_api", ex, KE::cbegin(view_from),
@@ -65,6 +67,8 @@ auto replace_copy(const std::string& label, const ExecutionSpace& ex,
                   const ValueType& old_value, const ValueType& new_value) {
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(view_from);
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(view_dest);
+  Impl::expect_less_or_equal_extents(view_from, view_dest);
+
   namespace KE = ::Kokkos::Experimental;
   return Impl::replace_copy_exespace_impl(
       label, ex, KE::cbegin(view_from), KE::cend(view_from),
diff --git a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_ReplaceCopyIf.hpp b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_ReplaceCopyIf.hpp
index e208d71cdc9..36d9d5149e7 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_ReplaceCopyIf.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_ReplaceCopyIf.hpp
@@ -5,7 +5,7 @@
 #define KOKKOS_STD_ALGORITHMS_REPLACE_COPY_IF_HPP
 
 #include "impl/Kokkos_ReplaceCopyIf.hpp"
-#include "Kokkos_BeginEnd.hpp"
+#include <Kokkos_Iterator.hpp>
 
 namespace Kokkos {
 namespace Experimental {
@@ -52,6 +52,8 @@ auto replace_copy_if(const ExecutionSpace& ex,
                      PredicateType pred, const ValueType& new_value) {
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(view_from);
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(view_dest);
+  Impl::expect_less_or_equal_extents(view_from, view_dest);
+
   namespace KE = ::Kokkos::Experimental;
   return Impl::replace_copy_if_exespace_impl(
       "Kokkos::replace_copy_if_view_api", ex, KE::cbegin(view_from),
@@ -69,6 +71,8 @@ auto replace_copy_if(const std::string& label, const ExecutionSpace& ex,
                      PredicateType pred, const ValueType& new_value) {
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(view_from);
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(view_dest);
+  Impl::expect_less_or_equal_extents(view_from, view_dest);
+
   namespace KE = ::Kokkos::Experimental;
   return Impl::replace_copy_if_exespace_impl(
       label, ex, KE::cbegin(view_from), KE::cend(view_from),
@@ -104,6 +108,8 @@ KOKKOS_FUNCTION auto replace_copy_if(
     PredicateType pred, const ValueType& new_value) {
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(view_from);
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(view_dest);
+  Impl::expect_less_or_equal_extents(view_from, view_dest);
+
   namespace KE = ::Kokkos::Experimental;
   return Impl::replace_copy_if_team_impl(teamHandle, KE::cbegin(view_from),
                                          KE::cend(view_from),
diff --git a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_ReplaceIf.hpp b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_ReplaceIf.hpp
index d916e84db39..cb733807340 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_ReplaceIf.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_ReplaceIf.hpp
@@ -5,7 +5,7 @@
 #define KOKKOS_STD_ALGORITHMS_REPLACE_IF_HPP
 
 #include "impl/Kokkos_ReplaceIf.hpp"
-#include "Kokkos_BeginEnd.hpp"
+#include <Kokkos_Iterator.hpp>
 
 namespace Kokkos {
 namespace Experimental {
diff --git a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_Reverse.hpp b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_Reverse.hpp
index 35f9016f658..7931faae7c2 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_Reverse.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_Reverse.hpp
@@ -5,7 +5,7 @@
 #define KOKKOS_STD_ALGORITHMS_REVERSE_HPP
 
 #include "impl/Kokkos_Reverse.hpp"
-#include "Kokkos_BeginEnd.hpp"
+#include <Kokkos_Iterator.hpp>
 
 namespace Kokkos {
 namespace Experimental {
diff --git a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_ReverseCopy.hpp b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_ReverseCopy.hpp
index c0415fa380a..534a276d63e 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_ReverseCopy.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_ReverseCopy.hpp
@@ -5,7 +5,7 @@
 #define KOKKOS_STD_ALGORITHMS_REVERSE_COPY_HPP
 
 #include "impl/Kokkos_ReverseCopy.hpp"
-#include "Kokkos_BeginEnd.hpp"
+#include <Kokkos_Iterator.hpp>
 
 namespace Kokkos {
 namespace Experimental {
@@ -40,6 +40,7 @@ auto reverse_copy(const ExecutionSpace& ex,
                   const ::Kokkos::View<DataType2, Properties2...>& dest) {
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(source);
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(dest);
+  Impl::expect_less_or_equal_extents(source, dest);
 
   return Impl::reverse_copy_exespace_impl(
       "Kokkos::reverse_copy_view_api_default", ex, cbegin(source), cend(source),
@@ -55,6 +56,7 @@ auto reverse_copy(const std::string& label, const ExecutionSpace& ex,
                   const ::Kokkos::View<DataType2, Properties2...>& dest) {
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(source);
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(dest);
+  Impl::expect_less_or_equal_extents(source, dest);
 
   return Impl::reverse_copy_exespace_impl(label, ex, cbegin(source),
                                           cend(source), begin(dest));
@@ -84,6 +86,7 @@ KOKKOS_FUNCTION auto reverse_copy(
     const ::Kokkos::View<DataType2, Properties2...>& dest) {
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(source);
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(dest);
+  Impl::expect_less_or_equal_extents(source, dest);
 
   return Impl::reverse_copy_team_impl(teamHandle, cbegin(source), cend(source),
                                       begin(dest));
diff --git a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_Rotate.hpp b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_Rotate.hpp
index ca9751e66cd..a54cc75cf03 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_Rotate.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_Rotate.hpp
@@ -5,7 +5,7 @@
 #define KOKKOS_STD_ALGORITHMS_ROTATE_HPP
 
 #include "impl/Kokkos_Rotate.hpp"
-#include "Kokkos_BeginEnd.hpp"
+#include <Kokkos_Iterator.hpp>
 
 namespace Kokkos {
 namespace Experimental {
diff --git a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_RotateCopy.hpp b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_RotateCopy.hpp
index aa97dafc873..2b016894a97 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_RotateCopy.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_RotateCopy.hpp
@@ -5,7 +5,7 @@
 #define KOKKOS_STD_ALGORITHMS_ROTATE_COPY_HPP
 
 #include "impl/Kokkos_RotateCopy.hpp"
-#include "Kokkos_BeginEnd.hpp"
+#include <Kokkos_Iterator.hpp>
 
 namespace Kokkos {
 namespace Experimental {
@@ -44,6 +44,7 @@ auto rotate_copy(const ExecutionSpace& ex,
                  const ::Kokkos::View<DataType2, Properties2...>& dest) {
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(source);
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(dest);
+  Impl::expect_less_or_equal_extents(source, dest);
 
   return Impl::rotate_copy_exespace_impl(
       "Kokkos::rotate_copy_view_api_default", ex, cbegin(source),
@@ -60,6 +61,7 @@ auto rotate_copy(const std::string& label, const ExecutionSpace& ex,
                  const ::Kokkos::View<DataType2, Properties2...>& dest) {
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(source);
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(dest);
+  Impl::expect_less_or_equal_extents(source, dest);
 
   return Impl::rotate_copy_exespace_impl(label, ex, cbegin(source),
                                          cbegin(source) + n_location,
@@ -92,6 +94,7 @@ KOKKOS_FUNCTION auto rotate_copy(
     const ::Kokkos::View<DataType2, Properties2...>& dest) {
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(source);
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(dest);
+  Impl::expect_less_or_equal_extents(source, dest);
 
   return Impl::rotate_copy_team_impl(teamHandle, cbegin(source),
                                      cbegin(source) + n_location, cend(source),
diff --git a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_Search.hpp b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_Search.hpp
index 4d3f71fe7e3..65c1bb000cb 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_Search.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_Search.hpp
@@ -5,7 +5,7 @@
 #define KOKKOS_STD_ALGORITHMS_SEARCH_HPP
 
 #include "impl/Kokkos_Search.hpp"
-#include "Kokkos_BeginEnd.hpp"
+#include <Kokkos_Iterator.hpp>
 
 namespace Kokkos {
 namespace Experimental {
diff --git a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_SearchN.hpp b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_SearchN.hpp
index 6c36c1506ba..d2e7a631a96 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_SearchN.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_SearchN.hpp
@@ -5,7 +5,7 @@
 #define KOKKOS_STD_ALGORITHMS_SEARCH_N_HPP
 
 #include "impl/Kokkos_SearchN.hpp"
-#include "Kokkos_BeginEnd.hpp"
+#include <Kokkos_Iterator.hpp>
 
 namespace Kokkos {
 namespace Experimental {
diff --git a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_ShiftLeft.hpp b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_ShiftLeft.hpp
index d4e930a5e39..312325e834e 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_ShiftLeft.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_ShiftLeft.hpp
@@ -5,7 +5,7 @@
 #define KOKKOS_STD_ALGORITHMS_SHIFT_LEFT_HPP
 
 #include "impl/Kokkos_ShiftLeft.hpp"
-#include "Kokkos_BeginEnd.hpp"
+#include <Kokkos_Iterator.hpp>
 
 namespace Kokkos {
 namespace Experimental {
diff --git a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_ShiftRight.hpp b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_ShiftRight.hpp
index b847b934f93..b87ba49972c 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_ShiftRight.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_ShiftRight.hpp
@@ -5,7 +5,7 @@
 #define KOKKOS_STD_ALGORITHMS_SHIFT_RIGHT_HPP
 
 #include "impl/Kokkos_ShiftRight.hpp"
-#include "Kokkos_BeginEnd.hpp"
+#include <Kokkos_Iterator.hpp>
 
 namespace Kokkos {
 namespace Experimental {
diff --git a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_SwapRanges.hpp b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_SwapRanges.hpp
index eb8dd39e568..bb8dd39edd2 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_SwapRanges.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_SwapRanges.hpp
@@ -5,7 +5,7 @@
 #define KOKKOS_STD_ALGORITHMS_SWAP_RANGES_HPP
 
 #include "impl/Kokkos_SwapRanges.hpp"
-#include "Kokkos_BeginEnd.hpp"
+#include <Kokkos_Iterator.hpp>
 
 namespace Kokkos {
 namespace Experimental {
@@ -30,6 +30,7 @@ auto swap_ranges(const ExecutionSpace& ex,
                  const ::Kokkos::View<DataType2, Properties2...>& dest) {
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(source);
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(dest);
+  Impl::expect_equal_extents(source, dest);
 
   KOKKOS_ASSERT(source.extent(0) == dest.extent(0));
   return Impl::swap_ranges_exespace_impl("Kokkos::swap_ranges_view_api_default",
@@ -54,6 +55,7 @@ auto swap_ranges(const std::string& label, const ExecutionSpace& ex,
                  const ::Kokkos::View<DataType2, Properties2...>& dest) {
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(source);
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(dest);
+  Impl::expect_equal_extents(source, dest);
 
   KOKKOS_ASSERT(source.extent(0) == dest.extent(0));
   return Impl::swap_ranges_exespace_impl(label, ex, begin(source), end(source),
@@ -84,6 +86,7 @@ KOKKOS_FUNCTION auto swap_ranges(
     const ::Kokkos::View<DataType2, Properties2...>& dest) {
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(source);
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(dest);
+  Impl::expect_equal_extents(source, dest);
 
   KOKKOS_ASSERT(source.extent(0) == dest.extent(0));
   return Impl::swap_ranges_team_impl(teamHandle, begin(source), end(source),
diff --git a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_Transform.hpp b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_Transform.hpp
index 7a711950540..b6e745ff26a 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_Transform.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_Transform.hpp
@@ -5,7 +5,7 @@
 #define KOKKOS_STD_ALGORITHMS_TRANSFORM_HPP
 
 #include "impl/Kokkos_Transform.hpp"
-#include "Kokkos_BeginEnd.hpp"
+#include <Kokkos_Iterator.hpp>
 
 namespace Kokkos {
 namespace Experimental {
@@ -49,6 +49,7 @@ auto transform(const ExecutionSpace& ex,
                UnaryOperation unary_op) {
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(source);
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(dest);
+  Impl::expect_less_or_equal_extents(source, dest);
 
   return Impl::transform_exespace_impl("Kokkos::transform_view_api_default", ex,
                                        begin(source), end(source), begin(dest),
@@ -64,6 +65,7 @@ auto transform(const std::string& label, const ExecutionSpace& ex,
                UnaryOperation unary_op) {
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(source);
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(dest);
+  Impl::expect_less_or_equal_extents(source, dest);
 
   return Impl::transform_exespace_impl(label, ex, begin(source), end(source),
                                        begin(dest), std::move(unary_op));
@@ -111,6 +113,8 @@ auto transform(const ExecutionSpace& ex,
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(source1);
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(source2);
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(dest);
+  Impl::expect_less_or_equal_extents(source1, dest);
+  Impl::expect_less_or_equal_extents(source2, dest);
 
   return Impl::transform_exespace_impl(
       "Kokkos::transform_view_api_default", ex, begin(source1), end(source1),
@@ -129,6 +133,8 @@ auto transform(const std::string& label, const ExecutionSpace& ex,
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(source1);
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(source2);
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(dest);
+  Impl::expect_less_or_equal_extents(source1, dest);
+  Impl::expect_less_or_equal_extents(source2, dest);
 
   return Impl::transform_exespace_impl(label, ex, begin(source1), end(source1),
                                        begin(source2), begin(dest),
@@ -165,6 +171,7 @@ KOKKOS_FUNCTION auto transform(
     UnaryOperation unary_op) {
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(source);
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(dest);
+  Impl::expect_less_or_equal_extents(source, dest);
 
   return Impl::transform_team_impl(teamHandle, begin(source), end(source),
                                    begin(dest), std::move(unary_op));
@@ -200,6 +207,8 @@ KOKKOS_FUNCTION auto transform(
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(source1);
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(source2);
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(dest);
+  Impl::expect_less_or_equal_extents(source1, dest);
+  Impl::expect_less_or_equal_extents(source2, dest);
 
   return Impl::transform_team_impl(teamHandle, begin(source1), end(source1),
                                    begin(source2), begin(dest),
diff --git a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_TransformExclusiveScan.hpp b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_TransformExclusiveScan.hpp
index d4510323857..5ae86f88986 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_TransformExclusiveScan.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_TransformExclusiveScan.hpp
@@ -5,7 +5,7 @@
 #define KOKKOS_STD_ALGORITHMS_TRASFORM_EXCLUSIVE_SCAN_HPP
 
 #include "impl/Kokkos_TransformExclusiveScan.hpp"
-#include "Kokkos_BeginEnd.hpp"
+#include <Kokkos_Iterator.hpp>
 
 namespace Kokkos {
 namespace Experimental {
@@ -63,6 +63,8 @@ auto transform_exclusive_scan(
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(view_dest);
   static_assert(std::is_move_constructible_v<ValueType>,
                 "ValueType must be move constructible.");
+  Impl::expect_less_or_equal_extents(view_from, view_dest);
+
   namespace KE = ::Kokkos::Experimental;
   return Impl::transform_exclusive_scan_exespace_impl(
       "Kokkos::transform_exclusive_scan_custom_functors_view_api", ex,
@@ -84,6 +86,8 @@ auto transform_exclusive_scan(
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(view_dest);
   static_assert(std::is_move_constructible_v<ValueType>,
                 "ValueType must be move constructible.");
+  Impl::expect_less_or_equal_extents(view_from, view_dest);
+
   namespace KE = ::Kokkos::Experimental;
   return Impl::transform_exclusive_scan_exespace_impl(
       label, ex, KE::cbegin(view_from), KE::cend(view_from),
@@ -126,6 +130,8 @@ KOKKOS_FUNCTION auto transform_exclusive_scan(
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(view_dest);
   static_assert(std::is_move_constructible_v<ValueType>,
                 "ValueType must be move constructible.");
+  Impl::expect_less_or_equal_extents(view_from, view_dest);
+
   namespace KE = ::Kokkos::Experimental;
   return Impl::transform_exclusive_scan_team_impl(
       teamHandle, KE::cbegin(view_from), KE::cend(view_from),
diff --git a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_TransformInclusiveScan.hpp b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_TransformInclusiveScan.hpp
index f54e5a2a4fb..a87638dddf2 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_TransformInclusiveScan.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_TransformInclusiveScan.hpp
@@ -5,7 +5,12 @@
 #define KOKKOS_STD_ALGORITHMS_TRANSFORM_INCLUSIVE_SCAN_HPP
 
 #include "impl/Kokkos_TransformInclusiveScan.hpp"
-#include "Kokkos_BeginEnd.hpp"
+#include <Kokkos_Macros.hpp>
+#ifdef KOKKOS_ENABLE_EXPERIMENTAL_CXX20_MODULES
+import kokkos.core_impl;
+#else
+#include <Kokkos_Iterator.hpp>
+#endif
 
 namespace Kokkos {
 namespace Experimental {
@@ -60,6 +65,8 @@ auto transform_inclusive_scan(
     BinaryOpType binary_op, UnaryOpType unary_op) {
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(view_from);
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(view_dest);
+  Impl::expect_less_or_equal_extents(view_from, view_dest);
+
   namespace KE = ::Kokkos::Experimental;
   return Impl::transform_inclusive_scan_exespace_impl(
       "Kokkos::transform_inclusive_scan_custom_functors_view_api", ex,
@@ -79,6 +86,8 @@ auto transform_inclusive_scan(
     BinaryOpType binary_op, UnaryOpType unary_op) {
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(view_from);
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(view_dest);
+  Impl::expect_less_or_equal_extents(view_from, view_dest);
+
   namespace KE = ::Kokkos::Experimental;
   return Impl::transform_inclusive_scan_exespace_impl(
       label, ex, KE::cbegin(view_from), KE::cend(view_from),
@@ -140,6 +149,7 @@ auto transform_inclusive_scan(
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(view_dest);
   static_assert(std::is_move_constructible_v<ValueType>,
                 "ValueType must be move constructible.");
+  Impl::expect_less_or_equal_extents(view_from, view_dest);
 
   namespace KE = ::Kokkos::Experimental;
   return Impl::transform_inclusive_scan_exespace_impl(
@@ -162,6 +172,7 @@ auto transform_inclusive_scan(
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(view_dest);
   static_assert(std::is_move_constructible_v<ValueType>,
                 "ValueType must be move constructible.");
+  Impl::expect_less_or_equal_extents(view_from, view_dest);
 
   namespace KE = ::Kokkos::Experimental;
   return Impl::transform_inclusive_scan_exespace_impl(
@@ -202,6 +213,8 @@ KOKKOS_FUNCTION auto transform_inclusive_scan(
     BinaryOpType binary_op, UnaryOpType unary_op) {
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(view_from);
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(view_dest);
+  Impl::expect_less_or_equal_extents(view_from, view_dest);
+
   namespace KE = ::Kokkos::Experimental;
   return Impl::transform_inclusive_scan_team_impl(
       teamHandle, KE::cbegin(view_from), KE::cend(view_from),
@@ -241,6 +254,7 @@ KOKKOS_FUNCTION auto transform_inclusive_scan(
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(view_dest);
   static_assert(std::is_move_constructible_v<ValueType>,
                 "ValueType must be move constructible.");
+  Impl::expect_less_or_equal_extents(view_from, view_dest);
 
   namespace KE = ::Kokkos::Experimental;
   return Impl::transform_inclusive_scan_team_impl(
diff --git a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_TransformReduce.hpp b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_TransformReduce.hpp
index 2c97e42f5e8..e1181d7798e 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_TransformReduce.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_TransformReduce.hpp
@@ -5,7 +5,7 @@
 #define KOKKOS_STD_ALGORITHMS_TRANSFORM_REDUCE_HPP
 
 #include "impl/Kokkos_TransformReduce.hpp"
-#include "Kokkos_BeginEnd.hpp"
+#include <Kokkos_Iterator.hpp>
 
 namespace Kokkos {
 namespace Experimental {
@@ -56,6 +56,7 @@ ValueType transform_reduce(
   namespace KE = ::Kokkos::Experimental;
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(first_view);
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(second_view);
+  Impl::expect_less_or_equal_extents(first_view, second_view);
 
   return Impl::transform_reduce_default_functors_exespace_impl(
       "Kokkos::transform_reduce_default_functors_iterator_api", ex,
@@ -75,6 +76,7 @@ ValueType transform_reduce(
   namespace KE = ::Kokkos::Experimental;
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(first_view);
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(second_view);
+  Impl::expect_less_or_equal_extents(first_view, second_view);
 
   return Impl::transform_reduce_default_functors_exespace_impl(
       label, ex, KE::cbegin(first_view), KE::cend(first_view),
@@ -149,6 +151,7 @@ ValueType transform_reduce(
 
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(first_view);
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(second_view);
+  Impl::expect_less_or_equal_extents(first_view, second_view);
 
   return Impl::transform_reduce_custom_functors_exespace_impl(
       "Kokkos::transform_reduce_custom_functors_view_api", ex,
@@ -174,6 +177,7 @@ ValueType transform_reduce(
 
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(first_view);
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(second_view);
+  Impl::expect_less_or_equal_extents(first_view, second_view);
 
   return Impl::transform_reduce_custom_functors_exespace_impl(
       label, ex, KE::cbegin(first_view), KE::cend(first_view),
@@ -305,6 +309,7 @@ transform_reduce(const TeamHandleType& teamHandle,
   namespace KE = ::Kokkos::Experimental;
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(first_view);
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(second_view);
+  Impl::expect_less_or_equal_extents(first_view, second_view);
 
   return Impl::transform_reduce_default_functors_team_impl(
       teamHandle, KE::cbegin(first_view), KE::cend(first_view),
@@ -358,6 +363,7 @@ transform_reduce(const TeamHandleType& teamHandle,
 
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(first_view);
   Impl::static_assert_is_admissible_to_kokkos_std_algorithms(second_view);
+  Impl::expect_less_or_equal_extents(first_view, second_view);
 
   return Impl::transform_reduce_custom_functors_team_impl(
       teamHandle, KE::cbegin(first_view), KE::cend(first_view),
diff --git a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_Unique.hpp b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_Unique.hpp
index 974f4b830db..c7190f099d4 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_Unique.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_Unique.hpp
@@ -5,7 +5,7 @@
 #define KOKKOS_STD_ALGORITHMS_UNIQUE_HPP
 
 #include "impl/Kokkos_Unique.hpp"
-#include "Kokkos_BeginEnd.hpp"
+#include <Kokkos_Iterator.hpp>
 
 namespace Kokkos {
 namespace Experimental {
diff --git a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_UniqueCopy.hpp b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_UniqueCopy.hpp
index 78510e7b6d9..b168ffd642c 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_UniqueCopy.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_UniqueCopy.hpp
@@ -5,7 +5,7 @@
 #define KOKKOS_STD_ALGORITHMS_UNIQUE_COPY_HPP
 
 #include "impl/Kokkos_UniqueCopy.hpp"
-#include "Kokkos_BeginEnd.hpp"
+#include <Kokkos_Iterator.hpp>
 
 namespace Kokkos {
 namespace Experimental {
diff --git a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_AdjacentDifference.hpp b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_AdjacentDifference.hpp
index 6e50e86094e..45fbbd61e0a 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_AdjacentDifference.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_AdjacentDifference.hpp
@@ -12,7 +12,6 @@ import kokkos.core;
 #endif
 #include "Kokkos_Constraints.hpp"
 #include "Kokkos_HelperPredicates.hpp"
-#include <std_algorithms/Kokkos_Distance.hpp>
 #include <string>
 
 namespace Kokkos {
diff --git a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_AdjacentFind.hpp b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_AdjacentFind.hpp
index a88df9c1907..25f84a04dd2 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_AdjacentFind.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_AdjacentFind.hpp
@@ -12,7 +12,6 @@ import kokkos.core;
 #endif
 #include "Kokkos_Constraints.hpp"
 #include "Kokkos_HelperPredicates.hpp"
-#include <std_algorithms/Kokkos_Distance.hpp>
 #include <string>
 
 namespace Kokkos {
diff --git a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_Constraints.hpp b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_Constraints.hpp
index 519d72d0ad6..ee28828e30e 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_Constraints.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_Constraints.hpp
@@ -7,8 +7,10 @@
 #include <Kokkos_Macros.hpp>
 #ifdef KOKKOS_ENABLE_EXPERIMENTAL_CXX20_MODULES
 import kokkos.core;
+import kokkos.core_impl;
 #else
 #include <Kokkos_Core.hpp>
+#include <Kokkos_Iterator.hpp>
 #endif
 #include <Kokkos_Assert.hpp>
 
@@ -45,74 +47,6 @@ static_assert_is_admissible_to_kokkos_std_algorithms(
                 "Currently, Kokkos standard algorithms only accept 1D Views.");
 }
 
-//
-// is_iterator
-//
-template <class T>
-using iterator_category_t = typename T::iterator_category;
-
-template <class T>
-using is_iterator = Kokkos::is_detected<iterator_category_t, T>;
-
-template <class T>
-inline constexpr bool is_iterator_v = is_iterator<T>::value;
-
-template <typename ViewType>
-struct is_kokkos_iterator : std::false_type {};
-
-template <typename ViewType>
-struct is_kokkos_iterator<RandomAccessIterator<ViewType>> {
-  static constexpr bool value =
-      is_admissible_to_kokkos_std_algorithms<ViewType>::value;
-};
-
-template <class T>
-inline constexpr bool is_kokkos_iterator_v = is_kokkos_iterator<T>::value;
-
-//
-// are_iterators
-//
-template <class... Args>
-struct are_iterators;
-
-template <class T>
-struct are_iterators<T> {
-  static constexpr bool value = is_iterator_v<T>;
-};
-
-template <class Head, class... Tail>
-struct are_iterators<Head, Tail...> {
-  static constexpr bool value =
-      are_iterators<Head>::value && (are_iterators<Tail>::value && ... && true);
-};
-
-template <class... Ts>
-inline constexpr bool are_iterators_v = are_iterators<Ts...>::value;
-
-//
-// are_random_access_iterators
-//
-template <class... Args>
-struct are_random_access_iterators;
-
-template <class T>
-struct are_random_access_iterators<T> {
-  static constexpr bool value =
-      is_iterator_v<T> && std::is_base_of_v<std::random_access_iterator_tag,
-                                            typename T::iterator_category>;
-};
-
-template <class Head, class... Tail>
-struct are_random_access_iterators<Head, Tail...> {
-  static constexpr bool value =
-      are_random_access_iterators<Head>::value &&
-      (are_random_access_iterators<Tail>::value && ... && true);
-};
-
-template <class... Ts>
-inline constexpr bool are_random_access_iterators_v =
-    are_random_access_iterators<Ts...>::value;
-
 //
 // iterators_are_accessible_from
 //
@@ -210,8 +144,7 @@ template <typename IteratorType1, typename IteratorType2>
 KOKKOS_INLINE_FUNCTION void expect_no_overlap(
     [[maybe_unused]] IteratorType1 first, [[maybe_unused]] IteratorType1 last,
     [[maybe_unused]] IteratorType2 s_first) {
-  if constexpr (is_kokkos_iterator_v<IteratorType1> &&
-                is_kokkos_iterator_v<IteratorType2>) {
+  if constexpr (is_iterator_v<IteratorType1> && is_iterator_v<IteratorType2>) {
     std::size_t stride1  = first.stride();
     std::size_t stride2  = s_first.stride();
     ptrdiff_t first_diff = first.data() - s_first.data();
@@ -232,6 +165,51 @@ KOKKOS_INLINE_FUNCTION void expect_no_overlap(
   }
 }
 
+template <typename DataType1, typename... Properties1, typename DataType2,
+          typename... Properties2>
+KOKKOS_INLINE_FUNCTION void expect_equal_extents(
+    [[maybe_unused]] const ::Kokkos::View<DataType1, Properties1...>& a,
+    [[maybe_unused]] const ::Kokkos::View<DataType2, Properties2...>& b) {
+  KOKKOS_EXPECTS(a.extent(0) == b.extent(0));
+}
+
+// Returns whether two views have the same extent (rank-1).
+// Use this when the caller needs a boolean (e.g. to early-return),
+// rather than asserting via KOKKOS_EXPECTS.
+template <typename DataType1, typename... Properties1, typename DataType2,
+          typename... Properties2>
+KOKKOS_INLINE_FUNCTION bool have_equal_extents(
+    const ::Kokkos::View<DataType1, Properties1...>& a,
+    const ::Kokkos::View<DataType2, Properties2...>& b) {
+  return a.extent(0) == b.extent(0);
+}
+
+//
+// Check if the destination view is large enough to hold the data from the
+// source (i.e. a.extent(0) <= b.extent(0)).
+//
+template <typename DataType1, typename... Properties1, typename DataType2,
+          typename... Properties2>
+KOKKOS_INLINE_FUNCTION void expect_less_or_equal_extents(
+    [[maybe_unused]] const ::Kokkos::View<DataType1, Properties1...>& a,
+    [[maybe_unused]] const ::Kokkos::View<DataType2, Properties2...>& b) {
+  KOKKOS_EXPECTS(a.extent(0) <= b.extent(0));
+}
+
+//
+// Check that both views have at least `count` elements in their first
+// extent (used by count-based algorithms such as copy_n).
+//
+template <typename DataType1, typename... Properties1, typename DataType2,
+          typename... Properties2, typename Size>
+KOKKOS_INLINE_FUNCTION void expect_extents_of_at_least(
+    [[maybe_unused]] const ::Kokkos::View<DataType1, Properties1...>& a,
+    [[maybe_unused]] const ::Kokkos::View<DataType2, Properties2...>& b,
+    [[maybe_unused]] Size count) {
+  KOKKOS_EXPECTS(a.extent(0) >= count);
+  KOKKOS_EXPECTS(b.extent(0) >= count);
+}
+
 }  // namespace Impl
 }  // namespace Experimental
 }  // namespace Kokkos
diff --git a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_CopyBackward.hpp b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_CopyBackward.hpp
index 5900a17d125..07601c6db45 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_CopyBackward.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_CopyBackward.hpp
@@ -12,7 +12,6 @@ import kokkos.core;
 #endif
 #include "Kokkos_Constraints.hpp"
 #include "Kokkos_HelperPredicates.hpp"
-#include <std_algorithms/Kokkos_Distance.hpp>
 #include <string>
 
 namespace Kokkos {
diff --git a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_CopyCopyN.hpp b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_CopyCopyN.hpp
index 823a7c58dce..b6e5fed8da8 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_CopyCopyN.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_CopyCopyN.hpp
@@ -12,7 +12,6 @@ import kokkos.core;
 #endif
 #include "Kokkos_Constraints.hpp"
 #include "Kokkos_HelperPredicates.hpp"
-#include <std_algorithms/Kokkos_Distance.hpp>
 #include <string>
 
 namespace Kokkos {
diff --git a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_CopyIf.hpp b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_CopyIf.hpp
index 91e762cb03f..69c07756016 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_CopyIf.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_CopyIf.hpp
@@ -13,7 +13,6 @@ import kokkos.core;
 #include "Kokkos_Constraints.hpp"
 #include "Kokkos_HelperPredicates.hpp"
 #include "Kokkos_MustUseKokkosSingleInTeam.hpp"
-#include <std_algorithms/Kokkos_Distance.hpp>
 #include <string>
 
 namespace Kokkos {
diff --git a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_CountCountIf.hpp b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_CountCountIf.hpp
index 6b962286692..6713eacd214 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_CountCountIf.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_CountCountIf.hpp
@@ -12,7 +12,6 @@ import kokkos.core;
 #endif
 #include "Kokkos_Constraints.hpp"
 #include "Kokkos_HelperPredicates.hpp"
-#include <std_algorithms/Kokkos_Distance.hpp>
 #include <string>
 
 namespace Kokkos {
diff --git a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_Equal.hpp b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_Equal.hpp
index 39edd0e585e..e9730af8c97 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_Equal.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_Equal.hpp
@@ -12,7 +12,6 @@ import kokkos.core;
 #endif
 #include "Kokkos_Constraints.hpp"
 #include "Kokkos_HelperPredicates.hpp"
-#include <std_algorithms/Kokkos_Distance.hpp>
 #include <string>
 
 namespace Kokkos {
diff --git a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_ExclusiveScan.hpp b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_ExclusiveScan.hpp
index 3f1ded2a138..7d90030169a 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_ExclusiveScan.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_ExclusiveScan.hpp
@@ -16,7 +16,6 @@ import kokkos.core;
 #include "Kokkos_IdentityReferenceUnaryFunctor.hpp"
 #include "Kokkos_FunctorsForExclusiveScan.hpp"
 #include <std_algorithms/Kokkos_TransformExclusiveScan.hpp>
-#include <std_algorithms/Kokkos_Distance.hpp>
 #include <string>
 
 namespace Kokkos {
diff --git a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_FillFillN.hpp b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_FillFillN.hpp
index a598362673f..a079714e441 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_FillFillN.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_FillFillN.hpp
@@ -12,7 +12,6 @@ import kokkos.core;
 #endif
 #include "Kokkos_Constraints.hpp"
 #include "Kokkos_HelperPredicates.hpp"
-#include <std_algorithms/Kokkos_Distance.hpp>
 #include <string>
 
 namespace Kokkos {
diff --git a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_FindEnd.hpp b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_FindEnd.hpp
index ef8b5733285..e47daa16117 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_FindEnd.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_FindEnd.hpp
@@ -12,7 +12,6 @@ import kokkos.core;
 #endif
 #include "Kokkos_Constraints.hpp"
 #include "Kokkos_HelperPredicates.hpp"
-#include <std_algorithms/Kokkos_Distance.hpp>
 #include <string>
 
 namespace Kokkos {
diff --git a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_FindFirstOf.hpp b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_FindFirstOf.hpp
index 8660ec55749..6f822b97fa6 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_FindFirstOf.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_FindFirstOf.hpp
@@ -12,7 +12,6 @@ import kokkos.core;
 #endif
 #include "Kokkos_Constraints.hpp"
 #include "Kokkos_HelperPredicates.hpp"
-#include <std_algorithms/Kokkos_Distance.hpp>
 #include <string>
 
 namespace Kokkos {
diff --git a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_FindIfOrNot.hpp b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_FindIfOrNot.hpp
index e7780796c0e..5b3129d75a0 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_FindIfOrNot.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_FindIfOrNot.hpp
@@ -12,7 +12,6 @@ import kokkos.core;
 #endif
 #include "Kokkos_Constraints.hpp"
 #include "Kokkos_HelperPredicates.hpp"
-#include <std_algorithms/Kokkos_Distance.hpp>
 #include <string>
 
 namespace Kokkos {
diff --git a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_ForEachForEachN.hpp b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_ForEachForEachN.hpp
index d1a978e4ec2..5c53385284b 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_ForEachForEachN.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_ForEachForEachN.hpp
@@ -12,7 +12,6 @@ import kokkos.core;
 #endif
 #include "Kokkos_Constraints.hpp"
 #include "Kokkos_HelperPredicates.hpp"
-#include <std_algorithms/Kokkos_Distance.hpp>
 #include <string>
 
 namespace Kokkos {
diff --git a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_GenerateGenerateN.hpp b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_GenerateGenerateN.hpp
index 7a32e2fe318..a7788fe04a2 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_GenerateGenerateN.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_GenerateGenerateN.hpp
@@ -12,7 +12,6 @@ import kokkos.core;
 #endif
 #include "Kokkos_Constraints.hpp"
 #include "Kokkos_HelperPredicates.hpp"
-#include <std_algorithms/Kokkos_Distance.hpp>
 #include <string>
 
 namespace Kokkos {
diff --git a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_InclusiveScan.hpp b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_InclusiveScan.hpp
index 4d747ac6015..8f76a308c4b 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_InclusiveScan.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_InclusiveScan.hpp
@@ -14,7 +14,6 @@ import kokkos.core;
 #include "Kokkos_Constraints.hpp"
 #include "Kokkos_HelperPredicates.hpp"
 #include <std_algorithms/Kokkos_TransformInclusiveScan.hpp>
-#include <std_algorithms/Kokkos_Distance.hpp>
 #include <string>
 
 #if defined(KOKKOS_ENABLE_CUDA)
@@ -151,8 +150,9 @@ OutputIteratorType inclusive_scan_default_op_exespace_impl(
 #if defined(KOKKOS_ENABLE_ROCTHRUST)
 template <class InputIteratorType, class OutputIteratorType>
 OutputIteratorType inclusive_scan_default_op_exespace_impl(
-    const std::string& label, const HIP& ex, InputIteratorType first_from,
-    InputIteratorType last_from, OutputIteratorType first_dest) {
+    const std::string& label, const Kokkos::HIP& ex,
+    InputIteratorType first_from, InputIteratorType last_from,
+    OutputIteratorType first_dest) {
   const auto thrust_ex = thrust::hip::par.on(ex.hip_stream());
 
   Kokkos::Profiling::pushRegion(label + " via thrust::inclusive_scan");
@@ -241,9 +241,9 @@ OutputIteratorType inclusive_scan_custom_binary_op_exespace_impl(
 #if defined(KOKKOS_ENABLE_ROCTHRUST)
 template <class InputIteratorType, class OutputIteratorType, class BinaryOpType>
 OutputIteratorType inclusive_scan_custom_binary_op_exespace_impl(
-    const std::string& label, const HIP& ex, InputIteratorType first_from,
-    InputIteratorType last_from, OutputIteratorType first_dest,
-    BinaryOpType binary_op) {
+    const std::string& label, const Kokkos::HIP& ex,
+    InputIteratorType first_from, InputIteratorType last_from,
+    OutputIteratorType first_dest, BinaryOpType binary_op) {
   const auto thrust_ex = thrust::hip::par.on(ex.hip_stream());
 
   Kokkos::Profiling::pushRegion(label + " via thrust::inclusive_scan");
diff --git a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_IsPartitioned.hpp b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_IsPartitioned.hpp
index 55fd8cba2ac..68061e4aa78 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_IsPartitioned.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_IsPartitioned.hpp
@@ -12,7 +12,6 @@ import kokkos.core;
 #endif
 #include "Kokkos_Constraints.hpp"
 #include "Kokkos_HelperPredicates.hpp"
-#include <std_algorithms/Kokkos_Distance.hpp>
 #include <string>
 
 namespace Kokkos {
diff --git a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_IsSorted.hpp b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_IsSorted.hpp
index 609de85ae45..e113f4ff0d9 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_IsSorted.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_IsSorted.hpp
@@ -12,7 +12,6 @@ import kokkos.core;
 #endif
 #include "Kokkos_Constraints.hpp"
 #include "Kokkos_HelperPredicates.hpp"
-#include <std_algorithms/Kokkos_Distance.hpp>
 #include <string>
 
 namespace Kokkos {
diff --git a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_IsSortedUntil.hpp b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_IsSortedUntil.hpp
index e12781a84c0..2681cb08e54 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_IsSortedUntil.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_IsSortedUntil.hpp
@@ -12,7 +12,6 @@ import kokkos.core;
 #endif
 #include "Kokkos_Constraints.hpp"
 #include "Kokkos_HelperPredicates.hpp"
-#include <std_algorithms/Kokkos_Distance.hpp>
 #include <std_algorithms/Kokkos_Find.hpp>
 #include <string>
 
diff --git a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_LexicographicalCompare.hpp b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_LexicographicalCompare.hpp
index 67a3dd75c5c..10a6078f4de 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_LexicographicalCompare.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_LexicographicalCompare.hpp
@@ -12,7 +12,6 @@ import kokkos.core;
 #endif
 #include "Kokkos_Constraints.hpp"
 #include "Kokkos_HelperPredicates.hpp"
-#include <std_algorithms/Kokkos_Distance.hpp>
 #include <string>
 
 namespace Kokkos {
diff --git a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_MinMaxMinmaxElement.hpp b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_MinMaxMinmaxElement.hpp
index ea1bd1e9317..455976264ec 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_MinMaxMinmaxElement.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_MinMaxMinmaxElement.hpp
@@ -12,7 +12,6 @@ import kokkos.core;
 #endif
 #include "Kokkos_Constraints.hpp"
 #include "Kokkos_HelperPredicates.hpp"
-#include <std_algorithms/Kokkos_Distance.hpp>
 #include <string>
 
 namespace Kokkos {
diff --git a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_Mismatch.hpp b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_Mismatch.hpp
index edc825547bc..19e7b101a09 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_Mismatch.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_Mismatch.hpp
@@ -12,7 +12,6 @@ import kokkos.core;
 #endif
 #include "Kokkos_Constraints.hpp"
 #include "Kokkos_HelperPredicates.hpp"
-#include <std_algorithms/Kokkos_Distance.hpp>
 #include <string>
 
 namespace Kokkos {
diff --git a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_Move.hpp b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_Move.hpp
index ff04e1d03c6..0015c6a0dfe 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_Move.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_Move.hpp
@@ -12,7 +12,6 @@ import kokkos.core;
 #endif
 #include "Kokkos_Constraints.hpp"
 #include "Kokkos_HelperPredicates.hpp"
-#include <std_algorithms/Kokkos_Distance.hpp>
 #include <string>
 
 namespace Kokkos {
diff --git a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_MoveBackward.hpp b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_MoveBackward.hpp
index 3a33fc37478..4a911dc0bfb 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_MoveBackward.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_MoveBackward.hpp
@@ -12,7 +12,6 @@ import kokkos.core;
 #endif
 #include "Kokkos_Constraints.hpp"
 #include "Kokkos_HelperPredicates.hpp"
-#include <std_algorithms/Kokkos_Distance.hpp>
 #include <string>
 
 namespace Kokkos {
diff --git a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_MustUseKokkosSingleInTeam.hpp b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_MustUseKokkosSingleInTeam.hpp
index a3c78ba63bb..a2fddbbfe32 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_MustUseKokkosSingleInTeam.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_MustUseKokkosSingleInTeam.hpp
@@ -28,6 +28,30 @@ struct stdalgo_must_use_kokkos_single_for_team_scan<
     Kokkos::Experimental::OpenACC> : std::true_type {};
 #endif
 
+// FIXME_CUDA team parallel_scan with a compound scan value (e.g.
+// StdPartitionCopyScalar in partition_copy) can provoke illegal memory
+// accesses
+#if defined(KOKKOS_ENABLE_CUDA)
+template <>
+struct stdalgo_must_use_kokkos_single_for_team_scan<Kokkos::Cuda>
+    : std::true_type {};
+#endif
+
+// HIP uses the same team parallel_scan implementation as CUDA; compound scan
+// values (partition_copy) can return wrong totals or touch memory incorrectly.
+#if defined(KOKKOS_ENABLE_HIP)
+template <>
+struct stdalgo_must_use_kokkos_single_for_team_scan<Kokkos::HIP>
+    : std::true_type {};
+#endif
+
+// SYCL team parallel_scan matches the CUDA-style chunked algorithm.
+#if defined(KOKKOS_ENABLE_SYCL)
+template <>
+struct stdalgo_must_use_kokkos_single_for_team_scan<Kokkos::SYCL>
+    : std::true_type {};
+#endif
+
 template <typename T>
 inline constexpr bool stdalgo_must_use_kokkos_single_for_team_scan_v =
     stdalgo_must_use_kokkos_single_for_team_scan<T>::value;
diff --git a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_PartitionCopy.hpp b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_PartitionCopy.hpp
index 6333bcc950b..994e1c72b2a 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_PartitionCopy.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_PartitionCopy.hpp
@@ -12,7 +12,7 @@ import kokkos.core;
 #endif
 #include "Kokkos_Constraints.hpp"
 #include "Kokkos_HelperPredicates.hpp"
-#include <std_algorithms/Kokkos_Distance.hpp>
+#include "Kokkos_MustUseKokkosSingleInTeam.hpp"
 #include <string>
 
 namespace Kokkos {
@@ -21,8 +21,68 @@ namespace Impl {
 
 template <class ValueType>
 struct StdPartitionCopyScalar {
-  ValueType true_count_;
-  ValueType false_count_;
+  ValueType true_count_  = {};
+  ValueType false_count_ = {};
+
+  KOKKOS_DEFAULTED_FUNCTION
+  StdPartitionCopyScalar() = default;
+
+  KOKKOS_FUNCTION StdPartitionCopyScalar& operator=(ValueType o) {
+    true_count_  = o;
+    false_count_ = o;
+    return *this;
+  }
+
+  KOKKOS_FUNCTION StdPartitionCopyScalar(ValueType true_count,
+                                         ValueType false_count)
+      : true_count_(true_count), false_count_(false_count) {}
+
+  // Non-explicit: team_scan scratch uses `type accum = 0` for generic ArgType.
+  KOKKOS_FUNCTION StdPartitionCopyScalar(ValueType o)
+      : StdPartitionCopyScalar(o, o) {}
+
+  // Threads team_scan returns through volatile scratch; copy from volatile.
+  KOKKOS_FUNCTION StdPartitionCopyScalar(
+      volatile StdPartitionCopyScalar const& o)
+      : true_count_(o.true_count_), false_count_(o.false_count_) {}
+
+  KOKKOS_DEFAULTED_FUNCTION
+  StdPartitionCopyScalar(StdPartitionCopyScalar const&) = default;
+
+  KOKKOS_DEFAULTED_FUNCTION
+  StdPartitionCopyScalar& operator=(StdPartitionCopyScalar const&) = default;
+
+  // Threads team_scan writes through volatile scratch. Return void so GCC
+  // -Wvolatile does not warn on *volatile_ptr = rhs (discarded volatile ref).
+  KOKKOS_FUNCTION
+  void operator=(StdPartitionCopyScalar const& o) volatile {
+    true_count_  = o.true_count_;
+    false_count_ = o.false_count_;
+  }
+
+  KOKKOS_DEFAULTED_FUNCTION
+  StdPartitionCopyScalar(StdPartitionCopyScalar&&) = default;
+
+  KOKKOS_DEFAULTED_FUNCTION
+  StdPartitionCopyScalar& operator=(StdPartitionCopyScalar&&) = default;
+
+  KOKKOS_DEFAULTED_FUNCTION
+  ~StdPartitionCopyScalar() = default;
+
+  KOKKOS_FUNCTION
+  StdPartitionCopyScalar& operator+=(StdPartitionCopyScalar const& o) {
+    true_count_ += o.true_count_;
+    false_count_ += o.false_count_;
+    return *this;
+  }
+
+  KOKKOS_FUNCTION
+  StdPartitionCopyScalar operator+(StdPartitionCopyScalar const& o) const {
+    StdPartitionCopyScalar res;
+    res.true_count_  = true_count_ + o.true_count_;
+    res.false_count_ = false_count_ + o.false_count_;
+    return res;
+  }
 };
 
 template <class FirstFrom, class FirstDestTrue, class FirstDestFalse,
@@ -64,10 +124,7 @@ struct StdPartitionCopyFunctor {
   }
 
   KOKKOS_FUNCTION
-  void init(value_type& update) const {
-    update.true_count_  = 0;
-    update.false_count_ = 0;
-  }
+  void init(value_type& update) const { update = value_type{}; }
 
   KOKKOS_FUNCTION
   void join(value_type& update, const value_type& input) const {
@@ -106,7 +163,7 @@ partition_copy_exespace_impl(const std::string& label, const ExecutionSpace& ex,
   // run
   const auto num_elements =
       Kokkos::Experimental::distance(from_first, from_last);
-  typename func_type::value_type counts{0, 0};
+  typename func_type::value_type counts;
   ::Kokkos::parallel_scan(
       label, RangePolicy<ExecutionSpace>(ex, 0, num_elements),
       func_type(from_first, to_first_true, to_first_false, pred), counts);
@@ -143,27 +200,42 @@ partition_copy_team_impl(const TeamHandleType& teamHandle,
   const std::size_t num_elements =
       Kokkos::Experimental::distance(from_first, from_last);
 
-  // FIXME: there is no parallel_scan overload that accepts TeamThreadRange and
-  // return_value, so temporarily serial implementation is used
-  using counts_t  = ::Kokkos::pair<std::size_t, std::size_t>;
-  counts_t counts = {};
-  Kokkos::single(
-      Kokkos::PerTeam(teamHandle),
-      [=](counts_t& lcounts) {
-        lcounts = {};
-        for (std::size_t i = 0; i < num_elements; ++i) {
-          const auto& myval = from_first[i];
-          if (pred(myval)) {
-            to_first_true[lcounts.first++] = myval;
-          } else {
-            to_first_false[lcounts.second++] = myval;
+  if constexpr (stdalgo_must_use_kokkos_single_for_team_scan_v<
+                    typename TeamHandleType::execution_space>) {
+    using counts_t  = ::Kokkos::pair<std::size_t, std::size_t>;
+    counts_t counts = {};
+    Kokkos::single(
+        Kokkos::PerTeam(teamHandle),
+        [=](counts_t& lcounts) {
+          lcounts = {};
+          for (std::size_t i = 0; i < num_elements; ++i) {
+            const auto& myval = from_first[i];
+            if (pred(myval)) {
+              to_first_true[lcounts.first++] = myval;
+            } else {
+              to_first_false[lcounts.second++] = myval;
+            }
           }
-        }
-      },
-      counts);
-  // no barrier needed since single above broadcasts to all members
+        },
+        counts);
+    // no barrier needed since single above broadcasts to all members
+
+    return {to_first_true + counts.first, to_first_false + counts.second};
 
-  return {to_first_true + counts.first, to_first_false + counts.second};
+  } else {
+    using func_type =
+        StdPartitionCopyFunctor<InputIteratorType, OutputIteratorTrueType,
+                                OutputIteratorFalseType, PredicateType>;
+
+    typename func_type::value_type counts;
+    ::Kokkos::parallel_scan(
+        TeamThreadRange(teamHandle, 0, num_elements),
+        func_type(from_first, to_first_true, to_first_false, pred), counts);
+    // no barrier needed since reducing into counts
+
+    return {to_first_true + counts.true_count_,
+            to_first_false + counts.false_count_};
+  }
 }
 
 }  // namespace Impl
diff --git a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_PartitionPoint.hpp b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_PartitionPoint.hpp
index 635f1bb2099..0dd67a885b3 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_PartitionPoint.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_PartitionPoint.hpp
@@ -12,7 +12,6 @@ import kokkos.core;
 #endif
 #include "Kokkos_Constraints.hpp"
 #include "Kokkos_HelperPredicates.hpp"
-#include <std_algorithms/Kokkos_Distance.hpp>
 #include <string>
 
 namespace Kokkos {
diff --git a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_Reduce.hpp b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_Reduce.hpp
index 7da583841af..6b609a35eea 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_Reduce.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_Reduce.hpp
@@ -13,7 +13,6 @@ import kokkos.core;
 #include "Kokkos_Constraints.hpp"
 #include "Kokkos_HelperPredicates.hpp"
 #include "Kokkos_ReducerWithArbitraryJoinerNoNeutralElement.hpp"
-#include <std_algorithms/Kokkos_Distance.hpp>
 #include <string>
 
 namespace Kokkos {
diff --git a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_RemoveAllVariants.hpp b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_RemoveAllVariants.hpp
index 2001bc2c306..735838d9108 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_RemoveAllVariants.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_RemoveAllVariants.hpp
@@ -12,7 +12,6 @@ import kokkos.core;
 #endif
 #include "Kokkos_Constraints.hpp"
 #include "Kokkos_HelperPredicates.hpp"
-#include <std_algorithms/Kokkos_Distance.hpp>
 #include <std_algorithms/Kokkos_CountIf.hpp>
 #include <std_algorithms/Kokkos_CopyIf.hpp>
 #include <string>
diff --git a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_Replace.hpp b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_Replace.hpp
index d950169f1b6..7a3df5d49bc 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_Replace.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_Replace.hpp
@@ -12,7 +12,6 @@ import kokkos.core;
 #endif
 #include "Kokkos_Constraints.hpp"
 #include "Kokkos_HelperPredicates.hpp"
-#include <std_algorithms/Kokkos_Distance.hpp>
 #include <string>
 
 namespace Kokkos {
diff --git a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_ReplaceCopy.hpp b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_ReplaceCopy.hpp
index b038a5d556a..7cf0dd94ad5 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_ReplaceCopy.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_ReplaceCopy.hpp
@@ -12,7 +12,6 @@ import kokkos.core;
 #endif
 #include "Kokkos_Constraints.hpp"
 #include "Kokkos_HelperPredicates.hpp"
-#include <std_algorithms/Kokkos_Distance.hpp>
 #include <string>
 
 namespace Kokkos {
diff --git a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_ReplaceCopyIf.hpp b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_ReplaceCopyIf.hpp
index bb6305145b1..6ea9b119694 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_ReplaceCopyIf.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_ReplaceCopyIf.hpp
@@ -12,7 +12,6 @@ import kokkos.core;
 #endif
 #include "Kokkos_Constraints.hpp"
 #include "Kokkos_HelperPredicates.hpp"
-#include <std_algorithms/Kokkos_Distance.hpp>
 #include <string>
 
 namespace Kokkos {
diff --git a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_ReplaceIf.hpp b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_ReplaceIf.hpp
index e106d6536b9..847aa02dae8 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_ReplaceIf.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_ReplaceIf.hpp
@@ -12,7 +12,6 @@ import kokkos.core;
 #endif
 #include "Kokkos_Constraints.hpp"
 #include "Kokkos_HelperPredicates.hpp"
-#include <std_algorithms/Kokkos_Distance.hpp>
 #include <string>
 
 namespace Kokkos {
diff --git a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_Reverse.hpp b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_Reverse.hpp
index 3951cb54dba..06d9456f220 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_Reverse.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_Reverse.hpp
@@ -12,7 +12,6 @@ import kokkos.core;
 #endif
 #include "Kokkos_Constraints.hpp"
 #include "Kokkos_HelperPredicates.hpp"
-#include <std_algorithms/Kokkos_Distance.hpp>
 #include <string>
 
 namespace Kokkos {
diff --git a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_ReverseCopy.hpp b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_ReverseCopy.hpp
index 194ab1bf06d..c16c00c2f7e 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_ReverseCopy.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_ReverseCopy.hpp
@@ -12,7 +12,6 @@ import kokkos.core;
 #endif
 #include "Kokkos_Constraints.hpp"
 #include "Kokkos_HelperPredicates.hpp"
-#include <std_algorithms/Kokkos_Distance.hpp>
 #include <string>
 
 namespace Kokkos {
diff --git a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_Rotate.hpp b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_Rotate.hpp
index d13e10bef46..e1491f49d57 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_Rotate.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_Rotate.hpp
@@ -14,7 +14,6 @@ import kokkos.core;
 #include "Kokkos_HelperPredicates.hpp"
 #include "Kokkos_Reverse.hpp"
 #include <std_algorithms/Kokkos_Move.hpp>
-#include <std_algorithms/Kokkos_Distance.hpp>
 #include <string>
 
 namespace Kokkos {
diff --git a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_RotateCopy.hpp b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_RotateCopy.hpp
index cdd4084c65e..2224d90d253 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_RotateCopy.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_RotateCopy.hpp
@@ -12,7 +12,6 @@ import kokkos.core;
 #endif
 #include "Kokkos_Constraints.hpp"
 #include "Kokkos_HelperPredicates.hpp"
-#include <std_algorithms/Kokkos_Distance.hpp>
 #include <string>
 
 namespace Kokkos {
diff --git a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_Search.hpp b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_Search.hpp
index 9faaf5b6a54..37157fa0b67 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_Search.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_Search.hpp
@@ -13,7 +13,6 @@ import kokkos.core;
 #include "Kokkos_Constraints.hpp"
 #include "Kokkos_HelperPredicates.hpp"
 #include <std_algorithms/Kokkos_Equal.hpp>
-#include <std_algorithms/Kokkos_Distance.hpp>
 #include <string>
 
 namespace Kokkos {
diff --git a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_SearchN.hpp b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_SearchN.hpp
index 7da2f5d806f..23ab365773a 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_SearchN.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_SearchN.hpp
@@ -14,7 +14,6 @@ import kokkos.core;
 #include "Kokkos_Constraints.hpp"
 #include "Kokkos_HelperPredicates.hpp"
 #include "Kokkos_AllOfAnyOfNoneOf.hpp"
-#include <std_algorithms/Kokkos_Distance.hpp>
 #include <string>
 
 namespace Kokkos {
diff --git a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_ShiftLeft.hpp b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_ShiftLeft.hpp
index 36eb6665965..79449381284 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_ShiftLeft.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_ShiftLeft.hpp
@@ -13,7 +13,6 @@ import kokkos.core;
 #include "Kokkos_Constraints.hpp"
 #include "Kokkos_HelperPredicates.hpp"
 #include <std_algorithms/Kokkos_Move.hpp>
-#include <std_algorithms/Kokkos_Distance.hpp>
 #include <string>
 
 namespace Kokkos {
diff --git a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_ShiftRight.hpp b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_ShiftRight.hpp
index f88c1b98401..895474a0867 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_ShiftRight.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_ShiftRight.hpp
@@ -13,7 +13,6 @@ import kokkos.core;
 #include "Kokkos_Constraints.hpp"
 #include "Kokkos_HelperPredicates.hpp"
 #include <std_algorithms/Kokkos_Move.hpp>
-#include <std_algorithms/Kokkos_Distance.hpp>
 #include <string>
 
 namespace Kokkos {
diff --git a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_SwapRanges.hpp b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_SwapRanges.hpp
index 5a995150c81..2770347ae54 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_SwapRanges.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_SwapRanges.hpp
@@ -12,7 +12,6 @@ import kokkos.core;
 #endif
 #include "Kokkos_Constraints.hpp"
 #include "Kokkos_HelperPredicates.hpp"
-#include <std_algorithms/Kokkos_Distance.hpp>
 #include <string>
 
 namespace Kokkos {
diff --git a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_Transform.hpp b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_Transform.hpp
index 5eac7c91342..358fcc0e36b 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_Transform.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_Transform.hpp
@@ -12,7 +12,6 @@ import kokkos.core;
 #endif
 #include "Kokkos_Constraints.hpp"
 #include "Kokkos_HelperPredicates.hpp"
-#include <std_algorithms/Kokkos_Distance.hpp>
 #include <string>
 
 namespace Kokkos {
diff --git a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_TransformExclusiveScan.hpp b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_TransformExclusiveScan.hpp
index abef3d8e64a..3ad4862dc71 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_TransformExclusiveScan.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_TransformExclusiveScan.hpp
@@ -14,7 +14,6 @@ import kokkos.core;
 #include "Kokkos_HelperPredicates.hpp"
 #include "Kokkos_ValueWrapperForNoNeutralElement.hpp"
 #include "Kokkos_FunctorsForExclusiveScan.hpp"
-#include <std_algorithms/Kokkos_Distance.hpp>
 #include <string>
 
 namespace Kokkos {
diff --git a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_TransformInclusiveScan.hpp b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_TransformInclusiveScan.hpp
index 6ce5bf2a0ce..32cab336983 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_TransformInclusiveScan.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_TransformInclusiveScan.hpp
@@ -14,7 +14,6 @@ import kokkos.core;
 #include "Kokkos_HelperPredicates.hpp"
 #include "Kokkos_ValueWrapperForNoNeutralElement.hpp"
 #include "Kokkos_IdentityReferenceUnaryFunctor.hpp"
-#include <std_algorithms/Kokkos_Distance.hpp>
 #include <string>
 
 namespace Kokkos {
diff --git a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_TransformReduce.hpp b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_TransformReduce.hpp
index 9c512863929..b9c432809bd 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_TransformReduce.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_TransformReduce.hpp
@@ -12,7 +12,6 @@ import kokkos.core;
 #endif
 #include "Kokkos_Constraints.hpp"
 #include "Kokkos_HelperPredicates.hpp"
-#include <std_algorithms/Kokkos_Distance.hpp>
 #include <string>
 
 namespace Kokkos {
diff --git a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_Unique.hpp b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_Unique.hpp
index 6c955922de8..3a73958a0a5 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_Unique.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_Unique.hpp
@@ -13,7 +13,6 @@ import kokkos.core;
 #include "Kokkos_Constraints.hpp"
 #include "Kokkos_HelperPredicates.hpp"
 #include <std_algorithms/Kokkos_Move.hpp>
-#include <std_algorithms/Kokkos_Distance.hpp>
 #include <std_algorithms/Kokkos_AdjacentFind.hpp>
 #include <string>
 
diff --git a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_UniqueCopy.hpp b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_UniqueCopy.hpp
index 7d8d38e2ad9..2b3e02344ab 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_UniqueCopy.hpp
+++ b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_UniqueCopy.hpp
@@ -14,7 +14,6 @@ import kokkos.core;
 #include "Kokkos_HelperPredicates.hpp"
 #include "Kokkos_MustUseKokkosSingleInTeam.hpp"
 #include "Kokkos_CopyCopyN.hpp"
-#include <std_algorithms/Kokkos_Distance.hpp>
 #include <string>
 
 namespace Kokkos {
diff --git a/lib/kokkos/algorithms/unit_tests/TestBinSortA.hpp b/lib/kokkos/algorithms/unit_tests/TestBinSortA.hpp
index 7ae61535de0..34f9d8570ad 100644
--- a/lib/kokkos/algorithms/unit_tests/TestBinSortA.hpp
+++ b/lib/kokkos/algorithms/unit_tests/TestBinSortA.hpp
@@ -204,8 +204,7 @@ void test_sort_integer_overflow() {
 
   // array with two extrema in reverse order to expose integer overflow bug in
   // bin calculation
-  T a[2]  = {Kokkos::Experimental::finite_max<T>::value,
-             Kokkos::Experimental::finite_min<T>::value};
+  T a[2]  = {Kokkos::finite_max<T>::value, Kokkos::finite_min<T>::value};
   auto vd = Kokkos::create_mirror_view_and_copy(
       ExecutionSpace(), Kokkos::View<T[2], Kokkos::HostSpace>(a));
   Kokkos::sort(vd);
diff --git a/lib/kokkos/algorithms/unit_tests/TestRandom.hpp b/lib/kokkos/algorithms/unit_tests/TestRandom.hpp
index 0057a389c40..d58981ce949 100644
--- a/lib/kokkos/algorithms/unit_tests/TestRandom.hpp
+++ b/lib/kokkos/algorithms/unit_tests/TestRandom.hpp
@@ -265,13 +265,13 @@ struct test_random_scalar {
           variance_expect / (result.variance / num_draws / 3) - 1.0;
       double covariance_eps =
           result.covariance / num_draws / 2 / variance_expect;
-#if defined(KOKKOS_BHALF_T_IS_FLOAT) && !KOKKOS_BHALF_T_IS_FLOAT
+#if !KOKKOS_BHALF_T_IS_FLOAT
       if (!std::is_same_v<Scalar, Kokkos::Experimental::bhalf_t>) {
 #endif
         EXPECT_LT(std::abs(mean_eps), tolerance);
         EXPECT_LT(std::abs(variance_eps), 1.5 * tolerance);
         EXPECT_LT(std::abs(covariance_eps), 2.0 * tolerance);
-#if defined(KOKKOS_BHALF_T_IS_FLOAT) && !KOKKOS_BHALF_T_IS_FLOAT
+#if !KOKKOS_BHALF_T_IS_FLOAT
       }
 #endif
     }
@@ -296,7 +296,7 @@ struct test_random_scalar {
       double covariance_eps =
           (result.covariance / HIST_DIM1D - covariance_expect) / mean_expect;
 
-#if defined(KOKKOS_HALF_T_IS_FLOAT) && !KOKKOS_HALF_T_IS_FLOAT
+#if !KOKKOS_HALF_T_IS_FLOAT
       if (std::is_same_v<Scalar, Kokkos::Experimental::half_t>) {
         mean_eps_expect       = 0.0003;
         variance_eps_expect   = 1.0;
@@ -304,13 +304,13 @@ struct test_random_scalar {
       }
 #endif
 
-#if defined(KOKKOS_BHALF_T_IS_FLOAT) && !KOKKOS_BHALF_T_IS_FLOAT
+#if !KOKKOS_BHALF_T_IS_FLOAT
       if (!std::is_same_v<Scalar, Kokkos::Experimental::bhalf_t>) {
 #endif
         EXPECT_LT(std::abs(mean_eps), mean_eps_expect);
         EXPECT_LT(std::abs(variance_eps), variance_eps_expect);
         EXPECT_LT(std::abs(covariance_eps), covariance_eps_expect);
-#if defined(KOKKOS_BHALF_T_IS_FLOAT) && !KOKKOS_BHALF_T_IS_FLOAT
+#if !KOKKOS_BHALF_T_IS_FLOAT
       }
 #endif
 
@@ -342,19 +342,19 @@ struct test_random_scalar {
       double covariance_eps =
           (result.covariance / HIST_DIM1D - covariance_expect) / mean_expect;
 
-#if defined(KOKKOS_HALF_T_IS_FLOAT) && !KOKKOS_HALF_T_IS_FLOAT
+#if !KOKKOS_HALF_T_IS_FLOAT
       if (std::is_same_v<Scalar, Kokkos::Experimental::half_t>) {
         variance_factor = 7;
       }
 #endif
 
-#if defined(KOKKOS_BHALF_T_IS_FLOAT) && !KOKKOS_BHALF_T_IS_FLOAT
+#if !KOKKOS_BHALF_T_IS_FLOAT
       if (!std::is_same_v<Scalar, Kokkos::Experimental::bhalf_t>) {
 #endif
         EXPECT_LT(std::abs(mean_eps), tolerance);
         EXPECT_LT(std::abs(variance_eps), variance_factor);
         EXPECT_LT(std::abs(covariance_eps), variance_factor);
-#if defined(KOKKOS_BHALF_T_IS_FLOAT) && !KOKKOS_BHALF_T_IS_FLOAT
+#if !KOKKOS_BHALF_T_IS_FLOAT
       }
 #endif
 
@@ -592,6 +592,105 @@ void test_async_initialization(Args... args) {
                                 "match stream from default constructed pool";
 }
 
+template <class ExecutionSpace, class Pool>
+void test_offset_stream() {
+  // using 2D View here to reuse functions from other test
+  using ViewType = Kokkos::View<uint64_t**, ExecutionSpace>;
+
+  // arbitrary values for the test
+  const int seed = 8432348;
+
+  const int num_streams         = 123456;
+  const int samples_per_streams = 100;
+
+  // use default execution space instance to generate reference values
+  Pool ref_pool(seed, num_streams);
+
+  ViewType ref_vals("Vals", num_streams, samples_per_streams);
+  Kokkos::parallel_for(Kokkos::RangePolicy<ExecutionSpace>(0, num_streams),
+                       generate_random_stream<ExecutionSpace, Pool>(
+                           ref_vals, ref_pool, samples_per_streams, true));
+  Kokkos::fence();
+
+  // create two, distinct ExecutionSpace instances
+  auto instances =
+      Kokkos::Experimental::partition_space(ExecutionSpace{}, 1, 1);
+
+  // divide number of streams in halves
+  const int streams_half = num_streams / 2;
+
+  // give a half to a pool on first instance
+  Pool rand_pool_A(instances.at(0), seed, streams_half);
+
+  // and the other half to a pool on second instance with an offset
+  const int offset = num_streams - streams_half;
+  Pool rand_pool_B(instances.at(1), seed, offset, streams_half);
+
+  std::size_t mismatches;
+  // compare values in stream of rand_pool_A with ref_vals(0, streams_half)
+  Kokkos::parallel_reduce(
+      Kokkos::RangePolicy<ExecutionSpace>(instances.at(0), 0, streams_half),
+      compare_random_streams<ExecutionSpace, Pool>(ref_vals, rand_pool_A,
+                                                   samples_per_streams),
+      mismatches);
+
+  EXPECT_EQ(mismatches, 0lu)
+      << "First half of reference streams doesn't match streams of pool A";
+
+  // compare values in stream of rand_pool_B with ref_vals(streams_half,
+  // num_streams)
+  auto last_half_range = std::make_pair(offset, num_streams);
+  auto sub_refs = Kokkos::subview(ref_vals, last_half_range, Kokkos::ALL);
+
+  Kokkos::parallel_reduce(
+      Kokkos::RangePolicy<ExecutionSpace>(instances.at(1), 0, streams_half),
+      compare_random_streams<ExecutionSpace, Pool>(sub_refs, rand_pool_B,
+                                                   samples_per_streams),
+      mismatches);
+
+  EXPECT_EQ(mismatches, 0lu)
+      << "Second half of reference streams doesn't match streams of pool B";
+}
+
+// Test rand/rand64 with ranges that previously caused signed-overflow UB.
+template <class GeneratorPool>
+void test_rand_range_overflow() {
+  using exec_space = typename GeneratorPool::device_type::execution_space;
+  using gen_type   = typename GeneratorPool::generator_type;
+
+  constexpr int32_t start32 = -gen_type::MAX_RAND - 1;
+  constexpr int32_t end32   = gen_type::MAX_RAND;
+  constexpr int64_t start64 = -gen_type::MAX_RAND64 - 1;
+  constexpr int64_t end64   = gen_type::MAX_RAND64;
+
+  GeneratorPool pool(42);
+
+  int64_t n_nonmin32 = 0;
+  Kokkos::parallel_reduce(
+      "test_rand_range_overflow_32", Kokkos::RangePolicy<exec_space>(0, 1000),
+      KOKKOS_LAMBDA(int /*i*/, int64_t& n) {
+        auto gen = pool.get_state();
+        for (int k = 0; k < 64; ++k)
+          if (gen.rand(start32, end32) != start32) ++n;
+        pool.free_state(gen);
+      },
+      n_nonmin32);
+  EXPECT_GT(n_nonmin32, 0) << "rand(INT_MIN,INT_MAX) always returned INT_MIN";
+
+  int64_t n_nonmin64 = 0;
+  Kokkos::parallel_reduce(
+      "test_rand_range_overflow_64", Kokkos::RangePolicy<exec_space>(0, 1000),
+      KOKKOS_LAMBDA(int /*i*/, int64_t& n) {
+        auto gen = pool.get_state();
+        for (int k = 0; k < 64; ++k)
+          if (gen.rand64(start64, end64) != start64) ++n;
+        pool.free_state(gen);
+      },
+      n_nonmin64);
+  EXPECT_GT(n_nonmin64, 0)
+      << "rand64(INT64_MIN,INT64_MAX) always returned INT64_MIN";
+}
+
 }  // namespace AlgoRandomImpl
 
 TEST(TEST_CATEGORY, Random_XorShift64) {
@@ -632,6 +731,46 @@ TEST(TEST_CATEGORY, Random_XorShift1024_0) {
       .run();
 }
 
+TEST(TEST_CATEGORY, Random_SFC64) {
+  using ExecutionSpace = TEST_EXECSPACE;
+
+#if defined(KOKKOS_ENABLE_SYCL)
+  GTEST_SKIP() << "Failing on Intel GPUs";  // FIXME_SYCL
+  const int num_draws = 14203454;
+#elif defined(KOKKOS_ENABLE_CUDA) || defined(KOKKOS_ENABLE_HIP)
+  const int num_draws = 132141141;
+#else  // SERIAL, HPX, OPENMP
+  const int num_draws = 10240000;
+#endif
+  AlgoRandomImpl::test_random<Kokkos::Random_SFC64_Pool<ExecutionSpace>>(
+      num_draws);
+  AlgoRandomImpl::test_random<Kokkos::Random_SFC64_Pool<
+      Kokkos::Device<ExecutionSpace, typename ExecutionSpace::memory_space>>>(
+      num_draws);
+  AlgoRandomImpl::TestDynRankView<ExecutionSpace,
+                                  Kokkos::Random_SFC64_Pool<ExecutionSpace>>(
+      10000)
+      .run();
+}
+
+TEST(TEST_CATEGORY, Random_XorShift64_rand_range_overflow) {
+  AlgoRandomImpl::test_rand_range_overflow<
+      Kokkos::Random_XorShift64_Pool<TEST_EXECSPACE>>();
+}
+
+TEST(TEST_CATEGORY, Random_XorShift1024_rand_range_overflow) {
+  AlgoRandomImpl::test_rand_range_overflow<
+      Kokkos::Random_XorShift1024_Pool<TEST_EXECSPACE>>();
+}
+
+TEST(TEST_CATEGORY, Random_SFC64_rand_range_overflow) {
+#if defined(KOKKOS_ENABLE_SYCL)
+  GTEST_SKIP() << "Failing on Intel GPUs";  // FIXME_SYCL
+#endif
+  AlgoRandomImpl::test_rand_range_overflow<
+      Kokkos::Random_SFC64_Pool<TEST_EXECSPACE>>();
+}
+
 TEST(TEST_CATEGORY, Multi_streams) {
   using ExecutionSpace = TEST_EXECSPACE;
 #if defined(KOKKOS_ENABLE_SYCL) && defined(KOKKOS_IMPL_ARCH_NVIDIA_GPU)
@@ -643,15 +782,33 @@ TEST(TEST_CATEGORY, Multi_streams) {
   using Pool64   = Kokkos::Random_XorShift64_Pool<ExecutionSpace>;
   using Pool1024 = Kokkos::Random_XorShift1024_Pool<ExecutionSpace>;
 
+  using SFC64Pool = Kokkos::Random_SFC64_Pool<ExecutionSpace>;
+
   AlgoRandomImpl::test_duplicate_stream<ExecutionSpace, Pool64>();
   AlgoRandomImpl::test_duplicate_stream<ExecutionSpace, Pool1024>();
 
+  AlgoRandomImpl::test_duplicate_stream<ExecutionSpace, SFC64Pool>();
+
   // Test with construction from seed
   AlgoRandomImpl::test_async_initialization<ExecutionSpace, Pool64>(42);
   AlgoRandomImpl::test_async_initialization<ExecutionSpace, Pool1024>(42);
+
   // Test with construction from seed and num_states
   AlgoRandomImpl::test_async_initialization<ExecutionSpace, Pool64>(42, 1);
   AlgoRandomImpl::test_async_initialization<ExecutionSpace, Pool1024>(42, 1);
+
+  // FIXME : The tests fail because the get_state(state_idx) method does not
+  // acquire state locks.
+  // AlgoRandomImpl::test_async_initialization<ExecutionSpace, SFC64Pool>(42);
+  // AlgoRandomImpl::test_async_initialization<ExecutionSpace, SFC64Pool>(42,
+  // 1);
+}
+
+TEST(TEST_CATEGORY, Offset_streams) {
+  using ExecutionSpace = TEST_EXECSPACE;
+  using SFC64Pool      = Kokkos::Random_SFC64_Pool<ExecutionSpace>;
+
+  AlgoRandomImpl::test_offset_stream<ExecutionSpace, SFC64Pool>();
 }
 
 }  // namespace Test
diff --git a/lib/kokkos/algorithms/unit_tests/TestRandomAccessIterator.cpp b/lib/kokkos/algorithms/unit_tests/TestRandomAccessIterator.cpp
index 8c15262971c..ef6fb947d0e 100644
--- a/lib/kokkos/algorithms/unit_tests/TestRandomAccessIterator.cpp
+++ b/lib/kokkos/algorithms/unit_tests/TestRandomAccessIterator.cpp
@@ -2,8 +2,11 @@
 // SPDX-FileCopyrightText: Copyright Contributors to the Kokkos project
 
 #include <TestStdAlgorithmsCommon.hpp>
+#include <Kokkos_Macros.hpp>
 #ifdef KOKKOS_ENABLE_EXPERIMENTAL_CXX20_MODULES
-#include <std_algorithms/impl/Kokkos_RandomAccessIterator.hpp>
+import kokkos.core_impl;
+#else
+#include <Kokkos_Iterator.hpp>
 #endif
 
 namespace KE = Kokkos::Experimental;
diff --git a/lib/kokkos/algorithms/unit_tests/TestSort.hpp b/lib/kokkos/algorithms/unit_tests/TestSort.hpp
index 4d39fa7fccb..e6aa20af219 100644
--- a/lib/kokkos/algorithms/unit_tests/TestSort.hpp
+++ b/lib/kokkos/algorithms/unit_tests/TestSort.hpp
@@ -194,8 +194,7 @@ template <class ExecutionSpace, class T>
 void test_sort_integer_overflow() {
   // array with two extrema in reverse order to expose integer overflow bug in
   // bin calculation
-  T a[2]  = {Kokkos::Experimental::finite_max<T>::value,
-             Kokkos::Experimental::finite_min<T>::value};
+  T a[2]  = {Kokkos::finite_max<T>::value, Kokkos::finite_min<T>::value};
   auto vd = Kokkos::create_mirror_view_and_copy(
       ExecutionSpace(), Kokkos::View<T[2], Kokkos::HostSpace>(a));
   Kokkos::sort(vd);
diff --git a/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsAdjacentDifference.cpp b/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsAdjacentDifference.cpp
index 9c7124c04a4..e5dde006bf0 100644
--- a/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsAdjacentDifference.cpp
+++ b/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsAdjacentDifference.cpp
@@ -2,7 +2,6 @@
 // SPDX-FileCopyrightText: Copyright Contributors to the Kokkos project
 
 #include <TestStdAlgorithmsCommon.hpp>
-#include <std_algorithms/Kokkos_BeginEnd.hpp>
 #include <std_algorithms/Kokkos_AdjacentDifference.hpp>
 #include <utility>
 #include <numeric>
diff --git a/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsAdjacentFind.cpp b/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsAdjacentFind.cpp
index f2bb9da821c..e9df216c8b4 100644
--- a/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsAdjacentFind.cpp
+++ b/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsAdjacentFind.cpp
@@ -2,7 +2,6 @@
 // SPDX-FileCopyrightText: Copyright Contributors to the Kokkos project
 
 #include <TestStdAlgorithmsCommon.hpp>
-#include <std_algorithms/Kokkos_BeginEnd.hpp>
 #include "std_algorithms/Kokkos_AdjacentFind.hpp"
 #include <utility>
 
diff --git a/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsAllAnyNoneOf.cpp b/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsAllAnyNoneOf.cpp
index 9434f3bdb5f..e10f60cca08 100644
--- a/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsAllAnyNoneOf.cpp
+++ b/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsAllAnyNoneOf.cpp
@@ -2,7 +2,6 @@
 // SPDX-FileCopyrightText: Copyright Contributors to the Kokkos project
 
 #include <TestStdAlgorithmsCommon.hpp>
-#include <std_algorithms/Kokkos_BeginEnd.hpp>
 #include <std_algorithms/Kokkos_AllOf.hpp>
 #include <std_algorithms/Kokkos_AnyOf.hpp>
 #include <std_algorithms/Kokkos_NoneOf.hpp>
diff --git a/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsMoveBackward.cpp b/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsMoveBackward.cpp
index 9ca5fc52dc9..5ffaac51d4b 100644
--- a/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsMoveBackward.cpp
+++ b/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsMoveBackward.cpp
@@ -63,7 +63,7 @@ void run_single_scenario(const InfoType& scenario_info, int apiId) {
 
   // check
   auto v2_h = create_host_space_copy(v2);
-  for (std::size_t j = 0; j < v2_h.extent(1); ++j) {
+  for (std::size_t j = 0; j < v2_h.extent(0); ++j) {
     if (j < 5) {
       EXPECT_TRUE(v2_h(j) == static_cast<ValueType>(0));
     } else {
diff --git a/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamInclusiveScan.cpp b/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamInclusiveScan.cpp
index 36b76b83fd4..5d9b2d01359 100644
--- a/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamInclusiveScan.cpp
+++ b/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamInclusiveScan.cpp
@@ -2,7 +2,7 @@
 // SPDX-FileCopyrightText: Copyright Contributors to the Kokkos project
 
 #include <TestStdAlgorithmsCommon.hpp>
-#include "std_algorithms/Kokkos_BeginEnd.hpp"
+#include "std_algorithms/Kokkos_InclusiveScan.hpp"
 
 namespace Test {
 namespace stdalgos {
diff --git a/lib/kokkos/benchmarks/stream/stream-kokkos.cpp b/lib/kokkos/benchmarks/stream/stream-kokkos.cpp
index a10de4e96a6..2c55532cc89 100644
--- a/lib/kokkos/benchmarks/stream/stream-kokkos.cpp
+++ b/lib/kokkos/benchmarks/stream/stream-kokkos.cpp
@@ -6,8 +6,6 @@
 #include <cstdlib>
 #include <cmath>
 
-#include <sys/time.h>
-
 #define STREAM_ARRAY_SIZE 100000000
 #define STREAM_NTIMES 20
 
diff --git a/lib/kokkos/benchmarks/view_copy_constructor/view_copy_constructor.cpp b/lib/kokkos/benchmarks/view_copy_constructor/view_copy_constructor.cpp
index 7d4431b2740..c400e669279 100644
--- a/lib/kokkos/benchmarks/view_copy_constructor/view_copy_constructor.cpp
+++ b/lib/kokkos/benchmarks/view_copy_constructor/view_copy_constructor.cpp
@@ -10,7 +10,6 @@
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include <sys/time.h>
 #include <Kokkos_Macros.hpp>
 #ifdef KOKKOS_ENABLE_EXPERIMENTAL_CXX20_MODULES
 import kokkos.core;
diff --git a/lib/kokkos/bin/kokkos_launch_compiler b/lib/kokkos/bin/kokkos_launch_compiler
index ee3c29e96d3..975e11a0c4a 100755
--- a/lib/kokkos/bin/kokkos_launch_compiler
+++ b/lib/kokkos/bin/kokkos_launch_compiler
@@ -39,7 +39,7 @@ done
 # if Kokkos compiler is not passed, someone is probably trying to invoke it directly
 if [ -z "${1}" ]; then
     echo -e "\n${BASH_SOURCE[0]} was invoked without the Kokkos compiler as the first argument."
-    echo "This script is not indended to be directly invoked by any mechanism other"
+    echo "This script is not intended to be directly invoked by any mechanism other"
     echo -e "than through a RULE_LAUNCH_COMPILE or RULE_LAUNCH_LINK property set in CMake.\n"
     exit 1
 fi
diff --git a/lib/kokkos/bin/nvcc_wrapper b/lib/kokkos/bin/nvcc_wrapper
index ffb6fd8293e..7972e2c84ba 100755
--- a/lib/kokkos/bin/nvcc_wrapper
+++ b/lib/kokkos/bin/nvcc_wrapper
@@ -286,11 +286,11 @@ do
   # -Werror=kind,... will be split into two parts, those kinds that belong to nvcc (see above) go there, while all others go towards the host compiler
   -Werror=*)
     kinds_str="${1:8}" # strip -Werror=
-    IFS="," read -r -a kinds <<< ${kinds_str}
+    IFS="," read -r -a kinds <<< "${kinds_str}"
     first_werror_cuda=1
     first_werror_host=1
     xcompiler_args_werror=
-    # loop over all kinds that are sparated via ','
+    # loop over all kinds that are separated via ','
     for kind in "${kinds[@]}"
     do
       case ${kind} in
@@ -345,7 +345,7 @@ do
     std_flag=$corrected_std_flag
     shared_args="$shared_args $std_flag"
     ;;
-  --std=c++11|-std=c++11|--std=c++14|-std=c++14|--std=c++17|-std=c++17|--std=c++20|-std=c++20)
+  --std=c++11|-std=c++11|--std=c++14|-std=c++14|--std=c++17|-std=c++17|--std=c++20|-std=c++20|--std=c++23|-std=c++23)
     if [ -n "$std_flag" ]; then
        warn_std_flag
        shared_args=${shared_args/ $std_flag/}
@@ -368,13 +368,13 @@ do
   -A)
     ;;
 
-  #strip of -std=c++98 due to nvcc warnings and Tribits will place both -std=c++11 and -std=c++98
+  #strip off -std=c++98 due to nvcc warnings and Tribits will place both -std=c++11 and -std=c++98
   -std=c++98|--std=c++98)
     ;;
-  #strip of pedantic because it produces endless warnings about #LINE added by the preprocessor
+  #strip off pedantic because it produces endless warnings about #LINE added by the preprocessor
   -pedantic|-pedantic-errors|-Wpedantic|-ansi)
     ;;
-  #strip of -Woverloaded-virtual to avoid "cc1: warning: command line option ‘-Woverloaded-virtual’ is valid for C++/ObjC++ but not for C"
+  #strip off -Woverloaded-virtual to avoid "cc1: warning: command line option ‘-Woverloaded-virtual’ is valid for C++/ObjC++ but not for C"
   -Woverloaded-virtual)
     ;;
   #strip -Xcompiler because we add it
@@ -448,7 +448,7 @@ do
     fi
     ;;
   #Handle -code argument (if its not set use a default) this is the version with = sign
-  -code*)
+  -code=*)
     cuda_args="$cuda_args $1"
     ;;
   #Handle -code argument (if its not set use a default) this is the version without = sign
@@ -490,6 +490,12 @@ do
     object_files="$object_files $1"
     object_files_xlinker="$object_files_xlinker -Xlinker $1"
     ;;
+  # Handle response files
+  @*.rsp)
+    rsp_file="${1#@}"
+    # Need $1 at the start so it gets shifted out instead of the first thing in the rsp file
+    set -- $1 $(cat "$rsp_file") "${@:2}"
+    ;;
   #Handle object files which always need to use "-Xlinker": -x cu applies to all input files, so give them to linker, except if only linking
   @*|*.dylib)
     object_files="$object_files -Xlinker $1"
@@ -522,6 +528,7 @@ fi
 
 #Remove duplicate object files
 if [ $remove_duplicate_link_files -eq 1 ]; then
+object_files_reverse=""
 for obj in $object_files
 do
   object_files_reverse="$obj $object_files_reverse"
diff --git a/lib/kokkos/cmake/KokkosConfigCommon.cmake.in b/lib/kokkos/cmake/KokkosConfigCommon.cmake.in
index a384ecc6188..c798608ded2 100644
--- a/lib/kokkos/cmake/KokkosConfigCommon.cmake.in
+++ b/lib/kokkos/cmake/KokkosConfigCommon.cmake.in
@@ -24,6 +24,7 @@ endforeach()
 foreach(OPT ${Kokkos_OPTIONS})
   set(Kokkos_ENABLE_${OPT} ON)
 endforeach()
+set(_kokkos_removed_OPTIONS CUDA_LAMBDA)
 
 if(Kokkos_ENABLE_CUDA)
   set(Kokkos_CUDA_ARCHITECTURES @KOKKOS_CUDA_ARCHITECTURES@)
@@ -99,20 +100,29 @@ function(kokkos_check)
   set(KOKKOS_CHECK_SUCCESS TRUE)
   foreach(arg ${REQUESTED_ARGS})
     set(MISSING_OPTIONS "")
+    set(_found_removed_options)
     foreach(requested ${KOKKOS_CHECK_${arg}})
       set(FOUND_MATCHING_OPTION FALSE)
+      string(TOUPPER ${requested} REQUESTED_UC)
       foreach(provided ${Kokkos_${arg}})
-        string(TOUPPER ${requested} REQUESTED_UC)
         string(TOUPPER ${provided} PROVIDED_UC)
         if(PROVIDED_UC STREQUAL REQUESTED_UC)
           set(FOUND_MATCHING_OPTION TRUE)
         endif()
       endforeach()
       if(NOT FOUND_MATCHING_OPTION)
-        list(APPEND MISSING_OPTIONS ${requested})
-        set(KOKKOS_CHECK_SUCCESS FALSE)
+        if(REQUESTED_UC IN_LIST _kokkos_removed_${arg})
+          list(APPEND _found_removed_options ${requested})
+        else()
+          list(APPEND MISSING_OPTIONS ${requested})
+          set(KOKKOS_CHECK_SUCCESS FALSE)
+        endif()
       endif()
+
     endforeach()
+    if(_found_removed_options)
+      message(DEPRECATION "The following options have been removed from Kokkos_${arg}: ${_found_removed_options}")
+    endif()
     if(NOT KOKKOS_CHECK_SUCCESS AND NOT KOKKOS_CHECK_RETURN_VALUE)
       message(STATUS "Could NOT find Kokkos_${arg} (missing: ${MISSING_OPTIONS})")
     endif()
diff --git a/lib/kokkos/cmake/KokkosCore_config.h.in b/lib/kokkos/cmake/KokkosCore_config.h.in
index 49c9f85977a..d612be27079 100644
--- a/lib/kokkos/cmake/KokkosCore_config.h.in
+++ b/lib/kokkos/cmake/KokkosCore_config.h.in
@@ -10,7 +10,7 @@
 // KOKKOS_VERSION / 100 % 100 is the minor version
 // KOKKOS_VERSION / 10000 is the major version
 #cmakedefine KOKKOS_VERSION @KOKKOS_VERSION@
-// Not using #cmakedefine below because a "0" FOO version number
+// Not using cmakedefine below because a "0" FOO version number
 // yields /* undef KOKKOS_VERSION_FOO */
 #define KOKKOS_VERSION_MAJOR @KOKKOS_VERSION_MAJOR@
 #define KOKKOS_VERSION_MINOR @KOKKOS_VERSION_MINOR@
@@ -27,6 +27,7 @@
 #cmakedefine KOKKOS_ENABLE_HIP
 #cmakedefine KOKKOS_ENABLE_HPX
 #cmakedefine KOKKOS_ENABLE_SYCL
+#cmakedefine KOKKOS_ENABLE_NEXTSILICON
 
 /* General Settings */
 #cmakedefine KOKKOS_ENABLE_CXX20
@@ -46,7 +47,6 @@
 #cmakedefine KOKKOS_ENABLE_OPENACC_FORCE_HOST_AS_DEVICE
 #cmakedefine KOKKOS_ENABLE_IMPL_HPX_ASYNC_DISPATCH
 #cmakedefine KOKKOS_ENABLE_DEBUG
-#cmakedefine KOKKOS_ENABLE_DEBUG_DUALVIEW_MODIFY_CHECK  // deprecated
 #cmakedefine KOKKOS_ENABLE_DEBUG_BOUNDS_CHECK
 #cmakedefine KOKKOS_ENABLE_TUNING
 #cmakedefine KOKKOS_ENABLE_DEPRECATED_CODE_4
@@ -148,7 +148,10 @@
 #cmakedefine KOKKOS_ARCH_AMD_GFX950
 #cmakedefine KOKKOS_ARCH_AMD_GFX1030
 #cmakedefine KOKKOS_ARCH_AMD_GFX1100
+#cmakedefine KOKKOS_ARCH_AMD_GFX1101
 #cmakedefine KOKKOS_ARCH_AMD_GFX1103
+#cmakedefine KOKKOS_ARCH_AMD_GFX1151
+#cmakedefine KOKKOS_ARCH_AMD_GFX1152
 #cmakedefine KOKKOS_ARCH_AMD_GFX1201
 #cmakedefine KOKKOS_ARCH_AMD_GPU "@KOKKOS_ARCH_AMD_GPU@"
 #cmakedefine KOKKOS_ARCH_VEGA // deprecated
diff --git a/lib/kokkos/cmake/Modules/FindTPLNEXTAPI.cmake b/lib/kokkos/cmake/Modules/FindTPLNEXTAPI.cmake
new file mode 100644
index 00000000000..2a8fd17b868
--- /dev/null
+++ b/lib/kokkos/cmake/Modules/FindTPLNEXTAPI.cmake
@@ -0,0 +1,22 @@
+# Nextapi shared object and header both reside under NEXT_HOME directory
+# Library under ${NEXT_HOME}/lib
+# Headers under ${NEXT_HOME}/include
+
+# FIXME_NEXTSILICON: See NextSilicon ticket CS-682
+
+if(DEFINED ENV{NEXT_HOME})
+  set(NEXT_HOME_PATH $ENV{NEXT_HOME})
+else()
+  # Give a default path in case env is not define.
+  set(NEXT_HOME_PATH /opt/nextsilicon)
+endif()
+
+kokkos_find_imported(
+  NEXTAPI
+  LIBRARY
+  nextapi
+  LIBRARY_PATHS
+  ${NEXT_HOME_PATH}
+  HEADER_PATHS
+  ${NEXT_HOME_PATH}
+)
diff --git a/lib/kokkos/cmake/Modules/FindTPLROCTHRUST.cmake b/lib/kokkos/cmake/Modules/FindTPLROCTHRUST.cmake
index b56b36e1f7c..6bfb906af9d 100644
--- a/lib/kokkos/cmake/Modules/FindTPLROCTHRUST.cmake
+++ b/lib/kokkos/cmake/Modules/FindTPLROCTHRUST.cmake
@@ -1,4 +1,4 @@
-find_package(rocthrust REQUIRED)
+find_package(rocthrust REQUIRED PATHS ${ROCM_PATH} $ENV{ROCM_PATH})
 kokkos_create_imported_tpl(ROCTHRUST INTERFACE LINK_LIBRARIES roc::rocthrust)
 
 # Export ROCTHRUST as a Kokkos dependency
diff --git a/lib/kokkos/cmake/README.md b/lib/kokkos/cmake/README.md
index 487a9678ed7..f38282a1248 100644
--- a/lib/kokkos/cmake/README.md
+++ b/lib/kokkos/cmake/README.md
@@ -114,6 +114,11 @@ whether it was given with the wrong case, e.g. `-DKokkos_Enable_Tests`,
 and then defines a regular (non-cache) variable `KOKKOS_ENABLE_TESTS` to `ON` or `OFF`
 depending on the given default and whether the option was specified.
 
+When `Kokkos_ENABLE_TESTS` is `ON`, a smoke target `Kokkos_CoreUnitTest_<Backend>_SmokeTest`
+is generated for each enabled backend; each target contains a small subset of the core unit tests.
+As a guideline for adding more smoke tests, we suggest including one test case per major API
+category or feature block. Do not duplicate by adding variations. Measure compilation time to quantify impact.
+
 ### Defining Kokkos Config Macros
 
 Sometimes you may want to add `#define Kokkos_X` macros to the config header.
diff --git a/lib/kokkos/cmake/build_env_info.cmake b/lib/kokkos/cmake/build_env_info.cmake
index b356a1be23e..0d8e292c5f4 100644
--- a/lib/kokkos/cmake/build_env_info.cmake
+++ b/lib/kokkos/cmake/build_env_info.cmake
@@ -101,14 +101,14 @@ endfunction()
 
 function(check_git_setup)
   add_custom_target(
-    AlwaysCheckGit COMMAND ${CMAKE_COMMAND} -DRUN_CHECK_GIT_VERSION=1 -DKOKKOS_SOURCE_DIR=${Kokkos_SOURCE_DIR} -P
-                           ${CURRENT_LIST_DIR}/build_env_info.cmake BYPRODUCTS ${post_configure_file}
+    Kokkos_AlwaysCheckGit COMMAND ${CMAKE_COMMAND} -DRUN_CHECK_GIT_VERSION=1 -DKOKKOS_SOURCE_DIR=${Kokkos_SOURCE_DIR} -P
+                                  ${CURRENT_LIST_DIR}/build_env_info.cmake BYPRODUCTS ${post_configure_file}
   )
 
   add_library(impl_git_version ${CMAKE_CURRENT_BINARY_DIR}/generated/Kokkos_Version_Info.cpp)
   target_include_directories(impl_git_version PUBLIC ${CMAKE_CURRENT_BINARY_DIR}/generated)
   target_compile_features(impl_git_version PRIVATE cxx_raw_string_literals)
-  add_dependencies(impl_git_version AlwaysCheckGit)
+  add_dependencies(impl_git_version Kokkos_AlwaysCheckGit)
 
   check_git_version()
 endfunction()
diff --git a/lib/kokkos/cmake/fake_tribits.cmake b/lib/kokkos/cmake/fake_tribits.cmake
index f0323d98cad..f5866f692a7 100644
--- a/lib/kokkos/cmake/fake_tribits.cmake
+++ b/lib/kokkos/cmake/fake_tribits.cmake
@@ -60,6 +60,10 @@ function(KOKKOS_ADD_TEST)
     add_test(NAME ${TEST_NAME} WORKING_DIRECTORY ${LIBRARY_OUTPUT_PATH} COMMAND ${EXE}${CMAKE_EXECUTABLE_SUFFIX}
                                                                                 ${TEST_ARGS} ${${TEST_NAME}_EXTRA_ARGS}
     )
+  elseif(KOKKOS_ENABLE_NEXTSILICON)
+    add_test(NAME ${TEST_NAME} COMMAND ${KOKKOS_SOURCE_DIR}/scripts/nextsilicon-test-wrapper.sh ${EXE} ${TEST_ARGS}
+                                       ${${TEST_NAME}_EXTRA_ARGS}
+    )
   else()
     add_test(NAME ${TEST_NAME} COMMAND ${EXE} ${TEST_ARGS} ${${TEST_NAME}_EXTRA_ARGS})
   endif()
diff --git a/lib/kokkos/cmake/kokkos_arch.cmake b/lib/kokkos/cmake/kokkos_arch.cmake
index 22f9c545da2..2d619584397 100644
--- a/lib/kokkos/cmake/kokkos_arch.cmake
+++ b/lib/kokkos/cmake/kokkos_arch.cmake
@@ -112,19 +112,24 @@ list(APPEND CORRESPONDING_AMD_FLAGS gfx90a gfx90a gfx908 gfx908)
 list(APPEND SUPPORTED_AMD_GPUS MI50/60 MI50/60)
 list(APPEND SUPPORTED_AMD_ARCHS VEGA906 AMD_GFX906)
 list(APPEND CORRESPONDING_AMD_FLAGS gfx906 gfx906)
-list(APPEND SUPPORTED_AMD_GPUS RX9070XT RX7900XTX V620/W6800 V620/W6800)
-list(APPEND SUPPORTED_AMD_ARCHS AMD_GFX1201 AMD_GFX1100 NAVI1030 AMD_GFX1030)
-list(APPEND CORRESPONDING_AMD_FLAGS gfx1201 gfx1100 gfx1030 gfx1030)
+list(APPEND SUPPORTED_AMD_GPUS RX9070XT RX7900XTX RX7800XT)
+list(APPEND SUPPORTED_AMD_ARCHS AMD_GFX1201 AMD_GFX1100 AMD_GFX1101)
+list(APPEND CORRESPONDING_AMD_FLAGS gfx1201 gfx1100 gfx1101)
+list(APPEND SUPPORTED_AMD_GPUS V620/W6800 V620/W6800)
+list(APPEND SUPPORTED_AMD_ARCHS NAVI1030 AMD_GFX1030)
+list(APPEND CORRESPONDING_AMD_FLAGS gfx1030 gfx1030)
 list(APPEND SUPPORTED_AMD_GPUS PHOENIX)
 list(APPEND SUPPORTED_AMD_ARCHS AMD_GFX1103)
 list(APPEND CORRESPONDING_AMD_FLAGS gfx1103)
-
-#FIXME CAN BE REPLACED WITH LIST_ZIP IN CMAKE 3.17
-foreach(ARCH IN LISTS SUPPORTED_AMD_ARCHS)
-  list(FIND SUPPORTED_AMD_ARCHS ${ARCH} LIST_INDEX)
-  list(GET SUPPORTED_AMD_GPUS ${LIST_INDEX} GPU)
-  list(GET CORRESPONDING_AMD_FLAGS ${LIST_INDEX} FLAG)
-  kokkos_arch_option(${ARCH} GPU "AMD GPU ${GPU} ${FLAG}" "KOKKOS_SHOW_HIP_ARCHS")
+list(APPEND SUPPORTED_AMD_GPUS STRIX_HALO)
+list(APPEND SUPPORTED_AMD_ARCHS AMD_GFX1151)
+list(APPEND CORRESPONDING_AMD_FLAGS gfx1151)
+list(APPEND SUPPORTED_AMD_GPUS RADEON860M)
+list(APPEND SUPPORTED_AMD_ARCHS AMD_GFX1152)
+list(APPEND CORRESPONDING_AMD_FLAGS gfx1152)
+
+foreach(PAIR IN ZIP_LISTS SUPPORTED_AMD_ARCHS SUPPORTED_AMD_GPUS CORRESPONDING_AMD_FLAGS)
+  kokkos_arch_option(${PAIR_0} GPU "AMD GPU ${PAIR_1} ${PAIR_2}" "KOKKOS_SHOW_HIP_ARCHS")
 endforeach()
 
 if(Kokkos_ENABLE_SYCL)
@@ -633,15 +638,15 @@ if(KOKKOS_ARCH_HSW)
 endif()
 
 if(KOKKOS_ARCH_RISCV_SG2042)
-  if(NOT (KOKKOS_CXX_COMPILER_ID STREQUAL GNU AND KOKKOS_CXX_COMPILER_VERSION VERSION_GREATER_EQUAL 12))
-    message(SEND_ERROR "Only gcc >= 12 support RISC-V.")
+  if(KOKKOS_CXX_COMPILER_ID STREQUAL GNU AND KOKKOS_CXX_COMPILER_VERSION VERSION_LESS 12)
+    message(FATAL_ERROR "Only gcc >= 12 support RISC-V.")
   endif()
   compiler_specific_flags(COMPILER_ID KOKKOS_CXX_HOST_COMPILER_ID DEFAULT -march=rv64imafdcv)
 endif()
 
 if(KOKKOS_ARCH_RISCV_RVA22V)
-  if(NOT (KOKKOS_CXX_COMPILER_ID STREQUAL GNU AND KOKKOS_CXX_COMPILER_VERSION VERSION_GREATER_EQUAL 12))
-    message(SEND_ERROR "Only gcc >= 12 support RISC-V.")
+  if(KOKKOS_CXX_COMPILER_ID STREQUAL GNU AND KOKKOS_CXX_COMPILER_VERSION VERSION_LESS 12)
+    message(FATAL_ERROR "Only gcc >= 12 support RISC-V.")
   endif()
   compiler_specific_flags(
     COMPILER_ID KOKKOS_CXX_HOST_COMPILER_ID DEFAULT
@@ -650,8 +655,8 @@ if(KOKKOS_ARCH_RISCV_RVA22V)
 endif()
 
 if(KOKKOS_ARCH_RISCV_U74MC)
-  if(NOT (KOKKOS_CXX_COMPILER_ID STREQUAL GNU AND KOKKOS_CXX_COMPILER_VERSION VERSION_GREATER_EQUAL 12))
-    message(SEND_ERROR "Only gcc >= 12 support RISC-V.")
+  if(KOKKOS_CXX_COMPILER_ID STREQUAL GNU AND KOKKOS_CXX_COMPILER_VERSION VERSION_LESS 12)
+    message(FATAL_ERROR "Only gcc >= 12 support RISC-V.")
   endif()
   compiler_specific_flags(COMPILER_ID KOKKOS_CXX_HOST_COMPILER_ID DEFAULT -march=rv64imafdc_zicntr_zicsr_zifencei_zihpm)
 endif()
@@ -899,6 +904,20 @@ else()
   compiler_specific_options(COMPILER_ID KOKKOS_CXX_HOST_COMPILER_ID MSVC /Zc:preprocessor)
 endif()
 
+# MSVC requires /EHsc for C++ exception handling (unwind semantics); without it
+# STL headers like <chrono> trigger C4530.  For CUDA nvcc already forwards /EHsc
+# to the host compiler automatically, so only inject it for non-NVIDIA builds.
+if(NOT KOKKOS_CXX_COMPILER_ID STREQUAL NVIDIA)
+  compiler_specific_options(COMPILER_ID KOKKOS_CXX_HOST_COMPILER_ID MSVC /EHsc)
+endif()
+
+# nvcc-generated .cudafe1.cpp files can exceed the default COFF section count
+# limit (C1128) on MSVC; in fact /bigobj is only needed for test targets,
+# not for the whole library.
+if(KOKKOS_CXX_COMPILER_ID STREQUAL NVIDIA AND Kokkos_ENABLE_TESTS)
+  compiler_specific_options(COMPILER_ID KOKKOS_CXX_HOST_COMPILER_ID MSVC -Xcompiler=/bigobj)
+endif()
+
 #Right now we cannot get the compiler ID when cross-compiling, so just check
 #that HIP is enabled
 if(KOKKOS_ENABLE_HIP)
@@ -1075,10 +1094,8 @@ endfunction()
 
 #These will define KOKKOS_AMDGPU_ARCH_FLAG
 #to the corresponding flag name if ON
-foreach(ARCH IN LISTS SUPPORTED_AMD_ARCHS)
-  list(FIND SUPPORTED_AMD_ARCHS ${ARCH} LIST_INDEX)
-  list(GET CORRESPONDING_AMD_FLAGS ${LIST_INDEX} FLAG)
-  check_amdgpu_arch(${ARCH} ${FLAG})
+foreach(PAIR IN ZIP_LISTS SUPPORTED_AMD_ARCHS CORRESPONDING_AMD_FLAGS)
+  check_amdgpu_arch(${PAIR_0} ${PAIR_1})
 endforeach()
 
 if(KOKKOS_IMPL_AMDGPU_FLAGS)
@@ -1470,7 +1487,7 @@ endif()
 #Let's just always print things
 message(STATUS "Built-in Execution Spaces:")
 
-foreach(_BACKEND Cuda HIP SYCL OpenACC)
+foreach(_BACKEND Cuda HIP SYCL OpenACC NextSilicon)
   string(TOUPPER ${_BACKEND} UC_BACKEND)
   if(KOKKOS_ENABLE_${UC_BACKEND})
     if(_DEVICE_PARALLEL)
diff --git a/lib/kokkos/cmake/kokkos_compiler_id.cmake b/lib/kokkos/cmake/kokkos_compiler_id.cmake
index d3cd935a992..0a422fbd937 100644
--- a/lib/kokkos/cmake/kokkos_compiler_id.cmake
+++ b/lib/kokkos/cmake/kokkos_compiler_id.cmake
@@ -7,9 +7,8 @@ set(KOKKOS_CXX_COMPILER_VERSION ${CMAKE_CXX_COMPILER_VERSION})
 macro(kokkos_internal_have_compiler_nvcc)
   # Check if the compiler is nvcc (which really means nvcc_wrapper).
   execute_process(COMMAND ${ARGN} --version OUTPUT_VARIABLE INTERNAL_COMPILER_VERSION OUTPUT_STRIP_TRAILING_WHITESPACE)
-  string(REPLACE "\n" " - " INTERNAL_COMPILER_VERSION_ONE_LINE ${INTERNAL_COMPILER_VERSION})
-  string(FIND ${INTERNAL_COMPILER_VERSION_ONE_LINE} "nvcc" INTERNAL_COMPILER_VERSION_CONTAINS_NVCC)
-  string(REGEX REPLACE "^ +" "" INTERNAL_HAVE_COMPILER_NVCC "${INTERNAL_HAVE_COMPILER_NVCC}")
+  string(REPLACE "\n" " - " INTERNAL_COMPILER_VERSION_ONE_LINE "${INTERNAL_COMPILER_VERSION}")
+  string(FIND "${INTERNAL_COMPILER_VERSION_ONE_LINE}" "nvcc" INTERNAL_COMPILER_VERSION_CONTAINS_NVCC)
   if(${INTERNAL_COMPILER_VERSION_CONTAINS_NVCC} GREATER -1)
     set(INTERNAL_HAVE_COMPILER_NVCC true)
   else()
diff --git a/lib/kokkos/cmake/kokkos_configure_trilinos.cmake b/lib/kokkos/cmake/kokkos_configure_trilinos.cmake
index e014c514e47..441fd9829a1 100644
--- a/lib/kokkos/cmake/kokkos_configure_trilinos.cmake
+++ b/lib/kokkos/cmake/kokkos_configure_trilinos.cmake
@@ -45,6 +45,7 @@ if(CMAKE_PROJECT_NAME STREQUAL "Trilinos")
     Kokkos_ENABLE_HIP
     Kokkos_ENABLE_SYCL
     Kokkos_ENABLE_OPENACC
+    Kokkos_ENABLE_NEXTSILICON
   )
 
   if(Kokkos_ENABLE_SERIAL
@@ -55,6 +56,7 @@ if(CMAKE_PROJECT_NAME STREQUAL "Trilinos")
      AND NOT Kokkos_ENABLE_HIP
      AND NOT Kokkos_ENABLE_SYCL
      AND NOT Kokkos_ENABLE_OPENACC
+     AND NOT Kokkos_ENABLE_NEXTSILICON
   )
     if(NOT DEFINED Kokkos_ENABLE_ATOMICS_BYPASS)
       set(Kokkos_ENABLE_ATOMICS_BYPASS ON
diff --git a/lib/kokkos/cmake/kokkos_enable_devices.cmake b/lib/kokkos/cmake/kokkos_enable_devices.cmake
index 9569af529fe..186d4f9c7dc 100644
--- a/lib/kokkos/cmake/kokkos_enable_devices.cmake
+++ b/lib/kokkos/cmake/kokkos_enable_devices.cmake
@@ -97,3 +97,5 @@ kokkos_device_option(SYCL OFF DEVICE "Whether to build SYCL backend")
 if(KOKKOS_ENABLE_SYCL)
   list(APPEND DEVICE_SETUP_LIST SYCL)
 endif()
+
+kokkos_device_option(NEXTSILICON OFF DEVICE "Whether to build NextSilicon backend")
diff --git a/lib/kokkos/cmake/kokkos_enable_options.cmake b/lib/kokkos/cmake/kokkos_enable_options.cmake
index 5717cad1d0f..d87add7a401 100644
--- a/lib/kokkos/cmake/kokkos_enable_options.cmake
+++ b/lib/kokkos/cmake/kokkos_enable_options.cmake
@@ -52,25 +52,13 @@ kokkos_enable_option(EXAMPLES OFF "Whether to build the examples")
 if(Kokkos_ENABLE_BENCHMARKS)
   kokkos_enable_option(BENCHMARKS_HEAVY OFF "Whether to build and run the long benchmarks")
 endif()
-string(TOUPPER "${CMAKE_BUILD_TYPE}" UPPERCASE_CMAKE_BUILD_TYPE)
-if(UPPERCASE_CMAKE_BUILD_TYPE STREQUAL "DEBUG")
+string(TOUPPER "${CMAKE_BUILD_TYPE}" _UPPERCASE_CMAKE_BUILD_TYPE)
+if(_UPPERCASE_CMAKE_BUILD_TYPE STREQUAL "DEBUG")
   set(DEBUG_DEFAULT ON)
 else()
   set(DEBUG_DEFAULT OFF)
 endif()
 kokkos_enable_option(DEBUG ${DEBUG_DEFAULT} "Whether to activate extra debug features - may increase compile times")
-kokkos_enable_option(DEBUG_DUALVIEW_MODIFY_CHECK ON "Debug check on dual views")
-if(NOT Kokkos_ENABLE_DEBUG_DUALVIEW_MODIFY_CHECK)
-  if(KOKKOS_ENABLE_DEPRECATED_CODE_4)
-    message(
-      DEPRECATION
-        "Setting Kokkos_ENABLE_DEBUG_DUALVIEW_MODIFY_CHECK is deprecated. DualView modify is always checked. Forcing -DKokkos_ENABLE_DEBUG_DUALVIEW_MODIFY_CHECK=ON"
-    )
-    set(Kokkos_ENABLE_DEBUG_DUALVIEW_MODIFY_CHECK ON CACHE BOOL "Kokkos turned debug dualview modify check ON!" FORCE)
-  else()
-    message(FATAL_ERROR "Kokkos_ENABLE_DEBUG_DUALVIEW_MODIFY_CHECK has been removed and is always enabled")
-  endif()
-endif()
 
 unset(_UPPERCASE_CMAKE_BUILD_TYPE)
 kokkos_enable_option(LARGE_MEM_TESTS OFF "Whether to perform extra large memory tests")
diff --git a/lib/kokkos/cmake/kokkos_functions.cmake b/lib/kokkos/cmake/kokkos_functions.cmake
index 039965668c7..9f16fa73d85 100644
--- a/lib/kokkos/cmake/kokkos_functions.cmake
+++ b/lib/kokkos/cmake/kokkos_functions.cmake
@@ -141,7 +141,7 @@ macro(kokkos_export_cmake_tpl NAME)
   #X_DIR or X_ROOT variables set prior to calling find_package
 
   #If Kokkos was configured to find the TPL through a _DIR variable
-  #make sure thar DIR variable is available to downstream packages
+  #make sure that DIR variable is available to downstream packages
   if(DEFINED ${NAME}_DIR)
     #The downstream project may override the TPL location that Kokkos used
     #Check if the downstream project chose its own TPL location
@@ -356,7 +356,7 @@ macro(kokkos_create_imported_tpl NAME)
       target_compile_options(${NAME} INTERFACE ${TPL_COMPILE_OPTIONS})
     endif()
     if(TPL_LINK_OPTIONS)
-      target_link_libraries(${NAME} INTERFACE ${TPL_LINK_OPTIONS})
+      target_link_options(${NAME} INTERFACE ${TPL_LINK_OPTIONS})
     endif()
   else()
     add_library(${NAME} UNKNOWN IMPORTED)
@@ -377,7 +377,7 @@ macro(kokkos_create_imported_tpl NAME)
       set_target_properties(${NAME} PROPERTIES INTERFACE_COMPILE_OPTIONS "${TPL_COMPILE_OPTIONS}")
     endif()
     if(TPL_LINK_OPTIONS)
-      set_target_properties(${NAME} PROPERTIES INTERFACE_LINK_LIBRARIES "${TPL_LINK_OPTIONS}")
+      set_target_properties(${NAME} PROPERTIES INTERFACE_LINK_OPTIONS "${TPL_LINK_OPTIONS}")
     endif()
   endif()
 endmacro()
@@ -518,7 +518,8 @@ macro(kokkos_find_library VAR_NAME LIB TPL_NAME)
     set(TPL_SUFFIXES lib lib64)
   endif()
 
-  set(${VAR_NAME} "${VARNAME}-NOTFOUND")
+  # Follow standard CMake <VAR_NAME>-NOTFOUND convention to improve readability.
+  set(${VAR_NAME} "${VAR_NAME}-NOTFOUND")
   set(HAVE_CUSTOM_PATHS FALSE)
 
   if(DEFINED ${TPL_NAME}_ROOT
@@ -954,6 +955,38 @@ int main()
   set(${_VAR} ${_RET} CACHE STRING "CXX compiler supports building CUDA")
 endfunction()
 
+# this function is provided to print messages from CMake's configure log:
+#
+#       START_REGEX     --> Keyword to mark start of output
+#       END_REGEX       --> Keyword to mark end of output
+#
+function(kokkos_print_cmake_configure_log START_REGEX END_REGEX)
+
+  if(CMAKE_VERSION VERSION_GREATER_EQUAL 3.26.0)
+    set(OUTPUT_BLOCK "")
+    set(START_OUTPUT FALSE)
+    file(STRINGS "${CMAKE_BINARY_DIR}/CMakeFiles/CMakeConfigureLog.yaml" LOG_LINES)
+
+    foreach(LINE IN LISTS LOG_LINES)
+      if(LINE MATCHES ${START_REGEX})
+        set(START_OUTPUT TRUE)
+      endif()
+
+      if(START_OUTPUT)
+        string(APPEND OUTPUT_BLOCK "${LINE}\n")
+      endif()
+
+      if(LINE MATCHES ${END_REGEX} AND START_OUTPUT)
+        break()
+      endif()
+    endforeach()
+    if(START_OUTPUT)
+      message(WARNING "ConfigureLog.yaml shows:\n${OUTPUT_BLOCK}")
+    endif()
+  endif()
+
+endfunction()
+
 # this function is provided to easily select which files use nvcc_wrapper:
 #
 #       COMPILER    --> do check for compiler
@@ -993,6 +1026,7 @@ function(kokkos_check_flags)
         WARNING
           "The compiler for ${KOKKOS_COMPILE_LANGUAGE} can not consume flag(s) ${QUOTED_FLAGS} in combination with the CMAKE_${KOKKOS_COMPILE_LANGUAGE}_FLAGS=${CMAKE_${KOKKOS_COMPILE_LANGUAGE}_FLAGS}. Please check the given configuration."
       )
+      kokkos_print_cmake_configure_log("D ?KOKKOS_COMPILE_OPTIONS_CHECK" "exitCode")
     endif()
   endif()
 
@@ -1008,6 +1042,7 @@ function(kokkos_check_flags)
         WARNING
           "The linker for ${KOKKOS_COMPILE_LANGUAGE} can not consume flag(s) ${QUOTED_FLAGS}. Please check the given configuration."
       )
+      kokkos_print_cmake_configure_log("D ?KOKKOS_LINK_OPTIONS_CHECK" "exitCode")
     endif()
   endif()
 endfunction()
@@ -1058,9 +1093,9 @@ function(kokkos_compilation)
     PATH_SUFFIXES bin
   )
 
-  if(NOT Kokkos_COMPILE_LAUNCHER)
+  if(NOT Kokkos_NVCC_WRAPPER)
     message(
-      FATAL_ERROR "Kokkos could not find 'nvcc_wrapper'. Please set '-DKokkos_COMPILE_LAUNCHER=/path/to/nvcc_wrapper'"
+      FATAL_ERROR "Kokkos could not find 'nvcc_wrapper'. Please set '-DKokkos_NVCC_WRAPPER=/path/to/nvcc_wrapper'"
     )
   endif()
 
diff --git a/lib/kokkos/cmake/kokkos_test_cxx_std.cmake b/lib/kokkos/cmake/kokkos_test_cxx_std.cmake
index 3a10ff3f6ea..5ae62595a1f 100644
--- a/lib/kokkos/cmake/kokkos_test_cxx_std.cmake
+++ b/lib/kokkos/cmake/kokkos_test_cxx_std.cmake
@@ -31,10 +31,10 @@ function(kokkos_set_cxx_standard_feature standard)
     if(KOKKOS_CXX_COMPILER_ID STREQUAL NVIDIA AND (KOKKOS_CXX_HOST_COMPILER_ID STREQUAL GNU
                                                    OR KOKKOS_CXX_HOST_COMPILER_ID STREQUAL Clang)
     )
-      if(${KOKKOS_CXX_COMPILER_VERSION} VERSION_LESS 13.0.0)
+      if(${KOKKOS_CXX_COMPILER_VERSION} VERSION_LESS 13.3.0)
         set(SUPPORTED_NVCC_FLAGS "-std=c++20")
       else()
-        set(SUPPORTED_NVCC_FLAGS "-std=c++20")
+        set(SUPPORTED_NVCC_FLAGS "-std=c++20" "-std=c++23")
       endif()
       if(NOT ${${STANDARD_NAME}} IN_LIST SUPPORTED_NVCC_FLAGS)
         message(
diff --git a/lib/kokkos/cmake/kokkos_tpls.cmake b/lib/kokkos/cmake/kokkos_tpls.cmake
index e304867ff26..1312fe50610 100644
--- a/lib/kokkos/cmake/kokkos_tpls.cmake
+++ b/lib/kokkos/cmake/kokkos_tpls.cmake
@@ -54,6 +54,8 @@ else()
 endif()
 kokkos_tpl_option(LIBQUADMATH ${LIBQUADMATH_DEFAULT} TRIBITS quadmath)
 
+kokkos_tpl_option(NEXTAPI ${KOKKOS_ENABLE_NEXTSILICON} TRIBITS NEXTAPI)
+
 #Make sure we use our local FindKokkosCuda.cmake
 kokkos_import_tpl(HPX INTERFACE)
 kokkos_import_tpl(CUDA INTERFACE)
@@ -67,6 +69,7 @@ endif()
 kokkos_import_tpl(ONEDPL INTERFACE)
 kokkos_import_tpl(LIBQUADMATH)
 kokkos_import_tpl(ROCTHRUST)
+kokkos_import_tpl(NEXTAPI)
 
 if(Kokkos_ENABLE_DESUL_ATOMICS_EXTERNAL)
   find_package(desul REQUIRED COMPONENTS atomics)
diff --git a/lib/kokkos/containers/CMakeLists.txt b/lib/kokkos/containers/CMakeLists.txt
index 8ee8bb41a28..f4fd41d0842 100644
--- a/lib/kokkos/containers/CMakeLists.txt
+++ b/lib/kokkos/containers/CMakeLists.txt
@@ -3,7 +3,8 @@ if(NOT Kokkos_INSTALL_TESTING)
 endif()
 
 # FIXME_OPENACC: temporarily disabled due to unimplemented features
-if(NOT KOKKOS_ENABLE_OPENACC)
+# FIXME_NEXTSILICON: unimplemented features
+if(NOT (KOKKOS_ENABLE_OPENACC OR KOKKOS_ENABLE_NEXTSILICON))
   kokkos_add_test_directories(unit_tests)
   kokkos_add_test_directories(performance_tests)
 endif()
diff --git a/lib/kokkos/containers/performance_tests/TestCuda.cpp b/lib/kokkos/containers/performance_tests/TestCuda.cpp
index ce5c1d669db..c16a362285a 100644
--- a/lib/kokkos/containers/performance_tests/TestCuda.cpp
+++ b/lib/kokkos/containers/performance_tests/TestCuda.cpp
@@ -25,6 +25,8 @@ import kokkos.unordered_impl;
 #include <TestGlobal2LocalIds.hpp>
 #include <TestUnorderedMapPerformance.hpp>
 
+#include <TestDualView.hpp>
+
 namespace Performance {
 
 TEST(cuda, dynrankview_perf) {
@@ -33,6 +35,12 @@ TEST(cuda, dynrankview_perf) {
   test_dynrankview_op_perf<Kokkos::Cuda>(40960);
 }
 
+TEST(cuda, dualview_perf) {
+  std::cout << "Cuda" << std::endl;
+  std::cout << " DualView Access Performance " << std::endl;
+  test_dualview<size_t, Kokkos::Cuda>();
+}
+
 TEST(cuda, global_2_local) {
   std::cout << "Cuda" << std::endl;
   std::cout << "size, create, generate, fill, find" << std::endl;
diff --git a/lib/kokkos/containers/performance_tests/TestDualView.hpp b/lib/kokkos/containers/performance_tests/TestDualView.hpp
new file mode 100644
index 00000000000..8ac351fa2a9
--- /dev/null
+++ b/lib/kokkos/containers/performance_tests/TestDualView.hpp
@@ -0,0 +1,226 @@
+// SPDX-License-Identifier: Apache-2.0 WITH LLVM-exception
+// SPDX-FileCopyrightText: Copyright Contributors to the Kokkos project
+
+#ifndef KOKKOS_TEST_DUALVIEW_HPP
+#define KOKKOS_TEST_DUALVIEW_HPP
+
+#include <iostream>
+#include <cstdlib>
+#include <Kokkos_Macros.hpp>
+#ifdef KOKKOS_ENABLE_EXPERIMENTAL_CXX20_MODULES
+import kokkos.core;
+import kokkos.dual_view;
+#else
+#include <Kokkos_Core.hpp>
+#include <Kokkos_DualView.hpp>
+#include <Kokkos_Abort.hpp>
+#endif
+#include <Kokkos_Timer.hpp>
+
+namespace Performance {
+
+namespace Impl {
+
+struct times_t {
+  double t_sync_to_host;
+  double t_compute;
+  double t_sync_to_device;
+};
+
+template <typename Scalar, class ViewType>
+struct SumViewEntriesFunctor {
+  using value_type = Scalar;
+  ViewType view;
+  SumViewEntriesFunctor(const ViewType& view_) : view(view_) {}
+
+  template <typename I, typename J>
+  KOKKOS_INLINE_FUNCTION void operator()(const I i, const J j,
+                                         value_type& sum) const {
+    sum += view(i, j);
+  }
+};
+
+template <typename Scalar, class ViewType>
+struct IncrViewEntriesFunctor {
+  using value_type = Scalar;
+  ViewType view;
+  IncrViewEntriesFunctor(const ViewType& view_) : view(view_) {}
+
+  template <typename I, typename J>
+  KOKKOS_INLINE_FUNCTION void operator()(const I i, const J j) const {
+    view(i, j)++;
+  }
+};
+
+template <typename Scalar, class Device>
+struct test_dualview_with_datacheck {
+  using scalar_type     = Scalar;
+  using execution_space = Device;
+
+  template <typename ViewType>
+  void run(const int n, const int m, times_t& times) {
+    ViewType a, b;
+    a = ViewType("A", n, m);
+    b = ViewType("B", n, m);
+
+    const scalar_type sum_total =
+        static_cast<scalar_type>(n) * static_cast<scalar_type>(m);
+
+    Kokkos::deep_copy(a.view_device(), 1);
+
+    Kokkos::Timer timer;
+
+    using device_space = typename ViewType::t_dev::execution_space;
+    using host_space   = typename ViewType::t_host::execution_space;
+
+    timer.reset();
+    a.template modify<device_space>();
+    a.template sync<host_space>();
+    times.t_sync_to_host = timer.seconds();
+
+    // Check device view is initialized as expected
+    scalar_type a_d_sum = 0;
+
+    timer.reset();
+    Kokkos::parallel_reduce(
+        Kokkos::MDRangePolicy<device_space, Kokkos::Rank<2>>({{0, 0}},
+                                                             {{n, m}}),
+        SumViewEntriesFunctor<scalar_type, typename ViewType::t_dev>(
+            a.view_device()),
+        a_d_sum);
+    times.t_compute = timer.seconds();
+    if (a_d_sum != sum_total)
+      Kokkos::abort("test_dualview_with_datacheck: a_d_sum != sum_total");
+
+    // Use deep_copy
+    Kokkos::deep_copy(b, a);
+    timer.reset();
+    b.template sync<host_space>();
+    times.t_sync_to_host += timer.seconds();
+
+    // Perform same checks on b as done on a
+    // Check device view is initialized as expected
+    scalar_type b_d_sum = 0;
+    timer.reset();
+    Kokkos::parallel_reduce(
+        Kokkos::MDRangePolicy<device_space, Kokkos::Rank<2>>({{0, 0}},
+                                                             {{n, m}}),
+        SumViewEntriesFunctor<scalar_type, typename ViewType::t_dev>(
+            b.view_device()),
+        b_d_sum);
+    times.t_compute += timer.seconds();
+    if (b_d_sum != sum_total)
+      Kokkos::abort("test_dualview_with_datacheck: b_d_sum != sum_total");
+  }
+  test_dualview_with_datacheck(const int n, const int m) {
+    times_t elapsed_time = {0.0, 0.0, 0.0};
+    run<Kokkos::DualView<Scalar**, Kokkos::LayoutLeft, Device>>(n, m,
+                                                                elapsed_time);
+    std::cout << " DualView (test_dualview_with_datacheck) timing (sec): "
+              << "t_sync_to_host: " << elapsed_time.t_sync_to_host
+              << ", t_compute: " << elapsed_time.t_compute
+              << ", t_sync_to_device: " << elapsed_time.t_sync_to_device
+              << ", dim0: " << n << ", dim1: " << m << std::endl;
+  }
+};
+
+template <typename Scalar, class Device>
+struct test_dualview_sync {
+  using scalar_type     = Scalar;
+  using execution_space = Device;
+
+  template <typename ViewType>
+  void run(const int n, const int m, const int iters, times_t& elapsed_time) {
+    ViewType a = ViewType("A", n, m);
+
+    using device_space = typename ViewType::t_dev::execution_space;
+    using host_space   = typename ViewType::t_host::execution_space;
+
+    Kokkos::deep_copy(a.view_device(), 1);
+
+    int i = iters;
+
+    Kokkos::Timer timer;
+    while (i--) {
+      // Sync to host
+      timer.reset();
+      a.template modify<device_space>();
+      a.template sync<host_space>();
+      elapsed_time.t_sync_to_host += timer.seconds();
+
+      // Update on host
+      timer.reset();
+      Kokkos::parallel_for(
+          Kokkos::MDRangePolicy<
+              host_space,
+              Kokkos::Rank<2, Kokkos::Iterate::Left, Kokkos::Iterate::Left>>(
+              {{0, 0}}, {{n, m}}),
+          IncrViewEntriesFunctor<scalar_type, typename ViewType::t_host>(
+              a.view_host()));
+      Kokkos::fence();
+      elapsed_time.t_compute += timer.seconds();
+
+      // Sync to device
+      timer.reset();
+      a.template modify<host_space>();
+      a.template sync<device_space>();
+      elapsed_time.t_sync_to_device += timer.seconds();
+
+      // Update on device
+      timer.reset();
+      Kokkos::parallel_for(
+          Kokkos::MDRangePolicy<
+              device_space,
+              Kokkos::Rank<2, Kokkos::Iterate::Left, Kokkos::Iterate::Left>>(
+              {{0, 0}}, {{n, m}}),
+          IncrViewEntriesFunctor<scalar_type, typename ViewType::t_dev>(
+              a.view_device()));
+      Kokkos::fence();
+      elapsed_time.t_compute += timer.seconds();
+    }
+    Kokkos::fence();
+
+    const scalar_type sum_total =
+        static_cast<scalar_type>(n) * static_cast<scalar_type>(m);
+    scalar_type a_d_sum = 0;
+    Kokkos::parallel_reduce(
+        Kokkos::MDRangePolicy<
+            device_space,
+            Kokkos::Rank<2, Kokkos::Iterate::Left, Kokkos::Iterate::Left>>(
+            {{0, 0}}, {{n, m}}),
+        SumViewEntriesFunctor<scalar_type, typename ViewType::t_dev>(
+            a.view_device()),
+        a_d_sum);
+    if (a_d_sum != sum_total + iters * 2 * sum_total)
+      Kokkos::abort(
+          "test_dualview_sync: a_d_sum != sum_total + iters * 2 * sum_total");
+  }
+  test_dualview_sync(const int n, const int m) {
+    times_t elapsed_time = {0.0, 0.0, 0.0};
+    const int iters      = 10;
+    run<Kokkos::DualView<Scalar**, Kokkos::LayoutLeft, Device>>(n, m, iters,
+                                                                elapsed_time);
+    std::cout << " DualView (test_dualview_sync) timing (sec, avg per iter): "
+              << "t_sync_to_host: "
+              << elapsed_time.t_sync_to_host / static_cast<double>(iters)
+              << ", t_compute: "
+              << elapsed_time.t_compute / static_cast<double>(iters)
+              << ", t_sync_to_device: "
+              << elapsed_time.t_sync_to_device / static_cast<double>(iters)
+              << ", dim0: " << n << ", dim1: " << m << std::endl;
+  }
+};
+}  // namespace Impl
+
+template <typename Scalar, typename Device>
+void test_dualview() {
+  Impl::test_dualview_with_datacheck<Scalar, Device>(128, 128);
+  Impl::test_dualview_with_datacheck<Scalar, Device>(512, 512);
+  Impl::test_dualview_with_datacheck<Scalar, Device>(1024, 1024);
+  Impl::test_dualview_sync<Scalar, Device>(128, 128);
+  Impl::test_dualview_sync<Scalar, Device>(512, 512);
+  Impl::test_dualview_sync<Scalar, Device>(1024, 1024);
+}
+}  // namespace Performance
+
+#endif  // KOKKOS_TEST_DUALVIEW_HPP
diff --git a/lib/kokkos/containers/performance_tests/TestHIP.cpp b/lib/kokkos/containers/performance_tests/TestHIP.cpp
index 64f3c4f11ae..091ef86458c 100644
--- a/lib/kokkos/containers/performance_tests/TestHIP.cpp
+++ b/lib/kokkos/containers/performance_tests/TestHIP.cpp
@@ -25,6 +25,8 @@ import kokkos.unordered_map;
 #include <TestGlobal2LocalIds.hpp>
 #include <TestUnorderedMapPerformance.hpp>
 
+#include <TestDualView.hpp>
+
 namespace Performance {
 
 TEST(TEST_CATEGORY, dynrankview_perf) {
@@ -33,6 +35,12 @@ TEST(TEST_CATEGORY, dynrankview_perf) {
   test_dynrankview_op_perf<Kokkos::HIP>(40960);
 }
 
+TEST(TEST_CATEGORY, dualview_perf) {
+  std::cout << "HIP" << std::endl;
+  std::cout << " DualView Access Performance " << std::endl;
+  test_dualview<size_t, Kokkos::HIP>();
+}
+
 TEST(TEST_CATEGORY, global_2_local) {
   std::cout << "HIP" << std::endl;
   std::cout << "size, create, generate, fill, find" << std::endl;
diff --git a/lib/kokkos/containers/performance_tests/TestHPX.cpp b/lib/kokkos/containers/performance_tests/TestHPX.cpp
index d0976f8811c..6b58227d979 100644
--- a/lib/kokkos/containers/performance_tests/TestHPX.cpp
+++ b/lib/kokkos/containers/performance_tests/TestHPX.cpp
@@ -19,6 +19,7 @@ import kokkos.unordered_map;
 
 #include <TestDynRankView.hpp>
 #include <TestScatterView.hpp>
+#include <TestDualView.hpp>
 
 #include <iomanip>
 #include <sstream>
@@ -33,6 +34,12 @@ TEST(hpx, dynrankview_perf) {
   test_dynrankview_op_perf<Kokkos::Experimental::HPX>(8192);
 }
 
+TEST(hpx, dualview_perf) {
+  std::cout << "HPX" << std::endl;
+  std::cout << " DualView Access Performance " << std::endl;
+  test_dualview<size_t, Kokkos::Experimental::HPX>();
+}
+
 TEST(hpx, global_2_local) {
   std::cout << "HPX" << std::endl;
   std::cout << "size, create, generate, fill, find" << std::endl;
diff --git a/lib/kokkos/containers/performance_tests/TestOpenMP.cpp b/lib/kokkos/containers/performance_tests/TestOpenMP.cpp
index 7e7209ac4a8..a5c1de72c56 100644
--- a/lib/kokkos/containers/performance_tests/TestOpenMP.cpp
+++ b/lib/kokkos/containers/performance_tests/TestOpenMP.cpp
@@ -19,6 +19,7 @@ import kokkos.unordered_map;
 
 #include <TestDynRankView.hpp>
 #include <TestScatterView.hpp>
+#include <TestDualView.hpp>
 
 #include <iomanip>
 #include <sstream>
@@ -33,6 +34,12 @@ TEST(openmp, dynrankview_perf) {
   test_dynrankview_op_perf<Kokkos::OpenMP>(8192);
 }
 
+TEST(openmp, dualview_perf) {
+  std::cout << "OpenMP" << std::endl;
+  std::cout << " DualView Access Performance " << std::endl;
+  test_dualview<size_t, Kokkos::OpenMP>();
+}
+
 TEST(openmp, global_2_local) {
   std::cout << "OpenMP" << std::endl;
   std::cout << "size, create, generate, fill, find" << std::endl;
diff --git a/lib/kokkos/containers/performance_tests/TestThreads.cpp b/lib/kokkos/containers/performance_tests/TestThreads.cpp
index ccb6488a998..4219474defe 100644
--- a/lib/kokkos/containers/performance_tests/TestThreads.cpp
+++ b/lib/kokkos/containers/performance_tests/TestThreads.cpp
@@ -20,6 +20,7 @@ import kokkos.unordered_map;
 #include <TestUnorderedMapPerformance.hpp>
 
 #include <TestDynRankView.hpp>
+#include <TestDualView.hpp>
 
 #include <iomanip>
 #include <sstream>
@@ -34,6 +35,12 @@ TEST(threads, dynrankview_perf) {
   test_dynrankview_op_perf<Kokkos::Threads>(8192);
 }
 
+TEST(threads, dualview_perf) {
+  std::cout << "Threads" << std::endl;
+  std::cout << " DualView Access Performance " << std::endl;
+  test_dualview<size_t, Kokkos::Threads>();
+}
+
 TEST(threads, global_2_local) {
   std::cout << "Threads" << std::endl;
   std::cout << "size, create, generate, fill, find" << std::endl;
diff --git a/lib/kokkos/containers/src/Kokkos_Bitset.hpp b/lib/kokkos/containers/src/Kokkos_Bitset.hpp
index 12b3a53c97c..e9ef8f04336 100644
--- a/lib/kokkos/containers/src/Kokkos_Bitset.hpp
+++ b/lib/kokkos/containers/src/Kokkos_Bitset.hpp
@@ -159,12 +159,8 @@ class Bitset {
   KOKKOS_FORCEINLINE_FUNCTION
   bool test(unsigned i) const {
     if (i < m_size) {
-#ifdef KOKKOS_ENABLE_SYCL
-      const unsigned block = Kokkos::atomic_load(&m_blocks[i >> block_shift]);
-#else
       const unsigned block = volatile_load(&m_blocks[i >> block_shift]);
-#endif
-      const unsigned mask = 1u << static_cast<int>(i & block_mask);
+      const unsigned mask  = 1u << static_cast<int>(i & block_mask);
       return block & mask;
     }
     return false;
@@ -187,11 +183,8 @@ class Bitset {
     const unsigned block_idx =
         (hint >> block_shift) < m_blocks.extent(0) ? (hint >> block_shift) : 0;
     const unsigned offset = hint & block_mask;
-#ifdef KOKKOS_ENABLE_SYCL
-    unsigned block = Kokkos::atomic_load(&m_blocks[block_idx]);
-#else
-    unsigned block = volatile_load(&m_blocks[block_idx]);
-#endif
+    unsigned block        = volatile_load(&m_blocks[block_idx]);
+
     block = !m_last_block_mask || (block_idx < (m_blocks.extent(0) - 1))
                 ? block
                 : block & m_last_block_mask;
@@ -209,11 +202,8 @@ class Bitset {
       unsigned scan_direction = BIT_SCAN_FORWARD_MOVE_HINT_FORWARD) const {
     const unsigned block_idx = hint >> block_shift;
     const unsigned offset    = hint & block_mask;
-#ifdef KOKKOS_ENABLE_SYCL
-    unsigned block = Kokkos::atomic_load(&m_blocks[block_idx]);
-#else
-    unsigned block = volatile_load(&m_blocks[block_idx]);
-#endif
+    unsigned block           = Kokkos::atomic_load(&m_blocks[block_idx]);
+
     block = !m_last_block_mask || (block_idx < (m_blocks.extent(0) - 1))
                 ? ~block
                 : ~block & m_last_block_mask;
diff --git a/lib/kokkos/containers/src/Kokkos_DualView.hpp b/lib/kokkos/containers/src/Kokkos_DualView.hpp
index f4f3c40607c..e8ca89e9495 100644
--- a/lib/kokkos/containers/src/Kokkos_DualView.hpp
+++ b/lib/kokkos/containers/src/Kokkos_DualView.hpp
@@ -84,14 +84,8 @@ inline cudaStream_t get_cuda_stream(const NonCudaExecSpace&) {
 
 }  // namespace Impl
 
-#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4
-template <class DataType, class Arg1Type = void, class Arg2Type = void,
-          class Arg3Type = void>
-class DualView;
-#else
 template <class DataType, class... Properties>
 class DualView;
-#endif
 
 template <class>
 struct is_dual_view : public std::false_type {};
@@ -105,35 +99,21 @@ struct is_dual_view<const DualView<DT, DP...>> : public std::true_type {};
 template <class T>
 inline constexpr bool is_dual_view_v = is_dual_view<T>::value;
 
-#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4
-template <class DataType, class Arg1Type, class Arg2Type, class Arg3Type>
-class DualView : public ViewTraits<DataType, Arg1Type, Arg2Type, Arg3Type> {
-  template <class, class, class, class>
-#else
 template <class DataType, class... Properties>
 class DualView : public ViewTraits<DataType, Properties...> {
   template <class, class...>
-#endif
   friend class DualView;
 
  public:
   //! \name Typedefs for device types and various Kokkos::View specializations.
   //@{
-#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4
-  using traits = ViewTraits<DataType, Arg1Type, Arg2Type, Arg3Type>;
-#else
-  using traits      = ViewTraits<DataType, Properties...>;
-#endif
+  using traits = ViewTraits<DataType, Properties...>;
 
   //! The Kokkos Host Device type;
   using host_mirror_space = typename traits::host_mirror_space;
 
   //! The type of a Kokkos::View on the device.
-#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4
-  using t_dev = View<typename traits::data_type, Arg1Type, Arg2Type, Arg3Type>;
-#else
-  using t_dev       = View<typename traits::data_type, Properties...>;
-#endif
+  using t_dev = View<typename traits::data_type, Properties...>;
 
   /// \typedef t_host
   /// \brief The type of a Kokkos::View host mirror of \c t_dev.
@@ -141,12 +121,7 @@ class DualView : public ViewTraits<DataType, Properties...> {
 
   //! The type of a const View on the device.
   //! The type of a Kokkos::View on the device.
-#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4
-  using t_dev_const =
-      View<typename traits::const_data_type, Arg1Type, Arg2Type, Arg3Type>;
-#else
   using t_dev_const = View<typename traits::const_data_type, Properties...>;
-#endif
 
   /// \typedef t_host_const
   /// \brief The type of a const View host mirror of \c t_dev_const.
@@ -414,19 +389,11 @@ class DualView : public ViewTraits<DataType, Properties...> {
     }
   }
 
-#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4
-  KOKKOS_INLINE_FUNCTION
-  t_host view_host() const { return h_view; }
-
-  KOKKOS_INLINE_FUNCTION
-  t_dev view_device() const { return d_view; }
-#else
   KOKKOS_INLINE_FUNCTION
   const t_host& view_host() const { return h_view; }
 
   KOKKOS_INLINE_FUNCTION
   const t_dev& view_device() const { return d_view; }
-#endif
 
   KOKKOS_INLINE_FUNCTION constexpr bool is_allocated() const {
     return (d_view.is_allocated() && h_view.is_allocated());
diff --git a/lib/kokkos/containers/src/Kokkos_DynRankView.hpp b/lib/kokkos/containers/src/Kokkos_DynRankView.hpp
index 58df0b70864..b750b4ac95c 100644
--- a/lib/kokkos/containers/src/Kokkos_DynRankView.hpp
+++ b/lib/kokkos/containers/src/Kokkos_DynRankView.hpp
@@ -596,23 +596,16 @@ class DynRankView : private View<DataType*******, Properties...> {
   using view_type::data;
   using view_type::extent;
   using view_type::extent_int;  // FIXME: not tested
-  using view_type::impl_map;    // FIXME: not tested
+#ifndef KOKKOS_ENABLE_IMPL_VIEW_LEGACY
+  using view_type::extents;
+#endif
+  using view_type::impl_map;  // FIXME: not tested
   using view_type::is_allocated;
   using view_type::label;
   using view_type::size;
   using view_type::span;
   using view_type::span_is_contiguous;  // FIXME: not tested
   using view_type::stride;              // FIXME: not tested
-#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4
-  using view_type::stride_0;  // FIXME: not tested
-  using view_type::stride_1;  // FIXME: not tested
-  using view_type::stride_2;  // FIXME: not tested
-  using view_type::stride_3;  // FIXME: not tested
-  using view_type::stride_4;  // FIXME: not tested
-  using view_type::stride_5;  // FIXME: not tested
-  using view_type::stride_6;  // FIXME: not tested
-  using view_type::stride_7;  // FIXME: not tested
-#endif
   using view_type::use_count;
 
 #ifdef KOKKOS_ENABLE_CUDA
@@ -1051,13 +1044,15 @@ class DynRankView : private View<DataType*******, Properties...> {
 
   //----------------------------------------
   // Memory span required to wrap these dimensions.
-  // FIXME: this function needs to be tested
   static constexpr size_t required_allocation_size(
       const size_t arg_N0 = 1, const size_t arg_N1 = 1, const size_t arg_N2 = 1,
       const size_t arg_N3 = 1, const size_t arg_N4 = 1, const size_t arg_N5 = 1,
       const size_t arg_N6                  = 1,
       [[maybe_unused]] const size_t arg_N7 = KOKKOS_INVALID_INDEX) {
-    // FIXME: check that arg_N7 is not set by user (in debug mode)
+#if !defined(KOKKOS_ENABLE_DEPRECATED_CODE_5)
+    KOKKOS_ASSERT(arg_N7 == KOKKOS_INVALID_INDEX &&
+                  "DynRankView: Cannot allocate 8 dimensions!");
+#endif
     return view_type::required_allocation_size(arg_N0, arg_N1, arg_N2, arg_N3,
                                                arg_N4, arg_N5, arg_N6);
   }
@@ -1168,6 +1163,26 @@ using Subdynrankview =
 template <class... DRVArgs, class SubArg0 = int, class SubArg1 = int,
           class SubArg2 = int, class SubArg3 = int, class SubArg4 = int,
           class SubArg5 = int, class SubArg6 = int>
+auto subdynrankview(const DynRankView<DRVArgs...>& drv,
+                    SubArg0 arg0 = SubArg0{}, SubArg1 arg1 = SubArg1{},
+                    SubArg2 arg2 = SubArg2{}, SubArg3 arg3 = SubArg3{},
+                    SubArg4 arg4 = SubArg4{}, SubArg5 arg5 = SubArg5{},
+                    SubArg6 arg6 = SubArg6{}) {
+  return subdynrankview(drv, Impl::convert_to_kokkos_pair_if_std_pair(arg0),
+                        Impl::convert_to_kokkos_pair_if_std_pair(arg1),
+                        Impl::convert_to_kokkos_pair_if_std_pair(arg2),
+                        Impl::convert_to_kokkos_pair_if_std_pair(arg3),
+                        Impl::convert_to_kokkos_pair_if_std_pair(arg4),
+                        Impl::convert_to_kokkos_pair_if_std_pair(arg5),
+                        Impl::convert_to_kokkos_pair_if_std_pair(arg6));
+}
+
+// std::pair isn't device-compatible
+template <class... DRVArgs, class SubArg0 = int, class SubArg1 = int,
+          class SubArg2 = int, class SubArg3 = int, class SubArg4 = int,
+          class SubArg5 = int, class SubArg6 = int>
+  requires(!Impl::ContainsStdPair<SubArg0, SubArg1, SubArg2, SubArg3, SubArg4,
+                                  SubArg5, SubArg6>)
 KOKKOS_INLINE_FUNCTION auto subdynrankview(
     const DynRankView<DRVArgs...>& drv, SubArg0 arg0 = SubArg0{},
     SubArg1 arg1 = SubArg1{}, SubArg2 arg2 = SubArg2{},
@@ -1221,11 +1236,16 @@ KOKKOS_INLINE_FUNCTION bool operator==(const DynRankView<LT, LP...>& lhs,
          std::is_same_v<typename lhs_traits::memory_space,
                         typename rhs_traits::memory_space> &&
          lhs.rank() == rhs.rank() && lhs.data() == rhs.data() &&
+         lhs.span() == rhs.span() &&
+#ifndef KOKKOS_ENABLE_IMPL_VIEW_LEGACY
+         lhs.extents() == rhs.extents()
+#else
          lhs.span() == rhs.span() && lhs.extent(0) == rhs.extent(0) &&
          lhs.extent(1) == rhs.extent(1) && lhs.extent(2) == rhs.extent(2) &&
          lhs.extent(3) == rhs.extent(3) && lhs.extent(4) == rhs.extent(4) &&
-         lhs.extent(5) == rhs.extent(5) && lhs.extent(6) == rhs.extent(6) &&
-         lhs.extent(7) == rhs.extent(7);
+         lhs.extent(5) == rhs.extent(5) && lhs.extent(6) == rhs.extent(6)
+#endif
+      ;
 }
 
 template <class LT, class... LP, class RT, class... RP>
@@ -1253,7 +1273,6 @@ struct DynRankViewRemap {
   const size_t n4;
   const size_t n5;
   const size_t n6;
-  const size_t n7;
 
   DynRankViewRemap(const ExecSpace& exec_space, const OutputView& arg_out,
                    const InputView& arg_in)
@@ -1265,8 +1284,7 @@ struct DynRankViewRemap {
         n3(std::min((size_t)arg_out.extent(3), (size_t)arg_in.extent(3))),
         n4(std::min((size_t)arg_out.extent(4), (size_t)arg_in.extent(4))),
         n5(std::min((size_t)arg_out.extent(5), (size_t)arg_in.extent(5))),
-        n6(std::min((size_t)arg_out.extent(6), (size_t)arg_in.extent(6))),
-        n7(std::min((size_t)arg_out.extent(7), (size_t)arg_in.extent(7))) {
+        n6(std::min((size_t)arg_out.extent(6), (size_t)arg_in.extent(6))) {
     using Policy = Kokkos::RangePolicy<ExecSpace>;
 
     Kokkos::parallel_for("Kokkos::DynRankViewRemap", Policy(exec_space, 0, n0),
@@ -1274,20 +1292,7 @@ struct DynRankViewRemap {
   }
 
   DynRankViewRemap(const OutputView& arg_out, const InputView& arg_in)
-      : output(arg_out),
-        input(arg_in),
-        n0(std::min((size_t)arg_out.extent(0), (size_t)arg_in.extent(0))),
-        n1(std::min((size_t)arg_out.extent(1), (size_t)arg_in.extent(1))),
-        n2(std::min((size_t)arg_out.extent(2), (size_t)arg_in.extent(2))),
-        n3(std::min((size_t)arg_out.extent(3), (size_t)arg_in.extent(3))),
-        n4(std::min((size_t)arg_out.extent(4), (size_t)arg_in.extent(4))),
-        n5(std::min((size_t)arg_out.extent(5), (size_t)arg_in.extent(5))),
-        n6(std::min((size_t)arg_out.extent(6), (size_t)arg_in.extent(6))),
-        n7(std::min((size_t)arg_out.extent(7), (size_t)arg_in.extent(7))) {
-    using Policy = Kokkos::RangePolicy<ExecSpace>;
-
-    Kokkos::parallel_for("Kokkos::DynRankViewRemap", Policy(0, n0), *this);
-  }
+      : DynRankViewRemap(ExecSpace{}, arg_out, arg_in) {}
 
   KOKKOS_INLINE_FUNCTION
   void operator()(const size_t i0) const {
@@ -1772,6 +1777,13 @@ auto create_mirror_view_and_copy(const Space&,
       Kokkos::view_alloc(typename Space::memory_space{}, name), src);
 }
 
+template <class T, class... P>
+auto create_mirror_view_and_copy(const Kokkos::DynRankView<T, P...>& src) {
+  return create_mirror_view_and_copy(
+      typename Kokkos::DynRankView<T, P...>::host_mirror_type::memory_space{},
+      src);
+}
+
 }  // namespace Kokkos
 
 //----------------------------------------------------------------------------
diff --git a/lib/kokkos/containers/src/Kokkos_DynamicView.hpp b/lib/kokkos/containers/src/Kokkos_DynamicView.hpp
index 7b7e0393af4..faffadcd101 100644
--- a/lib/kokkos/containers/src/Kokkos_DynamicView.hpp
+++ b/lib/kokkos/containers/src/Kokkos_DynamicView.hpp
@@ -331,19 +331,6 @@ class DynamicView : public Kokkos::ViewTraits<DataType, P...> {
     return r == 0 ? size() : 1;
   }
 
-  // clang-format off
-#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use stride(0) instead") KOKKOS_FUNCTION constexpr size_t stride_0() const { return stride(0); }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use stride(1) instead") KOKKOS_FUNCTION constexpr size_t stride_1() const { return stride(1); }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use stride(2) instead") KOKKOS_FUNCTION constexpr size_t stride_2() const { return stride(2); }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use stride(3) instead") KOKKOS_FUNCTION constexpr size_t stride_3() const { return stride(3); }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use stride(4) instead") KOKKOS_FUNCTION constexpr size_t stride_4() const { return stride(4); }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use stride(5) instead") KOKKOS_FUNCTION constexpr size_t stride_5() const { return stride(5); }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use stride(6) instead") KOKKOS_FUNCTION constexpr size_t stride_6() const { return stride(6); }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use stride(7) instead") KOKKOS_FUNCTION constexpr size_t stride_7() const { return stride(7); }
-#endif
-  // clang-format on
-
   template <typename iType>
   KOKKOS_INLINE_FUNCTION void stride(iType* const s) const {
     *s = 0;
@@ -991,6 +978,15 @@ auto create_mirror_view_and_copy(
       Kokkos::view_alloc(typename Space::memory_space{}, name), src);
 }
 
+template <class T, class... P>
+auto create_mirror_view_and_copy(
+    const Kokkos::Experimental::DynamicView<T, P...>& src) {
+  return create_mirror_view_and_copy(
+      typename Kokkos::Experimental::DynamicView<
+          T, P...>::host_mirror_type::memory_space{},
+      src);
+}
+
 }  // namespace Kokkos
 
 #ifdef KOKKOS_IMPL_PUBLIC_INCLUDE_NOTDEFINED_DYNAMICVIEW
diff --git a/lib/kokkos/containers/src/Kokkos_ErrorReporter.hpp b/lib/kokkos/containers/src/Kokkos_ErrorReporter.hpp
index 7f08725ff05..e13b45f0441 100644
--- a/lib/kokkos/containers/src/Kokkos_ErrorReporter.hpp
+++ b/lib/kokkos/containers/src/Kokkos_ErrorReporter.hpp
@@ -71,28 +71,6 @@ class ErrorReporter {
     return std::pair{std::move(reporters_out), std::move(reports_out)};
   }
 
-#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use capacity() instead")
-  int getCapacity() const { return capacity(); }
-
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use num_reports() instead")
-  int getNumReports() const { return num_reports(); }
-
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use num_report_attempts() instead")
-  int getNumReportAttempts() const { return num_report_attempts(); }
-
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use get_reports() instead")
-  void getReports(std::vector<int> &reporters_out,
-                  std::vector<report_type> &reports_out);
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use get_reports() instead")
-  void getReports(
-      typename Kokkos::View<int *, typename DeviceType::execution_space>::
-          host_mirror_type &reporters_out,
-      typename Kokkos::View<
-          report_type *, typename DeviceType::execution_space>::host_mirror_type
-          &reports_out);
-#endif
-
   bool full() const { return (num_report_attempts() >= capacity()); }
 
   void clear() const { Kokkos::deep_copy(m_numReportsAttempted, 0); }
@@ -130,52 +108,6 @@ class ErrorReporter {
   Kokkos::View<int *, device_type> m_reporters;
 };
 
-#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4
-template <typename ReportType, typename DeviceType>
-void ErrorReporter<ReportType, DeviceType>::getReports(
-    std::vector<int> &reporters_out, std::vector<report_type> &reports_out) {
-  reporters_out.clear();
-  reports_out.clear();
-  int num_reps = num_reports();
-
-  if (num_reps > 0) {
-    reporters_out.resize(num_reps);
-    reports_out.resize(num_reps);
-
-    Kokkos::View<int *, Kokkos::HostSpace> h_reporters(reporters_out.data(),
-                                                       num_reps);
-    Kokkos::View<report_type *, Kokkos::HostSpace> h_reports(reports_out.data(),
-                                                             num_reps);
-
-    Kokkos::deep_copy(h_reporters,
-                      Kokkos::subview(m_reporters, Kokkos::pair{0, num_reps}));
-    Kokkos::deep_copy(h_reports,
-                      Kokkos::subview(m_reports, Kokkos::pair{0, num_reps}));
-  }
-}
-
-template <typename ReportType, typename DeviceType>
-void ErrorReporter<ReportType, DeviceType>::getReports(
-    typename Kokkos::View<int *, typename DeviceType::execution_space>::
-        host_mirror_type &reporters_out,
-    typename Kokkos::View<report_type *, typename DeviceType::execution_space>::
-        host_mirror_type &reports_out) {
-  int num_reps  = num_reports();
-  reporters_out = typename Kokkos::View<int *, DeviceType>::host_mirror_type(
-      "ErrorReport::reporters_out", num_reps);
-  reports_out =
-      typename Kokkos::View<report_type *, DeviceType>::host_mirror_type(
-          "ErrorReport::reports_out", num_reps);
-
-  if (num_reps > 0) {
-    Kokkos::deep_copy(reporters_out,
-                      Kokkos::subview(m_reporters, Kokkos::pair{0, num_reps}));
-    Kokkos::deep_copy(reports_out,
-                      Kokkos::subview(m_reports, Kokkos::pair{0, num_reps}));
-  }
-}
-#endif
-
 }  // namespace Experimental
 }  // namespace Kokkos
 
diff --git a/lib/kokkos/containers/src/Kokkos_OffsetView.hpp b/lib/kokkos/containers/src/Kokkos_OffsetView.hpp
index 566d21a8749..a70ef9d9e6b 100644
--- a/lib/kokkos/containers/src/Kokkos_OffsetView.hpp
+++ b/lib/kokkos/containers/src/Kokkos_OffsetView.hpp
@@ -471,6 +471,7 @@ class OffsetView : public View<DataType, Properties...> {
     KOKKOS_IF_ON_HOST((return runtime_check_begins_ends_host(begins, ends);))
     KOKKOS_IF_ON_DEVICE(
         (return runtime_check_begins_ends_device(begins, ends);))
+    KOKKOS_IMPL_UNREACHABLE();
   }
 
   // Constructor around unmanaged data after checking begins < ends for all
@@ -1115,23 +1116,6 @@ KOKKOS_INLINE_FUNCTION
   return Kokkos::Experimental::Impl::subview_offset(src, args...);
 }
 
-#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4
-namespace Experimental {
-template <class D, class... P, class... Args>
-KOKKOS_DEPRECATED_WITH_COMMENT("Use Kokkos::subview instead")
-KOKKOS_INLINE_FUNCTION
-    typename Kokkos::Experimental::Impl::GetOffsetViewTypeFromViewType<
-        typename Kokkos::Impl::ViewMapping<
-            void /* deduce subview type from source view traits */
-            ,
-            ViewTraits<D, P...>, Args...>::type>::type
-    subview(const Kokkos::Experimental::OffsetView<D, P...>& src,
-            Args... args) {
-  return Kokkos::subview(src, args...);
-}
-}  // namespace Experimental
-#endif
-
 }  // namespace Kokkos
 //----------------------------------------------------------------------------
 //----------------------------------------------------------------------------
@@ -1151,12 +1135,20 @@ KOKKOS_INLINE_FUNCTION bool operator==(const OffsetView<LT, LP...>& lhs,
                         typename rhs_traits::array_layout> &&
          std::is_same_v<typename lhs_traits::memory_space,
                         typename rhs_traits::memory_space> &&
-         unsigned(lhs_traits::rank) == unsigned(rhs_traits::rank) &&
          lhs.data() == rhs.data() && lhs.span() == rhs.span() &&
-         lhs.extent(0) == rhs.extent(0) && lhs.extent(1) == rhs.extent(1) &&
-         lhs.extent(2) == rhs.extent(2) && lhs.extent(3) == rhs.extent(3) &&
-         lhs.extent(4) == rhs.extent(4) && lhs.extent(5) == rhs.extent(5) &&
-         lhs.extent(6) == rhs.extent(6) && lhs.extent(7) == rhs.extent(7) &&
+#ifndef KOKKOS_ENABLE_IMPL_VIEW_LEGACY
+         lhs.extents() == rhs.extents() &&
+#else
+         unsigned(lhs_traits::rank) == unsigned(rhs_traits::rank) &&
+         (lhs_traits::rank < 1 || (lhs.extent(0) == rhs.extent(0))) &&
+         (lhs_traits::rank < 2 || (lhs.extent(1) == rhs.extent(1))) &&
+         (lhs_traits::rank < 3 || (lhs.extent(2) == rhs.extent(2))) &&
+         (lhs_traits::rank < 4 || (lhs.extent(3) == rhs.extent(3))) &&
+         (lhs_traits::rank < 5 || (lhs.extent(4) == rhs.extent(4))) &&
+         (lhs_traits::rank < 6 || (lhs.extent(5) == rhs.extent(5))) &&
+         (lhs_traits::rank < 7 || (lhs.extent(6) == rhs.extent(6))) &&
+         (lhs_traits::rank < 8 || (lhs.extent(7) == rhs.extent(7))) &&
+#endif
          lhs.begin(0) == rhs.begin(0) && lhs.begin(1) == rhs.begin(1) &&
          lhs.begin(2) == rhs.begin(2) && lhs.begin(3) == rhs.begin(3) &&
          lhs.begin(4) == rhs.begin(4) && lhs.begin(5) == rhs.begin(5) &&
@@ -1182,12 +1174,21 @@ KOKKOS_INLINE_FUNCTION bool operator==(const View<LT, LP...>& lhs,
                         typename rhs_traits::array_layout> &&
          std::is_same_v<typename lhs_traits::memory_space,
                         typename rhs_traits::memory_space> &&
-         unsigned(lhs_traits::rank) == unsigned(rhs_traits::rank) &&
          lhs.data() == rhs.data() && lhs.span() == rhs.span() &&
-         lhs.extent(0) == rhs.extent(0) && lhs.extent(1) == rhs.extent(1) &&
-         lhs.extent(2) == rhs.extent(2) && lhs.extent(3) == rhs.extent(3) &&
-         lhs.extent(4) == rhs.extent(4) && lhs.extent(5) == rhs.extent(5) &&
-         lhs.extent(6) == rhs.extent(6) && lhs.extent(7) == rhs.extent(7);
+#ifndef KOKKOS_ENABLE_IMPL_VIEW_LEGACY
+         lhs.extents() == rhs.extents()
+#else
+         unsigned(lhs_traits::rank) == unsigned(rhs_traits::rank) &&
+         (lhs_traits::rank < 1 || (lhs.extent(0) == rhs.extent(0))) &&
+         (lhs_traits::rank < 2 || (lhs.extent(1) == rhs.extent(1))) &&
+         (lhs_traits::rank < 3 || (lhs.extent(2) == rhs.extent(2))) &&
+         (lhs_traits::rank < 4 || (lhs.extent(3) == rhs.extent(3))) &&
+         (lhs_traits::rank < 5 || (lhs.extent(4) == rhs.extent(4))) &&
+         (lhs_traits::rank < 6 || (lhs.extent(5) == rhs.extent(5))) &&
+         (lhs_traits::rank < 7 || (lhs.extent(6) == rhs.extent(6))) &&
+         (lhs_traits::rank < 8 || (lhs.extent(7) == rhs.extent(7)))
+#endif
+      ;
 }
 
 template <class LT, class... LP, class RT, class... RP>
@@ -1478,6 +1479,16 @@ create_mirror_view_and_copy(
     std::string const& name = "") {
   return {create_mirror_view_and_copy(space, src.view(), name), src.begins()};
 }
+
+template <class T, class... P>
+auto create_mirror_view_and_copy(
+    const Kokkos::Experimental::OffsetView<T, P...>& src) {
+  return create_mirror_view_and_copy(
+      typename Kokkos::Experimental::OffsetView<
+          T, P...>::host_mirror_type::memory_space{},
+      src);
+}
+
 } /* namespace Kokkos */
 
 //----------------------------------------------------------------------------
diff --git a/lib/kokkos/containers/src/Kokkos_UnorderedMap.hpp b/lib/kokkos/containers/src/Kokkos_UnorderedMap.hpp
index 73121c5d1ae..0cc1a0c9358 100644
--- a/lib/kokkos/containers/src/Kokkos_UnorderedMap.hpp
+++ b/lib/kokkos/containers/src/Kokkos_UnorderedMap.hpp
@@ -31,7 +31,6 @@ import kokkos.functional;
 
 #include <cstdint>
 
-#ifndef KOKKOS_ENABLE_DEPRECATED_CODE_4
 #if defined(KOKKOS_COMPILER_GNU) && !defined(__PGIC__) && \
     !defined(__CUDA_ARCH__)
 
@@ -46,12 +45,6 @@ import kokkos.functional;
 #define KOKKOS_IMPL_NONTEMPORAL_PREFETCH_STORE(addr) ((void)0)
 
 #endif
-#else
-#define KOKKOS_IMPL_NONTEMPORAL_PREFETCH_LOAD(addr) \
-  KOKKOS_NONTEMPORAL_PREFETCH_LOAD(addr)
-#define KOKKOS_IMPL_NONTEMPORAL_PREFETCH_STORE(addr) \
-  KOKKOS_NONTEMPORAL_PREFETCH_STORE(addr)
-#endif
 
 namespace Kokkos {
 
@@ -86,6 +79,23 @@ auto allocate_with_sequential_host_init_if_possible(
         Impl::with_properties_if_unset(alloc_prop, SequentialHostInit),
         std::forward<Args>(args)...);
 }
+
+// FIXME_SYCL This forces compare and swap to be used for the store as a simple
+// store is not visible to other threads with SYCL
+#ifdef KOKKOS_ENABLE_SYCL
+template <typename T>
+KOKKOS_FORCEINLINE_FUNCTION void store_workaround(T *const ref, T value) {
+  KOKKOS_IF_ON_HOST(
+      (desul::Impl::host_atomic_fetch_oper(
+           desul::Impl::_store_fetch_operator<T, const T>(), ref, value,
+           desul::MemoryOrderRelaxed(), desul::MemoryScopeDevice());));
+  KOKKOS_IF_ON_DEVICE(
+      (desul::Impl::device_atomic_fetch_oper(
+           desul::Impl::_store_fetch_operator<T, const T>(), ref, value,
+           desul::MemoryOrderRelaxed(), desul::MemoryScopeDevice());))
+}
+#endif
+
 }  // namespace Impl
 
 enum : unsigned { UnorderedMapInvalidIndex = ~0u };
@@ -637,34 +647,19 @@ class UnorderedMap {
       // list will only be appended during insert phase.
       // Need volatile_load as other threads may be appending.
 
-      // FIXME_SYCL replacement for memory_fence
-#ifdef KOKKOS_ENABLE_SYCL
-      size_type curr = Kokkos::atomic_load(curr_ptr);
-#else
       size_type curr = volatile_load(curr_ptr);
-#endif
 
       KOKKOS_IMPL_NONTEMPORAL_PREFETCH_LOAD(
           &m_keys[curr != invalid_index ? curr : 0]);
 #if defined(__MIC__)
 #pragma noprefetch
 #endif
-      while (curr != invalid_index && !m_equal_to(
-#ifdef KOKKOS_ENABLE_SYCL
-                                          Kokkos::atomic_load(&m_keys[curr])
-#else
-                                          volatile_load(&m_keys[curr])
-#endif
-                                              ,
-                                          k)) {
+      while (curr != invalid_index &&
+             !m_equal_to(volatile_load(&m_keys[curr]), k)) {
         result.increment_list_position();
         index_hint = curr;
         curr_ptr   = &m_next_index[curr];
-#ifdef KOKKOS_ENABLE_SYCL
-        curr = Kokkos::atomic_load(curr_ptr);
-#else
-        curr = volatile_load(curr_ptr);
-#endif
+        curr       = volatile_load(curr_ptr);
         KOKKOS_IMPL_NONTEMPORAL_PREFETCH_LOAD(
             &m_keys[curr != invalid_index ? curr : 0]);
       }
@@ -709,15 +704,15 @@ class UnorderedMap {
             KOKKOS_IMPL_NONTEMPORAL_PREFETCH_STORE(&m_keys[new_index]);
 // FIXME_SYCL replacement for memory_fence
 #ifdef KOKKOS_ENABLE_SYCL
-            Kokkos::atomic_store(&m_keys[new_index], k);
+            Impl::store_workaround(&m_keys[new_index], k);
 #else
             m_keys[new_index] = k;
 #endif
 
-            if (!is_set) {
+            if constexpr (!is_set) {
               KOKKOS_IMPL_NONTEMPORAL_PREFETCH_STORE(&m_values[new_index]);
 #ifdef KOKKOS_ENABLE_SYCL
-              Kokkos::atomic_store(&m_values[new_index], v);
+              Impl::store_workaround(&m_values[new_index], v);
 #else
               m_values[new_index] = v;
 #endif
@@ -928,20 +923,8 @@ class UnorderedMap {
                    std::is_same_v<std::remove_const_t<SValue>, value_type>>
   deep_copy_view(
       UnorderedMap<SKey, SValue, SDevice, Hasher, EqualTo> const &src) {
-#ifndef KOKKOS_ENABLE_DEPRECATED_CODE_4
     // To deep copy UnorderedMap, capacity must be identical
     KOKKOS_EXPECTS(capacity() == src.capacity());
-#else
-    if (capacity() != src.capacity()) {
-      allocate_view(src);
-#ifdef KOKKOS_ENABLE_DEPRECATION_WARNINGS
-      Kokkos::Impl::log_warning(
-          "Warning: deep_copy_view() allocating views is deprecated. Must call "
-          "with UnorderedMaps of identical capacity, or use "
-          "create_copy_view().\n");
-#endif
-    }
-#endif
 
     if (m_hash_lists.data() != src.m_hash_lists.data()) {
       Kokkos::deep_copy(m_available_indexes, src.m_available_indexes);
@@ -952,7 +935,7 @@ class UnorderedMap {
       Kokkos::deep_copy(exec_space, m_hash_lists, src.m_hash_lists);
       Kokkos::deep_copy(exec_space, m_next_index, src.m_next_index);
       Kokkos::deep_copy(exec_space, m_keys, src.m_keys);
-      if (!is_set) {
+      if constexpr (!is_set) {
         Kokkos::deep_copy(exec_space, m_values, src.m_values);
       }
       Kokkos::deep_copy(exec_space, m_scalars, src.m_scalars);
diff --git a/lib/kokkos/containers/src/impl/Kokkos_UnorderedMap_impl.hpp b/lib/kokkos/containers/src/impl/Kokkos_UnorderedMap_impl.hpp
index c5c5f1a0b48..3ea9e6ec009 100644
--- a/lib/kokkos/containers/src/impl/Kokkos_UnorderedMap_impl.hpp
+++ b/lib/kokkos/containers/src/impl/Kokkos_UnorderedMap_impl.hpp
@@ -91,7 +91,7 @@ struct UnorderedMapErase {
       next                     = m_map.m_next_index[curr];
       m_map.m_next_index[curr] = invalid_index;
       m_map.m_keys[curr]       = key_type();
-      if (m_map.is_set) m_map.m_values[curr] = value_type();
+      if constexpr (!map_type::is_set) m_map.m_values[curr] = value_type();
       curr                  = next;
       m_map.m_hash_lists(i) = next;
     }
@@ -110,7 +110,7 @@ struct UnorderedMapErase {
           m_map.m_next_index[prev] = next;
           m_map.m_next_index[curr] = invalid_index;
           m_map.m_keys[curr]       = key_type();
-          if (map_type::is_set) m_map.m_values[curr] = value_type();
+          if constexpr (!map_type::is_set) m_map.m_values[curr] = value_type();
         }
         curr = next;
       }
diff --git a/lib/kokkos/containers/unit_tests/CMakeLists.txt b/lib/kokkos/containers/unit_tests/CMakeLists.txt
index 8f95dc91fb4..732c719667c 100644
--- a/lib/kokkos/containers/unit_tests/CMakeLists.txt
+++ b/lib/kokkos/containers/unit_tests/CMakeLists.txt
@@ -28,6 +28,7 @@ foreach(Tag Threads;Serial;OpenMP;HPX;Cuda;HIP;SYCL)
       ScatterView
       WithoutInitializing
       UnorderedMap
+      UnorderedSet
       ViewCtorPropEmbeddedDim
     )
       # Write to a temporary intermediate file and call configure_file to avoid
@@ -56,7 +57,5 @@ foreach(Tag Threads;Serial;OpenMP;HPX;Cuda;HIP;SYCL)
   endif()
 endforeach()
 
-set(COMPILE_ONLY_SOURCES TestCreateMirror.cpp TestDualViewParameterPack.cpp TestIsViewTrait.cpp
-                         TestDynRankViewTypedefs.cpp
-)
+set(COMPILE_ONLY_SOURCES TestCreateMirror.cpp TestIsViewTrait.cpp TestDynRankViewTypedefs.cpp)
 kokkos_add_executable(ContainersTestCompileOnly SOURCES TestCompileMain.cpp ${COMPILE_ONLY_SOURCES})
diff --git a/lib/kokkos/containers/unit_tests/TestCreateMirror.cpp b/lib/kokkos/containers/unit_tests/TestCreateMirror.cpp
index 884f94ec31c..02361906e4c 100644
--- a/lib/kokkos/containers/unit_tests/TestCreateMirror.cpp
+++ b/lib/kokkos/containers/unit_tests/TestCreateMirror.cpp
@@ -91,6 +91,9 @@ void test_create_mirror_properties(const View& view) {
   check_memory_space(create_mirror_view(view_alloc(DefaultExecutionSpace{},                            DeviceMemorySpace{}), view), DeviceMemorySpace{});
 
   // create_mirror_view_and_copy
+  // FIXME DynamicView: host_mirror_type is the same type
+  if constexpr (!is_dynamic_view<View>::value)
+    check_memory_space(create_mirror_view_and_copy(                   view), host_mirror_test_space(view));
   check_memory_space(create_mirror_view_and_copy(HostSpace{},         view), HostSpace{});
   check_memory_space(create_mirror_view_and_copy(DeviceMemorySpace{}, view), DeviceMemorySpace{});
 
diff --git a/lib/kokkos/containers/unit_tests/TestDualViewParameterPack.cpp b/lib/kokkos/containers/unit_tests/TestDualViewParameterPack.cpp
deleted file mode 100644
index e25ca9f079b..00000000000
--- a/lib/kokkos/containers/unit_tests/TestDualViewParameterPack.cpp
+++ /dev/null
@@ -1,38 +0,0 @@
-// SPDX-License-Identifier: Apache-2.0 WITH LLVM-exception
-// SPDX-FileCopyrightText: Copyright Contributors to the Kokkos project
-
-#include <Kokkos_Macros.hpp>
-#ifdef KOKKOS_ENABLE_EXPERIMENTAL_CXX20_MODULES
-import kokkos.core;
-import kokkos.dual_view;
-#else
-#include <Kokkos_Core.hpp>
-#include <Kokkos_DualView.hpp>
-#endif
-
-#include <type_traits>
-
-namespace {
-
-template <class DataType, class Arg1Type = void, class Arg2Type = void,
-          class Arg3Type = void>
-void not_supported_anymore(
-    Kokkos::DualView<DataType, Arg1Type, Arg2Type, Arg2Type> x) {
-  static_assert(Kokkos::is_dual_view_v<decltype(x)>);
-}
-
-template <class DataType, class... Properties>
-void prefer_instead(Kokkos::DualView<DataType, Properties...> x) {
-  static_assert(Kokkos::is_dual_view_v<decltype(x)>);
-}
-
-using KDV = Kokkos::DualView<int*>;
-
-#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4
-static_assert(
-    std::is_void_v<decltype(not_supported_anymore(std::declval<KDV>()))>);
-#endif
-
-static_assert(std::is_void_v<decltype(prefer_instead(std::declval<KDV>()))>);
-
-}  // namespace
diff --git a/lib/kokkos/containers/unit_tests/TestDynRankViewTypedefs.cpp b/lib/kokkos/containers/unit_tests/TestDynRankViewTypedefs.cpp
index 2bc2a0c5872..5a084bc310c 100644
--- a/lib/kokkos/containers/unit_tests/TestDynRankViewTypedefs.cpp
+++ b/lib/kokkos/containers/unit_tests/TestDynRankViewTypedefs.cpp
@@ -84,7 +84,7 @@ constexpr bool test_view_typedefs_impl() {
   static_assert(std::is_same_v<typename ViewType::memory_space, typename Space::memory_space>);
   static_assert(std::is_same_v<typename ViewType::device_type, Kokkos::Device<typename ViewType::execution_space, typename ViewType::memory_space>>);
   static_assert(std::is_same_v<typename ViewType::memory_traits, MemoryTraitsType>);
-  static_assert(std::is_same_v<typename ViewType::host_mirror_space, HostMirrorSpace>);
+  static_assert(std::is_same_v<typename ViewType::host_mirror_space::memory_space, typename HostMirrorSpace::memory_space>);
   static_assert(std::is_same_v<typename ViewType::size_type, typename ViewType::memory_space::size_type>);
 
   // FIXME: should be deprecated in favor of reference
@@ -120,7 +120,7 @@ KOKKOS_IMPL_DISABLE_DEPRECATED_WARNINGS_POP()
                                             typename ViewType::memory_traits>>);
   static_assert(std::is_same_v<typename ViewType::host_mirror_type,
                                Kokkos::DynRankView<typename ViewType::non_const_data_type, typename ViewType::array_layout,
-                                                   HostMirrorSpace
+                                                   typename HostMirrorSpace::memory_space
                                                    /*, typename ViewTraitsType::hooks_policy*/>>);
 
 /* FIXME: these don't exist in DynRankView, should they?
@@ -221,12 +221,12 @@ namespace TestInt {
   using layout_type = Kokkos::DefaultExecutionSpace::array_layout;
   using space = Kokkos::DefaultExecutionSpace;
   using memory_traits = Kokkos::MemoryTraits<>;
-  // HostMirrorSpace is a mess so: if the default exec is a host exec, that is it
+  // If the default exec is a host exec, that is it
   using host_mirror_space = std::conditional_t<is_host_exec, Kokkos::DefaultExecutionSpace,
-  // otherwise if unified memory is not on its HostSpace
-                               std::conditional_t<!has_unified_mem_space, Kokkos::HostSpace,
-  // otherwise its the following Device type
-                               Kokkos::Device<Kokkos::DefaultHostExecutionSpace, typename Kokkos::DefaultExecutionSpace::memory_space>>>;
+  // otherwise if unified memory is on, use DefaultExecutionSpace
+                               std::conditional_t<has_unified_mem_space, Kokkos::DefaultExecutionSpace,
+  // else use host execution space
+                                  Kokkos::DefaultHostExecutionSpace>>;
   static_assert(test_view_typedefs<layout_type, space, memory_traits, host_mirror_space, int, int&>(
                      ViewParams<int>{}));
 }
@@ -236,12 +236,12 @@ namespace TestIntDefaultExecutionSpace {
   using layout_type = Kokkos::DefaultExecutionSpace::array_layout;
   using space = Kokkos::DefaultExecutionSpace;
   using memory_traits = Kokkos::MemoryTraits<>;
-  // HostMirrorSpace is a mess so: if the default exec is a host exec, it is HostSpace (note difference from View<int> ...)
-  using host_mirror_space = std::conditional_t<is_host_exec, Kokkos::HostSpace,
-  // otherwise if unified memory is not on its also HostSpace!
-                               std::conditional_t<!has_unified_mem_space, Kokkos::HostSpace,
-  // otherwise its the following memory space ...
-                               Kokkos::DefaultExecutionSpace::memory_space>>;
+  // If the default exec is a host exec, that is it
+  using host_mirror_space = std::conditional_t<is_host_exec, Kokkos::DefaultExecutionSpace,
+  // otherwise if unified memory is on, use DefaultExecutionSpace
+                               std::conditional_t<has_unified_mem_space, Kokkos::DefaultExecutionSpace,
+  // else use host execution space
+                                Kokkos::DefaultHostExecutionSpace>>;
   static_assert(test_view_typedefs<layout_type, space, memory_traits, host_mirror_space, int, int&>(
                      ViewParams<int, Kokkos::DefaultExecutionSpace>{}));
 }
@@ -251,7 +251,7 @@ namespace TestFloatPPHostSpace {
   using layout_type = Kokkos::LayoutRight;
   using space = Kokkos::HostSpace;
   using memory_traits = Kokkos::MemoryTraits<>;
-  using host_mirror_space = Kokkos::HostSpace;
+  using host_mirror_space = Kokkos::DefaultHostExecutionSpace;
   static_assert(test_view_typedefs<layout_type, space, memory_traits, host_mirror_space, const float, const float&>(
                      ViewParams<const float, Kokkos::HostSpace>{}));
 }
@@ -261,7 +261,7 @@ namespace TestFloatPPDeviceDefaultHostExecHostSpace {
   using layout_type = Kokkos::LayoutRight;
   using space = Kokkos::Device<Kokkos::DefaultHostExecutionSpace, Kokkos::HostSpace>;
   using memory_traits = Kokkos::MemoryTraits<>;
-  using host_mirror_space = Kokkos::HostSpace;
+  using host_mirror_space = Kokkos::DefaultHostExecutionSpace;
   static_assert(test_view_typedefs<layout_type, space, memory_traits, host_mirror_space, float, float&>(
                      ViewParams<float, Kokkos::LayoutRight, Kokkos::Device<Kokkos::DefaultHostExecutionSpace, Kokkos::HostSpace>>{}));
 }
@@ -271,12 +271,12 @@ namespace TestIntAtomic {
   using layout_type = Kokkos::DefaultExecutionSpace::array_layout;
   using space = Kokkos::DefaultExecutionSpace;
   using memory_traits = Kokkos::MemoryTraits<Kokkos::Atomic>;
-  // HostMirrorSpace is a mess so: if the default exec is a host exec, that is it
+  // If the default exec is a host exec, that is it
   using host_mirror_space = std::conditional_t<is_host_exec, Kokkos::DefaultExecutionSpace,
-  // otherwise if unified memory is not on its HostSpace
-                               std::conditional_t<!has_unified_mem_space, Kokkos::HostSpace,
-  // otherwise its the following Device type
-                               Kokkos::Device<Kokkos::DefaultHostExecutionSpace, typename Kokkos::DefaultExecutionSpace::memory_space>>>;
+  // otherwise if unified memory is on, use DefaultExecutionSpace
+                               std::conditional_t<has_unified_mem_space,Kokkos::DefaultExecutionSpace,
+  // else use host execution space
+                                Kokkos::DefaultHostExecutionSpace>>;
 #ifdef KOKKOS_ENABLE_IMPL_VIEW_LEGACY
   using expected_ref_type = Kokkos::Impl::AtomicDataElement<Kokkos::ViewTraits<int*******, Kokkos::MemoryTraits<Kokkos::Atomic>>>;
 #else
diff --git a/lib/kokkos/containers/unit_tests/TestDynRankView_Ctors.hpp b/lib/kokkos/containers/unit_tests/TestDynRankView_Ctors.hpp
index 445557e88dd..6a90b371a91 100644
--- a/lib/kokkos/containers/unit_tests/TestDynRankView_Ctors.hpp
+++ b/lib/kokkos/containers/unit_tests/TestDynRankView_Ctors.hpp
@@ -40,11 +40,51 @@ void test_dyn_rank_view_ctor_from_members() {
     ASSERT_EQ(data.data(), drv.data());
   }
 }
+template <class DataType, class ExecSpace, class LayOut>
+static void test_required_allocation_size() {
+  ::testing::FLAGS_gtest_death_test_style = "threadsafe";
+
+  using DynRankType  = Kokkos::DynRankView<DataType, LayOut, ExecSpace>;
+  const size_t bytes = sizeof(DataType);
+  auto size_length_1 = DynRankType::required_allocation_size(10);
+  ASSERT_EQ(size_length_1, bytes * 10);
+  auto size_length_2 = DynRankType::required_allocation_size(10, 20);
+  ASSERT_EQ(size_length_2, bytes * 10 * 20);
+  auto size_length_3 = DynRankType::required_allocation_size(10, 20, 3);
+  ASSERT_EQ(size_length_3, bytes * 10 * 20 * 3);
+  auto size_length_7 =
+      DynRankType::required_allocation_size(2, 3, 4, 5, 6, 7, 8);
+  ASSERT_EQ(size_length_7, bytes * 2 * 3 * 4 * 5 * 6 * 7 * 8);
+}
+
+template <class DataType, class ExecSpace, class LayOut>
+static void test_required_allocation_size_death() {
+#ifndef KOKKOS_ENABLE_DEPRECATED_CODE_5
+#ifndef KOKKOS_ENABLE_DEBUG
+  GTEST_SKIP() << "only enforced when debug checks are enabled";
+  KOKKOS_IMPL_UNREACHABLE();
+#endif
+  ::testing::FLAGS_gtest_death_test_style = "threadsafe";
+  using DynRankType = Kokkos::DynRankView<DataType, LayOut, ExecSpace>;
+  ASSERT_DEATH(DynRankType::required_allocation_size(2, 3, 4, 5, 6, 7, 8, 9),
+               "Cannot allocate 8 dimensions");
+#endif
+}
 
 TEST(TEST_CATEGORY, dyn_rank_view_ctor_from_members) {
   test_dyn_rank_view_ctor_from_members();
 }
 
+TEST(TEST_CATEGORY, dyn_rank_view_required_allocation_size) {
+  test_required_allocation_size<double, TEST_EXECSPACE, Kokkos::LayoutRight>();
+  test_required_allocation_size<int, TEST_EXECSPACE, Kokkos::LayoutRight>();
+}
+
+TEST(TEST_CATEGORY_DEATH, dyn_rank_view_required_allocation_size_death) {
+  test_required_allocation_size_death<double, TEST_EXECSPACE,
+                                      Kokkos::LayoutRight>();
+}
+
 #ifndef KOKKOS_ENABLE_IMPL_VIEW_LEGACY
 void test_dyn_rank_view_ctor_from_layout_stride() {
   using drview_t =
diff --git a/lib/kokkos/containers/unit_tests/TestDynViewAPI.hpp b/lib/kokkos/containers/unit_tests/TestDynViewAPI.hpp
index 2a170553cf3..987727a2dde 100644
--- a/lib/kokkos/containers/unit_tests/TestDynViewAPI.hpp
+++ b/lib/kokkos/containers/unit_tests/TestDynViewAPI.hpp
@@ -1175,8 +1175,9 @@ class TestDynViewAPI {
     auto hvx = Kokkos::create_mirror_view(vx);
     Kokkos::deep_copy(hvx, vx);
     ASSERT_EQ(rank(hvx), rank(hmx));
-    ASSERT_EQ(hvx.extent(0), hmx.extent(0));
-    ASSERT_EQ(hvx.extent(1), hmx.extent(1));
+    for (int r = 0; r < static_cast<int>(rank(hvx)); ++r) {
+      ASSERT_EQ(hvx.extent(r), hmx.extent(r));
+    }
 
     // copy-assign View to DynRankView
     dView0 dfromvy = vy;
@@ -1185,8 +1186,9 @@ class TestDynViewAPI {
     auto hvy = Kokkos::create_mirror_view(vy);
     Kokkos::deep_copy(hvy, vy);
     ASSERT_EQ(rank(hvy), rank(hmy));
-    ASSERT_EQ(hvy.extent(0), hmy.extent(0));
-    ASSERT_EQ(hvy.extent(1), hmy.extent(1));
+    for (int r = 0; r < static_cast<int>(rank(hvy)); ++r) {
+      ASSERT_EQ(hvy.extent(r), hmy.extent(r));
+    }
 
     View7 vtest1("vtest1", 2, 2, 2, 2, 2, 2, 2);
     dView0 dfromv1(vtest1);
diff --git a/lib/kokkos/containers/unit_tests/TestErrorReporter.hpp b/lib/kokkos/containers/unit_tests/TestErrorReporter.hpp
index 4ce301e6986..d86e11dbaab 100644
--- a/lib/kokkos/containers/unit_tests/TestErrorReporter.hpp
+++ b/lib/kokkos/containers/unit_tests/TestErrorReporter.hpp
@@ -62,16 +62,6 @@ struct ErrorReporterDriverBase {
     using namespace std;
     int num_reported = m_errorReporter.num_reports();
     int num_attempts = m_errorReporter.num_report_attempts();
-#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4
-#ifdef KOKKOS_ENABLE_DEPRECATION_WARNINGS
-    KOKKOS_IMPL_DISABLE_DEPRECATED_WARNINGS_PUSH()
-#endif
-    EXPECT_EQ(num_reported, m_errorReporter.getNumReports());
-    EXPECT_EQ(num_attempts, m_errorReporter.getNumReportAttempts());
-#ifdef KOKKOS_ENABLE_DEPRECATION_WARNINGS
-    KOKKOS_IMPL_DISABLE_DEPRECATED_WARNINGS_POP()
-#endif
-#endif
 
     int expected_num_reports = min(reporter_capacity, test_size / 2);
     EXPECT_EQ(expected_num_reports, num_reported);
@@ -98,37 +88,6 @@ void TestErrorReporter() {
   tester_type test2(10, 100);
   auto [reporters2, reports2] = test2.m_errorReporter.get_reports();
   checkReportersAndReportsAgree(reporters2, reports2);
-
-#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4
-#ifdef KOKKOS_ENABLE_DEPRECATION_WARNINGS
-  KOKKOS_IMPL_DISABLE_DEPRECATED_WARNINGS_PUSH()
-#endif
-  test2.m_errorReporter.getReports(reporters, reports);
-  checkReportersAndReportsAgree(reporters, reports);
-
-  typename Kokkos::View<int *,
-                        typename ErrorReporterDriverType::execution_space>::
-      host_mirror_type view_reporters;
-  typename Kokkos::View<typename tester_type::report_type *,
-                        typename ErrorReporterDriverType::execution_space>::
-      host_mirror_type view_reports;
-  test2.m_errorReporter.getReports(view_reporters, view_reports);
-
-  int num_reports = view_reporters.extent(0);
-  reporters.clear();
-  reports.clear();
-  reporters.reserve(num_reports);
-  reports.reserve(num_reports);
-
-  for (int i = 0; i < num_reports; ++i) {
-    reporters.push_back(view_reporters(i));
-    reports.push_back(view_reports(i));
-  }
-  checkReportersAndReportsAgree(reporters, reports);
-#ifdef KOKKOS_ENABLE_DEPRECATION_WARNINGS
-  KOKKOS_IMPL_DISABLE_DEPRECATED_WARNINGS_POP()
-#endif
-#endif
 }
 
 template <typename DeviceType>
diff --git a/lib/kokkos/containers/unit_tests/TestUnorderedMap.hpp b/lib/kokkos/containers/unit_tests/TestUnorderedMap.hpp
index 0408b35fb27..97394c69fd6 100644
--- a/lib/kokkos/containers/unit_tests/TestUnorderedMap.hpp
+++ b/lib/kokkos/containers/unit_tests/TestUnorderedMap.hpp
@@ -599,6 +599,49 @@ TEST(TEST_CATEGORY, UnorderedMap_View_as_value) {
   ASSERT_GE(map_copy.capacity(), 200u);
   ASSERT_TRUE(map_copy.is_allocated());
 }
+
+struct NonComparableType {
+  bool operator==(NonComparableType const &) = delete;
+  bool operator!=(NonComparableType const &) = delete;
+  double dummy[3];  //>8bytes to force triggering the lock-table based atomics
+};
+
+/**
+ * @test This test ensures that an @ref UnorderedMap can be used with a
+ * value_type that does not provide comparison. This is relevant since we need a
+ * SYCL workaround for volatile_load and store to make the map work.
+ */
+TEST(TEST_CATEGORY, UnorderedMap_non_comparable_type_as_value) {
+  using value_type = NonComparableType;
+  using map_type   = Kokkos::UnorderedMap<int, value_type, Kokkos::HostSpace>;
+  map_type map(Kokkos::view_alloc("test NonComparableType umap"), 150);
+  // creation
+  ASSERT_EQ(map.size(), 0u);
+  ASSERT_GE(map.capacity(), 150u);
+  ASSERT_TRUE(map.is_allocated());
+
+  // insert
+  ASSERT_TRUE(map.insert(1, NonComparableType{}).success());
+  ASSERT_TRUE(map.insert(2, NonComparableType{}).success());
+  ASSERT_EQ(map.size(), 2u);
+
+  // copy
+  map_type map_copy(map);
+  ASSERT_EQ(map_copy.size(), 2u);
+  ASSERT_GE(map_copy.capacity(), 150u);
+  ASSERT_TRUE(map_copy.is_allocated());
+
+  // rehash
+  ASSERT_TRUE(map.rehash(200u));
+  ASSERT_GE(map.capacity(), 200u);
+  ASSERT_TRUE(map.is_allocated());
+
+  // assign
+  map_copy = map;
+  ASSERT_EQ(map_copy.size(), 2u);
+  ASSERT_GE(map_copy.capacity(), 200u);
+  ASSERT_TRUE(map_copy.is_allocated());
+}
 }  // namespace Test
 
 #endif  // KOKKOS_TEST_UNORDERED_MAP_HPP
diff --git a/lib/kokkos/containers/unit_tests/TestUnorderedSet.hpp b/lib/kokkos/containers/unit_tests/TestUnorderedSet.hpp
new file mode 100644
index 00000000000..89291cd74c1
--- /dev/null
+++ b/lib/kokkos/containers/unit_tests/TestUnorderedSet.hpp
@@ -0,0 +1,129 @@
+// SPDX-License-Identifier: Apache-2.0 WITH LLVM-exception
+// SPDX-FileCopyrightText: Copyright Contributors to the Kokkos project
+
+#ifndef KOKKOS_TEST_UNORDERED_SET_HPP
+#define KOKKOS_TEST_UNORDERED_SET_HPP
+
+#include <random>
+
+#include <gtest/gtest.h>
+#include <Kokkos_Macros.hpp>
+#ifdef KOKKOS_ENABLE_EXPERIMENTAL_CXX20_MODULES
+import kokkos.core;
+import kokkos.random;
+import kokkos.sort;
+import kokkos.std_algorithms;
+import kokkos.unordered_map;
+#else
+#include <Kokkos_Core.hpp>
+#include <Kokkos_Random.hpp>
+#include <Kokkos_Sort.hpp>
+#include <Kokkos_StdAlgorithms.hpp>
+#include <Kokkos_UnorderedMap.hpp>
+#endif
+
+namespace {
+
+template <typename MapType>
+struct Inserter {
+  MapType map;
+
+  template <std::integral T>
+  KOKKOS_FUNCTION void operator()(const T idx) const {
+    Kokkos::UnorderedMapInsertResult res = map.insert(idx);
+    if (!res.success()) Kokkos::abort("Inserter: insert failed.");
+  }
+};
+
+template <typename MapType, typename KeyViewType>
+struct Eraser {
+  MapType map;
+  KeyViewType keys;
+
+  template <std::integral T>
+  KOKKOS_FUNCTION void operator()(const T idx) const {
+    if (!map.erase(keys(idx))) Kokkos::abort("Eraser: erase failed.");
+  }
+};
+
+// Ensure that inserting into, erasing from, and rehashing an unordered set
+// works.
+TEST(TEST_CATEGORY, UnorderedSet_insert_erase_and_rehash) {
+  // First, size_all entries will be inserted into the set.
+  // Then, size_erased will be erased from it before rehash.
+  // Once rehashing is done, the capacity of the set is expected to
+  // be smaller than the one of the initial set.
+  constexpr size_t size_all    = 2579;
+  constexpr size_t size_erased = 568;
+
+  using uset_type = Kokkos::UnorderedMap<size_t, void, TEST_EXECSPACE>;
+  static_assert(uset_type::is_set);
+
+  using key_view_type =
+      Kokkos::View<typename uset_type::key_type*, TEST_EXECSPACE>;
+
+  const TEST_EXECSPACE exec{};
+
+  // Initialize the set.
+  uset_type uset(Kokkos::view_alloc(exec, "test uset"), size_all);
+  const auto initial_capacity = uset.capacity();
+
+  ASSERT_GE(uset.capacity(), size_all);
+  ASSERT_EQ(uset.size(), 0u);
+
+  // Insert size_all keys.
+  Kokkos::parallel_for(
+      "uset test - insert " + std::to_string(size_all) + " values",
+      Kokkos::RangePolicy(exec, 0, size_all), Inserter<uset_type>{.map = uset});
+  exec.fence();
+
+  ASSERT_GE(uset.capacity(), size_all);
+  ASSERT_EQ(uset.size(), size_all);
+
+  // Always try to erase truly random indices by initializing the random pool
+  // randomly.
+  std::mt19937 rng(testing::UnitTest::GetInstance()->random_seed());
+  const uint64_t seed = std::uniform_int_distribution<uint64_t>{}(rng);
+
+  // Generate random indices between 0 and size_all. Those will be erased.
+  Kokkos::Random_XorShift64_Pool<TEST_EXECSPACE> generator(seed);
+  key_view_type keys_erased(
+      Kokkos::view_alloc(Kokkos::WithoutInitializing, exec,
+                         "keys that will be erased"),
+      size_erased);
+  Kokkos::fill_random(exec, keys_erased, generator, size_all);
+  Kokkos::sort(exec, keys_erased);
+
+  // Filter out any duplicated index.
+  namespace KE = Kokkos::Experimental;
+  const auto keys_erased_end =
+      KE::unique(exec, KE::begin(keys_erased), KE::end(keys_erased));
+  const size_t keys_erased_size =
+      KE::distance(KE::begin(keys_erased), keys_erased_end);
+  const size_t expected_uset_size = size_all - keys_erased_size;
+
+  // Start erasing at random keys.
+  ASSERT_TRUE(uset.begin_erase());
+  auto keys_erased_subview = Kokkos::subview(
+      keys_erased, Kokkos::make_pair<size_t, size_t>(0, keys_erased_size));
+  Kokkos::parallel_for(
+      "uset test - erase " + std::to_string(keys_erased_size) + " values",
+      Kokkos::RangePolicy(exec, 0, keys_erased_size),
+      Eraser<uset_type, decltype(keys_erased_subview)>{
+          .map = uset, .keys = std::move(keys_erased_subview)});
+  exec.fence();
+  ASSERT_TRUE(uset.end_erase());
+
+  ASSERT_GE(uset.capacity(), size_all);
+  ASSERT_EQ(uset.size(), expected_uset_size);
+
+  // Rehashing should not increase the set capacity.
+  uset.rehash(expected_uset_size);
+
+  ASSERT_LE(uset.capacity(), initial_capacity);
+  ASSERT_EQ(uset.size(), expected_uset_size);
+}
+
+}  // namespace
+
+#endif  // KOKKOS_TEST_UNORDERED_SET_HPP
diff --git a/lib/kokkos/core/perf_test/PerfTest_Stream.cpp b/lib/kokkos/core/perf_test/PerfTest_Stream.cpp
index 204e40e41ee..f4b5c6ed539 100644
--- a/lib/kokkos/core/perf_test/PerfTest_Stream.cpp
+++ b/lib/kokkos/core/perf_test/PerfTest_Stream.cpp
@@ -96,8 +96,7 @@ int validate_array(V& a_dev, typename V::const_value_type expected) {
 
   // all values here are pretty easy for float types to represent
   // so let's make the tolerances very tight.
-  return std::abs(avgError / expected) >
-         Kokkos::Experimental::epsilon_v<scalar_type>;
+  return std::abs(avgError / expected) > Kokkos::epsilon_v<scalar_type>;
 }
 
 template <unsigned MemTraits>
diff --git a/lib/kokkos/core/perf_test/PerfTest_ViewFirstTouch_DeepCopy.cpp b/lib/kokkos/core/perf_test/PerfTest_ViewFirstTouch_DeepCopy.cpp
index 4f042abc4ab..554b51b2164 100644
--- a/lib/kokkos/core/perf_test/PerfTest_ViewFirstTouch_DeepCopy.cpp
+++ b/lib/kokkos/core/perf_test/PerfTest_ViewFirstTouch_DeepCopy.cpp
@@ -15,7 +15,7 @@ void ViewFirstTouch_DeepCopy(benchmark::State& state) {
   for (auto _ : state) {
     Kokkos::Timer timer;
     Kokkos::deep_copy(v_a, init_value);
-    KokkosBenchmark::report_results(state, v_a, 2, timer.seconds());
+    KokkosBenchmark::report_results(state, v_a, 1, timer.seconds());
   }
 }
 
diff --git a/lib/kokkos/core/src/CMakeLists.txt b/lib/kokkos/core/src/CMakeLists.txt
index 61383d86cc4..26123cafc81 100644
--- a/lib/kokkos/core/src/CMakeLists.txt
+++ b/lib/kokkos/core/src/CMakeLists.txt
@@ -87,6 +87,11 @@ if(KOKKOS_ENABLE_SYCL)
   append_glob(KOKKOS_CORE_HEADERS ${CMAKE_CURRENT_SOURCE_DIR}/SYCL/*.hpp)
 endif()
 
+if(KOKKOS_ENABLE_NEXTSILICON)
+  append_glob(KOKKOS_CORE_SRCS ${CMAKE_CURRENT_SOURCE_DIR}/NextSilicon/*.cpp)
+  append_glob(KOKKOS_CORE_HEADERS ${CMAKE_CURRENT_SOURCE_DIR}/NextSilicon/*.hpp)
+endif()
+
 if(NOT desul_FOUND)
   if(KOKKOS_ENABLE_CUDA)
     append_glob(KOKKOS_CORE_SRCS ${KOKKOS_SOURCE_DIR}/tpls/desul/src/Lock_Array_CUDA.cpp)
@@ -148,7 +153,7 @@ if(Kokkos_ENABLE_IMPL_MDSPAN)
   if(Kokkos_ENABLE_MDSPAN_EXTERNAL)
     global_set(KOKKOS_MDSPAN_VERSION "unknown")
     message(STATUS "Using external mdspan")
-    target_link_libraries(kokkoscore PUBLIC std::mdspan)
+    target_link_libraries(kokkoscore PUBLIC mdspan::mdspan)
   else()
     target_include_directories(kokkoscore SYSTEM PUBLIC $<BUILD_INTERFACE:${KOKKOS_SOURCE_DIR}/tpls/mdspan/include>)
 
@@ -185,6 +190,8 @@ if(NOT KOKKOS_ENABLE_COMPILE_AS_CMAKE_LANGUAGE)
 endif()
 kokkos_link_tpl(kokkoscore PUBLIC LIBQUADMATH)
 
+kokkos_link_tpl(kokkoscore PUBLIC NEXTAPI)
+
 if(desul_FOUND)
   target_link_libraries(kokkoscore PUBLIC desul_atomics)
 endif()
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda.hpp
index 2fa44c175a1..4c96e47b951 100644
--- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda.hpp
+++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda.hpp
@@ -86,6 +86,9 @@ class Cuda {
   //! This execution space preferred device_type
   using device_type = Kokkos::Device<execution_space, memory_space>;
 
+  //! The index_type best suited for this execution space.
+  using index_type = memory_space::index_type;
+
   //! The size_type best suited for this execution space.
   using size_type = memory_space::size_type;
 
@@ -128,9 +131,17 @@ class Cuda {
   KOKKOS_FUNCTION Cuda& operator=(Cuda&& other) noexcept {
     return *this = static_cast<const Cuda&>(other);
   }
-  ~Cuda();
   Cuda();
 
+  // This destructor is never actually called on device, but, for the implicitly
+  // defined ~RangePolicy<ExecSpace>(), we need destructor to be __host__
+  // __device__ to avoid nvcc warnings. This destructor will only execute
+  // internals on host.
+  KOKKOS_FUNCTION ~Cuda() {
+    KOKKOS_IF_ON_HOST(
+        (Impl::check_execution_space_destructor_precondition(name());))
+  }
+
   explicit Cuda(cudaStream_t stream) : Cuda(stream, Impl::ManageStream::no) {}
 
   Cuda(cudaStream_t stream, Impl::ManageStream manage_stream);
@@ -190,7 +201,6 @@ struct MemorySpaceAccess<Kokkos::CudaSpace,
                          Kokkos::Cuda::scratch_memory_space> {
   enum : bool { assignable = false };
   enum : bool { accessible = true };
-  enum : bool { deepcopy = false };
 };
 
 }  // namespace Impl
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_CudaSpace.cpp b/lib/kokkos/core/src/Cuda/Kokkos_CudaSpace.cpp
index bd2f104517f..22e76061ec9 100644
--- a/lib/kokkos/core/src/Cuda/Kokkos_CudaSpace.cpp
+++ b/lib/kokkos/core/src/Cuda/Kokkos_CudaSpace.cpp
@@ -9,11 +9,7 @@
 #ifdef KOKKOS_ENABLE_CUDA
 
 #include <Kokkos_Macros.hpp>
-#ifdef KOKKOS_ENABLE_EXPERIMENTAL_CXX20_MODULES
-import kokkos.core;
-#else
 #include <Kokkos_Core.hpp>
-#endif
 #include <Cuda/Kokkos_Cuda.hpp>
 #include <Cuda/Kokkos_CudaSpace.hpp>
 
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_CudaSpace.hpp b/lib/kokkos/core/src/Cuda/Kokkos_CudaSpace.hpp
index 9172644c613..a9562209249 100644
--- a/lib/kokkos/core/src/Cuda/Kokkos_CudaSpace.hpp
+++ b/lib/kokkos/core/src/Cuda/Kokkos_CudaSpace.hpp
@@ -49,8 +49,8 @@ class CudaSpace {
   using memory_space    = CudaSpace;
   using execution_space = Kokkos::Cuda;
   using device_type     = Kokkos::Device<execution_space, memory_space>;
-
-  using size_type = unsigned int;
+  using size_type       = unsigned int;
+  using index_type      = std::make_signed_t<size_type>;
 
   /*--------------------------------*/
 
@@ -139,6 +139,7 @@ class CudaUVMSpace {
   using execution_space = Cuda;
   using device_type     = Kokkos::Device<execution_space, memory_space>;
   using size_type       = unsigned int;
+  using index_type      = std::make_signed_t<size_type>;
 
   /*--------------------------------*/
 
@@ -227,6 +228,7 @@ class CudaHostPinnedSpace {
   using memory_space    = CudaHostPinnedSpace;
   using device_type     = Kokkos::Device<execution_space, memory_space>;
   using size_type       = unsigned int;
+  using index_type      = std::make_signed_t<size_type>;
 
   /*--------------------------------*/
 
@@ -322,7 +324,6 @@ struct MemorySpaceAccess<Kokkos::HostSpace, Kokkos::CudaSpace> {
 #else
   enum : bool { accessible = true };
 #endif
-  enum : bool { deepcopy = true };
 };
 
 template <>
@@ -330,7 +331,6 @@ struct MemorySpaceAccess<Kokkos::HostSpace, Kokkos::CudaUVMSpace> {
   // HostSpace::execution_space != CudaUVMSpace::execution_space
   enum : bool { assignable = false };
   enum : bool { accessible = true };
-  enum : bool { deepcopy = true };
 };
 
 template <>
@@ -338,7 +338,6 @@ struct MemorySpaceAccess<Kokkos::HostSpace, Kokkos::CudaHostPinnedSpace> {
   // HostSpace::execution_space == CudaHostPinnedSpace::execution_space
   enum : bool { assignable = true };
   enum : bool { accessible = true };
-  enum : bool { deepcopy = true };
 };
 
 //----------------------------------------
@@ -347,7 +346,6 @@ template <>
 struct MemorySpaceAccess<Kokkos::CudaSpace, Kokkos::HostSpace> {
   enum : bool { assignable = false };
   enum : bool { accessible = false };
-  enum : bool { deepcopy = true };
 };
 
 template <>
@@ -355,7 +353,6 @@ struct MemorySpaceAccess<Kokkos::CudaSpace, Kokkos::CudaUVMSpace> {
   // CudaSpace::execution_space == CudaUVMSpace::execution_space
   enum : bool { assignable = true };
   enum : bool { accessible = true };
-  enum : bool { deepcopy = true };
 };
 
 template <>
@@ -363,7 +360,6 @@ struct MemorySpaceAccess<Kokkos::CudaSpace, Kokkos::CudaHostPinnedSpace> {
   // CudaSpace::execution_space != CudaHostPinnedSpace::execution_space
   enum : bool { assignable = false };
   enum : bool { accessible = true };  // CudaSpace::execution_space
-  enum : bool { deepcopy = true };
 };
 
 //----------------------------------------
@@ -374,7 +370,6 @@ template <>
 struct MemorySpaceAccess<Kokkos::CudaUVMSpace, Kokkos::HostSpace> {
   enum : bool { assignable = false };
   enum : bool { accessible = false };  // Cuda cannot access HostSpace
-  enum : bool { deepcopy = true };
 };
 
 template <>
@@ -385,7 +380,6 @@ struct MemorySpaceAccess<Kokkos::CudaUVMSpace, Kokkos::CudaSpace> {
 
   // CudaUVMSpace::execution_space can access CudaSpace
   enum : bool { accessible = true };
-  enum : bool { deepcopy = true };
 };
 
 template <>
@@ -393,7 +387,6 @@ struct MemorySpaceAccess<Kokkos::CudaUVMSpace, Kokkos::CudaHostPinnedSpace> {
   // CudaUVMSpace::execution_space != CudaHostPinnedSpace::execution_space
   enum : bool { assignable = false };
   enum : bool { accessible = true };  // CudaUVMSpace::execution_space
-  enum : bool { deepcopy = true };
 };
 
 //----------------------------------------
@@ -404,21 +397,18 @@ template <>
 struct MemorySpaceAccess<Kokkos::CudaHostPinnedSpace, Kokkos::HostSpace> {
   enum : bool { assignable = false };  // Cannot access from Cuda
   enum : bool { accessible = true };   // CudaHostPinnedSpace::execution_space
-  enum : bool { deepcopy = true };
 };
 
 template <>
 struct MemorySpaceAccess<Kokkos::CudaHostPinnedSpace, Kokkos::CudaSpace> {
   enum : bool { assignable = false };  // Cannot access from Host
   enum : bool { accessible = false };
-  enum : bool { deepcopy = true };
 };
 
 template <>
 struct MemorySpaceAccess<Kokkos::CudaHostPinnedSpace, Kokkos::CudaUVMSpace> {
   enum : bool { assignable = false };  // different execution_space
   enum : bool { accessible = true };   // same accessibility
-  enum : bool { deepcopy = true };
 };
 
 //----------------------------------------
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_BlockSize_Deduction.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_BlockSize_Deduction.hpp
index 4ac17b3e824..cd3df139ccd 100644
--- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_BlockSize_Deduction.hpp
+++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_BlockSize_Deduction.hpp
@@ -31,6 +31,14 @@ inline int cuda_warp_per_sm_allocation_granularity(
   }
 }
 
+// sharedMemPerBlockOptin is the maximum available after opting in via
+// cudaFuncAttributeMaxDynamicSharedMemorySize; the driver reserves
+// reservedSharedMemPerBlock bytes, leaving this as the usable ceiling.
+inline size_t get_max_shared_mem_per_block(
+    cudaDeviceProp const& props) noexcept {
+  return props.sharedMemPerBlockOptin - props.reservedSharedMemPerBlock;
+}
+
 inline int cuda_max_warps_per_sm_registers(
     cudaDeviceProp const& properties, cudaFuncAttributes const& attributes) {
   // Maximum number of warps per sm as a function of register counts,
@@ -77,10 +85,10 @@ inline int cuda_max_active_blocks_per_sm(cudaDeviceProp const& properties,
     max_blocks_regs--;
 
   // Limits due to shared memory/SM
-  size_t const shmem_per_sm            = properties.sharedMemPerMultiprocessor;
-  size_t const shmem_per_block         = properties.sharedMemPerBlock;
-  size_t const static_shmem            = attributes.sharedSizeBytes;
-  size_t const dynamic_shmem_per_block = attributes.maxDynamicSharedSizeBytes;
+  size_t const shmem_per_sm    = properties.sharedMemPerMultiprocessor;
+  size_t const shmem_per_block = get_max_shared_mem_per_block(properties);
+  size_t const static_shmem    = attributes.sharedSizeBytes;
+  size_t const dynamic_shmem_per_block = shmem_per_block - static_shmem;
   size_t const total_shmem             = static_shmem + dynamic_shmem;
 
   int const max_blocks_shmem =
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_GraphNodeKernel.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_GraphNodeKernel.hpp
index 5c4884f98dd..02d61e9844e 100644
--- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_GraphNodeKernel.hpp
+++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_GraphNodeKernel.hpp
@@ -14,7 +14,6 @@
 
 #include <Kokkos_Parallel.hpp>
 #include <Kokkos_Parallel_Reduce.hpp>
-#include <Kokkos_PointerOwnership.hpp>
 
 #include <Cuda/Kokkos_Cuda.hpp>
 
@@ -87,9 +86,20 @@ class GraphNodeKernelImpl<Kokkos::Cuda, PolicyType, Functor, PatternTag,
   // covers and we're not modifying it
   cudaGraph_t const* m_graph_ptr    = nullptr;
   cudaGraphNode_t* m_graph_node_ptr = nullptr;
+
+  struct DriverStorageDeleter {
+    std::string label;
+    CudaSpace mem;
+
+    void operator()(base_t* const ptr) const {
+      mem.deallocate(label.c_str(), ptr, sizeof(base_t));
+    }
+  };
+
   // Basically, we have to make this mutable for the same reasons that the
   // global kernel buffers in the Cuda instance are mutable...
-  mutable std::shared_ptr<base_t> m_driver_storage = nullptr;
+  mutable std::unique_ptr<base_t, DriverStorageDeleter> m_driver_storage =
+      nullptr;
   std::string label;
 
  public:
@@ -124,20 +134,23 @@ class GraphNodeKernelImpl<Kokkos::Cuda, PolicyType, Functor, PatternTag,
   cudaGraphNode_t* get_cuda_graph_node_ptr() const { return m_graph_node_ptr; }
   cudaGraph_t const* get_cuda_graph_ptr() const { return m_graph_ptr; }
 
-  base_t* allocate_driver_memory_buffer(const CudaSpace& mem) const {
+  base_t* allocate_driver_memory_buffer() const {
     KOKKOS_EXPECTS(m_driver_storage == nullptr)
+
+    const auto& exec = this->get_policy().space();
+
     std::string alloc_label =
         label + " - GraphNodeKernel global memory functor storage";
-    m_driver_storage = std::shared_ptr<base_t>(
-        static_cast<base_t*>(mem.allocate(alloc_label.c_str(), sizeof(base_t))),
-        [alloc_label, mem](base_t* ptr) {
-          mem.deallocate(alloc_label.c_str(), ptr, sizeof(base_t));
-        });
+    auto mem =
+        Kokkos::CudaSpace::impl_create(exec.cuda_device(), exec.cuda_stream());
+    auto* ptr = static_cast<base_t*>(
+        mem.allocate(exec, alloc_label.c_str(), sizeof(base_t)));
+    m_driver_storage = std::unique_ptr<base_t, DriverStorageDeleter>(
+        ptr, DriverStorageDeleter{.label = std::move(alloc_label),
+                                  .mem   = std::move(mem)});
     KOKKOS_ENSURES(m_driver_storage != nullptr)
     return m_driver_storage.get();
   }
-
-  auto get_driver_storage() const { return m_driver_storage; }
 };
 
 struct CudaGraphNodeAggregate {};
@@ -161,36 +174,24 @@ struct get_graph_node_kernel_type<KernelType, Kokkos::ParallelReduceTag>
 // <editor-fold desc="get_cuda_graph_*() helper functions"> {{{1
 
 template <class KernelType>
-auto* allocate_driver_storage_for_kernel(const CudaSpace& mem,
-                                         KernelType const& kernel) {
+auto const& get_graph_node_kernel(KernelType const& kernel) {
   using graph_node_kernel_t =
       typename get_graph_node_kernel_type<KernelType>::type;
-  auto const& kernel_as_graph_kernel =
-      static_cast<graph_node_kernel_t const&>(kernel);
-  // TODO @graphs we need to somehow indicate the need for a fence in the
-  //              destructor of the GraphImpl object (so that we don't have to
-  //              just always do it)
-  return kernel_as_graph_kernel.allocate_driver_memory_buffer(mem);
+  return static_cast<graph_node_kernel_t const&>(kernel);
 }
 
 template <class KernelType>
 auto const& get_cuda_graph_from_kernel(KernelType const& kernel) {
-  using graph_node_kernel_t =
-      typename get_graph_node_kernel_type<KernelType>::type;
-  auto const& kernel_as_graph_kernel =
-      static_cast<graph_node_kernel_t const&>(kernel);
-  cudaGraph_t const* graph_ptr = kernel_as_graph_kernel.get_cuda_graph_ptr();
+  cudaGraph_t const* graph_ptr =
+      get_graph_node_kernel(kernel).get_cuda_graph_ptr();
   KOKKOS_EXPECTS(graph_ptr != nullptr);
   return *graph_ptr;
 }
 
 template <class KernelType>
 auto& get_cuda_graph_node_from_kernel(KernelType const& kernel) {
-  using graph_node_kernel_t =
-      typename get_graph_node_kernel_type<KernelType>::type;
-  auto const& kernel_as_graph_kernel =
-      static_cast<graph_node_kernel_t const&>(kernel);
-  auto* graph_node_ptr = kernel_as_graph_kernel.get_cuda_graph_node_ptr();
+  auto* graph_node_ptr =
+      get_graph_node_kernel(kernel).get_cuda_graph_node_ptr();
   KOKKOS_EXPECTS(graph_node_ptr != nullptr);
   return *graph_node_ptr;
 }
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Graph_Impl.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Graph_Impl.hpp
index eb03825e176..59de33d6e29 100644
--- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Graph_Impl.hpp
+++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Graph_Impl.hpp
@@ -53,9 +53,6 @@ struct GraphImpl<Kokkos::Cuda> {
     KOKKOS_ENSURES(m_graph_exec);
   }
 
-  using root_node_impl_t =
-      GraphNodeImpl<Kokkos::Cuda, Kokkos::Experimental::TypeErasedTag,
-                    Kokkos::Experimental::TypeErasedTag>;
   using aggregate_impl_t = CudaGraphNodeAggregate;
   using aggregate_node_impl_t =
       GraphNodeImpl<Kokkos::Cuda, aggregate_impl_t,
@@ -203,7 +200,7 @@ struct GraphImpl<Kokkos::Cuda> {
   auto create_root_node_ptr() {
     KOKKOS_EXPECTS(bool(m_graph))
     KOKKOS_EXPECTS(!bool(m_graph_exec))
-    auto rv = std::make_shared<root_node_impl_t>(
+    auto rv = std::make_shared<root_impl_t<Kokkos::Cuda>>(
         m_device_handle, _graph_node_is_root_ctor_tag{});
     KOKKOS_IMPL_CUDA_SAFE_CALL(
         (m_device_handle.m_exec.impl_internal_space_instance()
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Half_Conversion.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Half_Conversion.hpp
index e6adc014e73..e4c34330a34 100644
--- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Half_Conversion.hpp
+++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Half_Conversion.hpp
@@ -4,7 +4,6 @@
 #ifndef KOKKOS_CUDA_HALF_HPP_
 #define KOKKOS_CUDA_HALF_HPP_
 
-#include <Kokkos_Half.hpp>
 #include <impl/Kokkos_NvidiaGpuArchitectures.hpp>
 
 #include <cuda_bf16.h>
@@ -12,6 +11,9 @@
 namespace Kokkos::Experimental {
 
 /************************** half conversions **********************************/
+
+#if !KOKKOS_HALF_T_IS_FLOAT
+
 KOKKOS_INLINE_FUNCTION
 half_t cast_to_half(half_t val) { return val; }
 
@@ -92,9 +94,15 @@ cast_from_half(half_t val) {
   return static_cast<T>(cast_from_half<unsigned long long>(val));
 }
 
+#endif  // !KOKKOS_HALF_T_IS_FLOAT
+
 /************************** bhalf conversions *********************************/
+
+#if !KOKKOS_BHALF_T_IS_FLOAT
+
 // if architecture is older than Ampere
 #if KOKKOS_IMPL_ARCH_NVIDIA_GPU < 80
+
 KOKKOS_INLINE_FUNCTION
 bhalf_t cast_to_bhalf(bhalf_t val) { return val; }
 
@@ -296,7 +304,10 @@ KOKKOS_INLINE_FUNCTION std::enable_if_t<std::is_same_v<T, unsigned long>, T>
 cast_from_bhalf(bhalf_t val) {
   return static_cast<T>(cast_from_bhalf<unsigned long long>(val));
 }
-#endif
+
+#endif  // KOKKOS_IMPL_ARCH_NVIDIA_GPU < 80
+
+#endif  // !KOKKOS_BHALF_T_IS_FLOAT
 
 }  // namespace Kokkos::Experimental
 
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Half_Impl_Type.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Half_Impl_Type.hpp
index 8a4861cd6df..26b2d193239 100644
--- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Half_Impl_Type.hpp
+++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Half_Impl_Type.hpp
@@ -11,23 +11,17 @@
 #include <cuda_fp16.h>
 #include <cuda_bf16.h>
 
-#ifndef KOKKOS_IMPL_HALF_TYPE_DEFINED
-// Make sure no one else tries to define half_t
-#define KOKKOS_IMPL_HALF_TYPE_DEFINED
-
 namespace Kokkos::Impl {
 
 struct half_impl_t {
   using type = __half;
 };
-#define KOKKOS_IMPL_BHALF_TYPE_DEFINED
 struct bhalf_impl_t {
   using type = __nv_bfloat16;
 };
 
 }  // namespace Kokkos::Impl
 
-#endif  // KOKKOS_IMPL_HALF_TYPE_DEFINED
 #endif  // Disables for half_t on cuda: MAXWELL50||MAXWELL52
 
 #endif
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Half_MathematicalFunctions.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Half_MathematicalFunctions.hpp
index 64f7dee1f1a..d9ac2aa6739 100644
--- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Half_MathematicalFunctions.hpp
+++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Half_MathematicalFunctions.hpp
@@ -38,8 +38,7 @@ KOKKOS_INLINE_FUNCTION Kokkos::Experimental::half_t impl_test_fallback_half(
 }
 
 // Function for bhalf are not available prior to Ampere
-#if defined(KOKKOS_IMPL_BHALF_TYPE_DEFINED) && \
-    (KOKKOS_IMPL_ARCH_NVIDIA_GPU >= 80)
+#if !KOKKOS_BHALF_T_IS_FLOAT && (KOKKOS_IMPL_ARCH_NVIDIA_GPU >= 80)
 
 #define KOKKOS_CUDA_BHALF_UNARY_FUNCTION_IMPL(OP, CUDA_NAME) \
   KOKKOS_CUDA_HALF_UNARY_FUNCTION(OP, CUDA_NAME, Kokkos::Experimental::bhalf_t)
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Instance.cpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Instance.cpp
index 3d4c4673efe..c72bc282f1d 100644
--- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Instance.cpp
+++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Instance.cpp
@@ -12,11 +12,7 @@
 #ifdef KOKKOS_ENABLE_CUDA
 
 #include <Kokkos_Macros.hpp>
-#ifdef KOKKOS_ENABLE_EXPERIMENTAL_CXX20_MODULES
-import kokkos.core;
-#else
 #include <Kokkos_Core.hpp>
-#endif
 
 // #include <Cuda/Kokkos_Cuda_Error.hpp>
 // #include <Cuda/Kokkos_Cuda_BlockSize_Deduction.hpp>
@@ -213,6 +209,10 @@ void CudaInternal::print_configuration(std::ostream &s) const {
       << '\n'
       << "  Shared Memory per Block: "
       << human_memory_size(prop.sharedMemPerBlock) << '\n'
+      << "  Shared Memory per Block (Optin): "
+      << human_memory_size(prop.sharedMemPerBlockOptin) << '\n'
+      << "  Reserved Shared Memory per Block: "
+      << human_memory_size(prop.reservedSharedMemPerBlock) << '\n'
       << "  Can access system allocated memory: " << prop.pageableMemoryAccess
       << '\n'
       << "    via Address Translation Service: "
@@ -289,6 +289,11 @@ CudaInternal::CudaInternal(cudaStream_t stream) : m_stream(stream) {
     KOKKOS_IMPL_CUDA_SAFE_CALL(cuda_event_create_with_flags_wrapper(
         &constantMemReusablePerDevice[m_cudaDev], cudaEventDisableTiming));
 
+  // Accessing the mutex (for constant memory launch) through
+  // std::map::operator[] will ensure the mutex is default constructed (and
+  // initialized)
+  constantMemMutexPerDevice[m_cudaDev];
+
   //----------------------------------
   // Multiblock reduction uses scratch flags for counters
   // and scratch space for partial reduction values.
@@ -571,8 +576,6 @@ void Cuda::impl_finalize() {
   Impl::CudaInternal::default_instance = nullptr;
 }
 
-Cuda::~Cuda() { Impl::check_execution_space_destructor_precondition(name()); }
-
 Cuda::Cuda()
     : m_space_instance(
           (Impl::check_execution_space_constructor_precondition(name()),
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Instance.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Instance.hpp
index b55612c4433..ef10a977437 100644
--- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Instance.hpp
+++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Instance.hpp
@@ -102,7 +102,11 @@ class CudaInternal {
   mutable size_type* m_scratchFlags   = nullptr;
   mutable size_type* m_scratchUnified = nullptr;
   mutable size_type* m_scratchFunctor = nullptr;
-  cudaStream_t m_stream               = nullptr;
+
+  // mutex to access shared memory
+  mutable std::mutex m_mutexScratchSpace;
+
+  cudaStream_t m_stream = nullptr;
   uint32_t m_instance_id =
       Kokkos::Tools::Experimental::Impl::idForInstance<Kokkos::Cuda>(
           reinterpret_cast<uintptr_t>(this));
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_KernelLaunch.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_KernelLaunch.hpp
index 77006a24afa..004e198045b 100644
--- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_KernelLaunch.hpp
+++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_KernelLaunch.hpp
@@ -29,7 +29,6 @@
 // strictly better than global launch - which means the light weight/heavy
 // weight property can be ignored - the only thing that matters is the size of
 // the functor.
-#ifndef KOKKOS_IMPL_CUDA_USE_GRID_CONSTANT
 /** \brief  Access to constant memory on the device */
 #ifdef KOKKOS_ENABLE_CUDA_RELOCATABLE_DEVICE_CODE
 
@@ -42,7 +41,6 @@ __device__ __constant__ unsigned long kokkos_impl_cuda_constant_memory_buffer
     [Kokkos::Impl::CudaTraits::ConstantMemoryUsage / sizeof(unsigned long)];
 
 #endif
-#endif  // !KOKKOS_IMPL_CUDA_USE_GRID_CONSTANT
 
 template <typename T>
 inline __device__ T* kokkos_impl_cuda_shared_memory() {
@@ -60,7 +58,6 @@ namespace Impl {
 // function qualifier which could be used to improve performance.
 //----------------------------------------------------------------------------
 
-#ifndef KOKKOS_IMPL_CUDA_USE_GRID_CONSTANT
 template <class DriverType>
 __global__ static void cuda_parallel_launch_constant_memory() {
   const DriverType& driver =
@@ -78,6 +75,7 @@ __global__ __launch_bounds__(
   driver();
 }
 
+#ifndef KOKKOS_IMPL_CUDA_USE_GRID_CONSTANT
 template <class DriverType>
 __global__ static void cuda_parallel_launch_local_memory(
     const DriverType driver) {
@@ -130,7 +128,8 @@ inline bool is_empty_launch(dim3 const& grid, dim3 const& block) {
 }
 
 inline void check_shmem_request(CudaInternal const* cuda_instance, int shmem) {
-  int const maxShmemPerBlock = cuda_instance->m_deviceProp.sharedMemPerBlock;
+  int const maxShmemPerBlock = static_cast<int>(
+      get_max_shared_mem_per_block(cuda_instance->m_deviceProp));
   if (maxShmemPerBlock < shmem) {
     Kokkos::Impl::throw_runtime_exception(
         "CudaParallelLaunch (or graph node creation) FAILED: shared memory "
@@ -244,6 +243,27 @@ inline void configure_shmem_preference(const CudaInternal* cuda_instance,
   }
 }
 
+// Opt in to the maximum dynamic shared memory size when the request
+// exceeds the default limit.
+template <class DriverType, class LaunchBounds, class KernelFuncPtr>
+inline void configure_max_dynamic_shmem(const CudaInternal* cuda_instance,
+                                        const KernelFuncPtr& func, int shmem) {
+  const auto& func_attr =
+      get_cuda_kernel_func_attributes<DriverType, LaunchBounds>(cuda_instance,
+                                                                func);
+  const auto cuda_device = cuda_instance->m_cudaDev;
+  static std::map<int, int> cached_max_per_device;
+  if (cached_max_per_device.find(cuda_device) == cached_max_per_device.end()) {
+    cached_max_per_device.emplace(cuda_device,
+                                  func_attr.maxDynamicSharedSizeBytes);
+  }
+  int& cached_max = cached_max_per_device[cuda_device];
+  if (shmem <= cached_max) return;
+  KOKKOS_IMPL_CUDA_SAFE_CALL((cuda_instance->cuda_func_set_attribute_wrapper(
+      func, cudaFuncAttributeMaxDynamicSharedMemorySize, shmem)));
+  cached_max = shmem;
+}
+
 // </editor-fold> end Some helper functions for launch code readability }}}1
 //==============================================================================
 
@@ -260,28 +280,29 @@ struct DeduceCudaLaunchMechanism {
       Kokkos::Experimental::WorkItemProperty::HintLightWeight;
   constexpr static auto heavy_weight =
       Kokkos::Experimental::WorkItemProperty::HintHeavyWeight;
-  constexpr static typename DriverType::Policy::work_item_property property{};
+  constexpr static typename DriverType::Policy::work_item_property property =
+      typename DriverType::Policy::work_item_property();
 
   static constexpr CudaLaunchMechanism valid_launch_mechanism =
       // BuildValidMask
       (sizeof(DriverType) < CudaTraits::KernelArgumentLimit
            ? CudaLaunchMechanism::LocalMemory
            : CudaLaunchMechanism::Default) |
-#ifndef KOKKOS_IMPL_CUDA_USE_GRID_CONSTANT
       (sizeof(DriverType) < CudaTraits::ConstantMemoryUsage
            ? CudaLaunchMechanism::ConstantMemory
            : CudaLaunchMechanism::Default) |
-#endif
       CudaLaunchMechanism::GlobalMemory;
 
   static constexpr CudaLaunchMechanism requested_launch_mechanism =
 #ifdef KOKKOS_IMPL_CUDA_USE_GRID_CONSTANT
-      CudaLaunchMechanism::LocalMemory |
+      (((property & heavy_weight) == heavy_weight)
+           ? CudaLaunchMechanism::ConstantMemory
+           : CudaLaunchMechanism::LocalMemory) |
 #else
       (((property & light_weight) == light_weight)
            ? CudaLaunchMechanism::LocalMemory
            : CudaLaunchMechanism::ConstantMemory) |
-#endif
+#endif  // KOKKOS_IMPL_CUDA_USE_GRID_CONSTANT
       CudaLaunchMechanism::GlobalMemory;
 
   static constexpr CudaLaunchMechanism default_launch_mechanism =
@@ -296,11 +317,14 @@ struct DeduceCudaLaunchMechanism {
           : ((sizeof(DriverType) < CudaTraits::ConstantMemoryUsage)
                  ? CudaLaunchMechanism::ConstantMemory
                  : CudaLaunchMechanism::GlobalMemory);
-#endif
+#endif  // KOKKOS_IMPL_CUDA_USE_GRID_CONSTANT
 
   static constexpr CudaLaunchMechanism launch_mechanism =
 #ifdef KOKKOS_IMPL_CUDA_USE_GRID_CONSTANT
-      default_launch_mechanism;
+      (((property & heavy_weight) == heavy_weight) and
+       (sizeof(DriverType) < CudaTraits::ConstantMemoryUsage))
+          ? CudaLaunchMechanism::ConstantMemory
+          : default_launch_mechanism;
 #else
       // Logic mask for choosing launch mechanism by functor size (F) and
       // Kernel Property. First column is restriction by size (local L,
@@ -384,6 +408,8 @@ struct CudaParallelLaunchKernelInvoker<DriverType, LaunchBounds,
                             CudaInternal const* cuda_instance) {
     // Set cuda device before launching kernel
     cuda_instance->set_cuda_device();
+    Impl::configure_max_dynamic_shmem<DriverType, LaunchBounds>(
+        cuda_instance, base_t::get_kernel_func(), shmem);
 
     (base_t::
          get_kernel_func())<<<grid, block, shmem, cuda_instance->m_stream>>>(
@@ -401,7 +427,6 @@ struct CudaParallelLaunchKernelInvoker<DriverType, LaunchBounds,
     KOKKOS_EXPECTS(!bool(graph_node));
 
     if (!Impl::is_empty_launch(grid, block)) {
-      Impl::check_shmem_request(cuda_instance, shmem);
       if constexpr (DriverType::Policy::
                         experimental_contains_desired_occupancy) {
         int desired_occupancy =
@@ -411,6 +436,9 @@ struct CudaParallelLaunchKernelInvoker<DriverType, LaunchBounds,
             cuda_instance->m_cudaDev, base_t::get_kernel_func(),
             cuda_instance->m_deviceProp, block_size, shmem, desired_occupancy);
       }
+      Impl::check_shmem_request(cuda_instance, shmem);
+      Impl::configure_max_dynamic_shmem<DriverType, LaunchBounds>(
+          cuda_instance, base_t::get_kernel_func(), shmem);
 
       void const* args[] = {&driver};
 
@@ -451,7 +479,9 @@ template <class DriverType, unsigned int MaxThreadsPerBlock,
 struct CudaParallelLaunchKernelFunc<
     DriverType, Kokkos::LaunchBounds<MaxThreadsPerBlock, MinBlocksPerSM>,
     CudaLaunchMechanism::GlobalMemory> {
-  static void* get_kernel_func() {
+  static std::decay_t<decltype(cuda_parallel_launch_global_memory<
+                               DriverType, MaxThreadsPerBlock, MinBlocksPerSM>)>
+  get_kernel_func() {
     return cuda_parallel_launch_global_memory<DriverType, MaxThreadsPerBlock,
                                               MinBlocksPerSM>;
   }
@@ -488,6 +518,8 @@ struct CudaParallelLaunchKernelInvoker<DriverType, LaunchBounds,
 
     // Set cuda device before launching kernel
     cuda_instance->set_cuda_device();
+    Impl::configure_max_dynamic_shmem<DriverType, LaunchBounds>(
+        cuda_instance, base_t::get_kernel_func(), shmem);
 
     (base_t::
          get_kernel_func())<<<grid, block, shmem, cuda_instance->m_stream>>>(
@@ -505,7 +537,6 @@ struct CudaParallelLaunchKernelInvoker<DriverType, LaunchBounds,
     KOKKOS_EXPECTS(!bool(graph_node));
 
     if (!Impl::is_empty_launch(grid, block)) {
-      Impl::check_shmem_request(cuda_instance, shmem);
       if constexpr (DriverType::Policy::
                         experimental_contains_desired_occupancy) {
         int desired_occupancy =
@@ -515,11 +546,12 @@ struct CudaParallelLaunchKernelInvoker<DriverType, LaunchBounds,
             cuda_instance, base_t::get_kernel_func(), block_size, shmem,
             desired_occupancy);
       }
+      Impl::check_shmem_request(cuda_instance, shmem);
+      Impl::configure_max_dynamic_shmem<DriverType, LaunchBounds>(
+          cuda_instance, base_t::get_kernel_func(), shmem);
 
-      auto* driver_ptr = Impl::allocate_driver_storage_for_kernel(
-          CudaSpace::impl_create(cuda_instance->m_cudaDev,
-                                 cuda_instance->m_stream),
-          driver);
+      auto* driver_ptr =
+          get_graph_node_kernel(driver).allocate_driver_memory_buffer();
 
       // Unlike in the non-graph case, we can get away with doing an async copy
       // here because the `DriverType` instance is held in the GraphNodeImpl
@@ -563,7 +595,6 @@ struct CudaParallelLaunchKernelInvoker<DriverType, LaunchBounds,
 
 //------------------------------------------------------------------------------
 // <editor-fold desc="Constant Memory"> {{{2
-#ifndef KOKKOS_IMPL_CUDA_USE_GRID_CONSTANT
 template <class DriverType, unsigned int MaxThreadsPerBlock,
           unsigned int MinBlocksPerSM>
 struct CudaParallelLaunchKernelFunc<
@@ -625,6 +656,8 @@ struct CudaParallelLaunchKernelInvoker<DriverType, LaunchBounds,
 
     // Set cuda device before launching kernel
     cuda_instance->set_cuda_device();
+    Impl::configure_max_dynamic_shmem<DriverType, LaunchBounds>(
+        cuda_instance, base_t::get_kernel_func(), shmem);
 
     // Invoke the driver function on the device
     (base_t::
@@ -654,7 +687,6 @@ struct CudaParallelLaunchKernelInvoker<DriverType, LaunchBounds,
         driver, grid, block, shmem, cuda_instance);
   }
 };
-#endif  // !KOKKOS_IMPL_CUDA_USE_GRID_CONSTANT
 
 // </editor-fold> end Constant Memory }}}2
 //------------------------------------------------------------------------------
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_MDRangePolicy.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_MDRangePolicy.hpp
index 07b3e9594a9..0a157515799 100644
--- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_MDRangePolicy.hpp
+++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_MDRangePolicy.hpp
@@ -32,7 +32,9 @@ struct TileSizeRecommended<Kokkos::Cuda> {
     using tile_type = typename Policy::tile_type;
 
     if constexpr (InnerDirection == Iterate::Left) {
-      if constexpr (Rank == 2) {
+      if constexpr (Rank == 1) {
+        return tile_type{256};
+      } else if constexpr (Rank == 2) {
         return tile_type{64, 4};
       } else if constexpr (Rank == 3) {
         return tile_type{32, 2, 4};
@@ -50,7 +52,9 @@ struct TileSizeRecommended<Kokkos::Cuda> {
       tile_sizes[0] = 16;
       return tile_sizes;
     } else {
-      if constexpr (Rank == 2) {
+      if constexpr (Rank == 1) {
+        return tile_type{256};
+      } else if constexpr (Rank == 2) {
         return tile_type{4, 64};
       } else if constexpr (Rank == 3) {
         return tile_type{4, 2, 32};
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Parallel_MDRange.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Parallel_MDRange.hpp
index 43e799eff19..66ed15c7fb8 100644
--- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Parallel_MDRange.hpp
+++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Parallel_MDRange.hpp
@@ -18,8 +18,7 @@
 #include <KokkosExp_MDRangePolicy.hpp>
 #include <impl/KokkosExp_IterateTileGPU.hpp>
 
-namespace Kokkos {
-namespace Impl {
+namespace Kokkos::Impl {
 
 template <typename ParallelType, typename Policy, typename LaunchBounds>
 int max_tile_size_product_helper(const Policy& pol, const LaunchBounds&) {
@@ -49,6 +48,53 @@ int max_tile_size_product_helper(const Policy& pol, const LaunchBounds&) {
       static_cast<int>(Kokkos::Impl::CudaTraits::MaxHierarchicalParallelism));
 }
 
+// Device closure for MDRange ParallelFor on CUDA.
+// Selects between stride and no-stride iteration patterns at compile time
+template <typename FunctorType, bool UseStride, typename... Traits>
+class ParallelForMDRange;
+
+template <typename FunctorType, bool UseStride, typename... Traits>
+class ParallelForMDRange<FunctorType, UseStride,
+                         Kokkos::MDRangePolicy<Traits...>> {
+ public:
+  using Policy       = Kokkos::MDRangePolicy<Traits...>;
+  using functor_type = FunctorType;
+
+ private:
+  using index_type       = typename Policy::index_type;
+  using array_index_type = typename Policy::array_index_type;
+  using array_type       = typename Policy::point_type;
+
+  using DeviceIteratePattern =
+      Kokkos::Impl::DeviceIterate<Policy::rank, array_index_type, index_type,
+                                  Policy::inner_direction, UseStride,
+                                  FunctorType, typename Policy::work_tag>;
+
+  const FunctorType m_functor;
+  const Policy m_policy;
+  const array_type m_lower;
+  const array_type m_upper;
+  const array_type m_extent;  // tile_size * num_tiles
+
+ public:
+  ParallelForMDRange() = delete;
+
+  Policy const& get_policy() const { return m_policy; }
+
+  inline __device__ void operator()() const {
+    DeviceIteratePattern(m_lower, m_upper, m_extent, m_functor).exec_range();
+  }
+
+  ParallelForMDRange(FunctorType const& arg_functor, const Policy& arg_policy,
+                     const array_type& lower, const array_type& upper,
+                     const array_type& extent)
+      : m_functor(arg_functor),
+        m_policy(arg_policy),
+        m_lower(lower),
+        m_upper(upper),
+        m_extent(extent) {}
+};
+
 template <class FunctorType, class... Traits>
 class ParallelFor<FunctorType, Kokkos::MDRangePolicy<Traits...>, Kokkos::Cuda> {
  public:
@@ -59,7 +105,7 @@ class ParallelFor<FunctorType, Kokkos::MDRangePolicy<Traits...>, Kokkos::Cuda> {
   using array_index_type = typename Policy::array_index_type;
   using index_type       = typename Policy::index_type;
   using LaunchBounds     = typename Policy::launch_bounds;
-  using MaxGridSize      = Kokkos::Array<index_type, 3>;
+  using MaxGridSize      = Kokkos::Array<array_index_type, 3>;
   using array_type       = typename Policy::point_type;
 
   const FunctorType m_functor;
@@ -80,7 +126,7 @@ class ParallelFor<FunctorType, Kokkos::MDRangePolicy<Traits...>, Kokkos::Cuda> {
 
   inline __device__ void operator()() const {
     Kokkos::Impl::DeviceIterate<Policy::rank, array_index_type, index_type,
-                                FunctorType, Policy::inner_direction,
+                                Policy::inner_direction, true, FunctorType,
                                 typename Policy::work_tag>(m_lower, m_upper,
                                                            m_extent, m_functor)
         .exec_range();
@@ -128,9 +174,31 @@ class ParallelFor<FunctorType, Kokkos::MDRangePolicy<Traits...>, Kokkos::Cuda> {
     // ensure we don't exceed the capability of the device
     check_grid_sizes(grid);
     check_block_sizes(block);
-    // launch the kernel
-    CudaParallelLaunch<ParallelFor, LaunchBounds>(
-        *this, grid, block, 0, m_policy.space().impl_internal_space_instance());
+
+    const bool need_grid_stride =
+        Kokkos::Impl::need_grid_stride_loop(m_max_grid_size, block, m_extent);
+
+    // Use this kernel for graph capture if the policy is a graph kernel
+    if constexpr (Policy::is_graph_kernel::value) {
+      CudaParallelLaunch<ParallelFor, LaunchBounds>(
+          *this, grid, block, 0,
+          m_policy.space().impl_internal_space_instance());
+    } else {
+      // launch the kernel with or without grid stride
+      if (need_grid_stride) {
+        using ClosureType = ParallelForMDRange<FunctorType, true, Policy>;
+        ClosureType closure(m_functor, m_policy, m_lower, m_upper, m_extent);
+        CudaParallelLaunch<ClosureType, LaunchBounds>(
+            closure, grid, block, 0,
+            m_policy.space().impl_internal_space_instance());
+      } else {
+        using ClosureType = ParallelForMDRange<FunctorType, false, Policy>;
+        ClosureType closure(m_functor, m_policy, m_lower, m_upper, m_extent);
+        CudaParallelLaunch<ClosureType, LaunchBounds>(
+            closure, grid, block, 0,
+            m_policy.space().impl_internal_space_instance());
+      }
+    }
   }  // end execute
 
   //  inline
@@ -138,12 +206,9 @@ class ParallelFor<FunctorType, Kokkos::MDRangePolicy<Traits...>, Kokkos::Cuda> {
       : m_functor(arg_functor),
         m_policy(arg_policy),
         m_max_grid_size({
-            static_cast<index_type>(
-                m_policy.space().cuda_device_prop().maxGridSize[0]),
-            static_cast<index_type>(
-                m_policy.space().cuda_device_prop().maxGridSize[1]),
-            static_cast<index_type>(
-                m_policy.space().cuda_device_prop().maxGridSize[2]),
+            m_policy.space().cuda_device_prop().maxGridSize[0],
+            m_policy.space().cuda_device_prop().maxGridSize[1],
+            m_policy.space().cuda_device_prop().maxGridSize[2],
         }) {
     // Initialize begins and ends based on layout
     // Swap the fastest indexes to x dimension
@@ -229,6 +294,7 @@ class ParallelReduce<CombinedFunctorReducerType,
   static int max_tile_size_product(const Policy& pol, const Functor&) {
     return max_tile_size_product_helper<ParallelReduce>(pol, LaunchBounds{});
   }
+
   Policy const& get_policy() const { return m_policy; }
   inline __device__ void exec_range(reference_type update) const {
     Kokkos::Impl::Reduce::DeviceIterateTile<Policy::rank, Policy, FunctorType,
@@ -341,6 +407,11 @@ class ParallelReduce<CombinedFunctorReducerType,
                        : suggested_blocksize;  // Note: block_size must be less
                                                // than or equal to 512
 
+      // Only let one instance at a time resize the instance's scratch memory
+      // allocations.
+      std::scoped_lock<std::mutex> scratch_buffers_lock(
+          m_policy.space().impl_internal_space_instance()->m_mutexScratchSpace);
+
       m_scratch_space =
           reinterpret_cast<word_size_type*>(cuda_internal_scratch_space(
               m_policy.space(),
@@ -412,8 +483,8 @@ class ParallelReduce<CombinedFunctorReducerType,
         m_policy, m_functor_reducer.get_functor());
   }
 };
-}  // namespace Impl
-}  // namespace Kokkos
-#endif
 
+}  // namespace Kokkos::Impl
 #endif
+
+#endif  // KOKKOS_CUDA_PARALLEL_MD_RANGE_HPP
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Parallel_Range.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Parallel_Range.hpp
index 8c18284c667..327b7fba43f 100644
--- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Parallel_Range.hpp
+++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Parallel_Range.hpp
@@ -67,6 +67,8 @@ class ParallelFor<FunctorType, Kokkos::RangePolicy<Traits...>, Kokkos::Cuda> {
              iwork < static_cast<Member>(work_end - work_stride * batch_size)
                  ? iwork + work_stride * batch_size
                  : work_end) {
+// FIXME: batch_size == 1 can be treated without nested loops but faced issue
+// with cuda-12.6.2 on Hopper90 GPU (compiler hangs) when implementing that
 #if defined(KOKKOS_COMPILER_NVCC)
 #pragma unroll
 #endif
@@ -86,6 +88,7 @@ class ParallelFor<FunctorType, Kokkos::RangePolicy<Traits...>, Kokkos::Cuda> {
     const typename Policy::index_type nwork =
         (m_policy.end() - m_policy.begin()) / batch_size +
         ((m_policy.end() - m_policy.begin()) % batch_size == 0 ? 0 : 1);
+
     cudaFuncAttributes attr =
         CudaParallelLaunch<ParallelFor, LaunchBounds>::get_cuda_func_attributes(
             m_policy.space().impl_internal_space_instance());
@@ -299,6 +302,11 @@ class ParallelReduce<CombinedFunctorReducerType, Kokkos::RangePolicy<Traits...>,
 
       KOKKOS_ASSERT(block_size > 0);
 
+      // Only let one instance at a time resize the instance's scratch memory
+      // allocations.
+      std::scoped_lock<std::mutex> scratch_buffers_lock(
+          m_policy.space().impl_internal_space_instance()->m_mutexScratchSpace);
+
       // Intentionally do not downcast to word_size_type since we use Cuda
       // atomics in Kokkos_Cuda_ReduceScan.hpp
       m_scratch_flags = cuda_internal_scratch_flags(m_policy.space(),
@@ -652,6 +660,11 @@ class ParallelScan<FunctorType, Kokkos::RangePolicy<Traits...>, Kokkos::Cuda> {
       // How many block are really needed for this much work:
       const int grid_x = (nwork + work_per_block - 1) / work_per_block;
 
+      // Only let one instance at a time resize the instance's scratch memory
+      // allocations.
+      std::scoped_lock<std::mutex> scratch_buffers_lock(
+          m_policy.space().impl_internal_space_instance()->m_mutexScratchSpace);
+
       m_scratch_space =
           reinterpret_cast<word_size_type*>(cuda_internal_scratch_space(
               m_policy.space(),
@@ -978,6 +991,12 @@ class ParallelScanWithTotal<FunctorType, Kokkos::RangePolicy<Traits...>,
 
       const typename Analysis::Reducer& final_reducer =
           m_functor_reducer.get_reducer();
+
+      // Only let one instance at a time resize the instance's scratch memory
+      // allocations.
+      std::scoped_lock<std::mutex> scratch_buffers_lock(
+          m_policy.space().impl_internal_space_instance()->m_mutexScratchSpace);
+
       m_scratch_space =
           reinterpret_cast<word_size_type*>(cuda_internal_scratch_space(
               m_policy.space(), final_reducer.value_size() * grid_x));
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Parallel_Team.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Parallel_Team.hpp
index 44bcd5c0b73..465f08dc882 100644
--- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Parallel_Team.hpp
+++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Parallel_Team.hpp
@@ -190,16 +190,27 @@ class TeamPolicyInternal<Kokkos::Cuda, Properties...>
     // reductions. They also use one int64_t in static shared memory for a
     // shared ID. Furthermore, they use additional scratch memory in some
     // reduction scenarios, which depend on the size of the value_type and is
-    // NOT captured here.
+    // NOT captured here. There is also the chance that RDC or the potential
+    // inclusion of CCCL/other libraries in the future could add extra static
+    // shared memory requirements that can't be captured without knowing
+    // details of the function itself.
+    //
+    // These potential scenarios are addressed in an ad-hoc fashion by the
+    // 16KiB "shared memory fudge factor"; more robust solutions to this
+    // are being considered in #9089.
     constexpr size_t max_possible_team_size = 1024;
+    constexpr size_t ad_hoc_shared_memory_overallocation =
+        static_cast<size_t>(16) * 1024;
     constexpr size_t max_reserved_shared_mem_per_team =
-        (max_possible_team_size + 2) * sizeof(double) + sizeof(int64_t);
+        (max_possible_team_size + 2) * sizeof(double) + sizeof(int64_t) +
+        ad_hoc_shared_memory_overallocation;
     // arbitrarily setting level 1 scratch limit to 20MB, for a
     // Volta V100 that would give us about 3.2GB for 2 teams per SM
     constexpr size_t max_l1_scratch_size =
-        static_cast<size_t>(20) * 1024 * 1024;
+        static_cast<size_t>(80) * 1024 * 1024;
 
-    size_t max_shmem = Cuda().cuda_device_prop().sharedMemPerBlock;
+    auto const& props = Impl::CudaInternal::m_deviceProp;
+    size_t max_shmem  = get_max_shared_mem_per_block(props);
     return (level == 0 ? max_shmem - max_reserved_shared_mem_per_team
                        : max_l1_scratch_size);
   }
@@ -582,8 +593,9 @@ class ParallelFor<FunctorType, Kokkos::TeamPolicy<Properties...>,
                   static_cast<std::int64_t>(m_league_size))));
     }
 
+    auto const& dev_props = m_policy.space().cuda_device_prop();
     const int maxShmemPerBlock =
-        m_policy.space().cuda_device_prop().sharedMemPerBlock;
+        static_cast<int>(get_max_shared_mem_per_block(dev_props));
     const int shmem_size_total = m_shmem_begin + m_shmem_size;
     if (maxShmemPerBlock < shmem_size_total) {
       std::stringstream error;
@@ -840,6 +852,11 @@ class ParallelReduce<CombinedFunctorReducerType,
           1u, UseShflReduction ? std::min(m_league_size, size_type(1024 * 32))
                                : std::min(int(m_league_size), m_team_size));
 
+      // Only let one instance at a time resize the instance's scratch memory
+      // allocations.
+      std::scoped_lock<std::mutex> scratch_buffers_lock(
+          m_policy.space().impl_internal_space_instance()->m_mutexScratchSpace);
+
       m_scratch_space =
           reinterpret_cast<word_size_type*>(cuda_internal_scratch_space(
               m_policy.space(),
@@ -979,8 +996,9 @@ class ParallelReduce<CombinedFunctorReducerType,
     // Functor's reduce memory, team scan memory, and team shared memory depend
     // upon team size.
 
+    auto const& dev_props = m_policy.space().cuda_device_prop();
     const int maxShmemPerBlock =
-        m_policy.space().cuda_device_prop().sharedMemPerBlock;
+        static_cast<int>(get_max_shared_mem_per_block(dev_props));
     const int shmem_size_total = m_team_begin + m_shmem_begin + m_shmem_size;
 
     if (!Kokkos::has_single_bit<unsigned>(m_team_size) && !UseShflReduction) {
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Team.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Team.hpp
index 217a013d453..7971cda5242 100644
--- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Team.hpp
+++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Team.hpp
@@ -818,7 +818,7 @@ KOKKOS_INLINE_FUNCTION void parallel_scan(
     // perform team scan
     local_accum = member.team_scan(local_accum);
     // add this blocks accum to total accumulation
-    auto val = accum + local_accum;
+    ValueType val = accum + local_accum;
     // user updates their data with total accumulation
     if (ii < loop_bounds.end) lambda(ii, val, true);
     // the last value needs to be propogated to next chunk
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Vectorization.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Vectorization.hpp
index 49a8fbf9539..219afa15c04 100644
--- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Vectorization.hpp
+++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Vectorization.hpp
@@ -31,7 +31,7 @@ constexpr unsigned shfl_all_mask = 0xffffffffu;
 template <class Derived>
 struct in_place_shfl_op {
   // CRTP boilerplate
-  __device__ KOKKOS_IMPL_FORCEINLINE const Derived& self() const noexcept {
+  __device__ __forceinline__ const Derived& self() const noexcept {
     return *static_cast<Derived const*>(this);
   }
 
@@ -111,9 +111,8 @@ struct in_place_shfl_op {
 
 struct in_place_shfl_fn : in_place_shfl_op<in_place_shfl_fn> {
   template <class T>
-  __device__ KOKKOS_IMPL_FORCEINLINE T do_shfl_op(unsigned mask, T& val,
-                                                  int lane,
-                                                  int width) const noexcept {
+  __device__ __forceinline__ T do_shfl_op(unsigned mask, T& val, int lane,
+                                          int width) const noexcept {
     (void)mask;
     (void)val;
     (void)lane;
@@ -122,29 +121,26 @@ struct in_place_shfl_fn : in_place_shfl_op<in_place_shfl_fn> {
   }
 };
 template <class... Args>
-__device__ KOKKOS_IMPL_FORCEINLINE void in_place_shfl(Args&&... args) noexcept {
+__device__ __forceinline__ void in_place_shfl(Args&&... args) noexcept {
   in_place_shfl_fn{}((Args&&)args...);
 }
 
 struct in_place_shfl_up_fn : in_place_shfl_op<in_place_shfl_up_fn> {
   template <class T>
-  __device__ KOKKOS_IMPL_FORCEINLINE T do_shfl_op(unsigned mask, T& val,
-                                                  int lane,
-                                                  int width) const noexcept {
+  __device__ __forceinline__ T do_shfl_op(unsigned mask, T& val, int lane,
+                                          int width) const noexcept {
     return __shfl_up_sync(mask, val, lane, width);
   }
 };
 template <class... Args>
-__device__ KOKKOS_IMPL_FORCEINLINE void in_place_shfl_up(
-    Args&&... args) noexcept {
+__device__ __forceinline__ void in_place_shfl_up(Args&&... args) noexcept {
   in_place_shfl_up_fn{}((Args&&)args...);
 }
 
 struct in_place_shfl_down_fn : in_place_shfl_op<in_place_shfl_down_fn> {
   template <class T>
-  __device__ KOKKOS_IMPL_FORCEINLINE T do_shfl_op(unsigned mask, T& val,
-                                                  int lane,
-                                                  int width) const noexcept {
+  __device__ __forceinline__ T do_shfl_op(unsigned mask, T& val, int lane,
+                                          int width) const noexcept {
     (void)mask;
     (void)val;
     (void)lane;
@@ -153,8 +149,7 @@ struct in_place_shfl_down_fn : in_place_shfl_op<in_place_shfl_down_fn> {
   }
 };
 template <class... Args>
-__device__ KOKKOS_IMPL_FORCEINLINE void in_place_shfl_down(
-    Args&&... args) noexcept {
+__device__ __forceinline__ void in_place_shfl_down(Args&&... args) noexcept {
   in_place_shfl_down_fn{}((Args&&)args...);
 }
 
diff --git a/lib/kokkos/core/src/HIP/Kokkos_HIP.cpp b/lib/kokkos/core/src/HIP/Kokkos_HIP.cpp
index 4aa143fc5e3..3df1f47a82c 100644
--- a/lib/kokkos/core/src/HIP/Kokkos_HIP.cpp
+++ b/lib/kokkos/core/src/HIP/Kokkos_HIP.cpp
@@ -6,11 +6,7 @@
 #endif
 
 #include <Kokkos_Macros.hpp>
-#ifdef KOKKOS_ENABLE_EXPERIMENTAL_CXX20_MODULES
-import kokkos.core;
-#else
 #include <Kokkos_Core.hpp>
-#endif
 #include <HIP/Kokkos_HIP.hpp>
 #include <HIP/Kokkos_HIP_Instance.hpp>
 #include <HIP/Kokkos_HIP_IsXnack.hpp>
diff --git a/lib/kokkos/core/src/HIP/Kokkos_HIP.hpp b/lib/kokkos/core/src/HIP/Kokkos_HIP.hpp
index 7d1a8eb99e8..0e2e557efdc 100644
--- a/lib/kokkos/core/src/HIP/Kokkos_HIP.hpp
+++ b/lib/kokkos/core/src/HIP/Kokkos_HIP.hpp
@@ -30,6 +30,7 @@ class HIP {
   using device_type     = Kokkos::Device<execution_space, memory_space>;
 
   using array_layout = LayoutLeft;
+  using index_type   = HIPSpace::index_type;
   using size_type    = HIPSpace::size_type;
 
   using scratch_memory_space = ScratchMemorySpace<HIP>;
@@ -106,7 +107,6 @@ template <>
 struct MemorySpaceAccess<HIPSpace, HIP::scratch_memory_space> {
   enum : bool { assignable = false };
   enum : bool { accessible = true };
-  enum : bool { deepcopy = false };
 };
 }  // namespace Impl
 
diff --git a/lib/kokkos/core/src/HIP/Kokkos_HIP_GraphNodeKernel.hpp b/lib/kokkos/core/src/HIP/Kokkos_HIP_GraphNodeKernel.hpp
index b8b22651d0c..33c4c107fba 100644
--- a/lib/kokkos/core/src/HIP/Kokkos_HIP_GraphNodeKernel.hpp
+++ b/lib/kokkos/core/src/HIP/Kokkos_HIP_GraphNodeKernel.hpp
@@ -10,7 +10,6 @@
 
 #include <Kokkos_Parallel.hpp>
 #include <Kokkos_Parallel_Reduce.hpp>
-#include <Kokkos_PointerOwnership.hpp>
 
 #include <HIP/Kokkos_HIP_GraphNode_Impl.hpp>
 
@@ -72,7 +71,17 @@ class GraphNodeKernelImpl<Kokkos::HIP, PolicyType, Functor, PatternTag, Args...>
       typename PatternImplSpecializationFromTag<PatternTag, Functor, Policy,
                                                 Args..., Kokkos::HIP>::type;
 
-  // TODO use the name and executionspace
+ private:
+  struct DriverStorageDeleter {
+    std::string label;
+    HIPSpace mem;
+
+    void operator()(base_t* const ptr) const {
+      mem.deallocate(label.c_str(), ptr, sizeof(base_t));
+    }
+  };
+
+ public:
   template <typename PolicyDeduced, typename... ArgsDeduced>
   GraphNodeKernelImpl(std::string label_, HIP const&, Functor arg_functor,
                       PolicyDeduced&& arg_policy, ArgsDeduced&&... args)
@@ -98,27 +107,29 @@ class GraphNodeKernelImpl<Kokkos::HIP, PolicyType, Functor, PatternTag, Args...>
 
   hipGraph_t const* get_hip_graph_ptr() const { return m_graph_ptr; }
 
-  base_t* allocate_driver_memory_buffer(const HIP& exec) const {
+  base_t* allocate_driver_memory_buffer() const {
     KOKKOS_EXPECTS(m_driver_storage == nullptr);
+
+    const auto& exec = this->get_policy().space();
+
     std::string alloc_label =
         label + " - GraphNodeKernel global memory functor storage";
-    m_driver_storage = std::shared_ptr<base_t>(
-        static_cast<base_t*>(
-            HIPSpace().allocate(exec, alloc_label.c_str(), sizeof(base_t))),
-        // FIXME_HIP Custom deletor should use same 'exec' as for allocation.
-        [alloc_label](base_t* ptr) {
-          HIPSpace().deallocate(alloc_label.c_str(), ptr, sizeof(base_t));
-        });
+    auto mem =
+        Kokkos::HIPSpace::impl_create(exec.hip_device(), exec.hip_stream());
+    auto* ptr = static_cast<base_t*>(
+        mem.allocate(exec, alloc_label.c_str(), sizeof(base_t)));
+    m_driver_storage = std::unique_ptr<base_t, DriverStorageDeleter>(
+        ptr, DriverStorageDeleter{.label = std::move(alloc_label),
+                                  .mem   = std::move(mem)});
     KOKKOS_ENSURES(m_driver_storage != nullptr);
     return m_driver_storage.get();
   }
 
-  auto get_driver_storage() const { return m_driver_storage; }
-
  private:
-  hipGraph_t const* m_graph_ptr                    = nullptr;
-  hipGraphNode_t* m_graph_node_ptr                 = nullptr;
-  mutable std::shared_ptr<base_t> m_driver_storage = nullptr;
+  hipGraph_t const* m_graph_ptr    = nullptr;
+  hipGraphNode_t* m_graph_node_ptr = nullptr;
+  mutable std::unique_ptr<base_t, DriverStorageDeleter> m_driver_storage =
+      nullptr;
   std::string label;
 };
 
@@ -141,23 +152,16 @@ struct get_graph_node_kernel_type<KernelType, Kokkos::ParallelReduceTag>
           Kokkos::ParallelReduceTag>> {};
 
 template <typename KernelType>
-auto* allocate_driver_storage_for_kernel(const HIP& exec,
-                                         KernelType const& kernel) {
+auto const& get_graph_node_kernel(KernelType const& kernel) {
   using graph_node_kernel_t =
       typename get_graph_node_kernel_type<KernelType>::type;
-  auto const& kernel_as_graph_kernel =
-      static_cast<graph_node_kernel_t const&>(kernel);
-
-  return kernel_as_graph_kernel.allocate_driver_memory_buffer(exec);
+  return static_cast<graph_node_kernel_t const&>(kernel);
 }
 
 template <typename KernelType>
 auto const& get_hip_graph_from_kernel(KernelType const& kernel) {
-  using graph_node_kernel_t =
-      typename get_graph_node_kernel_type<KernelType>::type;
-  auto const& kernel_as_graph_kernel =
-      static_cast<graph_node_kernel_t const&>(kernel);
-  hipGraph_t const* graph_ptr = kernel_as_graph_kernel.get_hip_graph_ptr();
+  hipGraph_t const* graph_ptr =
+      get_graph_node_kernel(kernel).get_hip_graph_ptr();
   KOKKOS_EXPECTS(graph_ptr != nullptr);
 
   return *graph_ptr;
@@ -165,11 +169,7 @@ auto const& get_hip_graph_from_kernel(KernelType const& kernel) {
 
 template <typename KernelType>
 auto& get_hip_graph_node_from_kernel(KernelType const& kernel) {
-  using graph_node_kernel_t =
-      typename get_graph_node_kernel_type<KernelType>::type;
-  auto const& kernel_as_graph_kernel =
-      static_cast<graph_node_kernel_t const&>(kernel);
-  auto* graph_node_ptr = kernel_as_graph_kernel.get_hip_graph_node_ptr();
+  auto* graph_node_ptr = get_graph_node_kernel(kernel).get_hip_graph_node_ptr();
   KOKKOS_EXPECTS(graph_node_ptr != nullptr);
 
   return *graph_node_ptr;
diff --git a/lib/kokkos/core/src/HIP/Kokkos_HIP_Graph_Impl.hpp b/lib/kokkos/core/src/HIP/Kokkos_HIP_Graph_Impl.hpp
index 5eab26595bb..be9bef97458 100644
--- a/lib/kokkos/core/src/HIP/Kokkos_HIP_Graph_Impl.hpp
+++ b/lib/kokkos/core/src/HIP/Kokkos_HIP_Graph_Impl.hpp
@@ -19,10 +19,7 @@ namespace Impl {
 template <>
 class GraphImpl<Kokkos::HIP> {
  public:
-  using node_details_t = GraphNodeBackendSpecificDetails<Kokkos::HIP>;
-  using root_node_impl_t =
-      GraphNodeImpl<Kokkos::HIP, Kokkos::Experimental::TypeErasedTag,
-                    Kokkos::Experimental::TypeErasedTag>;
+  using node_details_t   = GraphNodeBackendSpecificDetails<Kokkos::HIP>;
   using aggregate_impl_t = HIPGraphNodeAggregate;
   using aggregate_node_impl_t =
       GraphNodeImpl<Kokkos::HIP, aggregate_impl_t,
@@ -221,8 +218,8 @@ inline auto GraphImpl<Kokkos::HIP>::get_device_handle() const noexcept
 inline auto GraphImpl<Kokkos::HIP>::create_root_node_ptr() {
   KOKKOS_EXPECTS(m_graph);
   KOKKOS_EXPECTS(!m_graph_exec);
-  auto rv = std::make_shared<root_node_impl_t>(m_device_handle,
-                                               _graph_node_is_root_ctor_tag{});
+  auto rv = std::make_shared<root_impl_t<Kokkos::HIP>>(
+      m_device_handle, _graph_node_is_root_ctor_tag{});
   KOKKOS_IMPL_HIP_SAFE_CALL(
       m_device_handle.m_exec.impl_internal_space_instance()
           ->hip_graph_add_empty_node_wrapper(&(rv->node_details_t::node),
diff --git a/lib/kokkos/core/src/HIP/Kokkos_HIP_Half_Conversion.hpp b/lib/kokkos/core/src/HIP/Kokkos_HIP_Half_Conversion.hpp
index 7a578f35eec..2b84cb1605a 100644
--- a/lib/kokkos/core/src/HIP/Kokkos_HIP_Half_Conversion.hpp
+++ b/lib/kokkos/core/src/HIP/Kokkos_HIP_Half_Conversion.hpp
@@ -4,9 +4,7 @@
 #ifndef KOKKOS_HIP_HALF_HPP_
 #define KOKKOS_HIP_HALF_HPP_
 
-#ifdef KOKKOS_IMPL_HALF_TYPE_DEFINED
-
-#include <Kokkos_Half.hpp>
+#if !KOKKOS_HALF_T_IS_FLOAT
 
 namespace Kokkos::Experimental {
 
diff --git a/lib/kokkos/core/src/HIP/Kokkos_HIP_Half_Impl_Type.hpp b/lib/kokkos/core/src/HIP/Kokkos_HIP_Half_Impl_Type.hpp
index a447efaf645..6b5c7bf0c74 100644
--- a/lib/kokkos/core/src/HIP/Kokkos_HIP_Half_Impl_Type.hpp
+++ b/lib/kokkos/core/src/HIP/Kokkos_HIP_Half_Impl_Type.hpp
@@ -7,10 +7,6 @@
 #include <hip/hip_fp16.h>
 #include <hip/hip_bf16.h>
 
-#ifndef KOKKOS_IMPL_HALF_TYPE_DEFINED
-// Make sure no one else tries to define half_t
-#define KOKKOS_IMPL_HALF_TYPE_DEFINED
-
 namespace Kokkos {
 namespace Impl {
 struct half_impl_t {
@@ -18,11 +14,7 @@ struct half_impl_t {
 };
 }  // namespace Impl
 }  // namespace Kokkos
-#endif  // KOKKOS_IMPL_HALF_TYPE_DEFINED
 
-#ifndef KOKKOS_IMPL_BHALF_TYPE_DEFINED
-// Make sure no one else tries to define bhalf_t
-#define KOKKOS_IMPL_BHALF_TYPE_DEFINED
 namespace Kokkos::Impl {
 struct bhalf_impl_t {
   using type = __hip_bfloat16;
@@ -30,6 +22,4 @@ struct bhalf_impl_t {
 
 }  // namespace Kokkos::Impl
 
-#endif  // KOKKOS_IMPL_BHALF_TYPE_DEFINED
-
 #endif  // KOKKOS_ENABLE_HIP
diff --git a/lib/kokkos/core/src/HIP/Kokkos_HIP_Instance.cpp b/lib/kokkos/core/src/HIP/Kokkos_HIP_Instance.cpp
index aefd9a0362f..97442ff1e70 100644
--- a/lib/kokkos/core/src/HIP/Kokkos_HIP_Instance.cpp
+++ b/lib/kokkos/core/src/HIP/Kokkos_HIP_Instance.cpp
@@ -9,11 +9,7 @@
 #endif
 
 #include <Kokkos_Macros.hpp>
-#ifdef KOKKOS_ENABLE_EXPERIMENTAL_CXX20_MODULES
-import kokkos.core;
-#else
 #include <Kokkos_Core.hpp>
-#endif
 
 #include <HIP/Kokkos_HIP_Instance.hpp>
 #include <HIP/Kokkos_HIP.hpp>
diff --git a/lib/kokkos/core/src/HIP/Kokkos_HIP_Instance.hpp b/lib/kokkos/core/src/HIP/Kokkos_HIP_Instance.hpp
index bcbfd36a775..083610d1a17 100644
--- a/lib/kokkos/core/src/HIP/Kokkos_HIP_Instance.hpp
+++ b/lib/kokkos/core/src/HIP/Kokkos_HIP_Instance.hpp
@@ -29,7 +29,9 @@ struct HIPTraits {
   static constexpr int WarpIndexMask  = 0x003f; /* hexadecimal for 63 */
   static constexpr int WarpIndexShift = 6;      /* WarpSize == 1 << WarpShift*/
 #elif defined(KOKKOS_ARCH_AMD_GFX1030) || defined(KOKKOS_ARCH_AMD_GFX1100) || \
-    defined(KOKKOS_ARCH_AMD_GFX1103) || defined(KOKKOS_ARCH_AMD_GFX1201)
+    defined(KOKKOS_ARCH_AMD_GFX1101) || defined(KOKKOS_ARCH_AMD_GFX1103) ||   \
+    defined(KOKKOS_ARCH_AMD_GFX1151) || defined(KOKKOS_ARCH_AMD_GFX1152) ||   \
+    defined(KOKKOS_ARCH_AMD_GFX1201)
   static constexpr int WarpSize       = 32;
   static constexpr int WarpIndexMask  = 0x001f; /* hexadecimal for 31 */
   static constexpr int WarpIndexShift = 5;      /* WarpSize == 1 << WarpShift*/
@@ -169,6 +171,9 @@ class HIPInternal {
   mutable size_type *m_scratchFunctorHost = nullptr;
   static std::mutex scratchFunctorMutex;
 
+  // mutex to access shared memory
+  mutable std::mutex m_mutexScratchSpace;
+
   hipStream_t m_stream = nullptr;
   uint32_t m_instance_id =
       Kokkos::Tools::Experimental::Impl::idForInstance<HIP>(
diff --git a/lib/kokkos/core/src/HIP/Kokkos_HIP_IsXnack.hpp b/lib/kokkos/core/src/HIP/Kokkos_HIP_IsXnack.hpp
index c9836d2c1a8..b9a9df84173 100644
--- a/lib/kokkos/core/src/HIP/Kokkos_HIP_IsXnack.hpp
+++ b/lib/kokkos/core/src/HIP/Kokkos_HIP_IsXnack.hpp
@@ -42,8 +42,9 @@ constexpr bool gpu_arch_can_access_system_allocations() {
     defined(KOKKOS_ARCH_AMD_GFX950)
   return true;
 #elif defined(KOKKOS_ARCH_AMD_GFX906) || defined(KOKKOS_ARCH_AMD_GFX1103) || \
-    defined(KOKKOS_ARCH_AMD_GFX1100) || defined(KOKKOS_ARCH_AMD_GFX1030) ||  \
-    defined(KOKKOS_ARCH_AMD_GFX1201)
+    defined(KOKKOS_ARCH_AMD_GFX1101) || defined(KOKKOS_ARCH_AMD_GFX1100) ||  \
+    defined(KOKKOS_ARCH_AMD_GFX1030) || defined(KOKKOS_ARCH_AMD_GFX1151) ||  \
+    defined(KOKKOS_ARCH_AMD_GFX1152) || defined(KOKKOS_ARCH_AMD_GFX1201)
   return false;
 #endif
 }
diff --git a/lib/kokkos/core/src/HIP/Kokkos_HIP_KernelLaunch.hpp b/lib/kokkos/core/src/HIP/Kokkos_HIP_KernelLaunch.hpp
index d7fe82336ec..13099b5e428 100644
--- a/lib/kokkos/core/src/HIP/Kokkos_HIP_KernelLaunch.hpp
+++ b/lib/kokkos/core/src/HIP/Kokkos_HIP_KernelLaunch.hpp
@@ -437,8 +437,8 @@ struct HIPParallelLaunchKernelInvoker<DriverType, LaunchBounds,
     KOKKOS_EXPECTS(!graph_node);
 
     if (!Impl::is_empty_launch(grid, block)) {
-      auto *driver_ptr = Impl::allocate_driver_storage_for_kernel(
-          HIP(hip_instance->m_stream, ManageStream::no), driver);
+      auto *driver_ptr =
+          get_graph_node_kernel(driver).allocate_driver_memory_buffer();
 
       // Unlike in the non-graph case, we can get away with doing an async copy
       // here because the `DriverType` instance is held in the GraphNodeImpl
diff --git a/lib/kokkos/core/src/HIP/Kokkos_HIP_MDRangePolicy.hpp b/lib/kokkos/core/src/HIP/Kokkos_HIP_MDRangePolicy.hpp
index f7a2b832a7f..542c77e1949 100644
--- a/lib/kokkos/core/src/HIP/Kokkos_HIP_MDRangePolicy.hpp
+++ b/lib/kokkos/core/src/HIP/Kokkos_HIP_MDRangePolicy.hpp
@@ -32,7 +32,9 @@ struct TileSizeRecommended<Kokkos::HIP> {
     using tile_type = typename Policy::tile_type;
 
     if constexpr (InnerDirection == Iterate::Left) {
-      if constexpr (Rank == 2) {
+      if constexpr (Rank == 1) {
+        return tile_type{256};
+      } else if constexpr (Rank == 2) {
         return tile_type{64, 4};
       } else if constexpr (Rank == 3) {
         return tile_type{32, 2, 4};
@@ -50,7 +52,9 @@ struct TileSizeRecommended<Kokkos::HIP> {
       tile_sizes[0] = 16;
       return tile_sizes;
     } else {
-      if constexpr (Rank == 2) {
+      if constexpr (Rank == 1) {
+        return tile_type{256};
+      } else if constexpr (Rank == 2) {
         return tile_type{4, 64};
       } else if constexpr (Rank == 3) {
         return tile_type{4, 2, 32};
diff --git a/lib/kokkos/core/src/HIP/Kokkos_HIP_ParallelFor_MDRange.hpp b/lib/kokkos/core/src/HIP/Kokkos_HIP_ParallelFor_MDRange.hpp
index e06e7977e49..653aec326ad 100644
--- a/lib/kokkos/core/src/HIP/Kokkos_HIP_ParallelFor_MDRange.hpp
+++ b/lib/kokkos/core/src/HIP/Kokkos_HIP_ParallelFor_MDRange.hpp
@@ -11,8 +11,49 @@
 #include <KokkosExp_MDRangePolicy.hpp>
 #include <impl/KokkosExp_IterateTileGPU.hpp>
 
-namespace Kokkos {
-namespace Impl {
+namespace Kokkos::Impl {
+
+// Device closure for MDRange ParallelFor on HIP.
+// Selects between stride and no-stride iteration patterns at compile time.
+template <typename FunctorType, bool UseStride, typename... Traits>
+class ParallelForMDRange;
+
+template <typename FunctorType, bool UseStride, typename... Traits>
+class ParallelForMDRange<FunctorType, UseStride,
+                         Kokkos::MDRangePolicy<Traits...>> {
+ public:
+  using Policy       = Kokkos::MDRangePolicy<Traits...>;
+  using functor_type = FunctorType;
+
+ private:
+  using array_index_type = typename Policy::array_index_type;
+  using index_type       = typename Policy::index_type;
+  using array_type       = typename Policy::point_type;
+
+  using DeviceIteratePattern =
+      Kokkos::Impl::DeviceIterate<Policy::rank, array_index_type, index_type,
+                                  Policy::inner_direction, UseStride,
+                                  FunctorType, typename Policy::work_tag>;
+
+  const FunctorType m_functor;
+  const array_type m_lower;
+  const array_type m_upper;
+  const array_type m_extent;  // tile_size * num_tiles
+
+ public:
+  ParallelForMDRange() = delete;
+
+  inline __device__ void operator()() const {
+    DeviceIteratePattern(m_lower, m_upper, m_extent, m_functor).exec_range();
+  }
+
+  ParallelForMDRange(FunctorType const& arg_functor, const array_type& lower,
+                     const array_type& upper, const array_type& extent)
+      : m_functor(arg_functor),
+        m_lower(lower),
+        m_upper(upper),
+        m_extent(extent) {}
+};
 
 // ParallelFor
 template <class FunctorType, class... Traits>
@@ -25,7 +66,7 @@ class ParallelFor<FunctorType, Kokkos::MDRangePolicy<Traits...>, HIP> {
   using array_index_type = typename Policy::array_index_type;
   using index_type       = typename Policy::index_type;
   using LaunchBounds     = typename Policy::launch_bounds;
-  using MaxGridSize      = Kokkos::Array<index_type, 3>;
+  using MaxGridSize      = Kokkos::Array<array_index_type, 3>;
   using array_type       = typename Policy::point_type;
 
   const FunctorType m_functor;
@@ -41,34 +82,50 @@ class ParallelFor<FunctorType, Kokkos::MDRangePolicy<Traits...>, HIP> {
 
   inline __device__ void operator()() const {
     Kokkos::Impl::DeviceIterate<Policy::rank, array_index_type, index_type,
-                                FunctorType, Policy::inner_direction,
+                                Policy::inner_direction, true, FunctorType,
                                 typename Policy::work_tag>(m_lower, m_upper,
                                                            m_extent, m_functor)
         .exec_range();
   }
 
   inline void execute() const {
-    using ClosureType = ParallelFor<FunctorType, Policy, HIP>;
     if (m_policy.m_num_tiles == 0) return;
 
     const auto [grid, block] =
         Kokkos::Impl::compute_device_launch_params(m_policy, m_max_grid_size);
 
-    hip_parallel_launch<ClosureType, LaunchBounds>(
-        *this, grid, block, 0, m_policy.space().impl_internal_space_instance(),
-        false);
+    const bool need_grid_stride =
+        Kokkos::Impl::need_grid_stride_loop(m_max_grid_size, block, m_extent);
+
+    if constexpr (Policy::is_graph_kernel::value) {
+      hip_parallel_launch<ParallelFor, LaunchBounds>(
+          *this, grid, block, 0,
+          m_policy.space().impl_internal_space_instance(), false);
+    } else {
+      // launch the kernel
+      if (need_grid_stride) {
+        using ClosureType = ParallelForMDRange<FunctorType, true, Policy>;
+        ClosureType closure(m_functor, m_lower, m_upper, m_extent);
+        hip_parallel_launch<ClosureType, LaunchBounds>(
+            closure, grid, block, 0,
+            m_policy.space().impl_internal_space_instance(), false);
+      } else {
+        using ClosureType = ParallelForMDRange<FunctorType, false, Policy>;
+        ClosureType closure(m_functor, m_lower, m_upper, m_extent);
+        hip_parallel_launch<ClosureType, LaunchBounds>(
+            closure, grid, block, 0,
+            m_policy.space().impl_internal_space_instance(), false);
+      }
+    }
   }  // end execute
 
   ParallelFor(FunctorType const& arg_functor, Policy const& arg_policy)
       : m_functor(arg_functor),
         m_policy(arg_policy),
         m_max_grid_size({
-            static_cast<index_type>(
-                m_policy.space().hip_device_prop().maxGridSize[0]),
-            static_cast<index_type>(
-                m_policy.space().hip_device_prop().maxGridSize[1]),
-            static_cast<index_type>(
-                m_policy.space().hip_device_prop().maxGridSize[2]),
+            m_policy.space().hip_device_prop().maxGridSize[0],
+            m_policy.space().hip_device_prop().maxGridSize[1],
+            m_policy.space().hip_device_prop().maxGridSize[2],
         }) {
     // Initialize begins and ends based on layout
     // Swap the fastest indexes to x dimension
@@ -99,7 +156,6 @@ class ParallelFor<FunctorType, Kokkos::MDRangePolicy<Traits...>, HIP> {
   }
 };
 
-}  // namespace Impl
-}  // namespace Kokkos
+}  // namespace Kokkos::Impl
 
-#endif
+#endif  // KOKKOS_HIP_PARALLEL_FOR_MDRANGE_HPP
diff --git a/lib/kokkos/core/src/HIP/Kokkos_HIP_ParallelFor_Range.hpp b/lib/kokkos/core/src/HIP/Kokkos_HIP_ParallelFor_Range.hpp
index 7ebdc92e1d6..f59f9171f2e 100644
--- a/lib/kokkos/core/src/HIP/Kokkos_HIP_ParallelFor_Range.hpp
+++ b/lib/kokkos/core/src/HIP/Kokkos_HIP_ParallelFor_Range.hpp
@@ -4,6 +4,8 @@
 #ifndef KOKKOS_HIP_PARALLEL_FOR_RANGE_HPP
 #define KOKKOS_HIP_PARALLEL_FOR_RANGE_HPP
 
+#include <cstdint>
+
 #include <Kokkos_Parallel.hpp>
 
 #include <HIP/Kokkos_HIP_BlockSize_Deduction.hpp>
@@ -43,6 +45,8 @@ class ParallelFor<FunctorType, Kokkos::RangePolicy<Traits...>, Kokkos::HIP> {
 
   ParallelFor() = delete;
 
+  Policy const& get_policy() const { return m_policy; }
+
   inline __device__ void operator()() const {
     constexpr auto batch_size = Member(StaticBatchSize::batch_size);
     const auto work_stride    = Member(blockDim.y) * gridDim.x;
@@ -55,22 +59,28 @@ class ParallelFor<FunctorType, Kokkos::RangePolicy<Traits...>, Kokkos::HIP> {
              iwork < static_cast<Member>(work_end - work_stride * batch_size)
                  ? iwork + work_stride * batch_size
                  : work_end) {
-      for (Member i = 0; i < static_cast<Member>(work_stride * batch_size) &&
-                         i < work_end - iwork;
-           i = (i < static_cast<Member>(work_end - work_stride - iwork))
-                   ? i + work_stride
-                   : work_end - iwork) {
-        this->template exec_range<WorkTag>(iwork + i);
+      if constexpr (batch_size == 1) {
+        this->template exec_range<WorkTag>(iwork);
+      } else {
+        for (Member i = 0; i < static_cast<Member>(work_stride * batch_size) &&
+                           i < work_end - iwork;
+             i = (i < static_cast<Member>(work_end - work_stride - iwork))
+                     ? i + work_stride
+                     : work_end - iwork) {
+          this->template exec_range<WorkTag>(iwork + i);
+        }
       }
     }
   }
 
   inline void execute() const {
+    typename Policy::index_type nwork = m_policy.end() - m_policy.begin();
     constexpr typename Policy::index_type batch_size =
         StaticBatchSize::batch_size;
-    const typename Policy::index_type nwork =
-        (m_policy.end() - m_policy.begin()) / batch_size +
-        ((m_policy.end() - m_policy.begin()) % batch_size == 0 ? 0 : 1);
+
+    if constexpr (batch_size != 1) {
+      nwork = (uint64_t(nwork) + batch_size - 1) / batch_size;
+    }
 
     using DriverType = ParallelFor<FunctorType, Policy, Kokkos::HIP>;
     const int block_size =
diff --git a/lib/kokkos/core/src/HIP/Kokkos_HIP_ParallelReduce_MDRange.hpp b/lib/kokkos/core/src/HIP/Kokkos_HIP_ParallelReduce_MDRange.hpp
index b3e2d94eded..142e5d7724e 100644
--- a/lib/kokkos/core/src/HIP/Kokkos_HIP_ParallelReduce_MDRange.hpp
+++ b/lib/kokkos/core/src/HIP/Kokkos_HIP_ParallelReduce_MDRange.hpp
@@ -166,6 +166,11 @@ class ParallelReduce<CombinedFunctorReducerType,
                        : suggested_blocksize;  // Note: block_size must be less
                                                // than or equal to 512
 
+      // Only let one instance at a time resize the instance's scratch memory
+      // allocations.
+      std::scoped_lock<std::mutex> scratch_buffers_lock(
+          m_policy.space().impl_internal_space_instance()->m_mutexScratchSpace);
+
       m_scratch_space =
           reinterpret_cast<word_size_type*>(hip_internal_scratch_space(
               m_policy.space(),
diff --git a/lib/kokkos/core/src/HIP/Kokkos_HIP_ParallelReduce_Range.hpp b/lib/kokkos/core/src/HIP/Kokkos_HIP_ParallelReduce_Range.hpp
index c0701b453e3..db8ad782815 100644
--- a/lib/kokkos/core/src/HIP/Kokkos_HIP_ParallelReduce_Range.hpp
+++ b/lib/kokkos/core/src/HIP/Kokkos_HIP_ParallelReduce_Range.hpp
@@ -278,6 +278,11 @@ class ParallelReduce<CombinedFunctorReducerType, Kokkos::RangePolicy<Traits...>,
         }
       }
 
+      // Only let one instance at a time resize the instance's scratch memory
+      // allocations.
+      std::scoped_lock<std::mutex> scratch_buffers_lock(
+          m_policy.space().impl_internal_space_instance()->m_mutexScratchSpace);
+
       // TODO: down casting these uses more space than required?
       m_scratch_space =
           (word_size_type*)::Kokkos::Impl::hip_internal_scratch_space(
diff --git a/lib/kokkos/core/src/HIP/Kokkos_HIP_ParallelReduce_Team.hpp b/lib/kokkos/core/src/HIP/Kokkos_HIP_ParallelReduce_Team.hpp
index f46c8b2fcd3..60e78adee87 100644
--- a/lib/kokkos/core/src/HIP/Kokkos_HIP_ParallelReduce_Team.hpp
+++ b/lib/kokkos/core/src/HIP/Kokkos_HIP_ParallelReduce_Team.hpp
@@ -254,6 +254,11 @@ class ParallelReduce<CombinedFunctorReducerType,
     if (!is_empty_range || need_device_set) {
       int const block_count = compute_block_count();
 
+      // Only let one instance at a time resize the instance's scratch memory
+      // allocations.
+      std::scoped_lock<std::mutex> scratch_buffers_lock(
+          m_policy.space().impl_internal_space_instance()->m_mutexScratchSpace);
+
       m_scratch_space =
           reinterpret_cast<word_size_type*>(hip_internal_scratch_space(
               m_policy.space(), reducer.value_size() * block_count));
diff --git a/lib/kokkos/core/src/HIP/Kokkos_HIP_ParallelScan_Range.hpp b/lib/kokkos/core/src/HIP/Kokkos_HIP_ParallelScan_Range.hpp
index 665e4f3524a..26c9fbf6664 100644
--- a/lib/kokkos/core/src/HIP/Kokkos_HIP_ParallelScan_Range.hpp
+++ b/lib/kokkos/core/src/HIP/Kokkos_HIP_ParallelScan_Range.hpp
@@ -249,6 +249,7 @@ class ParallelScanHIPBase {
 
       const typename Analysis::Reducer& final_reducer =
           m_functor_reducer.get_reducer();
+
       m_scratch_space =
           reinterpret_cast<word_size_type*>(Impl::hip_internal_scratch_space(
               m_policy.space(), final_reducer.value_size() * m_grid_x));
@@ -300,6 +301,12 @@ class ParallelScan<FunctorType, Kokkos::RangePolicy<Traits...>, HIP>
                       "valid execution configuration."));
     }
 
+    // Only let one instance at a time resize the instance's scratch memory
+    // allocations.
+    std::scoped_lock<std::mutex> scratch_buffers_lock(
+        Base::m_policy.space()
+            .impl_internal_space_instance()
+            ->m_mutexScratchSpace);
     Base::impl_execute(block_size);
   }
 
@@ -343,6 +350,13 @@ class ParallelScanWithTotal<FunctorType, Kokkos::RangePolicy<Traits...>,
                       "valid execution configuration."));
     }
 
+    // Only let one instance at a time resize the instance's scratch memory
+    // allocations.
+    std::scoped_lock<std::mutex> scratch_buffers_lock(
+        Base::m_policy.space()
+            .impl_internal_space_instance()
+            ->m_mutexScratchSpace);
+
     Base::impl_execute(block_size);
 
     const auto nwork = Base::m_policy.end() - Base::m_policy.begin();
diff --git a/lib/kokkos/core/src/HIP/Kokkos_HIP_Space.cpp b/lib/kokkos/core/src/HIP/Kokkos_HIP_Space.cpp
index b41edad7603..3a683bb7a73 100644
--- a/lib/kokkos/core/src/HIP/Kokkos_HIP_Space.cpp
+++ b/lib/kokkos/core/src/HIP/Kokkos_HIP_Space.cpp
@@ -8,11 +8,7 @@
 #include <Kokkos_Macros.hpp>
 
 #include <Kokkos_Macros.hpp>
-#ifdef KOKKOS_ENABLE_EXPERIMENTAL_CXX20_MODULES
-import kokkos.core;
-#else
 #include <Kokkos_Core.hpp>
-#endif
 #include <HIP/Kokkos_HIP_Space.hpp>
 #include <HIP/Kokkos_HIP_IsXnack.hpp>
 
@@ -246,8 +242,8 @@ void HIPSpace::impl_deallocate(
   }
 #ifdef KOKKOS_ENABLE_IMPL_HIP_MALLOC_ASYNC
   KOKKOS_IMPL_HIP_SAFE_CALL(hipSetDevice(m_device));
-  KOKKOS_IMPL_HIP_SAFE_CALL(hipFreeAsync(arg_alloc_ptr, m_stream));
   KOKKOS_IMPL_HIP_SAFE_CALL(hipDeviceSynchronize());
+  KOKKOS_IMPL_HIP_SAFE_CALL(hipFreeAsync(arg_alloc_ptr, m_stream));
 #else
   KOKKOS_IMPL_HIP_SAFE_CALL(hipSetDevice(m_device));
   KOKKOS_IMPL_HIP_SAFE_CALL(hipFree(arg_alloc_ptr));
diff --git a/lib/kokkos/core/src/HIP/Kokkos_HIP_Space.hpp b/lib/kokkos/core/src/HIP/Kokkos_HIP_Space.hpp
index 66e8d4d2372..d0d2d83efa8 100644
--- a/lib/kokkos/core/src/HIP/Kokkos_HIP_Space.hpp
+++ b/lib/kokkos/core/src/HIP/Kokkos_HIP_Space.hpp
@@ -39,8 +39,8 @@ class HIPSpace {
   using memory_space    = HIPSpace;
   using execution_space = HIP;
   using device_type     = Kokkos::Device<execution_space, memory_space>;
-
-  using size_type = unsigned int;
+  using size_type       = unsigned int;
+  using index_type      = std::make_signed_t<size_type>;
 
   /*--------------------------------*/
 
@@ -122,6 +122,7 @@ class HIPHostPinnedSpace {
   using memory_space    = HIPHostPinnedSpace;
   using device_type     = Kokkos::Device<execution_space, memory_space>;
   using size_type       = unsigned int;
+  using index_type      = std::make_signed_t<size_type>;
 
   /*--------------------------------*/
 
@@ -202,6 +203,7 @@ class HIPManagedSpace {
   using execution_space = HIP;
   using device_type     = Kokkos::Device<execution_space, memory_space>;
   using size_type       = unsigned int;
+  using index_type      = std::make_signed_t<size_type>;
 
   /*--------------------------------*/
 
@@ -283,7 +285,6 @@ struct MemorySpaceAccess<HostSpace, HIPSpace> {
 #else
   enum : bool { accessible = true };
 #endif
-  enum : bool { deepcopy = true };
 };
 
 template <>
@@ -291,7 +292,6 @@ struct MemorySpaceAccess<HostSpace, HIPHostPinnedSpace> {
   // HostSpace::execution_space == HIPHostPinnedSpace::execution_space
   enum : bool { assignable = true };
   enum : bool { accessible = true };
-  enum : bool { deepcopy = true };
 };
 
 template <>
@@ -299,7 +299,6 @@ struct MemorySpaceAccess<HostSpace, HIPManagedSpace> {
   // HostSpace::execution_space != HIPManagedSpace::execution_space
   enum : bool { assignable = false };
   enum : bool { accessible = true };
-  enum : bool { deepcopy = true };
 };
 
 //----------------------------------------
@@ -308,7 +307,6 @@ template <>
 struct MemorySpaceAccess<HIPSpace, HostSpace> {
   enum : bool { assignable = false };
   enum : bool { accessible = false };
-  enum : bool { deepcopy = true };
 };
 
 template <>
@@ -316,7 +314,6 @@ struct MemorySpaceAccess<HIPSpace, HIPHostPinnedSpace> {
   // HIPSpace::execution_space != HIPHostPinnedSpace::execution_space
   enum : bool { assignable = false };
   enum : bool { accessible = true };  // HIPSpace::execution_space
-  enum : bool { deepcopy = true };
 };
 
 template <>
@@ -324,7 +321,6 @@ struct MemorySpaceAccess<HIPSpace, HIPManagedSpace> {
   // HIPSpace::execution_space == HIPManagedSpace::execution_space
   enum : bool { assignable = true };
   enum : bool { accessible = true };
-  enum : bool { deepcopy = true };
 };
 
 //----------------------------------------
@@ -335,21 +331,18 @@ template <>
 struct MemorySpaceAccess<HIPHostPinnedSpace, HostSpace> {
   enum : bool { assignable = false };  // Cannot access from HIP
   enum : bool { accessible = true };   // HIPHostPinnedSpace::execution_space
-  enum : bool { deepcopy = true };
 };
 
 template <>
 struct MemorySpaceAccess<HIPHostPinnedSpace, HIPSpace> {
   enum : bool { assignable = false };  // Cannot access from Host
   enum : bool { accessible = false };
-  enum : bool { deepcopy = true };
 };
 
 template <>
 struct MemorySpaceAccess<HIPHostPinnedSpace, HIPManagedSpace> {
   enum : bool { assignable = false };  // different exec_space
   enum : bool { accessible = true };
-  enum : bool { deepcopy = true };
 };
 
 //----------------------------------------
@@ -360,21 +353,18 @@ template <>
 struct MemorySpaceAccess<HIPManagedSpace, HostSpace> {
   enum : bool { assignable = false };
   enum : bool { accessible = false };  // HIPHostPinnedSpace::execution_space
-  enum : bool { deepcopy = true };
 };
 
 template <>
 struct MemorySpaceAccess<HIPManagedSpace, HIPSpace> {
   enum : bool { assignable = false };
   enum : bool { accessible = true };
-  enum : bool { deepcopy = true };
 };
 
 template <>
 struct MemorySpaceAccess<HIPManagedSpace, HIPHostPinnedSpace> {
   enum : bool { assignable = false };  // different exec_space
   enum : bool { accessible = true };
-  enum : bool { deepcopy = true };
 };
 
 }  // namespace Impl
diff --git a/lib/kokkos/core/src/HIP/Kokkos_HIP_Team.hpp b/lib/kokkos/core/src/HIP/Kokkos_HIP_Team.hpp
index b730c2dc9d4..a2d9998220b 100644
--- a/lib/kokkos/core/src/HIP/Kokkos_HIP_Team.hpp
+++ b/lib/kokkos/core/src/HIP/Kokkos_HIP_Team.hpp
@@ -597,7 +597,7 @@ KOKKOS_INLINE_FUNCTION void parallel_scan(
     // perform team scan
     local_accum = member.team_scan(local_accum);
     // add this blocks accum to total accumulation
-    auto val = accum + local_accum;
+    ValueType val = accum + local_accum;
     // user updates their data with total accumulation
     if (ii < loop_bounds.end) lambda(ii, val, true);
     // the last value needs to be propogated to next chunk
diff --git a/lib/kokkos/core/src/HIP/Kokkos_HIP_TeamPolicyInternal.hpp b/lib/kokkos/core/src/HIP/Kokkos_HIP_TeamPolicyInternal.hpp
index eb1f4557d59..3ee586d2844 100644
--- a/lib/kokkos/core/src/HIP/Kokkos_HIP_TeamPolicyInternal.hpp
+++ b/lib/kokkos/core/src/HIP/Kokkos_HIP_TeamPolicyInternal.hpp
@@ -160,7 +160,7 @@ class TeamPolicyInternal<HIP, Properties...>
     // arbitrarily setting level 1 scratch limit to 20MB, for a
     // MI250 that would give us about 4.4GB for 2 teams per CU
     constexpr size_t max_l1_scratch_size =
-        static_cast<size_t>(20 * 1024 * 1024);
+        static_cast<size_t>(80 * 1024 * 1024);
 
     size_t max_shmem = HIP().hip_device_prop().sharedMemPerBlock;
     return (level == 0 ? max_shmem - max_reserved_shared_mem_per_team
diff --git a/lib/kokkos/core/src/HIP/Kokkos_HIP_Vectorization.hpp b/lib/kokkos/core/src/HIP/Kokkos_HIP_Vectorization.hpp
index 37b30e57d99..fcc9a1afc48 100644
--- a/lib/kokkos/core/src/HIP/Kokkos_HIP_Vectorization.hpp
+++ b/lib/kokkos/core/src/HIP/Kokkos_HIP_Vectorization.hpp
@@ -19,7 +19,7 @@ namespace Impl {
 template <class Derived>
 struct in_place_shfl_op {
   // CRTP boilerplate
-  __device__ KOKKOS_IMPL_FORCEINLINE const Derived& self() const noexcept {
+  __device__ __forceinline__ const Derived& self() const noexcept {
     return *static_cast<Derived const*>(this);
   }
 
@@ -86,45 +86,43 @@ struct in_place_shfl_op {
 
 struct in_place_shfl_fn : in_place_shfl_op<in_place_shfl_fn> {
   template <class T>
-  __device__ KOKKOS_IMPL_FORCEINLINE T do_shfl_op(T& val, int lane,
-                                                  int width) const noexcept {
+  __device__ __forceinline__ T do_shfl_op(T& val, int lane,
+                                          int width) const noexcept {
     auto return_val = __shfl(val, lane, width);
     return return_val;
   }
 };
 
 template <class... Args>
-__device__ KOKKOS_IMPL_FORCEINLINE void in_place_shfl(Args&&... args) noexcept {
+__device__ __forceinline__ void in_place_shfl(Args&&... args) noexcept {
   in_place_shfl_fn{}((Args&&)args...);
 }
 
 struct in_place_shfl_up_fn : in_place_shfl_op<in_place_shfl_up_fn> {
   template <class T>
-  __device__ KOKKOS_IMPL_FORCEINLINE T do_shfl_op(T& val, int lane,
-                                                  int width) const noexcept {
+  __device__ __forceinline__ T do_shfl_op(T& val, int lane,
+                                          int width) const noexcept {
     auto return_val = __shfl_up(val, lane, width);
     return return_val;
   }
 };
 
 template <class... Args>
-__device__ KOKKOS_IMPL_FORCEINLINE void in_place_shfl_up(
-    Args&&... args) noexcept {
+__device__ __forceinline__ void in_place_shfl_up(Args&&... args) noexcept {
   in_place_shfl_up_fn{}((Args&&)args...);
 }
 
 struct in_place_shfl_down_fn : in_place_shfl_op<in_place_shfl_down_fn> {
   template <class T>
-  __device__ KOKKOS_IMPL_FORCEINLINE T do_shfl_op(T& val, int lane,
-                                                  int width) const noexcept {
+  __device__ __forceinline__ T do_shfl_op(T& val, int lane,
+                                          int width) const noexcept {
     auto return_val = __shfl_down(val, lane, width);
     return return_val;
   }
 };
 
 template <class... Args>
-__device__ KOKKOS_IMPL_FORCEINLINE void in_place_shfl_down(
-    Args&&... args) noexcept {
+__device__ __forceinline__ void in_place_shfl_down(Args&&... args) noexcept {
   in_place_shfl_down_fn{}((Args&&)args...);
 }
 
diff --git a/lib/kokkos/core/src/HIP/Kokkos_HIP_ZeroMemset.cpp b/lib/kokkos/core/src/HIP/Kokkos_HIP_ZeroMemset.cpp
deleted file mode 100644
index b2b245829b7..00000000000
--- a/lib/kokkos/core/src/HIP/Kokkos_HIP_ZeroMemset.cpp
+++ /dev/null
@@ -1,24 +0,0 @@
-// SPDX-License-Identifier: Apache-2.0 WITH LLVM-exception
-// SPDX-FileCopyrightText: Copyright Contributors to the Kokkos project
-
-#ifndef KOKKOS_IMPL_PUBLIC_INCLUDE
-#define KOKKOS_IMPL_PUBLIC_INCLUDE
-#endif
-
-#include <HIP/Kokkos_HIP_ZeroMemset.hpp>
-#include <HIP/Kokkos_HIP_ParallelFor_Range.hpp>
-
-namespace Kokkos {
-namespace Impl {
-
-// alternative to hipMemsetAsync, which sets the first `cnt` bytes of `dst` to 0
-void zero_with_hip_kernel(const HIP& exec_space, void* dst, size_t cnt) {
-  Kokkos::parallel_for(
-      "Kokkos::ZeroMemset via parallel_for",
-      Kokkos::RangePolicy<Kokkos::HIP, Kokkos::IndexType<size_t>>(exec_space, 0,
-                                                                  cnt),
-      KOKKOS_LAMBDA(size_t i) { static_cast<char*>(dst)[i] = 0; });
-}
-
-}  // namespace Impl
-}  // namespace Kokkos
diff --git a/lib/kokkos/core/src/HIP/Kokkos_HIP_ZeroMemset.hpp b/lib/kokkos/core/src/HIP/Kokkos_HIP_ZeroMemset.hpp
index 874a98c6d7b..341c014fa9b 100644
--- a/lib/kokkos/core/src/HIP/Kokkos_HIP_ZeroMemset.hpp
+++ b/lib/kokkos/core/src/HIP/Kokkos_HIP_ZeroMemset.hpp
@@ -11,24 +11,12 @@
 namespace Kokkos {
 namespace Impl {
 
-// hipMemsetAsync sets the first `cnt` bytes of `dst` to the provided value
-void zero_with_hip_kernel(const HIP& exec_space, void* dst, size_t cnt);
-
 template <>
 struct ZeroMemset<HIP> {
   ZeroMemset(const HIP& exec_space, void* dst, size_t cnt) {
-    // We allow user on an AMD APU with unified memory to `malloc` and wrap that
-    // in an unmanaged SharedSpace view. In ROCm <= 6.2.1 (and possibly later),
-    // hipMemsetAsync on a host-allocated pointer returns an invalid value
-    // error, but accessing the data via a GPU kernel works as long as xnack is
-    // present and enabled (HSA_XNACK=1)
-#if defined(KOKKOS_IMPL_HIP_UNIFIED_MEMORY)
-    zero_with_hip_kernel(exec_space, dst, cnt);
-#else
     KOKKOS_IMPL_HIP_SAFE_CALL(
         exec_space.impl_internal_space_instance()->hip_memset_async_wrapper(
             dst, 0, cnt));
-#endif
   }
 };
 
diff --git a/lib/kokkos/core/src/HPX/Kokkos_HPX.cpp b/lib/kokkos/core/src/HPX/Kokkos_HPX.cpp
index ff0c0c15873..bf2754bd7ac 100644
--- a/lib/kokkos/core/src/HPX/Kokkos_HPX.cpp
+++ b/lib/kokkos/core/src/HPX/Kokkos_HPX.cpp
@@ -6,16 +6,13 @@
 #endif
 
 #include <Kokkos_Macros.hpp>
-#ifdef KOKKOS_ENABLE_EXPERIMENTAL_CXX20_MODULES
-import kokkos.core;
-#else
 #include <Kokkos_Core.hpp>
-#endif
 
 #ifdef KOKKOS_ENABLE_HPX
 #include <HPX/Kokkos_HPX.hpp>
 
 #include <impl/Kokkos_ExecSpaceManager.hpp>
+#include <impl/Kokkos_Error.hpp>
 
 #include <hpx/condition_variable.hpp>
 #include <hpx/init.hpp>
@@ -78,7 +75,7 @@ std::atomic<uint32_t> HPX::m_next_instance_id{HPX::impl_default_instance_id() +
 uint32_t HPX::m_active_parallel_region_count{0};
 hpx::spinlock HPX::m_active_parallel_region_count_mutex;
 hpx::condition_variable_any HPX::m_active_parallel_region_count_cond;
-HPX::instance_data HPX::m_default_instance_data;
+Kokkos::Impl::HostSharedPtr<HPX::instance_data> HPX::m_default_instance_data;
 
 void HPX::print_configuration(std::ostream &os, const bool) const {
   os << "Host Parallel Execution Space\n";
@@ -123,9 +120,9 @@ void HPX::impl_static_fence(const std::string &name) {
       Kokkos::Tools::Experimental::SpecialSynchronizationCases::
           GlobalDeviceSynchronization,
       [&]() {
-        auto &s = HPX().impl_get_sender();
-
-        std::unique_lock<hpx::spinlock> l(HPX().impl_get_sender_mutex());
+        auto &s = m_default_instance_data->m_sender;
+        std::unique_lock<hpx::spinlock> l(
+            m_default_instance_data->m_sender_mutex);
 
         // This is a loose fence. Any work scheduled before this will be waited
         // for, but work scheduled while waiting may also be waited for.
@@ -160,8 +157,21 @@ void HPX::impl_initialize(InitializationSettings const &settings) {
   if (rt == nullptr) {
     hpx::init_params i;
     if (settings.has_num_threads()) {
-      i.cfg.emplace_back("hpx.os_threads=" +
-                         std::to_string(settings.get_num_threads()));
+      // HPX throws if asked to oversubscribe beyond available processing units.
+      // KOKKOS_NUM_THREADS can be larger than what HPX allows, so clamp.
+      const int requested = settings.get_num_threads();
+      const int available = hpx::threads::hardware_concurrency();
+      const int clamped   = (requested > 0 && available > 0)
+                                ? std::min(requested, available)
+                                : requested;
+      if (clamped != requested) {
+        Kokkos::Impl::log_warning("Requested " + std::to_string(requested) +
+                                  " threads, but HPX only allows " +
+                                  std::to_string(available) +
+                                  "; Setting the number of threads to " +
+                                  std::to_string(clamped) + ".");
+      }
+      i.cfg.emplace_back("hpx.os_threads=" + std::to_string(clamped));
     }
     int argc_hpx     = 1;
     char name[]      = "kokkos_hpx";
@@ -170,9 +180,18 @@ void HPX::impl_initialize(InitializationSettings const &settings) {
 
     m_hpx_initialized = true;
   }
+
+  // Create the default instance data.
+  m_default_instance_data = Kokkos::Impl::HostSharedPtr(new instance_data());
 }
 
 void HPX::impl_finalize() {
+  m_default_instance_data->fence(
+      "Kokkos::Experimental::HPX: fence "
+      "to drain internal sender on finalize");
+
+  m_default_instance_data = nullptr;
+
   if (m_hpx_initialized) {
     hpx::runtime *rt = hpx::get_runtime_ptr();
     if (rt != nullptr) {
@@ -182,11 +201,8 @@ void HPX::impl_finalize() {
       hpx::apply([]() { hpx::finalize(); });
 #endif
       hpx::stop();
-    } else {
-      Kokkos::abort(
-          "Kokkos::Experimental::HPX::impl_finalize: Kokkos started "
-          "HPX but something else already stopped HPX\n");
     }
+    m_hpx_initialized = false;
   }
 }
 
diff --git a/lib/kokkos/core/src/HPX/Kokkos_HPX.hpp b/lib/kokkos/core/src/HPX/Kokkos_HPX.hpp
index 6efdec58b24..77f4b94e2a8 100644
--- a/lib/kokkos/core/src/HPX/Kokkos_HPX.hpp
+++ b/lib/kokkos/core/src/HPX/Kokkos_HPX.hpp
@@ -148,7 +148,6 @@ class HPX {
           Kokkos::Tools::Experimental::Impl::DirectFenceIDHandle{m_instance_id},
           [&]() {
             auto &s = m_sender;
-
             hpx::this_thread::experimental::sync_wait(std::move(s));
             s = hpx::execution::experimental::unique_any_sender<>(
                 hpx::execution::experimental::just());
@@ -162,8 +161,7 @@ class HPX {
     hpx::spinlock m_sender_mutex;
   };
 
-  static void default_instance_deleter(instance_data *) {}
-  static instance_data m_default_instance_data;
+  static Kokkos::Impl::HostSharedPtr<instance_data> m_default_instance_data;
   Kokkos::Impl::HostSharedPtr<instance_data> m_instance_data;
 
  public:
@@ -172,6 +170,7 @@ class HPX {
   using device_type          = Kokkos::Device<execution_space, memory_space>;
   using array_layout         = LayoutRight;
   using size_type            = memory_space::size_type;
+  using index_type           = memory_space::index_type;
   using scratch_memory_space = ScratchMemorySpace<HPX>;
 
 // FIXME_HPX spurious warnings like
@@ -183,8 +182,7 @@ class HPX {
       : m_instance_data(
             (Kokkos::Impl::check_execution_space_constructor_precondition(
                  name()),
-             Kokkos::Impl::HostSharedPtr<instance_data>(
-                 &m_default_instance_data, &default_instance_deleter))) {}
+             m_default_instance_data)) {}
 
 #pragma GCC diagnostic pop
 
@@ -198,8 +196,7 @@ class HPX {
              mode == instance_mode::independent
                  ? (Kokkos::Impl::HostSharedPtr<instance_data>(
                        new instance_data(m_next_instance_id++)))
-                 : Kokkos::Impl::HostSharedPtr<instance_data>(
-                       &m_default_instance_data, &default_instance_deleter))) {}
+                 : m_default_instance_data)) {}
   explicit HPX(hpx::execution::experimental::unique_any_sender<> &&sender)
       : m_instance_data(
             (Kokkos::Impl::check_execution_space_constructor_precondition(
@@ -473,7 +470,6 @@ struct MemorySpaceAccess<Kokkos::Experimental::HPX::memory_space,
                          Kokkos::Experimental::HPX::scratch_memory_space> {
   enum : bool { assignable = false };
   enum : bool { accessible = true };
-  enum : bool { deepcopy = false };
 };
 
 template <>
@@ -1583,7 +1579,7 @@ class ParallelReduce<CombinedFunctorReducerType,
     const auto buffer_size = std::min(nchunks, num_worker_threads);
     buffer.resize(buffer_size, value_size + m_shared);
 
-    for (int t = 0; t < num_worker_threads; ++t) {
+    for (int t = 0; t < buffer_size; ++t) {
       reducer.init(reinterpret_cast<pointer_type>(buffer.get(t)));
     }
   }
@@ -1622,8 +1618,11 @@ class ParallelReduce<CombinedFunctorReducerType,
     hpx_thread_buffer &buffer    = m_policy.space().impl_get_buffer();
     const ReducerType &reducer   = m_functor_reducer.get_reducer();
     const int num_worker_threads = m_policy.space().concurrency();
+    const auto nchunks =
+        get_num_chunks(0, m_policy.chunk_size(), m_policy.league_size());
+    const auto buffer_size = std::min(nchunks, num_worker_threads);
     const pointer_type ptr = reinterpret_cast<pointer_type>(buffer.get(0));
-    for (int t = 1; t < num_worker_threads; ++t) {
+    for (int t = 1; t < buffer_size; ++t) {
       reducer.join(ptr, reinterpret_cast<pointer_type>(buffer.get(t)));
     }
 
@@ -1964,7 +1963,7 @@ KOKKOS_INLINE_FUNCTION void parallel_scan(
       Kokkos::Impl::FunctorPatternInterface::SCAN, void, FunctorType,
       void>::value_type;
 
-  value_type scan_val;
+  value_type scan_val{};
   parallel_scan(loop_bounds, lambda, scan_val);
 }
 
@@ -1989,7 +1988,7 @@ KOKKOS_INLINE_FUNCTION void parallel_scan(
                                      TeamPolicy<Experimental::HPX>, FunctorType,
                                      void>::value_type;
 
-  value_type scan_val = value_type();
+  value_type scan_val{};
 
 #ifdef KOKKOS_ENABLE_PRAGMA_IVDEP
 #pragma ivdep
diff --git a/lib/kokkos/core/src/KokkosExp_MDRangePolicy.hpp b/lib/kokkos/core/src/KokkosExp_MDRangePolicy.hpp
index f43f61d0e25..8b1a0081d19 100644
--- a/lib/kokkos/core/src/KokkosExp_MDRangePolicy.hpp
+++ b/lib/kokkos/core/src/KokkosExp_MDRangePolicy.hpp
@@ -405,15 +405,12 @@ struct MDRangePolicy<P, Properties...>
                    static_cast<index_type>(launch_bounds::maxTperB));
     }
 
-    tile_type default_tile = this->tile_size_recommended();
-
     int inner_rank  = (inner_direction == Iterate::Right) ? rank - 1 : 0;
     int outer_bound = (inner_direction == Iterate::Right) ? -1 : rank;
     int iter_step   = (inner_direction == Iterate::Right) ? -1 : 1;
 
+    // Validate bounds before invoking backend-specific tile recommendations.
     for (int i = inner_rank; i != outer_bound; i += iter_step) {
-      const index_type length = this->m_upper[i] - this->m_lower[i];
-
       if (this->m_upper[i] < this->m_lower[i]) {
         std::string msg =
             "Kokkos::MDRangePolicy bounds error: The lower bound (" +
@@ -423,6 +420,12 @@ struct MDRangePolicy<P, Properties...>
             std::to_string(i) + ".\n";
         Kokkos::abort(msg.c_str());
       }
+    }
+
+    tile_type default_tile = this->tile_size_recommended();
+
+    for (int i = inner_rank; i != outer_bound; i += iter_step) {
+      const index_type length = this->m_upper[i] - this->m_lower[i];
 
       // If tile size is not specified or <= 0 set to recommended tile size
       if (this->m_tile[i] <= 0) {
diff --git a/lib/kokkos/core/src/Kokkos_Abort.hpp b/lib/kokkos/core/src/Kokkos_Abort.hpp
index 61c8087a154..8c5ab8c1f3b 100644
--- a/lib/kokkos/core/src/Kokkos_Abort.hpp
+++ b/lib/kokkos/core/src/Kokkos_Abort.hpp
@@ -15,6 +15,9 @@
 #ifdef KOKKOS_ENABLE_SYCL
 #include <SYCL/Kokkos_SYCL_Abort.hpp>
 #endif
+#ifdef KOKKOS_ENABLE_NEXTSILICON
+#include <NextSilicon/Kokkos_NextSilicon_Abort.hpp>
+#endif
 
 namespace Kokkos {
 namespace Impl {
@@ -42,6 +45,9 @@ namespace Impl {
 #elif defined(KOKKOS_ENABLE_SYCL) && defined(__SYCL_DEVICE_ONLY__)
 // FIXME_SYCL SYCL doesn't abort
 #define KOKKOS_IMPL_ABORT_NORETURN
+#elif defined(KOKKOS_ENABLE_NEXTSILICON)
+// NextSilicon aborts
+#define KOKKOS_IMPL_ABORT_NORETURN [[noreturn]]
 #elif !defined(KOKKOS_ENABLE_OPENACC)
 // Host aborts
 #define KOKKOS_IMPL_ABORT_NORETURN [[noreturn]]
@@ -59,8 +65,9 @@ namespace Impl {
 #define KOKKOS_IMPL_ABORT_NORETURN_DEVICE KOKKOS_IMPL_ABORT_NORETURN
 #endif
 
-#if defined(KOKKOS_ENABLE_CUDA) || defined(KOKKOS_ENABLE_HIP) || \
-    defined(KOKKOS_ENABLE_SYCL) || defined(KOKKOS_ENABLE_OPENACC)
+#if defined(KOKKOS_ENABLE_CUDA) || defined(KOKKOS_ENABLE_HIP) ||     \
+    defined(KOKKOS_ENABLE_SYCL) || defined(KOKKOS_ENABLE_OPENACC) || \
+    defined(KOKKOS_ENABLE_NEXTSILICON)
 KOKKOS_IMPL_ABORT_NORETURN_DEVICE inline KOKKOS_IMPL_DEVICE_FUNCTION void
 device_abort(const char *const msg) {
 #if defined(KOKKOS_ENABLE_CUDA)
@@ -71,6 +78,8 @@ device_abort(const char *const msg) {
   ::Kokkos::Impl::sycl_abort(msg);
 #elif defined(KOKKOS_ENABLE_OPENACC)
   printf("%s", msg);  // FIXME_OPENACC
+#elif defined(KOKKOS_ENABLE_NEXTSILICON)
+  ::Kokkos::Impl::nextsilicon_abort(msg);
 #else
 #error faulty logic
 #endif
diff --git a/lib/kokkos/core/src/Kokkos_AnonymousSpace.hpp b/lib/kokkos/core/src/Kokkos_AnonymousSpace.hpp
index 32bd33423c3..18b704fa443 100644
--- a/lib/kokkos/core/src/Kokkos_AnonymousSpace.hpp
+++ b/lib/kokkos/core/src/Kokkos_AnonymousSpace.hpp
@@ -23,6 +23,7 @@ class AnonymousSpace {
   using memory_space    = AnonymousSpace;
   using execution_space = Kokkos::DefaultExecutionSpace;
   using size_type       = size_t;
+  using index_type      = std::make_signed_t<size_type>;
 
   //! This memory space preferred device_type
   using device_type = Kokkos::Device<execution_space, memory_space>;
@@ -46,21 +47,18 @@ template <typename OtherSpace>
 struct MemorySpaceAccess<Kokkos::AnonymousSpace, OtherSpace> {
   enum : bool { assignable = true };
   enum : bool { accessible = true };
-  enum : bool { deepcopy = true };
 };
 
 template <typename OtherSpace>
 struct MemorySpaceAccess<OtherSpace, Kokkos::AnonymousSpace> {
   enum : bool { assignable = true };
   enum : bool { accessible = true };
-  enum : bool { deepcopy = true };
 };
 
 template <>
 struct MemorySpaceAccess<Kokkos::AnonymousSpace, Kokkos::AnonymousSpace> {
   enum : bool { assignable = true };
   enum : bool { accessible = true };
-  enum : bool { deepcopy = true };
 };
 
 }  // namespace Impl
diff --git a/lib/kokkos/core/src/Kokkos_Array.hpp b/lib/kokkos/core/src/Kokkos_Array.hpp
index 968510b1798..2db99065b81 100644
--- a/lib/kokkos/core/src/Kokkos_Array.hpp
+++ b/lib/kokkos/core/src/Kokkos_Array.hpp
@@ -247,10 +247,12 @@ KOKKOS_FUNCTION constexpr auto to_array(T (&&a)[N]) {
 
 //<editor-fold desc="Support for structured binding">
 template <class T, std::size_t N>
+// NOLINTNEXTLINE(bugprone-std-namespace-modification)
 struct std::tuple_size<Kokkos::Array<T, N>>
     : std::integral_constant<std::size_t, N> {};
 
 template <std::size_t I, class T, std::size_t N>
+// NOLINTNEXTLINE(bugprone-std-namespace-modification)
 struct std::tuple_element<I, Kokkos::Array<T, N>> {
   static_assert(I < N);
   using type = T;
diff --git a/lib/kokkos/core/src/Kokkos_Assert.hpp b/lib/kokkos/core/src/Kokkos_Assert.hpp
index e420e7516cf..523552db715 100644
--- a/lib/kokkos/core/src/Kokkos_Assert.hpp
+++ b/lib/kokkos/core/src/Kokkos_Assert.hpp
@@ -5,7 +5,9 @@
 #define KOKKOS_ASSERT_HPP
 
 #include <Kokkos_Macros.hpp>
+#ifndef KOKKOS_ENABLE_EXPERIMENTAL_CXX20_MODULES
 #include <Kokkos_Abort.hpp>
+#endif
 
 #if !defined(NDEBUG) || defined(KOKKOS_ENFORCE_CONTRACTS) || \
     defined(KOKKOS_ENABLE_DEBUG)
diff --git a/lib/kokkos/core/src/Kokkos_Atomics_Desul_Wrapper.hpp b/lib/kokkos/core/src/Kokkos_Atomics_Desul_Wrapper.hpp
index 28562ab8b9b..7a8021ed5e3 100644
--- a/lib/kokkos/core/src/Kokkos_Atomics_Desul_Wrapper.hpp
+++ b/lib/kokkos/core/src/Kokkos_Atomics_Desul_Wrapper.hpp
@@ -18,22 +18,6 @@ static_assert(false,
 
 namespace Kokkos {
 
-#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4
-#if defined(KOKKOS_COMPILER_GNU) && !defined(__PGIC__) && \
-    !defined(__CUDA_ARCH__)
-
-#define KOKKOS_NONTEMPORAL_PREFETCH_LOAD(addr) __builtin_prefetch(addr, 0, 0)
-#define KOKKOS_NONTEMPORAL_PREFETCH_STORE(addr) __builtin_prefetch(addr, 1, 0)
-
-#else
-
-#define KOKKOS_NONTEMPORAL_PREFETCH_LOAD(addr) ((void)0)
-#define KOKKOS_NONTEMPORAL_PREFETCH_STORE(addr) ((void)0)
-
-#endif
-#endif
-// ============================================================
-
 #ifdef KOKKOS_ENABLE_ATOMICS_BYPASS
 #define KOKKOS_DESUL_MEM_SCOPE desul::MemoryScopeCaller()
 #else
diff --git a/lib/kokkos/core/src/Kokkos_BitManipulation.hpp b/lib/kokkos/core/src/Kokkos_BitManipulation.hpp
index 09f64464705..a19e107fd75 100644
--- a/lib/kokkos/core/src/Kokkos_BitManipulation.hpp
+++ b/lib/kokkos/core/src/Kokkos_BitManipulation.hpp
@@ -13,6 +13,11 @@
 
 namespace Kokkos::Impl {
 
+// This is not technically a valid use of KOKKOS_IF_ON_HOST/DEVICE macros:
+// NextSilicon compiler doesn't permit it to be used in a constexpr way, so work
+// around: KOKKOS_IF_ON_HOST here really just means "can we call the host
+// compiler intrinsic", which we are allowed to do on NextSilicon
+#if !defined(KOKKOS_ENABLE_NEXTSILICON)
 template <template <bool /*constant_evaluated*/, bool /*device*/> class Op,
           class T>
 KOKKOS_FUNCTION constexpr auto dispatch_helper(T x) noexcept {
@@ -33,18 +38,31 @@ KOKKOS_FUNCTION constexpr auto dispatch_helper(T x) noexcept {
   KOKKOS_IF_ON_DEVICE((return Op<true, true>::do_compute(x);))
 #endif
 #endif
+  KOKKOS_IMPL_UNREACHABLE();
 }
+#else
+template <template <bool /*constant_evaluated*/, bool /*device*/> class Op,
+          class T>
+KOKKOS_FUNCTION constexpr auto dispatch_helper(T x) noexcept {
+#if defined(__cpp_if_consteval)  // since C++23
+  if consteval {
+    return Op<true, false>::do_compute(x);
+
+  } else {
+    return Op<false, false>::do_compute(x);
+  }
+#else
+  return Op<true, false>::do_compute(x);
+#endif
+}
+#endif
 
 template <template <bool /*constant_evaluated*/, bool /*device*/> class Op,
           class T>
 KOKKOS_FUNCTION constexpr auto dispatch_helper_builtin(T x) noexcept {
   KOKKOS_IF_ON_HOST((return Op<false, false>::do_compute(x);))
   KOKKOS_IF_ON_DEVICE((return Op<false, true>::do_compute(x);))
-
-  // FIXME_NVHPC: erroneous warning about return from non-void function
-#if defined(KOKKOS_ENABLE_OPENACC) && defined(KOKKOS_COMPILER_NVHPC)
-  return T();
-#endif
+  KOKKOS_IMPL_UNREACHABLE();
 }
 
 #if defined(KOKKOS_COMPILER_CLANG) || defined(KOKKOS_COMPILER_INTEL_LLVM) || \
@@ -121,7 +139,7 @@ struct CountlZero {
   static KOKKOS_FUNCTION constexpr T do_compute(T x) noexcept {
     // From Hacker's Delight (2nd edition) section 5-3
     unsigned int y = 0;
-    using ::Kokkos::Experimental::digits_v;
+    using ::Kokkos::digits_v;
     int n = digits_v<T>;
     int c = digits_v<T> / 2;
     do {
@@ -147,7 +165,7 @@ struct CountlZero</*constant_evaluated=*/false, /*device=*/true> {
       return __clzll(reinterpret_cast<long long int&>(x));
     if constexpr (sizeof(T) == sizeof(int))
       return __clz(reinterpret_cast<int&>(x));
-    using ::Kokkos::Experimental::digits_v;
+    using ::Kokkos::digits_v;
     constexpr int shift = digits_v<unsigned int> - digits_v<T>;
     return __clz(x) - shift;
 #elif defined(KOKKOS_ENABLE_SYCL)
@@ -164,7 +182,7 @@ template <bool constant_evaluated>
 struct CountlZero<constant_evaluated, /*device=*/false> {
   template <class T>
   static KOKKOS_FUNCTION constexpr T do_compute(T x) noexcept {
-    using ::Kokkos::Experimental::digits_v;
+    using ::Kokkos::digits_v;
     if (x == 0) return digits_v<T>;
     if constexpr (std::is_same_v<T, unsigned long long>) {
       return __builtin_clzll(x);
@@ -186,7 +204,7 @@ template <bool constant_evaluated, bool device>
 struct CountrZero {
   template <class T>
   static KOKKOS_FUNCTION constexpr T do_compute(T x) noexcept {
-    using ::Kokkos::Experimental::digits_v;
+    using ::Kokkos::digits_v;
     return digits_v<T> -
            CountlZero<constant_evaluated, device>::do_compute(
                static_cast<T>(static_cast<T>(~x) & static_cast<T>(x - 1)));
@@ -199,7 +217,7 @@ template <>
 struct CountrZero</*constant_evaluated=*/false, /*device=*/true> {
   template <class T>
   static KOKKOS_IMPL_DEVICE_FUNCTION T do_compute(T x) noexcept {
-    using ::Kokkos::Experimental::digits_v;
+    using ::Kokkos::digits_v;
     if (x == 0) return digits_v<T>;
 #if defined(KOKKOS_ENABLE_CUDA) || defined(KOKKOS_ENABLE_HIP)
     if constexpr (sizeof(T) == sizeof(long long int))
@@ -219,7 +237,7 @@ template <bool constant_evaluated>
 struct CountrZero<constant_evaluated, /*device=*/false> {
   template <class T>
   static KOKKOS_FUNCTION constexpr T do_compute(T x) noexcept {
-    using ::Kokkos::Experimental::digits_v;
+    using ::Kokkos::digits_v;
     if (x == 0) return digits_v<T>;
     if constexpr (std::is_same_v<T, unsigned long long>) {
       return __builtin_ctzll(x);
@@ -318,30 +336,30 @@ KOKKOS_FUNCTION constexpr T byteswap(T value) noexcept {
 //<editor-fold desc="[bit.count], counting">
 template <Impl::StandardUnsignedInteger T>
 KOKKOS_FUNCTION constexpr int countl_zero(T x) noexcept {
-  using ::Kokkos::Experimental::digits_v;
+  using ::Kokkos::digits_v;
   if (x == 0) return digits_v<T>;
   return Impl::dispatch_helper<Impl::CountlZero>(x);
 }
 
 template <Impl::StandardUnsignedInteger T>
 KOKKOS_FUNCTION constexpr int countl_one(T x) noexcept {
-  using ::Kokkos::Experimental::digits_v;
-  using ::Kokkos::Experimental::finite_max_v;
+  using ::Kokkos::digits_v;
+  using ::Kokkos::finite_max_v;
   if (x == finite_max_v<T>) return digits_v<T>;
   return countl_zero(static_cast<T>(~x));
 }
 
 template <Impl::StandardUnsignedInteger T>
 KOKKOS_FUNCTION constexpr int countr_zero(T x) noexcept {
-  using ::Kokkos::Experimental::digits_v;
+  using ::Kokkos::digits_v;
   if (x == 0) return digits_v<T>;
   return Impl::dispatch_helper<Impl::CountrZero>(x);
 }
 
 template <Impl::StandardUnsignedInteger T>
 KOKKOS_FUNCTION constexpr int countr_one(T x) noexcept {
-  using ::Kokkos::Experimental::digits_v;
-  using ::Kokkos::Experimental::finite_max_v;
+  using ::Kokkos::digits_v;
+  using ::Kokkos::finite_max_v;
   if (x == finite_max_v<T>) return digits_v<T>;
   return countr_zero(static_cast<T>(~x));
 }
@@ -362,21 +380,21 @@ KOKKOS_FUNCTION constexpr bool has_single_bit(T x) noexcept {
 template <Impl::StandardUnsignedInteger T>
 KOKKOS_FUNCTION constexpr T bit_ceil(T x) noexcept {
   if (x <= 1) return 1;
-  using ::Kokkos::Experimental::digits_v;
+  using ::Kokkos::digits_v;
   return T{1} << (digits_v<T> - countl_zero(static_cast<T>(x - 1)));
 }
 
 template <Impl::StandardUnsignedInteger T>
 KOKKOS_FUNCTION constexpr T bit_floor(T x) noexcept {
   if (x == 0) return 0;
-  using ::Kokkos::Experimental::digits_v;
+  using ::Kokkos::digits_v;
   return T{1} << (digits_v<T> - 1 - countl_zero(x));
 }
 
 template <Impl::StandardUnsignedInteger T>
 KOKKOS_FUNCTION constexpr int bit_width(T x) noexcept {
   if (x == 0) return 0;
-  using ::Kokkos::Experimental::digits_v;
+  using ::Kokkos::digits_v;
   return digits_v<T> - countl_zero(x);
 }
 //</editor-fold>
@@ -384,7 +402,7 @@ KOKKOS_FUNCTION constexpr int bit_width(T x) noexcept {
 //<editor-fold desc="[bit.rotate], rotating">
 template <Impl::StandardUnsignedInteger T>
 [[nodiscard]] KOKKOS_FUNCTION constexpr T rotl(T x, int s) noexcept {
-  using Experimental::digits_v;
+  using ::Kokkos::digits_v;
   constexpr auto dig = digits_v<T>;
   int const rem      = s % dig;
   if (rem == 0) return x;
@@ -394,7 +412,7 @@ template <Impl::StandardUnsignedInteger T>
 
 template <Impl::StandardUnsignedInteger T>
 [[nodiscard]] KOKKOS_FUNCTION constexpr T rotr(T x, int s) noexcept {
-  using Experimental::digits_v;
+  using ::Kokkos::digits_v;
   constexpr auto dig = digits_v<T>;
   int const rem      = s % dig;
   if (rem == 0) return x;
diff --git a/lib/kokkos/core/src/Kokkos_Clamp.hpp b/lib/kokkos/core/src/Kokkos_Clamp.hpp
index a2b9d4ac4ff..c163dd5c170 100644
--- a/lib/kokkos/core/src/Kokkos_Clamp.hpp
+++ b/lib/kokkos/core/src/Kokkos_Clamp.hpp
@@ -4,6 +4,7 @@
 #ifndef KOKKOS_CLAMP_HPP
 #define KOKKOS_CLAMP_HPP
 
+#include <Kokkos_Assert.hpp>
 #include <Kokkos_Macros.hpp>
 
 namespace Kokkos {
diff --git a/lib/kokkos/core/src/Kokkos_Complex.hpp b/lib/kokkos/core/src/Kokkos_Complex.hpp
index 85c57c506b3..ff9073751bb 100644
--- a/lib/kokkos/core/src/Kokkos_Complex.hpp
+++ b/lib/kokkos/core/src/Kokkos_Complex.hpp
@@ -251,10 +251,12 @@ class
 // the C++26 working draft on 2023-11)
 
 template <typename RealType>
+// NOLINTNEXTLINE(bugprone-std-namespace-modification)
 struct std::tuple_size<Kokkos::complex<RealType>>
     : std::integral_constant<size_t, 2> {};
 
 template <size_t I, typename RealType>
+// NOLINTNEXTLINE(bugprone-std-namespace-modification)
 struct std::tuple_element<I, Kokkos::complex<RealType>> {
   static_assert(I < 2);
   using type = RealType;
diff --git a/lib/kokkos/core/src/Kokkos_Concepts.hpp b/lib/kokkos/core/src/Kokkos_Concepts.hpp
index f1380561d53..207febea32f 100644
--- a/lib/kokkos/core/src/Kokkos_Concepts.hpp
+++ b/lib/kokkos/core/src/Kokkos_Concepts.hpp
@@ -320,11 +320,6 @@ struct MemorySpaceAccess {
    *         DstExecSpace can access SrcMemorySpace.
    */
   enum { accessible = assignable };
-
-  /**\brief  Does a DeepCopy capability exist
-   *         to DstMemorySpace from SrcMemorySpace
-   */
-  enum { deepcopy = assignable };
 };
 
 }  // namespace Impl
@@ -392,7 +387,16 @@ struct SpaceAccessibility {
   };
 
   /**\brief  Can deep copy to AccessSpace::memory_Space from MemorySpace ?  */
-  enum { deepcopy = mem_access::deepcopy };
+#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_5
+  enum KOKKOS_DEPRECATED {
+    deepcopy = !std::is_same_v<
+                   typename MemorySpace::execution_space::scratch_memory_space,
+                   MemorySpace> &&
+               !std::is_same_v<
+                   typename AccessSpace::execution_space::scratch_memory_space,
+                   typename AccessSpace::memory_space>
+  };
+#endif
 
   // What intercessory space for AccessSpace::execution_space
   // to be able to access MemorySpace?
diff --git a/lib/kokkos/core/src/Kokkos_CopyViews.hpp b/lib/kokkos/core/src/Kokkos_CopyViews.hpp
index c2014814e58..8f5c8130d1a 100644
--- a/lib/kokkos/core/src/Kokkos_CopyViews.hpp
+++ b/lib/kokkos/core/src/Kokkos_CopyViews.hpp
@@ -35,6 +35,25 @@ struct ViewFillLayoutSelector<Kokkos::LayoutRight> {
   static const Kokkos::Iterate iterate = Kokkos::Iterate::Right;
 };
 
+template <class DstView, class SrcView, size_t... I>
+KOKKOS_INLINE_FUNCTION constexpr bool check_equal_extents(
+    const DstView& dst, const SrcView& src, std::index_sequence<I...>) {
+  return ((dst.extent(I) == src.extent(I)) && ...);
+}
+
+template <class ViewType, size_t... I>
+void append_view_extents(std::string& message, const ViewType& view,
+                         std::index_sequence<I...>) {
+  ((message += (I == 0 ? "" : ","), message += std::to_string(view.extent(I))),
+   ...);
+}
+
+template <class DstView, class SrcView, size_t... I>
+KOKKOS_INLINE_FUNCTION constexpr bool view_equal_strides(
+    const DstView& dst, const SrcView& src, std::index_sequence<I...>) {
+  return ((dst.stride(I) == src.stride(I)) && ...);
+}
+
 }  // namespace Impl
 }  // namespace Kokkos
 
@@ -692,6 +711,7 @@ void view_copy(const DstType& dst, const SrcType& src) {
   // Figure out iteration order in case we need it
   Kokkos::Iterate iterate = get_iteration_order(dst);
 
+  // NOLINTNEXTLINE(bugprone-branch-clone)
   if ((dst.span() >= size_t(std::numeric_limits<int>::max())) ||
       (src.span() >= size_t(std::numeric_limits<int>::max()))) {
     if (iterate == Kokkos::Iterate::Right)
@@ -902,6 +922,17 @@ inline std::enable_if_t<
 contiguous_fill_or_memset(
     const ExecutionSpace& exec_space, const View<DT, DP...>& dst,
     typename ViewTraits<DT, DP...>::const_value_type& value) {
+  // We allow user on an AMD APU with unified memory to `malloc` and wrap that
+  // in an unmanaged SharedSpace view. In ROCm <= 7.2.0 (and possibly later),
+  // hipMemsetAsync on a host-allocated pointer returns an hipErrorInvalidValue
+  // error, but accessing the data via a GPU kernel works as long as xnack is
+  // present and enabled (HSA_XNACK=1)
+#if defined(KOKKOS_IMPL_HIP_UNIFIED_MEMORY)
+  if constexpr (std::is_same_v<ExecutionSpace, Kokkos::HIP>) {
+    contiguous_fill(exec_space, dst, value);
+    return;
+  }
+#endif
   if (has_all_zero_bits(value))
     ZeroMemset(exec_space, dst.data(),
                dst.size() * sizeof(typename ViewTraits<DT, DP...>::value_type));
@@ -1002,6 +1033,7 @@ inline void deep_copy(
       std::conditional_t<ViewType::rank == 0,
                          typename ViewType::uniform_runtime_type,
                          typename ViewType::uniform_runtime_nomemspace_type>;
+  // NOLINTNEXTLINE(bugprone-branch-clone)
   if (dst.span() > static_cast<size_t>(std::numeric_limits<int>::max())) {
     if (iterate == Kokkos::Iterate::Right)
       Kokkos::Impl::ViewFill<ViewTypeUniform, Kokkos::LayoutRight,
@@ -1074,6 +1106,18 @@ void deep_copy_rank0(ExecSpace exec_space, DstView dst, SrcView src) {
       Kokkos::RangePolicy<ExecSpace>(exec_space, 0, 1),
       KOKKOS_LAMBDA(int) { dst() = src(); });
 }
+
+// pass the addresses of the view objects
+inline void check_deep_copy_view_arguments_are_distinct(void const* dst,
+                                                        void const* src) {
+  if (dst != src) return;
+
+#ifndef KOKKOS_ENABLE_DEPRECATED_CODE_5
+  abort(
+      "Kokkos ERROR: deep_copy() source and destination View arguments "
+      "are identical\n");
+#endif
+}
 }  // namespace Impl
 
 template <class DT, class... DP, class ST, class... SP>
@@ -1084,6 +1128,9 @@ inline void deep_copy(
          std::is_void_v<typename ViewTraits<ST, SP...>::specialize> &&
          (unsigned(ViewTraits<DT, DP...>::rank) == unsigned(0) &&
           unsigned(ViewTraits<ST, SP...>::rank) == unsigned(0)))>* = nullptr) {
+  Impl::check_deep_copy_view_arguments_are_distinct(std::addressof(dst),
+                                                    std::addressof(src));
+
   using dst_type = View<DT, DP...>;
   using src_type = View<ST, SP...>;
 
@@ -1159,6 +1206,9 @@ inline void deep_copy(
          std::is_void_v<typename ViewTraits<ST, SP...>::specialize> &&
          (unsigned(ViewTraits<DT, DP...>::rank) != 0 ||
           unsigned(ViewTraits<ST, SP...>::rank) != 0))>* = nullptr) {
+  Impl::check_deep_copy_view_arguments_are_distinct(std::addressof(dst),
+                                                    std::addressof(src));
+
   using dst_type         = View<DT, DP...>;
   using src_type         = View<ST, SP...>;
   using dst_memory_space = typename dst_type::memory_space;
@@ -1184,28 +1234,20 @@ inline void deep_copy(
 
   if (dst.data() == nullptr || src.data() == nullptr) {
     // throw if dimension mismatch
-    if ((src.extent(0) != dst.extent(0)) || (src.extent(1) != dst.extent(1)) ||
-        (src.extent(2) != dst.extent(2)) || (src.extent(3) != dst.extent(3)) ||
-        (src.extent(4) != dst.extent(4)) || (src.extent(5) != dst.extent(5)) ||
-        (src.extent(6) != dst.extent(6)) || (src.extent(7) != dst.extent(7))) {
+    if (!Kokkos::Impl::check_equal_extents(
+            dst, src, std::make_index_sequence<dst_type::rank()>{})) {
       std::string message(
           "Deprecation Error: Kokkos::deep_copy extents of views don't "
           "match: ");
       message += dst.label();
       message += "(";
-      message += std::to_string(dst.extent(0));
-      for (size_t r = 1; r < dst_type::rank; r++) {
-        message += ",";
-        message += std::to_string(dst.extent(r));
-      }
+      Kokkos::Impl::append_view_extents(
+          message, dst, std::make_index_sequence<dst_type::rank()>{});
       message += ") ";
       message += src.label();
       message += "(";
-      message += std::to_string(src.extent(0));
-      for (size_t r = 1; r < src_type::rank; r++) {
-        message += ",";
-        message += std::to_string(src.extent(r));
-      }
+      Kokkos::Impl::append_view_extents(
+          message, src, std::make_index_sequence<src_type::rank()>{});
       message += ") ";
 
       Kokkos::Impl::throw_runtime_exception(message);
@@ -1263,27 +1305,19 @@ inline void deep_copy(
   }
 
   // Check for same extents
-  if ((src.extent(0) != dst.extent(0)) || (src.extent(1) != dst.extent(1)) ||
-      (src.extent(2) != dst.extent(2)) || (src.extent(3) != dst.extent(3)) ||
-      (src.extent(4) != dst.extent(4)) || (src.extent(5) != dst.extent(5)) ||
-      (src.extent(6) != dst.extent(6)) || (src.extent(7) != dst.extent(7))) {
+  if (!Kokkos::Impl::check_equal_extents(
+          dst, src, std::make_index_sequence<dst_type::rank()>{})) {
     std::string message(
         "Deprecation Error: Kokkos::deep_copy extents of views don't match: ");
     message += dst.label();
     message += "(";
-    message += std::to_string(dst.extent(0));
-    for (size_t r = 1; r < dst_type::rank; r++) {
-      message += ",";
-      message += std::to_string(dst.extent(r));
-    }
+    Kokkos::Impl::append_view_extents(
+        message, dst, std::make_index_sequence<dst_type::rank()>{});
     message += ") ";
     message += src.label();
     message += "(";
-    message += std::to_string(src.extent(0));
-    for (size_t r = 1; r < src_type::rank; r++) {
-      message += ",";
-      message += std::to_string(src.extent(r));
-    }
+    Kokkos::Impl::append_view_extents(
+        message, src, std::make_index_sequence<src_type::rank()>{});
     message += ") ";
 
     Kokkos::Impl::throw_runtime_exception(message);
@@ -1298,14 +1332,8 @@ inline void deep_copy(
                       typename src_type::array_layout> ||
        (dst_type::rank == 1 && src_type::rank == 1)) &&
       dst.span_is_contiguous() && src.span_is_contiguous() &&
-      ((dst_type::rank < 1) || (dst.stride(0) == src.stride(0))) &&
-      ((dst_type::rank < 2) || (dst.stride(1) == src.stride(1))) &&
-      ((dst_type::rank < 3) || (dst.stride(2) == src.stride(2))) &&
-      ((dst_type::rank < 4) || (dst.stride(3) == src.stride(3))) &&
-      ((dst_type::rank < 5) || (dst.stride(4) == src.stride(4))) &&
-      ((dst_type::rank < 6) || (dst.stride(5) == src.stride(5))) &&
-      ((dst_type::rank < 7) || (dst.stride(6) == src.stride(6))) &&
-      ((dst_type::rank < 8) || (dst.stride(7) == src.stride(7)))) {
+      Kokkos::Impl::view_equal_strides(
+          dst, src, std::make_index_sequence<dst_type::rank()>{})) {
 #ifndef KOKKOS_ENABLE_IMPL_VIEW_LEGACY
     const size_t nbytes = allocation_size_from_mapping_and_accessor(
                               src.mapping(), src.accessor()) *
@@ -2206,6 +2234,7 @@ inline void deep_copy(
         std::conditional_t<ViewType::rank == 0,
                            typename ViewType::uniform_runtime_type,
                            typename ViewType::uniform_runtime_nomemspace_type>;
+    // NOLINTNEXTLINE(bugprone-branch-clone)
     if (dst.span() > static_cast<size_t>(std::numeric_limits<int32_t>::max())) {
       if (iterate == Kokkos::Iterate::Right)
         Kokkos::Impl::ViewFill<ViewTypeUniform, Kokkos::LayoutRight, ExecSpace,
@@ -2325,6 +2354,9 @@ inline void deep_copy(
          std::is_void_v<typename ViewTraits<ST, SP...>::specialize> &&
          (unsigned(ViewTraits<DT, DP...>::rank) == unsigned(0) &&
           unsigned(ViewTraits<ST, SP...>::rank) == unsigned(0)))>* = nullptr) {
+  Impl::check_deep_copy_view_arguments_are_distinct(std::addressof(dst),
+                                                    std::addressof(src));
+
   using src_traits = ViewTraits<ST, SP...>;
   using dst_traits = ViewTraits<DT, DP...>;
 
@@ -2383,6 +2415,9 @@ inline void deep_copy(
          std::is_void_v<typename ViewTraits<ST, SP...>::specialize> &&
          (unsigned(ViewTraits<DT, DP...>::rank) != 0 ||
           unsigned(ViewTraits<ST, SP...>::rank) != 0))>* = nullptr) {
+  Impl::check_deep_copy_view_arguments_are_distinct(std::addressof(dst),
+                                                    std::addressof(src));
+
   using dst_type = View<DT, DP...>;
   using src_type = View<ST, SP...>;
 
@@ -2418,28 +2453,20 @@ inline void deep_copy(
       ((std::ptrdiff_t(dst_start) == std::ptrdiff_t(src_start)) &&
        (std::ptrdiff_t(dst_end) == std::ptrdiff_t(src_end)))) {
     // throw if dimension mismatch
-    if ((src.extent(0) != dst.extent(0)) || (src.extent(1) != dst.extent(1)) ||
-        (src.extent(2) != dst.extent(2)) || (src.extent(3) != dst.extent(3)) ||
-        (src.extent(4) != dst.extent(4)) || (src.extent(5) != dst.extent(5)) ||
-        (src.extent(6) != dst.extent(6)) || (src.extent(7) != dst.extent(7))) {
+    if (!Kokkos::Impl::check_equal_extents(
+            dst, src, std::make_index_sequence<dst_type::rank()>{})) {
       std::string message(
           "Deprecation Error: Kokkos::deep_copy extents of views don't "
           "match: ");
       message += dst.label();
       message += "(";
-      message += std::to_string(dst.extent(0));
-      for (size_t r = 1; r < dst_type::rank; r++) {
-        message += ",";
-        message += std::to_string(dst.extent(r));
-      }
+      Kokkos::Impl::append_view_extents(
+          message, dst, std::make_index_sequence<dst_type::rank()>{});
       message += ") ";
       message += src.label();
       message += "(";
-      message += std::to_string(src.extent(0));
-      for (size_t r = 1; r < src_type::rank; r++) {
-        message += ",";
-        message += std::to_string(src.extent(r));
-      }
+      Kokkos::Impl::append_view_extents(
+          message, src, std::make_index_sequence<src_type::rank()>{});
       message += ") ";
 
       Kokkos::Impl::throw_runtime_exception(message);
@@ -2471,27 +2498,19 @@ inline void deep_copy(
   }
 
   // Check for same extents
-  if ((src.extent(0) != dst.extent(0)) || (src.extent(1) != dst.extent(1)) ||
-      (src.extent(2) != dst.extent(2)) || (src.extent(3) != dst.extent(3)) ||
-      (src.extent(4) != dst.extent(4)) || (src.extent(5) != dst.extent(5)) ||
-      (src.extent(6) != dst.extent(6)) || (src.extent(7) != dst.extent(7))) {
+  if (!Kokkos::Impl::check_equal_extents(
+          dst, src, std::make_index_sequence<dst_type::rank()>{})) {
     std::string message(
         "Deprecation Error: Kokkos::deep_copy extents of views don't match: ");
     message += dst.label();
     message += "(";
-    message += std::to_string(dst.extent(0));
-    for (size_t r = 1; r < dst_type::rank; r++) {
-      message += ",";
-      message += std::to_string(dst.extent(r));
-    }
+    Kokkos::Impl::append_view_extents(
+        message, dst, std::make_index_sequence<dst_type::rank()>{});
     message += ") ";
     message += src.label();
     message += "(";
-    message += std::to_string(src.extent(0));
-    for (size_t r = 1; r < src_type::rank; r++) {
-      message += ",";
-      message += std::to_string(src.extent(r));
-    }
+    Kokkos::Impl::append_view_extents(
+        message, src, std::make_index_sequence<src_type::rank()>{});
     message += ") ";
 
     Kokkos::Impl::throw_runtime_exception(message);
@@ -2506,14 +2525,8 @@ inline void deep_copy(
                       typename src_type::array_layout> ||
        (dst_type::rank == 1 && src_type::rank == 1)) &&
       dst.span_is_contiguous() && src.span_is_contiguous() &&
-      ((dst_type::rank < 1) || (dst.stride(0) == src.stride(0))) &&
-      ((dst_type::rank < 2) || (dst.stride(1) == src.stride(1))) &&
-      ((dst_type::rank < 3) || (dst.stride(2) == src.stride(2))) &&
-      ((dst_type::rank < 4) || (dst.stride(3) == src.stride(3))) &&
-      ((dst_type::rank < 5) || (dst.stride(4) == src.stride(4))) &&
-      ((dst_type::rank < 6) || (dst.stride(5) == src.stride(5))) &&
-      ((dst_type::rank < 7) || (dst.stride(6) == src.stride(6))) &&
-      ((dst_type::rank < 8) || (dst.stride(7) == src.stride(7)))) {
+      Kokkos::Impl::view_equal_strides(
+          dst, src, std::make_index_sequence<dst_type::rank()>{})) {
     const size_t nbytes = sizeof(typename dst_type::value_type) * dst.span();
     if ((void*)dst.data() != (void*)src.data() && 0 < nbytes) {
       Kokkos::Impl::DeepCopy<dst_memory_space, src_memory_space, ExecSpace>(
@@ -2567,11 +2580,14 @@ namespace Impl {
 template <typename ViewType>
 bool size_mismatch(const ViewType& view, unsigned int max_extent,
                    const size_t new_extents[8]) {
-  for (unsigned int dim = 0; dim < max_extent; ++dim)
+  constexpr unsigned int rank       = ViewType::rank();
+  const unsigned int checked_extent = rank < max_extent ? rank : max_extent;
+
+  for (unsigned int dim = 0; dim < checked_extent; ++dim)
     if (new_extents[dim] != view.extent(dim)) {
       return true;
     }
-  for (unsigned int dim = max_extent; dim < 8; ++dim)
+  for (unsigned int dim = checked_extent; dim < 8; ++dim)
     if (new_extents[dim] != KOKKOS_IMPL_CTOR_DEFAULT_ARG) {
       return true;
     }
@@ -2709,8 +2725,7 @@ resize(Kokkos::View<T, P...>& v, const size_t n0 = KOKKOS_IMPL_CTOR_DEFAULT_ARG,
 
 template <class I, class T, class... P>
 inline std::enable_if_t<
-    (Impl::is_view_ctor_property<I>::value ||
-     Kokkos::is_execution_space<I>::value) &&
+    Impl::is_view_ctor_property<I>::value &&
     (std::is_same_v<typename Kokkos::View<T, P...>::array_layout,
                     Kokkos::LayoutLeft> ||
      std::is_same_v<typename Kokkos::View<T, P...>::array_layout,
@@ -2822,17 +2837,10 @@ inline void resize(const Impl::ViewCtorProp<ViewCtorArgs...>& arg_prop,
 }
 
 template <class I, class T, class... P>
-inline std::enable_if_t<Impl::is_view_ctor_property<I>::value ||
-                        Kokkos::is_execution_space<I>::value>
-resize(const I& arg_prop, Kokkos::View<T, P...>& v,
-       const typename Kokkos::View<T, P...>::array_layout& layout) {
-  impl_resize(arg_prop, v, layout);
-}
-
-template <class ExecutionSpace, class T, class... P>
-inline void resize(const ExecutionSpace& exec_space, Kokkos::View<T, P...>& v,
-                   const typename Kokkos::View<T, P...>::array_layout& layout) {
-  impl_resize(Impl::ViewCtorProp<>(), exec_space, v, layout);
+inline std::enable_if_t<Impl::is_view_ctor_property<I>::value> resize(
+    const I& arg_prop, Kokkos::View<T, P...>& v,
+    const typename Kokkos::View<T, P...>::array_layout& layout) {
+  impl_resize(Kokkos::view_alloc(arg_prop), v, layout);
 }
 
 template <class T, class... P>
@@ -3052,6 +3060,7 @@ namespace Kokkos {
 namespace Impl {
 
 // Deduce Mirror Types
+// Variant for classic View template argument style
 template <class Space, class T, class... P>
 struct MirrorViewType {
   // The incoming view_type
@@ -3063,7 +3072,7 @@ struct MirrorViewType {
       std::is_same_v<memory_space, typename src_view_type::memory_space>;
   // The array_layout
   using array_layout = typename src_view_type::array_layout;
-  // The data type (we probably want it non-const since otherwise we can't even
+  // The data type (we want it non-const since otherwise we can't even
   // deep_copy to it.
   using data_type = typename src_view_type::non_const_data_type;
   // The destination view type if it is not the same memory space
@@ -3074,6 +3083,36 @@ struct MirrorViewType {
       std::conditional_t<is_same_memspace, src_view_type, dest_view_type>;
 };
 
+#ifdef KOKKOS_ENABLE_IMPL_MDSPAN
+// Specialization for Views with mdspan style template arguments
+template <class Space, class T, class IndexType, size_t... Extents, class... P>
+struct MirrorViewType<Space, T, Kokkos::extents<IndexType, Extents...>, P...> {
+  using extents_type = Kokkos::extents<IndexType, Extents...>;
+  // The incoming view_type
+  using src_view_type = typename Kokkos::View<T, extents_type, P...>;
+  // The memory space for the mirror view
+  using memory_space = typename Space::memory_space;
+  // Check whether it is the same memory space
+  static constexpr bool is_same_memspace =
+      std::is_same_v<memory_space, typename src_view_type::memory_space>;
+  // The array_layout
+  using layout_type = typename src_view_type::layout_type;
+  // The element type (we want it non-const since otherwise we can't even
+  // deep_copy to it.
+  using element_type =
+      std::remove_const_t<typename src_view_type::element_type>;
+  // The destination view type if it is not the same memory space
+  using dest_view_type =
+      Kokkos::View<element_type, extents_type, layout_type,
+                   Kokkos::Experimental::Accessor<element_type, memory_space,
+                                                  Kokkos::MemoryTraits<>>>;
+  // If it is the same memory_space return the existsing view_type
+  // This will also keep the unmanaged trait if necessary
+  using view_type =
+      std::conditional_t<is_same_memspace, src_view_type, dest_view_type>;
+};
+#endif
+
 // collection of static asserts for create_mirror and create_mirror_view
 template <class... ViewCtorArgs>
 void check_view_ctor_args_create_mirror() {
@@ -3120,7 +3159,10 @@ inline auto create_mirror(const Kokkos::View<T, P...>& src,
     if constexpr (std::is_constructible_v<
                       typename dst_type::accessor_type,
                       typename Kokkos::View<T, P...>::accessor_type>)
-      return dst_type(prop_copy, src.mapping(), src.accessor());
+      return dst_type(
+          prop_copy,
+          static_cast<typename dst_type::mapping_type>(src.mapping()),
+          static_cast<typename dst_type::accessor_type>(src.accessor()));
     else
       return dst_type(prop_copy, src.layout());
 #else
@@ -3134,7 +3176,10 @@ inline auto create_mirror(const Kokkos::View<T, P...>& src,
     if constexpr (std::is_constructible_v<
                       typename dst_type::accessor_type,
                       typename Kokkos::View<T, P...>::accessor_type>)
-      return dst_type(prop_copy, src.mapping(), src.accessor());
+      return dst_type(
+          prop_copy,
+          static_cast<typename dst_type::mapping_type>(src.mapping()),
+          static_cast<typename dst_type::accessor_type>(src.accessor()));
     else
       return dst_type(prop_copy, src.layout());
 #else
@@ -3402,6 +3447,12 @@ create_mirror_view_and_copy(
       Kokkos::view_alloc(typename Space::memory_space{}, name), src);
 }
 
+template <class T, class... P>
+auto create_mirror_view_and_copy(const Kokkos::View<T, P...>& src) {
+  return create_mirror_view_and_copy(
+      typename Kokkos::View<T, P...>::host_mirror_type::memory_space{}, src);
+}
+
 } /* namespace Kokkos */
 
 //----------------------------------------------------------------------------
diff --git a/lib/kokkos/core/src/Kokkos_Core.cppm b/lib/kokkos/core/src/Kokkos_Core.cppm
index 794c39a8be0..0b7b6ae0351 100644
--- a/lib/kokkos/core/src/Kokkos_Core.cppm
+++ b/lib/kokkos/core/src/Kokkos_Core.cppm
@@ -128,6 +128,7 @@ export {
   using ::Kokkos::ViewTraits;
   using ::Kokkos::WithoutInitializing;
   namespace Experimental {
+  using ::Kokkos::Experimental::Accessor;
   using ::Kokkos::Experimental::AppendExtent;
   using ::Kokkos::Experimental::Extents;
   using ::Kokkos::Experimental::is_hooks_policy;
@@ -138,6 +139,15 @@ export {
   using ::Kokkos::Experimental::SubscribableViewHooks;
   }  // namespace Experimental
 
+  // View iterators (Kokkos_Iterator.hpp)
+  namespace Experimental {
+  using ::Kokkos::Experimental::begin;
+  using ::Kokkos::Experimental::cbegin;
+  using ::Kokkos::Experimental::cend;
+  using ::Kokkos::Experimental::distance;
+  using ::Kokkos::Experimental::end;
+  }  // namespace Experimental
+
   // execution policies
   using ::Kokkos::AUTO;
   using ::Kokkos::AUTO_t;
@@ -237,6 +247,9 @@ export {
   using ::Kokkos::real;
   using ::Kokkos::tie;
   using ::Kokkos::to_array;
+  namespace Experimental {
+  using ::Kokkos::Experimental::BadAlloc;
+  }  // namespace Experimental
 
   // reducers
   using ::Kokkos::BAnd;
@@ -316,7 +329,41 @@ export {
   using ::Kokkos::rotr;
 
   // numeric limits
-  namespace Experimental {
+  using ::Kokkos::denorm_min;
+  using ::Kokkos::denorm_min_v;
+  using ::Kokkos::digits;
+  using ::Kokkos::digits10;
+  using ::Kokkos::digits10_v;
+  using ::Kokkos::digits_v;
+  using ::Kokkos::epsilon;
+  using ::Kokkos::epsilon_v;
+  using ::Kokkos::finite_max;
+  using ::Kokkos::finite_max_v;
+  using ::Kokkos::finite_min;
+  using ::Kokkos::finite_min_v;
+  using ::Kokkos::infinity;
+  using ::Kokkos::infinity_v;
+  using ::Kokkos::max_digits10;
+  using ::Kokkos::max_digits10_v;
+  using ::Kokkos::max_exponent;
+  using ::Kokkos::max_exponent10;
+  using ::Kokkos::max_exponent10_v;
+  using ::Kokkos::max_exponent_v;
+  using ::Kokkos::min_exponent;
+  using ::Kokkos::min_exponent10;
+  using ::Kokkos::min_exponent10_v;
+  using ::Kokkos::min_exponent_v;
+  using ::Kokkos::norm_min;
+  using ::Kokkos::norm_min_v;
+  using ::Kokkos::quiet_NaN;
+  using ::Kokkos::quiet_NaN_v;
+  using ::Kokkos::radix;
+  using ::Kokkos::radix_v;
+  using ::Kokkos::round_error;
+  using ::Kokkos::round_error_v;
+  using ::Kokkos::signaling_NaN;
+  using ::Kokkos::signaling_NaN_v;
+  namespace Experimental {  // for backward compatibility
   using ::Kokkos::Experimental::denorm_min;
   using ::Kokkos::Experimental::denorm_min_v;
   using ::Kokkos::Experimental::digits;
diff --git a/lib/kokkos/core/src/Kokkos_Core.hpp b/lib/kokkos/core/src/Kokkos_Core.hpp
index ff9ce95b1d4..a9cc9d116ed 100644
--- a/lib/kokkos/core/src/Kokkos_Core.hpp
+++ b/lib/kokkos/core/src/Kokkos_Core.hpp
@@ -45,6 +45,7 @@
 #include <Kokkos_MemoryPool.hpp>
 #include <Kokkos_Array.hpp>
 #include <Kokkos_View.hpp>
+#include <Kokkos_Iterator.hpp>
 #include <Kokkos_Vectorization.hpp>
 #include <Kokkos_Atomic.hpp>
 #include <Kokkos_hwloc.hpp>
diff --git a/lib/kokkos/core/src/Kokkos_Core_Impl.cppm b/lib/kokkos/core/src/Kokkos_Core_Impl.cppm
index 2bb041c6277..6c38a727eba 100644
--- a/lib/kokkos/core/src/Kokkos_Core_Impl.cppm
+++ b/lib/kokkos/core/src/Kokkos_Core_Impl.cppm
@@ -36,6 +36,7 @@ export {
   using ::Kokkos::Impl::CheckedRelaxedAtomicAccessor;
   using ::Kokkos::Impl::choose_create_mirror;
   using ::Kokkos::Impl::CommonSubview;
+  using ::Kokkos::Impl::convert_to_kokkos_pair_if_std_pair;
   using ::Kokkos::Impl::DataTypeFromExtents;
   using ::Kokkos::Impl::DeepCopy;
   using ::Kokkos::Impl::ExtentsFromDataType;
@@ -45,7 +46,10 @@ export {
   using ::Kokkos::Impl::is_view_ctor_property;
   using ::Kokkos::Impl::is_view_label;
   using ::Kokkos::Impl::LabelTag;
+  using ::Kokkos::Impl::LayoutFromArrayLayout;
   using ::Kokkos::Impl::MDSpanViewTraits;
+  using ::Kokkos::Impl::MemoryTraitsFromAccessor;
+  using ::Kokkos::Impl::MirrorViewType;
   using ::Kokkos::Impl::ParseViewExtents;
   using ::Kokkos::Impl::rank_dynamic;
   using ::Kokkos::Impl::RankDataType;
@@ -59,6 +63,7 @@ export {
   using ::Kokkos::Impl::SpaceAwareAccessor;
   using ::Kokkos::Impl::SubviewExtents;
   using ::Kokkos::Impl::SubviewLegalArgsCompileTime;
+  using ::Kokkos::Impl::transform_kokkos_slice_to_mdspan_slice;
   using ::Kokkos::Impl::ViewArguments;
   using ::Kokkos::Impl::ViewArrayAnalysis;
   using ::Kokkos::Impl::ViewCopy;
@@ -74,6 +79,20 @@ export {
   using ::Kokkos::Impl::WithoutInitializing_t;
   }  // namespace Impl
 
+  // Kokkos view iterators
+  namespace Experimental {
+  namespace Impl {
+  using ::Kokkos::Experimental::Impl::are_iterators;
+  using ::Kokkos::Experimental::Impl::are_iterators_v;
+  using ::Kokkos::Experimental::Impl::are_random_access_iterators;
+  using ::Kokkos::Experimental::Impl::are_random_access_iterators_v;
+  using ::Kokkos::Experimental::Impl::is_iterable_view;
+  using ::Kokkos::Experimental::Impl::is_iterator;
+  using ::Kokkos::Experimental::Impl::is_iterator_v;
+  using ::Kokkos::Experimental::Impl::RandomAccessIterator;
+  }  // namespace Impl
+  }  // namespace Experimental
+
   // execution policies
   namespace Impl {
   using ::Kokkos::Impl::ParallelConstructName;
diff --git a/lib/kokkos/core/src/Kokkos_Core_fwd.hpp b/lib/kokkos/core/src/Kokkos_Core_fwd.hpp
index 12eeb4005d0..8a301aa09c9 100644
--- a/lib/kokkos/core/src/Kokkos_Core_fwd.hpp
+++ b/lib/kokkos/core/src/Kokkos_Core_fwd.hpp
@@ -92,6 +92,9 @@ using DefaultExecutionSpace KOKKOS_IMPL_DEFAULT_EXEC_SPACE_ANNOTATION = SYCL;
 #elif defined(KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_OPENACC)
 using DefaultExecutionSpace KOKKOS_IMPL_DEFAULT_EXEC_SPACE_ANNOTATION =
     Experimental::OpenACC;
+#elif defined(KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_NEXTSILICON)
+using DefaultExecutionSpace KOKKOS_IMPL_DEFAULT_EXEC_SPACE_ANNOTATION =
+    Kokkos::Experimental::NextSilicon;
 #elif defined(KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_OPENMP)
 using DefaultExecutionSpace KOKKOS_IMPL_DEFAULT_EXEC_SPACE_ANNOTATION = OpenMP;
 #elif defined(KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_THREADS)
@@ -103,7 +106,7 @@ using DefaultExecutionSpace KOKKOS_IMPL_DEFAULT_EXEC_SPACE_ANNOTATION =
 using DefaultExecutionSpace KOKKOS_IMPL_DEFAULT_EXEC_SPACE_ANNOTATION = Serial;
 #else
 #error \
-    "At least one of the following execution spaces must be defined in order to use Kokkos: Kokkos::Cuda, Kokkos::HIP, Kokkos::SYCL, Kokkos::Experimental::OpenACC, Kokkos::OpenMP, Kokkos::Threads, Kokkos::Experimental::HPX, or Kokkos::Serial."
+    "At least one of the following execution spaces must be defined in order to use Kokkos: Kokkos::Cuda, Kokkos::HIP, Kokkos::SYCL, Kokkos::Experimental::OpenACC, Kokkos::Experimental::NextSilicon, Kokkos::OpenMP, Kokkos::Threads, Kokkos::Experimental::HPX, or Kokkos::Serial."
 #endif
 
 #if defined(KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_OPENMP)
@@ -143,11 +146,14 @@ using SharedSpace = CudaUVMSpace;
 using SharedSpace = HIPManagedSpace;
 #define KOKKOS_HAS_SHARED_SPACE
 #elif defined(KOKKOS_ENABLE_SYCL)
-using SharedSpace = SYCLSharedUSMSpace;
+using SharedSpace               = SYCLSharedUSMSpace;
+#define KOKKOS_HAS_SHARED_SPACE
+#elif defined(KOKKOS_ENABLE_NEXTSILICON)
+using SharedSpace = Experimental::NextSiliconSharedSpace;
 #define KOKKOS_HAS_SHARED_SPACE
 // if only host compile point to HostSpace
 #elif !defined(KOKKOS_ENABLE_OPENACC)
-using SharedSpace               = HostSpace;
+using SharedSpace = HostSpace;
 #define KOKKOS_HAS_SHARED_SPACE
 #endif
 
@@ -167,7 +173,7 @@ using SharedHostPinnedSpace = HIPHostPinnedSpace;
 #elif defined(KOKKOS_ENABLE_SYCL)
     using SharedHostPinnedSpace = SYCLHostUSMSpace;
 #define KOKKOS_HAS_SHARED_HOST_PINNED_SPACE
-#elif !defined(KOKKOS_ENABLE_OPENACC)
+#elif !defined(KOKKOS_ENABLE_OPENACC) && !defined(KOKKOS_ENABLE_NEXTSILICON)
     using SharedHostPinnedSpace = HostSpace;
 #define KOKKOS_HAS_SHARED_HOST_PINNED_SPACE
 #endif
diff --git a/lib/kokkos/core/src/Kokkos_ExecPolicy.hpp b/lib/kokkos/core/src/Kokkos_ExecPolicy.hpp
index d560d73728b..0eb65c53683 100644
--- a/lib/kokkos/core/src/Kokkos_ExecPolicy.hpp
+++ b/lib/kokkos/core/src/Kokkos_ExecPolicy.hpp
@@ -36,39 +36,27 @@ struct ChunkSize {
   explicit ChunkSize(int value_) : value(value_) {}
 };
 
+template <typename... Properties>
+class RangePolicy;
+
 namespace Impl {
 // Private tag that can be used to make a copy of another execution policy
 // and set the underlying execution space instance.
 // It does NOT perform any sanity check.
 // For now, it is used in Kokkos::Experimental::Graph.
 struct PolicyUpdate {};
-}  // namespace Impl
 
-/** \brief  Execution policy for work over a range of an integral type.
- *
- * Valid template argument options:
- *
- *  With a specified execution space:
- *    < ExecSpace , WorkTag , { IntConst | IntType } >
- *    < ExecSpace , WorkTag , void >
- *    < ExecSpace , { IntConst | IntType } , void >
- *    < ExecSpace , void , void >
- *
- *  With the default execution space:
- *    < WorkTag , { IntConst | IntType } , void >
- *    < WorkTag , void , void >
- *    < { IntConst | IntType } , void , void >
- *    < void , void , void >
- *
- *  IntType  is a fundamental integral type
- *  IntConst is an Impl::integral_constant< IntType , Blocking >
- *
- *  Blocking is the granularity of partitioning the range among threads.
- */
-template <class... Properties>
-class RangePolicy : public Impl::PolicyTraits<Properties...> {
+template <typename T, typename... Properties>
+class ImplRangePolicy;
+
+// Specialization of RangePolicy for defining work over a range of an integral
+// type, split up among all resources of an execution space.
+template <ExecutionSpace ExecSpace, class... Properties>
+class ImplRangePolicy<ExecSpace, Properties...>
+    : public Impl::PolicyTraits<Properties...> {
  public:
   using traits = Impl::PolicyTraits<Properties...>;
+  static_assert(std::same_as<typename traits::execution_type, ExecSpace>);
 
  private:
   typename traits::execution_space m_space;
@@ -77,12 +65,15 @@ class RangePolicy : public Impl::PolicyTraits<Properties...> {
   typename traits::index_type m_granularity;
   typename traits::index_type m_granularity_mask;
 
+  template <class T, class... OtherProperties>
+  friend class ImplRangePolicy;
+
   template <class... OtherProperties>
-  friend class RangePolicy;
+  friend class Kokkos::RangePolicy;
 
  public:
   //! Tag this class as an execution policy
-  using execution_policy = RangePolicy<Properties...>;
+  using execution_policy = Kokkos::RangePolicy<Properties...>;
   using member_type      = typename traits::index_type;
   using index_type       = typename traits::index_type;
 
@@ -92,6 +83,10 @@ class RangePolicy : public Impl::PolicyTraits<Properties...> {
   KOKKOS_INLINE_FUNCTION member_type begin() const { return m_begin; }
   KOKKOS_INLINE_FUNCTION member_type end() const { return m_end; }
 
+  KOKKOS_INLINE_FUNCTION member_type chunk_size() const {
+    return m_granularity;
+  }
+
   // TODO: find a better workaround for Clangs weird instantiation order
   // This thing is here because of an instantiation error, where the RangePolicy
   // is inserted into FunctorValue Traits, which tries decltype on the operator.
@@ -100,7 +95,7 @@ class RangePolicy : public Impl::PolicyTraits<Properties...> {
   void operator()(const int&) const {}
 
   template <class... OtherProperties>
-  RangePolicy(const RangePolicy<OtherProperties...>& p)
+  ImplRangePolicy(const ImplRangePolicy<OtherProperties...>& p)
       : traits(p),  // base class may contain data such as desired occupancy
         m_space(p.m_space),
         m_begin(p.m_begin),
@@ -108,7 +103,7 @@ class RangePolicy : public Impl::PolicyTraits<Properties...> {
         m_granularity(p.m_granularity),
         m_granularity_mask(p.m_granularity_mask) {}
 
-  inline RangePolicy()
+  inline ImplRangePolicy()
       : m_space(),
         m_begin(0),
         m_end(0),
@@ -120,34 +115,43 @@ class RangePolicy : public Impl::PolicyTraits<Properties...> {
             std::enable_if_t<(std::is_convertible_v<IndexType1, member_type> &&
                               std::is_convertible_v<IndexType2, member_type>),
                              bool> = false>
-  inline RangePolicy(const IndexType1 work_begin, const IndexType2 work_end)
-      : RangePolicy(typename traits::execution_space(), work_begin, work_end) {}
+  ImplRangePolicy(const IndexType1 work_begin, const IndexType2 work_end)
+      : m_space(typename traits::execution_space()),
+        m_begin(work_begin),
+        m_end(work_end),
+        m_granularity(0),
+        m_granularity_mask(0) {
+    check_conversion_safety(work_begin);
+    check_conversion_safety(work_end);
+    check_bounds_validity();
+    impl_set_auto_chunk_size();
+  }
 
   /** \brief  Total range */
   template <typename IndexType1, typename IndexType2,
             std::enable_if_t<(std::is_convertible_v<IndexType1, member_type> &&
                               std::is_convertible_v<IndexType2, member_type>),
                              bool> = false>
-  inline RangePolicy(const typename traits::execution_space& work_space,
-                     const IndexType1 work_begin, const IndexType2 work_end)
+  KOKKOS_FUNCTION ImplRangePolicy(
+      const typename traits::execution_space& work_space,
+      const IndexType1 work_begin, const IndexType2 work_end)
       : m_space(work_space),
         m_begin(work_begin),
         m_end(work_end),
         m_granularity(0),
         m_granularity_mask(0) {
-    check_conversion_safety(work_begin);
-    check_conversion_safety(work_end);
-    check_bounds_validity();
-    set_auto_chunk_size();
+    KOKKOS_IF_ON_HOST(check_conversion_safety(work_begin);
+                      check_conversion_safety(work_end);
+                      check_bounds_validity(); impl_set_auto_chunk_size();)
   }
 
   template <typename IndexType1, typename IndexType2,
             std::enable_if_t<(std::is_convertible_v<IndexType1, member_type> &&
                               std::is_convertible_v<IndexType2, member_type>),
                              bool> = false>
-  RangePolicy(const typename traits::execution_space& work_space,
-              const IndexType1 work_begin, const IndexType2 work_end,
-              const ChunkSize chunk_size)
+  ImplRangePolicy(const typename traits::execution_space& work_space,
+                  const IndexType1 work_begin, const IndexType2 work_end,
+                  const ChunkSize chunk_size)
       : m_space(work_space),
         m_begin(work_begin),
         m_end(work_end),
@@ -156,7 +160,7 @@ class RangePolicy : public Impl::PolicyTraits<Properties...> {
     check_conversion_safety(work_begin);
     check_conversion_safety(work_end);
     check_bounds_validity();
-    set_chunk_size(chunk_size.value);
+    impl_set_chunk_size(chunk_size.value);
   }
 
   /** \brief  Total range */
@@ -164,31 +168,26 @@ class RangePolicy : public Impl::PolicyTraits<Properties...> {
             std::enable_if_t<(std::is_convertible_v<IndexType1, member_type> &&
                               std::is_convertible_v<IndexType2, member_type>),
                              bool> = false>
-  RangePolicy(const IndexType1 work_begin, const IndexType2 work_end,
-              const ChunkSize chunk_size)
-      : RangePolicy(typename traits::execution_space(), work_begin, work_end,
-                    chunk_size) {}
-
-  RangePolicy(const Impl::PolicyUpdate, const RangePolicy& other,
-              typename traits::execution_space space)
-      : RangePolicy(other) {
+  ImplRangePolicy(const IndexType1 work_begin, const IndexType2 work_end,
+                  const ChunkSize chunk_size)
+      : ImplRangePolicy(typename traits::execution_space(), work_begin,
+                        work_end, chunk_size) {}
+
+  ImplRangePolicy(const Impl::PolicyUpdate, const ImplRangePolicy& other,
+                  typename traits::execution_space space)
+      : ImplRangePolicy(other) {
     this->m_space = std::move(space);
   }
 
- public:
-  /** \brief return chunk_size */
-  inline member_type chunk_size() const { return m_granularity; }
-
+ private:
   /** \brief set chunk_size to a discrete value*/
-  inline RangePolicy& set_chunk_size(int chunk_size) {
+  inline void impl_set_chunk_size(int chunk_size) {
     m_granularity      = chunk_size;
     m_granularity_mask = m_granularity - 1;
-    return *this;
   }
 
- private:
   /** \brief finalize chunk_size if it was set to AUTO*/
-  inline void set_auto_chunk_size() {
+  inline void impl_set_auto_chunk_size() {
 #ifdef KOKKOS_ENABLE_SYCL
     if (std::is_same_v<typename traits::execution_space, Kokkos::SYCL>) {
       // chunk_size <=1 lets the compiler choose the workgroup size when
@@ -237,60 +236,51 @@ class RangePolicy : public Impl::PolicyTraits<Properties...> {
                         std::to_string(m_begin) +
                         ") is greater than the upper bound (" +
                         std::to_string(m_end) + ").\n";
-#ifndef KOKKOS_ENABLE_DEPRECATED_CODE_4
       Kokkos::abort(msg.c_str());
-#endif
-      m_begin = 0;
-      m_end   = 0;
-#ifdef KOKKOS_ENABLE_DEPRECATION_WARNINGS
-      Kokkos::Impl::log_warning(msg);
-#endif
     }
   }
 
-  // To be replaced with std::in_range (c++20)
+  // Arithmetic member_type and IndexType: signedness / numeric_limits checks.
+  // Always run the round-trip check below as well; for non-arithmetic IndexType
+  // only that line applies inside the is_convertible gate.
   template <typename IndexType>
   static void check_conversion_safety([[maybe_unused]] const IndexType bound) {
-    // Checking that the round-trip conversion preserves input index value
     if constexpr (std::is_convertible_v<member_type, IndexType>) {
-#if !defined(KOKKOS_ENABLE_DEPRECATED_CODE_4) || \
-    defined(KOKKOS_ENABLE_DEPRECATION_WARNINGS)
-      bool warn = false;
+      bool error = false;
 
       if constexpr (std::is_arithmetic_v<member_type> &&
-                    (std::is_signed_v<IndexType> !=
-                     std::is_signed_v<member_type>)) {
-        // check signed to unsigned
-        if constexpr (std::is_signed_v<IndexType>)
-          warn |= (bound < static_cast<IndexType>(
-                               std::numeric_limits<member_type>::min()));
-
-        // check unsigned to signed
-        if constexpr (std::is_signed_v<member_type>)
-          warn |= (bound > static_cast<IndexType>(
-                               std::numeric_limits<member_type>::max()));
+                    std::is_arithmetic_v<IndexType>) {
+        if constexpr (std::is_signed_v<IndexType> !=
+                      std::is_signed_v<member_type>) {
+          if constexpr (std::is_signed_v<IndexType>) error |= (bound < 0);
+          if constexpr (std::is_signed_v<member_type>) {
+            if constexpr (sizeof(member_type) <= sizeof(IndexType))
+              error |= (bound > static_cast<IndexType>(
+                                    std::numeric_limits<member_type>::max()));
+            else {
+              error |= (bound > std::numeric_limits<IndexType>::max());
+            }
+          }
+        }
       }
 
-      // check narrowing
-      warn |=
+      error |=
           (static_cast<IndexType>(static_cast<member_type>(bound)) != bound);
 
-      if (warn) {
+      if (error) {
+        std::string bound_to_text = []<typename T>(const T& b) {
+          if constexpr (std::is_arithmetic_v<T>)
+            return std::to_string(b);
+          else
+            return std::to_string(static_cast<member_type>(b));
+        }(bound);
         std::string msg =
             "Kokkos::RangePolicy bound type error: an unsafe implicit "
             "conversion is performed on a bound (" +
-            std::to_string(bound) +
-            "), which may not preserve its original value.\n";
+            bound_to_text + "), which may not preserve its original value.\n";
 
-#ifndef KOKKOS_ENABLE_DEPRECATED_CODE_4
         Kokkos::abort(msg.c_str());
-#endif
-
-#ifdef KOKKOS_ENABLE_DEPRECATION_WARNINGS
-        Kokkos::Impl::log_warning(msg);
-#endif
       }
-#endif
     }
   }
 
@@ -300,8 +290,10 @@ class RangePolicy : public Impl::PolicyTraits<Properties...> {
    *  Typically used to partition a range over a group of threads.
    */
   struct WorkRange {
-    using work_tag    = typename RangePolicy<Properties...>::work_tag;
-    using member_type = typename RangePolicy<Properties...>::member_type;
+    using work_tag =
+        typename ImplRangePolicy<ExecSpace, Properties...>::traits::work_tag;
+    using member_type =
+        typename ImplRangePolicy<ExecSpace, Properties...>::member_type;
 
     KOKKOS_INLINE_FUNCTION member_type begin() const { return m_begin; }
     KOKKOS_INLINE_FUNCTION member_type end() const { return m_end; }
@@ -311,7 +303,7 @@ class RangePolicy : public Impl::PolicyTraits<Properties...> {
      *  Typically used to partition a range over a group of threads.
      */
     KOKKOS_INLINE_FUNCTION
-    WorkRange(const RangePolicy& range, const int part_rank,
+    WorkRange(const ImplRangePolicy& range, const int part_rank,
               const int part_size)
         : m_begin(0), m_end(0) {
       if (part_size) {
@@ -335,21 +327,7 @@ class RangePolicy : public Impl::PolicyTraits<Properties...> {
   };
 };
 
-RangePolicy() -> RangePolicy<>;
-
-RangePolicy(int64_t, int64_t) -> RangePolicy<>;
-RangePolicy(int64_t, int64_t, ChunkSize const&) -> RangePolicy<>;
-
-RangePolicy(DefaultExecutionSpace const&, int64_t, int64_t) -> RangePolicy<>;
-RangePolicy(DefaultExecutionSpace const&, int64_t, int64_t, ChunkSize const&)
-    -> RangePolicy<>;
-
-template <typename ES, typename = std::enable_if_t<is_execution_space_v<ES>>>
-RangePolicy(ES const&, int64_t, int64_t) -> RangePolicy<ES>;
-
-template <typename ES, typename = std::enable_if_t<is_execution_space_v<ES>>>
-RangePolicy(ES const&, int64_t, int64_t, ChunkSize const&) -> RangePolicy<ES>;
-
+}  // namespace Impl
 }  // namespace Kokkos
 
 //----------------------------------------------------------------------------
@@ -867,50 +845,17 @@ struct TeamThreadRangeBoundariesStruct {
         member(arg_thread) {}
 };
 
-template <typename iType, class TeamMemberType>
-struct TeamVectorRangeBoundariesStruct {
- private:
-  KOKKOS_INLINE_FUNCTION static iType ibegin(const iType& arg_begin,
-                                             const iType& arg_end,
-                                             const iType& arg_rank,
-                                             const iType& arg_size) {
-    return arg_begin +
-           ((arg_end - arg_begin + arg_size - 1) / arg_size) * arg_rank;
-  }
-
-  KOKKOS_INLINE_FUNCTION static iType iend(const iType& arg_begin,
-                                           const iType& arg_end,
-                                           const iType& arg_rank,
-                                           const iType& arg_size) {
-    const iType end_ =
-        arg_begin +
-        ((arg_end - arg_begin + arg_size - 1) / arg_size) * (arg_rank + 1);
-    return end_ < arg_end ? end_ : arg_end;
-  }
-
- public:
-  using index_type = iType;
-  const iType start;
-  const iType end;
-  enum { increment = 1 };
-  const TeamMemberType& member;
-
-  KOKKOS_INLINE_FUNCTION
-  TeamVectorRangeBoundariesStruct(const TeamMemberType& arg_thread,
-                                  const iType& arg_count)
-      : start(ibegin(0, arg_count, arg_thread.team_rank(),
-                     arg_thread.team_size())),
-        end(iend(0, arg_count, arg_thread.team_rank(), arg_thread.team_size())),
-        member(arg_thread) {}
+// For some backends, vector length is required to be 1 (currently Serial, HPX
+// and Threads), so there is no need for a TeamVectorRangeBoundariesStruct
+// distinct from TeamThreadRangeBoundariesStruct for the base implementation.
+// Backends with non-trivial vector length are responsible for implementing
+// TeamVectorRangeBoundariesStruct for their specific TeamMemberType.
 
-  KOKKOS_INLINE_FUNCTION
-  TeamVectorRangeBoundariesStruct(const TeamMemberType& arg_thread,
-                                  const iType& arg_begin, const iType& arg_end)
-      : start(ibegin(arg_begin, arg_end, arg_thread.team_rank(),
-                     arg_thread.team_size())),
-        end(iend(arg_begin, arg_end, arg_thread.team_rank(),
-                 arg_thread.team_size())),
-        member(arg_thread) {}
+template <typename iType, class TeamMemberType>
+struct TeamVectorRangeBoundariesStruct
+    : public TeamThreadRangeBoundariesStruct<iType, TeamMemberType> {
+  using base_t = TeamThreadRangeBoundariesStruct<iType, TeamMemberType>;
+  using base_t::base_t;
 };
 
 template <typename iType, class TeamMemberType>
@@ -985,7 +930,7 @@ TeamThreadRange(const TeamMemberType&, const iType1& begin,
  */
 template <typename iType, class TeamMemberType, class _never_use_this_overload>
 KOKKOS_INLINE_FUNCTION_DELETED
-    Impl::TeamThreadRangeBoundariesStruct<iType, TeamMemberType>
+    Impl::TeamVectorRangeBoundariesStruct<iType, TeamMemberType>
     TeamVectorRange(const TeamMemberType&, const iType& count) = delete;
 
 /** \brief  Execution policy for parallel work over a threads within a team.
@@ -997,7 +942,7 @@ KOKKOS_INLINE_FUNCTION_DELETED
  */
 template <typename iType1, typename iType2, class TeamMemberType,
           class _never_use_this_overload>
-KOKKOS_INLINE_FUNCTION_DELETED Impl::TeamThreadRangeBoundariesStruct<
+KOKKOS_INLINE_FUNCTION_DELETED Impl::TeamVectorRangeBoundariesStruct<
     std::common_type_t<iType1, iType2>, TeamMemberType>
 TeamVectorRange(const TeamMemberType&, const iType1& begin,
                 const iType2& end) = delete;
@@ -1060,6 +1005,8 @@ struct TeamThreadMDRange;
 
 template <unsigned N, Iterate OuterDir, Iterate InnerDir, typename TeamHandle>
 struct TeamThreadMDRange<Rank<N, OuterDir, InnerDir>, TeamHandle> {
+  static_assert(N >= 2u, "Kokkos Error: TeamThreadMDRange requires rank >= 2");
+
   using NestLevelType  = int;
   using BoundaryType   = int;
   using TeamHandleType = TeamHandle;
@@ -1096,6 +1043,9 @@ struct ThreadVectorMDRange;
 
 template <unsigned N, Iterate OuterDir, Iterate InnerDir, typename TeamHandle>
 struct ThreadVectorMDRange<Rank<N, OuterDir, InnerDir>, TeamHandle> {
+  static_assert(N >= 2u,
+                "Kokkos Error: ThreadVectorMDRange requires rank >= 2");
+
   using NestLevelType  = int;
   using BoundaryType   = int;
   using TeamHandleType = TeamHandle;
@@ -1133,6 +1083,8 @@ struct TeamVectorMDRange;
 
 template <unsigned N, Iterate OuterDir, Iterate InnerDir, typename TeamHandle>
 struct TeamVectorMDRange<Rank<N, OuterDir, InnerDir>, TeamHandle> {
+  static_assert(N >= 2u, "Kokkos Error: TeamVectorMDRange requires rank >= 2");
+
   using NestLevelType  = int;
   using BoundaryType   = int;
   using TeamHandleType = TeamHandle;
@@ -1348,4 +1300,126 @@ struct PatternTagFromImplSpecialization<ParallelScan<Args...>>
 }  // end namespace Impl
 
 }  // namespace Kokkos
+
+namespace Kokkos {
+namespace Impl {
+
+// Specialization of RangePolicy for defining work over a range of an integral
+// type, split up among all resources of a thread team
+template <TeamHandle Handle, class... Properties>
+class ImplRangePolicy<Handle, Properties...>
+    : public Impl::TeamVectorRangeBoundariesStruct<
+          typename Impl::PolicyTraits<Properties...>::index_type, Handle> {
+  using base_t = typename Impl::TeamVectorRangeBoundariesStruct<
+      typename Impl::PolicyTraits<Properties...>::index_type, Handle>;
+
+ public:
+  using base_t::base_t;
+
+  using traits = typename Impl::PolicyTraits<Properties...>;
+  static_assert(std::same_as<typename traits::execution_type, Handle>);
+
+  using member_type = typename traits::index_type;
+  using index_type  = typename traits::index_type;
+
+  KOKKOS_INLINE_FUNCTION const typename traits::team_handle& space() const {
+    return static_cast<const base_t*>(this)->member;
+  }
+
+  KOKKOS_INLINE_FUNCTION member_type begin() const {
+    return static_cast<const base_t*>(this)->start;
+  }
+  KOKKOS_INLINE_FUNCTION member_type end() const {
+    return static_cast<const base_t*>(this)->end;
+  }
+
+  KOKKOS_INLINE_FUNCTION member_type chunk_size() const {
+    // Chunk size has no meaning currently in this specialization.
+    // Returning 1 to allow self-similar code using RangePolicy<ExecSpace> to
+    // query chunk_size.
+    return 1;
+  }
+};
+}  // namespace Impl
+
+/** \brief  Execution policy for work over a range of an integral type.
+ *
+ * RangePolicy has two partial specializations: RangePolicy<ExecSpace> and
+ * RangePolicy<TeamHandle>. The former parallelizes over all resources of an
+ * execution space, and the latter over all resources of a thread team.
+ *
+ * Valid template argument options:
+ *
+ *  With a specified execution space:
+ *    < ExecSpace , WorkTag , { IntConst | IntType } >
+ *    < ExecSpace , WorkTag , void >
+ *    < ExecSpace , { IntConst | IntType } , void >
+ *    < ExecSpace , void , void >
+ *
+ * With a specified team handle:
+ *    < TeamHandle , void >
+ *    < TeamHandle , IntType >
+ *
+ *  Without specifying an execution type, default behavior is using
+ * DefaultExecutionSpace with the following template arguments: < WorkTag , {
+ * IntConst | IntType } , void > < WorkTag , void , void > < { IntConst |
+ * IntType } , void , void > < void , void , void >
+ *
+ *  IntType  is a fundamental integral type
+ *  IntConst is an Impl::integral_constant< IntType , Blocking >
+ *
+ *  Blocking is the granularity of partitioning the range among threads.
+ */
+template <typename... Properties>
+class RangePolicy
+    : public Impl::ImplRangePolicy<
+          typename Impl::PolicyTraits<Properties...>::execution_type,
+          Properties...> {
+ public:
+  using execution_type =
+      typename Impl::PolicyTraits<Properties...>::execution_type;
+  using base_t = Impl::ImplRangePolicy<execution_type, Properties...>;
+  using base_t::base_t;
+
+  // Set chunk size and return the policy. For team handle specialization, this
+  // is a no-op.
+  KOKKOS_INLINE_FUNCTION RangePolicy& set_chunk_size(
+      [[maybe_unused]] int chunk_size) {
+    if constexpr (ExecutionSpace<execution_type>) {
+      KOKKOS_IF_ON_HOST(
+          static_cast<base_t*>(this)->impl_set_chunk_size(chunk_size);)
+    }
+    return *this;
+  }
+};
+
+namespace Impl {
+// Helper concept for capturing both exec space and team handle
+template <class ExecType>
+concept ExecutionTypeConcept = ExecutionSpace<ExecType> || TeamHandle<ExecType>;
+}  // namespace Impl
+
+// Deduction guide
+
+// Instances for the execution space specialization
+RangePolicy() -> RangePolicy<>;
+RangePolicy(int64_t, int64_t) -> RangePolicy<>;
+RangePolicy(int64_t, int64_t, ChunkSize const&) -> RangePolicy<>;
+RangePolicy(const DefaultExecutionSpace&, int64_t, int64_t, ChunkSize const&)
+    -> RangePolicy<DefaultExecutionSpace>;
+template <Impl::ExecutionTypeConcept Exec>
+RangePolicy(const Exec&, int64_t, int64_t, ChunkSize const&)
+    -> RangePolicy<Exec>;
+
+// Instances for both execution space and team handle specializations.
+// Must be callable on device.
+KOKKOS_DEDUCTION_GUIDE RangePolicy(const DefaultExecutionSpace&, int64_t,
+                                   int64_t)
+    -> RangePolicy<DefaultExecutionSpace>;
+template <Impl::ExecutionTypeConcept Exec>
+KOKKOS_DEDUCTION_GUIDE RangePolicy(const Exec&, int64_t, int64_t)
+    -> RangePolicy<Exec>;
+
+}  // namespace Kokkos
+
 #endif /* #define KOKKOS_EXECPOLICY_HPP */
diff --git a/lib/kokkos/core/src/Kokkos_Graph.hpp b/lib/kokkos/core/src/Kokkos_Graph.hpp
index 6c96184cf99..080c085aea5 100644
--- a/lib/kokkos/core/src/Kokkos_Graph.hpp
+++ b/lib/kokkos/core/src/Kokkos_Graph.hpp
@@ -37,7 +37,7 @@ struct [[nodiscard]] Graph {
 
   using execution_space = ExecutionSpace;
   using graph           = Graph;
-  using root_t          = GraphNodeRef<ExecutionSpace>;
+  using root_t          = GraphNodeRef<ExecutionSpace, GraphNodeRootTag>;
 
   // </editor-fold> end public member types }}}2
   //----------------------------------------------------------------------------
@@ -56,11 +56,10 @@ struct [[nodiscard]] Graph {
   //----------------------------------------------------------------------------
   // <editor-fold desc="private data members"> {{{2
 
-  using impl_t      = Kokkos::Impl::GraphImpl<ExecutionSpace>;
-  using root_impl_t = typename impl_t::root_node_impl_t;
+  using impl_t = Kokkos::Impl::GraphImpl<ExecutionSpace>;
 
-  std::shared_ptr<impl_t> m_impl_ptr  = nullptr;
-  std::shared_ptr<root_impl_t> m_root = nullptr;
+  std::shared_ptr<impl_t> m_impl_ptr                                = nullptr;
+  std::shared_ptr<Kokkos::Impl::root_impl_t<ExecutionSpace>> m_root = nullptr;
 
   // </editor-fold> end private data members }}}2
   //----------------------------------------------------------------------------
@@ -112,9 +111,30 @@ struct [[nodiscard]] Graph {
     (*m_impl_ptr).submit(exec);
   }
 
-  decltype(auto) native_graph();
-
-  decltype(auto) native_graph_exec();
+#if defined(KOKKOS_ENABLE_CUDA)
+  cudaGraph_t cuda_graph() const
+  // FIXME_MSVC Did not work with Visual Studio 17 2022.
+#if !defined(KOKKOS_COMPILER_MSVC)
+    requires std::same_as<ExecutionSpace, Kokkos::Cuda>
+#endif
+  ;
+  cudaGraphExec_t cuda_graph_exec() const
+  // FIXME_MSVC Did not work with Visual Studio 17 2022.
+#if !defined(KOKKOS_COMPILER_MSVC)
+    requires std::same_as<ExecutionSpace, Kokkos::Cuda>
+#endif
+  ;
+#elif defined(KOKKOS_ENABLE_HIP)
+  hipGraph_t hip_graph() const
+    requires std::same_as<ExecutionSpace, Kokkos::HIP>;
+  hipGraphExec_t hip_graph_exec() const
+    requires std::same_as<ExecutionSpace, Kokkos::HIP>;
+#elif defined(KOKKOS_ENABLE_SYCL) && defined(KOKKOS_IMPL_SYCL_GRAPH_SUPPORT)
+  const auto& sycl_graph() const
+    requires std::same_as<ExecutionSpace, Kokkos::SYCL>;
+  const auto& sycl_graph_exec() const
+    requires std::same_as<ExecutionSpace, Kokkos::SYCL>;
+#endif
 };
 
 // </editor-fold> end Graph }}}1
@@ -181,41 +201,58 @@ create_graph(Closure&& arg_closure) {
 // </editor-fold> end create_graph }}}1
 //==============================================================================
 
-template <class ExecutionSpace>
-decltype(auto) Graph<ExecutionSpace>::native_graph() {
-  KOKKOS_EXPECTS(bool(m_impl_ptr));
 #if defined(KOKKOS_ENABLE_CUDA)
-  if constexpr (std::is_same_v<ExecutionSpace, Kokkos::Cuda>) {
-    return m_impl_ptr->cuda_graph();
-  }
-#elif defined(KOKKOS_ENABLE_HIP)
-  if constexpr (std::is_same_v<ExecutionSpace, Kokkos::HIP>) {
-    return m_impl_ptr->hip_graph();
-  }
-#elif defined(KOKKOS_ENABLE_SYCL) && defined(KOKKOS_IMPL_SYCL_GRAPH_SUPPORT)
-  if constexpr (std::is_same_v<ExecutionSpace, Kokkos::SYCL>) {
-    return m_impl_ptr->sycl_graph();
-  }
+template <class ExecutionSpace>
+cudaGraph_t Graph<ExecutionSpace>::cuda_graph() const
+// FIXME_MSVC Did not work with Visual Studio 17 2022.
+#if !defined(KOKKOS_COMPILER_MSVC)
+  requires std::same_as<ExecutionSpace, Kokkos::Cuda>
 #endif
+{
+  KOKKOS_EXPECTS(bool(m_impl_ptr));
+  return m_impl_ptr->cuda_graph();
 }
-
 template <class ExecutionSpace>
-decltype(auto) Graph<ExecutionSpace>::native_graph_exec() {
+cudaGraphExec_t Graph<ExecutionSpace>::cuda_graph_exec() const
+// FIXME_MSVC Did not work with Visual Studio 17 2022.
+#if !defined(KOKKOS_COMPILER_MSVC)
+  requires std::same_as<ExecutionSpace, Kokkos::Cuda>
+#endif
+{
   KOKKOS_EXPECTS(bool(m_impl_ptr));
-#if defined(KOKKOS_ENABLE_CUDA)
-  if constexpr (std::is_same_v<ExecutionSpace, Kokkos::Cuda>) {
-    return m_impl_ptr->cuda_graph_exec();
-  }
+  return m_impl_ptr->cuda_graph_exec();
+}
 #elif defined(KOKKOS_ENABLE_HIP)
-  if constexpr (std::is_same_v<ExecutionSpace, Kokkos::HIP>) {
-    return m_impl_ptr->hip_graph_exec();
-  }
+template <class ExecutionSpace>
+hipGraph_t Graph<ExecutionSpace>::hip_graph() const
+  requires std::same_as<ExecutionSpace, Kokkos::HIP>
+{
+  KOKKOS_EXPECTS(bool(m_impl_ptr));
+  return m_impl_ptr->hip_graph();
+}
+template <class ExecutionSpace>
+hipGraphExec_t Graph<ExecutionSpace>::hip_graph_exec() const
+  requires std::same_as<ExecutionSpace, Kokkos::HIP>
+{
+  KOKKOS_EXPECTS(bool(m_impl_ptr));
+  return m_impl_ptr->hip_graph_exec();
+}
 #elif defined(KOKKOS_ENABLE_SYCL) && defined(KOKKOS_IMPL_SYCL_GRAPH_SUPPORT)
-  if constexpr (std::is_same_v<ExecutionSpace, Kokkos::SYCL>) {
-    return m_impl_ptr->sycl_graph_exec();
-  }
-#endif
+template <class ExecutionSpace>
+const auto& Graph<ExecutionSpace>::sycl_graph() const
+  requires std::same_as<ExecutionSpace, Kokkos::SYCL>
+{
+  KOKKOS_EXPECTS(bool(m_impl_ptr));
+  return m_impl_ptr->sycl_graph();
 }
+template <class ExecutionSpace>
+const auto& Graph<ExecutionSpace>::sycl_graph_exec() const
+  requires std::same_as<ExecutionSpace, Kokkos::SYCL>
+{
+  KOKKOS_EXPECTS(bool(m_impl_ptr));
+  return m_impl_ptr->sycl_graph_exec();
+}
+#endif
 
 }  // end namespace Experimental
 }  // namespace Kokkos
diff --git a/lib/kokkos/core/src/Kokkos_GraphNode.hpp b/lib/kokkos/core/src/Kokkos_GraphNode.hpp
index e9336838225..3abc181f64c 100644
--- a/lib/kokkos/core/src/Kokkos_GraphNode.hpp
+++ b/lib/kokkos/core/src/Kokkos_GraphNode.hpp
@@ -104,6 +104,8 @@ class GraphNodeRef {
   //              it.
   using node_impl_t =
       Kokkos::Impl::GraphNodeImpl<ExecutionSpace, Kernel, Predecessor>;
+  using node_details_t =
+      Kokkos::Impl::GraphNodeBackendSpecificDetails<ExecutionSpace>;
   std::shared_ptr<node_impl_t> m_node_impl;
 
   // </editor-fold> end Private Data Members }}}2
@@ -316,6 +318,38 @@ class GraphNodeRef {
     return rv;
   }
 
+#if defined(KOKKOS_ENABLE_CUDA)
+  cudaGraphNode_t cuda_node() const
+    requires std::same_as<ExecutionSpace, Kokkos::Cuda>
+  {
+    KOKKOS_EXPECTS(bool(m_node_impl));
+    cudaGraphNode_t impl =
+        std::static_pointer_cast<node_details_t>(m_node_impl)->node;
+    KOKKOS_EXPECTS(impl != nullptr);
+    return impl;
+  }
+#elif defined(KOKKOS_ENABLE_HIP)
+  hipGraphNode_t hip_node() const
+    requires std::same_as<ExecutionSpace, Kokkos::HIP>
+  {
+    KOKKOS_EXPECTS(bool(m_node_impl));
+    hipGraphNode_t impl =
+        std::static_pointer_cast<node_details_t>(m_node_impl)->node;
+    KOKKOS_EXPECTS(impl != nullptr);
+    return impl;
+  }
+#elif defined(KOKKOS_ENABLE_SYCL) && defined(KOKKOS_IMPL_SYCL_GRAPH_SUPPORT)
+  const auto& sycl_node() const
+    requires std::same_as<ExecutionSpace, Kokkos::SYCL>
+  {
+    KOKKOS_EXPECTS(bool(m_node_impl));
+    const auto& impl =
+        std::static_pointer_cast<node_details_t>(m_node_impl)->node;
+    KOKKOS_EXPECTS(impl.has_value());
+    return *impl;  // NOLINT(bugprone-unchecked-optional-access)
+  }
+#endif
+
 #if defined(KOKKOS_ENABLE_CUDA) || defined(KOKKOS_ENABLE_HIP) || \
     (defined(KOKKOS_ENABLE_SYCL) && defined(KOKKOS_IMPL_SYCL_GRAPH_SUPPORT))
   template <
@@ -380,9 +414,11 @@ class GraphNodeRef {
         with_properties_if_unset(std::forward<Props>(props),
                                  graph_ptr->get_device_handle(), "[unlabeled]");
 
-    auto policy = Experimental::require(
-        Policy(Kokkos::Impl::PolicyUpdate{}, (Policy&&)arg_policy,
-               Kokkos::Impl::get_property<device_handle_t>(full_props).m_exec),
+    using policy_type = std::remove_cvref_t<Policy>;
+    auto policy       = Experimental::require(
+        policy_type(
+            Kokkos::Impl::PolicyUpdate{}, (Policy&&)arg_policy,
+            Kokkos::Impl::get_property<device_handle_t>(full_props).m_exec),
         Kokkos::Impl::KernelInGraphProperty{});
 
     using next_policy_t = decltype(policy);
@@ -472,9 +508,7 @@ class GraphNodeRef {
     // We can't static_assert this because of the way that Reducers store
     // whether or not they point to a View as a runtime boolean rather than part
     // of the type.
-    if (Kokkos::Impl::parallel_reduce_needs_fence(
-            Kokkos::Impl::get_property<device_handle_t>(full_props).m_exec,
-            return_value)) {
+    if (Kokkos::Impl::parallel_reduce_needs_fence(return_value)) {
       Kokkos::Impl::throw_runtime_exception(
           "Parallel reductions in graphs can't operate on Reducers that "
           "reference a scalar because they can't complete synchronously. Use a "
@@ -522,9 +556,11 @@ class GraphNodeRef {
     // End of Kokkos reducer disaster
     //----------------------------------------
 
-    auto policy = Experimental::require(
-        Policy(Kokkos::Impl::PolicyUpdate{}, (Policy&&)arg_policy,
-               Kokkos::Impl::get_property<device_handle_t>(full_props).m_exec),
+    using policy_type = std::remove_cvref_t<Policy>;
+    auto policy       = Experimental::require(
+        policy_type(
+            Kokkos::Impl::PolicyUpdate{}, (Policy&&)arg_policy,
+            Kokkos::Impl::get_property<device_handle_t>(full_props).m_exec),
         Kokkos::Impl::KernelInGraphProperty{});
 
     using passed_reducer_type = typename return_value_adapter::reducer_type;
@@ -568,6 +604,16 @@ class GraphNodeRef {
                                       (ReturnType&&)return_value);
   }
 
+  template <class Label, class Policy, class Functor, class ReturnType>
+    requires(ExecutionPolicyOn<std::remove_cvref_t<Policy>, ExecutionSpace> &&
+             Kokkos::Impl::is_view_label_v<std::remove_cvref_t<Label>>)
+  auto then_parallel_reduce(Label&& label, Policy&& policy, Functor&& functor,
+                            ReturnType&& return_value) const {
+    return this->then_parallel_reduce(node_props(std::forward<Label>(label)),
+                                      (Policy&&)policy, (Functor&&)functor,
+                                      (ReturnType&&)return_value);
+  }
+
   template <class Functor, class ReturnType>
   auto then_parallel_reduce(std::string label,
                             typename execution_space::size_type idx_end,
@@ -592,6 +638,19 @@ class GraphNodeRef {
   //----------------------------------------------------------------------------
 
   // TODO @graph parallel scan, deep copy, etc.
+
+  static constexpr GraphNodeKind node_kind = []() {
+    if constexpr (requires { node_impl_t::node_kind; }) {
+      return node_impl_t::node_kind;
+    } else {
+      return GraphNodeKind::TypeErased;
+    }
+  }();
+
+  GraphNodeKind get_node_kind() const noexcept {
+    KOKKOS_EXPECTS(bool(m_node_impl));
+    return m_node_impl->get_node_kind();
+  }
 };
 
 }  // end namespace Experimental
diff --git a/lib/kokkos/core/src/Kokkos_Graph_fwd.hpp b/lib/kokkos/core/src/Kokkos_Graph_fwd.hpp
index 9fc6d62ca7d..95282f0bc96 100644
--- a/lib/kokkos/core/src/Kokkos_Graph_fwd.hpp
+++ b/lib/kokkos/core/src/Kokkos_Graph_fwd.hpp
@@ -10,14 +10,26 @@
 
 #include <Kokkos_Concepts.hpp>
 
+#include <cstdint>
+
 namespace Kokkos {
 namespace Experimental {
 
 struct TypeErasedTag {};
+struct GraphNodeRootTag {};
 
 template <class ExecutionSpace>
 struct Graph;
 
+enum class GraphNodeKind : std::uint8_t {
+  TypeErased,
+  Root,
+  Kernel,
+  Aggregate,
+  Host,
+  Capture,
+};
+
 template <Kokkos::ExecutionSpace ExecutionSpace, class Kernel = TypeErasedTag,
           class Predecessor = TypeErasedTag>
 class GraphNodeRef;
diff --git a/lib/kokkos/core/src/Kokkos_Half.hpp b/lib/kokkos/core/src/Kokkos_Half.hpp
index c6ca5d205a6..669c41ccc6f 100644
--- a/lib/kokkos/core/src/Kokkos_Half.hpp
+++ b/lib/kokkos/core/src/Kokkos_Half.hpp
@@ -9,6 +9,15 @@
 #endif
 
 #include <impl/Kokkos_Half_FloatingPointWrapper.hpp>
+#ifdef KOKKOS_ENABLE_CUDA
+#include <Cuda/Kokkos_Cuda_Half_Conversion.hpp>
+#endif
+#ifdef KOKKOS_ENABLE_HIP
+#include <HIP/Kokkos_HIP_Half_Conversion.hpp>
+#endif
+#ifdef KOKKOS_ENABLE_SYCL
+#include <SYCL/Kokkos_SYCL_Half_Conversion.hpp>
+#endif
 #include <impl/Kokkos_Half_NumericTraits.hpp>
 #include <impl/Kokkos_Half_ReductionIdentity.hpp>
 #include <impl/Kokkos_Half_MathematicalFunctions.hpp>
diff --git a/lib/kokkos/core/src/Kokkos_HostSpace.hpp b/lib/kokkos/core/src/Kokkos_HostSpace.hpp
index 3979efa5821..aee1df5e125 100644
--- a/lib/kokkos/core/src/Kokkos_HostSpace.hpp
+++ b/lib/kokkos/core/src/Kokkos_HostSpace.hpp
@@ -38,6 +38,7 @@ class HostSpace {
   //! Tag this class as a kokkos memory space
   using memory_space = HostSpace;
   using size_type    = size_t;
+  using index_type   = std::make_signed_t<size_type>;
 
   /// \typedef execution_space
   /// \brief Default execution space for this memory space.
@@ -101,32 +102,49 @@ namespace Impl {
 static_assert(Kokkos::Impl::MemorySpaceAccess<Kokkos::HostSpace,
                                               Kokkos::HostSpace>::assignable);
 
-template <typename S>
+template <typename MemSpace>
 struct HostMirror {
  private:
+  static_assert(is_memory_space_v<MemSpace>);
+
   // If input execution space can access HostSpace then keep it.
   // Example: Kokkos::OpenMP can access, Kokkos::Cuda cannot
   enum {
-    keep_exe = Kokkos::Impl::MemorySpaceAccess<
-        typename S::execution_space::memory_space,
-        Kokkos::HostSpace>::accessible
+    keep_exe = Kokkos::SpaceAccessibility<typename MemSpace::execution_space,
+                                          Kokkos::HostSpace>::accessible
   };
-
   // If HostSpace can access memory space then keep it.
-  // Example:  Cannot access Kokkos::CudaSpace, can access Kokkos::CudaUVMSpace
+  // Example: Cannot access Kokkos::CudaSpace, can access Kokkos::CudaUVMSpace
   enum {
     keep_mem =
-        Kokkos::Impl::MemorySpaceAccess<Kokkos::HostSpace,
-                                        typename S::memory_space>::accessible
+        Kokkos::Impl::MemorySpaceAccess<Kokkos::HostSpace, MemSpace>::accessible
   };
 
  public:
-  using Space = std::conditional_t<
-      keep_exe && keep_mem, S,
-      std::conditional_t<keep_mem,
-                         Kokkos::Device<Kokkos::HostSpace::execution_space,
-                                        typename S::memory_space>,
-                         Kokkos::HostSpace>>;
+  // Construct a device mirror type
+  // Decision logic: First check if HostSpace can access the memory space.
+  // If yes, keep it and check execution space compatibility.
+  // If no, fall back to HostSpace::device_type.
+
+  // keep_exe | keep_mem | Result
+  // ---------|----------|-------
+  //    T     |    T     | MemSpace::device_type
+  //    F     |    T     | Device<HostSpace::execution_space, MemSpace>
+  //    T     |    F     | HostSpace::device_type
+  //    F     |    F     | HostSpace::device_type
+
+  using device_type = std::conditional_t<
+      keep_mem,
+      std::conditional_t<
+          keep_exe, typename MemSpace::device_type,
+          Kokkos::Device<Kokkos::HostSpace::execution_space, MemSpace>>,
+      Kokkos::HostSpace::device_type>;
+
+  using execution_space = typename device_type::execution_space;
+  using memory_space    = typename device_type::memory_space;
+
+  // FIXME: should be deprecated eventually
+  using Space = memory_space;
 };
 
 }  // namespace Impl
diff --git a/lib/kokkos/core/src/Kokkos_Iterator.hpp b/lib/kokkos/core/src/Kokkos_Iterator.hpp
new file mode 100644
index 00000000000..bbd61332884
--- /dev/null
+++ b/lib/kokkos/core/src/Kokkos_Iterator.hpp
@@ -0,0 +1,165 @@
+// SPDX-License-Identifier: Apache-2.0 WITH LLVM-exception
+// SPDX-FileCopyrightText: Copyright Contributors to the Kokkos project
+
+#ifndef KOKKOS_ITERATOR_HPP
+#define KOKKOS_ITERATOR_HPP
+#ifndef KOKKOS_IMPL_PUBLIC_INCLUDE
+#include <Kokkos_Macros.hpp>
+static_assert(false,
+              "Including non-public Kokkos header files is not allowed.");
+#endif
+
+#include <Kokkos_View.hpp>
+#include <Kokkos_Macros.hpp>
+#include "impl/Kokkos_RandomAccessIterator.hpp"
+
+namespace Kokkos {
+namespace Experimental {
+
+namespace Impl {
+
+template <typename T, typename enable = void>
+struct is_iterable_view : std::false_type {};
+
+template <typename T>
+struct is_iterable_view<
+    T, std::enable_if_t<::Kokkos::is_view<T>::value && T::rank() == 1 &&
+                        (std::is_same_v<typename T::traits::array_layout,
+                                        Kokkos::LayoutLeft> ||
+                         std::is_same_v<typename T::traits::array_layout,
+                                        Kokkos::LayoutRight> ||
+                         std::is_same_v<typename T::traits::array_layout,
+                                        Kokkos::LayoutStride>)>>
+    : std::true_type {};
+
+template <class ViewType>
+KOKKOS_INLINE_FUNCTION constexpr void static_assert_is_iterable_view(
+    const ViewType& /* view */) {
+  static_assert(is_iterable_view<ViewType>::value,
+                "Currently, Kokkos::(c)begin, (c)end only accept 1D Views with "
+                "layout right, left or stride.");
+}
+
+//
+// is_iterator
+//
+template <class T>
+using iterator_category_t = typename T::iterator_category;
+
+template <class T>
+using is_iterator = Kokkos::is_detected<iterator_category_t, T>;
+
+template <class T>
+inline constexpr bool is_iterator_v = is_iterator<T>::value;
+
+//
+// are_iterators
+//
+template <class... Args>
+struct are_iterators;
+
+template <class T>
+struct are_iterators<T> {
+  static constexpr bool value = is_iterator_v<T>;
+};
+
+template <class Head, class... Tail>
+struct are_iterators<Head, Tail...> {
+  static constexpr bool value =
+      are_iterators<Head>::value && (are_iterators<Tail>::value && ... && true);
+};
+
+template <class... Ts>
+inline constexpr bool are_iterators_v = are_iterators<Ts...>::value;
+
+//
+// are_random_access_iterators
+//
+template <class... Args>
+struct are_random_access_iterators;
+
+template <class T>
+struct are_random_access_iterators<T> {
+  static constexpr bool value =
+      is_iterator_v<T> && std::is_base_of_v<std::random_access_iterator_tag,
+                                            typename T::iterator_category>;
+};
+
+template <class Head, class... Tail>
+struct are_random_access_iterators<Head, Tail...> {
+  static constexpr bool value =
+      are_random_access_iterators<Head>::value &&
+      (are_random_access_iterators<Tail>::value && ... && true);
+};
+
+template <class... Ts>
+inline constexpr bool are_random_access_iterators_v =
+    are_random_access_iterators<Ts...>::value;
+}  // namespace Impl
+
+//
+// begin, end
+//
+template <class DataType, class... Properties>
+KOKKOS_INLINE_FUNCTION auto begin(
+    const Kokkos::View<DataType, Properties...>& v) {
+  Impl::static_assert_is_iterable_view(v);
+
+  using it_t =
+      Impl::RandomAccessIterator<Kokkos::View<DataType, Properties...>>;
+  return it_t(v);
+}
+
+template <class DataType, class... Properties>
+KOKKOS_INLINE_FUNCTION auto end(
+    const Kokkos::View<DataType, Properties...>& v) {
+  Impl::static_assert_is_iterable_view(v);
+
+  using it_t =
+      Impl::RandomAccessIterator<Kokkos::View<DataType, Properties...>>;
+  return it_t(v, v.extent(0));
+}
+
+template <class DataType, class... Properties>
+KOKKOS_INLINE_FUNCTION auto cbegin(
+    const Kokkos::View<DataType, Properties...>& v) {
+  Impl::static_assert_is_iterable_view(v);
+
+  using ViewConstType =
+      typename Kokkos::View<DataType, Properties...>::const_type;
+  const ViewConstType cv = v;
+  using it_t             = Impl::RandomAccessIterator<ViewConstType>;
+  return it_t(cv);
+}
+
+template <class DataType, class... Properties>
+KOKKOS_INLINE_FUNCTION auto cend(
+    const Kokkos::View<DataType, Properties...>& v) {
+  Impl::static_assert_is_iterable_view(v);
+
+  using ViewConstType =
+      typename Kokkos::View<DataType, Properties...>::const_type;
+  const ViewConstType cv = v;
+  using it_t             = Impl::RandomAccessIterator<ViewConstType>;
+  return it_t(cv, cv.extent(0));
+}
+
+//
+// distance
+//
+template <class IteratorType>
+KOKKOS_INLINE_FUNCTION constexpr typename IteratorType::difference_type
+distance(IteratorType first, IteratorType last) {
+  static_assert(
+      ::Kokkos::Experimental::Impl::are_random_access_iterators<
+          IteratorType>::value,
+      "Kokkos::Experimental::distance: only implemented for random access "
+      "iterators.");
+
+  return last - first;
+}
+
+}  // namespace Experimental
+}  // namespace Kokkos
+
+#endif /* #ifndef KOKKOS_ITERATOR_HPP */
diff --git a/lib/kokkos/core/src/Kokkos_Macros.hpp b/lib/kokkos/core/src/Kokkos_Macros.hpp
index 3e476d22bd8..5734f350955 100644
--- a/lib/kokkos/core/src/Kokkos_Macros.hpp
+++ b/lib/kokkos/core/src/Kokkos_Macros.hpp
@@ -59,6 +59,7 @@
  *  KOKKOS_COMPILER_INTEL_LLVM
  *  KOKKOS_COMPILER_CRAYC
  *  KOKKOS_COMPILER_APPLECC
+ *  KOKKOS_COMPILER_NEXT_LLVM
  *  KOKKOS_COMPILER_CLANG
  *  KOKKOS_COMPILER_NVHPC
  *  KOKKOS_COMPILER_MSVC
@@ -101,14 +102,6 @@
   __CUDACC_VER_MAJOR__ * 100 + __CUDACC_VER_MINOR__ * 10
 #endif  // #if defined( __NVCC__ )
 
-#if !defined(KOKKOS_LAMBDA)
-#define KOKKOS_LAMBDA [=]
-#endif
-
-#if !defined(KOKKOS_CLASS_LAMBDA)
-#define KOKKOS_CLASS_LAMBDA [ =, *this ]
-#endif
-
 // #if !defined( __CUDA_ARCH__ ) // Not compiling Cuda code to 'ptx'.
 
 // Intel compiler for host code.
@@ -134,6 +127,10 @@
   __NVCOMPILER_MAJOR__ * 10000 + __NVCOMPILER_MINOR__ * 100 + \
       __NVCOMPILER_PATCHLEVEL__
 
+#elif defined(__NEXTSILICON__)
+#define KOKKOS_COMPILER_NEXT_LLVM \
+  __clang_major__ * 100 + __clang_minor__ * 10 + __clang_patchlevel__
+
 #elif defined(__clang__)
 // Check this after the Clang-based proprietary compilers which will also define
 // __clang__
@@ -195,16 +192,6 @@
 #define KOKKOS_ENABLE_ASM 1
 #endif
 
-#if !defined(KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION)
-#if !defined(_WIN32)
-#define KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION \
-  inline __attribute__((always_inline))
-#define KOKKOS_IMPL_HOST_FORCEINLINE __attribute__((always_inline))
-#else
-#define KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION inline
-#endif
-#endif
-
 #if defined(__MIC__)
 // Compiling for Xeon Phi
 #endif
@@ -225,12 +212,6 @@
 // #define KOKKOS_ENABLE_PRAGMA_LOOPCOUNT 1
 // #define KOKKOS_ENABLE_PRAGMA_VECTOR 1
 
-#if !defined(KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION)
-#define KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION \
-  inline __attribute__((always_inline))
-#define KOKKOS_IMPL_HOST_FORCEINLINE __attribute__((always_inline))
-#endif
-
 #if !defined(KOKKOS_IMPL_ALIGN_PTR)
 #define KOKKOS_IMPL_ALIGN_PTR(size) __attribute__((aligned(size)))
 #endif
@@ -246,12 +227,6 @@
 // #define KOKKOS_ENABLE_PRAGMA_LOOPCOUNT 1
 // #define KOKKOS_ENABLE_PRAGMA_VECTOR 1
 
-#if !defined(KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION)
-#define KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION \
-  inline __attribute__((always_inline))
-#define KOKKOS_IMPL_HOST_FORCEINLINE __attribute__((always_inline))
-#endif
-
 #define KOKKOS_RESTRICT __restrict__
 
 #if !defined(KOKKOS_ENABLE_ASM) && !defined(__PGIC__) &&            \
@@ -261,6 +236,21 @@
 #endif
 #endif
 
+//----------------------------------------------------------------------------
+// NextLLVM compiler macros
+
+#if defined(KOKKOS_COMPILER_NEXT_LLVM)
+// #define KOKKOS_ENABLE_PRAGMA_UNROLL 1
+// #define KOKKOS_ENABLE_PRAGMA_IVDEP 1
+// #define KOKKOS_ENABLE_PRAGMA_LOOPCOUNT 1
+// #define KOKKOS_ENABLE_PRAGMA_VECTOR 1
+
+#if !defined(KOKKOS_IMPL_ALIGN_PTR)
+#define KOKKOS_IMPL_ALIGN_PTR(size) __attribute__((aligned(size)))
+#endif
+
+#endif
+
 //----------------------------------------------------------------------------
 
 #if defined(KOKKOS_COMPILER_NVHPC)
@@ -281,20 +271,28 @@
 //----------------------------------------------------------------------------
 // Define function marking macros if compiler specific macros are undefined:
 
-#if !defined(KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION)
-#define KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION inline
+#if !defined(KOKKOS_IMPL_FORCEINLINE_ATTRIBUTE)
+
+#if defined(__has_attribute)
+#if __has_attribute(always_inline)
+#define KOKKOS_IMPL_FORCEINLINE_ATTRIBUTE __attribute__((always_inline))
+#endif
 #endif
 
-#if !defined(KOKKOS_IMPL_HOST_FORCEINLINE)
-#define KOKKOS_IMPL_HOST_FORCEINLINE inline
+#if !defined(KOKKOS_IMPL_FORCEINLINE_ATTRIBUTE)
+#define KOKKOS_IMPL_FORCEINLINE_ATTRIBUTE
 #endif
 
-#if !defined(KOKKOS_IMPL_FORCEINLINE_FUNCTION)
-#define KOKKOS_IMPL_FORCEINLINE_FUNCTION KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
 #endif
 
-#if !defined(KOKKOS_IMPL_FORCEINLINE)
-#define KOKKOS_IMPL_FORCEINLINE KOKKOS_IMPL_HOST_FORCEINLINE
+#if !defined(KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION)
+#define KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION \
+  KOKKOS_IMPL_FORCEINLINE_ATTRIBUTE inline
+#endif
+
+#if !defined(KOKKOS_IMPL_FORCEINLINE_FUNCTION)
+#define KOKKOS_IMPL_FORCEINLINE_FUNCTION \
+  KOKKOS_IMPL_FORCEINLINE_ATTRIBUTE inline
 #endif
 
 #if !defined(KOKKOS_IMPL_INLINE_FUNCTION)
@@ -325,6 +323,45 @@
 #define KOKKOS_IMPL_DEVICE_FUNCTION
 #endif
 
+#if !defined(KOKKOS_LAMBDA)
+#define KOKKOS_LAMBDA [=]
+#endif
+
+#if !defined(KOKKOS_CLASS_LAMBDA)
+#define KOKKOS_CLASS_LAMBDA [ =, *this ]
+#endif
+
+// since C++23
+#if !defined(KOKKOS_ENABLE_CXX20) && !defined(__clang__) && \
+    !defined(KOKKOS_COMPILER_NVCC)
+
+// FIXME_CLANG FIXME_NVCC Clang and nvcc don't accept GNU __attribute__((...))
+// in the lambda front-attr position
+
+#if !defined(KOKKOS_FORCEINLINE_LAMBDA)
+#define KOKKOS_FORCEINLINE_LAMBDA \
+  KOKKOS_LAMBDA KOKKOS_IMPL_FORCEINLINE_ATTRIBUTE
+#endif
+
+#if !defined(KOKKOS_FORCEINLINE_CLASS_LAMBDA)
+#define KOKKOS_FORCEINLINE_CLASS_LAMBDA \
+  KOKKOS_CLASS_LAMBDA KOKKOS_IMPL_FORCEINLINE_ATTRIBUTE
+#endif
+
+#else  // C++20
+       // Attributes on lambda expressions would need to go after the parameter
+       // list which is not an option for us so we don't do anything.
+
+#if !defined(KOKKOS_FORCEINLINE_LAMBDA)
+#define KOKKOS_FORCEINLINE_LAMBDA KOKKOS_LAMBDA
+#endif
+
+#if !defined(KOKKOS_FORCEINLINE_CLASS_LAMBDA)
+#define KOKKOS_FORCEINLINE_CLASS_LAMBDA KOKKOS_CLASS_LAMBDA
+#endif
+
+#endif
+
 // FIXME_OPENACC
 // Move to setup files once there is more content
 // clang-format off
@@ -366,58 +403,28 @@
 #define KOKKOS_RESTRICT
 #endif
 
-//----------------------------------------------------------------------------
-// Define Macro for alignment:
-
-#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4
-#ifndef KOKKOS_MEMORY_ALIGNMENT
-#define KOKKOS_IMPL_MEMORY_ALIGNMENT 64
-#ifdef KOKKOS_ENABLE_DEPRECATION_WARNINGS
-#define KOKKOS_MEMORY_ALIGNMENT                                         \
-  [] {                                                                  \
-    int memory_alignment                                                \
-        [[deprecated("KOKKOS_MEMORY_ALIGNMENT macro is deprecated")]] = \
-            KOKKOS_IMPL_MEMORY_ALIGNMENT;                               \
-    return memory_alignment;                                            \
-  }();
-#else
-#define KOKKOS_MEMORY_ALIGNMENT KOKKOS_IMPL_MEMORY_ALIGNMENT
-#endif
-#else
-#define KOKKOS_IMPL_MEMORY_ALIGNMENT KOKKOS_MEMORY_ALIGNMENT
-#endif
-#else  // KOKKOS_ENABLE_DEPRECATED_CODE_4
-#ifdef KOKKOS_MEMORY_ALIGNMENT
-static_assert(false,
-              "External definition of KOKKOS_MEMORY_ALIGNMENT is not allowed");
-#endif
-#endif
-
-#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4
-#ifndef KOKKOS_MEMORY_ALIGNMENT_THRESHOLD
-#define KOKKOS_IMPL_MEMORY_ALIGNMENT_THRESHOLD 1
-#ifdef KOKKOS_ENABLE_DEPRECATION_WARNINGS
-#define KOKKOS_MEMORY_ALIGNMENT_THRESHOLD                            \
-  [] {                                                               \
-    int memory_alignment [[deprecated(                               \
-        "KOKKOS_MEMORY_ALIGNMENT_THRESHOLD macro is deprecated")]] = \
-        KOKKOS_IMPL_MEMORY_ALIGNMENT_THRESHOLD;                      \
-    return memory_alignment;                                         \
-  }();
-#else
-#define KOKKOS_MEMORY_ALIGNMENT_THRESHOLD KOKKOS_IMPL_MEMORY_ALIGNMENT_THRESHOLD
-#endif
-#else
-#define KOKKOS_IMPL_MEMORY_ALIGNMENT_THRESHOLD KOKKOS_MEMORY_ALIGNMENT_THRESHOLD
+// ---------------------------------------------------------------------------
+// Define macro for unreachable code:
+// Only available in C++23
+// FIXME_HIP doesn't support std::unreachable in device code
+// FIXME_CUDA doesn't support std::unreachable in device code
+#if defined(__cpp_lib_unreachable) && !defined(KOKKOS_ENABLE_HIP) && \
+    !defined(KOKKOS_ENABLE_CUDA)
+#include <utility>
+#define KOKKOS_IMPL_UNREACHABLE() std::unreachable()
+#elif defined(__has_builtin)
+#if __has_builtin(__builtin_unreachable)
+#define KOKKOS_IMPL_UNREACHABLE() __builtin_unreachable()
 #endif
-#else  // KOKKOS_ENABLE_DEPRECATED_CODE_4
-#ifdef KOKKOS_MEMORY_ALIGNMENT_THRESHOLD
-static_assert(
-    false,
-    "External definition of KOKKOS_MEMORY_ALIGNMENT_THRESHOLD is not allowed");
 #endif
+
+#if !defined(KOKKOS_IMPL_UNREACHABLE)
+#define KOKKOS_IMPL_UNREACHABLE()
 #endif
 
+//----------------------------------------------------------------------------
+// Define Macro for alignment:
+
 #if !defined(KOKKOS_IMPL_ALIGN_PTR)
 #define KOKKOS_IMPL_ALIGN_PTR(size) /* */
 #endif
@@ -426,24 +433,26 @@ static_assert(
 // Determine the default execution space for parallel dispatch.
 // There is zero or one default execution space specified.
 
-#if 1 < ((defined(KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_CUDA) ? 1 : 0) +    \
-         (defined(KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_HIP) ? 1 : 0) +     \
-         (defined(KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_SYCL) ? 1 : 0) +    \
-         (defined(KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_OPENACC) ? 1 : 0) + \
-         (defined(KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_OPENMP) ? 1 : 0) +  \
-         (defined(KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_THREADS) ? 1 : 0) + \
-         (defined(KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_HPX) ? 1 : 0) +     \
+#if 1 < ((defined(KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_CUDA) ? 1 : 0) +        \
+         (defined(KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_HIP) ? 1 : 0) +         \
+         (defined(KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_SYCL) ? 1 : 0) +        \
+         (defined(KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_OPENACC) ? 1 : 0) +     \
+         (defined(KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_NEXTSILICON) ? 1 : 0) + \
+         (defined(KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_OPENMP) ? 1 : 0) +      \
+         (defined(KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_THREADS) ? 1 : 0) +     \
+         (defined(KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_HPX) ? 1 : 0) +         \
          (defined(KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_SERIAL) ? 1 : 0))
 #error "More than one KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_* specified."
 #endif
 
 // If default is not specified then chose from enabled execution spaces.
-// Priority: CUDA, HIP, SYCL, OPENACC, OPENMP, THREADS, HPX,
+// Priority: CUDA, HIP, SYCL, OPENACC, NEXTSILICON, OPENMP, THREADS, HPX,
 // SERIAL
 #if defined(KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_CUDA)
 #elif defined(KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_HIP)
 #elif defined(KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_SYCL)
 #elif defined(KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_OPENACC)
+#elif defined(KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_NEXTSILICON)
 #elif defined(KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_OPENMP)
 #elif defined(KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_THREADS)
 #elif defined(KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_HPX)
@@ -456,6 +465,8 @@ static_assert(
 #define KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_SYCL
 #elif defined(KOKKOS_ENABLE_OPENACC)
 #define KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_OPENACC
+#elif defined(KOKKOS_ENABLE_NEXTSILICON)
+#define KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_NEXTSILICON
 #elif defined(KOKKOS_ENABLE_OPENMP)
 #define KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_OPENMP
 #elif defined(KOKKOS_ENABLE_THREADS)
@@ -505,6 +516,35 @@ static_assert(
 #endif
 #endif
 
+#ifdef KOKKOS_ENABLE_NEXTSILICON
+#include <NextSilicon/Kokkos_NextSilicon_ThreadSpaceGuard.hpp>
+
+// For grid execution, the optimizer knows __next_is_in_handed_of_code() is
+// always true, in_parallel_region() will short-circuit, and not actually be
+// called and the underlying flag will never be migrated to the device.
+//
+// During host execution the macro will check if we are in a parallel region by
+// checking the flag and execute CODE only if we are IN a parallel region
+// - hence we are on device!
+#define KOKKOS_IF_ON_DEVICE(CODE)                                    \
+  if (::Kokkos::Impl::NextSiliconThreadSpaceGuard::is_on_device()) { \
+    KOKKOS_IMPL_STRIP_PARENS(CODE)                                   \
+  }
+
+// For grid execution, the optimizer knows __next_is_in_handed_of_code() is
+// always true. Hence all code in KOKKOS_IF_ON_HOST will be dead code and
+// optimized out. This is important to avoid unnecessary enlargening of
+// the projection.
+//
+// For hosts execution macro will check if we are in a parallel region by
+// checking the flag and execute CODE only if we are NOT IN a parallel
+// region - we are on host!
+#define KOKKOS_IF_ON_HOST(CODE)                                       \
+  if (!::Kokkos::Impl::NextSiliconThreadSpaceGuard::is_on_device()) { \
+    KOKKOS_IMPL_STRIP_PARENS(CODE)                                    \
+  }
+#endif
+
 #if !defined(KOKKOS_IF_ON_HOST) && !defined(KOKKOS_IF_ON_DEVICE)
 #if (defined(KOKKOS_ENABLE_CUDA) && defined(__CUDA_ARCH__)) ||         \
     (defined(KOKKOS_ENABLE_HIP) && defined(__HIP_DEVICE_COMPILE__)) || \
@@ -609,14 +649,21 @@ static_assert(
 #define KOKKOS_IMPL_DISABLE_UNREACHABLE_WARNINGS_PUSH()
 #define KOKKOS_IMPL_DISABLE_UNREACHABLE_WARNINGS_POP()
 #endif
-// clang-format on
 
-#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4
-#define KOKKOS_ATTRIBUTE_NODISCARD [[nodiscard]]
+#if defined(__NVCC__)
+#define KOKKOS_IMPL_DISABLE_CALLING_HOST_FROM_DEVICE_WARNINGS_PUSH() \
+  _Pragma("nv_diag_suppress 20011, 20013, 20014, 20015")
+#define KOKKOS_IMPL_DISABLE_CALLING_HOST_FROM_DEVICE_WARNINGS_POP() \
+  _Pragma("nv_diag_default 20011, 20013, 20014, 20015")
+#else
+#define KOKKOS_IMPL_DISABLE_CALLING_HOST_FROM_DEVICE_WARNINGS_PUSH()
+#define KOKKOS_IMPL_DISABLE_CALLING_HOST_FROM_DEVICE_WARNINGS_POP()
 #endif
+// clang-format on
 
-#if (defined(KOKKOS_COMPILER_GNU) || defined(KOKKOS_COMPILER_CLANG) ||         \
-     defined(KOKKOS_COMPILER_INTEL_LLVM) || defined(KOKKOS_COMPILER_NVHPC)) && \
+#if (defined(KOKKOS_COMPILER_GNU) || defined(KOKKOS_COMPILER_CLANG) ||        \
+     defined(KOKKOS_COMPILER_INTEL_LLVM) ||                                   \
+     defined(KOKKOS_COMPILER_NEXT_LLVM) || defined(KOKKOS_COMPILER_NVHPC)) && \
     !defined(_WIN32) && !defined(__ANDROID__)
 #if __has_include(<execinfo.h>)
 #define KOKKOS_IMPL_ENABLE_STACKTRACE
@@ -644,4 +691,16 @@ static_assert(
 #define KOKKOS_IMPL_EXPORT
 #endif
 
+#ifdef KOKKOS_IMPL_HALF_TYPE_DEFINED
+#define KOKKOS_HALF_T_IS_FLOAT false
+#else
+#define KOKKOS_HALF_T_IS_FLOAT true
+#endif
+
+#ifdef KOKKOS_IMPL_BHALF_TYPE_DEFINED
+#define KOKKOS_BHALF_T_IS_FLOAT false
+#else
+#define KOKKOS_BHALF_T_IS_FLOAT true
+#endif
+
 #endif  // #ifndef KOKKOS_MACROS_HPP
diff --git a/lib/kokkos/core/src/Kokkos_MathematicalConstants.hpp b/lib/kokkos/core/src/Kokkos_MathematicalConstants.hpp
index 522067e8625..e486ab9d215 100644
--- a/lib/kokkos/core/src/Kokkos_MathematicalConstants.hpp
+++ b/lib/kokkos/core/src/Kokkos_MathematicalConstants.hpp
@@ -1,45 +1,35 @@
 // SPDX-License-Identifier: Apache-2.0 WITH LLVM-exception
 // SPDX-FileCopyrightText: Copyright Contributors to the Kokkos project
+
 #ifndef KOKKOS_MATHEMATICAL_CONSTANTS_HPP
 #define KOKKOS_MATHEMATICAL_CONSTANTS_HPP
-#ifndef KOKKOS_IMPL_PUBLIC_INCLUDE
-#define KOKKOS_IMPL_PUBLIC_INCLUDE
-#define KOKKOS_IMPL_PUBLIC_INCLUDE_NOTDEFINED_MATHCONSTANTS
-#endif
 
 #include <Kokkos_Macros.hpp>
-#include <type_traits>
+
+#include <numbers>
 
 namespace Kokkos::numbers {
 
-#define KOKKOS_IMPL_MATH_CONSTANT(TRAIT, VALUE)                \
-  template <class T>                                           \
-  inline constexpr auto TRAIT##_v =                            \
-      std::enable_if_t<std::is_floating_point_v<T>, T>(VALUE); \
-  inline constexpr auto TRAIT = TRAIT##_v<double>
-
-// clang-format off
-KOKKOS_IMPL_MATH_CONSTANT(e,          2.718281828459045235360287471352662498L);
-KOKKOS_IMPL_MATH_CONSTANT(log2e,      1.442695040888963407359924681001892137L);
-KOKKOS_IMPL_MATH_CONSTANT(log10e,     0.434294481903251827651128918916605082L);
-KOKKOS_IMPL_MATH_CONSTANT(pi,         3.141592653589793238462643383279502884L);
-KOKKOS_IMPL_MATH_CONSTANT(inv_pi,     0.318309886183790671537767526745028724L);
-KOKKOS_IMPL_MATH_CONSTANT(inv_sqrtpi, 0.564189583547756286948079451560772586L);
-KOKKOS_IMPL_MATH_CONSTANT(ln2,        0.693147180559945309417232121458176568L);
-KOKKOS_IMPL_MATH_CONSTANT(ln10,       2.302585092994045684017991454684364208L);
-KOKKOS_IMPL_MATH_CONSTANT(sqrt2,      1.414213562373095048801688724209698079L);
-KOKKOS_IMPL_MATH_CONSTANT(sqrt3,      1.732050807568877293527446341505872367L);
-KOKKOS_IMPL_MATH_CONSTANT(inv_sqrt3,  0.577350269189625764509148780501957456L);
-KOKKOS_IMPL_MATH_CONSTANT(egamma,     0.577215664901532860606512090082402431L);
-KOKKOS_IMPL_MATH_CONSTANT(phi,        1.618033988749894848204586834365638118L);
-// clang-format on
+#define KOKKOS_IMPL_MATH_CONSTANT(CONSTANT) \
+  using std::numbers::CONSTANT##_v;         \
+  using std::numbers::CONSTANT
+
+KOKKOS_IMPL_MATH_CONSTANT(e);
+KOKKOS_IMPL_MATH_CONSTANT(log2e);
+KOKKOS_IMPL_MATH_CONSTANT(log10e);
+KOKKOS_IMPL_MATH_CONSTANT(pi);
+KOKKOS_IMPL_MATH_CONSTANT(inv_pi);
+KOKKOS_IMPL_MATH_CONSTANT(inv_sqrtpi);
+KOKKOS_IMPL_MATH_CONSTANT(ln2);
+KOKKOS_IMPL_MATH_CONSTANT(ln10);
+KOKKOS_IMPL_MATH_CONSTANT(sqrt2);
+KOKKOS_IMPL_MATH_CONSTANT(sqrt3);
+KOKKOS_IMPL_MATH_CONSTANT(inv_sqrt3);
+KOKKOS_IMPL_MATH_CONSTANT(egamma);
+KOKKOS_IMPL_MATH_CONSTANT(phi);
 
 #undef KOKKOS_IMPL_MATH_CONSTANT
 
 }  // namespace Kokkos::numbers
 
-#ifdef KOKKOS_IMPL_PUBLIC_INCLUDE_NOTDEFINED_MATHCONSTANTS
-#undef KOKKOS_IMPL_PUBLIC_INCLUDE
-#undef KOKKOS_IMPL_PUBLIC_INCLUDE_NOTDEFINED_MATHCONSTANTS
-#endif
 #endif
diff --git a/lib/kokkos/core/src/Kokkos_MathematicalFunctions.hpp b/lib/kokkos/core/src/Kokkos_MathematicalFunctions.hpp
index 952e51b9b9f..7c9af8860b2 100644
--- a/lib/kokkos/core/src/Kokkos_MathematicalFunctions.hpp
+++ b/lib/kokkos/core/src/Kokkos_MathematicalFunctions.hpp
@@ -15,6 +15,7 @@
 #include <type_traits>
 
 #ifdef KOKKOS_ENABLE_SYCL
+#include <cstdint>
 #include <sycl/sycl.hpp>
 #endif
 
@@ -284,10 +285,12 @@ using promote_3_t = typename promote_3<T, U, V>::type;
   KOKKOS_INLINE_FUNCTION bool FUNC(float x, float y) {                         \
     KOKKOS_IF_ON_DEVICE(return OP;)                                            \
     KOKKOS_IF_ON_HOST(using std::FUNC; return FUNC(x, y);)                     \
+    KOKKOS_IMPL_UNREACHABLE();                                                 \
   }                                                                            \
   KOKKOS_INLINE_FUNCTION bool FUNC(double x, double y) {                       \
     KOKKOS_IF_ON_DEVICE(return OP;)                                            \
     KOKKOS_IF_ON_HOST(using std::FUNC; return FUNC(x, y);)                     \
+    KOKKOS_IMPL_UNREACHABLE();                                                 \
   }                                                                            \
   inline bool FUNC(long double x, long double y) {                             \
     using std::FUNC;                                                           \
@@ -305,6 +308,7 @@ using promote_3_t = typename promote_3<T, U, V>::type;
     auto y         = static_cast<Promoted>(b);                                 \
     KOKKOS_IF_ON_DEVICE(return OP;)                                            \
     KOKKOS_IF_ON_HOST(using std::FUNC; return FUNC(x, y);)                     \
+    KOKKOS_IMPL_UNREACHABLE();                                                 \
   }                                                                            \
   template <class T1, class T2>                                                \
   inline std::enable_if_t<std::is_arithmetic_v<T1> &&                          \
@@ -529,8 +533,12 @@ KOKKOS_INLINE_FUNCTION double nan(char const* arg) { return ::nan(arg); }
 // sycl::nan does not follow the C/C++ standard library and takes an unsigned
 // integer as argument.  The current implementation does not attempt to convert
 // the character string arg into the quiet NaN value.
-KOKKOS_INLINE_FUNCTION float nanf(char const*) { return sycl::nan(0u); }
-KOKKOS_INLINE_FUNCTION double nan(char const*) { return sycl::nan(0ul); }
+KOKKOS_INLINE_FUNCTION float nanf(char const*) {
+  return sycl::nan(std::uint32_t(0));
+}
+KOKKOS_INLINE_FUNCTION double nan(char const*) {
+  return sycl::nan(std::uint64_t(0));
+}
 #endif
 inline long double nanl(char const* arg) { return ::nanl(arg); }
 // Exponential functions
@@ -695,19 +703,19 @@ KOKKOS_IMPL_MATH_BINARY_FUNCTION(copysign)
 // FIXME_NVHPC nvhpc's fpclassify return FP_ZERO for subnormal values.
 #if defined(KOKKOS_ENABLE_CUDA) || defined(KOKKOS_ENABLE_SYCL) || \
     defined(KOKKOS_COMPILER_NVHPC)
-#define KOKKOS_IMPL_MATH_FPCLASSIFY(SPECIFIER, TYPE)                       \
-  SPECIFIER int fpclassify(TYPE x) {                                       \
-    if (x != x) {                                                          \
-      return FP_NAN;                                                       \
-    } else if (x == 0) {                                                   \
-      return FP_ZERO;                                                      \
-    } else if (Kokkos::abs(x) < Kokkos::Experimental::norm_min_v<TYPE>) {  \
-      return FP_SUBNORMAL;                                                 \
-    } else if (Kokkos::abs(x) == Kokkos::Experimental::infinity_v<TYPE>) { \
-      return FP_INFINITE;                                                  \
-    } else {                                                               \
-      return FP_NORMAL;                                                    \
-    }                                                                      \
+#define KOKKOS_IMPL_MATH_FPCLASSIFY(SPECIFIER, TYPE)         \
+  SPECIFIER int fpclassify(TYPE x) {                         \
+    if (x != x) {                                            \
+      return FP_NAN;                                         \
+    } else if (x == 0) {                                     \
+      return FP_ZERO;                                        \
+    } else if (Kokkos::abs(x) < Kokkos::norm_min_v<TYPE>) {  \
+      return FP_SUBNORMAL;                                   \
+    } else if (Kokkos::abs(x) == Kokkos::infinity_v<TYPE>) { \
+      return FP_INFINITE;                                    \
+    } else {                                                 \
+      return FP_NORMAL;                                      \
+    }                                                        \
   }
 
 KOKKOS_IMPL_MATH_FPCLASSIFY(KOKKOS_INLINE_FUNCTION, float)
@@ -732,11 +740,11 @@ KOKKOS_IMPL_MATH_UNARY_PREDICATE(isfinite)
 KOKKOS_IMPL_MATH_UNARY_PREDICATE(isinf)
 KOKKOS_IMPL_MATH_UNARY_PREDICATE(isnan)
 #if defined(KOKKOS_ENABLE_CUDA)
-#define KOKKOS_IMPL_MATH_ISNORMAL(SPECIFIER, TYPE)            \
-  SPECIFIER bool isnormal(TYPE x) {                           \
-    auto const abs = Kokkos::abs(x);                          \
-    return (abs >= Kokkos::Experimental::norm_min_v<TYPE>)&&( \
-        abs <= Kokkos::Experimental::finite_max_v<TYPE>);     \
+#define KOKKOS_IMPL_MATH_ISNORMAL(SPECIFIER, TYPE)                          \
+  SPECIFIER bool isnormal(TYPE x) {                                         \
+    auto const abs = Kokkos::abs(x);                                        \
+    return (abs >= Kokkos::norm_min_v<TYPE>)&&(abs <=                       \
+                                               Kokkos::finite_max_v<TYPE>); \
   }
 
 KOKKOS_IMPL_MATH_ISNORMAL(KOKKOS_INLINE_FUNCTION, float)
diff --git a/lib/kokkos/core/src/Kokkos_MathematicalSpecialFunctions.hpp b/lib/kokkos/core/src/Kokkos_MathematicalSpecialFunctions.hpp
index bbff82154f1..4390a7e60dc 100644
--- a/lib/kokkos/core/src/Kokkos_MathematicalSpecialFunctions.hpp
+++ b/lib/kokkos/core/src/Kokkos_MathematicalSpecialFunctions.hpp
@@ -25,12 +25,12 @@ template <class RealType>
 KOKKOS_INLINE_FUNCTION RealType expint1(RealType x) {
   // This function is a conversion of the corresponding Fortran program in
   // S. Zhang & J. Jin "Computation of Special Functions" (Wiley, 1996).
+  using Kokkos::epsilon;
   using Kokkos::exp;
   using Kokkos::fabs;
+  using Kokkos::infinity;
   using Kokkos::log;
   using Kokkos::pow;
-  using Kokkos::Experimental::epsilon;
-  using Kokkos::Experimental::infinity;
 
   RealType e1;
 
@@ -80,11 +80,11 @@ KOKKOS_INLINE_FUNCTION Kokkos::complex<RealType> erf(
   //      (4)  abs(z)>2 and 0<=x<=1 and abs(y)>=6 - asymptotic expansion
   //  Error condition: abs(z^2) > 670 is a fatal overflow error
   using Kokkos::cos;
+  using Kokkos::epsilon_v;
   using Kokkos::exp;
   using Kokkos::fabs;
+  using Kokkos::infinity_v;
   using Kokkos::sin;
-  using Kokkos::Experimental::epsilon_v;
-  using Kokkos::Experimental::infinity_v;
   using Kokkos::numbers::pi_v;
 
   using CmplxType = Kokkos::complex<RealType>;
@@ -258,12 +258,12 @@ KOKKOS_INLINE_FUNCTION Kokkos::complex<RealType> erfcx(
   //      (4)  abs(z)>2 and 0<=x<=1 and abs(y)>=6 - asymptotic expansion
   // Error condition: abs(z^2) > 670 is a fatal overflow error when x<0
   using Kokkos::cos;
+  using Kokkos::epsilon_v;
   using Kokkos::exp;
   using Kokkos::fabs;
+  using Kokkos::infinity_v;
   using Kokkos::isinf;
   using Kokkos::sin;
-  using Kokkos::Experimental::epsilon_v;
-  using Kokkos::Experimental::infinity_v;
   using Kokkos::numbers::inv_sqrtpi_v;
   using Kokkos::numbers::pi_v;
 
@@ -542,8 +542,8 @@ KOKKOS_INLINE_FUNCTION CmplxType cyl_bessel_y0(const CmplxType& z,
   //             bw_start  --- Starting point for backward recurrence
   //    Output:  cby0      --- Y0(z)
   using Kokkos::fabs;
+  using Kokkos::infinity_v;
   using Kokkos::pow;
-  using Kokkos::Experimental::infinity_v;
   using Kokkos::numbers::egamma_v;
   using Kokkos::numbers::pi_v;
 
@@ -738,8 +738,8 @@ KOKKOS_INLINE_FUNCTION CmplxType cyl_bessel_y1(const CmplxType& z,
   //             bw_start  --- Starting point for backward recurrence
   //    Output:  cby1      --- Y1(z)
   using Kokkos::fabs;
+  using Kokkos::infinity_v;
   using Kokkos::pow;
-  using Kokkos::Experimental::infinity_v;
   using Kokkos::numbers::egamma_v;
   using Kokkos::numbers::pi_v;
 
@@ -900,8 +900,8 @@ KOKKOS_INLINE_FUNCTION CmplxType cyl_bessel_k0(const CmplxType& z,
   //                           argument regions
   //             bw_start  --- Starting point for backward recurrence
   //    Output:  cbk0      --- K0(z)
+  using Kokkos::infinity_v;
   using Kokkos::pow;
-  using Kokkos::Experimental::infinity_v;
   using Kokkos::numbers::egamma_v;
   using Kokkos::numbers::pi_v;
 
@@ -1050,8 +1050,8 @@ KOKKOS_INLINE_FUNCTION CmplxType cyl_bessel_k1(const CmplxType& z,
   //                           argument regions
   //             bw_start  --- Starting point for backward recurrence
   //    Output:  cbk1      --- K1(z)
+  using Kokkos::infinity_v;
   using Kokkos::pow;
-  using Kokkos::Experimental::infinity_v;
   using Kokkos::numbers::egamma_v;
   using Kokkos::numbers::pi_v;
 
@@ -1122,7 +1122,7 @@ KOKKOS_INLINE_FUNCTION CmplxType cyl_bessel_h10(const CmplxType& z) {
   // programs CH12N in S. Zhang & J. Jin "Computation of Special Functions"
   //(Wiley, 1996).
   using RealType = typename CmplxType::value_type;
-  using Kokkos::Experimental::infinity_v;
+  using Kokkos::infinity_v;
   using Kokkos::numbers::pi_v;
 
   constexpr auto inf = infinity_v<RealType>;
@@ -1153,7 +1153,7 @@ KOKKOS_INLINE_FUNCTION CmplxType cyl_bessel_h11(const CmplxType& z) {
   // programs CH12N in S. Zhang & J. Jin "Computation of Special Functions"
   //(Wiley, 1996).
   using RealType = typename CmplxType::value_type;
-  using Kokkos::Experimental::infinity_v;
+  using Kokkos::infinity_v;
   using Kokkos::numbers::pi_v;
 
   constexpr auto inf = infinity_v<RealType>;
@@ -1184,7 +1184,7 @@ KOKKOS_INLINE_FUNCTION CmplxType cyl_bessel_h20(const CmplxType& z) {
   // programs CH12N in S. Zhang & J. Jin "Computation of Special Functions"
   //(Wiley, 1996).
   using RealType = typename CmplxType::value_type;
-  using Kokkos::Experimental::infinity_v;
+  using Kokkos::infinity_v;
   using Kokkos::numbers::pi_v;
 
   constexpr auto inf = infinity_v<RealType>;
@@ -1215,7 +1215,7 @@ KOKKOS_INLINE_FUNCTION CmplxType cyl_bessel_h21(const CmplxType& z) {
   // programs CH12N in S. Zhang & J. Jin "Computation of Special Functions"
   //(Wiley, 1996).
   using RealType = typename CmplxType::value_type;
-  using Kokkos::Experimental::infinity_v;
+  using Kokkos::infinity_v;
   using Kokkos::numbers::pi_v;
 
   constexpr auto inf = infinity_v<RealType>;
diff --git a/lib/kokkos/core/src/Kokkos_MemoryPool.hpp b/lib/kokkos/core/src/Kokkos_MemoryPool.hpp
index 3da64207425..b65f6302e24 100644
--- a/lib/kokkos/core/src/Kokkos_MemoryPool.hpp
+++ b/lib/kokkos/core/src/Kokkos_MemoryPool.hpp
@@ -770,6 +770,7 @@ class MemoryPool {
       KOKKOS_IF_ON_DEVICE(
           (return SpaceAccessibility<DefaultExecutionSpace,
                                      base_memory_space>::accessible;))
+      KOKKOS_IMPL_UNREACHABLE();
     }();
 
     if (can_access_state_array) {
diff --git a/lib/kokkos/core/src/Kokkos_MemoryTraits.hpp b/lib/kokkos/core/src/Kokkos_MemoryTraits.hpp
index 0f30ad127e7..ab3a82d0320 100644
--- a/lib/kokkos/core/src/Kokkos_MemoryTraits.hpp
+++ b/lib/kokkos/core/src/Kokkos_MemoryTraits.hpp
@@ -60,13 +60,8 @@ namespace Kokkos {
 #ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4
 using MemoryManaged KOKKOS_DEPRECATED = Kokkos::MemoryTraits<>;
 #endif
-using MemoryUnmanaged = Kokkos::MemoryTraits<Kokkos::Unmanaged>;
-#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4
-using MemoryRandomAccess =
-    Kokkos::MemoryTraits<Kokkos::Unmanaged | Kokkos::RandomAccess>;
-#else
+using MemoryUnmanaged    = Kokkos::MemoryTraits<Kokkos::Unmanaged>;
 using MemoryRandomAccess = Kokkos::MemoryTraits<Kokkos::RandomAccess>;
-#endif
 
 }  // namespace Kokkos
 
@@ -81,14 +76,8 @@ namespace Impl {
  *  Enable compatibility of views from different devices with static stride.
  *  Use compiler flag to enable overwrites.
  */
-#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4
-inline constexpr unsigned MEMORY_ALIGNMENT = KOKKOS_IMPL_MEMORY_ALIGNMENT;
-inline constexpr unsigned MEMORY_ALIGNMENT_THRESHOLD =
-    KOKKOS_IMPL_MEMORY_ALIGNMENT_THRESHOLD;
-#else
 inline constexpr unsigned MEMORY_ALIGNMENT           = 64;
 inline constexpr unsigned MEMORY_ALIGNMENT_THRESHOLD = 1;
-#endif
 static_assert(has_single_bit(MEMORY_ALIGNMENT),
               "MEMORY_ALIGNMENT must be a power of 2");
 
diff --git a/lib/kokkos/core/src/Kokkos_NumericTraits.hpp b/lib/kokkos/core/src/Kokkos_NumericTraits.hpp
index f5c918b10f9..b7b4af859a1 100644
--- a/lib/kokkos/core/src/Kokkos_NumericTraits.hpp
+++ b/lib/kokkos/core/src/Kokkos_NumericTraits.hpp
@@ -9,13 +9,11 @@
 #endif
 
 #include <Kokkos_Macros.hpp>
-#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4
-#include <Kokkos_ReductionIdentity.hpp>
-#endif
+
 #include <type_traits>
 #include <limits>
 
-namespace Kokkos::Experimental {
+namespace Kokkos {
 
 #define KOKKOS_IMPL_DEFINE_TRAIT(TRAIT, NUMERIC_LIMITS_MEMBER, CONSTRAINT)  \
   namespace Impl {                                                          \
@@ -30,7 +28,11 @@ namespace Kokkos::Experimental {
   template <class T>                                                        \
   struct TRAIT : Impl::TRAIT##_helper<T> {};                                \
   template <class T>                                                        \
-  inline constexpr auto TRAIT##_v = TRAIT<T>::value;
+  inline constexpr auto TRAIT##_v = TRAIT<T>::value;                        \
+  namespace Experimental {                                                  \
+  using Kokkos::TRAIT;                                                      \
+  using Kokkos::TRAIT##_v;                                                  \
+  }
 
 // clang-format off
 // Numeric distinguished value traits
@@ -57,7 +59,7 @@ KOKKOS_IMPL_DEFINE_TRAIT(max_exponent10, max_exponent10,  floating_point)
 
 #undef KOKKOS_IMPL_DEFINE_TRAIT
 
-}  // namespace Kokkos::Experimental
+}  // namespace Kokkos
 
 #ifdef KOKKOS_IMPL_PUBLIC_INCLUDE_NOTDEFINED_NUMERIC_TRAITS
 #undef KOKKOS_IMPL_PUBLIC_INCLUDE
diff --git a/lib/kokkos/core/src/Kokkos_Pair.hpp b/lib/kokkos/core/src/Kokkos_Pair.hpp
index c609504401e..1536b4eaa4f 100644
--- a/lib/kokkos/core/src/Kokkos_Pair.hpp
+++ b/lib/kokkos/core/src/Kokkos_Pair.hpp
@@ -375,6 +375,24 @@ struct is_pair_like<Kokkos::pair<T, U>> : std::true_type {};
 template <class T, class U>
 struct is_pair_like<std::pair<T, U>> : std::true_type {};
 
+template <typename T>
+struct is_std_pair : std::false_type {};
+
+template <typename T1, typename T2>
+struct is_std_pair<std::pair<T1, T2>> : std::true_type {};
+
+template <typename T>
+auto convert_to_kokkos_pair_if_std_pair(T t) {
+  if constexpr (is_std_pair<T>::value)
+    return Kokkos::pair<typename T::first_type, typename T::second_type>{t};
+  else
+    return t;
+}
+
+// Concept that checks if ANY type in a pack is a std::pair
+template <typename... Args>
+concept ContainsStdPair = (is_std_pair<Args>::value || ...);
+
 }  // end namespace Impl
 
 }  // namespace Kokkos
diff --git a/lib/kokkos/core/src/Kokkos_Parallel.hpp b/lib/kokkos/core/src/Kokkos_Parallel.hpp
index 651d4286993..0fbd85ab146 100644
--- a/lib/kokkos/core/src/Kokkos_Parallel.hpp
+++ b/lib/kokkos/core/src/Kokkos_Parallel.hpp
@@ -115,9 +115,18 @@ namespace Kokkos {
  * This compares to a single iteration \c iwork of a \c for loop.
  * If \c execution_space is not defined DefaultExecutionSpace will be used.
  */
-template <Kokkos::ExecutionPolicy ExecPolicy, class FunctorType>
-inline void parallel_for(const std::string& str, const ExecPolicy& policy,
-                         const FunctorType& functor) {
+template <class Label, Kokkos::ExecutionPolicy ExecPolicy, class FunctorType>
+  requires(std::is_constructible_v<std::string, const Label&>)
+inline void parallel_for([[maybe_unused]] const Label& label,
+                         const ExecPolicy& policy, const FunctorType& functor) {
+  // Work around unsuppressable warning of calling host (constexpr) function
+  // from host device function.
+  // This occurs when trying to instantiate this parallel for from inside
+  // a host-device function which is called on the host.
+  // The problem is the ctor from c-string for std::string
+  std::string str;
+  KOKKOS_IF_ON_HOST(str = std::string(label);)
+
   /** Enforce correct use **/
   Impl::CheckUsage<Impl::UsageRequires::insideExecEnv>::check(
       "parallel_for", policy, str.c_str());
@@ -133,16 +142,25 @@ inline void parallel_for(const std::string& str, const ExecPolicy& policy,
           Impl::ParallelFor<FunctorType, ExecPolicy>>(functor, inner_policy);
 
   closure.execute();
-
   Kokkos::Tools::Impl::end_parallel_for(inner_policy, functor, str, kpID);
 }
 
 template <Kokkos::ExecutionPolicy ExecPolicy, class FunctorType>
-inline void parallel_for(const ExecPolicy& policy, const FunctorType& functor) {
+KOKKOS_INLINE_FUNCTION void parallel_for(const ExecPolicy& policy,
+                                         const FunctorType& functor) {
+  KOKKOS_IF_ON_DEVICE(
+      Kokkos::abort("Kokkos::parallel_for(ExecutionPolicy, functor) cannot be "
+                    "called from device.\n");)
+
+  // Work around nvcc complaint about calling __host__ function from __host__
+  // __device__ function. Assert above that we are not actually calling on
+  // device.
+  KOKKOS_IMPL_DISABLE_CALLING_HOST_FROM_DEVICE_WARNINGS_PUSH()
   /** Enforce correct use **/
   Impl::CheckUsage<Impl::UsageRequires::insideExecEnv>::check("parallel_for",
                                                               policy);
   Kokkos::parallel_for("", policy, functor);
+  KOKKOS_IMPL_DISABLE_CALLING_HOST_FROM_DEVICE_WARNINGS_POP()
 }
 
 template <class FunctorType>
diff --git a/lib/kokkos/core/src/Kokkos_Parallel_Reduce.hpp b/lib/kokkos/core/src/Kokkos_Parallel_Reduce.hpp
index eca3994ac4e..0f03e94834c 100644
--- a/lib/kokkos/core/src/Kokkos_Parallel_Reduce.hpp
+++ b/lib/kokkos/core/src/Kokkos_Parallel_Reduce.hpp
@@ -248,49 +248,18 @@ struct ParallelReduceAdaptor {
 
 namespace Impl {
 template <typename T>
-struct ReducerHasTestReferenceFunction {
-  template <typename E>
-  static std::true_type test_func(decltype(&E::references_scalar));
-  template <typename E>
-  static std::false_type test_func(...);
-
-  enum {
-    value = std::is_same_v<std::true_type, decltype(test_func<T>(nullptr))>
-  };
+concept ReducerHasTestReferenceFunction = Kokkos::Reducer<T> && requires(T t) {
+  { t.references_scalar() } -> std::convertible_to<bool>;
 };
 
-template <Kokkos::ExecutionSpace ExecutionSpace, class Arg>
-constexpr std::enable_if_t<
-    // constraints only necessary because SFINAE lacks subsumption
-    !ReducerHasTestReferenceFunction<Arg>::value &&
-        !Kokkos::is_view<Arg>::value,
-    // return type:
-    bool>
-parallel_reduce_needs_fence(ExecutionSpace const&, Arg const&) {
-  return true;
-}
-
-template <Kokkos::ExecutionSpace ExecutionSpace, Kokkos::Reducer Reducer>
-constexpr std::enable_if_t<
-    // equivalent to:
-    // (requires (Reducer const& r) {
-    //   { reducer.references_scalar() } -> std::convertible_to<bool>;
-    // })
-    ReducerHasTestReferenceFunction<Reducer>::value,
-    // return type:
-    bool>
-parallel_reduce_needs_fence(ExecutionSpace const&, Reducer const& reducer) {
-  return reducer.references_scalar();
-}
-
-template <Kokkos::ExecutionSpace ExecutionSpace, class ViewLike>
-constexpr std::enable_if_t<
-    // requires Kokkos::ViewLike<ViewLike>
-    Kokkos::is_view<ViewLike>::value,
-    // return type:
-    bool>
-parallel_reduce_needs_fence(ExecutionSpace const&, ViewLike const&) {
-  return false;
+template <class ResultType>
+constexpr bool parallel_reduce_needs_fence(ResultType const& result) {
+  if constexpr (ReducerHasTestReferenceFunction<ResultType>)
+    return result.references_scalar();
+  else if constexpr (Kokkos::is_view_v<ResultType>)
+    return false;
+  else
+    return true;
 }
 
 template <Kokkos::ExecutionSpace ExecutionSpace, class... Args>
@@ -298,7 +267,7 @@ struct ParallelReduceFence {
   template <class... ArgsDeduced>
   static void fence(const ExecutionSpace& ex, const std::string& name,
                     ArgsDeduced&&... args) {
-    if (Impl::parallel_reduce_needs_fence(ex, (ArgsDeduced&&)args...)) {
+    if (Impl::parallel_reduce_needs_fence((ArgsDeduced&&)args...)) {
       ex.fence(name);
     }
   }
diff --git a/lib/kokkos/core/src/Kokkos_PointerOwnership.hpp b/lib/kokkos/core/src/Kokkos_PointerOwnership.hpp
deleted file mode 100644
index d880e6b0d4c..00000000000
--- a/lib/kokkos/core/src/Kokkos_PointerOwnership.hpp
+++ /dev/null
@@ -1,38 +0,0 @@
-// SPDX-License-Identifier: Apache-2.0 WITH LLVM-exception
-// SPDX-FileCopyrightText: Copyright Contributors to the Kokkos project
-
-// Experimental unified task-data parallel manycore LDRD
-
-#ifndef KOKKOS_IMPL_PUBLIC_INCLUDE
-#include <Kokkos_Macros.hpp>
-static_assert(false,
-              "Including non-public Kokkos header files is not allowed.");
-#endif
-#ifndef KOKKOS_IMPL_POINTEROWNERSHIP_HPP
-#define KOKKOS_IMPL_POINTEROWNERSHIP_HPP
-
-#include <Kokkos_Macros.hpp>
-
-#include <Kokkos_Core_fwd.hpp>
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4
-namespace Kokkos {
-
-/// Trivial wrapper for raw pointers that express ownership.
-template <class T>
-using OwningRawPtr KOKKOS_DEPRECATED = T*;
-
-/// Trivial wrapper for raw pointers that do not express ownership.
-template <class T>
-using ObservingRawPtr KOKKOS_DEPRECATED = T*;
-
-}  // end namespace Kokkos
-#endif
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-#endif /* #ifndef KOKKOS_IMPL_POINTEROWNERSHIP_HPP */
diff --git a/lib/kokkos/core/src/Kokkos_Printf.hpp b/lib/kokkos/core/src/Kokkos_Printf.hpp
index d31e9c67210..283322c72a9 100644
--- a/lib/kokkos/core/src/Kokkos_Printf.hpp
+++ b/lib/kokkos/core/src/Kokkos_Printf.hpp
@@ -8,6 +8,8 @@
 
 #ifdef KOKKOS_ENABLE_SYCL
 #include <sycl/sycl.hpp>
+#elif defined(KOKKOS_ENABLE_NEXTSILICON)
+#include <NextSilicon/Kokkos_NextSilicon_Printf.hpp>
 #else
 #include <cstdio>
 #endif
@@ -25,6 +27,8 @@ KOKKOS_FORCEINLINE_FUNCTION void printf(const char* format, Args... args) {
     sycl::ext::oneapi::experimental::printf("%s", format);
   else
     sycl::ext::oneapi::experimental::printf(format, args...);
+#elif defined(KOKKOS_ENABLE_NEXTSILICON)
+  Impl::nextsilicon_printf(format, args...);
 #else
   if constexpr (sizeof...(Args) == 0)
     ::printf("%s", format);
diff --git a/lib/kokkos/core/src/Kokkos_Rank.hpp b/lib/kokkos/core/src/Kokkos_Rank.hpp
index e6769a6ddc3..2af98ecef23 100644
--- a/lib/kokkos/core/src/Kokkos_Rank.hpp
+++ b/lib/kokkos/core/src/Kokkos_Rank.hpp
@@ -19,8 +19,6 @@ template <unsigned N, Iterate OuterDir = Iterate::Default,
           Iterate InnerDir = Iterate::Default>
 struct Rank {
   static_assert(N != 0u, "Kokkos Error: rank 0 undefined");
-  static_assert(N != 1u,
-                "Kokkos Error: rank 1 is not a multi-dimensional range");
   static_assert(N < 9u, "Kokkos Error: Unsupported rank...");
 
   using iteration_pattern = Rank<N, OuterDir, InnerDir>;
diff --git a/lib/kokkos/core/src/Kokkos_ScratchSpace.hpp b/lib/kokkos/core/src/Kokkos_ScratchSpace.hpp
index 4e5160576a4..0d60aec1610 100644
--- a/lib/kokkos/core/src/Kokkos_ScratchSpace.hpp
+++ b/lib/kokkos/core/src/Kokkos_ScratchSpace.hpp
@@ -41,10 +41,6 @@ class ScratchMemorySpace {
   mutable int m_offset        = 0;
   mutable int m_default_level = 0;
 
-#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4
-  constexpr static int DEFAULT_ALIGNMENT_MASK = ALIGN - 1;
-#endif
-
  public:
   //! Tag this class as a memory space
   using memory_space    = ScratchMemorySpace<ExecSpace>;
@@ -54,6 +50,7 @@ class ScratchMemorySpace {
 
   using array_layout = typename ExecSpace::array_layout;
   using size_type    = typename ExecSpace::size_type;
+  using index_type   = typename ExecSpace::index_type;
 
   static constexpr const char* name() { return "ScratchMemorySpace"; }
 
diff --git a/lib/kokkos/core/src/Kokkos_Tuners.hpp b/lib/kokkos/core/src/Kokkos_Tuners.hpp
index d8a2d232f70..97806a32b62 100644
--- a/lib/kokkos/core/src/Kokkos_Tuners.hpp
+++ b/lib/kokkos/core/src/Kokkos_Tuners.hpp
@@ -71,6 +71,7 @@ struct ValueHierarchyNode {
 template <typename ValueType>
 struct ValueHierarchyNode<ValueType, void> {
   std::vector<ValueType> root_values;
+  ValueHierarchyNode() = default;
   explicit ValueHierarchyNode(std::vector<ValueType> rv)
       : root_values(std::move(rv)) {}
   void add_root_value(const ValueType& in) { root_values.push_back(in); }
@@ -184,7 +185,11 @@ template <class RootType, class Subtype>
 struct DimensionValueExtractor<ValueHierarchyNode<RootType, Subtype>> {
   static RootType get(const ValueHierarchyNode<RootType, Subtype>& dimension,
                       double fraction_to_traverse) {
-    size_t index = dimension.root_values.size() * fraction_to_traverse;
+    // Clamp the index to size - 1 to prevent out-of-bounds access
+    // if an external tuning tool returns a fraction >= 1.0
+    size_t size = dimension.root_values.size();
+    size_t index =
+        std::min(size - 1, static_cast<size_t>(size * fraction_to_traverse));
     return dimension.get_root_value(index);
   }
 };
@@ -220,7 +225,11 @@ struct GetMultidimensionalPoint<ValueHierarchyNode<ValueType, Subtype>, double,
       std::declval<std::tuple<ValueType>>(), std::declval<sub_tuple>()));
   static return_type build(const node_type& in, double fraction_to_traverse,
                            Indices... indices) {
-    size_t index         = in.sub_values.size() * fraction_to_traverse;
+    // Clamp the index to size - 1 to prevent out-of-bounds access
+    // if an external tuning tool returns a fraction >= 1.0
+    size_t size = in.sub_values.size();
+    size_t index =
+        std::min(size - 1, static_cast<size_t>(size * fraction_to_traverse));
     auto dimension_value = std::make_tuple(
         DimensionValueExtractor<node_type>::get(in, fraction_to_traverse));
     return std::tuple_cat(dimension_value,
@@ -692,8 +701,8 @@ void constrain_tile_sizes(std::map<int, Mapped>& cont,
 
 // Entry point for applying tile constraints. Filters out invalid tiles that
 // exceed hardware limits based on the rank of the policy.
-template <typename Mapped>
-void apply_tiles_constraints(std::map<int, Mapped>& cont,
+template <typename Container>
+void apply_tiles_constraints(Container& cont,
                              const std::array<int, 3>& hw_tile_limits,
                              int policy_rank) {
   std::array<int, 6> current_tile{1, 1, 1, 1, 1, 1};
@@ -715,13 +724,12 @@ struct MDRangeTuner : public ExtendableTunerMixin<MDRangeTuner<MDRangeRank>> {
           std::declval<std::vector<std::string>>()));
   TunerType tuner;
 
- public:
-  MDRangeTuner() = default;
   template <typename Functor, typename TagType, typename Calculator,
             typename... Properties>
-  MDRangeTuner(const std::string& name,
-               const Kokkos::MDRangePolicy<Properties...>& policy,
-               const Functor& functor, const TagType& tag, Calculator calc) {
+  static TunerType make_tuner(
+      const std::string& name,
+      const Kokkos::MDRangePolicy<Properties...>& policy,
+      const Functor& functor, const TagType& tag, Calculator calc) {
     SpaceDescription desc;
     int max_tile_size =
         calc.get_mdrange_max_tile_size_product(policy, functor, tag);
@@ -729,12 +737,22 @@ struct MDRangeTuner : public ExtendableTunerMixin<MDRangeTuner<MDRangeRank>> {
     Impl::fill_tile(desc, max_tile_size);
     Impl::apply_tiles_constraints(desc, policy.m_max_threads_dimensions, rank);
     std::vector<std::string> feature_names;
+    feature_names.reserve(rank);
     for (int x = 0; x < rank; ++x) {
       feature_names.push_back(name + "_tile_size_" + std::to_string(x));
     }
-    tuner = make_multidimensional_sparse_tuning_problem<max_slices>(
-        desc, feature_names);
+    return make_multidimensional_sparse_tuning_problem<max_slices>(
+        desc, std::move(feature_names));
   }
+
+ public:
+  MDRangeTuner() = default;
+  template <typename Functor, typename TagType, typename Calculator,
+            typename... Properties>
+  MDRangeTuner(const std::string& name,
+               const Kokkos::MDRangePolicy<Properties...>& policy,
+               const Functor& functor, const TagType& tag, Calculator calc)
+      : tuner(make_tuner(name, policy, functor, tag, calc)) {}
   template <typename Policy, typename Tuple, size_t... Indices>
   void set_policy_tile(Policy& policy, const Tuple& tuple,
                        const std::index_sequence<Indices...>&) {
diff --git a/lib/kokkos/core/src/Kokkos_View.hpp b/lib/kokkos/core/src/Kokkos_View.hpp
index 62245ff15b7..f346c236712 100644
--- a/lib/kokkos/core/src/Kokkos_View.hpp
+++ b/lib/kokkos/core/src/Kokkos_View.hpp
@@ -19,6 +19,7 @@ static_assert(false,
 #else
 
 #include <View/Kokkos_ViewTraits.hpp>
+#include <Kokkos_Pair.hpp>
 #include <Kokkos_MemoryTraits.hpp>
 
 // FIXME: This will eventually be removed
@@ -29,6 +30,26 @@ class ViewMapping;
 #include <View/Kokkos_ViewMapping.hpp>
 #include <Kokkos_MinMax.hpp>
 
+namespace Kokkos {
+template <class DataType, class... Properties>
+struct ViewTraits;
+
+template <class DataType, class... Properties>
+class View;
+
+template <class>
+struct is_view : public std::false_type {};
+
+template <class D, class... P>
+struct is_view<View<D, P...> > : public std::true_type {};
+
+template <class D, class... P>
+struct is_view<const View<D, P...> > : public std::true_type {};
+
+template <class T>
+inline constexpr bool is_view_v = is_view<T>::value;
+}  // namespace Kokkos
+
 // Class to provide a uniform type
 namespace Kokkos {
 namespace Impl {
@@ -39,69 +60,143 @@ template <class ParentView>
 struct ViewTracker;
 } /* namespace Impl */
 
-template <class T1, class T2>
-struct is_always_assignable_impl;
+namespace Impl {
+
+template <class TDst, class TSrc, bool same_rank = TDst::rank() == TSrc::rank()>
+struct is_assignable_extents {
+  // is it always (statically known) assignable
+  constexpr static bool value = false;
+
+  // runtime check
+  KOKKOS_FUNCTION
+  static constexpr bool runtime_value(const TDst&, const TSrc&) {
+    return false;
+  }
+};
+
+template <class IdxDst, size_t... ExtsDst, class IdxSrc, size_t... ExtsSrc>
+struct is_assignable_extents<extents<IdxDst, ExtsDst...>,
+                             extents<IdxSrc, ExtsSrc...>, true> {
+ private:
+  using dst_t = extents<IdxDst, ExtsDst...>;
+  using src_t = extents<IdxSrc, ExtsSrc...>;
+
+ public:
+  // Example:
+  //   - extents<int, dynamic_extent> is always assignable to extents<int,
+  //     dynamic_extent> extents<int, dynamic_extent> may be assignable to
+  //   - extents<int, 2>, need runtime check
+
+  // is it always (statically known)  assignable
+  constexpr static bool value =
+      ((ExtsDst == dynamic_extent || ExtsDst == ExtsSrc) && ... && true);
+
+  // runtime check
+  KOKKOS_FUNCTION
+  static constexpr bool runtime_value(const dst_t&, const src_t& src) {
+    if constexpr ((dst_t::rank() == 0) || value) {
+      return true;
+    } else {
+      using rank_type = typename dst_t::rank_type;
+      for (rank_type r = 0; r < dst_t::rank(); r++)
+        if (!(dst_t::static_extent(r) == dynamic_extent ||
+              dst_t::static_extent(r) == src.extent(r)))
+          return false;
+      return true;
+    }
+  }
+};
+
+template <class TDst, class TSrc, bool same_rank = TDst::rank() == TSrc::rank()>
+struct is_assignable_view {
+  // is it always (statically known) assignable
+  constexpr static bool value = false;
+};
 
 template <class... ViewTDst, class... ViewTSrc>
-struct is_always_assignable_impl<Kokkos::View<ViewTDst...>,
-                                 Kokkos::View<ViewTSrc...> > {
-  using dst_mdspan = typename Kokkos::View<ViewTDst...>::mdspan_type;
-  using src_mdspan = typename Kokkos::View<ViewTSrc...>::mdspan_type;
+struct is_assignable_view<View<ViewTDst...>, View<ViewTSrc...>, true> {
+ private:
+  using dst_t      = View<ViewTDst...>;
+  using src_t      = View<ViewTSrc...>;
+  using dst_mdspan = typename View<ViewTDst...>::mdspan_type;
+  using src_mdspan = typename View<ViewTSrc...>::mdspan_type;
+  using is_assignable_exts_t =
+      is_assignable_extents<typename dst_t::extents_type,
+                            typename src_t::extents_type>;
 
+ public:
+  // is it always (statically known) assignable
   constexpr static bool value =
       std::is_constructible_v<dst_mdspan, src_mdspan> &&
-      static_cast<int>(Kokkos::View<ViewTDst...>::rank_dynamic) >=
-          static_cast<int>(Kokkos::View<ViewTSrc...>::rank_dynamic);
+      is_assignable_exts_t::value;
 };
+}  // namespace Impl
 
-template <class View1, class View2>
-using is_always_assignable = is_always_assignable_impl<
-    std::remove_reference_t<View1>,
-    std::remove_const_t<std::remove_reference_t<View2> > >;
+// Don't remove const from destination, since you can't assign
+// to a 'const View<...>'
+template <class DstView, class SrcView>
+using is_always_assignable = Impl::is_assignable_view<
+    std::remove_volatile_t<std::remove_reference_t<DstView> >,
+    std::remove_cvref_t<SrcView> >;
 
 template <class T1, class T2>
 inline constexpr bool is_always_assignable_v =
     is_always_assignable<T1, T2>::value;
 
-template <class... ViewTDst, class... ViewTSrc>
-constexpr bool is_assignable(const Kokkos::View<ViewTDst...>& dst,
-                             const Kokkos::View<ViewTSrc...>& src) {
-  using dst_mdspan = typename Kokkos::View<ViewTDst...>::mdspan_type;
-  using src_mdspan = typename Kokkos::View<ViewTSrc...>::mdspan_type;
-
-  return is_always_assignable_v<Kokkos::View<ViewTDst...>,
-                                Kokkos::View<ViewTSrc...> > ||
-         (std::is_constructible_v<dst_mdspan, src_mdspan> &&
-          ((dst_mdspan::rank_dynamic() >= 1) ||
-           (dst.static_extent(0) == src.extent(0))) &&
-          ((dst_mdspan::rank_dynamic() >= 2) ||
-           (dst.static_extent(1) == src.extent(1))) &&
-          ((dst_mdspan::rank_dynamic() >= 3) ||
-           (dst.static_extent(2) == src.extent(2))) &&
-          ((dst_mdspan::rank_dynamic() >= 4) ||
-           (dst.static_extent(3) == src.extent(3))) &&
-          ((dst_mdspan::rank_dynamic() >= 5) ||
-           (dst.static_extent(4) == src.extent(4))) &&
-          ((dst_mdspan::rank_dynamic() >= 6) ||
-           (dst.static_extent(5) == src.extent(5))) &&
-          ((dst_mdspan::rank_dynamic() >= 7) ||
-           (dst.static_extent(6) == src.extent(6))) &&
-          ((dst_mdspan::rank_dynamic() == 8) ||
-           (dst.static_extent(7) == src.extent(7))));
+// FIXME: this should be a device callable function
+template <class DstView, class SrcView>
+  requires(is_view_v<DstView> && is_view_v<SrcView> &&
+           !std::is_const_v<DstView>)
+constexpr bool is_assignable(DstView& dst, const SrcView& src) {
+  using is_assignable_exts_t =
+      Impl::is_assignable_extents<typename DstView::extents_type,
+                                  typename SrcView::extents_type>;
+  return std::is_constructible_v<typename DstView::mdspan_type,
+                                 typename SrcView::mdspan_type> &&
+         is_assignable_exts_t::runtime_value(dst.extents(), src.extents());
+}
+
+template <class DstView, class SrcView>
+  requires(is_view_v<DstView> && is_view_v<SrcView> && std::is_const_v<DstView>)
+constexpr bool is_assignable(DstView&, const SrcView&) {
+  return false;
 }
 
 namespace Impl {
-template <class... Properties>
+// primary template handles traditional View template arguments
+template <class DataType, class... Properties>
 struct BasicViewFromTraits {
-  using view_traits        = ViewTraits<Properties...>;
+  using view_traits        = ViewTraits<DataType, Properties...>;
   using mdspan_view_traits = MDSpanViewTraits<view_traits>;
   using element_type       = typename view_traits::value_type;
   using extents_type       = typename mdspan_view_traits::extents_type;
   using layout_type        = typename mdspan_view_traits::mdspan_layout_type;
   using accessor_type      = typename mdspan_view_traits::accessor_type;
-
+  using data_type          = DataType;
   using type =
       BV::BasicView<element_type, extents_type, layout_type, accessor_type>;
+  static constexpr bool mdspan_style_args = false;
+};
+
+// specialization handles mdspan style View template arguments
+template <class ElementType, class IndexType, size_t... Extents,
+          class LayoutType, class Accessor>
+struct BasicViewFromTraits<ElementType, extents<IndexType, Extents...>,
+                           LayoutType, Accessor> {
+  using type = BV::BasicView<ElementType, extents<IndexType, Extents...>,
+                             LayoutType, Accessor>;
+  using element_type  = typename type::element_type;
+  using extents_type  = typename type::extents_type;
+  using layout_type   = typename type::mdspan_type::layout_type;
+  using accessor_type = typename type::accessor_type;
+  using data_type =
+      typename DataTypeFromExtents<element_type, extents_type>::type;
+  using view_traits =
+      ViewTraits<data_type, typename ArrayLayoutFromLayout<layout_type>::type,
+                 typename accessor_type::memory_space,
+                 MemoryTraitsFromAccessor<accessor_type> >;
+  using mdspan_view_traits                = MDSpanViewTraits<view_traits>;
+  static constexpr bool mdspan_style_args = true;
 };
 
 // Helper function to deal with cases where the data handle is
@@ -115,25 +210,116 @@ KOKKOS_INLINE_FUNCTION constexpr auto ptr_from_data_handle(
   static_assert(std::is_pointer_v<HandleType>);
   return handle;
 }
-}  // namespace Impl
 
-template <class DataType, class... Properties>
-struct ViewTraits;
+template <class LView, class RView, size_t... I>
+KOKKOS_INLINE_FUNCTION constexpr bool view_equal_extents_impl(
+    const LView& lhs, const RView& rhs, std::index_sequence<I...>) {
+  return ((lhs.extent(I) == rhs.extent(I)) && ...);
+}
 
-template <class DataType, class... Properties>
-class View;
+// Helper to define the nested View types inside the View class
+// These differ based on whether a hooks policy is used, and whether
+// legacy style template arguments or mdspan-style template arguments
+// are used.
+template <class ViewType, bool HasHooksPolicy, bool MDSpanStyleArgs>
+struct ViewTypeDefs;
+
+// Hooks Policy + Legacy Style Arguments
+template <class ViewType>
+struct ViewTypeDefs<ViewType, true, false> {
+  using traits        = typename ViewType::traits;
+  using array_layout  = typename traits::array_layout;
+  using device_type   = typename traits::device_type;
+  using hooks_policy  = typename traits::hooks_policy;
+  using memory_traits = typename traits::memory_traits;
 
-template <class>
-struct is_view : public std::false_type {};
+  //----------------------------------------
+  // Compatible view of a data type
+  using type = View<typename traits::data_type, array_layout, device_type,
+                    hooks_policy, memory_traits>;
 
-template <class D, class... P>
-struct is_view<View<D, P...> > : public std::true_type {};
+  // Compatible view of const data type
+  using const_type = View<typename traits::const_data_type, array_layout,
+                          device_type, hooks_policy, memory_traits>;
 
-template <class D, class... P>
-struct is_view<const View<D, P...> > : public std::true_type {};
+  // Compatible view of non-const data type
+  using non_const_type =
+      View<typename traits::non_const_data_type, array_layout, device_type,
+           hooks_policy, memory_traits>;
 
-template <class T>
-inline constexpr bool is_view_v = is_view<T>::value;
+  // Compatible host mirror view
+  using host_mirror_type =
+      View<typename traits::non_const_data_type, array_layout,
+           Device<DefaultHostExecutionSpace,
+                  typename traits::host_mirror_space::memory_space>,
+           hooks_policy>;
+};
+
+// No Hooks Policy + Legacy Style Arguments
+template <class ViewType>
+struct ViewTypeDefs<ViewType, false, false> {
+  using traits        = typename ViewType::traits;
+  using array_layout  = typename traits::array_layout;
+  using device_type   = typename traits::device_type;
+  using memory_traits = typename traits::memory_traits;
+
+  //----------------------------------------
+  // Compatible view of a data type
+  using type = View<typename traits::data_type, array_layout, device_type,
+                    memory_traits>;
+
+  // Compatible view of const data type
+  using const_type = View<typename traits::const_data_type, array_layout,
+                          device_type, memory_traits>;
+
+  // Compatible view of non-const data type
+  using non_const_type = View<typename traits::non_const_data_type,
+                              array_layout, device_type, memory_traits>;
+
+  // Compatible host mirror view
+  using host_mirror_type =
+      View<typename traits::non_const_data_type, array_layout,
+           Device<DefaultHostExecutionSpace,
+                  typename traits::host_mirror_space::memory_space> >;
+};
+
+// MDspan Style Arguments - hooks policy would be encoded in accessor
+// so this is independent of that parameter value
+template <class ViewType, bool HasHooksPolicy>
+struct ViewTypeDefs<ViewType, HasHooksPolicy, true> {
+  using element_type           = typename ViewType::element_type;
+  using non_const_element_type = std::remove_const_t<element_type>;
+  using extents_type           = typename ViewType::extents_type;
+  using layout_type            = typename ViewType::layout_type;
+
+  //----------------------------------------
+  // Compatible view of a data type
+  using type = View<element_type, extents_type, layout_type,
+                    typename ViewType::accessor_type>;
+
+  // Compatible view of const data type
+  using const_type =
+      View<const element_type, extents_type, layout_type,
+           Kokkos::Experimental::Accessor<const element_type,
+                                          typename ViewType::memory_space,
+                                          typename ViewType::memory_traits> >;
+
+  // Compatible view of non-const data type
+  using non_const_type =
+      View<non_const_element_type, extents_type, layout_type,
+           Kokkos::Experimental::Accessor<non_const_element_type,
+                                          typename ViewType::memory_space,
+                                          typename ViewType::memory_traits> >;
+
+  // Compatible host mirror view
+  using host_mirror_type =
+      View<non_const_element_type, extents_type, layout_type,
+           Kokkos::Experimental::Accessor<
+               non_const_element_type,
+               typename ViewType::host_mirror_space::memory_space> >;
+};
+
+}  // namespace Impl
 
 // FIXME spurious warnings like
 // error: 'SR.14123' may be used uninitialized [-Werror=maybe-uninitialized]
@@ -143,8 +329,12 @@ inline constexpr bool is_view_v = is_view<T>::value;
 #pragma GCC diagnostic ignored "-Wuninitialized"
 #endif
 
-template <class DataType, class... Properties>
-class View : public Impl::BasicViewFromTraits<DataType, Properties...>::type {
+// DataOrElementType can be either the classic Kokkos DataType including the
+// rank information or the mdspan compatible element type if mdspan style
+// arguments are used.
+template <class DataOrElementType, class... Properties>
+class View
+    : public Impl::BasicViewFromTraits<DataOrElementType, Properties...>::type {
   // We are deriving from BasicView, but need a helper to translate
   // View template parameters to BasicView template parameters
  private:
@@ -153,8 +343,9 @@ class View : public Impl::BasicViewFromTraits<DataType, Properties...>::type {
   template <typename V>
   friend struct Kokkos::Impl::ViewTracker;
 
-  using base_t =
-      typename Impl::BasicViewFromTraits<DataType, Properties...>::type;
+  using basic_view_from_traits =
+      Impl::BasicViewFromTraits<DataOrElementType, Properties...>;
+  using base_t = typename basic_view_from_traits::type;
 
   using base_t::m_acc;
   using base_t::m_map;
@@ -164,10 +355,11 @@ class View : public Impl::BasicViewFromTraits<DataType, Properties...>::type {
   using base_t::base_t;
 
   // typedefs originally from ViewTraits
-  using traits               = ViewTraits<DataType, Properties...>;
+  using traits = typename basic_view_from_traits::view_traits;
+
   using const_value_type     = typename traits::const_value_type;
   using non_const_value_type = typename traits::non_const_value_type;
-  using data_type            = DataType;
+  using data_type            = typename basic_view_from_traits::data_type;
   using const_data_type      = typename traits::const_data_type;
   using non_const_data_type  = typename traits::non_const_data_type;
   using view_tracker_type    = Impl::ViewTracker<View>;
@@ -192,9 +384,8 @@ class View : public Impl::BasicViewFromTraits<DataType, Properties...>::type {
       std::declval<typename base_t::data_handle_type>()));
 
  private:
-  using raw_allocation_value_type = std::remove_pointer_t<pointer_type>;
-  using hooks_policy =
-      typename Impl::ViewHooksFromTraits<DataType, Properties...>::type;
+  using raw_allocation_value_type        = std::remove_pointer_t<pointer_type>;
+  using hooks_policy                     = typename traits::hooks_policy;
   static constexpr bool has_hooks_policy = !std::is_void_v<hooks_policy>;
 
  public:
@@ -212,15 +403,16 @@ class View : public Impl::BasicViewFromTraits<DataType, Properties...>::type {
   using reference_type = typename base_t::reference;
   using typename base_t::data_handle_type;
 
-  //----------------------------------------
-  // Compatible view of a data type
-  using type = std::conditional_t<
-      has_hooks_policy,
-      View<typename traits::data_type, typename traits::array_layout,
-           typename traits::device_type, typename traits::hooks_policy,
-           typename traits::memory_traits>,
-      View<typename traits::data_type, typename traits::array_layout,
-           typename traits::device_type, typename traits::memory_traits> >;
+ private:
+  using view_types =
+      Impl::ViewTypeDefs<View, has_hooks_policy,
+                         basic_view_from_traits::mdspan_style_args>;
+
+ public:
+  using type             = typename view_types::type;
+  using const_type       = typename view_types::const_type;
+  using non_const_type   = typename view_types::non_const_type;
+  using host_mirror_type = typename view_types::host_mirror_type;
 
 #ifdef KOKKOS_ENABLE_DEPRECATED_CODE_5
   //----------------------------------------
@@ -228,35 +420,6 @@ class View : public Impl::BasicViewFromTraits<DataType, Properties...>::type {
   using array_type KOKKOS_DEPRECATED_WITH_COMMENT("Use type instead.") = type;
 #endif
 
-  // Compatible view of const data type
-  using const_type = std::conditional_t<
-      has_hooks_policy,
-      View<typename traits::const_data_type, typename traits::array_layout,
-           typename traits::device_type, typename traits::hooks_policy,
-           typename traits::memory_traits>,
-      View<typename traits::const_data_type, typename traits::array_layout,
-           typename traits::device_type, typename traits::memory_traits> >;
-
-  // Compatible view of non-const data type
-  using non_const_type = std::conditional_t<
-      has_hooks_policy,
-      View<typename traits::non_const_data_type, typename traits::array_layout,
-           typename traits::device_type, typename traits::hooks_policy,
-           typename traits::memory_traits>,
-      View<typename traits::non_const_data_type, typename traits::array_layout,
-           typename traits::device_type, typename traits::memory_traits> >;
-
-  // Compatible host mirror view
-  using host_mirror_type = std::conditional_t<
-      has_hooks_policy,
-      View<typename traits::non_const_data_type, typename traits::array_layout,
-           Device<DefaultHostExecutionSpace,
-                  typename traits::host_mirror_space::memory_space>,
-           typename traits::hooks_policy>,
-      View<typename traits::non_const_data_type, typename traits::array_layout,
-           Device<DefaultHostExecutionSpace,
-                  typename traits::host_mirror_space::memory_space> > >;
-
 #ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4
   /** \brief  Compatible HostMirror view */
   using HostMirror KOKKOS_DEPRECATED_WITH_COMMENT(
@@ -292,47 +455,7 @@ class View : public Impl::BasicViewFromTraits<DataType, Properties...>::type {
         base_t::mapping());
   }
 
-  // clang-format off
-#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use stride(0) instead") KOKKOS_FUNCTION constexpr size_t stride_0() const { return stride(0); }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use stride(1) instead") KOKKOS_FUNCTION constexpr size_t stride_1() const { return stride(1); }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use stride(2) instead") KOKKOS_FUNCTION constexpr size_t stride_2() const { return stride(2); }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use stride(3) instead") KOKKOS_FUNCTION constexpr size_t stride_3() const { return stride(3); }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use stride(4) instead") KOKKOS_FUNCTION constexpr size_t stride_4() const { return stride(4); }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use stride(5) instead") KOKKOS_FUNCTION constexpr size_t stride_5() const { return stride(5); }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use stride(6) instead") KOKKOS_FUNCTION constexpr size_t stride_6() const { return stride(6); }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use stride(7) instead") KOKKOS_FUNCTION constexpr size_t stride_7() const { return stride(7); }
-#endif
-  // clang-format on
-
-  template <typename iType>
-  KOKKOS_INLINE_FUNCTION constexpr std::enable_if_t<std::is_integral_v<iType>,
-                                                    size_t>
-  stride(iType r) const {
-    // base class doesn't have constraint
-    // FIXME: Eventually we need to deprecate this behavior and just use
-    // BasicView implementation
-#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4
-    using LayoutType = typename mdspan_type::layout_type;
-    if (r >= static_cast<iType>(rank())) {
-      if constexpr (rank() == 0) return 1;
-      if constexpr (std::is_same_v<LayoutType, layout_right> ||
-                    Impl::IsLayoutRightPadded<LayoutType>::value) {
-        return 1;
-      }
-      if constexpr (std::is_same_v<LayoutType, layout_left> ||
-                    Impl::IsLayoutLeftPadded<LayoutType>::value) {
-        return base_t::stride(rank() - 1) * extent(rank() - 1);
-      }
-      if constexpr (std::is_same_v<LayoutType, layout_stride>) {
-        return 0;
-      }
-    }
-#else
-    KOKKOS_ASSERT(r < static_cast<iType>(rank()));
-#endif
-    return base_t::stride(r);
-  }
+  using base_t::stride;
 
   template <typename iType>
   KOKKOS_INLINE_FUNCTION void stride([[maybe_unused]] iType* const s) const {
@@ -370,7 +493,7 @@ class View : public Impl::BasicViewFromTraits<DataType, Properties...>::type {
   }
 
   KOKKOS_INLINE_FUNCTION constexpr int extent_int(size_t r) const {
-    return static_cast<int>(base_t::extent(r));
+    return static_cast<int>(this->extent(r));
   }
   //----------------------------------------
   // Allow specializations to query their specialized map
@@ -524,8 +647,16 @@ class View : public Impl::BasicViewFromTraits<DataType, Properties...>::type {
 #endif
 
  public:
+  template <class... OtherIndexTypes>
+    requires(basic_view_from_traits::mdspan_style_args)
+  KOKKOS_FUNCTION constexpr reference_type operator()(
+      OtherIndexTypes... idx) const {
+    return base_t::operator()(idx...);
+  }
+
   template <class... OtherIndexTypes>
     requires(
+        !basic_view_from_traits::mdspan_style_args &&
         (std::is_convertible_v<OtherIndexTypes, index_type> && ...) &&
         (std::is_nothrow_constructible_v<index_type, OtherIndexTypes> && ...) &&
         (sizeof...(OtherIndexTypes) == rank()) &&
@@ -544,6 +675,7 @@ class View : public Impl::BasicViewFromTraits<DataType, Properties...>::type {
 
   template <class... OtherIndexTypes>
     requires(
+        !basic_view_from_traits::mdspan_style_args &&
         (std::is_convertible_v<OtherIndexTypes, index_type> && ...) &&
         (std::is_nothrow_constructible_v<index_type, OtherIndexTypes> && ...) &&
         (sizeof...(OtherIndexTypes) == rank()) &&
@@ -694,7 +826,8 @@ class View : public Impl::BasicViewFromTraits<DataType, Properties...>::type {
 // Define the workaround here since this condition will be re-used.
 // We undef KOKKOS_IMPL_VIEW_HOOKS_NVCC_WORKAROUND later.
 #if defined(KOKKOS_COMPILER_NVCC) || defined(KOKKOS_COMPILER_NVHPC) || \
-    (defined(KOKKOS_COMPILER_CLANG) && defined(KOKKOS_ENABLE_CUDA))
+    (defined(KOKKOS_COMPILER_CLANG) && KOKKOS_COMPILER_CLANG < 1600 && \
+     defined(KOKKOS_ENABLE_CUDA))
 #define KOKKOS_IMPL_VIEW_HOOKS_NVCC_WORKAROUND 1
 #endif
 #ifdef KOKKOS_IMPL_VIEW_HOOKS_NVCC_WORKAROUND
@@ -838,6 +971,14 @@ class View : public Impl::BasicViewFromTraits<DataType, Properties...>::type {
   // may assign unmanaged from managed.
 
   template <class RT, class... RP, class Arg0, class... Args>
+  View(const View<RT, RP...>& src_view, const Arg0 arg0, Args... args)
+      : base_t(Impl::subview_ctor_tag, src_view,
+               Impl::convert_to_kokkos_pair_if_std_pair(arg0),
+               Impl::convert_to_kokkos_pair_if_std_pair(args)...) {}
+
+  // std::pair isn't device-compatible
+  template <class RT, class... RP, class Arg0, class... Args>
+    requires(!Impl::ContainsStdPair<Arg0, Args...>)
   KOKKOS_INLINE_FUNCTION View(const View<RT, RP...>& src_view, const Arg0 arg0,
                               Args... args)
       : base_t(Impl::subview_ctor_tag, src_view, arg0, args...) {}
@@ -920,12 +1061,17 @@ class View : public Impl::BasicViewFromTraits<DataType, Properties...>::type {
             Impl::mapping_from_array_layout<typename mdspan_type::mapping_type>(
                 arg_layout)) {}
 
+  // Need both rvalue and lvalue versions of ctors which take
+  // things that are convertible to pointer_type.
+  // Can't take P by value since that would prevent value semantic
+  // types that allow implicit extraction of their ptr.
   template <class P, class... Args>
     requires(!std::is_null_pointer_v<P> &&
              std::is_convertible_v<P, pointer_type> &&
-             std::is_constructible_v<typename base_t::data_handle_type, P> &&
-             sizeof...(Args) != rank() + 1)
-  KOKKOS_FUNCTION explicit View(P ptr_, Args... args)
+             std::is_constructible_v<typename base_t::data_handle_type,
+                                     pointer_type> &&
+             ((sizeof...(Args)) != rank() + 1))
+  KOKKOS_FUNCTION explicit View(P&& ptr_, Args... args)
       : View(Kokkos::view_wrap(static_cast<pointer_type>(ptr_)), args...) {}
 
   // Special function to be preferred over the above for string literals
@@ -1051,16 +1197,15 @@ class View : public Impl::BasicViewFromTraits<DataType, Properties...>::type {
 #endif
 
   template <class... Args>
-  View(std::enable_if_t<
+    requires(
 #ifndef KOKKOS_COMPILER_MSVC
-           ((sizeof...(Args)) != rank() + 1) &&
-               (std::is_constructible_v<size_t, Args> && ... && true),
+        ((sizeof...(Args)) != rank() + 1) &&
+        (std::is_constructible_v<size_t, Args> && ... && true)
 #else
-           msvc_workaround_ctor_condition_1<Args...>(),
+        msvc_workaround_ctor_condition_1<Args...>()
 #endif
-           const std::string&>
-           arg_label,
-       const Args... args)
+            )
+  View(const std::string& arg_label, const Args... args)
 #ifdef KOKKOS_COMPILER_INTEL_LLVM  // FIXME_INTEL
       // Eventually we want to get rid of the array_layout thing entirely.
       // For now this avoids a bug in the intel compiler 2024.2, and 2025 tested
@@ -1106,16 +1251,15 @@ class View : public Impl::BasicViewFromTraits<DataType, Properties...>::type {
 
  public:
   template <class... Args>
-  View(std::enable_if_t<
+    requires(
 #ifndef KOKKOS_COMPILER_MSVC
-           ((sizeof...(Args)) == rank() + 1) &&
-               (std::is_constructible_v<size_t, Args> && ... && true),
+        ((sizeof...(Args)) == rank() + 1) &&
+        (std::is_constructible_v<size_t, Args> && ... && true)
 #else
-           msvc_workaround_ctor_condition_2<Args...>(),
+        msvc_workaround_ctor_condition_2<Args...>()
 #endif
-           const std::string&>
-           arg_label,
-       const Args... args)
+            )
+  View(const std::string& arg_label, const Args... args)
       : View(
             view_alloc_from_label_and_integrals(
                 std::bool_constant<traits::impl_is_customized>(), arg_label,
@@ -1132,17 +1276,15 @@ class View : public Impl::BasicViewFromTraits<DataType, Properties...>::type {
   }
 
   template <class... Args>
-  KOKKOS_FUNCTION View(
-      std::enable_if_t<
+    requires(
 #ifndef KOKKOS_COMPILER_MSVC
-          ((sizeof...(Args)) == rank() + 1) &&
-              (std::is_constructible_v<size_t, Args> && ... && true),
+        ((sizeof...(Args)) == rank() + 1) &&
+        (std::is_constructible_v<size_t, Args> && ... && true)
 #else
-           msvc_workaround_ctor_condition_2<Args...>(),
+           msvc_workaround_ctor_condition_2<Args...>()
 #endif
-          const pointer_type&>
-          arg_ptr,
-      const Args... args)
+            )
+  KOKKOS_FUNCTION View(const pointer_type& arg_ptr, const Args... args)
       : View(
             Kokkos::view_wrap(arg_ptr,
                               Kokkos::Impl::AccessorArg_t{
@@ -1419,19 +1561,23 @@ class View : public Impl::BasicViewFromTraits<DataType, Properties...>::type {
 
   KOKKOS_FUNCTION
   constexpr typename base_t::index_type extent(size_t r) const noexcept {
+#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_5
     // casting to int to avoid warning for pointless comparison of unsigned
     // with 0
     if (static_cast<int>(r) >= static_cast<int>(base_t::extents_type::rank()))
       return 1;
+#endif
     return base_t::extent(r);
   }
 
   KOKKOS_FUNCTION
   static constexpr size_t static_extent(size_t r) noexcept {
+#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_5
     // casting to int to avoid warning for pointless comparison of unsigned
     // with 0
     if (static_cast<int>(r) >= static_cast<int>(base_t::extents_type::rank()))
       return 1;
+#endif
     size_t value = base_t::extents_type::static_extent(r);
     return value == Kokkos::dynamic_extent ? 0 : value;
   }
@@ -1493,6 +1639,13 @@ struct ApplyToViewOfStaticRank {
 //----------------------------------------------------------------------------
 
 template <class D, class... P, class... Args>
+auto subview(const View<D, P...>& src, Args... args) {
+  return subview(src, Impl::convert_to_kokkos_pair_if_std_pair(args)...);
+}
+
+// std::pair isn't device-compatible
+template <class D, class... P, class... Args>
+  requires(!Impl::ContainsStdPair<Args...>)
 KOKKOS_INLINE_FUNCTION auto subview(const View<D, P...>& src, Args... args) {
   static_assert(View<D, P...>::rank == sizeof...(Args),
                 "subview requires one argument for each source View rank");
@@ -1504,6 +1657,39 @@ KOKKOS_INLINE_FUNCTION auto subview(const View<D, P...>& src, Args... args) {
       Args...>::type(src, args...);
 }
 
+#ifdef KOKKOS_ENABLE_IMPL_MDSPAN
+// Constructing the return type inline in the subview function body
+// led to compiler errors with CUDA 12.2 - related to the weird issue
+// where it tries to inject C++ Ranges function somewhere
+// However, this does not make the code more complex so I use the extra
+// struct unconditionally.
+namespace Impl {
+template <class V, class... Slices>
+struct SubviewReturnType {
+  using sub_mapping_t =
+      decltype(submdspan_mapping(std::declval<typename V::mapping_type>(),
+                                 transform_kokkos_slice_to_mdspan_slice(
+                                     std::declval<Slices>())...)
+                   .mapping);
+  using sub_extents_t  = typename sub_mapping_t::extents_type;
+  using sub_layout_t   = typename sub_mapping_t::layout_type;
+  using sub_accessor_t = typename V::accessor_type::offset_policy;
+  using sub_view_t = View<typename V::element_type, sub_extents_t, sub_layout_t,
+                          sub_accessor_t>;
+};
+}  // namespace Impl
+
+// std::pair isn't device-compatible
+template <class E, class I, size_t... Exts, class L, class A, class... Slices>
+  requires(!Impl::ContainsStdPair<Slices...>)
+KOKKOS_INLINE_FUNCTION auto subview(
+    const View<E, Kokkos::extents<I, Exts...>, L, A>& src, Slices... slices) {
+  using sub_view_t = typename Impl::SubviewReturnType<
+      View<E, Kokkos::extents<I, Exts...>, L, A>, Slices...>::sub_view_t;
+  return sub_view_t(src, slices...);
+}
+#endif
+
 template <class V, class... Args>
 using Subview = decltype(subview(std::declval<V>(), std::declval<Args>()...));
 
@@ -1520,6 +1706,8 @@ KOKKOS_INLINE_FUNCTION bool operator==(const View<LT, LP...>& lhs,
   // Same data, layout, dimensions
   using lhs_traits = ViewTraits<LT, LP...>;
   using rhs_traits = ViewTraits<RT, RP...>;
+  using lhs_view   = View<LT, LP...>;
+  using rhs_view   = View<RT, RP...>;
 
   return std::is_same_v<typename lhs_traits::const_value_type,
                         typename rhs_traits::const_value_type> &&
@@ -1527,12 +1715,10 @@ KOKKOS_INLINE_FUNCTION bool operator==(const View<LT, LP...>& lhs,
                         typename rhs_traits::array_layout> &&
          std::is_same_v<typename lhs_traits::memory_space,
                         typename rhs_traits::memory_space> &&
-         View<LT, LP...>::rank() == View<RT, RP...>::rank() &&
-         lhs.data() == rhs.data() && lhs.span() == rhs.span() &&
-         lhs.extent(0) == rhs.extent(0) && lhs.extent(1) == rhs.extent(1) &&
-         lhs.extent(2) == rhs.extent(2) && lhs.extent(3) == rhs.extent(3) &&
-         lhs.extent(4) == rhs.extent(4) && lhs.extent(5) == rhs.extent(5) &&
-         lhs.extent(6) == rhs.extent(6) && lhs.extent(7) == rhs.extent(7);
+         lhs_view::rank() == rhs_view::rank() && lhs.data() == rhs.data() &&
+         lhs.span() == rhs.span() &&
+         Kokkos::Impl::view_equal_extents_impl(
+             lhs, rhs, std::make_index_sequence<lhs_view::rank()>{});
 }
 
 template <class LT, class... LP, class RT, class... RP>
@@ -1543,6 +1729,22 @@ KOKKOS_INLINE_FUNCTION bool operator!=(const View<LT, LP...>& lhs,
 
 } /* namespace Kokkos */
 
+// ViewTraits handling if the arguments are mdspan style args
+// This is not circular: View will translate mdspan style args to original style
+// before creating its internal ViewTraits typedef
+// The reason we need this is that in certain places we create ViewTraits from
+// the template arguments of passed in Views (like in deep_copy).
+namespace Kokkos {
+template <class ElementType, class IndexType, size_t... Extents, class... Prop>
+struct ViewTraits<ElementType, extents<IndexType, Extents...>, Prop...>
+    : public View<ElementType, extents<IndexType, Extents...>,
+                  Prop...>::traits {
+  static_assert(sizeof...(Prop) == 2,
+                "When using mdspan arguments in View, both Layout and Accessor "
+                "must be specified explicitly.");
+};
+}  // namespace Kokkos
+
 // FIXME: https://github.com/kokkos/kokkos/issues/7736 We may want to move these
 // out
 #include <View/Kokkos_ViewCommonType.hpp>
@@ -1552,5 +1754,5 @@ KOKKOS_INLINE_FUNCTION bool operator!=(const View<LT, LP...>& lhs,
 //----------------------------------------------------------------------------
 //----------------------------------------------------------------------------
 
-#endif /* KOKKOS_ENABLE_IMPL_VIEW_LEGACY */
+#endif /* !KOKKOS_ENABLE_IMPL_VIEW_LEGACY */
 #endif /* #ifndef KOKKOS_VIEW_HPP */
diff --git a/lib/kokkos/core/src/NextSilicon/Kokkos_NextSilicon.cpp b/lib/kokkos/core/src/NextSilicon/Kokkos_NextSilicon.cpp
new file mode 100644
index 00000000000..8b3599bfd39
--- /dev/null
+++ b/lib/kokkos/core/src/NextSilicon/Kokkos_NextSilicon.cpp
@@ -0,0 +1,68 @@
+// SPDX-License-Identifier: Apache-2.0 WITH LLVM-exception
+// SPDX-FileCopyrightText: Copyright Contributors to the Kokkos project
+
+#define KOKKOS_IMPL_PUBLIC_INCLUDE
+
+#include <NextSilicon/Kokkos_NextSilicon.hpp>
+#include <NextSilicon/Kokkos_NextSilicon_Instance.hpp>
+#include <impl/Kokkos_Profiling.hpp>
+#include <impl/Kokkos_ExecSpaceManager.hpp>
+#include <impl/Kokkos_CheckUsage.hpp>
+
+#include <nextapi/parallelism.hpp>
+#include <ostream>
+
+Kokkos::Experimental::NextSilicon::NextSilicon()
+    : m_space_instance(
+          (Kokkos::Impl::check_execution_space_constructor_precondition(name()),
+           Impl::NextSiliconInternal::default_instance)) {}
+
+Kokkos::Experimental::NextSilicon::~NextSilicon() {
+  Kokkos::Impl::check_execution_space_destructor_precondition(name());
+}
+
+void Kokkos::Experimental::NextSilicon::impl_initialize(
+    InitializationSettings const& /*settings*/) {
+  Impl::NextSiliconInternal::default_instance =
+      Kokkos::Impl::HostSharedPtr(new Impl::NextSiliconInternal);
+}
+
+void Kokkos::Experimental::NextSilicon::impl_finalize() {
+  Impl::NextSiliconInternal::default_instance = nullptr;
+}
+
+void Kokkos::Experimental::NextSilicon::print_configuration(
+    std::ostream& os, bool /* verbose */) const {
+  os << "Device Execuction Space:\n";
+  os << "  KOKKOS_ENABLE_NEXTSILICON: yes\n";
+
+  os << "\nNextSilicon Runtime Configuration:\n";
+  m_space_instance->print_configuration(os);
+}
+
+void Kokkos::Experimental::NextSilicon::fence(std::string const& name) const {
+  m_space_instance->fence(name);
+}
+
+void Kokkos::Experimental::NextSilicon::impl_static_fence(
+    std::string const& name) {
+  Kokkos::Tools::Experimental::Impl::profile_fence_event<
+      Kokkos::Experimental::NextSilicon>(
+      name,
+      Kokkos::Tools::Experimental::SpecialSynchronizationCases::
+          GlobalDeviceSynchronization,
+      [&]() { /*FIXME_NEXTSILICON*/ });
+}
+
+uint32_t Kokkos::Experimental::NextSilicon::impl_instance_id() const noexcept {
+  return m_space_instance->instance_id();
+}
+
+namespace Kokkos {
+namespace Impl {
+
+// 180 is after OpenACC (170)
+int g_nextsilicon_space_factory_initialized =
+    initialize_space_factory<Experimental::NextSilicon>("180_NextSilicon");
+}  // namespace Impl
+}  // Namespace Kokkos
diff --git a/lib/kokkos/core/src/NextSilicon/Kokkos_NextSilicon.hpp b/lib/kokkos/core/src/NextSilicon/Kokkos_NextSilicon.hpp
new file mode 100644
index 00000000000..23118c9a9d8
--- /dev/null
+++ b/lib/kokkos/core/src/NextSilicon/Kokkos_NextSilicon.hpp
@@ -0,0 +1,99 @@
+// SPDX-License-Identifier: Apache-2.0 WITH LLVM-exception
+// SPDX-FileCopyrightText: Copyright Contributors to the Kokkos project
+
+#ifndef KOKKOS_NEXTSILICON_HPP
+#define KOKKOS_NEXTSILICON_HPP
+
+#include <nextapi/intrinsics.h>
+
+#include <NextSilicon/Kokkos_NextSilicon_Instance.hpp>
+#include <NextSilicon/Kokkos_NextSiliconSpace.hpp>
+#include <Kokkos_Concepts.hpp>
+#include <Kokkos_Layout.hpp>
+#include <Kokkos_ScratchSpace.hpp>
+#include <impl/Kokkos_HostSharedPtr.hpp>
+
+namespace Kokkos {
+namespace Experimental::Impl {
+class NextSiliconInternal;
+}  // namespace Experimental::Impl
+
+namespace Experimental {
+
+class NextSilicon {
+  Kokkos::Impl::HostSharedPtr<Impl::NextSiliconInternal> m_space_instance;
+
+  friend bool operator==(NextSilicon const& lhs, NextSilicon const& rhs) {
+    return lhs.impl_internal_space_instance() ==
+           rhs.impl_internal_space_instance();
+  }
+  friend bool operator!=(NextSilicon const& lhs, NextSilicon const& rhs) {
+    return !(lhs == rhs);
+  }
+
+ public:
+  using execution_space = NextSilicon;
+  using memory_space    = NextSiliconSharedSpace;
+  using device_type     = Kokkos::Device<execution_space, memory_space>;
+
+  using array_layout = LayoutLeft;
+  using size_type    = memory_space::size_type;
+  using index_type   = memory_space::index_type;
+
+  using scratch_memory_space = ScratchMemorySpace<NextSilicon>;
+
+  NextSilicon(const NextSilicon&) = default;
+  NextSilicon(NextSilicon&& other) noexcept
+      : NextSilicon(static_cast<const NextSilicon&>(other)) {}
+  NextSilicon& operator=(const NextSilicon&) = default;
+  NextSilicon& operator=(NextSilicon&& other) noexcept {
+    return *this = static_cast<const NextSilicon&>(other);
+  }
+  NextSilicon();
+  ~NextSilicon();
+
+  static void impl_initialize(InitializationSettings const& settings);
+  static void impl_finalize();
+
+  void print_configuration(std::ostream& os, bool verbose = false) const;
+
+  void fence(std::string const& name =
+                 "Kokkos::NextSilicon::fence(): Unnamed Instance Fence") const;
+  static void impl_static_fence(std::string const& name);
+
+  static char const* name() { return "NextSilicon"; }
+  static int concurrency() {
+    return 64 * 1024; /* FIXME_NEXTSILICON - move to nextapi call */
+  }
+  uint32_t impl_instance_id() const noexcept;
+  Impl::NextSiliconInternal* impl_internal_space_instance() const {
+    return m_space_instance.get();
+  }
+};
+
+}  // namespace Experimental
+
+namespace Impl {
+template <>
+struct MemorySpaceAccess<Experimental::NextSiliconSharedSpace,
+                         Experimental::NextSilicon::scratch_memory_space> {
+  enum : bool { assignable = false };
+  enum : bool { accessible = true };
+};
+}  // namespace Impl
+}  // namespace Kokkos
+
+template <>
+struct Kokkos::Tools::Experimental::DeviceTypeTraits<
+    ::Kokkos::Experimental::NextSilicon> {
+  static constexpr DeviceType id =
+      ::Kokkos::Profiling::Experimental::DeviceType::NextSilicon;
+
+  static int device_id(const Kokkos::Experimental::NextSilicon& /*exec*/) {
+    // FIXME_NEXTSILICON - return something meaningful here when supported by
+    // NextAPI -- see NextSilicon ticket CS-611
+    return 0;
+  }
+};
+
+#endif  // KOKKOS_NEXTSILICON_HPP
diff --git a/lib/kokkos/core/src/NextSilicon/Kokkos_NextSiliconSpace.cpp b/lib/kokkos/core/src/NextSilicon/Kokkos_NextSiliconSpace.cpp
new file mode 100644
index 00000000000..da3ffe551ce
--- /dev/null
+++ b/lib/kokkos/core/src/NextSilicon/Kokkos_NextSiliconSpace.cpp
@@ -0,0 +1,128 @@
+// SPDX-License-Identifier: Apache-2.0 WITH LLVM-exception
+// SPDX-FileCopyrightText: Copyright Contributors to the Kokkos project
+
+#define KOKKOS_IMPL_PUBLIC_INCLUDE
+
+#include <nextapi/memory.h>
+
+#include <NextSilicon/Kokkos_NextSilicon.hpp>
+#include <NextSilicon/Kokkos_NextSiliconSpace.hpp>
+#include <impl/Kokkos_Profiling_Interface.hpp>
+
+#include <cstdlib>
+
+namespace Kokkos {
+namespace Experimental {
+
+namespace {
+
+// Guidance from NextSilicon is that typically we want each allocation backed by
+// a few pages:
+// - fewer/larger pages improves exception-based page migration and
+// - fewer/larger pages reduces the number of required TLB entries, but...
+// - fewer/larger pages increases the amount of over-allocation
+// We choose to aim for at least 4 pages per allocation to have few but not too
+// few
+constexpr size_t pick_desired_page_size(size_t size) {
+  // Maverick-2 supported page sizes in descending order
+  constexpr size_t page_sizes[] = {
+      16ULL << 30,   //  16 GiB
+      4ULL << 30,    //   4 GiB
+      1ULL << 30,    //   1 GiB
+      256ULL << 20,  // 256 MiB
+      64ULL << 20,   //  64 MiB
+      16ULL << 20,   //  16 MiB
+      4ULL << 20,    //   4 MiB
+      1ULL << 20,    //   1 MiB
+      256ULL << 10,  // 256 KiB
+      64ULL << 10,   //  64 KiB
+      16ULL << 10,   //  16 KiB
+      4ULL << 10,    //   4 KiB
+  };
+
+  constexpr size_t min_pages = 4;
+
+  // number of pages of size ps needed to cover allocation sz
+  auto pages_needed = [](size_t sz, size_t ps) -> size_t {
+    return (sz + ps - 1) / ps;
+  };
+
+  // largest page size that still provides min_pages
+  for (auto page_size : page_sizes) {
+    if (pages_needed(size, page_size) >= min_pages) return page_size;
+  }
+
+  // allow small allocations to share a page
+  return 64;
+}
+
+static_assert(pick_desired_page_size(0) == 64);
+static_assert(pick_desired_page_size(7) == 64);
+static_assert(pick_desired_page_size(8'000'000) == 1 << 20);
+static_assert(pick_desired_page_size(4'000'000'000) == 1 << 30);
+static_assert(pick_desired_page_size(120'000'000'000) == 16ULL << 30);
+
+}  //  namespace
+
+void *NextSiliconSharedSpace::allocate(const size_t arg_alloc_size) const {
+  return allocate("[unlabeled]", arg_alloc_size);
+}
+
+void *NextSiliconSharedSpace::allocate(const char *arg_label,
+                                       const size_t arg_alloc_size,
+                                       const size_t arg_logical_size) const {
+  return impl_allocate(arg_label, arg_alloc_size, arg_logical_size);
+}
+
+void *NextSiliconSharedSpace::impl_allocate(
+    const char *arg_label, const size_t arg_alloc_size,
+    const size_t arg_logical_size,
+    const Kokkos::Tools::SpaceHandle arg_handle) const {
+  static_assert(sizeof(void *) == sizeof(uintptr_t),
+                "Error sizeof(void*) != sizeof(uintptr_t)");
+
+  // The NextSilicon UVM migration runtime chooses a page size based on the
+  // alignment of the allocation. Choose an alignment that corresponds to a
+  // reasonable page size for the allocation size to improve the likelihood of
+  // good performance from the UVM migration runtime.
+  size_t alignment = pick_desired_page_size(arg_alloc_size);
+  void *ptr        = std::aligned_alloc(alignment, arg_alloc_size);
+
+  if (Kokkos::Profiling::profileLibraryLoaded()) {
+    const size_t reported_size =
+        (arg_logical_size > 0) ? arg_logical_size : arg_alloc_size;
+    Kokkos::Profiling::allocateData(arg_handle, arg_label, ptr, reported_size);
+  }
+
+  return ptr;
+}
+
+void NextSiliconSharedSpace::deallocate(void *const arg_alloc_ptr,
+                                        const size_t arg_alloc_size) const {
+  deallocate("[unlabeled]", arg_alloc_ptr, arg_alloc_size,
+             /*arg_logical_size=*/0);
+}
+
+void NextSiliconSharedSpace::deallocate(const char *arg_label,
+                                        void *const arg_alloc_ptr,
+                                        const size_t arg_alloc_size,
+                                        const size_t arg_logical_size) const {
+  impl_deallocate(arg_label, arg_alloc_ptr, arg_alloc_size, arg_logical_size);
+}
+
+void NextSiliconSharedSpace::impl_deallocate(
+    const char *arg_label, void *const arg_alloc_ptr,
+    const size_t arg_alloc_size, const size_t arg_logical_size,
+    const Kokkos::Tools::SpaceHandle arg_handle) const {
+  if (Kokkos::Profiling::profileLibraryLoaded()) {
+    const size_t reported_size =
+        (arg_logical_size > 0) ? arg_logical_size : arg_alloc_size;
+    Kokkos::Profiling::deallocateData(arg_handle, arg_label, arg_alloc_ptr,
+                                      reported_size);
+  }
+
+  std::free(arg_alloc_ptr);
+}
+
+}  // namespace Experimental
+}  // namespace Kokkos
diff --git a/lib/kokkos/core/src/NextSilicon/Kokkos_NextSiliconSpace.hpp b/lib/kokkos/core/src/NextSilicon/Kokkos_NextSiliconSpace.hpp
new file mode 100644
index 00000000000..ac525dbc973
--- /dev/null
+++ b/lib/kokkos/core/src/NextSilicon/Kokkos_NextSiliconSpace.hpp
@@ -0,0 +1,119 @@
+// SPDX-License-Identifier: Apache-2.0 WITH LLVM-exception
+// SPDX-FileCopyrightText: Copyright Contributors to the Kokkos project
+
+#ifndef KOKKOS_IMPL_PUBLIC_INCLUDE
+#include <Kokkos_Macros.hpp>
+static_assert(false,
+              "Including non-public Kokkos header files is not allowed.");
+#endif
+
+#ifndef KOKKOS_NEXTSILICON_SPACE_HPP
+#define KOKKOS_NEXTSILICON_SPACE_HPP
+
+#include <Kokkos_Concepts.hpp>
+#include <impl/Kokkos_Tools.hpp>
+#include <Kokkos_ScratchSpace.hpp>
+#include <iosfwd>
+#include <type_traits>
+
+namespace Kokkos::Experimental {
+
+class NextSilicon;
+
+class NextSiliconSharedSpace {
+ public:
+  using memory_space    = NextSiliconSharedSpace;
+  using execution_space = NextSilicon;
+  using device_type     = Kokkos::Device<execution_space, memory_space>;
+  using size_type       = size_t;
+  using index_type      = std::make_signed_t<size_type>;
+
+  NextSiliconSharedSpace() = default;
+
+  /**\brief  Allocate untracked memory in the space */
+  template <typename ExecutionSpace>
+  void* allocate(const ExecutionSpace& exec_space,
+                 const size_t arg_alloc_size) const {
+    return allocate(exec_space, "[unlabeled]", arg_alloc_size);
+  }
+  template <typename ExecutionSpace>
+  void* allocate(const ExecutionSpace& exec_space, const char* arg_label,
+                 const size_t arg_alloc_size,
+                 const size_t arg_logical_size = 0) const {
+    return impl_allocate(exec_space, arg_label, arg_alloc_size,
+                         arg_logical_size);
+  }
+  void* allocate(const size_t arg_alloc_size) const;
+  void* allocate(const char* arg_label, const size_t arg_alloc_size,
+                 const size_t arg_logical_size = 0) const;
+
+  /**\brief  Deallocate untracked memory in the space */
+  void deallocate(void* const arg_alloc_ptr, const size_t arg_alloc_size) const;
+  void deallocate(const char* arg_label, void* const arg_alloc_ptr,
+                  const size_t arg_alloc_size,
+                  const size_t arg_logical_size = 0) const;
+
+  static constexpr char const* name() { return "NextSiliconSharedSpace"; }
+
+ private:
+  template <typename ExecutionSpace>
+  void* impl_allocate(const ExecutionSpace& exec_space, const char* arg_label,
+                      const size_t arg_alloc_size,
+                      const size_t arg_logical_size = 0,
+                      const Kokkos::Tools::SpaceHandle arg_handle =
+                          Kokkos::Tools::make_space_handle(name())) const {
+    if (!std::is_same_v<ExecutionSpace, Kokkos::Experimental::NextSilicon>) {
+      exec_space.fence();
+    }
+    return impl_allocate(arg_label, arg_alloc_size, arg_logical_size,
+                         arg_handle);
+  }
+  void* impl_allocate(const char* arg_label, const size_t arg_alloc_size,
+                      const size_t arg_logical_size = 0,
+                      const Kokkos::Tools::SpaceHandle =
+                          Kokkos::Tools::make_space_handle(name())) const;
+  void impl_deallocate(const char* arg_label, void* const arg_alloc_ptr,
+                       const size_t arg_alloc_size,
+                       const size_t arg_logical_size = 0,
+                       const Kokkos::Tools::SpaceHandle =
+                           Kokkos::Tools::make_space_handle(name())) const;
+};
+
+}  // namespace Kokkos::Experimental
+
+/*--------------------------------------------------------------------------*/
+
+namespace Kokkos {
+namespace Impl {
+
+static_assert(Kokkos::Impl::MemorySpaceAccess<
+              Experimental::NextSiliconSharedSpace,
+              Experimental::NextSiliconSharedSpace>::assignable);
+
+template <>
+struct MemorySpaceAccess<Kokkos::Experimental::NextSiliconSharedSpace,
+                         Kokkos::HostSpace> {
+  enum : bool { assignable = false };
+  enum : bool {
+    accessible = false
+  };  // This is a lie, because NextSilicon can access HostSpace. Set this way
+      // so the HostMirror of NextSiliconSharedSpace uses the host execution
+      // space.
+};
+
+template <>
+struct MemorySpaceAccess<Kokkos::HostSpace,
+                         Kokkos::Experimental::NextSiliconSharedSpace> {
+  enum : bool { assignable = false };
+  enum : bool {
+    accessible = true
+  };  // Unlike <NextSiliconSharedSpace, HostSpace>, this is true so that
+      // HostMirror uses NextSiliconSharedSpace as the memory space
+};
+
+}  // namespace Impl
+}  // namespace Kokkos
+
+/*--------------------------------------------------------------------------*/
+
+#endif
diff --git a/lib/kokkos/core/src/NextSilicon/Kokkos_NextSilicon_Abort.hpp b/lib/kokkos/core/src/NextSilicon/Kokkos_NextSilicon_Abort.hpp
new file mode 100644
index 00000000000..5b88a8a6e6d
--- /dev/null
+++ b/lib/kokkos/core/src/NextSilicon/Kokkos_NextSilicon_Abort.hpp
@@ -0,0 +1,26 @@
+// SPDX-License-Identifier: Apache-2.0 WITH LLVM-exception
+// SPDX-FileCopyrightText: Copyright Contributors to the Kokkos project
+
+#ifndef KOKKOS_NEXTSILICON_ABORT_HPP
+#define KOKKOS_NEXTSILICON_ABORT_HPP
+
+#include <nextapi/intrinsics.h>
+#include <cstdio>
+
+namespace Kokkos {
+namespace Impl {
+
+[[noreturn]] inline void nextsilicon_abort(char const* msg) {
+  // FIXME_NEXTSILICON: We need to add printing from handed off code also.
+  if (!__next_is_in_handed_off_code()) {
+    std::fprintf(stderr, "%s", msg);
+    std::fflush(stderr);
+  }
+
+  __builtin_trap();
+}
+
+}  // namespace Impl
+}  // namespace Kokkos
+
+#endif
diff --git a/lib/kokkos/core/src/NextSilicon/Kokkos_NextSilicon_DeepCopy.hpp b/lib/kokkos/core/src/NextSilicon/Kokkos_NextSilicon_DeepCopy.hpp
new file mode 100644
index 00000000000..c2e63463870
--- /dev/null
+++ b/lib/kokkos/core/src/NextSilicon/Kokkos_NextSilicon_DeepCopy.hpp
@@ -0,0 +1,112 @@
+// SPDX-License-Identifier: Apache-2.0 WITH LLVM-exception
+// SPDX-FileCopyrightText: Copyright Contributors to the Kokkos project
+
+#ifndef KOKKOS_NEXTSILICON_DEEP_COPY_HPP
+#define KOKKOS_NEXTSILICON_DEEP_COPY_HPP
+
+#include <nextapi/memory.h>
+
+#include <NextSilicon/Kokkos_NextSilicon.hpp>
+#include <NextSilicon/Kokkos_NextSiliconSpace.hpp>
+
+#include <Kokkos_Concepts.hpp>
+
+namespace Kokkos {
+namespace Impl {
+
+template <>
+struct DeepCopy<Kokkos::Experimental::NextSiliconSharedSpace,
+                Kokkos::Experimental::NextSiliconSharedSpace,
+                Kokkos::Experimental::NextSilicon> {
+  DeepCopy(void* dst, const void* src, size_t n) {
+    // Let NextSilicon runtime select the correct implementation.
+    nextapi_memory_copy(dst, src, n);
+  }
+  DeepCopy(const Kokkos::Experimental::NextSilicon&, void* dst, const void* src,
+           size_t n) {
+    // Let NextSilicon runtime select the correct implementation.
+    nextapi_memory_copy(dst, src, n);
+  }
+};
+
+template <class ExecutionSpace>
+struct DeepCopy<Kokkos::Experimental::NextSiliconSharedSpace,
+                Kokkos::Experimental::NextSiliconSharedSpace, ExecutionSpace> {
+  DeepCopy(void* dst, const void* src, size_t n) {
+    // Let NextSilicon runtime select the correct implementation.
+    nextapi_memory_copy(dst, src, n);
+  }
+  DeepCopy(const ExecutionSpace& exec, void* dst, const void* src, size_t n) {
+    exec.fence(
+        "Kokkos::Impl::DeepCopy<NextSiliconSharedSpace, "
+        "NextSiliconSharedSpace, "
+        "ExecutionSpace>::DeepCopy: fence before copy");
+    // Let NextSilicon runtime select the correct implementation.
+    nextapi_memory_copy(dst, src, n);
+  }
+};
+
+template <>
+struct DeepCopy<Kokkos::Experimental::NextSiliconSharedSpace, Kokkos::HostSpace,
+                Kokkos::Experimental::NextSilicon> {
+  DeepCopy(void* dst, const void* src, size_t n) {
+    // Let NextSilicon runtime select the correct implementation.
+    nextapi_memory_copy(dst, src, n);
+  }
+  DeepCopy(const Kokkos::Experimental::NextSilicon&, void* dst, const void* src,
+           size_t n) {
+    // Let NextSilicon runtime select the correct implementation.
+    nextapi_memory_copy(dst, src, n);
+  }
+};
+
+template <class ExecutionSpace>
+struct DeepCopy<Kokkos::Experimental::NextSiliconSharedSpace, Kokkos::HostSpace,
+                ExecutionSpace> {
+  DeepCopy(void* dst, const void* src, size_t n) {
+    // Let NextSilicon runtime select the correct implementation.
+    nextapi_memory_copy(dst, src, n);
+  }
+  DeepCopy(const ExecutionSpace& exec, void* dst, const void* src, size_t n) {
+    exec.fence(
+        "Kokkos::Impl::DeepCopy<NextSiliconSharedSpace, HostSpace, "
+        "ExecutionSpace>::DeepCopy: fence before copy");
+    // Let NextSilicon runtime select the correct implementation.
+    nextapi_memory_copy(dst, src, n);
+  }
+};
+
+template <>
+struct DeepCopy<Kokkos::HostSpace, Kokkos::Experimental::NextSiliconSharedSpace,
+                Kokkos::Experimental::NextSilicon> {
+  DeepCopy(void* dst, const void* src, size_t n) {
+    // Let NextSilicon runtime select the correct implementation.
+    nextapi_memory_copy(dst, src, n);
+  }
+  DeepCopy(const Kokkos::Experimental::NextSilicon&, void* dst, const void* src,
+           size_t n) {
+    // Let NextSilicon runtime select the correct implementation.
+    nextapi_memory_copy(dst, src, n);
+  }
+};
+
+template <class ExecutionSpace>
+struct DeepCopy<Kokkos::HostSpace, Kokkos::Experimental::NextSiliconSharedSpace,
+                ExecutionSpace> {
+  DeepCopy(void* dst, const void* src, size_t n) {
+    // Let NextSilicon runtime select the correct implementation.
+    nextapi_memory_copy(dst, src, n);
+  }
+  DeepCopy(const ExecutionSpace& exec, void* dst, const void* src, size_t n) {
+    exec.fence(
+        "Kokkos::Impl::DeepCopy<HostSpace, NextSiliconSharedSpace, "
+        "ExecutionSpace>::DeepCopy: fence before copy");
+    // Let NextSilicon runtime select the correct implementation.
+    nextapi_memory_copy(dst, src, n);
+  }
+};
+
+}  // namespace Impl
+}  // namespace Kokkos
+
+#endif
diff --git a/lib/kokkos/core/src/NextSilicon/Kokkos_NextSilicon_HeapBuffer.hpp b/lib/kokkos/core/src/NextSilicon/Kokkos_NextSilicon_HeapBuffer.hpp
new file mode 100644
index 00000000000..ea717f5dfb3
--- /dev/null
+++ b/lib/kokkos/core/src/NextSilicon/Kokkos_NextSilicon_HeapBuffer.hpp
@@ -0,0 +1,61 @@
+// SPDX-License-Identifier: Apache-2.0 WITH LLVM-exception
+// SPDX-FileCopyrightText: Copyright Contributors to the Kokkos project
+
+#ifndef KOKKOS_NEXTSILICON_HEAPBUFFER_HPP
+#define KOKKOS_NEXTSILICON_HEAPBUFFER_HPP
+
+#include <NextSilicon/Kokkos_NextSiliconSpace.hpp>
+
+namespace Kokkos::Experimental::Impl {
+
+class NextSiliconHeapBuffer {
+  size_t data_size_ = 0;
+  void *data_       = nullptr;
+
+  void allocate(const char *label, size_t requested) {
+    Kokkos::Experimental::NextSiliconSharedSpace space;
+    data_      = space.allocate(label, requested);
+    data_size_ = requested;
+  }
+
+  void deallocate() {
+    if (data_) {
+      Kokkos::Experimental::NextSiliconSharedSpace space;
+      space.deallocate(data_, data_size_);
+      data_      = nullptr;
+      data_size_ = 0;
+    }
+  }
+
+ public:
+  NextSiliconHeapBuffer()                                         = default;
+  NextSiliconHeapBuffer(const NextSiliconHeapBuffer &)            = delete;
+  NextSiliconHeapBuffer &operator=(const NextSiliconHeapBuffer &) = delete;
+  NextSiliconHeapBuffer(NextSiliconHeapBuffer &&other) noexcept {
+    deallocate();
+    data_      = std::exchange(other.data_, nullptr);
+    data_size_ = std::exchange(other.data_size_, 0);
+  }
+  NextSiliconHeapBuffer &operator=(NextSiliconHeapBuffer &&other) noexcept {
+    if (this != &other) {
+      deallocate();
+      data_      = std::exchange(other.data_, nullptr);
+      data_size_ = std::exchange(other.data_size_, 0);
+    }
+    return *this;
+  }
+  ~NextSiliconHeapBuffer() { deallocate(); }
+
+  std::byte *ensure(const char *label, size_t requested) {
+    if (requested > data_size_) {
+      deallocate();
+      allocate(label, requested);
+    }
+    return static_cast<std::byte *>(data_);
+  }
+};
+}  // namespace Kokkos::Experimental::Impl
+
+#endif
+
+// HeapBuffer -> NextSiliconSpace
diff --git a/lib/kokkos/core/src/NextSilicon/Kokkos_NextSilicon_Instance.cpp b/lib/kokkos/core/src/NextSilicon/Kokkos_NextSilicon_Instance.cpp
new file mode 100644
index 00000000000..0d909390a85
--- /dev/null
+++ b/lib/kokkos/core/src/NextSilicon/Kokkos_NextSilicon_Instance.cpp
@@ -0,0 +1,60 @@
+// SPDX-License-Identifier: Apache-2.0 WITH LLVM-exception
+// SPDX-FileCopyrightText: Copyright Contributors to the Kokkos project
+
+#ifndef KOKKOS_IMPL_PUBLIC_INCLUDE
+#define KOKKOS_IMPL_PUBLIC_INCLUDE
+#endif
+
+#include <Kokkos_Core.hpp>
+#include <mutex>
+#include <ostream>
+#include <cstdint>
+#include <cstddef>
+
+namespace Kokkos::Experimental::Impl {
+
+Kokkos::Impl::HostSharedPtr<Kokkos::Experimental::Impl::NextSiliconInternal>
+    Kokkos::Experimental::Impl::NextSiliconInternal::default_instance;
+
+NextSiliconInternal::NextSiliconInternal() {}
+
+NextSiliconInternal::~NextSiliconInternal() {
+  fence(
+      "Kokkos::Experimental::Impl::NextSiliconInternal: fence on destruction");
+}
+
+void NextSiliconInternal::print_configuration(std::ostream &os) const {
+  os << "macro  KOKKOS_ENABLE_NEXTSILICON      : defined\n";
+  // FIXME_NEXTSILICON print_configuration doesn't do anything useful, fix
+  // once device properties nextapi is available
+}
+
+void NextSiliconInternal::fence(std::string const &name) const {
+  // FIXME_NEXTSILICON fence doesn't do anything in the OpenMP-style interface
+
+  Kokkos::Tools::Experimental::Impl::profile_fence_event<NextSilicon>(
+      name,
+      Kokkos::Tools::Experimental::Impl::DirectFenceIDHandle{instance_id()},
+      [&]() {});
+}
+
+uint32_t NextSiliconInternal::instance_id() const noexcept {
+  return Kokkos::Tools::Experimental::Impl::idForInstance<
+      Kokkos::Experimental::NextSilicon>(reinterpret_cast<uintptr_t>(this));
+}
+
+std::byte *NextSiliconInternal::resize_functor_buffer(size_t requested) {
+  constexpr static size_t MIN_FUNCTOR_BUFFER_SIZE = 4 * 1024 * 1024;  // 4 MB
+  requested = std::max(requested, MIN_FUNCTOR_BUFFER_SIZE);
+
+  return functorBuffer_.ensure("functor heap buffer", requested);
+}
+
+std::lock_guard<std::mutex>
+Kokkos::Experimental::Impl::NextSiliconInternal::lock_device() {
+  KOKKOS_IF_ON_DEVICE(
+      (KOKKOS_ASSERT(false && "lock_device should never be called on device");))
+  return std::lock_guard<std::mutex>(this->device_mutex_);
+}
+
+}  // namespace Kokkos::Experimental::Impl
diff --git a/lib/kokkos/core/src/NextSilicon/Kokkos_NextSilicon_Instance.hpp b/lib/kokkos/core/src/NextSilicon/Kokkos_NextSilicon_Instance.hpp
new file mode 100644
index 00000000000..bb872ec1e8c
--- /dev/null
+++ b/lib/kokkos/core/src/NextSilicon/Kokkos_NextSilicon_Instance.hpp
@@ -0,0 +1,62 @@
+// SPDX-License-Identifier: Apache-2.0 WITH LLVM-exception
+// SPDX-FileCopyrightText: Copyright Contributors to the Kokkos project
+
+#ifndef KOKKOS_NEXTSILICON_INSTANCE_HPP
+#define KOKKOS_NEXTSILICON_INSTANCE_HPP
+
+#include <impl/Kokkos_HostSharedPtr.hpp>
+
+#include <cstdint>
+#include <cstddef>
+#include <iosfwd>
+#include <mutex>
+#include <string>
+#include <memory>
+
+#include <NextSilicon/Kokkos_NextSilicon_HeapBuffer.hpp>
+#include <NextSilicon/Kokkos_NextSilicon_PageAlignedData.hpp>
+
+namespace Kokkos::Experimental::Impl {
+
+class NextSiliconInternal {
+  Impl::NextSiliconHeapBuffer functorBuffer_;
+  ::Kokkos::Impl::PageAlignedData<std::mutex,
+                                  ::Kokkos::Impl::PageLocation::Device>
+      device_mutex_;
+
+  NextSiliconInternal(const NextSiliconInternal&)            = delete;
+  NextSiliconInternal& operator=(const NextSiliconInternal&) = delete;
+
+  std::byte* resize_functor_buffer(size_t requested);
+
+ public:
+  static Kokkos::Impl::HostSharedPtr<NextSiliconInternal> default_instance;
+
+  NextSiliconInternal();
+  ~NextSiliconInternal();
+
+  template <class Driver>
+  auto clone_driver(const Driver& driver) {
+    // Helper to clone the driver before going into the handoff function. This
+    // prevents the stack from getting migrated into device.
+    size_t functor_size = sizeof(Driver);
+    std::byte* buffer   = resize_functor_buffer(functor_size);
+    auto deleter        = [](Driver* const p) {
+      if (p) p->~Driver();
+    };
+    return std::unique_ptr<Driver, decltype(deleter)>(
+        new (buffer) Driver(driver), deleter);
+  }
+
+  void print_configuration(std::ostream& os) const;
+
+  void fence(std::string const& name) const;
+
+  uint32_t instance_id() const noexcept;
+
+  [[nodiscard]] std::lock_guard<std::mutex> lock_device();
+};
+
+}  // namespace Kokkos::Experimental::Impl
+
+#endif
diff --git a/lib/kokkos/core/src/NextSilicon/Kokkos_NextSilicon_Intrinsics.cpp b/lib/kokkos/core/src/NextSilicon/Kokkos_NextSilicon_Intrinsics.cpp
new file mode 100644
index 00000000000..0efaff3153d
--- /dev/null
+++ b/lib/kokkos/core/src/NextSilicon/Kokkos_NextSilicon_Intrinsics.cpp
@@ -0,0 +1,11 @@
+// SPDX-License-Identifier: Apache-2.0 WITH LLVM-exception
+// SPDX-FileCopyrightText: Copyright Contributors to the Kokkos project
+
+#include <NextSilicon/Kokkos_NextSilicon_Intrinsics.hpp>
+
+extern "C" void
+Kokkos::Experimental::Impl::__ns_immutable_thread_invariant_parameter_struct(
+    const void*) {
+  // FIXME_NEXTSILICON: this thing purposefully left empty to be filled in by NS
+  // toolchain
+}
diff --git a/lib/kokkos/core/src/NextSilicon/Kokkos_NextSilicon_Intrinsics.hpp b/lib/kokkos/core/src/NextSilicon/Kokkos_NextSilicon_Intrinsics.hpp
new file mode 100644
index 00000000000..a0e9eb66e54
--- /dev/null
+++ b/lib/kokkos/core/src/NextSilicon/Kokkos_NextSilicon_Intrinsics.hpp
@@ -0,0 +1,17 @@
+// SPDX-License-Identifier: Apache-2.0 WITH LLVM-exception
+// SPDX-FileCopyrightText: Copyright Contributors to the Kokkos project
+
+// FIXME_NEXTSILICON: placeholder intrinsic declaration (tracked by NextSilicon
+// ticket CS-694)
+/// An internal-use-only intrinsic used to communicate from Kokkos C++ code to
+/// the MLIR compiler stack that a struct at the address `parameter_struct` can
+/// be considered immutable and thread invariant for the full duration of the
+/// microtask, and that consequently all its members are read only, and that the
+/// pointer to the struct and any derived pointer does not alias with anything
+/// else (pointers stored in the struct can still alias). This should _only_ be
+/// used to annotate the functor objects passed into Kokkos parallel constructs,
+/// and should not be used _anywhere_ outside of Kokkos.
+namespace Kokkos::Experimental::Impl {
+extern "C" void __ns_immutable_thread_invariant_parameter_struct(
+    const void* parameter_struct);
+}
diff --git a/lib/kokkos/core/src/NextSilicon/Kokkos_NextSilicon_PageAlignedData.hpp b/lib/kokkos/core/src/NextSilicon/Kokkos_NextSilicon_PageAlignedData.hpp
new file mode 100644
index 00000000000..db835c50a0a
--- /dev/null
+++ b/lib/kokkos/core/src/NextSilicon/Kokkos_NextSilicon_PageAlignedData.hpp
@@ -0,0 +1,57 @@
+// SPDX-License-Identifier: Apache-2.0 WITH LLVM-exception
+// SPDX-FileCopyrightText: Copyright Contributors to the Kokkos project
+
+#ifndef KOKKOS_NEXTSILICON_PAGE_ALIGNED_DATA_HPP
+#define KOKKOS_NEXTSILICON_PAGE_ALIGNED_DATA_HPP
+
+#include <utility>
+#include <nextapi/memory.h>
+
+namespace Kokkos::Impl {
+
+inline constexpr int PAGE_SIZE = 4096;
+
+enum class PageLocation {
+  Host,
+  Device,
+  Any,
+};
+
+// This struct is aligned to 4096 bytes (page size) to work around
+// issues with NextSilicon page migration. It can be pinned to the host
+// to prevent migration to device memory, which would
+// cause problems when we try to access it from the host.
+template <typename T, PageLocation Location = PageLocation::Any>
+struct alignas(PAGE_SIZE) PageAlignedData {
+  T data;
+
+  operator T&() { return data; }
+  operator const T&() const { return data; }
+
+  template <typename... Args>
+    requires(!(sizeof...(Args) == 1 &&
+               (std::is_same_v<std::decay_t<Args>, PageAlignedData> && ...)))
+  PageAlignedData(Args&&... args) : data{std::forward<Args>(args)...} {
+    if constexpr (Location == PageLocation::Host) {
+      // Pin this variable to host memory to prevent migration to device.
+      nextapi_mem_migrate(this, sizeof(*this), NEXTAPI_PAGE_LOC_HOST, true);
+    }
+  }
+
+  PageAlignedData& operator=(const T& data_) {
+    data = data_;
+    return *this;
+  }
+
+  PageAlignedData(const PageAlignedData&)            = delete;
+  PageAlignedData& operator=(const PageAlignedData&) = delete;
+  PageAlignedData(PageAlignedData&&)                 = delete;
+  PageAlignedData& operator=(PageAlignedData&&)      = delete;
+};
+
+static_assert(sizeof(PageAlignedData<int>) == PAGE_SIZE);
+static_assert(sizeof(PageAlignedData<bool>) == PAGE_SIZE);
+
+}  // namespace Kokkos::Impl
+
+#endif
diff --git a/lib/kokkos/core/src/NextSilicon/Kokkos_NextSilicon_ParallelFor_Range.hpp b/lib/kokkos/core/src/NextSilicon/Kokkos_NextSilicon_ParallelFor_Range.hpp
new file mode 100644
index 00000000000..69a1f49f9c8
--- /dev/null
+++ b/lib/kokkos/core/src/NextSilicon/Kokkos_NextSilicon_ParallelFor_Range.hpp
@@ -0,0 +1,78 @@
+// SPDX-License-Identifier: Apache-2.0 WITH LLVM-exception
+// SPDX-FileCopyrightText: Copyright Contributors to the Kokkos project
+
+#ifndef KOKKOS_NEXTSILICON_PARALLELFOR_RANGE_HPP
+#define KOKKOS_NEXTSILICON_PARALLELFOR_RANGE_HPP
+
+#include <NextSilicon/Kokkos_NextSilicon_Instance.hpp>
+#include <NextSilicon/Kokkos_NextSilicon.hpp>
+#include <NextSilicon/Kokkos_NextSilicon_Intrinsics.hpp>
+#include <NextSilicon/Kokkos_NextSilicon_ThreadSpaceGuard.hpp>
+
+#include <Kokkos_Parallel.hpp>
+
+#include <nextapi/parallelism.hpp>
+
+#include <cstddef>
+#include <mutex>
+
+template <class Functor, class... Traits>
+class Kokkos::Impl::ParallelFor<Functor, Kokkos::RangePolicy<Traits...>,
+                                Kokkos::Experimental::NextSilicon> {
+  using Policy    = Kokkos::RangePolicy<Traits...>;
+  using WorkTag   = typename Policy::work_tag;
+  using WorkRange = typename Policy::WorkRange;
+  using Member    = typename Policy::member_type;
+  using IndexType = typename Policy::index_type;
+
+  Functor m_functor;
+  Policy m_policy;
+
+ public:
+  ParallelFor(Functor const& functor, Policy const& policy)
+      : m_functor(functor), m_policy(policy) {}
+
+  void execute() const {
+    // Acquire the device for potential handoff before kernel execution begins
+    const std::lock_guard<std::mutex> device_lock =
+        this->m_policy.space().impl_internal_space_instance()->lock_device();
+
+    // Clone the driver to prevent the stack from getting migrated to device.
+    auto internal_instance = m_policy.space().impl_internal_space_instance();
+    auto cloned_driver     = internal_instance->clone_driver(*this);
+    cloned_driver->execute_internal();
+  }
+
+ private:
+  __attribute__((noinline)) void execute_internal() const {
+    const IndexType begin = m_policy.begin();
+    const IndexType end   = m_policy.end();
+
+    if (end <= begin) return;
+
+    const IndexType chunk_size = m_policy.chunk_size();
+    nextapi::parallel_for(begin, end, {.chunk_size = chunk_size},
+                          parallel_function, &m_functor);
+  }
+
+ private:
+  /// Executes a single parallel iteration `index` for `functor`.
+  static void parallel_function(IndexType index,
+                                Functor const* __restrict functor) {
+    // Set the thread's semantic execution space to device
+    //   See Kokkos_NextSilicon_ThreadSpaceGuard.hpp for a detailed description
+    //   of the mechanism and rationale.
+    NextSiliconThreadSpaceGuard thread_guard{};
+
+    // Communicate to the compiler that the functor is a immutable and thread
+    // invariant for the duration of the microtask.
+    Kokkos::Experimental::Impl::
+        __ns_immutable_thread_invariant_parameter_struct(functor);
+
+    // Invokes the functor itself. Expected to inline (if compiler visible) the
+    // functor body while passing the extra this pointer.
+    (*functor)(index);
+  }
+};
+
+#endif  // KOKKOS_NEXTSILICON_PARALLELFOR_RANGE_HPP
diff --git a/lib/kokkos/core/src/NextSilicon/Kokkos_NextSilicon_Printf.hpp b/lib/kokkos/core/src/NextSilicon/Kokkos_NextSilicon_Printf.hpp
new file mode 100644
index 00000000000..eb9524c9232
--- /dev/null
+++ b/lib/kokkos/core/src/NextSilicon/Kokkos_NextSilicon_Printf.hpp
@@ -0,0 +1,28 @@
+// SPDX-License-Identifier: Apache-2.0 WITH LLVM-exception
+// SPDX-FileCopyrightText: Copyright Contributors to the Kokkos project
+
+#ifndef KOKKOS_NEXTSILICON_PRINTF_HPP
+#define KOKKOS_NEXTSILICON_PRINTF_HPP
+
+#include <Kokkos_Macros.hpp>
+
+#include <cstdio>
+
+namespace Kokkos {
+namespace Impl {
+
+template <typename... Args>
+void nextsilicon_printf(const char* format, Args... args) {
+  // FIXME_NEXTSILICON: CS-515 tracks printing from device
+  if (!__next_is_in_handed_off_code()) {
+    if constexpr (sizeof...(Args) == 0)
+      ::printf("%s", format);
+    else
+      ::printf(format, args...);
+  }
+}
+
+}  // namespace Impl
+}  // namespace Kokkos
+
+#endif
diff --git a/lib/kokkos/core/src/NextSilicon/Kokkos_NextSilicon_SharedAllocationRecord.cpp b/lib/kokkos/core/src/NextSilicon/Kokkos_NextSilicon_SharedAllocationRecord.cpp
new file mode 100644
index 00000000000..16b83f84cce
--- /dev/null
+++ b/lib/kokkos/core/src/NextSilicon/Kokkos_NextSilicon_SharedAllocationRecord.cpp
@@ -0,0 +1,10 @@
+// SPDX-License-Identifier: Apache-2.0 WITH LLVM-exception
+// SPDX-FileCopyrightText: Copyright Contributors to the Kokkos project
+
+#define KOKKOS_IMPL_PUBLIC_INCLUDE
+
+#include <NextSilicon/Kokkos_NextSilicon_SharedAllocationRecord.hpp>
+#include <impl/Kokkos_SharedAlloc_timpl.hpp>
+
+KOKKOS_IMPL_SHARED_ALLOCATION_RECORD_EXPLICIT_INSTANTIATION(
+    Kokkos::Experimental::NextSiliconSharedSpace);
diff --git a/lib/kokkos/core/src/NextSilicon/Kokkos_NextSilicon_SharedAllocationRecord.hpp b/lib/kokkos/core/src/NextSilicon/Kokkos_NextSilicon_SharedAllocationRecord.hpp
new file mode 100644
index 00000000000..f5e91131fed
--- /dev/null
+++ b/lib/kokkos/core/src/NextSilicon/Kokkos_NextSilicon_SharedAllocationRecord.hpp
@@ -0,0 +1,13 @@
+// SPDX-License-Identifier: Apache-2.0 WITH LLVM-exception
+// SPDX-FileCopyrightText: Copyright Contributors to the Kokkos project
+
+#ifndef KOKKOS_NEXTSILICON_SHARED_ALLOCATION_RECORD_HPP
+#define KOKKOS_NEXTSILICON_SHARED_ALLOCATION_RECORD_HPP
+
+#include <NextSilicon/Kokkos_NextSiliconSpace.hpp>
+#include <impl/Kokkos_SharedAlloc.hpp>
+
+KOKKOS_IMPL_SHARED_ALLOCATION_SPECIALIZATION(
+    Kokkos::Experimental::NextSiliconSharedSpace);
+
+#endif
diff --git a/lib/kokkos/core/src/NextSilicon/Kokkos_NextSilicon_ThreadSpaceGuard.cpp b/lib/kokkos/core/src/NextSilicon/Kokkos_NextSilicon_ThreadSpaceGuard.cpp
new file mode 100644
index 00000000000..f48f199eac9
--- /dev/null
+++ b/lib/kokkos/core/src/NextSilicon/Kokkos_NextSilicon_ThreadSpaceGuard.cpp
@@ -0,0 +1,33 @@
+// SPDX-License-Identifier: Apache-2.0 WITH LLVM-exception
+// SPDX-FileCopyrightText: Copyright Contributors to the Kokkos project
+
+#include <NextSilicon/Kokkos_NextSilicon_ThreadSpaceGuard.hpp>
+#include <Kokkos_Assert.hpp>
+#include <nextapi/intrinsics.h>
+
+namespace Kokkos::Impl {
+
+thread_local PageAlignedData<bool, PageLocation::Host>
+    NextSiliconThreadSpaceGuard::thread_is_on_device = false;
+
+NextSiliconThreadSpaceGuard::NextSiliconThreadSpaceGuard() noexcept {
+  // Touching thread_local variables cannot be done on device.
+  // We can always determine if we are actually handed off by calling
+  // __next_is_in_handed_off_code.
+  if (!__next_is_in_handed_off_code()) {
+    KOKKOS_ASSERT(!thread_is_on_device);
+    thread_is_on_device = true;
+  }
+}
+
+NextSiliconThreadSpaceGuard::~NextSiliconThreadSpaceGuard() noexcept {
+  // We assume the invariant that __next_is_in_handed_off_code's result
+  // cannot change mid-scope, otherwise it will break the counter.
+  if (!__next_is_in_handed_off_code()) {
+    // Catch if the invariant doesn't hold
+    KOKKOS_ASSERT(thread_is_on_device);
+    thread_is_on_device = false;
+  }
+}
+
+}  // namespace Kokkos::Impl
diff --git a/lib/kokkos/core/src/NextSilicon/Kokkos_NextSilicon_ThreadSpaceGuard.hpp b/lib/kokkos/core/src/NextSilicon/Kokkos_NextSilicon_ThreadSpaceGuard.hpp
new file mode 100644
index 00000000000..874b5ca0998
--- /dev/null
+++ b/lib/kokkos/core/src/NextSilicon/Kokkos_NextSilicon_ThreadSpaceGuard.hpp
@@ -0,0 +1,102 @@
+// SPDX-License-Identifier: Apache-2.0 WITH LLVM-exception
+// SPDX-FileCopyrightText: Copyright Contributors to the Kokkos project
+
+#ifndef KOKKOS_NEXTSILICON_THREAD_SPACE_GUARD_HPP
+#define KOKKOS_NEXTSILICON_THREAD_SPACE_GUARD_HPP
+
+#include <nextapi/intrinsics.h>
+#include <NextSilicon/Kokkos_NextSilicon_PageAlignedData.hpp>
+
+namespace Kokkos::Impl {
+// used to implement KOKKOS_IF_ON_HOST / KOKKOS_IF_ON_DEVICE
+
+// NextSiliconThreadSpaceGuard maintains a thread-local flag that tracks whether
+// the current thread is executing "within" the NextSilicon device execution
+// space. This is needed to correctly implement KOKKOS_IF_ON_DEVICE /
+// KOKKOS_IF_ON_HOST semantics: unlike other backends, NextSilicon kernels may
+// run on the host during training/telemetry collection while still being
+// "within" the device execution space, so we cannot simply equate "on device"
+// with "offloaded to device".
+
+// The guard interface is modeled on the interface of std::lock_guard -- RAII,
+// non-copyable, non-movable. Unlike std::lock_guard, because the underlying
+// static flag is thread_local, no actual lock type is necessary.
+//
+// The class provides a static member function is_on_device() that returns true
+// if the current thread should be considered "on device" for the purposes of
+// KOKKOS_IF_ON_DEVICE / KOKKOS_IF_ON_HOST, and false otherwise. There are two
+// distinct scenarios where a thread should be considered "on device":
+//   1) The thread is actually executing on the device (i.e. after optimization
+//      and handoff), as indicated by the __next_is_in_handed_off_code()
+//      intrinsic returning true. This short circuit allows us to avoid touching
+//      the thread_local variable at all from device code, thus avoiding
+//      migration of the host thread's stack to device.
+//   2) The thread is executing on the host, but has been "logically" handed off
+//      to the device execution space. This can occur during training/telemetry
+//      collection, where we want to execute the same code paths as we would on
+//      the device, or if the optimizer has decided to schedule the kernel on
+//      the host. Because the thread is still executing on the host,
+//      __next_is_in_handed_off_code() will return false. In this case, the
+//      thread_local flag being true indicates that we should still treat the
+//      thread as logically "on device".
+//
+// Whenever a thread enters a scope where it should be considered "on device"
+// (e.g. at the beginning of a parallel_function/microtask), a
+// NextSiliconThreadSpaceGuard should be created to set the thread_local flag to
+// true for the duration of that scope. Because the guard is non-copyable and
+// non-movable, this ensures that the thread_local flag will be correctly
+// reset to false when the scope is exited, even if an exception is thrown.
+//
+// If this thread is executing on the device, the guard must be a no-op to avoid
+// touching thread_local flags from device code, which would cause the host
+// thread's stack to be migrated to the device. This is achieved by
+// short-circuiting on the __next_is_in_handed_off_code() intrinsic, which
+// allows us to determine whether we are actually executing on the device
+// without touching any thread_local flags.
+class [[nodiscard]] NextSiliconThreadSpaceGuard {
+ private:
+  static thread_local PageAlignedData<bool, PageLocation::Host>
+      thread_is_on_device;
+
+  // Containment for the TLS read. If `thread_is_on_device > 0` were inlined
+  // into is_on_device()'s callers, the underlying `llvm.threadlocal.address`
+  // intrinsic (declared speculatable) could be hoisted past the `||`
+  // short-circuit in is_on_device(), breaking semantics. Keeping the read
+  // behind a non-inlined wrapper makes the call opaque at every use site,
+  // so the speculation never reaches the load. `weak` is what prevents
+  // inlining (its primary side effect is that the linker may interpose the
+  // body, so the optimizer must treat it as opaque).
+  //
+  // FIXME_NEXTSILICON: __attribute__((noinline)) prevents scheduling to grid;
+  // when ticket https://nextsilicon.atlassian.net/browse/SW-25677 is resolved,
+  // __attribute__((weak)) can be switched to __attribute__((noinline)).
+  static __attribute__((weak)) bool host_thread_is_on_device() {
+    return thread_is_on_device;
+  }
+
+ public:
+  explicit NextSiliconThreadSpaceGuard() noexcept;
+  ~NextSiliconThreadSpaceGuard() noexcept;
+
+  static __attribute__((weak)) bool is_on_device() noexcept;
+
+  // Copy and move operations are deleted to emulate semantics of
+  // std::lock_guard.
+  NextSiliconThreadSpaceGuard(const NextSiliconThreadSpaceGuard&) = delete;
+  NextSiliconThreadSpaceGuard(NextSiliconThreadSpaceGuard&&)      = delete;
+  NextSiliconThreadSpaceGuard& operator=(const NextSiliconThreadSpaceGuard&) =
+      delete;
+  NextSiliconThreadSpaceGuard& operator=(NextSiliconThreadSpaceGuard&&) =
+      delete;
+};
+
+inline __attribute__((weak)) bool
+NextSiliconThreadSpaceGuard::is_on_device() noexcept {
+  // We are either really handed off to the device, or should pretend to be
+  // (for training mode).
+  return __next_is_in_handed_off_code() || host_thread_is_on_device();
+}
+
+}  // namespace Kokkos::Impl
+
+#endif
diff --git a/lib/kokkos/core/src/NextSilicon/Kokkos_NextSilicon_ZeroMemset.hpp b/lib/kokkos/core/src/NextSilicon/Kokkos_NextSilicon_ZeroMemset.hpp
new file mode 100644
index 00000000000..d0130f84528
--- /dev/null
+++ b/lib/kokkos/core/src/NextSilicon/Kokkos_NextSilicon_ZeroMemset.hpp
@@ -0,0 +1,28 @@
+// SPDX-License-Identifier: Apache-2.0 WITH LLVM-exception
+// SPDX-FileCopyrightText: Copyright Contributors to the Kokkos project
+
+#ifndef KOKKOS_NEXTSILICONSPACE_ZEROMEMSET_HPP
+#define KOKKOS_NEXTSILICONSPACE_ZEROMEMSET_HPP
+
+#include <Kokkos_Macros.hpp>
+#include <NextSilicon/Kokkos_NextSiliconSpace.hpp>
+#include <impl/Kokkos_ZeroMemset_fwd.hpp>
+
+#include <nextapi/memory.hpp>
+
+namespace Kokkos {
+namespace Impl {
+
+template <>
+struct ZeroMemset<Kokkos::Experimental::NextSilicon> {
+  ZeroMemset(const Kokkos::Experimental::NextSilicon& /*exec_space*/, void* dst,
+             size_t cnt) {
+    uint8_t pattern = 0;
+    nextapi_memory_fill(dst, &pattern, sizeof(pattern), cnt);
+  }
+};
+
+}  // end namespace Impl
+}  // end namespace Kokkos
+
+#endif  // KOKKOS_NEXTSILICONSPACE_ZEROMEMSET_HPP
diff --git a/lib/kokkos/core/src/OpenACC/Kokkos_OpenACC.hpp b/lib/kokkos/core/src/OpenACC/Kokkos_OpenACC.hpp
index 172038c54fd..68ba7a66cf2 100644
--- a/lib/kokkos/core/src/OpenACC/Kokkos_OpenACC.hpp
+++ b/lib/kokkos/core/src/OpenACC/Kokkos_OpenACC.hpp
@@ -59,6 +59,7 @@ class OpenACC {
 
   using array_layout = LayoutLeft;
   using size_type    = memory_space::size_type;
+  using index_type   = memory_space::index_type;
 
   using scratch_memory_space = ScratchMemorySpace<OpenACC>;
 
diff --git a/lib/kokkos/core/src/OpenACC/Kokkos_OpenACCSpace.hpp b/lib/kokkos/core/src/OpenACC/Kokkos_OpenACCSpace.hpp
index 9b608f6cd0a..f6bd136fb81 100644
--- a/lib/kokkos/core/src/OpenACC/Kokkos_OpenACCSpace.hpp
+++ b/lib/kokkos/core/src/OpenACC/Kokkos_OpenACCSpace.hpp
@@ -26,7 +26,8 @@ class OpenACCSpace {
   using execution_space = OpenACC;
   using device_type     = Kokkos::Device<execution_space, memory_space>;
 
-  using size_type = size_t;
+  using size_type  = size_t;
+  using index_type = std::make_signed_t<size_type>;
 
   OpenACCSpace() = default;
 
@@ -79,7 +80,6 @@ struct Kokkos::Impl::MemorySpaceAccess<Kokkos::HostSpace,
   enum : bool { assignable = false };
   enum : bool { accessible = false };
 #endif
-  enum : bool { deepcopy = true };
 };
 
 template <>
@@ -92,7 +92,6 @@ struct Kokkos::Impl::MemorySpaceAccess<Kokkos::Experimental::OpenACCSpace,
   enum : bool { assignable = false };
   enum : bool { accessible = false };
 #endif
-  enum : bool { deepcopy = true };
 };
 
 template <>
@@ -100,7 +99,6 @@ struct Kokkos::Impl::MemorySpaceAccess<Kokkos::Experimental::OpenACCSpace,
                                        Kokkos::Experimental::OpenACCSpace> {
   enum : bool { assignable = true };
   enum : bool { accessible = true };
-  enum : bool { deepcopy = true };
 };
 /*--------------------------------------------------------------------------*/
 
diff --git a/lib/kokkos/core/src/OpenACC/Kokkos_OpenACC_ParallelFor_MDRange.hpp b/lib/kokkos/core/src/OpenACC/Kokkos_OpenACC_ParallelFor_MDRange.hpp
index 21e34454e70..f072edc60ac 100644
--- a/lib/kokkos/core/src/OpenACC/Kokkos_OpenACC_ParallelFor_MDRange.hpp
+++ b/lib/kokkos/core/src/OpenACC/Kokkos_OpenACC_ParallelFor_MDRange.hpp
@@ -11,6 +11,24 @@
 
 namespace Kokkos::Experimental::Impl {
 
+template <class Direction, class Functor>
+void OpenACCParallelForMDRangePolicy(OpenACCCollapse, Direction,
+                                     Functor const& functor,
+                                     OpenACCMDRangeBegin<1> const& begin,
+                                     OpenACCMDRangeEnd<1> const& end,
+                                     int async_arg) {
+  static_assert(Direction::value == Iterate::Left ||
+                Direction::value == Iterate::Right);
+  auto begin0 = begin[0];
+  auto end0   = end[0];
+// clang-format off
+#pragma acc parallel loop gang vector copyin(functor) async(async_arg)
+  // clang-format on
+  for (auto i0 = begin0; i0 < end0; ++i0) {
+    functor(i0);
+  }
+}
+
 template <class Functor>
 void OpenACCParallelForMDRangePolicy(OpenACCCollapse, OpenACCIterateLeft,
                                      Functor const& functor,
@@ -861,7 +879,7 @@ class Kokkos::Impl::ParallelFor<Functor, Kokkos::MDRangePolicy<Traits...>,
   }
 
   void execute() const {
-    static_assert(1 < Policy::rank && Policy::rank < 7);
+    static_assert(0 < Policy::rank && Policy::rank < 7);
     static_assert(Policy::inner_direction == Iterate::Left ||
                   Policy::inner_direction == Iterate::Right);
     constexpr int rank = Policy::rank;
diff --git a/lib/kokkos/core/src/OpenACC/Kokkos_OpenACC_ParallelReduce_MDRange.hpp b/lib/kokkos/core/src/OpenACC/Kokkos_OpenACC_ParallelReduce_MDRange.hpp
index 83a4520c4a0..bd0173ff4bd 100644
--- a/lib/kokkos/core/src/OpenACC/Kokkos_OpenACC_ParallelReduce_MDRange.hpp
+++ b/lib/kokkos/core/src/OpenACC/Kokkos_OpenACC_ParallelReduce_MDRange.hpp
@@ -52,7 +52,7 @@ class Kokkos::Impl::ParallelReduce<CombinedFunctorReducerType,
                               typename ViewType::memory_space>::accessible) {}
 
   void execute() const {
-    static_assert(1 < Policy::rank && Policy::rank < 7);
+    static_assert(0 < Policy::rank && Policy::rank < 7);
     static_assert(Policy::inner_direction == Iterate::Left ||
                   Policy::inner_direction == Iterate::Right);
     constexpr int rank = Policy::rank;
@@ -105,6 +105,28 @@ class Kokkos::Impl::ParallelReduce<CombinedFunctorReducerType,
 #define KOKKOS_IMPL_OPENACC_PARALLEL_REDUCE_DISPATCH_ITERATE(REDUCER,       \
                                                              OPERATOR)      \
   namespace Kokkos::Experimental::Impl {                                    \
+  template <class Direction, class ValueType, class Functor>                \
+  void OpenACCParallelReduce##REDUCER(Direction, ValueType& aval,           \
+                                      Functor const& afunctor,              \
+                                      OpenACCMDRangeBegin<1> const& begin,  \
+                                      OpenACCMDRangeEnd<1> const& end,      \
+                                      int async_arg) {                      \
+    static_assert(Direction::value == Iterate::Left ||                      \
+                  Direction::value == Iterate::Right);                      \
+    auto val = aval;                                                        \
+    auto const functor(afunctor);                                           \
+    auto begin0 = begin[0];                                                 \
+    auto end0   = end[0];                                                   \
+    /* clang-format off */ \
+    KOKKOS_IMPL_ACC_PRAGMA(parallel loop gang vector reduction(OPERATOR:val) copyin(functor) async(async_arg))                                                \
+    /* clang-format on */                                                   \
+    for (auto i0 = begin0; i0 < end0; ++i0) {                               \
+      functor(i0, val);                                                     \
+    }                                                                       \
+    acc_wait(async_arg);                                                    \
+    aval = val;                                                             \
+  }                                                                         \
+                                                                            \
   template <class ValueType, class Functor>                                 \
   void OpenACCParallelReduce##REDUCER(OpenACCIterateLeft, ValueType& aval,  \
                                       Functor const& afunctor,              \
@@ -501,6 +523,28 @@ class Kokkos::Impl::ParallelReduce<CombinedFunctorReducerType,
 #define KOKKOS_IMPL_OPENACC_PARALLEL_REDUCE_DISPATCH_ITERATE(REDUCER,         \
                                                              OPERATOR)        \
   namespace Kokkos::Experimental::Impl {                                      \
+  template <class Direction, class ValueType, class Functor>                  \
+  void OpenACCParallelReduce##REDUCER(Direction, ValueType& aval,             \
+                                      Functor const& afunctor,                \
+                                      OpenACCMDRangeBegin<1> const& begin,    \
+                                      OpenACCMDRangeEnd<1> const& end,        \
+                                      int async_arg) {                        \
+    static_assert(Direction::value == Iterate::Left ||                        \
+                  Direction::value == Iterate::Right);                        \
+    auto val = aval;                                                          \
+    auto const functor(afunctor);                                             \
+    auto begin0 = begin[0];                                                   \
+    auto end0   = end[0];                                                     \
+    /* clang-format off */ \
+    KOKKOS_IMPL_ACC_PRAGMA(parallel loop gang vector reduction(OPERATOR:val) copyin(functor) async(async_arg))                                                  \
+    /* clang-format on */                                                     \
+    for (auto i0 = begin0; i0 < end0; ++i0) {                                 \
+      functor(i0, val);                                                       \
+    }                                                                         \
+    acc_wait(async_arg);                                                      \
+    aval = val;                                                               \
+  }                                                                           \
+                                                                              \
   template <class ValueType, class Functor>                                   \
   void OpenACCParallelReduce##REDUCER(OpenACCIterateLeft, ValueType& aval,    \
                                       Functor const& afunctor,                \
diff --git a/lib/kokkos/core/src/OpenACC/Kokkos_OpenACC_ParallelReduce_Range.hpp b/lib/kokkos/core/src/OpenACC/Kokkos_OpenACC_ParallelReduce_Range.hpp
index 0dfe04ee68f..13a87056c79 100644
--- a/lib/kokkos/core/src/OpenACC/Kokkos_OpenACC_ParallelReduce_Range.hpp
+++ b/lib/kokkos/core/src/OpenACC/Kokkos_OpenACC_ParallelReduce_Range.hpp
@@ -184,7 +184,6 @@ KOKKOS_IMPL_ACC_PRAGMA(parallel loop gang num_gangs(n_chunks) num_workers(1) vec
       }
       KOKKOS_IMPL_OPENACC_VECTOR_RED_TEMP_ACCESS1(thread_id) = temp;
     }
-#pragma acc loop seq
     for (tStep = (chunk_size >> 1); tStep > 0; tStep >>= 1) {
 #pragma acc loop vector
       for (IndexType thread_id = 0; thread_id < chunk_size; ++thread_id) {
@@ -217,13 +216,11 @@ KOKKOS_IMPL_ACC_PRAGMA(parallel num_gangs(1) num_workers(1) vector_length(chunk_
       IndexType idx;
       ValueType temp;
       temp = initVal;
-#pragma acc loop seq
       for (idx = thread_id; idx < n_chunks; idx += chunk_size) {
         reducer.join(&temp, &gang_red_temp(idx));
       }
       KOKKOS_IMPL_OPENACC_VECTOR_RED_TEMP_ACCESS2(thread_id) = temp;
     }
-#pragma acc loop seq
     for (tStep = (chunk_size >> 1); tStep > 0; tStep >>= 1) {
 #pragma acc loop vector
       for (IndexType thread_id = 0; thread_id < chunk_size; ++thread_id) {
diff --git a/lib/kokkos/core/src/OpenACC/Kokkos_OpenACC_ParallelScan_Range.hpp b/lib/kokkos/core/src/OpenACC/Kokkos_OpenACC_ParallelScan_Range.hpp
index 83c01529ad4..ad6146e6795 100644
--- a/lib/kokkos/core/src/OpenACC/Kokkos_OpenACC_ParallelScan_Range.hpp
+++ b/lib/kokkos/core/src/OpenACC/Kokkos_OpenACC_ParallelScan_Range.hpp
@@ -21,10 +21,15 @@
 #ifdef KOKKOS_COMPILER_CLANG
 #define KOKKOS_IMPL_ACC_ACCESS_ELEMENTS(THREADID) \
   element_values[team_id * 2 * chunk_size + THREADID]
+#define KOKKOS_IMPL_ACC_ACCESS_RED_ELEMS(THREADID) \
+  red_elem_vals[team_id * chunk_size + THREADID]
 #define KOKKOS_IMPL_ACC_ELEMENT_VALUES_CLAUSE create(element_values [0:num_elements])
+#define KOKKOS_IMPL_ACC_RED_ELEM_VALS_CLAUSE create(red_elem_vals [0:num_red_elems])
 #else
 #define KOKKOS_IMPL_ACC_ACCESS_ELEMENTS(THREADID) element_values[THREADID]
+#define KOKKOS_IMPL_ACC_ACCESS_RED_ELEMS(THREADID) red_elem_vals[THREADID]
 #define KOKKOS_IMPL_ACC_ELEMENT_VALUES_CLAUSE private(element_values [0:num_elements])
+#define KOKKOS_IMPL_ACC_RED_ELEM_VALS_CLAUSE private(red_elem_vals [0:num_red_elems])
 #endif
 /* clang-format on */
 
@@ -60,6 +65,7 @@ class ParallelScanOpenACCBase {
   // prefix sum algorithm proposed by Hillis and Steele (doi:10.1145/7902.7903),
   // which offers a shorter span and more parallelism but may not be
   // work-efficient.
+  // It takes a Reduce-Scan-Scan approach to parallelize across chunks.
   void OpenACCParallelScanRangePolicy(const IndexType begin,
                                       const IndexType end, IndexType chunk_size,
                                       const int async_arg) const {
@@ -77,9 +83,11 @@ class ParallelScanOpenACCBase {
     const IndexType N        = end - begin;
     const IndexType n_chunks = (N + chunk_size - 1) / chunk_size;
 #ifdef KOKKOS_COMPILER_CLANG
-    int const num_elements = n_chunks * 2 * chunk_size;
+    int const num_elements  = n_chunks * 2 * chunk_size;
+    int const num_red_elems = n_chunks * chunk_size;
 #else
-    int const num_elements = 2 * chunk_size;
+    int const num_elements  = 2 * chunk_size;
+    int const num_red_elems = chunk_size;
 #endif
     Kokkos::View<ValueType*, Kokkos::Experimental::OpenACCSpace> chunk_values(
         "Kokkos::OpenACCParallelScan::chunk_values", n_chunks);
@@ -90,53 +98,53 @@ class ParallelScanOpenACCBase {
     std::unique_ptr<ValueType[]> element_values_owner(
         new ValueType[num_elements]);
     ValueType* element_values = element_values_owner.get();
+    std::unique_ptr<ValueType[]> red_elem_vals_owner(
+        new ValueType[num_red_elems]);
+    ValueType* red_elem_vals = red_elem_vals_owner.get();
     typename Analysis::Reducer final_reducer(m_functor);
 
 #pragma acc enter data copyin(functor, final_reducer) \
     copyin(chunk_values, offset_values) async(async_arg)
 
     /* clang-format off */
-KOKKOS_IMPL_ACC_PRAGMA(parallel loop gang vector_length(chunk_size) KOKKOS_IMPL_ACC_ELEMENT_VALUES_CLAUSE present(functor, chunk_values, final_reducer) async(async_arg))
+KOKKOS_IMPL_ACC_PRAGMA(parallel loop gang vector_length(chunk_size) KOKKOS_IMPL_ACC_RED_ELEM_VALS_CLAUSE present(functor, chunk_values, final_reducer) async(async_arg))
     /* clang-format on */
     for (IndexType team_id = 0; team_id < n_chunks; ++team_id) {
-      IndexType current_step = 0;
-      IndexType next_step    = 1;
-      IndexType temp;
 #pragma acc loop vector
       for (IndexType thread_id = 0; thread_id < chunk_size; ++thread_id) {
         const IndexType local_offset = team_id * chunk_size + begin;
         const IndexType idx          = local_offset + thread_id;
         ValueType update;
         final_reducer.init(&update);
-        if ((idx > begin) && (idx < end)) functor(idx - 1, update, false);
-        KOKKOS_IMPL_ACC_ACCESS_ELEMENTS(thread_id) = update;
+        if (idx < end) functor(idx, update, false);
+        KOKKOS_IMPL_ACC_ACCESS_RED_ELEMS(thread_id) = update;
       }
-      for (IndexType step_size = 1; step_size < chunk_size; step_size *= 2) {
+      // chunk-local reduction
+      IndexType t_size = chunk_size;
+      for (IndexType step_size = (chunk_size >> 1); step_size > 0;
+           step_size >>= 1) {
 #pragma acc loop vector
         for (IndexType thread_id = 0; thread_id < chunk_size; ++thread_id) {
           if (thread_id < step_size) {
-            KOKKOS_IMPL_ACC_ACCESS_ELEMENTS(next_step * chunk_size +
-                                            thread_id) =
-                KOKKOS_IMPL_ACC_ACCESS_ELEMENTS(current_step * chunk_size +
-                                                thread_id);
-          } else {
-            ValueType localValue = KOKKOS_IMPL_ACC_ACCESS_ELEMENTS(
-                current_step * chunk_size + thread_id);
-            final_reducer.join(&localValue, &KOKKOS_IMPL_ACC_ACCESS_ELEMENTS(
-                                                current_step * chunk_size +
-                                                thread_id - step_size));
-            KOKKOS_IMPL_ACC_ACCESS_ELEMENTS(next_step * chunk_size +
-                                            thread_id) = localValue;
+            final_reducer.join(
+                &KOKKOS_IMPL_ACC_ACCESS_RED_ELEMS(thread_id),
+                &KOKKOS_IMPL_ACC_ACCESS_RED_ELEMS(thread_id + step_size));
+          }
+          IndexType check_odd = t_size & 1;
+          if (check_odd == 1) {
+            if (thread_id == 0) {
+              final_reducer.join(&KOKKOS_IMPL_ACC_ACCESS_RED_ELEMS(thread_id),
+                                 &KOKKOS_IMPL_ACC_ACCESS_RED_ELEMS(t_size - 1));
+            }
           }
         }
-        temp         = current_step;
-        current_step = next_step;
-        next_step    = temp;
+        t_size = step_size;
       }
-      chunk_values(team_id) = KOKKOS_IMPL_ACC_ACCESS_ELEMENTS(
-          current_step * chunk_size + chunk_size - 1);
+      // save the reduction result of each chunk
+      chunk_values(team_id) = KOKKOS_IMPL_ACC_ACCESS_RED_ELEMS(0);
     }
 
+    // serial exclusive scan of the reduction results of all the chunks
     ValueType tempValue;
 #pragma acc parallel loop seq num_gangs(1) num_workers(1) vector_length(1) \
     present(chunk_values, offset_values, final_reducer) async(async_arg)
@@ -154,21 +162,18 @@ KOKKOS_IMPL_ACC_PRAGMA(parallel loop gang vector_length(chunk_size) KOKKOS_IMPL_
 KOKKOS_IMPL_ACC_PRAGMA(parallel loop gang vector_length(chunk_size) KOKKOS_IMPL_ACC_ELEMENT_VALUES_CLAUSE present(functor, offset_values, final_reducer) copyin(m_result_total) async(async_arg))
     /* clang-format on */
     for (IndexType team_id = 0; team_id < n_chunks; ++team_id) {
-      IndexType current_step = 0;
-      IndexType next_step    = 1;
-      IndexType temp;
 #pragma acc loop vector
       for (IndexType thread_id = 0; thread_id < chunk_size; ++thread_id) {
         const IndexType local_offset = team_id * chunk_size + begin;
         const IndexType idx          = local_offset + thread_id;
         ValueType update;
         final_reducer.init(&update);
-        if (thread_id == 0) {
-          final_reducer.join(&update, &offset_values(team_id));
-        }
-        if ((idx > begin) && (idx < end)) functor(idx - 1, update, false);
+        if (idx < end) functor(idx, update, false);
         KOKKOS_IMPL_ACC_ACCESS_ELEMENTS(thread_id) = update;
       }
+      IndexType current_step = 0;
+      IndexType next_step    = 1;
+      IndexType temp;
       for (IndexType step_size = 1; step_size < chunk_size; step_size *= 2) {
 #pragma acc loop vector
         for (IndexType thread_id = 0; thread_id < chunk_size; ++thread_id) {
@@ -195,8 +200,18 @@ KOKKOS_IMPL_ACC_PRAGMA(parallel loop gang vector_length(chunk_size) KOKKOS_IMPL_
       for (IndexType thread_id = 0; thread_id < chunk_size; ++thread_id) {
         const IndexType local_offset = team_id * chunk_size + begin;
         const IndexType idx          = local_offset + thread_id;
-        ValueType update             = KOKKOS_IMPL_ACC_ACCESS_ELEMENTS(
-            current_step * chunk_size + thread_id);
+
+        ValueType update;
+        final_reducer.init(&update);
+        final_reducer.join(&update, &offset_values(team_id));
+        // Reconstruct the exclusive prefix from the chunk-local inclusive scan
+        // to avoid rereading the previous chunk tail.
+        if (thread_id > 0) {
+          final_reducer.join(&update,
+                             &KOKKOS_IMPL_ACC_ACCESS_ELEMENTS(
+                                 current_step * chunk_size + thread_id - 1));
+        }
+
         if (idx < end) functor(idx, update, true);
         if (idx == end - 1) {
           if (m_result_ptr_device_accessible) {
@@ -304,5 +319,7 @@ class Kokkos::Impl::ParallelScanWithTotal<
 
 #undef KOKKOS_IMPL_ACC_ACCESS_ELEMENTS
 #undef KOKKOS_IMPL_ACC_ELEMENT_VALUES_CLAUSE
+#undef KOKKOS_IMPL_ACC_ACCESS_RED_ELEMS
+#undef KOKKOS_IMPL_ACC_RED_ELEM_VALS_CLAUSE
 
 #endif
diff --git a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP.hpp b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP.hpp
index edb519129b5..a49f9b4cfaa 100644
--- a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP.hpp
+++ b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP.hpp
@@ -49,6 +49,7 @@ class OpenMP {
   using device_type          = Kokkos::Device<execution_space, memory_space>;
   using array_layout         = LayoutRight;
   using size_type            = memory_space::size_type;
+  using index_type           = memory_space::index_type;
   using scratch_memory_space = ScratchMemorySpace<OpenMP>;
 
   KOKKOS_DEFAULTED_FUNCTION OpenMP(const OpenMP&) = default;
@@ -119,6 +120,7 @@ inline int OpenMP::impl_thread_pool_rank() noexcept {
   KOKKOS_IF_ON_HOST((return omp_get_thread_num();))
 
   KOKKOS_IF_ON_DEVICE((return -1;))
+  KOKKOS_IMPL_UNREACHABLE();
 }
 
 inline int OpenMP::impl_thread_pool_size(int depth) const {
@@ -130,6 +132,7 @@ int OpenMP::impl_hardware_thread_id() noexcept {
   KOKKOS_IF_ON_HOST((return omp_get_thread_num();))
 
   KOKKOS_IF_ON_DEVICE((return -1;))
+  KOKKOS_IMPL_UNREACHABLE();
 }
 
 namespace Tools {
@@ -154,7 +157,6 @@ struct MemorySpaceAccess<Kokkos::OpenMP::memory_space,
                          Kokkos::OpenMP::scratch_memory_space> {
   enum : bool { assignable = false };
   enum : bool { accessible = true };
-  enum : bool { deepcopy = false };
 };
 
 }  // namespace Impl
diff --git a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Instance.cpp b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Instance.cpp
index c5ba54a0b12..88abd144877 100644
--- a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Instance.cpp
+++ b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Instance.cpp
@@ -6,11 +6,7 @@
 #endif
 
 #include <Kokkos_Macros.hpp>
-#ifdef KOKKOS_ENABLE_EXPERIMENTAL_CXX20_MODULES
-import kokkos.core;
-#else
 #include <Kokkos_Core.hpp>
-#endif
 
 #include <OpenMP/Kokkos_OpenMP_Instance.hpp>
 #include <impl/Kokkos_Error.hpp>
@@ -155,13 +151,7 @@ OpenMPInternal::OpenMPInternal(int arg_pool_size)
       constexpr char msg[] =
           "Kokkos::OpenMP instances can only be created outside OpenMP "
           "regions!";
-#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4
-      if (Kokkos::show_warnings()) {
-        std::cerr << msg << '\n';
-      }
-#else
       Kokkos::abort(msg);
-#endif
     }
     std::scoped_lock lock(all_instances_mutex);
     all_instances.push_back(this);
diff --git a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Instance.hpp b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Instance.hpp
index e913ca623d4..036ab151804 100644
--- a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Instance.hpp
+++ b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Instance.hpp
@@ -101,12 +101,10 @@ inline bool execute_in_serial(OpenMP const& space = OpenMP()) {
       (space.impl_internal_space_instance()->get_level() < omp_get_level() &&
        !(is_nested && (omp_get_level() == 1)));
 
-#ifndef KOKKOS_ENABLE_DEPRECATED_CODE_4
   if (max_parallel_level_exceeded)
     Kokkos::abort(
         "Kokkos::OpenMP: Nested parallelism requires the maximum active levels "
         "to be larger than 1 and not more than two levels are supported!");
-#endif
 
   return max_parallel_level_exceeded;
 }
diff --git a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Team.hpp b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Team.hpp
index 0efd572061b..aeeebd51689 100644
--- a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Team.hpp
+++ b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Team.hpp
@@ -86,7 +86,7 @@ class TeamPolicyInternal<Kokkos::OpenMP, Properties...>
 
   inline static int scratch_size_max(int level) {
     return (level == 0 ? 1024 * 32 :  // Roughly L1 size
-                20 * 1024 * 1024);    // Limit to keep compatibility with CUDA
+                80 * 1024 * 1024);    // Limit to keep compatibility with CUDA
   }
 
   //----------------------------------------
diff --git a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_UniqueToken.hpp b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_UniqueToken.hpp
index 6efaf4a8e49..4284dce05cc 100644
--- a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_UniqueToken.hpp
+++ b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_UniqueToken.hpp
@@ -44,6 +44,7 @@ class UniqueToken<OpenMP, UniqueTokenScope::Instance> {
     KOKKOS_IF_ON_HOST((return m_count;))
 
     KOKKOS_IF_ON_DEVICE((return 0;))
+    KOKKOS_IMPL_UNREACHABLE();
   }
 
   /// \brief acquire value such that 0 <= value < size()
@@ -65,6 +66,7 @@ class UniqueToken<OpenMP, UniqueTokenScope::Instance> {
          return result.first;))
 
     KOKKOS_IF_ON_DEVICE((return 0;))
+    KOKKOS_IMPL_UNREACHABLE();
   }
 
   /// \brief release a value acquired by generate
@@ -96,6 +98,7 @@ class UniqueToken<OpenMP, UniqueTokenScope::Global> {
         (return Kokkos::Impl::OpenMPInternal::max_hardware_threads();))
 
     KOKKOS_IF_ON_DEVICE((return 0;))
+    KOKKOS_IMPL_UNREACHABLE();
   }
 
   /// \brief acquire value such that 0 <= value < size()
@@ -106,6 +109,7 @@ class UniqueToken<OpenMP, UniqueTokenScope::Global> {
     KOKKOS_IF_ON_HOST((return omp_get_thread_num();))
 
     KOKKOS_IF_ON_DEVICE((return 0;))
+    KOKKOS_IMPL_UNREACHABLE();
   }
 
   /// \brief release a value acquired by generate
diff --git a/lib/kokkos/core/src/SYCL/Kokkos_SYCL.cpp b/lib/kokkos/core/src/SYCL/Kokkos_SYCL.cpp
index 7a83f26584b..b58c12c7c2d 100644
--- a/lib/kokkos/core/src/SYCL/Kokkos_SYCL.cpp
+++ b/lib/kokkos/core/src/SYCL/Kokkos_SYCL.cpp
@@ -10,11 +10,7 @@
 #include <SYCL/Kokkos_SYCL.hpp>
 #include <Kokkos_HostSpace.hpp>
 #include <Kokkos_Macros.hpp>
-#ifdef KOKKOS_ENABLE_EXPERIMENTAL_CXX20_MODULES
-import kokkos.core;
-#else
 #include <Kokkos_Core.hpp>
-#endif
 
 #include <impl/Kokkos_CheckUsage.hpp>
 #include <impl/Kokkos_DeviceManagement.hpp>
diff --git a/lib/kokkos/core/src/SYCL/Kokkos_SYCL.hpp b/lib/kokkos/core/src/SYCL/Kokkos_SYCL.hpp
index 518140bb9fd..26a695c56aa 100644
--- a/lib/kokkos/core/src/SYCL/Kokkos_SYCL.hpp
+++ b/lib/kokkos/core/src/SYCL/Kokkos_SYCL.hpp
@@ -40,6 +40,7 @@ class SYCL {
 
   using array_layout = LayoutLeft;
   using size_type    = memory_space::size_type;
+  using index_type   = memory_space::index_type;
 
   using scratch_memory_space = ScratchMemorySpace<SYCL>;
 
diff --git a/lib/kokkos/core/src/SYCL/Kokkos_SYCL_Abort.hpp b/lib/kokkos/core/src/SYCL/Kokkos_SYCL_Abort.hpp
index 24e8fe8edd7..7b7b0a7d99e 100644
--- a/lib/kokkos/core/src/SYCL/Kokkos_SYCL_Abort.hpp
+++ b/lib/kokkos/core/src/SYCL/Kokkos_SYCL_Abort.hpp
@@ -12,7 +12,8 @@ namespace Kokkos {
 namespace Impl {
 
 inline void sycl_abort(char const* msg) {
-#ifdef NDEBUG
+// FIXME_WINDOWS __assert_fail isn't defined
+#if defined(NDEBUG) || defined(_MSC_VER)
   Kokkos::printf("Aborting with message %s.\n", msg);
 #else
   // Choosing "" here causes problems but a single whitespace character works.
diff --git a/lib/kokkos/core/src/SYCL/Kokkos_SYCL_GraphNodeKernel.hpp b/lib/kokkos/core/src/SYCL/Kokkos_SYCL_GraphNodeKernel.hpp
index 892459b309a..42db3c330ff 100644
--- a/lib/kokkos/core/src/SYCL/Kokkos_SYCL_GraphNodeKernel.hpp
+++ b/lib/kokkos/core/src/SYCL/Kokkos_SYCL_GraphNodeKernel.hpp
@@ -10,7 +10,6 @@
 
 #include <Kokkos_Parallel.hpp>
 #include <Kokkos_Parallel_Reduce.hpp>
-#include <Kokkos_PointerOwnership.hpp>
 
 #include <SYCL/Kokkos_SYCL_GraphNode_Impl.hpp>
 
@@ -20,7 +19,7 @@ namespace Impl {
 template <typename Functor>
 struct GraphNodeThenHostImpl<Kokkos::SYCL, Functor> {
  private:
-  using native_graph_t = sycl::ext::oneapi::experimental::command_graph<
+  using sycl_graph_t = sycl::ext::oneapi::experimental::command_graph<
       sycl::ext::oneapi::experimental::graph_state::modifiable>;
 
   std::optional<Functor> m_functor = std::nullopt;
@@ -32,7 +31,7 @@ struct GraphNodeThenHostImpl<Kokkos::SYCL, Functor> {
   explicit GraphNodeThenHostImpl(Functor functor)
       : m_functor{std::move(functor)} {}
 
-  void add_to_graph(native_graph_t& graph) {
+  void add_to_graph(sycl_graph_t& graph) {
     KOKKOS_ENSURES(!m_node);
     KOKKOS_ENSURES(m_functor.has_value());
     m_node = graph.add([&](sycl::handler& cgh) {
@@ -46,17 +45,17 @@ struct GraphNodeThenHostImpl<Kokkos::SYCL, Functor> {
 
 template <typename Functor>
 struct GraphNodeCaptureImpl<Kokkos::SYCL, Functor> {
-  using native_graph_t = sycl::ext::oneapi::experimental::command_graph<
+  using sycl_graph_t = sycl::ext::oneapi::experimental::command_graph<
       sycl::ext::oneapi::experimental::graph_state::modifiable>;
 
   Functor m_functor;
   std::optional<sycl::ext::oneapi::experimental::node> m_node = std::nullopt;
 
-  void capture(const Kokkos::SYCL& exec, native_graph_t& graph) {
+  void capture(const Kokkos::SYCL& exec, sycl_graph_t& graph) {
     auto& sycl_queue = exec.sycl_queue();
 
-    native_graph_t recorded_graph(sycl_queue.get_context(),
-                                  sycl_queue.get_device());
+    sycl_graph_t recorded_graph(sycl_queue.get_context(),
+                                sycl_queue.get_device());
 
     recorded_graph.begin_recording(sycl_queue);
     m_functor(exec);
diff --git a/lib/kokkos/core/src/SYCL/Kokkos_SYCL_Graph_Impl.hpp b/lib/kokkos/core/src/SYCL/Kokkos_SYCL_Graph_Impl.hpp
index 476e6264827..d171a6d5c7e 100644
--- a/lib/kokkos/core/src/SYCL/Kokkos_SYCL_Graph_Impl.hpp
+++ b/lib/kokkos/core/src/SYCL/Kokkos_SYCL_Graph_Impl.hpp
@@ -23,17 +23,16 @@ class GraphImpl<Kokkos::SYCL> {
   using device_handle_t = Kokkos::Impl::DeviceHandle<Kokkos::SYCL>;
 
  public:
-  using node_details_t = GraphNodeBackendSpecificDetails<Kokkos::SYCL>;
-  using root_node_impl_t =
-      GraphNodeImpl<Kokkos::SYCL, Kokkos::Experimental::TypeErasedTag,
-                    Kokkos::Experimental::TypeErasedTag>;
+  using node_details_t   = GraphNodeBackendSpecificDetails<Kokkos::SYCL>;
   using aggregate_impl_t = SYCLGraphNodeAggregate;
   using aggregate_node_impl_t =
       GraphNodeImpl<Kokkos::SYCL, aggregate_impl_t,
                     Kokkos::Experimental::TypeErasedTag>;
 
-  using native_graph_t = sycl::ext::oneapi::experimental::command_graph<
+  using sycl_graph_t = sycl::ext::oneapi::experimental::command_graph<
       sycl::ext::oneapi::experimental::graph_state::modifiable>;
+  using sycl_graph_exec_t = sycl::ext::oneapi::experimental::command_graph<
+      sycl::ext::oneapi::experimental::graph_state::executable>;
 
   // Not movable or copyable; it spends its whole life as a shared_ptr in the
   // Graph object.
@@ -47,7 +46,7 @@ class GraphImpl<Kokkos::SYCL> {
 
   explicit GraphImpl(const device_handle_t& device_handle);
 
-  GraphImpl(const device_handle_t& device_handle, native_graph_t native_graph);
+  GraphImpl(const device_handle_t& device_handle, sycl_graph_t graph);
 
   void add_node(std::shared_ptr<aggregate_node_impl_t> const& arg_node_ptr);
 
@@ -88,10 +87,8 @@ class GraphImpl<Kokkos::SYCL> {
 
  private:
   device_handle_t m_device_handle;
-  native_graph_t m_graph;
-  std::optional<sycl::ext::oneapi::experimental::command_graph<
-      sycl::ext::oneapi::experimental::graph_state::executable>>
-      m_graph_exec;
+  sycl_graph_t m_graph;
+  std::optional<sycl_graph_exec_t> m_graph_exec;
 
   std::vector<std::shared_ptr<node_details_t>> m_nodes;
 };
@@ -107,8 +104,8 @@ inline GraphImpl<Kokkos::SYCL>::GraphImpl(const device_handle_t& device_handle)
               m_device_handle.m_exec.sycl_queue().get_device()) {}
 
 inline GraphImpl<Kokkos::SYCL>::GraphImpl(const device_handle_t& device_handle,
-                                          native_graph_t native_graph)
-    : m_device_handle(device_handle), m_graph(std::move(native_graph)) {}
+                                          sycl_graph_t graph)
+    : m_device_handle(device_handle), m_graph(std::move(graph)) {}
 
 inline void GraphImpl<Kokkos::SYCL>::add_node(
     std::shared_ptr<aggregate_node_impl_t> const& arg_node_ptr) {
@@ -200,8 +197,8 @@ inline auto GraphImpl<Kokkos::SYCL>::get_device_handle() const noexcept
 
 inline auto GraphImpl<Kokkos::SYCL>::create_root_node_ptr() {
   KOKKOS_EXPECTS(!m_graph_exec);
-  auto rv                  = std::make_shared<root_node_impl_t>(m_device_handle,
-                                               _graph_node_is_root_ctor_tag{});
+  auto rv = std::make_shared<root_impl_t<Kokkos::SYCL>>(
+      m_device_handle, _graph_node_is_root_ctor_tag{});
   rv->node_details_t::node = m_graph.add();
   return rv;
 }
diff --git a/lib/kokkos/core/src/SYCL/Kokkos_SYCL_Half_Conversion.hpp b/lib/kokkos/core/src/SYCL/Kokkos_SYCL_Half_Conversion.hpp
index 5f53d08600e..d847b4a5153 100644
--- a/lib/kokkos/core/src/SYCL/Kokkos_SYCL_Half_Conversion.hpp
+++ b/lib/kokkos/core/src/SYCL/Kokkos_SYCL_Half_Conversion.hpp
@@ -12,79 +12,65 @@
 namespace Kokkos::Experimental {
 
 /************************** half conversions **********************************/
-KOKKOS_INLINE_FUNCTION
-half_t cast_to_half(half_t val) { return val; }
+inline half_t cast_to_half(half_t val) { return val; }
 
-KOKKOS_INLINE_FUNCTION
-half_t cast_to_half(float val) { return half_t::impl_type(val); }
-KOKKOS_INLINE_FUNCTION
-half_t cast_to_half(double val) { return half_t::impl_type(val); }
-KOKKOS_INLINE_FUNCTION
-half_t cast_to_half(short val) { return half_t::impl_type(val); }
-KOKKOS_INLINE_FUNCTION
-half_t cast_to_half(unsigned short val) { return half_t::impl_type(val); }
-KOKKOS_INLINE_FUNCTION
-half_t cast_to_half(int val) { return half_t::impl_type(val); }
-KOKKOS_INLINE_FUNCTION
-half_t cast_to_half(unsigned int val) { return half_t::impl_type(val); }
-KOKKOS_INLINE_FUNCTION
-half_t cast_to_half(long long val) { return half_t::impl_type(val); }
-KOKKOS_INLINE_FUNCTION
-half_t cast_to_half(unsigned long long val) { return half_t::impl_type(val); }
-KOKKOS_INLINE_FUNCTION
-half_t cast_to_half(long val) { return half_t::impl_type(val); }
-KOKKOS_INLINE_FUNCTION
-half_t cast_to_half(unsigned long val) { return half_t::impl_type(val); }
+inline half_t cast_to_half(float val) { return half_t::impl_type(val); }
+inline half_t cast_to_half(double val) { return half_t::impl_type(val); }
+inline half_t cast_to_half(short val) { return half_t::impl_type(val); }
+inline half_t cast_to_half(unsigned short val) {
+  return half_t::impl_type(val);
+}
+inline half_t cast_to_half(int val) { return half_t::impl_type(val); }
+inline half_t cast_to_half(unsigned int val) { return half_t::impl_type(val); }
+inline half_t cast_to_half(long long val) { return half_t::impl_type(val); }
+inline half_t cast_to_half(unsigned long long val) {
+  return half_t::impl_type(val);
+}
+inline half_t cast_to_half(long val) { return half_t::impl_type(val); }
+inline half_t cast_to_half(unsigned long val) { return half_t::impl_type(val); }
 
 template <class T>
-KOKKOS_INLINE_FUNCTION std::enable_if_t<std::is_same_v<T, float>, T>
-cast_from_half(half_t val) {
+std::enable_if_t<std::is_same_v<T, float>, T> cast_from_half(half_t val) {
   return static_cast<T>(half_t::impl_type(val));
 }
 template <class T>
-KOKKOS_INLINE_FUNCTION std::enable_if_t<std::is_same_v<T, double>, T>
-cast_from_half(half_t val) {
+std::enable_if_t<std::is_same_v<T, double>, T> cast_from_half(half_t val) {
   return static_cast<T>(half_t::impl_type(val));
 }
 template <class T>
-KOKKOS_INLINE_FUNCTION std::enable_if_t<std::is_same_v<T, short>, T>
-cast_from_half(half_t val) {
+std::enable_if_t<std::is_same_v<T, short>, T> cast_from_half(half_t val) {
   return static_cast<T>(half_t::impl_type(val));
 }
 template <class T>
-KOKKOS_INLINE_FUNCTION std::enable_if_t<std::is_same_v<T, unsigned short>, T>
-cast_from_half(half_t val) {
+std::enable_if_t<std::is_same_v<T, unsigned short>, T> cast_from_half(
+    half_t val) {
   return static_cast<T>(half_t::impl_type(val));
 }
 template <class T>
-KOKKOS_INLINE_FUNCTION std::enable_if_t<std::is_same_v<T, int>, T>
-cast_from_half(half_t val) {
+std::enable_if_t<std::is_same_v<T, int>, T> cast_from_half(half_t val) {
   return static_cast<T>(half_t::impl_type(val));
 }
 template <class T>
-KOKKOS_INLINE_FUNCTION std::enable_if_t<std::is_same_v<T, unsigned int>, T>
-cast_from_half(half_t val) {
+std::enable_if_t<std::is_same_v<T, unsigned int>, T> cast_from_half(
+    half_t val) {
   return static_cast<T>(half_t::impl_type(val));
 }
 template <class T>
-KOKKOS_INLINE_FUNCTION std::enable_if_t<std::is_same_v<T, long long>, T>
-cast_from_half(half_t val) {
+std::enable_if_t<std::is_same_v<T, long long>, T> cast_from_half(half_t val) {
   return static_cast<T>(half_t::impl_type(val));
 }
 template <class T>
-KOKKOS_INLINE_FUNCTION
-    std::enable_if_t<std::is_same_v<T, unsigned long long>, T>
-    cast_from_half(half_t val) {
+std::enable_if_t<std::is_same_v<T, unsigned long long>, T> cast_from_half(
+    half_t val) {
   return static_cast<T>(half_t::impl_type(val));
 }
 template <class T>
-KOKKOS_INLINE_FUNCTION std::enable_if_t<std::is_same_v<T, long>, T>
-cast_from_half(half_t val) {
+std::enable_if_t<std::is_same_v<T, long>, T> cast_from_half(half_t val) {
   return static_cast<T>(half_t::impl_type(val));
 }
 template <class T>
-KOKKOS_INLINE_FUNCTION std::enable_if_t<std::is_same_v<T, unsigned long>, T>
-cast_from_half(half_t val) {
+std::enable_if_t<std::is_same_v<T, unsigned long>, T> cast_from_half(
+    half_t val) {
   return static_cast<T>(half_t::impl_type(val));
 }
 
@@ -96,81 +82,69 @@ cast_from_half(half_t val) {
 namespace Kokkos::Experimental {
 
 /************************** bhalf conversions *********************************/
-KOKKOS_INLINE_FUNCTION
-bhalf_t cast_to_bhalf(bhalf_t val) { return val; }
+inline bhalf_t cast_to_bhalf(bhalf_t val) { return val; }
 
-KOKKOS_INLINE_FUNCTION
-bhalf_t cast_to_bhalf(float val) { return bhalf_t::impl_type(val); }
-KOKKOS_INLINE_FUNCTION
-bhalf_t cast_to_bhalf(double val) { return bhalf_t::impl_type(val); }
-KOKKOS_INLINE_FUNCTION
-bhalf_t cast_to_bhalf(short val) { return bhalf_t::impl_type(val); }
-KOKKOS_INLINE_FUNCTION
-bhalf_t cast_to_bhalf(unsigned short val) { return bhalf_t::impl_type(val); }
-KOKKOS_INLINE_FUNCTION
-bhalf_t cast_to_bhalf(int val) { return bhalf_t::impl_type(val); }
-KOKKOS_INLINE_FUNCTION
-bhalf_t cast_to_bhalf(unsigned int val) { return bhalf_t::impl_type(val); }
-KOKKOS_INLINE_FUNCTION
-bhalf_t cast_to_bhalf(long long val) { return bhalf_t::impl_type(val); }
-KOKKOS_INLINE_FUNCTION
-bhalf_t cast_to_bhalf(unsigned long long val) {
+inline bhalf_t cast_to_bhalf(float val) { return bhalf_t::impl_type(val); }
+inline bhalf_t cast_to_bhalf(double val) { return bhalf_t::impl_type(val); }
+inline bhalf_t cast_to_bhalf(short val) { return bhalf_t::impl_type(val); }
+inline bhalf_t cast_to_bhalf(unsigned short val) {
+  return bhalf_t::impl_type(val);
+}
+inline bhalf_t cast_to_bhalf(int val) { return bhalf_t::impl_type(val); }
+inline bhalf_t cast_to_bhalf(unsigned int val) {
+  return bhalf_t::impl_type(val);
+}
+inline bhalf_t cast_to_bhalf(long long val) { return bhalf_t::impl_type(val); }
+inline bhalf_t cast_to_bhalf(unsigned long long val) {
+  return bhalf_t::impl_type(val);
+}
+inline bhalf_t cast_to_bhalf(long val) { return bhalf_t::impl_type(val); }
+inline bhalf_t cast_to_bhalf(unsigned long val) {
   return bhalf_t::impl_type(val);
 }
-KOKKOS_INLINE_FUNCTION
-bhalf_t cast_to_bhalf(long val) { return bhalf_t::impl_type(val); }
-KOKKOS_INLINE_FUNCTION
-bhalf_t cast_to_bhalf(unsigned long val) { return bhalf_t::impl_type(val); }
 
 template <class T>
-KOKKOS_INLINE_FUNCTION std::enable_if_t<std::is_same_v<T, float>, T>
-cast_from_bhalf(bhalf_t val) {
+std::enable_if_t<std::is_same_v<T, float>, T> cast_from_bhalf(bhalf_t val) {
   return static_cast<T>(bhalf_t::impl_type(val));
 }
 template <class T>
-KOKKOS_INLINE_FUNCTION std::enable_if_t<std::is_same_v<T, double>, T>
-cast_from_bhalf(bhalf_t val) {
+std::enable_if_t<std::is_same_v<T, double>, T> cast_from_bhalf(bhalf_t val) {
   return static_cast<T>(bhalf_t::impl_type(val));
 }
 template <class T>
-KOKKOS_INLINE_FUNCTION std::enable_if_t<std::is_same_v<T, short>, T>
-cast_from_bhalf(bhalf_t val) {
+std::enable_if_t<std::is_same_v<T, short>, T> cast_from_bhalf(bhalf_t val) {
   return static_cast<T>(bhalf_t::impl_type(val));
 }
 template <class T>
-KOKKOS_INLINE_FUNCTION std::enable_if_t<std::is_same_v<T, unsigned short>, T>
-cast_from_bhalf(bhalf_t val) {
+std::enable_if_t<std::is_same_v<T, unsigned short>, T> cast_from_bhalf(
+    bhalf_t val) {
   return static_cast<T>(bhalf_t::impl_type(val));
 }
 template <class T>
-KOKKOS_INLINE_FUNCTION std::enable_if_t<std::is_same_v<T, int>, T>
-cast_from_bhalf(bhalf_t val) {
+std::enable_if_t<std::is_same_v<T, int>, T> cast_from_bhalf(bhalf_t val) {
   return static_cast<T>(bhalf_t::impl_type(val));
 }
 template <class T>
-KOKKOS_INLINE_FUNCTION std::enable_if_t<std::is_same_v<T, unsigned int>, T>
-cast_from_bhalf(bhalf_t val) {
+std::enable_if_t<std::is_same_v<T, unsigned int>, T> cast_from_bhalf(
+    bhalf_t val) {
   return static_cast<T>(bhalf_t::impl_type(val));
 }
 template <class T>
-KOKKOS_INLINE_FUNCTION std::enable_if_t<std::is_same_v<T, long long>, T>
-cast_from_bhalf(bhalf_t val) {
+std::enable_if_t<std::is_same_v<T, long long>, T> cast_from_bhalf(bhalf_t val) {
   return static_cast<T>(bhalf_t::impl_type(val));
 }
 template <class T>
-KOKKOS_INLINE_FUNCTION
-    std::enable_if_t<std::is_same_v<T, unsigned long long>, T>
-    cast_from_bhalf(bhalf_t val) {
+std::enable_if_t<std::is_same_v<T, unsigned long long>, T> cast_from_bhalf(
+    bhalf_t val) {
   return static_cast<T>(bhalf_t::impl_type(val));
 }
 template <class T>
-KOKKOS_INLINE_FUNCTION std::enable_if_t<std::is_same_v<T, long>, T>
-cast_from_bhalf(bhalf_t val) {
+std::enable_if_t<std::is_same_v<T, long>, T> cast_from_bhalf(bhalf_t val) {
   return static_cast<T>(bhalf_t::impl_type(val));
 }
 template <class T>
-KOKKOS_INLINE_FUNCTION std::enable_if_t<std::is_same_v<T, unsigned long>, T>
-cast_from_bhalf(bhalf_t val) {
+std::enable_if_t<std::is_same_v<T, unsigned long>, T> cast_from_bhalf(
+    bhalf_t val) {
   return static_cast<T>(bhalf_t::impl_type(val));
 }
 }  // namespace Kokkos::Experimental
diff --git a/lib/kokkos/core/src/SYCL/Kokkos_SYCL_Half_Impl_Type.hpp b/lib/kokkos/core/src/SYCL/Kokkos_SYCL_Half_Impl_Type.hpp
index 72fb6adc603..0c7e53c466e 100644
--- a/lib/kokkos/core/src/SYCL/Kokkos_SYCL_Half_Impl_Type.hpp
+++ b/lib/kokkos/core/src/SYCL/Kokkos_SYCL_Half_Impl_Type.hpp
@@ -8,24 +8,14 @@
 
 #include <sycl/sycl.hpp>
 
-// Make sure no one else tries to define half_t
-#ifndef KOKKOS_IMPL_HALF_TYPE_DEFINED
-#define KOKKOS_IMPL_HALF_TYPE_DEFINED
-#define KOKKOS_IMPL_SYCL_HALF_TYPE_DEFINED
-
 namespace Kokkos::Impl {
 struct half_impl_t {
   using type = sycl::half;
 };
 }  // namespace Kokkos::Impl
-#endif  // KOKKOS_IMPL_HALF_TYPE_DEFINED
 
-// Make sure no one else tries to define bhalf_t
-#ifndef KOKKOS_IMPL_BHALF_TYPE_DEFINED
 // FIXME_SYCL Evaluate when to drop the check
 #if __has_include(<sycl/ext/oneapi/bfloat16.hpp>)
-#define KOKKOS_IMPL_BHALF_TYPE_DEFINED
-#define KOKKOS_IMPL_SYCL_BHALF_TYPE_DEFINED
 namespace Kokkos::Impl {
 struct bhalf_impl_t {
   using type = sycl::ext::oneapi::bfloat16;
@@ -35,13 +25,10 @@ struct bhalf_impl_t {
 // FIXME_SYCL bfloat16 is only supported for compute capability 8.0 or higher
 // on Nvidia GPUs but SYCL_EXT_ONEAPI_BFLOAT16 is defined even for lower compute
 // capability.
-#define KOKKOS_IMPL_BHALF_TYPE_DEFINED
-#define KOKKOS_IMPL_SYCL_BHALF_TYPE_DEFINED
 namespace Kokkos::Impl {
 struct bhalf_impl_t {
   using type = sycl::ext::oneapi::experimental::bfloat16;
 };
 }  // namespace Kokkos::Impl
 #endif  // test for bfloat16 support
-#endif  // KOKKOS_IMPL_BHALF_TYPE_DEFINED
 #endif  // KOKKOS_SYCL_HALF_IMPL_TYPE_HPP_
diff --git a/lib/kokkos/core/src/SYCL/Kokkos_SYCL_Half_MathematicalFunctions.hpp b/lib/kokkos/core/src/SYCL/Kokkos_SYCL_Half_MathematicalFunctions.hpp
index 5055755dcf0..8c88a47234e 100644
--- a/lib/kokkos/core/src/SYCL/Kokkos_SYCL_Half_MathematicalFunctions.hpp
+++ b/lib/kokkos/core/src/SYCL/Kokkos_SYCL_Half_MathematicalFunctions.hpp
@@ -10,34 +10,33 @@ namespace Kokkos {
 namespace Impl {
 #ifdef KOKKOS_IMPL_SYCL_HALF_TYPE_DEFINED
 
-#define KOKKOS_SYCL_HALF_UNARY_FUNCTION(OP)              \
-  KOKKOS_INLINE_FUNCTION Experimental::half_t impl_##OP( \
-      Experimental::half_t x) {                          \
-    return sycl::OP(Experimental::half_t::impl_type(x)); \
+#define KOKKOS_SYCL_HALF_UNARY_FUNCTION(OP)                       \
+  inline Experimental::half_t impl_##OP(Experimental::half_t x) { \
+    return sycl::OP(Experimental::half_t::impl_type(x));          \
   }
 
-#define KOKKOS_SYCL_HALF_BINARY_FUNCTION(OP)             \
-  KOKKOS_INLINE_FUNCTION Experimental::half_t impl_##OP( \
-      Experimental::half_t x, Experimental::half_t y) {  \
-    return static_cast<Experimental::half_t>(            \
-        sycl::OP(Experimental::half_t::impl_type(x),     \
-                 Experimental::half_t::impl_type(y)));   \
+#define KOKKOS_SYCL_HALF_BINARY_FUNCTION(OP)                      \
+  inline Experimental::half_t impl_##OP(Experimental::half_t x,   \
+                                        Experimental::half_t y) { \
+    return static_cast<Experimental::half_t>(                     \
+        sycl::OP(Experimental::half_t::impl_type(x),              \
+                 Experimental::half_t::impl_type(y)));            \
   }
 
-#define KOKKOS_SYCL_HALF_TERNARY_INT_PTR_FUNCTION(OP)           \
-  KOKKOS_INLINE_FUNCTION Experimental::half_t impl_##OP(        \
-      Experimental::half_t x, Experimental::half_t y, int* z) { \
-    return static_cast<Experimental::half_t>(                   \
-        sycl::OP(Experimental::half_t::impl_type(x),            \
-                 Experimental::half_t::impl_type(y), z));       \
+#define KOKKOS_SYCL_HALF_TERNARY_INT_PTR_FUNCTION(OP)                     \
+  inline Experimental::half_t impl_##OP(Experimental::half_t x,           \
+                                        Experimental::half_t y, int* z) { \
+    return static_cast<Experimental::half_t>(                             \
+        sycl::OP(Experimental::half_t::impl_type(x),                      \
+                 Experimental::half_t::impl_type(y), z));                 \
   }
 
-#define KOKKOS_SYCL_HALF_UNARY_PREDICATE(OP)                      \
-  KOKKOS_INLINE_FUNCTION bool impl_##OP(Experimental::half_t x) { \
-    return sycl::OP(Experimental::half_t::impl_type(x));          \
+#define KOKKOS_SYCL_HALF_UNARY_PREDICATE(OP)             \
+  inline bool impl_##OP(Experimental::half_t x) {        \
+    return sycl::OP(Experimental::half_t::impl_type(x)); \
   }
 
-KOKKOS_INLINE_FUNCTION Kokkos::Experimental::half_t impl_test_fallback_half(
+inline Kokkos::Experimental::half_t impl_test_fallback_half(
     Kokkos::Experimental::half_t) {
   return Kokkos::Experimental::half_t(0.f);
 }
@@ -110,29 +109,28 @@ KOKKOS_SYCL_HALF_UNARY_FUNCTION(rsqrt)
 
 #ifdef KOKKOS_IMPL_SYCL_BHALF_TYPE_DEFINED
 
-#define KOKKOS_SYCL_BHALF_UNARY_FUNCTION(OP)              \
-  KOKKOS_INLINE_FUNCTION Experimental::bhalf_t impl_##OP( \
-      Experimental::bhalf_t x) {                          \
-    return sycl::ext::oneapi::experimental::OP(           \
-        Experimental::bhalf_t::impl_type(x));             \
+#define KOKKOS_SYCL_BHALF_UNARY_FUNCTION(OP)                        \
+  inline Experimental::bhalf_t impl_##OP(Experimental::bhalf_t x) { \
+    return sycl::ext::oneapi::experimental::OP(                     \
+        Experimental::bhalf_t::impl_type(x));                       \
   }
 
-#define KOKKOS_SYCL_BHALF_BINARY_FUNCTION(OP)             \
-  KOKKOS_INLINE_FUNCTION Experimental::bhalf_t impl_##OP( \
-      Experimental::bhalf_t x, Experimental::bhalf_t y) { \
-    return static_cast<Experimental::bhalf_t>(            \
-        sycl::ext::oneapi::experimental::OP(              \
-            Experimental::bhalf_t::impl_type(x),          \
-            Experimental::bhalf_t::impl_type(y)));        \
+#define KOKKOS_SYCL_BHALF_BINARY_FUNCTION(OP)                       \
+  inline Experimental::bhalf_t impl_##OP(Experimental::bhalf_t x,   \
+                                         Experimental::bhalf_t y) { \
+    return static_cast<Experimental::bhalf_t>(                      \
+        sycl::ext::oneapi::experimental::OP(                        \
+            Experimental::bhalf_t::impl_type(x),                    \
+            Experimental::bhalf_t::impl_type(y)));                  \
   }
 
-#define KOKKOS_SYCL_BHALF_UNARY_PREDICATE(OP)                      \
-  KOKKOS_INLINE_FUNCTION bool impl_##OP(Experimental::bhalf_t x) { \
-    return sycl::ext::oneapi::experimental::OP(                    \
-        Experimental::bhalf_t::impl_type(x));                      \
+#define KOKKOS_SYCL_BHALF_UNARY_PREDICATE(OP)      \
+  inline bool impl_##OP(Experimental::bhalf_t x) { \
+    return sycl::ext::oneapi::experimental::OP(    \
+        Experimental::bhalf_t::impl_type(x));      \
   }
 
-KOKKOS_INLINE_FUNCTION Kokkos::Experimental::bhalf_t impl_test_fallback_bhalf(
+inline Kokkos::Experimental::bhalf_t impl_test_fallback_bhalf(
     Kokkos::Experimental::bhalf_t) {
   return Kokkos::Experimental::bhalf_t(0.f);
 }
diff --git a/lib/kokkos/core/src/SYCL/Kokkos_SYCL_Instance.cpp b/lib/kokkos/core/src/SYCL/Kokkos_SYCL_Instance.cpp
index 16eb33b5e8b..82a97d5c0eb 100644
--- a/lib/kokkos/core/src/SYCL/Kokkos_SYCL_Instance.cpp
+++ b/lib/kokkos/core/src/SYCL/Kokkos_SYCL_Instance.cpp
@@ -6,12 +6,8 @@
 #endif
 
 #include <Kokkos_Macros.hpp>
-#ifdef KOKKOS_ENABLE_EXPERIMENTAL_CXX20_MODULES
-import kokkos.core; // kokkos_malloc
-#else
-#include <Kokkos_Core.hpp>  // kokkos_malloc
-#endif
-
+#include <impl/Kokkos_CStyleMemoryManagement.hpp>
+#include <Kokkos_CopyViews.hpp>  // ZeroMemset
 #include <impl/Kokkos_CheckedIntegerOps.hpp>
 #include <impl/Kokkos_Error.hpp>
 
diff --git a/lib/kokkos/core/src/SYCL/Kokkos_SYCL_Instance.hpp b/lib/kokkos/core/src/SYCL/Kokkos_SYCL_Instance.hpp
index 5546008da9d..19c491e5ec3 100644
--- a/lib/kokkos/core/src/SYCL/Kokkos_SYCL_Instance.hpp
+++ b/lib/kokkos/core/src/SYCL/Kokkos_SYCL_Instance.hpp
@@ -16,7 +16,8 @@ namespace Impl {
 
 class SYCLInternal {
  public:
-  using size_type = unsigned int;
+  using size_type  = unsigned int;
+  using index_type = std::make_signed_t<size_type>;
 
   static HostSharedPtr<SYCLInternal> default_instance;
 
diff --git a/lib/kokkos/core/src/SYCL/Kokkos_SYCL_MDRangePolicy.hpp b/lib/kokkos/core/src/SYCL/Kokkos_SYCL_MDRangePolicy.hpp
index 7c3cf260c84..ee7ef49b130 100644
--- a/lib/kokkos/core/src/SYCL/Kokkos_SYCL_MDRangePolicy.hpp
+++ b/lib/kokkos/core/src/SYCL/Kokkos_SYCL_MDRangePolicy.hpp
@@ -49,7 +49,9 @@ struct TileSizeRecommended<Kokkos::SYCL> {
     using tile_type = typename Policy::tile_type;
 
     if constexpr (InnerDirection == Iterate::Left) {
-      if constexpr (Rank == 2) {
+      if constexpr (Rank == 1) {
+        return tile_type{256};
+      } else if constexpr (Rank == 2) {
         return tile_type{32, 8};
       } else if constexpr (Rank == 3) {
         return tile_type{32, 2, 4};
@@ -67,7 +69,9 @@ struct TileSizeRecommended<Kokkos::SYCL> {
       tile_sizes[0] = 16;
       return tile_sizes;
     } else {
-      if constexpr (Rank == 2) {
+      if constexpr (Rank == 1) {
+        return tile_type{256};
+      } else if constexpr (Rank == 2) {
         return tile_type{8, 32};
       } else if constexpr (Rank == 3) {
         return tile_type{4, 2, 32};
diff --git a/lib/kokkos/core/src/SYCL/Kokkos_SYCL_ParallelFor_MDRange.hpp b/lib/kokkos/core/src/SYCL/Kokkos_SYCL_ParallelFor_MDRange.hpp
index f88752e58e1..e7d964d2c48 100644
--- a/lib/kokkos/core/src/SYCL/Kokkos_SYCL_ParallelFor_MDRange.hpp
+++ b/lib/kokkos/core/src/SYCL/Kokkos_SYCL_ParallelFor_MDRange.hpp
@@ -24,7 +24,7 @@ class Kokkos::Impl::ParallelFor<FunctorType, Kokkos::MDRangePolicy<Traits...>,
   using array_index_type = typename Policy::array_index_type;
   using index_type       = typename Policy::index_type;
   using WorkTag          = typename Policy::work_tag;
-  using MaxGridSize      = Kokkos::Array<index_type, 3>;
+  using MaxGridSize      = Kokkos::Array<std::size_t, 3>;
   using array_type       = typename Policy::point_type;
 
   const FunctorType m_functor;
@@ -35,9 +35,10 @@ class Kokkos::Impl::ParallelFor<FunctorType, Kokkos::MDRangePolicy<Traits...>,
   array_type m_upper;
   array_type m_extent;  // tile_size * num_tiles
 
-  template <typename FunctorWrapper>
+  template <bool UseStride, typename FunctorWrapper>
   sycl::event sycl_direct_launch(const FunctorWrapper& functor_wrapper,
-                                 const sycl::event& memcpy_event) const {
+                                 const sycl::event& memcpy_event,
+                                 const sycl::nd_range<3>& range) const {
     // Convenience references
     const Kokkos::SYCL& space = m_policy.space();
     sycl::queue& q            = space.sycl_queue();
@@ -50,9 +51,6 @@ class Kokkos::Impl::ParallelFor<FunctorType, Kokkos::MDRangePolicy<Traits...>,
 
     desul::ensure_sycl_lock_arrays_on_device(q);
 
-    const auto range =
-        Kokkos::Impl::compute_device_launch_params(m_policy, m_max_grid_size);
-
     auto cgh_lambda = [&, range](sycl::handler& cgh) {
       const sycl::range<3> global_range = range.get_global_range();
       const sycl::range<3> local_range  = range.get_local_range();
@@ -83,8 +81,8 @@ class Kokkos::Impl::ParallelFor<FunctorType, Kokkos::MDRangePolicy<Traits...>,
         const index_type n_global_z = item.get_group_range(0);
 
         Kokkos::Impl::DeviceIterate<Policy::rank, array_index_type, index_type,
-                                    FunctorType, Policy::inner_direction,
-                                    typename Policy::work_tag>(
+                                    Policy::inner_direction, UseStride,
+                                    FunctorType, typename Policy::work_tag>(
             lower_bound, upper_bound, extent, functor_wrapper.get_functor(),
             {n_global_x, n_global_y, n_global_z},
             {n_local_x, n_local_y, n_local_z}, {global_x, global_y, global_z},
@@ -126,9 +124,7 @@ class Kokkos::Impl::ParallelFor<FunctorType, Kokkos::MDRangePolicy<Traits...>,
     // as the one varying the fastest, so the order must be reversed for Kokkos
     // see:
     // https://registry.khronos.org/SYCL/specs/sycl-2020/html/sycl-2020.html#sec:multi-dim-linearization
-    return {static_cast<index_type>(max_grid_size[2]),
-            static_cast<index_type>(max_grid_size[1]),
-            static_cast<index_type>(max_grid_size[0])};
+    return {max_grid_size[2], max_grid_size[1], max_grid_size[0]};
 #else
     // otherwise, we consider that the max is infinite
     return {std::numeric_limits<index_type>::max(),
@@ -152,8 +148,74 @@ class Kokkos::Impl::ParallelFor<FunctorType, Kokkos::MDRangePolicy<Traits...>,
 
     auto functor_wrapper =
         Impl::make_sycl_function_wrapper(m_functor, indirectKernelMem);
-    sycl::event event =
-        sycl_direct_launch(functor_wrapper, functor_wrapper.get_copy_event());
+
+    // Compute launch range once and determine if a grid-stride loop is needed
+    const auto range =
+        Kokkos::Impl::compute_device_launch_params(m_policy, m_max_grid_size);
+    const sycl::range<3> local_range = range.get_local_range();
+
+    bool need_grid_stride = true;
+
+    // NOLINTNEXTLINE(bugprone-branch-clone)
+    if constexpr (Policy::rank == 1) {
+      if ((m_max_grid_size[0] * local_range[0]) >=
+          static_cast<std::size_t>(m_extent[0])) {
+        need_grid_stride = false;
+      }
+    } else if constexpr (Policy::rank == 2) {
+      if ((m_max_grid_size[0] * local_range[0]) >=
+              static_cast<std::size_t>(m_extent[0]) &&
+          (m_max_grid_size[1] * local_range[1]) >=
+              static_cast<std::size_t>(m_extent[1])) {
+        need_grid_stride = false;
+      }
+    } else if constexpr (Policy::rank == 3) {
+      if ((m_max_grid_size[0] * local_range[0]) >=
+              static_cast<std::size_t>(m_extent[0]) &&
+          (m_max_grid_size[1] * local_range[1]) >=
+              static_cast<std::size_t>(m_extent[1]) &&
+          (m_max_grid_size[2] * local_range[2]) >=
+              static_cast<std::size_t>(m_extent[2])) {
+        need_grid_stride = false;
+      }
+    } else if constexpr (Policy::rank == 4) {
+      if ((m_max_grid_size[0] * local_range[0]) >=
+              static_cast<std::size_t>(m_extent[0] * m_extent[1]) &&
+          (m_max_grid_size[1] * local_range[1]) >=
+              static_cast<std::size_t>(m_extent[2]) &&
+          (m_max_grid_size[2] * local_range[2]) >=
+              static_cast<std::size_t>(m_extent[3])) {
+        need_grid_stride = false;
+      }
+    } else if constexpr (Policy::rank == 5) {
+      if ((m_max_grid_size[0] * local_range[0]) >=
+              static_cast<std::size_t>(m_extent[0] * m_extent[1]) &&
+          (m_max_grid_size[1] * local_range[1]) >=
+              static_cast<std::size_t>(m_extent[2] * m_extent[3]) &&
+          (m_max_grid_size[2] * local_range[2]) >=
+              static_cast<std::size_t>(m_extent[4])) {
+        need_grid_stride = false;
+      }
+    } else if constexpr (Policy::rank == 6) {
+      if ((m_max_grid_size[0] * local_range[0]) >=
+              static_cast<std::size_t>(m_extent[0] * m_extent[1]) &&
+          (m_max_grid_size[1] * local_range[1]) >=
+              static_cast<std::size_t>(m_extent[2] * m_extent[3]) &&
+          (m_max_grid_size[2] * local_range[2]) >=
+              static_cast<std::size_t>(m_extent[4] * m_extent[5])) {
+        need_grid_stride = false;
+      }
+    }
+
+    sycl::event event;
+    if (need_grid_stride) {
+      event = sycl_direct_launch<true>(functor_wrapper,
+                                       functor_wrapper.get_copy_event(), range);
+    } else {
+      event = sycl_direct_launch<false>(
+          functor_wrapper, functor_wrapper.get_copy_event(), range);
+    }
+
     functor_wrapper.register_event(event);
   }
 
diff --git a/lib/kokkos/core/src/SYCL/Kokkos_SYCL_ParallelScan_Range.hpp b/lib/kokkos/core/src/SYCL/Kokkos_SYCL_ParallelScan_Range.hpp
index 06fe8b962bb..4d47c270587 100644
--- a/lib/kokkos/core/src/SYCL/Kokkos_SYCL_ParallelScan_Range.hpp
+++ b/lib/kokkos/core/src/SYCL/Kokkos_SYCL_ParallelScan_Range.hpp
@@ -358,11 +358,6 @@ class ParallelScanSYCLBase {
 
     auto& instance = *m_policy.space().impl_internal_space_instance();
 
-    // Only let one instance at a time resize the instance's scratch memory
-    // allocations.
-    std::scoped_lock<std::mutex> scratch_buffers_lock(
-        instance.m_mutexScratchSpace);
-
     Kokkos::Impl::SYCLInternal::IndirectKernelMem& indirectKernelMem =
         instance.get_indirect_kernel_mem();
 
@@ -394,6 +389,13 @@ class Kokkos::Impl::ParallelScan<FunctorType, Kokkos::RangePolicy<Traits...>,
   using Base = ParallelScanSYCLBase<FunctorType, void, Traits...>;
 
   inline void execute() {
+    // Only let one instance at a time resize the instance's scratch memory
+    // allocations.
+    std::scoped_lock<std::mutex> scratch_buffers_lock(
+        Base::m_policy.space()
+            .impl_internal_space_instance()
+            ->m_mutexScratchSpace);
+
     Base::impl_execute([]() {});
   }
 
@@ -414,6 +416,13 @@ class Kokkos::Impl::ParallelScanWithTotal<
   const Kokkos::SYCL& m_exec;
 
   inline void execute() {
+    // Only let one instance at a time resize the instance's scratch memory
+    // allocations.
+    std::scoped_lock<std::mutex> scratch_buffers_lock(
+        Base::m_policy.space()
+            .impl_internal_space_instance()
+            ->m_mutexScratchSpace);
+
     Base::impl_execute([&]() {
       const long long nwork = Base::m_policy.end() - Base::m_policy.begin();
       if (nwork > 0 && !Base::m_result_ptr_device_accessible) {
diff --git a/lib/kokkos/core/src/SYCL/Kokkos_SYCL_Space.hpp b/lib/kokkos/core/src/SYCL/Kokkos_SYCL_Space.hpp
index f699a2f7d6b..bc5d343819f 100644
--- a/lib/kokkos/core/src/SYCL/Kokkos_SYCL_Space.hpp
+++ b/lib/kokkos/core/src/SYCL/Kokkos_SYCL_Space.hpp
@@ -32,6 +32,7 @@ class SYCLDeviceUSMSpace {
   using memory_space    = SYCLDeviceUSMSpace;
   using device_type     = Kokkos::Device<execution_space, memory_space>;
   using size_type       = Impl::SYCLInternal::size_type;
+  using index_type      = Impl::SYCLInternal::index_type;
 
   SYCLDeviceUSMSpace();
   explicit SYCLDeviceUSMSpace(sycl::queue queue);
@@ -63,6 +64,7 @@ class SYCLSharedUSMSpace {
   using memory_space    = SYCLSharedUSMSpace;
   using device_type     = Kokkos::Device<execution_space, memory_space>;
   using size_type       = Impl::SYCLInternal::size_type;
+  using index_type      = Impl::SYCLInternal::index_type;
 
   SYCLSharedUSMSpace();
   explicit SYCLSharedUSMSpace(sycl::queue queue);
@@ -104,6 +106,7 @@ class SYCLHostUSMSpace {
   using memory_space    = SYCLHostUSMSpace;
   using device_type     = Kokkos::Device<execution_space, memory_space>;
   using size_type       = Impl::SYCLInternal::size_type;
+  using index_type      = Impl::SYCLInternal::index_type;
 
   SYCLHostUSMSpace();
   explicit SYCLHostUSMSpace(sycl::queue queue);
@@ -168,7 +171,6 @@ template <>
 struct MemorySpaceAccess<Kokkos::HostSpace, Kokkos::SYCLDeviceUSMSpace> {
   enum : bool { assignable = false };
   enum : bool { accessible = false };
-  enum : bool { deepcopy = true };
 };
 
 template <>
@@ -176,7 +178,6 @@ struct MemorySpaceAccess<Kokkos::HostSpace, Kokkos::SYCLSharedUSMSpace> {
   // HostSpace::execution_space != SYCLSharedUSMSpace::execution_space
   enum : bool { assignable = false };
   enum : bool { accessible = true };
-  enum : bool { deepcopy = true };
 };
 
 template <>
@@ -185,14 +186,12 @@ struct MemorySpaceAccess<Kokkos::HostSpace, Kokkos::SYCLHostUSMSpace> {
   // SYCLHostUSMSpace::execution_space
   enum : bool { assignable = true };
   enum : bool { accessible = true };
-  enum : bool { deepcopy = true };
 };
 
 template <>
 struct MemorySpaceAccess<Kokkos::SYCLDeviceUSMSpace, Kokkos::HostSpace> {
   enum : bool { assignable = false };
   enum : bool { accessible = false };
-  enum : bool { deepcopy = true };
 };
 
 template <>
@@ -201,7 +200,6 @@ struct MemorySpaceAccess<Kokkos::SYCLDeviceUSMSpace,
   // SYCLDeviceUSMSpace::execution_space == SYCLSharedUSMSpace::execution_space
   enum : bool { assignable = true };
   enum : bool { accessible = true };
-  enum : bool { deepcopy = true };
 };
 
 template <>
@@ -210,7 +208,6 @@ struct MemorySpaceAccess<Kokkos::SYCLDeviceUSMSpace, Kokkos::SYCLHostUSMSpace> {
   // SYCLHostUSMSpace::execution_space
   enum : bool { assignable = false };
   enum : bool { accessible = true };  // SYCLDeviceUSMSpace::execution_space
-  enum : bool { deepcopy = true };
 };
 
 //----------------------------------------
@@ -221,7 +218,6 @@ template <>
 struct MemorySpaceAccess<Kokkos::SYCLSharedUSMSpace, Kokkos::HostSpace> {
   enum : bool { assignable = false };
   enum : bool { accessible = false };  // SYCL cannot access HostSpace
-  enum : bool { deepcopy = true };
 };
 
 template <>
@@ -234,7 +230,6 @@ struct MemorySpaceAccess<Kokkos::SYCLSharedUSMSpace,
 
   // SYCLSharedUSMSpace::execution_space can access SYCLDeviceUSMSpace
   enum : bool { accessible = true };
-  enum : bool { deepcopy = true };
 };
 
 template <>
@@ -243,28 +238,24 @@ struct MemorySpaceAccess<Kokkos::SYCLSharedUSMSpace, Kokkos::SYCLHostUSMSpace> {
   // SYCLHostUSMSpace::execution_space
   enum : bool { assignable = false };
   enum : bool { accessible = true };  // SYCLSharedUSMSpace::execution_space
-  enum : bool { deepcopy = true };
 };
 
 template <>
 struct MemorySpaceAccess<Kokkos::SYCLHostUSMSpace, Kokkos::HostSpace> {
   enum : bool { assignable = false };  // Cannot access from SYCL
   enum : bool { accessible = true };   // SYCLHostUSMSpace::execution_space
-  enum : bool { deepcopy = true };
 };
 
 template <>
 struct MemorySpaceAccess<Kokkos::SYCLHostUSMSpace, Kokkos::SYCLDeviceUSMSpace> {
   enum : bool { assignable = false };  // Cannot access from Host
   enum : bool { accessible = false };
-  enum : bool { deepcopy = true };
 };
 
 template <>
 struct MemorySpaceAccess<Kokkos::SYCLHostUSMSpace, Kokkos::SYCLSharedUSMSpace> {
   enum : bool { assignable = false };  // different execution_space
   enum : bool { accessible = true };   // same accessibility
-  enum : bool { deepcopy = true };
 };
 
 template <>
@@ -272,7 +263,6 @@ struct MemorySpaceAccess<Kokkos::SYCLDeviceUSMSpace,
                          Kokkos::ScratchMemorySpace<Kokkos::SYCL>> {
   enum : bool { assignable = false };
   enum : bool { accessible = true };
-  enum : bool { deepcopy = false };
 };
 
 }  // namespace Impl
diff --git a/lib/kokkos/core/src/SYCL/Kokkos_SYCL_Team.hpp b/lib/kokkos/core/src/SYCL/Kokkos_SYCL_Team.hpp
index 3839aa386aa..ebfa11b5e12 100644
--- a/lib/kokkos/core/src/SYCL/Kokkos_SYCL_Team.hpp
+++ b/lib/kokkos/core/src/SYCL/Kokkos_SYCL_Team.hpp
@@ -34,43 +34,33 @@ class SYCLTeamMember {
   int m_league_size;
 
  public:
-  KOKKOS_INLINE_FUNCTION
   const execution_space::scratch_memory_space& team_shmem() const {
     return m_team_shared.set_team_thread_mode(0, 1, 0);
   }
 
-  KOKKOS_INLINE_FUNCTION
   const execution_space::scratch_memory_space& team_scratch(
       const int level) const {
     return m_team_shared.set_team_thread_mode(level, 1, 0);
   }
 
-  KOKKOS_INLINE_FUNCTION
   const execution_space::scratch_memory_space& thread_scratch(
       const int level) const {
     return m_team_shared.set_team_thread_mode(level, team_size(), team_rank());
   }
 
-  KOKKOS_INLINE_FUNCTION int league_rank() const { return m_league_rank; }
-  KOKKOS_INLINE_FUNCTION int league_size() const { return m_league_size; }
-  KOKKOS_INLINE_FUNCTION int team_rank() const {
-    return m_item.get_local_id(0);
-  }
-  KOKKOS_INLINE_FUNCTION int team_size() const {
-    return m_item.get_local_range(0);
-  }
-  KOKKOS_INLINE_FUNCTION void team_barrier() const {
-    sycl::group_barrier(m_item.get_group());
-  }
+  int league_rank() const { return m_league_rank; }
+  int league_size() const { return m_league_size; }
+  int team_rank() const { return m_item.get_local_id(0); }
+  int team_size() const { return m_item.get_local_range(0); }
+  void team_barrier() const { sycl::group_barrier(m_item.get_group()); }
 
-  KOKKOS_INLINE_FUNCTION const sycl::nd_item<2>& item() const { return m_item; }
+  const sycl::nd_item<2>& item() const { return m_item; }
 
   //--------------------------------------------------------------------------
 
   template <class ValueType>
-  KOKKOS_INLINE_FUNCTION
-      std::enable_if_t<std::is_trivially_copyable_v<ValueType>>
-      team_broadcast(ValueType& val, const int thread_id) const {
+  std::enable_if_t<std::is_trivially_copyable_v<ValueType>> team_broadcast(
+      ValueType& val, const int thread_id) const {
     val = sycl::group_broadcast(m_item.get_group(), val,
                                 sycl::id<2>(thread_id, 0));
   }
@@ -78,9 +68,8 @@ class SYCLTeamMember {
   // FIXME_SYCL remove/adapt this overload once the Intel oneAPI implementation
   // is conforming to the SYCL2020 standard (allowing trivially-copyable types)
   template <class ValueType>
-  KOKKOS_INLINE_FUNCTION
-      std::enable_if_t<!std::is_trivially_copyable_v<ValueType>>
-      team_broadcast(ValueType& val, const int thread_id) const {
+  std::enable_if_t<!std::is_trivially_copyable_v<ValueType>> team_broadcast(
+      ValueType& val, const int thread_id) const {
     // Wait for shared data write until all threads arrive here
     sycl::group_barrier(m_item.get_group());
     if (m_item.get_local_id(1) == 0 &&
@@ -93,8 +82,8 @@ class SYCLTeamMember {
   }
 
   template <class Closure, class ValueType>
-  KOKKOS_INLINE_FUNCTION void team_broadcast(Closure const& f, ValueType& val,
-                                             const int thread_id) const {
+  void team_broadcast(Closure const& f, ValueType& val,
+                      const int thread_id) const {
     f(val);
     team_broadcast(val, thread_id);
   }
@@ -103,15 +92,15 @@ class SYCLTeamMember {
   /**\brief  Reduction across a team
    */
   template <typename ReducerType>
-  KOKKOS_INLINE_FUNCTION std::enable_if_t<is_reducer<ReducerType>::value>
-  team_reduce(ReducerType const& reducer) const noexcept {
+  std::enable_if_t<is_reducer<ReducerType>::value> team_reduce(
+      ReducerType const& reducer) const noexcept {
     team_reduce(reducer, reducer.reference());
   }
 
   template <typename ReducerType>
-  KOKKOS_INLINE_FUNCTION std::enable_if_t<is_reducer<ReducerType>::value>
-  team_reduce(ReducerType const& reducer,
-              typename ReducerType::value_type& value) const noexcept {
+  std::enable_if_t<is_reducer<ReducerType>::value> team_reduce(
+      ReducerType const& reducer,
+      typename ReducerType::value_type& value) const noexcept {
     using value_type = typename ReducerType::value_type;
     using wrapped_reducer_type =
         typename Impl::FunctorAnalysis<Impl::FunctorPatternInterface::REDUCE,
@@ -122,8 +111,7 @@ class SYCLTeamMember {
   }
 
   template <typename WrappedReducerType>
-  KOKKOS_INLINE_FUNCTION std::enable_if_t<is_reducer<WrappedReducerType>::value>
-  impl_team_reduce(
+  std::enable_if_t<is_reducer<WrappedReducerType>::value> impl_team_reduce(
       WrappedReducerType const& wrapped_reducer,
       typename WrappedReducerType::value_type& value) const noexcept {
     using value_type = typename WrappedReducerType::value_type;
@@ -211,8 +199,7 @@ class SYCLTeamMember {
    *  non-deterministic.
    */
   template <typename Type>
-  KOKKOS_INLINE_FUNCTION Type team_scan(const Type& input_value,
-                                        Type* const global_accum) const {
+  Type team_scan(const Type& input_value, Type* const global_accum) const {
     Type value                 = input_value;
     auto sg                    = m_item.get_sub_group();
     const auto sub_group_range = sg.get_local_range()[0];
@@ -294,22 +281,22 @@ class SYCLTeamMember {
    *    reduction_total = dev.team_scan( value ) + value ;
    */
   template <typename Type>
-  KOKKOS_INLINE_FUNCTION Type team_scan(const Type& value) const {
+  Type team_scan(const Type& value) const {
     return this->template team_scan<Type>(value, nullptr);
   }
 
   //----------------------------------------
 
   template <typename ReducerType>
-  KOKKOS_INLINE_FUNCTION std::enable_if_t<is_reducer<ReducerType>::value>
-  vector_reduce(ReducerType const& reducer) const {
+  std::enable_if_t<is_reducer<ReducerType>::value> vector_reduce(
+      ReducerType const& reducer) const {
     vector_reduce(reducer, reducer.reference());
   }
 
   template <typename ReducerType>
-  KOKKOS_INLINE_FUNCTION std::enable_if_t<is_reducer<ReducerType>::value>
-  vector_reduce(ReducerType const& reducer,
-                typename ReducerType::value_type& value) const {
+  std::enable_if_t<is_reducer<ReducerType>::value> vector_reduce(
+      ReducerType const& reducer,
+      typename ReducerType::value_type& value) const {
     using value_type = typename ReducerType::value_type;
     using wrapped_reducer_type =
         typename Impl::FunctorAnalysis<Impl::FunctorPatternInterface::REDUCE,
@@ -320,9 +307,9 @@ class SYCLTeamMember {
   }
 
   template <typename WrappedReducerType>
-  KOKKOS_INLINE_FUNCTION std::enable_if_t<is_reducer<WrappedReducerType>::value>
-  impl_vector_reduce(WrappedReducerType const& wrapped_reducer,
-                     typename WrappedReducerType::value_type& value) const {
+  std::enable_if_t<is_reducer<WrappedReducerType>::value> impl_vector_reduce(
+      WrappedReducerType const& wrapped_reducer,
+      typename WrappedReducerType::value_type& value) const {
     const auto tidx1   = m_item.get_local_id(1);
     const auto grange1 = m_item.get_local_range(1);
 
@@ -354,7 +341,6 @@ class SYCLTeamMember {
   //----------------------------------------
   // Private for the driver
 
-  KOKKOS_INLINE_FUNCTION
   SYCLTeamMember(sycl::local_ptr<void> shared, const std::size_t shared_begin,
                  const std::size_t shared_size,
                  sycl::global_ptr<void> scratch_level_1_ptr,
@@ -394,12 +380,10 @@ struct TeamThreadRangeBoundariesStruct<iType, SYCLTeamMember> {
   const iType start;
   const iType end;
 
-  KOKKOS_INLINE_FUNCTION
   TeamThreadRangeBoundariesStruct(const SYCLTeamMember& arg_thread,
                                   iType arg_count)
       : member(arg_thread), start(0), end(arg_count) {}
 
-  KOKKOS_INLINE_FUNCTION
   TeamThreadRangeBoundariesStruct(const SYCLTeamMember& arg_thread,
                                   iType arg_begin, iType arg_end)
       : member(arg_thread), start(arg_begin), end(arg_end) {}
@@ -412,12 +396,10 @@ struct TeamVectorRangeBoundariesStruct<iType, SYCLTeamMember> {
   const iType start;
   const iType end;
 
-  KOKKOS_INLINE_FUNCTION
   TeamVectorRangeBoundariesStruct(const SYCLTeamMember& arg_thread,
                                   const iType& arg_count)
       : member(arg_thread), start(0), end(arg_count) {}
 
-  KOKKOS_INLINE_FUNCTION
   TeamVectorRangeBoundariesStruct(const SYCLTeamMember& arg_thread,
                                   const iType& arg_begin, const iType& arg_end)
       : member(arg_thread), start(arg_begin), end(arg_end) {}
@@ -430,12 +412,10 @@ struct ThreadVectorRangeBoundariesStruct<iType, SYCLTeamMember> {
   const index_type start;
   const index_type end;
 
-  KOKKOS_INLINE_FUNCTION
   ThreadVectorRangeBoundariesStruct(const SYCLTeamMember& arg_thread,
                                     index_type arg_count)
       : member(arg_thread), start(static_cast<index_type>(0)), end(arg_count) {}
 
-  KOKKOS_INLINE_FUNCTION
   ThreadVectorRangeBoundariesStruct(const SYCLTeamMember& arg_thread,
                                     index_type arg_begin, index_type arg_end)
       : member(arg_thread), start(arg_begin), end(arg_end) {}
@@ -444,16 +424,15 @@ struct ThreadVectorRangeBoundariesStruct<iType, SYCLTeamMember> {
 }  // namespace Impl
 
 template <typename iType>
-KOKKOS_INLINE_FUNCTION
-    Impl::TeamThreadRangeBoundariesStruct<iType, Impl::SYCLTeamMember>
-    TeamThreadRange(const Impl::SYCLTeamMember& thread, iType count) {
+Impl::TeamThreadRangeBoundariesStruct<iType, Impl::SYCLTeamMember>
+TeamThreadRange(const Impl::SYCLTeamMember& thread, iType count) {
   return Impl::TeamThreadRangeBoundariesStruct<iType, Impl::SYCLTeamMember>(
       thread, count);
 }
 
 template <typename iType1, typename iType2>
-KOKKOS_INLINE_FUNCTION Impl::TeamThreadRangeBoundariesStruct<
-    std::common_type_t<iType1, iType2>, Impl::SYCLTeamMember>
+Impl::TeamThreadRangeBoundariesStruct<std::common_type_t<iType1, iType2>,
+                                      Impl::SYCLTeamMember>
 TeamThreadRange(const Impl::SYCLTeamMember& thread, iType1 begin, iType2 end) {
   using iType = std::common_type_t<iType1, iType2>;
   return Impl::TeamThreadRangeBoundariesStruct<iType, Impl::SYCLTeamMember>(
@@ -461,16 +440,15 @@ TeamThreadRange(const Impl::SYCLTeamMember& thread, iType1 begin, iType2 end) {
 }
 
 template <typename iType>
-KOKKOS_INLINE_FUNCTION
-    Impl::TeamVectorRangeBoundariesStruct<iType, Impl::SYCLTeamMember>
-    TeamVectorRange(const Impl::SYCLTeamMember& thread, const iType& count) {
+Impl::TeamVectorRangeBoundariesStruct<iType, Impl::SYCLTeamMember>
+TeamVectorRange(const Impl::SYCLTeamMember& thread, const iType& count) {
   return Impl::TeamVectorRangeBoundariesStruct<iType, Impl::SYCLTeamMember>(
       thread, count);
 }
 
 template <typename iType1, typename iType2>
-KOKKOS_INLINE_FUNCTION Impl::TeamVectorRangeBoundariesStruct<
-    std::common_type_t<iType1, iType2>, Impl::SYCLTeamMember>
+Impl::TeamVectorRangeBoundariesStruct<std::common_type_t<iType1, iType2>,
+                                      Impl::SYCLTeamMember>
 TeamVectorRange(const Impl::SYCLTeamMember& thread, const iType1& begin,
                 const iType2& end) {
   using iType = std::common_type_t<iType1, iType2>;
@@ -479,16 +457,15 @@ TeamVectorRange(const Impl::SYCLTeamMember& thread, const iType1& begin,
 }
 
 template <typename iType>
-KOKKOS_INLINE_FUNCTION
-    Impl::ThreadVectorRangeBoundariesStruct<iType, Impl::SYCLTeamMember>
-    ThreadVectorRange(const Impl::SYCLTeamMember& thread, iType count) {
+Impl::ThreadVectorRangeBoundariesStruct<iType, Impl::SYCLTeamMember>
+ThreadVectorRange(const Impl::SYCLTeamMember& thread, iType count) {
   return Impl::ThreadVectorRangeBoundariesStruct<iType, Impl::SYCLTeamMember>(
       thread, count);
 }
 
 template <typename iType1, typename iType2>
-KOKKOS_INLINE_FUNCTION Impl::ThreadVectorRangeBoundariesStruct<
-    std::common_type_t<iType1, iType2>, Impl::SYCLTeamMember>
+Impl::ThreadVectorRangeBoundariesStruct<std::common_type_t<iType1, iType2>,
+                                        Impl::SYCLTeamMember>
 ThreadVectorRange(const Impl::SYCLTeamMember& thread, iType1 arg_begin,
                   iType2 arg_end) {
   using iType = std::common_type_t<iType1, iType2>;
@@ -496,14 +473,12 @@ ThreadVectorRange(const Impl::SYCLTeamMember& thread, iType1 arg_begin,
       thread, iType(arg_begin), iType(arg_end));
 }
 
-KOKKOS_INLINE_FUNCTION
-Impl::ThreadSingleStruct<Impl::SYCLTeamMember> PerTeam(
+inline Impl::ThreadSingleStruct<Impl::SYCLTeamMember> PerTeam(
     const Impl::SYCLTeamMember& thread) {
   return Impl::ThreadSingleStruct<Impl::SYCLTeamMember>(thread);
 }
 
-KOKKOS_INLINE_FUNCTION
-Impl::VectorSingleStruct<Impl::SYCLTeamMember> PerThread(
+inline Impl::VectorSingleStruct<Impl::SYCLTeamMember> PerThread(
     const Impl::SYCLTeamMember& thread) {
   return Impl::VectorSingleStruct<Impl::SYCLTeamMember>(thread);
 }
@@ -517,10 +492,9 @@ Impl::VectorSingleStruct<Impl::SYCLTeamMember> PerThread(
  * The range [0..N) is mapped to all threads of the calling thread team.
  */
 template <typename iType, class Closure>
-KOKKOS_INLINE_FUNCTION void parallel_for(
-    const Impl::TeamThreadRangeBoundariesStruct<iType, Impl::SYCLTeamMember>&
-        loop_boundaries,
-    const Closure& closure) {
+void parallel_for(const Impl::TeamThreadRangeBoundariesStruct<
+                      iType, Impl::SYCLTeamMember>& loop_boundaries,
+                  const Closure& closure) {
   for (iType i = loop_boundaries.start +
                  loop_boundaries.member.item().get_local_id(0);
        i < loop_boundaries.end;
@@ -539,10 +513,10 @@ KOKKOS_INLINE_FUNCTION void parallel_for(
  *  performed and put into result.
  */
 template <typename iType, class Closure, class ReducerType>
-KOKKOS_INLINE_FUNCTION std::enable_if_t<Kokkos::is_reducer<ReducerType>::value>
-parallel_reduce(const Impl::TeamThreadRangeBoundariesStruct<
-                    iType, Impl::SYCLTeamMember>& loop_boundaries,
-                const Closure& closure, const ReducerType& reducer) {
+std::enable_if_t<Kokkos::is_reducer<ReducerType>::value> parallel_reduce(
+    const Impl::TeamThreadRangeBoundariesStruct<iType, Impl::SYCLTeamMember>&
+        loop_boundaries,
+    const Closure& closure, const ReducerType& reducer) {
   using value_type            = typename ReducerType::value_type;
   using functor_analysis_type = typename Impl::FunctorAnalysis<
       Impl::FunctorPatternInterface::REDUCE,
@@ -575,10 +549,10 @@ parallel_reduce(const Impl::TeamThreadRangeBoundariesStruct<
  *  performed and put into result.
  */
 template <typename iType, class Closure, typename ValueType>
-KOKKOS_INLINE_FUNCTION std::enable_if_t<!Kokkos::is_reducer<ValueType>::value>
-parallel_reduce(const Impl::TeamThreadRangeBoundariesStruct<
-                    iType, Impl::SYCLTeamMember>& loop_boundaries,
-                const Closure& closure, ValueType& result) {
+std::enable_if_t<!Kokkos::is_reducer<ValueType>::value> parallel_reduce(
+    const Impl::TeamThreadRangeBoundariesStruct<iType, Impl::SYCLTeamMember>&
+        loop_boundaries,
+    const Closure& closure, ValueType& result) {
   using functor_analysis_type = typename Impl::FunctorAnalysis<
       Impl::FunctorPatternInterface::REDUCE,
       TeamPolicy<typename Impl::SYCLTeamMember::execution_space>, Closure,
@@ -613,10 +587,9 @@ parallel_reduce(const Impl::TeamThreadRangeBoundariesStruct<
  */
 // This is the same code as in CUDA.
 template <typename iType, typename FunctorType, typename ValueType>
-KOKKOS_INLINE_FUNCTION void parallel_scan(
-    const Impl::TeamThreadRangeBoundariesStruct<iType, Impl::SYCLTeamMember>&
-        loop_bounds,
-    const FunctorType& lambda, ValueType& return_val) {
+void parallel_scan(const Impl::TeamThreadRangeBoundariesStruct<
+                       iType, Impl::SYCLTeamMember>& loop_bounds,
+                   const FunctorType& lambda, ValueType& return_val) {
   // Extract ValueType from the Closure
   using closure_value_type = typename Kokkos::Impl::FunctorAnalysis<
       Kokkos::Impl::FunctorPatternInterface::SCAN, void, FunctorType,
@@ -641,7 +614,7 @@ KOKKOS_INLINE_FUNCTION void parallel_scan(
     // perform team scan
     local_accum = member.team_scan(local_accum);
     // add this blocks accum to total accumulation
-    auto val = accum + local_accum;
+    ValueType val = accum + local_accum;
     // user updates their data with total accumulation
     if (ii < loop_bounds.end) lambda(ii, val, true);
     // the last value needs to be propogated to next chunk
@@ -654,10 +627,9 @@ KOKKOS_INLINE_FUNCTION void parallel_scan(
 }
 
 template <typename iType, class FunctorType>
-KOKKOS_INLINE_FUNCTION void parallel_scan(
-    const Impl::TeamThreadRangeBoundariesStruct<iType, Impl::SYCLTeamMember>&
-        loop_bounds,
-    const FunctorType& lambda) {
+void parallel_scan(const Impl::TeamThreadRangeBoundariesStruct<
+                       iType, Impl::SYCLTeamMember>& loop_bounds,
+                   const FunctorType& lambda) {
   using value_type = typename Kokkos::Impl::FunctorAnalysis<
       Kokkos::Impl::FunctorPatternInterface::SCAN, void, FunctorType,
       void>::value_type;
@@ -667,10 +639,9 @@ KOKKOS_INLINE_FUNCTION void parallel_scan(
 }
 
 template <typename iType, class Closure>
-KOKKOS_INLINE_FUNCTION void parallel_for(
-    const Impl::TeamVectorRangeBoundariesStruct<iType, Impl::SYCLTeamMember>&
-        loop_boundaries,
-    const Closure& closure) {
+void parallel_for(const Impl::TeamVectorRangeBoundariesStruct<
+                      iType, Impl::SYCLTeamMember>& loop_boundaries,
+                  const Closure& closure) {
   const iType tidx0 = loop_boundaries.member.item().get_local_id(0);
   const iType tidx1 = loop_boundaries.member.item().get_local_id(1);
 
@@ -683,10 +654,10 @@ KOKKOS_INLINE_FUNCTION void parallel_for(
 }
 
 template <typename iType, class Closure, class ReducerType>
-KOKKOS_INLINE_FUNCTION std::enable_if_t<Kokkos::is_reducer<ReducerType>::value>
-parallel_reduce(const Impl::TeamVectorRangeBoundariesStruct<
-                    iType, Impl::SYCLTeamMember>& loop_boundaries,
-                const Closure& closure, const ReducerType& reducer) {
+std::enable_if_t<Kokkos::is_reducer<ReducerType>::value> parallel_reduce(
+    const Impl::TeamVectorRangeBoundariesStruct<iType, Impl::SYCLTeamMember>&
+        loop_boundaries,
+    const Closure& closure, const ReducerType& reducer) {
   using value_type            = typename ReducerType::value_type;
   using functor_analysis_type = typename Impl::FunctorAnalysis<
       Impl::FunctorPatternInterface::REDUCE,
@@ -716,10 +687,10 @@ parallel_reduce(const Impl::TeamVectorRangeBoundariesStruct<
 }
 
 template <typename iType, class Closure, typename ValueType>
-KOKKOS_INLINE_FUNCTION std::enable_if_t<!Kokkos::is_reducer<ValueType>::value>
-parallel_reduce(const Impl::TeamVectorRangeBoundariesStruct<
-                    iType, Impl::SYCLTeamMember>& loop_boundaries,
-                const Closure& closure, ValueType& result) {
+std::enable_if_t<!Kokkos::is_reducer<ValueType>::value> parallel_reduce(
+    const Impl::TeamVectorRangeBoundariesStruct<iType, Impl::SYCLTeamMember>&
+        loop_boundaries,
+    const Closure& closure, ValueType& result) {
   using functor_analysis_type = typename Impl::FunctorAnalysis<
       Impl::FunctorPatternInterface::REDUCE,
       TeamPolicy<typename Impl::SYCLTeamMember::execution_space>, Closure,
@@ -757,10 +728,9 @@ parallel_reduce(const Impl::TeamVectorRangeBoundariesStruct<
  * The range [0..N) is mapped to all vector lanes of the calling thread.
  */
 template <typename iType, class Closure>
-KOKKOS_INLINE_FUNCTION void parallel_for(
-    const Impl::ThreadVectorRangeBoundariesStruct<iType, Impl::SYCLTeamMember>&
-        loop_boundaries,
-    const Closure& closure) {
+void parallel_for(const Impl::ThreadVectorRangeBoundariesStruct<
+                      iType, Impl::SYCLTeamMember>& loop_boundaries,
+                  const Closure& closure) {
   const iType tidx1   = loop_boundaries.member.item().get_local_id(1);
   const iType grange1 = loop_boundaries.member.item().get_local_range(1);
 
@@ -791,10 +761,10 @@ KOKKOS_INLINE_FUNCTION void parallel_for(
  *  constructed value.
  */
 template <typename iType, class Closure, class ReducerType>
-KOKKOS_INLINE_FUNCTION std::enable_if_t<is_reducer<ReducerType>::value>
-parallel_reduce(Impl::ThreadVectorRangeBoundariesStruct<
-                    iType, Impl::SYCLTeamMember> const& loop_boundaries,
-                Closure const& closure, ReducerType const& reducer) {
+std::enable_if_t<is_reducer<ReducerType>::value> parallel_reduce(
+    Impl::ThreadVectorRangeBoundariesStruct<iType, Impl::SYCLTeamMember> const&
+        loop_boundaries,
+    Closure const& closure, ReducerType const& reducer) {
   using value_type            = typename ReducerType::value_type;
   using functor_analysis_type = typename Impl::FunctorAnalysis<
       Impl::FunctorPatternInterface::REDUCE,
@@ -830,10 +800,10 @@ parallel_reduce(Impl::ThreadVectorRangeBoundariesStruct<
  *  constructed value.
  */
 template <typename iType, class Closure, typename ValueType>
-KOKKOS_INLINE_FUNCTION std::enable_if_t<!is_reducer<ValueType>::value>
-parallel_reduce(Impl::ThreadVectorRangeBoundariesStruct<
-                    iType, Impl::SYCLTeamMember> const& loop_boundaries,
-                Closure const& closure, ValueType& result) {
+std::enable_if_t<!is_reducer<ValueType>::value> parallel_reduce(
+    Impl::ThreadVectorRangeBoundariesStruct<iType, Impl::SYCLTeamMember> const&
+        loop_boundaries,
+    Closure const& closure, ValueType& result) {
   using functor_analysis_type = typename Impl::FunctorAnalysis<
       Impl::FunctorPatternInterface::REDUCE,
       TeamPolicy<typename Impl::SYCLTeamMember::execution_space>, Closure,
@@ -868,10 +838,10 @@ parallel_reduce(Impl::ThreadVectorRangeBoundariesStruct<
  *  The last call to closure has final == true.
  */
 template <typename iType, class Closure, typename ReducerType>
-KOKKOS_INLINE_FUNCTION std::enable_if_t<Kokkos::is_reducer<ReducerType>::value>
-parallel_scan(const Impl::ThreadVectorRangeBoundariesStruct<
-                  iType, Impl::SYCLTeamMember>& loop_boundaries,
-              const Closure& closure, const ReducerType& reducer) {
+std::enable_if_t<Kokkos::is_reducer<ReducerType>::value> parallel_scan(
+    const Impl::ThreadVectorRangeBoundariesStruct<iType, Impl::SYCLTeamMember>&
+        loop_boundaries,
+    const Closure& closure, const ReducerType& reducer) {
   using value_type = typename Kokkos::Impl::FunctorAnalysis<
       Kokkos::Impl::FunctorPatternInterface::SCAN, void, Closure,
       void>::value_type;
@@ -941,10 +911,9 @@ parallel_scan(const Impl::ThreadVectorRangeBoundariesStruct<
  *  The last call to closure has final == true.
  */
 template <typename iType, class Closure>
-KOKKOS_INLINE_FUNCTION void parallel_scan(
-    const Impl::ThreadVectorRangeBoundariesStruct<iType, Impl::SYCLTeamMember>&
-        loop_boundaries,
-    const Closure& closure) {
+void parallel_scan(const Impl::ThreadVectorRangeBoundariesStruct<
+                       iType, Impl::SYCLTeamMember>& loop_boundaries,
+                   const Closure& closure) {
   using value_type = typename Kokkos::Impl::FunctorAnalysis<
       Kokkos::Impl::FunctorPatternInterface::SCAN, void, Closure,
       void>::value_type;
@@ -961,10 +930,9 @@ KOKKOS_INLINE_FUNCTION void parallel_scan(
  *  The last call to closure has final == true.
  */
 template <typename iType, class Closure, typename ValueType>
-KOKKOS_INLINE_FUNCTION void parallel_scan(
-    const Impl::ThreadVectorRangeBoundariesStruct<iType, Impl::SYCLTeamMember>&
-        loop_boundaries,
-    const Closure& closure, ValueType& return_val) {
+void parallel_scan(const Impl::ThreadVectorRangeBoundariesStruct<
+                       iType, Impl::SYCLTeamMember>& loop_boundaries,
+                   const Closure& closure, ValueType& return_val) {
   // Extract ValueType from the Closure
   using closure_value_type = typename Kokkos::Impl::FunctorAnalysis<
       Kokkos::Impl::FunctorPatternInterface::SCAN, void, Closure,
@@ -983,23 +951,20 @@ KOKKOS_INLINE_FUNCTION void parallel_scan(
 namespace Kokkos {
 
 template <class FunctorType>
-KOKKOS_INLINE_FUNCTION void single(
-    const Impl::VectorSingleStruct<Impl::SYCLTeamMember>& single_struct,
-    const FunctorType& lambda) {
+void single(const Impl::VectorSingleStruct<Impl::SYCLTeamMember>& single_struct,
+            const FunctorType& lambda) {
   if (single_struct.team_member.item().get_local_id(1) == 0) lambda();
 }
 
 template <class FunctorType>
-KOKKOS_INLINE_FUNCTION void single(
-    const Impl::ThreadSingleStruct<Impl::SYCLTeamMember>& single_struct,
-    const FunctorType& lambda) {
+void single(const Impl::ThreadSingleStruct<Impl::SYCLTeamMember>& single_struct,
+            const FunctorType& lambda) {
   if (single_struct.team_member.item().get_local_linear_id() == 0) lambda();
 }
 
 template <class FunctorType, class ValueType>
-KOKKOS_INLINE_FUNCTION void single(
-    const Impl::VectorSingleStruct<Impl::SYCLTeamMember>& single_struct,
-    const FunctorType& lambda, ValueType& val) {
+void single(const Impl::VectorSingleStruct<Impl::SYCLTeamMember>& single_struct,
+            const FunctorType& lambda, ValueType& val) {
   const sycl::nd_item<2> item = single_struct.team_member.item();
   const auto grange1          = item.get_local_range(1);
   const auto sg               = item.get_sub_group();
@@ -1018,9 +983,8 @@ KOKKOS_INLINE_FUNCTION void single(
 }
 
 template <class FunctorType, class ValueType>
-KOKKOS_INLINE_FUNCTION void single(
-    const Impl::ThreadSingleStruct<Impl::SYCLTeamMember>& single_struct,
-    const FunctorType& lambda, ValueType& val) {
+void single(const Impl::ThreadSingleStruct<Impl::SYCLTeamMember>& single_struct,
+            const FunctorType& lambda, ValueType& val) {
   if (single_struct.team_member.item().get_local_linear_id() == 0) lambda(val);
   single_struct.team_member.team_broadcast(val, 0);
 }
diff --git a/lib/kokkos/core/src/SYCL/Kokkos_SYCL_TeamPolicy.hpp b/lib/kokkos/core/src/SYCL/Kokkos_SYCL_TeamPolicy.hpp
index 03e1147d24e..a693cf6a299 100644
--- a/lib/kokkos/core/src/SYCL/Kokkos_SYCL_TeamPolicy.hpp
+++ b/lib/kokkos/core/src/SYCL/Kokkos_SYCL_TeamPolicy.hpp
@@ -117,7 +117,7 @@ class Kokkos::Impl::TeamPolicyInternal<Kokkos::SYCL, Properties...>
         (max_possible_team_size + 2) * sizeof(double);
     // arbitrarily setting level 1 scratch limit to 20MB
     constexpr size_t max_l1_scratch_size =
-        static_cast<size_t>(20) * 1024 * 1024;
+        static_cast<size_t>(80) * 1024 * 1024;
 
     size_t max_shmem = sycl_instance.m_maxShmemPerBlock;
     return (level == 0 ? max_shmem - max_reserved_shared_mem_per_team
diff --git a/lib/kokkos/core/src/SYCL/Kokkos_SYCL_UniqueToken.hpp b/lib/kokkos/core/src/SYCL/Kokkos_SYCL_UniqueToken.hpp
index 18466a76a55..75a49de2316 100644
--- a/lib/kokkos/core/src/SYCL/Kokkos_SYCL_UniqueToken.hpp
+++ b/lib/kokkos/core/src/SYCL/Kokkos_SYCL_UniqueToken.hpp
@@ -33,7 +33,6 @@ class UniqueToken<SYCL, UniqueTokenScope::Global> {
       : m_locks(Kokkos::Impl::sycl_global_unique_token_locks()) {}
 
   /// \brief upper bound for acquired values, i.e. 0 <= value < size()
-  KOKKOS_INLINE_FUNCTION
   size_type size() const noexcept { return m_locks.extent(0); }
 
  protected:
@@ -49,7 +48,6 @@ class UniqueToken<SYCL, UniqueTokenScope::Global> {
 
  private:
   /// \brief acquire value such that 0 <= value < size()
-  KOKKOS_INLINE_FUNCTION
   size_type impl_acquire() const {
 #if defined(KOKKOS_COMPILER_INTEL_LLVM) && \
     KOKKOS_COMPILER_INTEL_LLVM >= 20250000
@@ -81,14 +79,12 @@ class UniqueToken<SYCL, UniqueTokenScope::Global> {
 
  public:
   /// \brief acquire value such that 0 <= value < size()
-  KOKKOS_INLINE_FUNCTION
   size_type acquire() const {
     KOKKOS_IF_ON_DEVICE(return impl_acquire();)
     KOKKOS_IF_ON_HOST(return 0;)
   }
 
   /// \brief release an acquired value
-  KOKKOS_INLINE_FUNCTION
   void release(size_type idx) const noexcept {
     // Make sure my writes are visible to the next lock owner
     desul::atomic_thread_fence(desul::MemoryOrderRelease(),
diff --git a/lib/kokkos/core/src/Serial/Kokkos_Serial.cpp b/lib/kokkos/core/src/Serial/Kokkos_Serial.cpp
index 69171d89c36..a469cba04a0 100644
--- a/lib/kokkos/core/src/Serial/Kokkos_Serial.cpp
+++ b/lib/kokkos/core/src/Serial/Kokkos_Serial.cpp
@@ -6,11 +6,7 @@
 #endif
 
 #include <Kokkos_Macros.hpp>
-#ifdef KOKKOS_ENABLE_EXPERIMENTAL_CXX20_MODULES
-import kokkos.core;
-#else
 #include <Kokkos_Core.hpp>
-#endif
 
 #include <Serial/Kokkos_Serial.hpp>
 #include <impl/Kokkos_CheckUsage.hpp>
diff --git a/lib/kokkos/core/src/Serial/Kokkos_Serial.hpp b/lib/kokkos/core/src/Serial/Kokkos_Serial.hpp
index 91fc1f664e1..45978f5aee0 100644
--- a/lib/kokkos/core/src/Serial/Kokkos_Serial.hpp
+++ b/lib/kokkos/core/src/Serial/Kokkos_Serial.hpp
@@ -85,6 +85,8 @@ class Serial {
   using execution_space = Serial;
   //! This device's preferred memory space.
   using memory_space = Kokkos::HostSpace;
+  //! The index_type alias best suited for this device.
+  using index_type = memory_space::index_type;
   //! The size_type alias best suited for this device.
   using size_type = memory_space::size_type;
   //! This execution space preferred device_type
@@ -215,7 +217,6 @@ struct MemorySpaceAccess<Kokkos::Serial::memory_space,
                          Kokkos::Serial::scratch_memory_space> {
   enum : bool { assignable = false };
   enum : bool { accessible = true };
-  enum : bool { deepcopy = false };
 };
 
 }  // namespace Impl
diff --git a/lib/kokkos/core/src/Serial/Kokkos_Serial_Parallel_Team.hpp b/lib/kokkos/core/src/Serial/Kokkos_Serial_Parallel_Team.hpp
index d5f5946f293..152c6015df5 100644
--- a/lib/kokkos/core/src/Serial/Kokkos_Serial_Parallel_Team.hpp
+++ b/lib/kokkos/core/src/Serial/Kokkos_Serial_Parallel_Team.hpp
@@ -99,7 +99,7 @@ class TeamPolicyInternal<Kokkos::Serial, Properties...>
   }  // Use arbitrary large number, is meant as a vectorizable length
 
   inline static int scratch_size_max(int level) {
-    return (level == 0 ? 1024 * 32 : 20 * 1024 * 1024);
+    return (level == 0 ? 1024 * 32 : 80 * 1024 * 1024);
   }
   /** \brief  Specify league size, request team size */
   TeamPolicyInternal(const execution_space& space, int league_size_request,
diff --git a/lib/kokkos/core/src/Threads/Kokkos_Threads.hpp b/lib/kokkos/core/src/Threads/Kokkos_Threads.hpp
index e9ff3b828f5..0ee552d162a 100644
--- a/lib/kokkos/core/src/Threads/Kokkos_Threads.hpp
+++ b/lib/kokkos/core/src/Threads/Kokkos_Threads.hpp
@@ -41,6 +41,7 @@ class Threads {
   using device_type = Kokkos::Device<execution_space, memory_space>;
 
   using array_layout = Kokkos::LayoutRight;
+  using index_type   = memory_space::index_type;
   using size_type    = memory_space::size_type;
 
   using scratch_memory_space = ScratchMemorySpace<Threads>;
@@ -142,7 +143,6 @@ struct MemorySpaceAccess<Kokkos::Threads::memory_space,
                          Kokkos::Threads::scratch_memory_space> {
   enum : bool { assignable = false };
   enum : bool { accessible = true };
-  enum : bool { deepcopy = false };
 };
 
 }  // namespace Impl
diff --git a/lib/kokkos/core/src/Threads/Kokkos_Threads_Instance.cpp b/lib/kokkos/core/src/Threads/Kokkos_Threads_Instance.cpp
index 703792db7c9..33bbfce1fa4 100644
--- a/lib/kokkos/core/src/Threads/Kokkos_Threads_Instance.cpp
+++ b/lib/kokkos/core/src/Threads/Kokkos_Threads_Instance.cpp
@@ -13,12 +13,7 @@
 #include <sstream>
 #include <thread>
 
-#include <Kokkos_Macros.hpp>
-#ifdef KOKKOS_ENABLE_EXPERIMENTAL_CXX20_MODULES
-import kokkos.core;
-#else
 #include <Kokkos_Core.hpp>
-#endif
 
 #include <impl/Kokkos_Error.hpp>
 #include <impl/Kokkos_CPUDiscovery.hpp>
diff --git a/lib/kokkos/core/src/Threads/Kokkos_Threads_Team.hpp b/lib/kokkos/core/src/Threads/Kokkos_Threads_Team.hpp
index ab1f4825305..84dd604e3d9 100644
--- a/lib/kokkos/core/src/Threads/Kokkos_Threads_Team.hpp
+++ b/lib/kokkos/core/src/Threads/Kokkos_Threads_Team.hpp
@@ -202,6 +202,8 @@ class ThreadsExecTeamMember {
         team_fan_out();
 
         return accum;))
+
+    KOKKOS_IMPL_UNREACHABLE();
   }
 
   template <typename ReducerType>
@@ -328,6 +330,7 @@ class ThreadsExecTeamMember {
         team_fan_out();
 
         return *work_value;))
+    KOKKOS_IMPL_UNREACHABLE();
   }
 
   /** \brief  Intra-team exclusive prefix sum with team_rank() ordering.
@@ -640,7 +643,7 @@ class TeamPolicyInternal<Kokkos::Threads, Properties...>
 
   inline static int scratch_size_max(int level) {
     return (level == 0 ? 1024 * 32 :  // Roughly L1 size
-                20 * 1024 * 1024);    // Limit to keep compatibility with CUDA
+                80 * 1024 * 1024);    // Limit to keep compatibility with CUDA
   }
 
   //----------------------------------------
diff --git a/lib/kokkos/core/src/Threads/Kokkos_Threads_UniqueToken.hpp b/lib/kokkos/core/src/Threads/Kokkos_Threads_UniqueToken.hpp
index 4617fac51e3..498f4372ddc 100644
--- a/lib/kokkos/core/src/Threads/Kokkos_Threads_UniqueToken.hpp
+++ b/lib/kokkos/core/src/Threads/Kokkos_Threads_UniqueToken.hpp
@@ -65,6 +65,7 @@ class UniqueToken<Threads, UniqueTokenScope::Instance> {
         }))
 
     KOKKOS_IF_ON_DEVICE((return 0;))
+    KOKKOS_IMPL_UNREACHABLE();
   }
 
   /// \brief release a value acquired by generate
@@ -95,6 +96,8 @@ class UniqueToken<Threads, UniqueTokenScope::Global> {
     KOKKOS_IF_ON_HOST((return Threads::impl_thread_pool_size();))
 
     KOKKOS_IF_ON_DEVICE((return 0;))
+
+    KOKKOS_IMPL_UNREACHABLE();
   }
 
   /// \brief acquire value such that 0 <= value < size()
@@ -103,6 +106,8 @@ class UniqueToken<Threads, UniqueTokenScope::Global> {
     KOKKOS_IF_ON_HOST((return Threads::impl_thread_pool_rank();))
 
     KOKKOS_IF_ON_DEVICE((return 0;))
+
+    KOKKOS_IMPL_UNREACHABLE();
   }
 
   /// \brief release a value acquired by generate
diff --git a/lib/kokkos/core/src/View/Kokkos_BasicView.hpp b/lib/kokkos/core/src/View/Kokkos_BasicView.hpp
index 65c659364e8..728c609b288 100644
--- a/lib/kokkos/core/src/View/Kokkos_BasicView.hpp
+++ b/lib/kokkos/core/src/View/Kokkos_BasicView.hpp
@@ -66,12 +66,10 @@ struct KokkosSliceToMDSpanSliceImpl {
 };
 
 template <>
-struct KokkosSliceToMDSpanSliceImpl<Kokkos::ALL_t> {
+struct KokkosSliceToMDSpanSliceImpl<ALL_t> {
   using type = full_extent_t;
   KOKKOS_FUNCTION
-  static constexpr decltype(auto) transform(Kokkos::ALL_t) {
-    return full_extent;
-  }
+  static constexpr decltype(auto) transform(ALL_t) { return full_extent; }
 };
 
 template <class T>
@@ -136,15 +134,13 @@ class BasicView {
  public:
   using mdspan_type =
       mdspan<ElementType, Extents, LayoutPolicy, AccessorPolicy>;
-  using extents_type  = typename mdspan_type::extents_type;
-  using layout_type   = typename mdspan_type::layout_type;
-  using accessor_type = typename mdspan_type::accessor_type;
-  using mapping_type  = typename mdspan_type::mapping_type;
-  using element_type  = typename mdspan_type::element_type;
-  using value_type    = typename mdspan_type::value_type;
-  // FIXME: backwards compatibility, should be changed to the same as mdspan
-  // index_type
-  using index_type       = typename mdspan_type::size_type;
+  using extents_type     = typename mdspan_type::extents_type;
+  using layout_type      = typename mdspan_type::layout_type;
+  using accessor_type    = typename mdspan_type::accessor_type;
+  using mapping_type     = typename mdspan_type::mapping_type;
+  using element_type     = typename mdspan_type::element_type;
+  using value_type       = typename mdspan_type::value_type;
+  using index_type       = typename mdspan_type::index_type;
   using size_type        = typename mdspan_type::size_type;
   using rank_type        = typename mdspan_type::rank_type;
   using data_handle_type = typename mdspan_type::data_handle_type;
@@ -159,9 +155,19 @@ class BasicView {
     return extents_type::rank_dynamic();
   }
   KOKKOS_FUNCTION static constexpr size_t static_extent(rank_type r) noexcept {
+#ifndef KOKKOS_ENABLE_DEPRECATED_CODE_5
+    // Need to cast in order to avoid warning for rank zero about pointless
+    // comparison to zero
+    KOKKOS_ASSERT(static_cast<int>(r) < static_cast<int>(rank()));
+#endif
     return extents_type::static_extent(r);
   }
   KOKKOS_FUNCTION constexpr index_type extent(rank_type r) const noexcept {
+#ifndef KOKKOS_ENABLE_DEPRECATED_CODE_5
+    // Need to cast in order to avoid warning for rank zero about pointless
+    // comparison to zero
+    KOKKOS_ASSERT(static_cast<int>(r) < static_cast<int>(rank()));
+#endif
     return m_map.extents().extent(r);
   }
 
@@ -782,6 +788,9 @@ class BasicView {
     return m_map.is_strided();
   }
   KOKKOS_FUNCTION constexpr index_type stride(rank_type r) const {
+    // Need to cast in order to avoid warning for rank zero about pointless
+    // comparison to zero
+    KOKKOS_ASSERT(static_cast<int>(r) < static_cast<int>(rank()));
     return m_map.stride(r);
   }
 
diff --git a/lib/kokkos/core/src/View/Kokkos_ViewAlloc.hpp b/lib/kokkos/core/src/View/Kokkos_ViewAlloc.hpp
index e21188fabf2..264d5702d25 100644
--- a/lib/kokkos/core/src/View/Kokkos_ViewAlloc.hpp
+++ b/lib/kokkos/core/src/View/Kokkos_ViewAlloc.hpp
@@ -84,9 +84,11 @@ struct ViewValueFunctor {
 
   template <typename Tag>
   void parallel_for_implementation() {
+    // Use a 64-bit index range: allocations can exceed what the execution
+    // space default index_type (e.g. 32-bit on CUDA/HIP) can represent.
     using PolicyType =
-        Kokkos::RangePolicy<ExecSpace, Kokkos::IndexType<int64_t>, Tag>;
-    PolicyType policy(space, 0, n);
+        Kokkos::RangePolicy<ExecSpace, Kokkos::IndexType<size_t>, Tag>;
+    PolicyType policy(space, size_t(0), n);
     uint64_t kpID = 0;
     if (Kokkos::Profiling::profileLibraryLoaded()) {
       const std::string functor_name =
diff --git a/lib/kokkos/core/src/View/Kokkos_ViewCtor.hpp b/lib/kokkos/core/src/View/Kokkos_ViewCtor.hpp
index bfd8fc10d2e..2c47f5f6c60 100644
--- a/lib/kokkos/core/src/View/Kokkos_ViewCtor.hpp
+++ b/lib/kokkos/core/src/View/Kokkos_ViewCtor.hpp
@@ -26,21 +26,6 @@ struct AccessorArg_t {
   size_t value{};
 };
 
-template <typename>
-struct is_view_ctor_property : public std::false_type {};
-
-template <>
-struct is_view_ctor_property<SequentialHostInit_t> : public std::true_type {};
-
-template <>
-struct is_view_ctor_property<WithoutInitializing_t> : public std::true_type {};
-
-template <>
-struct is_view_ctor_property<AllowPadding_t> : public std::true_type {};
-
-template <>
-struct is_view_ctor_property<AccessorArg_t> : public std::true_type {};
-
 //----------------------------------------------------------------------------
 /**\brief Whether a type can be used for a view label */
 
@@ -64,6 +49,30 @@ concept ViewLabel = is_view_label_v<T>;
 
 //----------------------------------------------------------------------------
 
+template <typename>
+struct is_view_ctor_property : public std::false_type {};
+
+template <>
+struct is_view_ctor_property<SequentialHostInit_t> : public std::true_type {};
+
+template <>
+struct is_view_ctor_property<WithoutInitializing_t> : public std::true_type {};
+
+template <>
+struct is_view_ctor_property<AllowPadding_t> : public std::true_type {};
+
+template <>
+struct is_view_ctor_property<AccessorArg_t> : public std::true_type {};
+
+template <ExecutionSpace ExecSpace>
+struct is_view_ctor_property<ExecSpace> : public std::true_type {};
+
+template <MemorySpace MemSpace>
+struct is_view_ctor_property<MemSpace> : public std::true_type {};
+
+template <ViewLabel Label>
+struct is_view_ctor_property<Label> : public std::true_type {};
+
 template <typename... P>
 struct ViewCtorProp;
 
@@ -253,7 +262,7 @@ struct ViewCtorProp : public ViewCtorProp<void, P>... {
 
   /* Copy from a matching property subset */
   KOKKOS_FUNCTION ViewCtorProp(pointer_type arg0)
-      : ViewCtorProp<void, pointer_type>(arg0) {}
+      : view_ctor_prop_base<pointer_type>(arg0) {}
 
   // If we use `ViewCtorProp<Args...>` and `ViewCtorProp<void, Args>...` here
   // directly, MSVC 16.5.5+CUDA 10.2 appears to think that `ViewCtorProp` refers
diff --git a/lib/kokkos/core/src/View/Kokkos_ViewLegacy.hpp b/lib/kokkos/core/src/View/Kokkos_ViewLegacy.hpp
index ac5ab32af19..c434df00ef1 100644
--- a/lib/kokkos/core/src/View/Kokkos_ViewLegacy.hpp
+++ b/lib/kokkos/core/src/View/Kokkos_ViewLegacy.hpp
@@ -374,41 +374,6 @@ class View : public ViewTraits<DataType, Properties...> {
            m_map.dimension_6() * m_map.dimension_7();
   }
 
-#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use stride(0) instead")
-  KOKKOS_INLINE_FUNCTION constexpr size_t stride_0() const {
-    return m_map.stride_0();
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use stride(1) instead")
-  KOKKOS_INLINE_FUNCTION constexpr size_t stride_1() const {
-    return m_map.stride_1();
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use stride(2) instead")
-  KOKKOS_INLINE_FUNCTION constexpr size_t stride_2() const {
-    return m_map.stride_2();
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use stride(3) instead")
-  KOKKOS_INLINE_FUNCTION constexpr size_t stride_3() const {
-    return m_map.stride_3();
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use stride(4) instead")
-  KOKKOS_INLINE_FUNCTION constexpr size_t stride_4() const {
-    return m_map.stride_4();
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use stride(5) instead")
-  KOKKOS_INLINE_FUNCTION constexpr size_t stride_5() const {
-    return m_map.stride_5();
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use stride(6) instead")
-  KOKKOS_INLINE_FUNCTION constexpr size_t stride_6() const {
-    return m_map.stride_6();
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use stride(7) instead")
-  KOKKOS_INLINE_FUNCTION constexpr size_t stride_7() const {
-    return m_map.stride_7();
-  }
-#endif
-
   template <typename iType>
   KOKKOS_INLINE_FUNCTION constexpr std::enable_if_t<std::is_integral_v<iType>,
                                                     size_t>
diff --git a/lib/kokkos/core/src/View/Kokkos_ViewMapping.hpp b/lib/kokkos/core/src/View/Kokkos_ViewMapping.hpp
index 9052148f01b..50e57e83b0a 100644
--- a/lib/kokkos/core/src/View/Kokkos_ViewMapping.hpp
+++ b/lib/kokkos/core/src/View/Kokkos_ViewMapping.hpp
@@ -376,6 +376,13 @@ struct SubviewExtents {
 
  public:
   template <size_t... DimArgs, class... Args>
+  SubviewExtents(const ViewDimension<DimArgs...>& dim, Args... args)
+      : SubviewExtents(dim, Impl::convert_to_kokkos_pair_if_std_pair(args)...) {
+  }
+
+  // std::pair isn't device-compatible
+  template <size_t... DimArgs, class... Args>
+    requires(!Impl::ContainsStdPair<Args...>)
   KOKKOS_INLINE_FUNCTION SubviewExtents(const ViewDimension<DimArgs...>& dim,
                                         Args... args) {
     static_assert(DomainRank == sizeof...(DimArgs));
diff --git a/lib/kokkos/core/src/View/Kokkos_ViewTraits.hpp b/lib/kokkos/core/src/View/Kokkos_ViewTraits.hpp
index ece14924bda..212a74c85a3 100644
--- a/lib/kokkos/core/src/View/Kokkos_ViewTraits.hpp
+++ b/lib/kokkos/core/src/View/Kokkos_ViewTraits.hpp
@@ -32,16 +32,6 @@ struct ALL_t {
   constexpr bool operator==(const ALL_t&) const { return true; }
 };
 
-#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4
-namespace Impl {
-// TODO This alias declaration forces us to fully qualify ALL_t inside the
-// Kokkos::Impl namespace to avoid deprecation warnings. Replace the
-// fully-qualified name when we remove Kokkos::Impl::ALL_t.
-using ALL_t KOKKOS_DEPRECATED_WITH_COMMENT("Use Kokkos::ALL_t instead!") =
-    Kokkos::ALL_t;
-}  // namespace Impl
-#endif
-
 inline constexpr Kokkos::ALL_t ALL{};
 
 namespace Impl {
@@ -405,7 +395,7 @@ struct ViewTraits<std::enable_if_t<Kokkos::is_space<Space>::value>, Space,
   using execution_space = typename Space::execution_space;
   using memory_space    = typename Space::memory_space;
   using host_mirror_space =
-      typename Kokkos::Impl::HostMirror<Space>::Space::memory_space;
+      typename Kokkos::Impl::HostMirror<memory_space>::Space;
 #ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4
   using HostMirrorSpace KOKKOS_DEPRECATED_WITH_COMMENT(
       "Use host_mirror_space instead.") = host_mirror_space;
@@ -469,10 +459,10 @@ struct ViewTraits {
                          typename prop::array_layout,
                          typename ExecutionSpace::array_layout>;
 
-  using HostMirrorSpace = std::conditional_t<
-      !std::is_void_v<typename prop::host_mirror_space>,
-      typename prop::host_mirror_space,
-      typename Kokkos::Impl::HostMirror<ExecutionSpace>::Space>;
+  using HostMirrorSpace =
+      std::conditional_t<!std::is_void_v<typename prop::host_mirror_space>,
+                         typename prop::host_mirror_space,
+                         typename Kokkos::Impl::HostMirror<MemorySpace>::Space>;
 
   using MemoryTraits =
       std::conditional_t<!std::is_void_v<typename prop::memory_traits>,
@@ -559,14 +549,6 @@ struct ViewTraits {
                       decltype(customize_view_arguments(
                           Impl::ViewArguments<value_type, array_layout,
                                               device_type, memory_traits>()))>;
-#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4
-  KOKKOS_DEPRECATED static constexpr bool is_hostspace =
-      std::is_same_v<MemorySpace, HostSpace>;
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use !MemoryTraits::is_unmanaged instead.")
-  static constexpr bool is_managed = !MemoryTraits::is_unmanaged;
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use MemoryTraits::is_random_access instead.")
-  static constexpr bool is_random_access = MemoryTraits::is_random_access;
-#endif
   //------------------------------------
 };
 
diff --git a/lib/kokkos/core/src/View/MDSpan/Kokkos_MDSpan_Accessor.hpp b/lib/kokkos/core/src/View/MDSpan/Kokkos_MDSpan_Accessor.hpp
index 300724561d3..db66c0be369 100644
--- a/lib/kokkos/core/src/View/MDSpan/Kokkos_MDSpan_Accessor.hpp
+++ b/lib/kokkos/core/src/View/MDSpan/Kokkos_MDSpan_Accessor.hpp
@@ -35,6 +35,19 @@ struct SpaceAwareAccessor {
 
   static_assert(is_memory_space_v<memory_space>);
 
+  KOKKOS_INLINE_FUNCTION
+  static constexpr auto impl_memory_traits()
+    requires(!requires { nested_accessor_type::impl_memory_traits(); })
+  {
+    return MemoryTraits<Unmanaged>();
+  }
+  KOKKOS_INLINE_FUNCTION
+  static constexpr auto impl_memory_traits()
+    requires(requires { nested_accessor_type::impl_memory_traits(); })
+  {
+    return nested_accessor_type::impl_memory_traits();
+  }
+
   KOKKOS_DEFAULTED_FUNCTION
   constexpr SpaceAwareAccessor() = default;
 
@@ -118,6 +131,19 @@ struct SpaceAwareAccessor<AnonymousSpace, NestedAccessor> {
   using memory_space         = AnonymousSpace;
   using nested_accessor_type = NestedAccessor;
 
+  KOKKOS_INLINE_FUNCTION
+  static constexpr auto impl_memory_traits()
+    requires(!requires { nested_accessor_type::impl_memory_traits(); })
+  {
+    return MemoryTraits<Unmanaged>();
+  }
+  KOKKOS_INLINE_FUNCTION
+  static constexpr auto impl_memory_traits()
+    requires(requires { nested_accessor_type::impl_memory_traits(); })
+  {
+    return nested_accessor_type::impl_memory_traits();
+  }
+
   KOKKOS_DEFAULTED_FUNCTION
   constexpr SpaceAwareAccessor() = default;
 
@@ -191,6 +217,11 @@ struct AtomicAccessorRelaxed {
   using data_handle_type = ElementType*;
   using offset_policy    = AtomicAccessorRelaxed;
 
+  KOKKOS_INLINE_FUNCTION
+  static constexpr auto impl_memory_traits() {
+    return MemoryTraits<Unmanaged | Atomic>();
+  }
+
   KOKKOS_DEFAULTED_FUNCTION
   AtomicAccessorRelaxed() = default;
 
@@ -376,7 +407,24 @@ class ReferenceCountedAccessor {
   using offset_policy =
       ReferenceCountedAccessor<ElementType, MemorySpace,
                                typename NestedAccessor::offset_policy>;
-  using memory_space = MemorySpace;
+  using memory_space         = MemorySpace;
+  using nested_accessor_type = NestedAccessor;
+
+  KOKKOS_INLINE_FUNCTION
+  static constexpr auto impl_memory_traits()
+    requires(!requires { nested_accessor_type::impl_memory_traits(); })
+  {
+    return MemoryTraits<>();
+  }
+  KOKKOS_INLINE_FUNCTION
+  static constexpr auto impl_memory_traits()
+    requires(requires { nested_accessor_type::impl_memory_traits(); })
+  {
+    using mt = decltype(nested_accessor_type::impl_memory_traits());
+    // we need to add Managed, which means we need to remove Unmanaged but
+    // maintain all others
+    return MemoryTraits<mt::impl_value & ~Kokkos::Unmanaged>{};
+  }
 
   KOKKOS_DEFAULTED_FUNCTION
   constexpr ReferenceCountedAccessor() noexcept = default;
@@ -468,7 +516,77 @@ using CheckedReferenceCountedRelaxedAtomicAccessor = SpaceAwareAccessor<
     MemorySpace, ReferenceCountedAccessor<ElementType, MemorySpace,
                                           AtomicAccessorRelaxed<ElementType>>>;
 
+// Implements the deduction of accessors from ElementType, Space, and MemTraits
+template <class ElementType, class Space, class MemTraits>
+struct ViewArgsToAccessor {
+ private:
+  using memory_space = typename Space::memory_space;
+
+  KOKKOS_FUNCTION
+  constexpr static auto impl_type()
+    requires(!MemTraits::is_unmanaged && !MemTraits::is_atomic)
+  {
+    return std::type_identity<
+        CheckedReferenceCountedAccessor<ElementType, memory_space>>();
+  }
+
+  KOKKOS_FUNCTION
+  constexpr static auto impl_type()
+    requires(!MemTraits::is_unmanaged && MemTraits::is_atomic)
+  {
+    return std::type_identity<CheckedReferenceCountedRelaxedAtomicAccessor<
+        ElementType, memory_space>>();
+  }
+
+  KOKKOS_FUNCTION
+  constexpr static auto impl_type()
+    requires(MemTraits::is_unmanaged && !MemTraits::is_atomic)
+  {
+    return std::type_identity<
+        SpaceAwareAccessor<memory_space, default_accessor<ElementType>>>();
+  }
+
+  KOKKOS_FUNCTION
+  constexpr static auto impl_type()
+    requires(MemTraits::is_unmanaged && MemTraits::is_atomic)
+  {
+    return std::type_identity<
+        CheckedRelaxedAtomicAccessor<ElementType, memory_space>>();
+  }
+
+ public:
+  using type = typename decltype(impl_type())::type;
+};
 }  // namespace Impl
+
+// Public Accessor alias for our internal ones, deduced from classic template
+// arguments
+namespace Experimental {
+template <class ElementType, class Space = DefaultExecutionSpace,
+          class MemTraits = MemoryTraits<>>
+using Accessor = typename Kokkos::Impl::ViewArgsToAccessor<ElementType, Space,
+                                                           MemTraits>::type;
+}  // namespace Experimental
+
+namespace Impl {
+template <class Accessor>
+  requires(!requires { Accessor::impl_memory_traits(); })
+KOKKOS_FUNCTION constexpr auto memory_traits_from_accessor() {
+  return MemoryTraits<Unmanaged>();
+}
+
+template <class Accessor>
+  requires(requires { Accessor::impl_memory_traits(); })
+KOKKOS_FUNCTION constexpr auto memory_traits_from_accessor() {
+  return Accessor::impl_memory_traits();
+}
+
+template <class Accessor>
+using MemoryTraitsFromAccessor =
+    decltype(memory_traits_from_accessor<Accessor>());
+
+}  // namespace Impl
+
 }  // namespace Kokkos
 
 #endif
diff --git a/lib/kokkos/core/src/View/MDSpan/Kokkos_MDSpan_Layout.hpp b/lib/kokkos/core/src/View/MDSpan/Kokkos_MDSpan_Layout.hpp
index 2036b688a29..5a5489145d6 100644
--- a/lib/kokkos/core/src/View/MDSpan/Kokkos_MDSpan_Layout.hpp
+++ b/lib/kokkos/core/src/View/MDSpan/Kokkos_MDSpan_Layout.hpp
@@ -57,6 +57,36 @@ struct LayoutFromArrayLayout<LayoutStride> {
   using type = layout_stride;
 };
 
+template <class Layout>
+struct ArrayLayoutFromLayout;
+
+template <>
+struct ArrayLayoutFromLayout<layout_left> {
+  using type = LayoutLeft;
+};
+
+template <size_t Padding>
+struct ArrayLayoutFromLayout<
+    Kokkos::Experimental::layout_left_padded<Padding>> {
+  using type = LayoutLeft;
+};
+
+template <>
+struct ArrayLayoutFromLayout<layout_right> {
+  using type = LayoutRight;
+};
+
+template <size_t Padding>
+struct ArrayLayoutFromLayout<
+    Kokkos::Experimental::layout_right_padded<Padding>> {
+  using type = LayoutRight;
+};
+
+template <>
+struct ArrayLayoutFromLayout<layout_stride> {
+  using type = LayoutStride;
+};
+
 template <class ArrayLayout, class MDSpanType>
 KOKKOS_INLINE_FUNCTION auto array_layout_from_mapping(
     const typename MDSpanType::mapping_type &mapping) {
@@ -170,6 +200,7 @@ KOKKOS_INLINE_FUNCTION auto mapping_from_array_layout_impl(
           }))
 #endif
 
+      // NOLINTNEXTLINE(bugprone-branch-clone)
       if (layout.stride == KOKKOS_IMPL_CTOR_DEFAULT_ARG) {
         return MappingType{extents_type{
             dextents<index_type, MappingType::extents_type::rank()>{
diff --git a/lib/kokkos/core/src/decl/Kokkos_Declare_CUDA.hpp b/lib/kokkos/core/src/decl/Kokkos_Declare_CUDA.hpp
index b7e0bf7b405..c5020720b64 100644
--- a/lib/kokkos/core/src/decl/Kokkos_Declare_CUDA.hpp
+++ b/lib/kokkos/core/src/decl/Kokkos_Declare_CUDA.hpp
@@ -6,9 +6,6 @@
 
 #if defined(KOKKOS_ENABLE_CUDA)
 #include <Cuda/Kokkos_Cuda.hpp>
-#include <Cuda/Kokkos_Cuda_Half_Impl_Type.hpp>
-#include <Cuda/Kokkos_Cuda_Half_MathematicalFunctions.hpp>
-#include <Cuda/Kokkos_Cuda_Half_Conversion.hpp>
 #include <Cuda/Kokkos_Cuda_Parallel_MDRange.hpp>
 #include <Cuda/Kokkos_Cuda_Parallel_Range.hpp>
 #include <Cuda/Kokkos_Cuda_Parallel_Team.hpp>
diff --git a/lib/kokkos/core/src/decl/Kokkos_Declare_HIP.hpp b/lib/kokkos/core/src/decl/Kokkos_Declare_HIP.hpp
index a0b223f2795..a55931ddcb7 100644
--- a/lib/kokkos/core/src/decl/Kokkos_Declare_HIP.hpp
+++ b/lib/kokkos/core/src/decl/Kokkos_Declare_HIP.hpp
@@ -8,9 +8,6 @@
 #include <HIP/Kokkos_HIP.hpp>
 #include <HIP/Kokkos_HIP_Space.hpp>
 #include <HIP/Kokkos_HIP_DeepCopy.hpp>
-#include <HIP/Kokkos_HIP_Half_Impl_Type.hpp>
-#include <HIP/Kokkos_HIP_Half_Conversion.hpp>
-#include <HIP/Kokkos_HIP_Half_MathematicalFunctions.hpp>
 #include <HIP/Kokkos_HIP_Instance.hpp>
 #include <HIP/Kokkos_HIP_MDRangePolicy.hpp>
 #include <HIP/Kokkos_HIP_ParallelFor_Range.hpp>
@@ -24,14 +21,20 @@
 #include <HIP/Kokkos_HIP_UniqueToken.hpp>
 #include <HIP/Kokkos_HIP_ZeroMemset.hpp>
 
+#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_5
 namespace Kokkos {
 namespace Experimental {
-using HIPSpace           = ::Kokkos::HIPSpace;
-using HIPHostPinnedSpace = ::Kokkos::HIPHostPinnedSpace;
-using HIPManagedSpace    = ::Kokkos::HIPManagedSpace;
-using HIP                = ::Kokkos::HIP;
+using HIPSpace KOKKOS_DEPRECATED_WITH_COMMENT("Use Kokkos::HIPSpace instead!") =
+    ::Kokkos::HIPSpace;
+using HIPHostPinnedSpace KOKKOS_DEPRECATED_WITH_COMMENT(
+    "Use Kokkos::HIPHostPinnedSpace instead!") = ::Kokkos::HIPHostPinnedSpace;
+using HIPManagedSpace KOKKOS_DEPRECATED_WITH_COMMENT(
+    "Use Kokkos::HIPManagedSpace instead!") = ::Kokkos::HIPManagedSpace;
+using HIP KOKKOS_DEPRECATED_WITH_COMMENT("Use Kokkos::HIP instead!") =
+    ::Kokkos::HIP;
 }  // namespace Experimental
 }  // namespace Kokkos
 #endif
+#endif
 
 #endif
diff --git a/lib/kokkos/core/src/decl/Kokkos_Declare_NEXTSILICON.hpp b/lib/kokkos/core/src/decl/Kokkos_Declare_NEXTSILICON.hpp
new file mode 100644
index 00000000000..0f255aa3ba5
--- /dev/null
+++ b/lib/kokkos/core/src/decl/Kokkos_Declare_NEXTSILICON.hpp
@@ -0,0 +1,16 @@
+// SPDX-License-Identifier: Apache-2.0 WITH LLVM-exception
+// SPDX-FileCopyrightText: Copyright Contributors to the Kokkos project
+
+#ifndef KOKKOS_DECLARE_NEXTSILICON_HPP
+#define KOKKOS_DECLARE_NEXTSILICON_HPP
+
+#if defined(KOKKOS_ENABLE_NEXTSILICON)
+#include <NextSilicon/Kokkos_NextSilicon.hpp>
+#include <NextSilicon/Kokkos_NextSiliconSpace.hpp>
+#include <NextSilicon/Kokkos_NextSilicon_DeepCopy.hpp>
+#include <NextSilicon/Kokkos_NextSilicon_ZeroMemset.hpp>
+#include <NextSilicon/Kokkos_NextSilicon_SharedAllocationRecord.hpp>
+#include <NextSilicon/Kokkos_NextSilicon_ParallelFor_Range.hpp>
+#endif
+
+#endif
diff --git a/lib/kokkos/core/src/decl/Kokkos_Declare_SYCL.hpp b/lib/kokkos/core/src/decl/Kokkos_Declare_SYCL.hpp
index 7926e75fa4b..fd94bd0c77c 100644
--- a/lib/kokkos/core/src/decl/Kokkos_Declare_SYCL.hpp
+++ b/lib/kokkos/core/src/decl/Kokkos_Declare_SYCL.hpp
@@ -9,9 +9,6 @@
 #ifdef KOKKOS_IMPL_SYCL_GRAPH_SUPPORT
 #include <SYCL/Kokkos_SYCL_GraphNodeKernel.hpp>
 #endif
-#include <SYCL/Kokkos_SYCL_Half_Impl_Type.hpp>
-#include <SYCL/Kokkos_SYCL_Half_Conversion.hpp>
-#include <SYCL/Kokkos_SYCL_Half_MathematicalFunctions.hpp>
 #include <SYCL/Kokkos_SYCL_DeepCopy.hpp>
 #include <SYCL/Kokkos_SYCL_MDRangePolicy.hpp>
 #include <SYCL/Kokkos_SYCL_ParallelFor_Range.hpp>
@@ -24,14 +21,20 @@
 #include <SYCL/Kokkos_SYCL_UniqueToken.hpp>
 #include <SYCL/Kokkos_SYCL_ZeroMemset.hpp>
 
+#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_5
 namespace Kokkos {
 namespace Experimental {
-using SYCLDeviceUSMSpace = ::Kokkos::SYCLDeviceUSMSpace;
-using SYCLHostUSMSpace   = ::Kokkos::SYCLHostUSMSpace;
-using SYCLSharedUSMSpace = ::Kokkos::SYCLSharedUSMSpace;
-using SYCL               = ::Kokkos::SYCL;
+using SYCLDeviceUSMSpace KOKKOS_DEPRECATED_WITH_COMMENT(
+    "Use Kokkos::SYCLDeviceUSMSpace instead!") = ::Kokkos::SYCLDeviceUSMSpace;
+using SYCLHostUSMSpace KOKKOS_DEPRECATED_WITH_COMMENT(
+    "Use Kokkos::SYCLHostUSMSpace instead!") = ::Kokkos::SYCLHostUSMSpace;
+using SYCLSharedUSMSpace KOKKOS_DEPRECATED_WITH_COMMENT(
+    "Use Kokkos::SYCLSharedUSMSpace instead!") = ::Kokkos::SYCLSharedUSMSpace;
+using SYCL KOKKOS_DEPRECATED_WITH_COMMENT("Use Kokkos::SYCL instead!") =
+    ::Kokkos::SYCL;
 }  // namespace Experimental
 }  // namespace Kokkos
+#endif
 
 #endif
 
diff --git a/lib/kokkos/core/src/fwd/Kokkos_Fwd_NEXTSILICON.hpp b/lib/kokkos/core/src/fwd/Kokkos_Fwd_NEXTSILICON.hpp
new file mode 100644
index 00000000000..c0b8e0ba0d2
--- /dev/null
+++ b/lib/kokkos/core/src/fwd/Kokkos_Fwd_NEXTSILICON.hpp
@@ -0,0 +1,14 @@
+// SPDX-License-Identifier: Apache-2.0 WITH LLVM-exception
+// SPDX-FileCopyrightText: Copyright Contributors to the Kokkos project
+
+#ifndef KOKKOS_NEXTSILICON_FWD_HPP_
+#define KOKKOS_NEXTSILICON_FWD_HPP_
+
+#if defined(KOKKOS_ENABLE_NEXTSILICON)
+namespace Kokkos::Experimental {
+class NextSilicon;             ///< NextSilicon execution space.
+class NextSiliconSharedSpace;  ///< Memory migratable between Host and
+                               ///< NextSilicon accelerator
+}  // namespace Kokkos::Experimental
+#endif
+#endif
diff --git a/lib/kokkos/core/src/impl/KokkosExp_Host_IterateTile.hpp b/lib/kokkos/core/src/impl/KokkosExp_Host_IterateTile.hpp
index 8c941157caf..a0e5d7f9dd4 100644
--- a/lib/kokkos/core/src/impl/KokkosExp_Host_IterateTile.hpp
+++ b/lib/kokkos/core/src/impl/KokkosExp_Host_IterateTile.hpp
@@ -1537,7 +1537,7 @@ struct HostIterateTile<RP, Functor, Tag, ValueType,
       : m_rp(rp), m_func(func) {}
 
   inline bool check_iteration_bounds(point_type& partial_tile,
-                                     point_type& offset) const {
+                                     const point_type& offset) const {
     bool is_full_tile = true;
 
     for (int i = 0; i < RP::rank; ++i) {
@@ -1546,11 +1546,7 @@ struct HostIterateTile<RP, Functor, Tag, ValueType,
       } else {
         is_full_tile = false;
         partial_tile[i] =
-            (m_rp.m_upper[i] - 1 - offset[i]) == 0 ? 1
-            : (m_rp.m_upper[i] - m_rp.m_tile[i]) > 0
-                ? (m_rp.m_upper[i] - offset[i])
-                : (m_rp.m_upper[i] -
-                   m_rp.m_lower[i]);  // when single tile encloses range
+            m_rp.m_upper[i] - offset[i];  // remaining elements in dimension i
       }
     }
 
@@ -1568,7 +1564,7 @@ struct HostIterateTile<RP, Functor, Tag, ValueType,
     point_type m_offset;
     point_type m_tiledims;
 
-    if (RP::outer_direction == Iterate::Left) {
+    if constexpr (RP::outer_direction == Iterate::Left) {
       for (int i = 0; i < RP::rank; ++i) {
         m_offset[i] =
             (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i];
@@ -1631,7 +1627,7 @@ struct HostIterateTile<RP, Functor, Tag, ValueType,
   }
 
   inline bool check_iteration_bounds(point_type& partial_tile,
-                                     point_type& offset) const {
+                                     const point_type& offset) const {
     bool is_full_tile = true;
 
     for (int i = 0; i < RP::rank; ++i) {
@@ -1640,11 +1636,7 @@ struct HostIterateTile<RP, Functor, Tag, ValueType,
       } else {
         is_full_tile = false;
         partial_tile[i] =
-            (m_rp.m_upper[i] - 1 - offset[i]) == 0 ? 1
-            : (m_rp.m_upper[i] - m_rp.m_tile[i]) > 0
-                ? (m_rp.m_upper[i] - offset[i])
-                : (m_rp.m_upper[i] -
-                   m_rp.m_lower[i]);  // when single tile encloses range
+            m_rp.m_upper[i] - offset[i];  // remaining elements in dimension i
       }
     }
 
@@ -1662,7 +1654,7 @@ struct HostIterateTile<RP, Functor, Tag, ValueType,
     point_type m_offset;
     point_type m_tiledims;
 
-    if (RP::outer_direction == Iterate::Left) {
+    if constexpr (RP::outer_direction == Iterate::Left) {
       for (int i = 0; i < RP::rank; ++i) {
         m_offset[i] =
             (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i];
@@ -1711,7 +1703,7 @@ struct HostIterateTile<RP, Functor, Tag, ValueType,
         m_func(func) {}
 
   inline bool check_iteration_bounds(point_type& partial_tile,
-                                     point_type& offset) const {
+                                     const point_type& offset) const {
     bool is_full_tile = true;
 
     for (int i = 0; i < RP::rank; ++i) {
@@ -1720,11 +1712,7 @@ struct HostIterateTile<RP, Functor, Tag, ValueType,
       } else {
         is_full_tile = false;
         partial_tile[i] =
-            (m_rp.m_upper[i] - 1 - offset[i]) == 0 ? 1
-            : (m_rp.m_upper[i] - m_rp.m_tile[i]) > 0
-                ? (m_rp.m_upper[i] - offset[i])
-                : (m_rp.m_upper[i] -
-                   m_rp.m_lower[i]);  // when single tile encloses range
+            m_rp.m_upper[i] - offset[i];  // remaining elements in dimension i
       }
     }
 
@@ -1742,7 +1730,7 @@ struct HostIterateTile<RP, Functor, Tag, ValueType,
     point_type m_offset;
     point_type m_tiledims;
 
-    if (RP::outer_direction == Iterate::Left) {
+    if constexpr (RP::outer_direction == Iterate::Left) {
       for (int i = 0; i < RP::rank; ++i) {
         m_offset[i] =
             (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i];
diff --git a/lib/kokkos/core/src/impl/KokkosExp_IterateTileGPU.hpp b/lib/kokkos/core/src/impl/KokkosExp_IterateTileGPU.hpp
index 8dd8da9a89a..720a5fc053f 100644
--- a/lib/kokkos/core/src/impl/KokkosExp_IterateTileGPU.hpp
+++ b/lib/kokkos/core/src/impl/KokkosExp_IterateTileGPU.hpp
@@ -7,12 +7,8 @@
 #include <Kokkos_Macros.hpp>
 
 #include <algorithm>
-
 #include <utility>
 
-#include <impl/Kokkos_Profiling_Interface.hpp>
-#include <typeinfo>
-
 namespace Kokkos {
 namespace Impl {
 
@@ -26,29 +22,29 @@ struct EmulateCUDADim3 {
 #endif
 
 template <class Tag, class Functor, class... Args>
-KOKKOS_IMPL_FORCEINLINE_FUNCTION std::enable_if_t<std::is_void_v<Tag>>
-_tag_invoke(Functor const& f, Args&&... args) {
+KOKKOS_FORCEINLINE_FUNCTION std::enable_if_t<std::is_void_v<Tag>> _tag_invoke(
+    Functor const& f, Args&&... args) {
   f((Args&&)args...);
 }
 
 template <class Tag, class Functor, class... Args>
-KOKKOS_IMPL_FORCEINLINE_FUNCTION std::enable_if_t<!std::is_void_v<Tag>>
-_tag_invoke(Functor const& f, Args&&... args) {
+KOKKOS_FORCEINLINE_FUNCTION std::enable_if_t<!std::is_void_v<Tag>> _tag_invoke(
+    Functor const& f, Args&&... args) {
   f(Tag{}, (Args&&)args...);
 }
 
 template <class Tag, class Functor, class T, size_t N, size_t... Idxs,
           class... Args>
-KOKKOS_IMPL_FORCEINLINE_FUNCTION void _tag_invoke_array_helper(
+KOKKOS_FORCEINLINE_FUNCTION void _tag_invoke_array_helper(
     Functor const& f, T (&vals)[N], std::integer_sequence<size_t, Idxs...>,
     Args&&... args) {
   _tag_invoke<Tag>(f, vals[Idxs]..., (Args&&)args...);
 }
 
 template <class Tag, class Functor, class T, size_t N, class... Args>
-KOKKOS_IMPL_FORCEINLINE_FUNCTION void _tag_invoke_array(Functor const& f,
-                                                        T (&vals)[N],
-                                                        Args&&... args) {
+KOKKOS_FORCEINLINE_FUNCTION void _tag_invoke_array(Functor const& f,
+                                                   T (&vals)[N],
+                                                   Args&&... args) {
   _tag_invoke_array_helper<Tag>(f, vals, std::make_index_sequence<N>{},
                                 (Args&&)args...);
 }
@@ -56,7 +52,7 @@ KOKKOS_IMPL_FORCEINLINE_FUNCTION void _tag_invoke_array(Functor const& f,
 // ------------------------------------------------------------------------- //
 // Compute GPU launch parameters (grid/block dimensions) for MDRangePolicy
 //
-// Ranks 2-3: Direct mapping - each policy dimension maps to one GPU dimension.
+// Ranks 1-3: Direct mapping - each policy dimension maps to one GPU dimension.
 // Ranks 4-6: Dimension packing - pairs of policy dimensions are packed
 //            into single GPU dimensions to fit the 3D hardware limit.
 //
@@ -80,7 +76,10 @@ auto compute_device_launch_params(
   array_index_type grid_1 = 1;
   array_index_type grid_2 = 1;
 
-  if constexpr (Policy::inner_direction == Iterate::Left) {
+  if constexpr (Policy::rank == 1) {
+    block.x = policy.m_tile[0];
+    grid_0  = policy.m_tile_end[0];
+  } else if constexpr (Policy::inner_direction == Iterate::Left) {
     if constexpr (Policy::rank == 2) {
       block.x = policy.m_tile[0];
       block.y = policy.m_tile[1];
@@ -156,9 +155,9 @@ auto compute_device_launch_params(
   // SYCL uses nd_range with global = grid * local sizes
   sycl::range<3> local_sizes(block.x, block.y, block.z);
   sycl::range<3> global_sizes(
-      std::min<array_index_type>(grid_0, max_grid_size[0]) * local_sizes[0],
-      std::min<array_index_type>(grid_1, max_grid_size[1]) * local_sizes[1],
-      std::min<array_index_type>(grid_2, max_grid_size[2]) * local_sizes[2]);
+      std::min<std::size_t>(grid_0, max_grid_size[0]) * local_sizes[0],
+      std::min<std::size_t>(grid_1, max_grid_size[1]) * local_sizes[1],
+      std::min<std::size_t>(grid_2, max_grid_size[2]) * local_sizes[2]);
   return sycl::nd_range<3>(global_sizes, local_sizes);
 #else
   dim3 grid(std::min<array_index_type>(grid_0, max_grid_size[0]),
@@ -168,10 +167,55 @@ auto compute_device_launch_params(
 #endif
 }
 
+#ifndef KOKKOS_ENABLE_SYCL
+// Check if the grid covers the full iteration space (no grid stride needed)
+template <size_t Rank, typename array_type>
+bool need_grid_stride_loop(const Kokkos::Array<array_type, 3>& max_grid_size,
+                           const dim3& block,
+                           const Kokkos::Array<array_type, Rank>& m_extent) {
+  bool need_grid_stride = true;
+  if constexpr (Rank == 1) {
+    if ((max_grid_size[0] * block.x) >= m_extent[0]) {
+      need_grid_stride = false;
+    }
+  } else if constexpr (Rank == 2) {
+    if ((max_grid_size[0] * block.x) >= m_extent[0] &&
+        (max_grid_size[1] * block.y) >= m_extent[1]) {
+      need_grid_stride = false;
+    }
+  } else if constexpr (Rank == 3) {
+    if ((max_grid_size[0] * block.x) >= m_extent[0] &&
+        (max_grid_size[1] * block.y) >= m_extent[1] &&
+        (max_grid_size[2] * block.z) >= m_extent[2]) {
+      need_grid_stride = false;
+    }
+  } else if constexpr (Rank == 4) {
+    if ((max_grid_size[0] * block.x) >= m_extent[0] * m_extent[1] &&
+        (max_grid_size[1] * block.y) >= m_extent[2] &&
+        (max_grid_size[2] * block.z) >= m_extent[3]) {
+      need_grid_stride = false;
+    }
+  } else if constexpr (Rank == 5) {
+    if ((max_grid_size[0] * block.x) >= m_extent[0] * m_extent[1] &&
+        (max_grid_size[1] * block.y) >= m_extent[2] * m_extent[3] &&
+        (max_grid_size[2] * block.z) >= m_extent[4]) {
+      need_grid_stride = false;
+    }
+  } else if constexpr (Rank == 6) {
+    if ((max_grid_size[0] * block.x) >= m_extent[0] * m_extent[1] &&
+        (max_grid_size[1] * block.y) >= m_extent[2] * m_extent[3] &&
+        (max_grid_size[2] * block.z) >= m_extent[4] * m_extent[5]) {
+      need_grid_stride = false;
+    }
+  }
+  return need_grid_stride;
+}
+#endif
+
 // ------------------------------------------------------------------------- //
 // ParallelFor iteration pattern - maps GPU threads to N-D iteration space
 //
-// For ranks 2-3: Direct mapping of hardware threads to iteration space
+// For ranks 1-3: Direct mapping of hardware threads to iteration space
 // dimensions.
 // For ranks 4-6: Multiple logical indices are packed into single
 // hardware dimensions.
@@ -181,11 +225,8 @@ auto compute_device_launch_params(
 // 3. Bounds check against m_upper to filter out-of-bounds iterations.
 //
 template <int Rank, typename array_index_type, typename index_type,
-          typename Functor, Kokkos::Iterate Layout, typename Tag>
-struct DeviceIterate;
-
-template <int Rank, typename array_index_type, typename index_type,
-          typename Functor, Kokkos::Iterate Layout, typename Tag>
+          Kokkos::Iterate IterateDir, bool grid_stride, typename Functor,
+          typename Tag>
 struct DeviceIterate {
   using array_type = Kokkos::Array<array_index_type, Rank>;
 
@@ -241,100 +282,159 @@ struct DeviceIterate {
            ((Dim == 4 || Dim == 5) && Rank > 5);
   }
 
+  // \brief Map the hardware thread ID into index
   // Packed: returns flat hardware thread ID (unpacking happens in iterate())
   // Unpacked: returns global index (lower + blockIdx * blockDim + threadIdx)
-  template <unsigned R>
-  KOKKOS_IMPL_DEVICE_FUNCTION KOKKOS_IMPL_FORCEINLINE constexpr index_type
-  my_begin() const noexcept {
-    static_assert(R < 6);
-    if constexpr (is_packed_index<R>()) {
-      if constexpr (R == 0 || R == 1) {
-        return blockIdx.x * blockDim.x + threadIdx.x;
-      } else if constexpr (R == 2 || R == 3) {
-        return blockIdx.y * blockDim.y + threadIdx.y;
-      } else if constexpr (R == 4 || R == 5) {
-        return blockIdx.z * blockDim.z + threadIdx.z;
-      }
-    } else {
+  // \tparam RIdx rank index
+  // \return Flat hardware thread ID (packed) or global index (unpacked)
+  template <unsigned RIdx>
+  KOKKOS_IMPL_DEVICE_FUNCTION
+      KOKKOS_IMPL_FORCEINLINE_ATTRIBUTE constexpr index_type
+      my_begin() const noexcept {
+    static_assert(RIdx < 6);
+    if constexpr (Rank < 4) {
       // No packed index
-      if constexpr (Rank < 4) {
-        if constexpr (R == 0) {
-          return m_lower[R] + blockIdx.x * blockDim.x + threadIdx.x;
-        } else if constexpr (R == 1) {
-          return m_lower[R] + blockIdx.y * blockDim.y + threadIdx.y;
-        } else if constexpr (R == 2) {
-          return m_lower[R] + blockIdx.z * blockDim.z + threadIdx.z;
+      if constexpr (RIdx == 0) {
+        return m_lower[RIdx] + blockIdx.x * blockDim.x + threadIdx.x;
+      } else if constexpr (RIdx == 1) {
+        return m_lower[RIdx] + blockIdx.y * blockDim.y + threadIdx.y;
+      } else if constexpr (RIdx == 2) {
+        return m_lower[RIdx] + blockIdx.z * blockDim.z + threadIdx.z;
+      }
+    } else {  // Ranks 4, 5, 6
+      if constexpr (is_packed_index<RIdx>()) {
+        if constexpr (RIdx == 0 || RIdx == 1) {
+          return blockIdx.x * blockDim.x + threadIdx.x;
+        } else if constexpr (RIdx == 2 || RIdx == 3) {
+          return blockIdx.y * blockDim.y + threadIdx.y;
+        } else if constexpr (RIdx == 4 || RIdx == 5) {
+          return blockIdx.z * blockDim.z + threadIdx.z;
         }
-      } else {
-        // Mix of packed and unpacked for Rank 4 and 5
-        if constexpr (R == 2) {
-          return m_lower[R] + blockIdx.y * blockDim.y + threadIdx.y;
-        } else if constexpr (R == 3 || R == 4) {
-          return m_lower[R] + blockIdx.z * blockDim.z + threadIdx.z;
+      } else {  // Unpacked indices of Ranks 4 and 5
+        if constexpr (RIdx == 2) {
+          return m_lower[RIdx] + blockIdx.y * blockDim.y + threadIdx.y;
+        } else if constexpr (RIdx == 3 || RIdx == 4) {
+          return m_lower[RIdx] + blockIdx.z * blockDim.z + threadIdx.z;
         }
       }
     }
-    return m_lower[R];
   }
 
-  // Packed: end at the product of two consecutive extents
+  // \brief Upper bound of the range
+  // Packed: the product of the extents of the two packed indices (offset added
+  // in iterate())
   // Unpacked: directly use m_upper
-  template <unsigned R>
-  KOKKOS_IMPL_DEVICE_FUNCTION KOKKOS_IMPL_FORCEINLINE constexpr index_type
-  my_end() const noexcept {
-    static_assert(R < 6);
-    if constexpr (is_packed_index<R>()) {
-      if constexpr (R % 2 == 0) {
-        return m_extent[R] * m_extent[R + 1];
+  // \tparam RIdx rank index
+  // \return product of the extents (packed) or upper bound (unpacked)
+  template <unsigned RIdx>
+  KOKKOS_IMPL_DEVICE_FUNCTION
+      KOKKOS_IMPL_FORCEINLINE_ATTRIBUTE constexpr index_type
+      my_end() const noexcept {
+    static_assert(RIdx < 6);
+    if constexpr (is_packed_index<RIdx>()) {
+      if constexpr (RIdx % 2 == 0) {
+        return m_extent[RIdx] * m_extent[RIdx + 1];
       } else {
-        return m_extent[R] * m_extent[R - 1];
+        return m_extent[RIdx] * m_extent[RIdx - 1];
       }
     } else {
-      return m_upper[R];
+      return m_upper[RIdx];
     }
   }
 
-  // Stride by the total number of threads in the GPU dimension
-  template <unsigned R>
-  KOKKOS_IMPL_DEVICE_FUNCTION KOKKOS_IMPL_FORCEINLINE constexpr index_type
-  my_stride() const noexcept {
-    static_assert(R < 6);
-    if constexpr (is_packed_index<R>()) {
-      if constexpr (R == 0 || R == 1) {
+  // \brief Compute the stride as the total number of threads in the GPU grid
+  // dimension Returns the total number of threads of the corresponding grid
+  // dimension for both Unpacked and Packed rank indices
+  // \tparam RIdx rank index
+  // \return The stride used for this rank index
+  template <unsigned RIdx>
+  KOKKOS_IMPL_DEVICE_FUNCTION
+      KOKKOS_IMPL_FORCEINLINE_ATTRIBUTE constexpr index_type
+      my_stride() const noexcept {
+    // revisit the need for static_cast<index_type>
+    static_assert(RIdx < 6);
+    if constexpr (Rank < 4) {
+      // No packed index
+      if constexpr (RIdx == 0) {
         return static_cast<index_type>(blockDim.x) *
                static_cast<index_type>(gridDim.x);
-      } else if constexpr (R == 2 || R == 3) {
+      } else if constexpr (RIdx == 1) {
         return static_cast<index_type>(blockDim.y) *
                static_cast<index_type>(gridDim.y);
-      } else if constexpr (R == 4 || R == 5) {
+      } else if constexpr (RIdx == 2) {
         return static_cast<index_type>(blockDim.z) *
                static_cast<index_type>(gridDim.z);
       }
-    } else {
-      // No packed index for all ranks
-      if constexpr (Rank < 4) {
-        if constexpr (R == 0) {
+    } else {  // Ranks 4, 5, 6
+      if constexpr (is_packed_index<RIdx>()) {
+        if constexpr (RIdx == 0 || RIdx == 1) {
           return static_cast<index_type>(blockDim.x) *
                  static_cast<index_type>(gridDim.x);
-        } else if constexpr (R == 1) {
+        } else if constexpr (RIdx == 2 || RIdx == 3) {
           return static_cast<index_type>(blockDim.y) *
                  static_cast<index_type>(gridDim.y);
-        } else if constexpr (R == 2) {
+        } else if constexpr (RIdx == 4 || RIdx == 5) {
           return static_cast<index_type>(blockDim.z) *
                  static_cast<index_type>(gridDim.z);
         }
-      } else {
-        // Mix of packed and unpacked for Rank 4 and 5
-        if constexpr (R == 2) {
+      } else {  // Unpacked indices of Ranks 4 and 5
+        if constexpr (RIdx == 2) {
           return static_cast<index_type>(blockDim.y) *
                  static_cast<index_type>(gridDim.y);
-        } else if constexpr (R == 3 || R == 4) {
+        } else if constexpr (RIdx == 3 || RIdx == 4) {
           return static_cast<index_type>(blockDim.z) *
                  static_cast<index_type>(gridDim.z);
         }
       }
     }
-    return index_type{1};
+  }
+
+  // \brief Returns the global thread index for dimension RIdx
+  // Packed: returns flat hardware thread ID (unpacking happens in iterate())
+  // Unpacked: returns global thread index (blockIdx * blockDim + threadIdx)
+  // \tparam RIdx rank index
+  // \return global thread index
+  template <unsigned RIdx>
+  KOKKOS_IMPL_DEVICE_FUNCTION
+      KOKKOS_IMPL_FORCEINLINE_ATTRIBUTE constexpr index_type
+      my_thIdx() const noexcept {
+    static_assert(RIdx < 6);
+    if constexpr (Rank < 4) {
+      // No packed index
+      if constexpr (RIdx == 0) {
+        return blockIdx.x * blockDim.x + threadIdx.x;
+      } else if constexpr (RIdx == 1) {
+        return blockIdx.y * blockDim.y + threadIdx.y;
+      } else if constexpr (RIdx == 2) {
+        return blockIdx.z * blockDim.z + threadIdx.z;
+      }
+    } else {  // Ranks 4, 5, 6
+      if constexpr (is_packed_index<RIdx>()) {
+        if constexpr (RIdx == 0 || RIdx == 1) {
+          return blockIdx.x * blockDim.x + threadIdx.x;
+        } else if constexpr (RIdx == 2 || RIdx == 3) {
+          return blockIdx.y * blockDim.y + threadIdx.y;
+        } else if constexpr (RIdx == 4 || RIdx == 5) {
+          return blockIdx.z * blockDim.z + threadIdx.z;
+        }
+      } else {  // Unpacked indices of Ranks 4 and 5
+        if constexpr (RIdx == 2) {
+          return blockIdx.y * blockDim.y + threadIdx.y;
+        } else if constexpr (RIdx == 3 || RIdx == 4) {
+          return blockIdx.z * blockDim.z + threadIdx.z;
+        }
+      }
+    }
+  }
+
+  template <size_t... R, typename... Idxs>
+  KOKKOS_IMPL_DEVICE_FUNCTION KOKKOS_IMPL_FORCEINLINE_ATTRIBUTE bool
+  check_bounds(std::index_sequence<R...>, Idxs... idxs) const {
+    if constexpr (IterateDir == Iterate::Left) {
+      return ((idxs < static_cast<index_type>(m_upper[R])) && ...);
+    } else {
+      return ((idxs < static_cast<index_type>(m_upper[Rank - 1 - R])) && ...);
+    }
   }
 
   // ----------------------------------------------------------------------- //
@@ -343,19 +443,21 @@ struct DeviceIterate {
   // Accumulates indices in parameter pack Idxs...
   // The fastest changing index is always i0 (innermost loop).
   //
-  // Functor call order depends on the Layout:
-  //  Layout::Left:
+  // Functor call order depends on the iteration order:
+  //  Iterate::Left:
   //    functor(i0, i1, i2, ..., iR)
-  //  Layout::Right:
+  //  Iterate::Right:
   //    functor(iR, ..., i2, i1, i0)
   //
-  // For Layout::Right, bounds were previously swapped during ParallelFor
+  // For Iterate::Right, bounds were previously swapped during ParallelFor
   // construction, so i0 correctly iterates over the range of iR while
   // remaining the "fastest-changing" index.
   //
   template <unsigned R, typename... Idxs>
   KOKKOS_IMPL_DEVICE_FUNCTION inline void iterate(
-      std::integral_constant<unsigned, R>, Idxs... idxs) const {
+      std::integral_constant<unsigned, R>, Idxs... idxs) const
+    requires(grid_stride)
+  {
     constexpr unsigned rankIdx = R - 1;
     const index_type start     = my_begin<rankIdx>();
     const index_type end       = my_end<rankIdx>();
@@ -365,14 +467,16 @@ struct DeviceIterate {
       if constexpr (is_packed_index<rankIdx>()) {
         static_assert(R >= 2);
         // Unpack two consecutive indices
-        constexpr unsigned idx1 = (rankIdx % 2 == 0) ? rankIdx : (rankIdx - 1);
-        constexpr unsigned idx2 = (rankIdx % 2 == 0) ? (rankIdx + 1) : rankIdx;
+        constexpr unsigned rankIdx1 =
+            (rankIdx % 2 == 0) ? rankIdx : (rankIdx - 1);
+        constexpr unsigned rankIdx2 =
+            (rankIdx % 2 == 0) ? (rankIdx + 1) : rankIdx;
 
-        const index_type id_1 = idx % m_extent[idx1] + m_lower[idx1];
-        const index_type id_2 = idx / m_extent[idx1] + m_lower[idx2];
+        const index_type id_1 = idx % m_extent[rankIdx1] + m_lower[rankIdx1];
+        const index_type id_2 = idx / m_extent[rankIdx1] + m_lower[rankIdx2];
 
-        if (id_1 < m_upper[idx1] && id_2 < m_upper[idx2]) {
-          if constexpr (Layout == Iterate::Left) {
+        if (id_1 < m_upper[rankIdx1] && id_2 < m_upper[rankIdx2]) {
+          if constexpr (IterateDir == Iterate::Left) {
             iterate(std::integral_constant<unsigned, R - 2>(), id_1, id_2,
                     idxs...);
           } else {
@@ -381,7 +485,7 @@ struct DeviceIterate {
           }
         }
       } else {
-        if constexpr (Layout == Iterate::Left) {
+        if constexpr (IterateDir == Iterate::Left) {
           iterate(std::integral_constant<unsigned, R - 1>(), idx, idxs...);
         } else {
           iterate(std::integral_constant<unsigned, R - 1>(), idxs..., idx);
@@ -390,10 +494,52 @@ struct DeviceIterate {
     }
   }
 
+  // Iteration pattern without grid stride. When the backend API is sufficient
+  // for iterating over the ND-range
+  template <unsigned R, typename... Idxs>
+  KOKKOS_IMPL_DEVICE_FUNCTION inline void iterate(
+      std::integral_constant<unsigned, R>, Idxs... idxs) const
+    requires(!grid_stride)
+  {
+    constexpr unsigned rankIdx = R - 1;
+    const index_type thIdx     = my_thIdx<rankIdx>();
+
+    if constexpr (is_packed_index<rankIdx>()) {
+      static_assert(R >= 2);
+      // Unpack two consecutive indices
+      constexpr unsigned rankIdx1 =
+          (rankIdx % 2 == 0) ? rankIdx : (rankIdx - 1);
+      constexpr unsigned rankIdx2 =
+          (rankIdx % 2 == 0) ? (rankIdx + 1) : rankIdx;
+
+      const index_type id_1 = thIdx % m_extent[rankIdx1] + m_lower[rankIdx1];
+      const index_type id_2 = thIdx / m_extent[rankIdx1] + m_lower[rankIdx2];
+
+      if constexpr (IterateDir == Iterate::Left) {
+        iterate(std::integral_constant<unsigned, R - 2>(), id_1, id_2, idxs...);
+      } else {
+        iterate(std::integral_constant<unsigned, R - 2>(), idxs..., id_2, id_1);
+      }
+    } else {
+      const index_type idx = thIdx + m_lower[rankIdx];
+      if constexpr (IterateDir == Iterate::Left) {
+        iterate(std::integral_constant<unsigned, R - 1>(), idx, idxs...);
+      } else {
+        iterate(std::integral_constant<unsigned, R - 1>(), idxs..., idx);
+      }
+    }
+  }
+
   template <typename... Idxs>
   KOKKOS_IMPL_DEVICE_FUNCTION inline void iterate(
       std::integral_constant<unsigned, 0u>, Idxs... idxs) const {
-    Impl::_tag_invoke<Tag>(m_functor, idxs...);
+    if constexpr (grid_stride) {
+      Impl::_tag_invoke<Tag>(m_functor, idxs...);
+    } else {  // !grid_stride
+      if (check_bounds(std::make_index_sequence<Rank>{}, idxs...)) {
+        Impl::_tag_invoke<Tag>(m_functor, idxs...);
+      }
+    }
   }
 };
 
@@ -489,7 +635,7 @@ struct DeviceIterateTile {
         bool in_bounds      = true;
 
         // LL
-        if (PolicyType::inner_direction == Iterate::Left) {
+        if constexpr (PolicyType::inner_direction == Iterate::Left) {
           for (int i = 0; i < PolicyType::rank; ++i) {
             m_offset[i] =
                 (tile_idx % m_policy.m_tile_end[i]) * m_policy.m_tile[i] +
diff --git a/lib/kokkos/core/src/impl/Kokkos_AnalyzePolicy.hpp b/lib/kokkos/core/src/impl/Kokkos_AnalyzePolicy.hpp
index 6b17c83add4..042552de110 100644
--- a/lib/kokkos/core/src/impl/Kokkos_AnalyzePolicy.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_AnalyzePolicy.hpp
@@ -10,6 +10,7 @@
 #include <traits/Kokkos_PolicyTraitAdaptor.hpp>
 
 #include <traits/Kokkos_ExecutionSpaceTrait.hpp>
+#include <traits/Kokkos_TeamHandleTrait.hpp>
 #include <traits/Kokkos_GraphKernelTrait.hpp>
 #include <traits/Kokkos_IndexTypeTrait.hpp>
 #include <traits/Kokkos_IterationPatternTrait.hpp>
@@ -148,19 +149,55 @@ struct AnalyzeExecPolicyUseMatcher<void, type_list<>>
 // </editor-fold> end AnalyzeExecPolicyUseMatcher }}}1
 //==============================================================================
 
+// Helpers to choose the default execution space
+//   - If TeamHandleTrait exist, type is team_handle::execution_space
+//   - Else, type is Kokkos::DefaultExecutionSpace
+template <class T>
+struct DefaultExecutionSpaceSelector;
+
+template <>
+struct DefaultExecutionSpaceSelector<void> {
+  using type = Kokkos::DefaultExecutionSpace;
+};
+
+template <Kokkos::TeamHandle T>
+struct DefaultExecutionSpaceSelector<T> {
+  using type = typename T::execution_space;
+};
+
 //------------------------------------------------------------------------------
 // Used for defaults that depend on other analysis results
 template <class AnalysisResults>
 struct ExecPolicyTraitsWithDefaults : AnalysisResults {
   using base_t = AnalysisResults;
   using base_t::base_t;
+
+  // It is invalid to explicitly define both ExecSpace and TeamHandle traits
+  static_assert(base_t::execution_space_is_defaulted ||
+                    base_t::team_handle_is_defaulted,
+                "Kokkos Error: Cannot give both ExecSpace and TeamHandle as "
+                "policy traits.");
+
+  // Query for the default execution space
+  using execution_space =
+      typename std::conditional_t<base_t::execution_space_is_defaulted,
+                                  typename DefaultExecutionSpaceSelector<
+                                      typename base_t::team_handle>::type,
+                                  typename base_t::execution_space>;
+
+  // Define the "execution_type" to be whichever policy trait was explicitly set
+  // (default to execspace if neither is set)
+  using execution_type =
+      std::conditional_t<base_t::team_handle_is_defaulted, execution_space,
+                         typename base_t::team_handle>;
+
   // The old code turned this into an integral type for backwards compatibility,
   // so that's what we're doing here. The original comment was:
   //   nasty hack to make index_type into an integral_type
   //   instead of the wrapped IndexType<T> for backwards compatibility
   using index_type = typename std::conditional_t<
       base_t::index_type_is_defaulted,
-      Kokkos::IndexType<typename base_t::execution_space::size_type>,
+      Kokkos::IndexType<typename execution_space::index_type>,
       typename base_t::index_type>::type;
 };
 
diff --git a/lib/kokkos/core/src/impl/Kokkos_CheckUsage.hpp b/lib/kokkos/core/src/impl/Kokkos_CheckUsage.hpp
index 1de0bb0306a..ea1b6578acb 100644
--- a/lib/kokkos/core/src/impl/Kokkos_CheckUsage.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_CheckUsage.hpp
@@ -9,7 +9,7 @@
 #include <impl/Kokkos_InitializeFinalize.hpp>
 #include <impl/Kokkos_Utilities.hpp>
 
-#include <sstream>
+#include <string>
 #include <type_traits>
 
 // FIXME: Obtain file and line number information via std::source_location
@@ -58,12 +58,12 @@ struct CheckUsage<UsageRequires::isInitialized> {
   static void check(const char* func_name, const T& exec_policy,
                     const char* meta_data = "no-label") {
     if (!Kokkos::is_initialized()) {
-      std::stringstream ss;
-      ss << "Kokkos ERROR: attempting to call " << func_name << "() "
-         << "**before** Kokkos::initialize() was called."
-         << " Concerns " << meta_data << " with exec policy "
-         << fetch_policy_name(exec_policy) << ".";
-      Kokkos::abort(ss.str().c_str());
+      std::string str("Kokkos ERROR: attempting to call ");
+      str += std::string(func_name) + "() " +
+             "**before** Kokkos::initialize() was called." + " Concerns " +
+             meta_data + " with exec policy " + fetch_policy_name(exec_policy) +
+             ".";
+      Kokkos::abort(str.c_str());
     }
   }
 };
@@ -74,12 +74,12 @@ struct CheckUsage<UsageRequires::isNotFinalized> {
   static void check(const char* func_name, const T& exec_policy,
                     const char* meta_data = "no-label") {
     if (Kokkos::is_finalized()) {
-      std::stringstream ss;
-      ss << "Kokkos ERROR: attempting to call " << func_name << "() "
-         << "**after** Kokkos::finalize() was called."
-         << " Concerns " << meta_data << " with exec policy "
-         << fetch_policy_name(exec_policy) << ".";
-      Kokkos::abort(ss.str().c_str());
+      std::string str("Kokkos ERROR: attempting to call ");
+      str += std::string(func_name) + "() " +
+             "**after** Kokkos::finalize() was called." + " Concerns " +
+             meta_data + " with exec policy " + fetch_policy_name(exec_policy) +
+             ".";
+      Kokkos::abort(str.c_str());
     }
   }
 };
@@ -102,29 +102,29 @@ struct CheckUsage<UsageRequires::insideExecEnv> {
 inline void check_execution_space_constructor_precondition(
     char const* name) noexcept {
   if (Kokkos::is_finalized()) {
-    std::stringstream err;
-    err << "Kokkos ERROR: " << name
-        << " execution space is being constructed"
+    std::string err("Kokkos ERROR: ");
+    err += std::string(name) +
+           " execution space is being constructed"
            " after finalize() has been called";
-    Kokkos::abort(err.str().c_str());
+    Kokkos::abort(err.c_str());
   }
   if (!Kokkos::is_initialized()) {
-    std::stringstream err;
-    err << "Kokkos ERROR: " << name
-        << " execution space is being constructed"
+    std::string err("Kokkos ERROR: ");
+    err += std::string(name) +
+           " execution space is being constructed"
            " before initialize() has been called";
-    Kokkos::abort(err.str().c_str());
+    Kokkos::abort(err.c_str());
   }
 }
 
 inline void check_execution_space_destructor_precondition(
     char const* name) noexcept {
   if (Kokkos::is_finalized()) {
-    std::stringstream err;
-    err << "Kokkos ERROR: " << name
-        << " execution space is being destructed"
+    std::string err("Kokkos ERROR: ");
+    err += std::string(name) +
+           " execution space is being destructed"
            " after finalize() has been called";
-    Kokkos::abort(err.str().c_str());
+    Kokkos::abort(err.c_str());
   }
 }
 // NOLINTEND(bugprone-exception-escape)
diff --git a/lib/kokkos/core/src/impl/Kokkos_ClockTic.hpp b/lib/kokkos/core/src/impl/Kokkos_ClockTic.hpp
index a0ed9965094..a3907cdbf44 100644
--- a/lib/kokkos/core/src/impl/Kokkos_ClockTic.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_ClockTic.hpp
@@ -105,6 +105,7 @@ KOKKOS_FORCEINLINE_FUNCTION
 uint64_t clock_tic() noexcept {
   KOKKOS_IF_ON_DEVICE((return clock_tic_device();))
   KOKKOS_IF_ON_HOST((return clock_tic_host();))
+  KOKKOS_IMPL_UNREACHABLE();
 }
 
 }  // namespace Impl
diff --git a/lib/kokkos/core/src/impl/Kokkos_Core.cpp b/lib/kokkos/core/src/impl/Kokkos_Core.cpp
index 08b67cad3d1..3f61436f56b 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Core.cpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Core.cpp
@@ -6,11 +6,7 @@
 #endif
 
 #include <Kokkos_Macros.hpp>
-#ifdef KOKKOS_ENABLE_EXPERIMENTAL_CXX20_MODULES
-import kokkos.core;
-#else
 #include <Kokkos_Core.hpp>
-#endif
 #include <impl/Kokkos_Error.hpp>
 #include <impl/Kokkos_Command_Line_Parsing.hpp>
 #include <impl/Kokkos_ParseCommandLineArgumentsAndEnvironmentVariables.hpp>
@@ -127,6 +123,9 @@ int get_device_count() {
 #elif defined(KOKKOS_ENABLE_OPENACC)
   return acc_get_num_devices(
       Kokkos::Experimental::Impl::OpenACC_Traits::dev_type);
+#elif defined(KOKKOS_ENABLE_NEXTSILICON)
+  // FIXME_NEXTSILICON: Need NextAPI support for querying the number of devices
+  return 1;
 #else
   Kokkos::abort("implementation bug");
   return -1;
@@ -215,8 +214,14 @@ void Kokkos::Impl::ExecSpaceManager::initialize_spaces(
 }
 
 void Kokkos::Impl::ExecSpaceManager::finalize_spaces() {
-  for (auto& to_finalize : exec_space_factory_list) {
-    to_finalize.second->finalize();
+  // Finalize and remove each backend immediately. Otherwise a later finalize()
+  // (or code it runs, e.g. deallocation) can call Kokkos::fence(), which
+  // dispatches static_fence() to every entry still in the map — including
+  // backends already torn down.
+  for (auto it = exec_space_factory_list.begin();
+       it != exec_space_factory_list.end();) {
+    it->second->finalize();
+    it = exec_space_factory_list.erase(it);
   }
 }
 
@@ -702,12 +707,26 @@ void pre_initialize_internal(const Kokkos::InitializationSettings& settings) {
   declare_configuration_metadata("architecture", "GPU architecture", "AMD_GFX908");
 #elif defined(KOKKOS_ARCH_AMD_GFX90A)
   declare_configuration_metadata("architecture", "GPU architecture", "AMD_GFX90A");
+#elif defined(KOKKOS_ARCH_AMD_GFX940)
+  declare_configuration_metadata("architecture", "GPU architecture", "AMD_GFX940");
+#elif defined(KOKKOS_ARCH_AMD_GFX942_APU)
+  declare_configuration_metadata("architecture", "GPU architecture", "AMD_GFX942_APU");
+#elif defined(KOKKOS_ARCH_AMD_GFX942)
+  declare_configuration_metadata("architecture", "GPU architecture", "AMD_GFX942");
+#elif defined(KOKKOS_ARCH_AMD_GFX950)
+  declare_configuration_metadata("architecture", "GPU architecture", "AMD_GFX950");
 #elif defined(KOKKOS_ARCH_AMD_GFX1030)
   declare_configuration_metadata("architecture", "GPU architecture", "AMD_GFX1030");
 #elif defined(KOKKOS_ARCH_AMD_GFX1100)
   declare_configuration_metadata("architecture", "GPU architecture", "AMD_GFX1100");
+#elif defined(KOKKOS_ARCH_AMD_GFX1101)
+  declare_configuration_metadata("architecture", "GPU architecture", "AMD_GFX1101");
 #elif defined(KOKKOS_ARCH_AMD_GFX1103)
   declare_configuration_metadata("architecture", "GPU architecture", "AMD_GFX1103");
+#elif defined(KOKKOS_ARCH_AMD_GFX1151)
+  declare_configuration_metadata("architecture", "GPU architecture", "AMD_GFX1151");
+#elif defined(KOKKOS_ARCH_AMD_GFX1152)
+  declare_configuration_metadata("architecture", "GPU architecture", "AMD_GFX1152");
 #elif defined(KOKKOS_ARCH_AMD_GFX1201)
   declare_configuration_metadata("architecture", "GPU architecture", "AMD_GFX1201");
 #else
diff --git a/lib/kokkos/core/src/impl/Kokkos_Default_Graph_Impl.hpp b/lib/kokkos/core/src/impl/Kokkos_Default_Graph_Impl.hpp
index 2d0f947bc93..a050d8c5a0c 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Default_Graph_Impl.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Default_Graph_Impl.hpp
@@ -28,10 +28,6 @@ template <class ExecutionSpace>
 struct GraphImpl
     : private InstanceStorage<Kokkos::Impl::DeviceHandle<ExecutionSpace>> {
  public:
-  using root_node_impl_t =
-      GraphNodeImpl<ExecutionSpace, Kokkos::Experimental::TypeErasedTag,
-                    Kokkos::Experimental::TypeErasedTag>;
-
   using aggregate_impl_t = GraphNodeAggregateDefaultImpl<ExecutionSpace>;
 
  private:
@@ -118,8 +114,9 @@ struct GraphImpl
   }
 
   auto create_root_node_ptr() {
-    auto rv = Kokkos::Impl::GraphAccess::make_node_shared_ptr<root_node_impl_t>(
-        get_device_handle(), _graph_node_is_root_ctor_tag{});
+    auto rv = Kokkos::Impl::GraphAccess::make_node_shared_ptr<
+        root_impl_t<ExecutionSpace>>(get_device_handle(),
+                                     _graph_node_is_root_ctor_tag{});
     m_sinks.insert(rv);
     return rv;
   }
diff --git a/lib/kokkos/core/src/impl/Kokkos_DesulAtomicsConfig.hpp b/lib/kokkos/core/src/impl/Kokkos_DesulAtomicsConfig.hpp
index 6b55a28e351..1f9c555611e 100644
--- a/lib/kokkos/core/src/impl/Kokkos_DesulAtomicsConfig.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_DesulAtomicsConfig.hpp
@@ -18,10 +18,6 @@
 #define DESUL_CUDA_ARCH_IS_PRE_VOLTA
 #endif
 
-#if KOKKOS_IMPL_ARCH_NVIDIA_GPU >= 90 && CUDA_VERSION >= 12080
-#define DESUL_HAVE_16BYTE_LOCK_FREE_ATOMICS_DEVICE
-#endif
-
 #endif
 
 #endif
diff --git a/lib/kokkos/core/src/impl/Kokkos_Error.cpp b/lib/kokkos/core/src/impl/Kokkos_Error.cpp
index 9a7d1b2ec82..22c55cdcd58 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Error.cpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Error.cpp
@@ -10,11 +10,7 @@
 #include <sstream>
 #include <stdexcept>
 #include <Kokkos_Macros.hpp>
-#ifdef KOKKOS_ENABLE_EXPERIMENTAL_CXX20_MODULES
-import kokkos.core; // show_warnings
-#else
 #include <Kokkos_Core.hpp>  // show_warnings
-#endif
 #include <impl/Kokkos_Error.hpp>
 
 void Kokkos::Impl::throw_runtime_exception(const std::string &msg) {
@@ -23,11 +19,7 @@ void Kokkos::Impl::throw_runtime_exception(const std::string &msg) {
 
 void Kokkos::Impl::throw_bad_alloc(std::string_view memory_space_name,
                                    std::size_t size, std::string_view label) {
-  std::stringstream ss;
-  ss << "Kokkos ERROR: " << memory_space_name
-     << " memory space failed to allocate " << human_memory_size(size)
-     << " (label=\"" << label << "\").";
-  throw std::runtime_error(ss.str());
+  throw Kokkos::Experimental::BadAlloc(memory_space_name, size, label);
 }
 
 void Kokkos::Impl::log_warning(const std::string &msg) {
diff --git a/lib/kokkos/core/src/impl/Kokkos_Error.hpp b/lib/kokkos/core/src/impl/Kokkos_Error.hpp
index d41840c068c..7ea90b3976c 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Error.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Error.hpp
@@ -5,19 +5,62 @@
 #define KOKKOS_IMPL_ERROR_HPP
 
 #include <string>
+#include <string_view>
+#include <stdexcept>
+#include <sstream>
 #include <Kokkos_Macros.hpp>
 #include <Kokkos_Abort.hpp>
 #include <Kokkos_Assert.hpp>
 
 namespace Kokkos::Impl {
 
-[[noreturn]] void throw_runtime_exception(const std::string &msg);
+[[noreturn]] void throw_runtime_exception(const std::string& msg);
 [[noreturn]] void throw_bad_alloc(std::string_view memory_space_name,
                                   std::size_t size, std::string_view label);
-void log_warning(const std::string &msg);
+void log_warning(const std::string& msg);
 
 std::string human_memory_size(size_t bytes);
 
 }  // namespace Kokkos::Impl
 
+namespace Kokkos::Experimental {
+
+/// Exception thrown when a Kokkos memory allocation fails.
+///
+/// Inherits from std::runtime_error for backward compatibility — existing
+/// catch blocks that catch std::runtime_error still work.  Provides structured
+/// access to the memory space, requested allocation size, and label of the
+/// allocation that failed.
+class BadAlloc : public std::runtime_error {
+  std::string m_memory_space_name;
+  std::size_t m_allocation_size;
+  std::string m_label;
+
+  static std::string make_message(std::string_view memory_space_name,
+                                  std::size_t size, std::string_view label) {
+    std::stringstream ss;
+    ss << "Kokkos ERROR: " << memory_space_name
+       << " memory space failed to allocate "
+       << Kokkos::Impl::human_memory_size(size) << " (label=\"" << label
+       << "\").";
+    return ss.str();
+  }
+
+ public:
+  BadAlloc(std::string_view memory_space_name, std::size_t size,
+           std::string_view label)
+      : std::runtime_error(make_message(memory_space_name, size, label)),
+        m_memory_space_name(memory_space_name),
+        m_allocation_size(size),
+        m_label(label) {}
+
+  const std::string& memory_space_name() const noexcept {
+    return m_memory_space_name;
+  }
+  std::size_t allocation_size() const noexcept { return m_allocation_size; }
+  const std::string& label() const noexcept { return m_label; }
+};
+
+}  // namespace Kokkos::Experimental
+
 #endif
diff --git a/lib/kokkos/core/src/impl/Kokkos_ExecPolicy.cpp b/lib/kokkos/core/src/impl/Kokkos_ExecPolicy.cpp
index 0f7c1a4f4f5..45142425f50 100644
--- a/lib/kokkos/core/src/impl/Kokkos_ExecPolicy.cpp
+++ b/lib/kokkos/core/src/impl/Kokkos_ExecPolicy.cpp
@@ -6,11 +6,7 @@
 #endif
 
 #include <Kokkos_Macros.hpp>
-#ifdef KOKKOS_ENABLE_EXPERIMENTAL_CXX20_MODULES
-import kokkos.core;
-#else
 #include <Kokkos_Core.hpp>
-#endif
 #include <sstream>
 #include <Kokkos_ExecPolicy.hpp>
 
diff --git a/lib/kokkos/core/src/impl/Kokkos_FunctorAnalysis.hpp b/lib/kokkos/core/src/impl/Kokkos_FunctorAnalysis.hpp
index cc65a9a97f7..d90b4ce22d1 100644
--- a/lib/kokkos/core/src/impl/Kokkos_FunctorAnalysis.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_FunctorAnalysis.hpp
@@ -15,6 +15,40 @@
 namespace Kokkos {
 namespace Impl {
 
+template <class F, class WTag, class ref_type>
+concept has_init_tag_function = requires(const F f) {
+  { f.init(WTag{}, std::declval<ref_type>()) } -> std::same_as<void>;
+};
+
+template <class F, class ref_type>
+concept has_init_no_tag_function = requires(const F f) {
+  { f.init(std::declval<ref_type>()) } -> std::same_as<void>;
+};
+
+template <class F, class WTag, class ref_type, class cref_type>
+concept has_join_tag_function = requires(const F f) {
+  {
+    f.join(WTag{}, std::declval<ref_type>(), std::declval<cref_type>())
+  } -> std::same_as<void>;
+};
+
+template <class F, class ref_type, class cref_type>
+concept has_join_no_tag_function = requires(const F f) {
+  {
+    f.join(std::declval<ref_type>(), std::declval<cref_type>())
+  } -> std::same_as<void>;
+};
+
+template <class F, class WTag, class ref_type>
+concept has_final_tag_function = requires(const F f) {
+  { f.final(WTag{}, std::declval<ref_type>()) } -> std::same_as<void>;
+};
+
+template <class F, class ref_type>
+concept has_final_no_tag_function = requires(const F f) {
+  { f.final(std::declval<ref_type>()) } -> std::same_as<void>;
+};
+
 struct FunctorPatternInterface {
   struct FOR {};
   struct REDUCE {};
@@ -71,14 +105,15 @@ struct FunctorAnalysis {
 
   struct void_tag {};
 
-  template <typename P = Policy, typename = std::false_type>
+  template <typename P = Policy>
   struct has_work_tag {
     using type = void;
     using wtag = void_tag;
   };
 
   template <typename P>
-  struct has_work_tag<P, typename std::is_void<typename P::work_tag>::type> {
+    requires requires { typename P::work_tag; }
+  struct has_work_tag<P> {
     using type = typename P::work_tag;
     using wtag = typename P::work_tag;
   };
@@ -89,15 +124,15 @@ struct FunctorAnalysis {
   //----------------------------------------
   // Check for T::execution_space
 
-  template <typename T, typename = std::false_type>
+  template <typename T>
   struct has_execution_space {
     using type = void;
     enum : bool { value = false };
   };
 
   template <typename T>
-  struct has_execution_space<
-      T, typename std::is_void<typename T::execution_space>::type> {
+    requires requires { typename T::execution_space; }
+  struct has_execution_space<T> {
     using type = typename T::execution_space;
     enum : bool { value = true };
   };
@@ -114,14 +149,14 @@ struct FunctorAnalysis {
   // Check for Functor::value_type, which is either a simple type T or T[]
 
   // If the functor doesn't have a value_type alias, use OverrideValueType.
-  template <typename F, typename = std::false_type>
+  template <typename F>
   struct has_value_type {
     using type = OverrideValueType;
   };
 
   template <typename F>
-  struct has_value_type<F,
-                        typename std::is_void<typename F::value_type>::type> {
+    requires requires { typename F::value_type; }
+  struct has_value_type<F> {
     using type = typename F::value_type;
 
     static_assert(!std::is_reference_v<type> && std::rank_v<type> <= 1 &&
@@ -309,17 +344,11 @@ struct FunctorAnalysis {
 
  private:
   template <bool IsArray, class FF>
-  KOKKOS_INLINE_FUNCTION static constexpr std::enable_if_t<IsArray,
-                                                           unsigned int>
-  get_length(FF const& f) {
-    return f.value_count;
-  }
-
-  template <bool IsArray, class FF>
-  KOKKOS_INLINE_FUNCTION static constexpr std::enable_if_t<!IsArray,
-                                                           unsigned int>
-  get_length(FF const&) {
-    return candidate_is_void ? 0 : 1;
+  KOKKOS_INLINE_FUNCTION static constexpr unsigned int get_length(FF const& f) {
+    if constexpr (IsArray)
+      return f.value_count;
+    else
+      return candidate_is_void ? 0 : 1;
   }
 
  public:
@@ -354,242 +383,15 @@ struct FunctorAnalysis {
   }
 
  private:
+  using ref_type =
+      std::conditional_t<candidate_is_array, ValueType*, ValueType&>;
+  using cref_type = std::conditional_t<candidate_is_array, const ValueType*,
+                                       const ValueType&>;
+
   //----------------------------------------
   // parallel_reduce join operator
 
-  template <class F, bool is_array = candidate_is_array>
-  struct has_join_no_tag_function;
-
-  template <class F>
-  struct has_join_no_tag_function<F, /*is_array*/ false> {
-    using ref_type  = ValueType&;
-    using cref_type = const ValueType&;
-
-    KOKKOS_INLINE_FUNCTION static void enable_if(void (F::*)(ref_type,
-                                                             cref_type) const);
-
-    KOKKOS_INLINE_FUNCTION static void enable_if(void (*)(ref_type, cref_type));
-
-    KOKKOS_INLINE_FUNCTION static void join(F const* const f, ValueType* dst,
-                                            ValueType const* src) {
-      f->join(*dst, *src);
-    }
-  };
-
-  template <class F>
-  struct has_join_no_tag_function<F, /*is_array*/ true> {
-    using ref_type  = ValueType*;
-    using cref_type = const ValueType*;
-
-    KOKKOS_INLINE_FUNCTION static void enable_if(void (F::*)(ref_type,
-                                                             cref_type) const);
-
-    KOKKOS_INLINE_FUNCTION static void enable_if(void (*)(ref_type, cref_type));
-
-    KOKKOS_INLINE_FUNCTION static void join(F const* const f, ValueType* dst,
-                                            ValueType const* src) {
-      f->join(dst, src);
-    }
-  };
-
-  template <class F, bool is_array = candidate_is_array>
-  struct has_volatile_join_no_tag_function;
-
-  template <class F>
-  struct KOKKOS_DEPRECATED_WITH_COMMENT(
-      "Reduce/scan join() taking `volatile`-qualified parameters is "
-      "deprecated. Remove the `volatile` qualifier.")
-      has_volatile_join_no_tag_function<F, /*is_array*/ false> {
-    using vref_type  = volatile ValueType&;
-    using cvref_type = const volatile ValueType&;
-
-    KOKKOS_INLINE_FUNCTION static void enable_if(void (F::*)(vref_type,
-                                                             cvref_type) const);
-
-    KOKKOS_INLINE_FUNCTION static void enable_if(void (*)(vref_type,
-                                                          cvref_type));
-
-    KOKKOS_INLINE_FUNCTION static void join(F const* const f, ValueType* dst,
-                                            ValueType const* src) {
-      f->join(*dst, *src);
-    }
-  };
-
-  template <class F>
-  struct KOKKOS_DEPRECATED_WITH_COMMENT(
-      "Reduce/scan join() taking `volatile`-qualified parameters is "
-      "deprecated. Remove the `volatile` qualifier.")
-      has_volatile_join_no_tag_function<F, /*is_array*/ true> {
-    using vref_type  = volatile ValueType*;
-    using cvref_type = const volatile ValueType*;
-
-    KOKKOS_INLINE_FUNCTION static void enable_if(void (F::*)(vref_type,
-                                                             cvref_type) const);
-
-    KOKKOS_INLINE_FUNCTION static void enable_if(void (*)(vref_type,
-                                                          cvref_type));
-
-    KOKKOS_INLINE_FUNCTION static void join(F const* const f, ValueType* dst,
-                                            ValueType const* src) {
-      f->join(dst, src);
-    }
-  };
-
-  template <class F, bool is_array = candidate_is_array>
-  struct has_join_tag_function;
-
-  template <class F>
-  struct has_join_tag_function<F, /*is_array*/ false> {
-    using ref_type  = ValueType&;
-    using cref_type = const ValueType&;
-
-    KOKKOS_INLINE_FUNCTION static void enable_if(void (F::*)(WTag, ref_type,
-                                                             cref_type) const);
-
-    KOKKOS_INLINE_FUNCTION static void enable_if(void (*)(WTag, ref_type,
-                                                          cref_type));
-
-    KOKKOS_INLINE_FUNCTION static void enable_if(void (F::*)(WTag const&,
-                                                             ref_type,
-                                                             cref_type) const);
-
-    KOKKOS_INLINE_FUNCTION static void enable_if(void (*)(WTag const&, ref_type,
-                                                          cref_type));
-
-    KOKKOS_INLINE_FUNCTION static void join(F const* const f, ValueType* dst,
-                                            ValueType const* src) {
-      f->join(WTag(), *dst, *src);
-    }
-  };
-
-  template <class F>
-  struct has_join_tag_function<F, /*is_array*/ true> {
-    using ref_type  = ValueType*;
-    using cref_type = const ValueType*;
-
-    KOKKOS_INLINE_FUNCTION static void enable_if(void (F::*)(WTag, ref_type,
-                                                             cref_type) const);
-
-    KOKKOS_INLINE_FUNCTION static void enable_if(void (*)(WTag, ref_type,
-                                                          cref_type));
-
-    KOKKOS_INLINE_FUNCTION static void enable_if(void (F::*)(WTag const&,
-                                                             ref_type,
-                                                             cref_type) const);
-
-    KOKKOS_INLINE_FUNCTION static void enable_if(void (*)(WTag const&, ref_type,
-                                                          cref_type));
-
-    KOKKOS_INLINE_FUNCTION static void join(F const* const f, ValueType* dst,
-                                            ValueType const* src) {
-      f->join(WTag(), dst, src);
-    }
-  };
-
-  template <class F, bool is_array = candidate_is_array>
-  struct has_volatile_join_tag_function;
-
-  template <class F>
-  struct KOKKOS_DEPRECATED_WITH_COMMENT(
-      "Reduce/scan join() taking `volatile`-qualified parameters is "
-      "deprecated. Remove the `volatile` qualifier.")
-      has_volatile_join_tag_function<F, /*is_array*/ false> {
-    using vref_type  = volatile ValueType&;
-    using cvref_type = const volatile ValueType&;
-
-    KOKKOS_INLINE_FUNCTION static void enable_if(void (F::*)(WTag, vref_type,
-                                                             cvref_type) const);
-
-    KOKKOS_INLINE_FUNCTION static void enable_if(void (*)(WTag, vref_type,
-                                                          cvref_type));
-
-    KOKKOS_INLINE_FUNCTION static void enable_if(void (F::*)(WTag const&,
-                                                             vref_type,
-                                                             cvref_type) const);
-
-    KOKKOS_INLINE_FUNCTION static void enable_if(void (*)(WTag const&,
-                                                          vref_type,
-                                                          cvref_type));
-
-    KOKKOS_INLINE_FUNCTION static void join(F const* const f, ValueType* dst,
-                                            ValueType const* src) {
-      f->join(WTag(), *dst, *src);
-    }
-  };
-
-  template <class F>
-  struct KOKKOS_DEPRECATED_WITH_COMMENT(
-      "Reduce/scan join() taking `volatile`-qualified parameters is "
-      "deprecated. Remove the `volatile` qualifier.")
-      has_volatile_join_tag_function<F, /*is_array*/ true> {
-    using vref_type  = volatile ValueType*;
-    using cvref_type = const volatile ValueType*;
-
-    KOKKOS_INLINE_FUNCTION static void enable_if(void (F::*)(WTag, vref_type,
-                                                             cvref_type) const);
-
-    KOKKOS_INLINE_FUNCTION static void enable_if(void (*)(WTag, vref_type,
-                                                          cvref_type));
-
-    KOKKOS_INLINE_FUNCTION static void enable_if(void (F::*)(WTag const&,
-                                                             vref_type,
-                                                             cvref_type) const);
-
-    KOKKOS_INLINE_FUNCTION static void enable_if(void (*)(WTag const&,
-                                                          vref_type,
-                                                          cvref_type));
-
-    KOKKOS_INLINE_FUNCTION static void join(F const* const f, ValueType* dst,
-                                            ValueType const* src) {
-      f->join(WTag(), dst, src);
-    }
-  };
-
-  template <class F, class = void>
-  struct detected_join_no_tag {
-    enum : bool { value = false };
-  };
-
-  template <class F>
-  struct detected_join_no_tag<
-      F, decltype(has_join_no_tag_function<F>::enable_if(&F::join))> {
-    enum : bool { value = true };
-  };
-
-  template <class F, class = void>
-  struct detected_volatile_join_no_tag {
-    enum : bool { value = false };
-  };
-
-  template <class F>
-  struct detected_volatile_join_no_tag<
-      F, decltype(has_volatile_join_no_tag_function<F>::enable_if(&F::join))> {
-    enum : bool { value = true };
-  };
-
-  template <class F, class = void>
-  struct detected_join_tag {
-    enum : bool { value = false };
-  };
-
-  template <class F>
-  struct detected_join_tag<F, decltype(has_join_tag_function<F>::enable_if(
-                                  &F::join))> {
-    enum : bool { value = true };
-  };
-
-  template <class F, class = void>
-  struct detected_volatile_join_tag {
-    enum : bool { value = false };
-  };
-
-  template <class F>
-  struct detected_volatile_join_tag<
-      F, decltype(has_volatile_join_tag_function<F>::enable_if(&F::join))> {
-    enum : bool { value = true };
-  };
-
-  template <class F = Functor, typename = void>
+  template <class F = Functor>
   struct DeduceJoinNoTag {
     enum : bool { value = false };
 
@@ -600,116 +402,40 @@ struct FunctorAnalysis {
     }
   };
 
-  template <class F>
-  struct DeduceJoinNoTag<
-      F, std::enable_if_t<(is_reducer<F>::value ||
-                           (!is_reducer<F>::value && std::is_void_v<Tag>)) &&
-                          detected_join_no_tag<F>::value>>
-      : public has_join_no_tag_function<F> {
+  template <has_join_no_tag_function<ref_type, cref_type> F>
+    requires Kokkos::Reducer<F> || (!Kokkos::Reducer<F> && std::is_void_v<Tag>)
+  struct DeduceJoinNoTag<F> {
     enum : bool { value = true };
-  };
 
-  template <class F>
-  struct DeduceJoinNoTag<
-      F, std::enable_if_t<(is_reducer<F>::value ||
-                           (!is_reducer<F>::value && std::is_void_v<Tag>)) &&
-                          (!detected_join_no_tag<F>::value &&
-                           detected_volatile_join_no_tag<F>::value)>>
-      : public has_volatile_join_no_tag_function<F> {
-    enum : bool { value = true };
-    static_assert(Impl::dependent_false_v<F>,
-                  "Reducer with a join() operator taking "
-                  "volatile-qualified parameters is no longer supported");
+    KOKKOS_INLINE_FUNCTION static void join(F const* const f, ValueType* dst,
+                                            ValueType const* src) {
+      if constexpr (candidate_is_array)
+        f->join(dst, src);
+      else
+        f->join(*dst, *src);
+    }
   };
 
-  template <class F = Functor, typename = void>
+  template <class F = Functor>
   struct DeduceJoin : public DeduceJoinNoTag<F> {};
 
-  template <class F>
-  struct DeduceJoin<
-      F, std::enable_if_t<!is_reducer<F>::value && detected_join_tag<F>::value>>
-      : public has_join_tag_function<F> {
-    enum : bool { value = true };
-  };
-
-  template <class F>
-  struct DeduceJoin<F, std::enable_if_t<!is_reducer<F>::value &&
-                                        (!detected_join_tag<F>::value &&
-                                         detected_volatile_join_tag<F>::value)>>
-      : public has_volatile_join_tag_function<F> {
+  template <has_join_tag_function<WTag, ref_type, cref_type> F>
+    requires(!Kokkos::Reducer<F>)
+  struct DeduceJoin<F> {
     enum : bool { value = true };
-    static_assert(Impl::dependent_false_v<F>,
-                  "Reducer with a join() operator taking "
-                  "volatile-qualified parameters is no longer supported");
-  };
-
-  //----------------------------------------
-
-  template <class, bool is_array = candidate_is_array>
-  struct has_init_no_tag_function;
-
-  template <class F>
-  struct has_init_no_tag_function<F, /*is_array*/ false> {
-    KOKKOS_INLINE_FUNCTION static void enable_if(void (F::*)(ValueType&) const);
-
-    KOKKOS_INLINE_FUNCTION static void enable_if(void (*)(ValueType&));
-
-    KOKKOS_INLINE_FUNCTION static void init(F const* const f, ValueType* dst) {
-      f->init(*dst);
-    }
-  };
-
-  template <class F>
-  struct has_init_no_tag_function<F, /*is_array*/ true> {
-    KOKKOS_INLINE_FUNCTION static void enable_if(void (F::*)(ValueType*) const);
-
-    KOKKOS_INLINE_FUNCTION static void enable_if(void (*)(ValueType*));
-
-    KOKKOS_INLINE_FUNCTION static void init(F const* const f, ValueType* dst) {
-      f->init(dst);
-    }
-  };
-
-  template <class, bool is_array = candidate_is_array>
-  struct has_init_tag_function;
-
-  template <class F>
-  struct has_init_tag_function<F, /*is_array*/ false> {
-    KOKKOS_INLINE_FUNCTION static void enable_if(void (F::*)(WTag, ValueType&)
-                                                     const);
-
-    KOKKOS_INLINE_FUNCTION static void enable_if(void (F::*)(WTag const&,
-                                                             ValueType&) const);
 
-    KOKKOS_INLINE_FUNCTION static void enable_if(void (*)(WTag, ValueType&));
-
-    KOKKOS_INLINE_FUNCTION static void enable_if(void (*)(WTag const&,
-                                                          ValueType&));
-
-    KOKKOS_INLINE_FUNCTION static void init(F const* const f, ValueType* dst) {
-      f->init(WTag(), *dst);
+    KOKKOS_INLINE_FUNCTION static void join(F const* const f, ValueType* dst,
+                                            ValueType const* src) {
+      if constexpr (candidate_is_array)
+        f->join(WTag(), dst, src);
+      else
+        f->join(WTag(), *dst, *src);
     }
   };
 
-  template <class F>
-  struct has_init_tag_function<F, /*is_array*/ true> {
-    KOKKOS_INLINE_FUNCTION static void enable_if(void (F::*)(WTag, ValueType*)
-                                                     const);
-
-    KOKKOS_INLINE_FUNCTION static void enable_if(void (F::*)(WTag const&,
-                                                             ValueType*) const);
-
-    KOKKOS_INLINE_FUNCTION static void enable_if(void (*)(WTag, ValueType*));
-
-    KOKKOS_INLINE_FUNCTION static void enable_if(void (*)(WTag const&,
-                                                          ValueType*));
-
-    KOKKOS_INLINE_FUNCTION static void init(F const* const f, ValueType* dst) {
-      f->init(WTag(), dst);
-    }
-  };
+  //----------------------------------------
 
-  template <class F = Functor, typename = void>
+  template <class F = Functor>
   struct DeduceInitNoTag {
     enum : bool { value = false };
 
@@ -719,99 +445,38 @@ struct FunctorAnalysis {
     }
   };
 
-  template <class F>
-  struct DeduceInitNoTag<
-      F, std::enable_if_t<is_reducer<F>::value ||
-                              (!is_reducer<F>::value && std::is_void_v<Tag>),
-                          decltype(has_init_no_tag_function<F>::enable_if(
-                              &F::init))>>
-      : public has_init_no_tag_function<F> {
+  template <has_init_no_tag_function<ref_type> F>
+    requires Kokkos::Reducer<F> || (!Kokkos::Reducer<F> && std::is_void_v<Tag>)
+  struct DeduceInitNoTag<F> {
     enum : bool { value = true };
-  };
-
-  template <class F = Functor, typename = void>
-  struct DeduceInit : public DeduceInitNoTag<F> {};
-
-  template <class F>
-  struct DeduceInit<
-      F,
-      std::enable_if_t<!is_reducer<F>::value,
-                       decltype(has_init_tag_function<F>::enable_if(&F::init))>>
-      : public has_init_tag_function<F> {
-    enum : bool { value = true };
-  };
-
-  //----------------------------------------
-
-  template <class, bool is_array = candidate_is_array>
-  struct has_final_no_tag_function;
 
-  // No tag, not array
-  template <class F>
-  struct has_final_no_tag_function<F, /*is_array*/ false> {
-    KOKKOS_INLINE_FUNCTION static void enable_if(void (F::*)(ValueType&) const);
-
-    KOKKOS_INLINE_FUNCTION static void enable_if(void (*)(ValueType&));
-
-    KOKKOS_INLINE_FUNCTION static void final(F const* const f, ValueType* dst) {
-      f->final(*dst);
-    }
-  };
-
-  // No tag, is array
-  template <class F>
-  struct has_final_no_tag_function<F, /*is_array*/ true> {
-    KOKKOS_INLINE_FUNCTION static void enable_if(void (F::*)(ValueType*) const);
-
-    KOKKOS_INLINE_FUNCTION static void enable_if(void (*)(ValueType*));
-
-    KOKKOS_INLINE_FUNCTION static void final(F const* const f, ValueType* dst) {
-      f->final(dst);
+    KOKKOS_INLINE_FUNCTION static void init(F const* const f, ValueType* dst) {
+      if constexpr (candidate_is_array)
+        f->init(dst);
+      else
+        f->init(*dst);
     }
   };
 
-  template <class, bool is_array = candidate_is_array>
-  struct has_final_tag_function;
-
-  // Has tag, not array
-  template <class F>
-  struct has_final_tag_function<F, /*is_array*/ false> {
-    KOKKOS_INLINE_FUNCTION static void enable_if(void (F::*)(WTag, ValueType&)
-                                                     const);
-
-    KOKKOS_INLINE_FUNCTION static void enable_if(void (F::*)(WTag const&,
-                                                             ValueType&) const);
-
-    KOKKOS_INLINE_FUNCTION static void enable_if(void (*)(WTag, ValueType&));
+  template <class F = Functor>
+  struct DeduceInit : public DeduceInitNoTag<F> {};
 
-    KOKKOS_INLINE_FUNCTION static void enable_if(void (*)(WTag const&,
-                                                          ValueType&));
+  template <has_init_tag_function<WTag, ref_type> F>
+    requires Kokkos::Reducer<F>
+  struct DeduceInit<F> {
+    enum : bool { value = true };
 
-    KOKKOS_INLINE_FUNCTION static void final(F const* const f, ValueType* dst) {
-      f->final(WTag(), *dst);
+    KOKKOS_INLINE_FUNCTION static void init(F const* const f, ValueType* dst) {
+      if constexpr (candidate_is_array)
+        f->init(WTag(), dst);
+      else
+        f->init(WTag(), *dst);
     }
   };
 
-  // Has tag, is array
-  template <class F>
-  struct has_final_tag_function<F, /*is_array*/ true> {
-    KOKKOS_INLINE_FUNCTION static void enable_if(void (F::*)(WTag, ValueType*)
-                                                     const);
-
-    KOKKOS_INLINE_FUNCTION static void enable_if(void (F::*)(WTag const&,
-                                                             ValueType*) const);
-
-    KOKKOS_INLINE_FUNCTION static void enable_if(void (*)(WTag, ValueType*));
-
-    KOKKOS_INLINE_FUNCTION static void enable_if(void (*)(WTag const&,
-                                                          ValueType*));
-
-    KOKKOS_INLINE_FUNCTION static void final(F const* const f, ValueType* dst) {
-      f->final(WTag(), dst);
-    }
-  };
+  //----------------------------------------
 
-  template <class F = Functor, typename = void>
+  template <class F = Functor>
   struct DeduceFinalNoTag {
     enum : bool { value = false };
 
@@ -819,25 +484,33 @@ struct FunctorAnalysis {
     static void final(F const* const, ValueType*) {}
   };
 
-  template <class F>
-  struct DeduceFinalNoTag<
-      F, std::enable_if_t<is_reducer<F>::value ||
-                              (!is_reducer<F>::value && std::is_void_v<Tag>),
-                          decltype(has_final_no_tag_function<F>::enable_if(
-                              &F::final))>>
-      : public has_final_no_tag_function<F> {
+  template <has_final_no_tag_function<ref_type> F>
+    requires Kokkos::Reducer<F> || (!Kokkos::Reducer<F> && std::is_void_v<Tag>)
+  struct DeduceFinalNoTag<F> {
     enum : bool { value = true };
+
+    KOKKOS_INLINE_FUNCTION static void final(F const* const f, ValueType* dst) {
+      if constexpr (candidate_is_array)
+        f->final(dst);
+      else
+        f->final(*dst);
+    }
   };
 
-  template <class F = Functor, typename = void>
+  template <class F = Functor>
   struct DeduceFinal : public DeduceFinalNoTag<F> {};
 
-  template <class F>
-  struct DeduceFinal<F, std::enable_if_t<!is_reducer<F>::value,
-                                         decltype(has_final_tag_function<
-                                                  F>::enable_if(&F::final))>>
-      : public has_final_tag_function<F> {
+  template <has_final_tag_function<WTag, ref_type> F>
+    requires(!Kokkos::Reducer<F>)
+  struct DeduceFinal<F> {
     enum : bool { value = true };
+
+    KOKKOS_INLINE_FUNCTION static void final(F const* const f, ValueType* dst) {
+      if constexpr (candidate_is_array)
+        f->final(WTag(), dst);
+      else
+        f->final(WTag(), *dst);
+    }
   };
 
  public:
@@ -854,18 +527,6 @@ struct FunctorAnalysis {
    private:
     Functor m_functor;
 
-    template <bool IsArray>
-    KOKKOS_INLINE_FUNCTION constexpr std::enable_if_t<IsArray, int> len()
-        const noexcept {
-      return m_functor.value_count;
-    }
-
-    template <bool IsArray>
-    KOKKOS_INLINE_FUNCTION constexpr std::enable_if_t<!IsArray, int> len()
-        const noexcept {
-      return candidate_is_void ? 0 : 1;
-    }
-
    public:
     using reducer        = Reducer;
     using value_type     = std::remove_const_t<FunctorAnalysis::value_type>;
@@ -895,26 +556,24 @@ struct FunctorAnalysis {
       return StaticValueSize;
     }
 
-    template <bool is_array = candidate_is_array>
-    KOKKOS_INLINE_FUNCTION static std::enable_if_t<is_array, reference_type>
-    reference(ValueType* dst) noexcept {
-      return dst;
-    }
-
-    template <bool is_array = candidate_is_array>
-    KOKKOS_INLINE_FUNCTION static std::enable_if_t<!is_array, reference_type>
-    reference(ValueType* dst) noexcept {
-      return *dst;
+    KOKKOS_INLINE_FUNCTION static reference_type reference(
+        ValueType* dst) noexcept {
+      if constexpr (candidate_is_array)
+        return dst;
+      else
+        return *dst;
     }
 
     KOKKOS_INLINE_FUNCTION constexpr int length() const noexcept {
-      return Reducer::template len<candidate_is_array>();
+      if constexpr (candidate_is_array)
+        return m_functor.value_count;
+      else
+        return candidate_is_void ? 0 : 1;
     }
 
     KOKKOS_INLINE_FUNCTION
     void copy(ValueType* const dst, ValueType const* const src) const noexcept {
-      for (int i = 0; i < Reducer::template len<candidate_is_array>(); ++i)
-        dst[i] = src[i];
+      for (int i = 0; i < length(); ++i) dst[i] = src[i];
     }
 
     KOKKOS_INLINE_FUNCTION
diff --git a/lib/kokkos/core/src/impl/Kokkos_GraphImpl.hpp b/lib/kokkos/core/src/impl/Kokkos_GraphImpl.hpp
index 2b966523c06..a9e453435ea 100644
--- a/lib/kokkos/core/src/impl/Kokkos_GraphImpl.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_GraphImpl.hpp
@@ -10,14 +10,23 @@
 #include <Kokkos_Graph_fwd.hpp>
 
 #include <Kokkos_Concepts.hpp>  // is_execution_policy
-#include <Kokkos_PointerOwnership.hpp>
 #include <impl/Kokkos_GraphImpl_fwd.hpp>
 
+#include <concepts>
 #include <memory>  // std::make_shared
 
 namespace Kokkos {
 namespace Impl {
 
+template <Kokkos::ExecutionSpace Exec>
+using root_impl_t =
+    Kokkos::Impl::GraphNodeImpl<Exec, Kokkos::Experimental::GraphNodeRootTag,
+                                Kokkos::Experimental::TypeErasedTag>;
+
+template <typename T>
+constexpr bool is_graph_root_v =
+    std::same_as<T, Kokkos::Experimental::GraphNodeRootTag>;
+
 template <typename T>
 struct is_graph_capture<
     T, std::enable_if_t<
diff --git a/lib/kokkos/core/src/impl/Kokkos_GraphNodeImpl.hpp b/lib/kokkos/core/src/impl/Kokkos_GraphNodeImpl.hpp
index a7dada4a6a1..1cc2031afe2 100644
--- a/lib/kokkos/core/src/impl/Kokkos_GraphNodeImpl.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_GraphNodeImpl.hpp
@@ -79,6 +79,9 @@ struct GraphNodeImpl<ExecutionSpace, Kokkos::Experimental::TypeErasedTag,
   device_handle_t get_device_handle() const {
     return this->device_handle_storage_base_t::instance();
   }
+
+  virtual constexpr Experimental::GraphNodeKind get_node_kind()
+      const noexcept = 0;
 };
 
 // </editor-fold> end Fully type-erased GraphNodeImpl }}}1
@@ -151,7 +154,7 @@ struct GraphNodeImpl<ExecutionSpace, Kernel,
   GraphNodeImpl(GraphNodeImpl&&)                 = delete;
   GraphNodeImpl& operator=(GraphNodeImpl const&) = delete;
   GraphNodeImpl& operator=(GraphNodeImpl&&)      = delete;
-  ~GraphNodeImpl() override                      = default;
+  ~GraphNodeImpl() noexcept override             = default;
 
   // </editor-fold> end Rule of 6 for not copyable or movable }}}3
   //- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
@@ -167,6 +170,24 @@ struct GraphNodeImpl<ExecutionSpace, Kernel,
   Kernel const& get_kernel() const& { return m_kernel; }
   Kernel&& get_kernel() && = delete;
 
+  static constexpr Experimental::GraphNodeKind node_kind = []() {
+    if constexpr (is_graph_kernel_v<kernel_type>) {
+      return Experimental::GraphNodeKind::Kernel;
+    } else if constexpr (is_graph_root_v<kernel_type>) {
+      return Experimental::GraphNodeKind::Root;
+    } else if constexpr (is_graph_capture_v<kernel_type>) {
+      return Experimental::GraphNodeKind::Capture;
+    } else if constexpr (is_graph_then_host_v<kernel_type>) {
+      return Experimental::GraphNodeKind::Host;
+    } else {
+      return Experimental::GraphNodeKind::Aggregate;
+    }
+  }();
+
+  constexpr Experimental::GraphNodeKind get_node_kind() const noexcept final {
+    return node_kind;
+  }
+
   // </editor-fold> end member accessors }}}2
   //----------------------------------------------------------------------------
 };
@@ -190,11 +211,6 @@ struct GraphNodeImpl
   using backend_details_base_t =
       GraphNodeBackendDetailsBeforeTypeErasure<ExecutionSpace, Kernel,
                                                PredecessorRef>;
-  // The fully type-erased base type, for the destroy function
-  using type_erased_base_t =
-      GraphNodeImpl<ExecutionSpace, Kokkos::Experimental::TypeErasedTag,
-                    Kokkos::Experimental::TypeErasedTag>;
-
   using typename base_t::device_handle_t;
 
  public:
@@ -226,7 +242,7 @@ struct GraphNodeImpl
   GraphNodeImpl(GraphNodeImpl&&)                 = delete;
   GraphNodeImpl& operator=(GraphNodeImpl const&) = delete;
   GraphNodeImpl& operator=(GraphNodeImpl&&)      = delete;
-  ~GraphNodeImpl() override                      = default;
+  ~GraphNodeImpl() noexcept override             = default;
 
   // Normal kernel-and-predecessor or capture-and-predecessor constructor.
   template <class KernelDeduced, class PredecessorPtrDeduced, class Tag,
diff --git a/lib/kokkos/core/src/impl/Kokkos_Half_FloatingPointWrapper.hpp b/lib/kokkos/core/src/impl/Kokkos_Half_FloatingPointWrapper.hpp
index 2921957c56c..1ba6121a110 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Half_FloatingPointWrapper.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Half_FloatingPointWrapper.hpp
@@ -10,6 +10,17 @@
 #include <type_traits>
 #include <iosfwd>  // istream & ostream for extraction and insertion ops
 #include <string>
+#include <cstdint>
+
+#ifdef KOKKOS_ENABLE_CUDA
+#include <Cuda/Kokkos_Cuda_Half_Impl_Type.hpp>
+#endif
+#ifdef KOKKOS_ENABLE_HIP
+#include <HIP/Kokkos_HIP_Half_Impl_Type.hpp>
+#endif
+#ifdef KOKKOS_ENABLE_SYCL
+#include <SYCL/Kokkos_SYCL_Half_Impl_Type.hpp>
+#endif
 
 namespace Kokkos::Experimental::Impl {
 /// @brief templated struct for determining if half_t is an alias to float.
@@ -23,21 +34,7 @@ template <class T>
 struct is_bfloat16 : std::false_type {};
 }  // namespace Kokkos::Experimental::Impl
 
-#ifdef KOKKOS_IMPL_HALF_TYPE_DEFINED
-
-// KOKKOS_HALF_IS_FULL_TYPE_ON_ARCH: A macro to select which
-// floating_pointer_wrapper operator paths should be used. For CUDA, let the
-// compiler conditionally select when device ops are used. For SYCL, we have a
-// full half type on both host and device. For HIP, we have a full half type on
-// host and device only for ROCm 6.4 and later.
-#if defined(__CUDA_ARCH__) ||                                 \
-    (defined(KOKKOS_ENABLE_HIP) &&                            \
-     ((HIP_VERSION_MAJOR > 6 ||                               \
-       (HIP_VERSION_MAJOR == 6 && HIP_VERSION_MINOR >= 4)) || \
-      defined(__HIP_DEVICE_COMPILE__))) ||                    \
-    defined(KOKKOS_ENABLE_SYCL)
-#define KOKKOS_HALF_IS_FULL_TYPE_ON_ARCH
-#endif
+#if !KOKKOS_HALF_T_IS_FLOAT
 
 /************************* BEGIN forward declarations *************************/
 namespace Kokkos {
@@ -49,7 +46,7 @@ class floating_point_wrapper;
 
 // Declare half_t (binary16)
 using half_t = Kokkos::Experimental::Impl::floating_point_wrapper<
-    Kokkos::Impl::half_impl_t ::type>;
+    Kokkos::Impl::half_impl_t::type>;
 namespace Impl {
 template <>
 struct is_float16<half_t> : std::true_type {};
@@ -115,7 +112,7 @@ KOKKOS_INLINE_FUNCTION
         cast_from_half(half_t);
 
 // declare bhalf_t
-#ifdef KOKKOS_IMPL_BHALF_TYPE_DEFINED
+#if !KOKKOS_BHALF_T_IS_FLOAT
 using bhalf_t = Kokkos::Experimental::Impl::floating_point_wrapper<
     Kokkos::Impl ::bhalf_impl_t ::type>;
 namespace Impl {
@@ -181,27 +178,27 @@ template <class T>
 KOKKOS_INLINE_FUNCTION
     std::enable_if_t<std::is_same_v<T, unsigned long long>, T>
         cast_from_bhalf(bhalf_t);
-#endif  // KOKKOS_IMPL_BHALF_TYPE_DEFINED
+#endif
 
 template <class T>
 static KOKKOS_INLINE_FUNCTION Kokkos::Experimental::half_t cast_to_wrapper(
     T x, const Kokkos::Impl::half_impl_t::type&);
 
-#ifdef KOKKOS_IMPL_BHALF_TYPE_DEFINED
+#if !KOKKOS_BHALF_T_IS_FLOAT
 template <class T>
 static KOKKOS_INLINE_FUNCTION Kokkos::Experimental::bhalf_t cast_to_wrapper(
     T x, const Kokkos::Impl::bhalf_impl_t::type&);
-#endif  // KOKKOS_IMPL_BHALF_TYPE_DEFINED
+#endif
 
 template <class T>
 static KOKKOS_INLINE_FUNCTION T
 cast_from_wrapper(const Kokkos::Experimental::half_t& x);
 
-#ifdef KOKKOS_IMPL_BHALF_TYPE_DEFINED
+#if !KOKKOS_BHALF_T_IS_FLOAT
 template <class T>
 static KOKKOS_INLINE_FUNCTION T
 cast_from_wrapper(const Kokkos::Experimental::bhalf_t& x);
-#endif  // KOKKOS_IMPL_BHALF_TYPE_DEFINED
+#endif
 /************************** END forward declarations **************************/
 
 namespace Impl {
@@ -251,7 +248,7 @@ inline constexpr BitComparisonWrapper<FloatType> exponent_mask;
 template <typename FloatType>
 inline constexpr BitComparisonWrapper<FloatType> fraction_mask;
 
-#ifdef KOKKOS_IMPL_HALF_TYPE_DEFINED
+#if !KOKKOS_HALF_T_IS_FLOAT
 template <>
 inline constexpr BitComparisonWrapper<Kokkos::Experimental::half_t>
     exponent_mask<Kokkos::Experimental::half_t>{0b0'11111'0000000000};
@@ -260,7 +257,7 @@ inline constexpr BitComparisonWrapper<Kokkos::Experimental::half_t>
     fraction_mask<Kokkos::Experimental::half_t>{0b0'00000'1111111111};
 #endif
 
-#ifdef KOKKOS_IMPL_BHALF_TYPE_DEFINED
+#if !KOKKOS_BHALF_T_IS_FLOAT
 template <>
 inline constexpr BitComparisonWrapper<Kokkos::Experimental::bhalf_t>
     exponent_mask<Kokkos::Experimental::bhalf_t>{0b0'11111111'0000000};
@@ -889,13 +886,13 @@ static KOKKOS_INLINE_FUNCTION Kokkos::Experimental::half_t cast_to_wrapper(
   return Kokkos::Experimental::cast_to_half(x);
 }
 
-#ifdef KOKKOS_IMPL_BHALF_TYPE_DEFINED
+#if !KOKKOS_BHALF_T_IS_FLOAT
 template <class T>
 static KOKKOS_INLINE_FUNCTION Kokkos::Experimental::bhalf_t cast_to_wrapper(
     T x, const Kokkos::Impl::bhalf_impl_t::type&) {
   return Kokkos::Experimental::cast_to_bhalf(x);
 }
-#endif  // KOKKOS_IMPL_BHALF_TYPE_DEFINED
+#endif
 
 template <class T>
 static KOKKOS_INLINE_FUNCTION T
@@ -903,24 +900,22 @@ cast_from_wrapper(const Kokkos::Experimental::half_t& x) {
   return Kokkos::Experimental::cast_from_half<T>(x);
 }
 
-#ifdef KOKKOS_IMPL_BHALF_TYPE_DEFINED
+#if !KOKKOS_BHALF_T_IS_FLOAT
 template <class T>
 static KOKKOS_INLINE_FUNCTION T
 cast_from_wrapper(const Kokkos::Experimental::bhalf_t& x) {
   return Kokkos::Experimental::cast_from_bhalf<T>(x);
 }
-#endif  // KOKKOS_IMPL_BHALF_TYPE_DEFINED
+#endif
 
 }  // namespace Experimental
 }  // namespace Kokkos
 
-#endif  // KOKKOS_IMPL_HALF_TYPE_DEFINED
+#endif
 
 // If none of the above actually did anything and defined a half precision type
 // define a fallback implementation here using float
-#ifndef KOKKOS_IMPL_HALF_TYPE_DEFINED
-#define KOKKOS_IMPL_HALF_TYPE_DEFINED
-#define KOKKOS_HALF_T_IS_FLOAT true
+#if KOKKOS_HALF_T_IS_FLOAT
 namespace Kokkos {
 namespace Impl {
 struct half_impl_t {
@@ -973,14 +968,9 @@ cast_from_half(half_t val) {
 
 }  // namespace Experimental
 }  // namespace Kokkos
+#endif
 
-#else
-#define KOKKOS_HALF_T_IS_FLOAT false
-#endif  // KOKKOS_IMPL_HALF_TYPE_DEFINED
-
-#ifndef KOKKOS_IMPL_BHALF_TYPE_DEFINED
-#define KOKKOS_IMPL_BHALF_TYPE_DEFINED
-#define KOKKOS_BHALF_T_IS_FLOAT true
+#if KOKKOS_BHALF_T_IS_FLOAT
 namespace Kokkos {
 namespace Impl {
 struct bhalf_impl_t {
@@ -1031,8 +1021,6 @@ cast_from_bhalf(bhalf_t val) {
 }
 }  // namespace Experimental
 }  // namespace Kokkos
-#else
-#define KOKKOS_BHALF_T_IS_FLOAT false
-#endif  // KOKKOS_IMPL_BHALF_TYPE_DEFINED
+#endif
 
 #endif  // KOKKOS_HALF_FLOATING_POINT_WRAPPER_HPP_
diff --git a/lib/kokkos/core/src/impl/Kokkos_Half_MathematicalFunctions.hpp b/lib/kokkos/core/src/impl/Kokkos_Half_MathematicalFunctions.hpp
index 73d28dd1bbf..2154ba5f640 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Half_MathematicalFunctions.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Half_MathematicalFunctions.hpp
@@ -28,14 +28,14 @@
 // clang-format off
 namespace Kokkos {
 // BEGIN macro definitions
-#if defined(KOKKOS_HALF_T_IS_FLOAT) && !KOKKOS_HALF_T_IS_FLOAT
+#if !KOKKOS_HALF_T_IS_FLOAT
   #define KOKKOS_IMPL_MATH_H_FUNC_WRAPPER(MACRO, FUNC, /*MAYBE_RET*/...) \
     MACRO(FUNC, Kokkos::Experimental::half_t __VA_OPT__(,) __VA_ARGS__)
 #else
   #define KOKKOS_IMPL_MATH_H_FUNC_WRAPPER(MACRO, FUNC, ...)
 #endif
 
-#if defined(KOKKOS_BHALF_T_IS_FLOAT) && !KOKKOS_BHALF_T_IS_FLOAT
+#if !KOKKOS_BHALF_T_IS_FLOAT
   #define KOKKOS_IMPL_MATH_B_FUNC_WRAPPER(MACRO, FUNC, /*MAYBE_RET*/...) \
     MACRO(FUNC, Kokkos::Experimental::bhalf_t __VA_OPT__(,) __VA_ARGS__)
 #else
@@ -266,7 +266,7 @@ KOKKOS_IMPL_MATH_HALF_FUNC_WRAPPER(KOKKOS_IMPL_MATH_BINARY_FUNCTION_HALF, copysi
 // Classification and comparison functions
 // fpclassify
 
-#if defined(KOKKOS_HALF_T_IS_FLOAT) && !KOKKOS_HALF_T_IS_FLOAT
+#if !KOKKOS_HALF_T_IS_FLOAT
 namespace Impl {
 template <bool fallback = true>
 KOKKOS_INLINE_FUNCTION bool impl_isfinite(Kokkos::Experimental::half_t x) {
@@ -283,7 +283,7 @@ KOKKOS_INLINE_FUNCTION bool isfinite(Kokkos::Experimental::half_t x) {
 }
 #endif
 
-#if defined(KOKKOS_BHALF_T_IS_FLOAT) && !KOKKOS_BHALF_T_IS_FLOAT
+#if !KOKKOS_BHALF_T_IS_FLOAT
 namespace Impl {
 template <bool fallback = true>
 KOKKOS_INLINE_FUNCTION bool impl_isfinite(Kokkos::Experimental::bhalf_t x) {
@@ -300,7 +300,7 @@ KOKKOS_INLINE_FUNCTION bool isfinite(Kokkos::Experimental::bhalf_t x) {
 }
 #endif
 
-#if defined(KOKKOS_HALF_T_IS_FLOAT) && !KOKKOS_HALF_T_IS_FLOAT
+#if !KOKKOS_HALF_T_IS_FLOAT
 namespace Impl {
 template <bool fallback = true>
 KOKKOS_INLINE_FUNCTION bool impl_isinf(Kokkos::Experimental::half_t x) {
@@ -320,7 +320,7 @@ KOKKOS_INLINE_FUNCTION bool isinf(Kokkos::Experimental::half_t x) {
 }
 #endif
 
-#if defined(KOKKOS_BHALF_T_IS_FLOAT) && !KOKKOS_BHALF_T_IS_FLOAT
+#if !KOKKOS_BHALF_T_IS_FLOAT
 namespace Impl {
 template <bool fallback = true>
 KOKKOS_INLINE_FUNCTION bool impl_isinf(Kokkos::Experimental::bhalf_t x) {
@@ -340,7 +340,7 @@ KOKKOS_INLINE_FUNCTION bool isinf(Kokkos::Experimental::bhalf_t x) {
 }
 #endif
 
-#if defined(KOKKOS_HALF_T_IS_FLOAT) && !KOKKOS_HALF_T_IS_FLOAT
+#if !KOKKOS_HALF_T_IS_FLOAT
 namespace Impl {
 template <bool fallback = true>
 KOKKOS_INLINE_FUNCTION bool impl_isnan(Kokkos::Experimental::half_t x) {
@@ -360,7 +360,7 @@ KOKKOS_INLINE_FUNCTION bool isnan(Kokkos::Experimental::half_t x) {
 }
 #endif
 
-#if defined(KOKKOS_BHALF_T_IS_FLOAT) && !KOKKOS_BHALF_T_IS_FLOAT
+#if !KOKKOS_BHALF_T_IS_FLOAT
 namespace Impl {
 template <bool fallback = true>
 KOKKOS_INLINE_FUNCTION bool impl_isnan(Kokkos::Experimental::bhalf_t x) {
@@ -393,7 +393,7 @@ KOKKOS_INLINE_FUNCTION fp16_t nextafter_half_helper(fp16_t from, fp16_t to) {
 
    // Handle Nans
    if (isnan(from) || isnan(to)) {
-     return Kokkos::Experimental::quiet_NaN<fp16_t>::value;
+     return Kokkos::quiet_NaN<fp16_t>::value;
    }
 
    // Handle equality
@@ -448,14 +448,14 @@ KOKKOS_INLINE_FUNCTION fp16_t nextafter_half_helper(fp16_t from, fp16_t to) {
 }
 } // namespace Impl
 
-#if defined(KOKKOS_HALF_T_IS_FLOAT) && !KOKKOS_HALF_T_IS_FLOAT
+#if !KOKKOS_HALF_T_IS_FLOAT
 KOKKOS_INLINE_FUNCTION Kokkos::Experimental::half_t nextafter(Kokkos::Experimental::half_t from,
                                                               Kokkos::Experimental::half_t to) {
   return Impl::nextafter_half_helper(from, to);
 }
 #endif
 
-#if defined(KOKKOS_BHALF_T_IS_FLOAT) && !KOKKOS_BHALF_T_IS_FLOAT
+#if !KOKKOS_BHALF_T_IS_FLOAT
 KOKKOS_INLINE_FUNCTION Kokkos::Experimental::bhalf_t nextafter(Kokkos::Experimental::bhalf_t from,
                                                                Kokkos::Experimental::bhalf_t to) {
   return Impl::nextafter_half_helper(from, to);
@@ -463,7 +463,7 @@ KOKKOS_INLINE_FUNCTION Kokkos::Experimental::bhalf_t nextafter(Kokkos::Experimen
 #endif
 #endif  // !(defined(KOKKOS_ENABLE_CUDA) && defined(KOKKOS_COMPILER_MSVC))
 
-#if defined(KOKKOS_HALF_T_IS_FLOAT) && !KOKKOS_HALF_T_IS_FLOAT
+#if !KOKKOS_HALF_T_IS_FLOAT
 KOKKOS_INLINE_FUNCTION bool isnormal(Kokkos::Experimental::half_t x) {
 #if defined(KOKKOS_ENABLE_HIP)
     // FIXME_HIP
@@ -471,12 +471,12 @@ KOKKOS_INLINE_FUNCTION bool isnormal(Kokkos::Experimental::half_t x) {
     if (x != x) { return false; }
 #endif
     auto abs = Kokkos::abs(x);
-    return (abs >= Kokkos::Experimental::norm_min_v<Kokkos::Experimental::half_t>)&&(
-      abs <= Kokkos::Experimental::finite_max_v<Kokkos::Experimental::half_t>);
+    return (abs >= Kokkos::norm_min_v<Kokkos::Experimental::half_t>) &&
+           (abs <= Kokkos::finite_max_v<Kokkos::Experimental::half_t>);
 }
 #endif
 
-#if defined(KOKKOS_BHALF_T_IS_FLOAT) && !KOKKOS_BHALF_T_IS_FLOAT
+#if !KOKKOS_BHALF_T_IS_FLOAT
 KOKKOS_INLINE_FUNCTION bool isnormal(Kokkos::Experimental::bhalf_t x) {
 #if defined(KOKKOS_ENABLE_HIP)
     // FIXME_HIP
@@ -484,8 +484,8 @@ KOKKOS_INLINE_FUNCTION bool isnormal(Kokkos::Experimental::bhalf_t x) {
     if (x != x) { return false; }
 #endif
     auto abs = Kokkos::abs(x);
-    return (abs >= Kokkos::Experimental::norm_min_v<Kokkos::Experimental::bhalf_t>)&&(
-      abs <= Kokkos::Experimental::finite_max_v<Kokkos::Experimental::bhalf_t>);
+    return (abs >= Kokkos::norm_min_v<Kokkos::Experimental::bhalf_t>) &&
+           (abs <= Kokkos::finite_max_v<Kokkos::Experimental::bhalf_t>);
 }
 #endif
 
@@ -495,32 +495,32 @@ KOKKOS_INLINE_FUNCTION bool isnormal(Kokkos::Experimental::bhalf_t x) {
       return FP_NAN;                                                       \
     } else if (x == 0) {                                                   \
       return FP_ZERO;                                                      \
-    } else if (Kokkos::abs(x) < Kokkos::Experimental::norm_min_v<TYPE>) {  \
+    } else if (Kokkos::abs(x) < Kokkos::norm_min_v<TYPE>) {  \
       return FP_SUBNORMAL;                                                 \
-    } else if (Kokkos::abs(x) == Kokkos::Experimental::infinity_v<TYPE>) { \
+    } else if (Kokkos::abs(x) == Kokkos::infinity_v<TYPE>) { \
       return FP_INFINITE;                                                  \
     } else {                                                               \
       return FP_NORMAL;                                                    \
     }                                                                      \
   }
 
-#if defined(KOKKOS_HALF_T_IS_FLOAT) && !KOKKOS_HALF_T_IS_FLOAT
+#if !KOKKOS_HALF_T_IS_FLOAT
 KOKKOS_IMPL_HALF_MATH_FPCLASSIFY(Kokkos::Experimental::half_t)
 #endif
 
-#if defined(KOKKOS_BHALF_T_IS_FLOAT) && !KOKKOS_BHALF_T_IS_FLOAT
+#if !KOKKOS_BHALF_T_IS_FLOAT
 KOKKOS_IMPL_HALF_MATH_FPCLASSIFY(Kokkos::Experimental::bhalf_t)
 #endif
 
 #undef KOKKOS_IMPL_HALF_MATH_FPCLASSIFY
 
-#if defined(KOKKOS_HALF_T_IS_FLOAT) && !KOKKOS_HALF_T_IS_FLOAT
+#if !KOKKOS_HALF_T_IS_FLOAT
 KOKKOS_INLINE_FUNCTION bool signbit(Kokkos::Experimental::half_t x) {
   constexpr std::uint16_t sign_mask = 1u<<15;
   return (Kokkos::bit_cast<std::uint16_t>(x) & sign_mask) != 0;
 }
 #endif
-#if defined(KOKKOS_BHALF_T_IS_FLOAT) && !KOKKOS_BHALF_T_IS_FLOAT
+#if !KOKKOS_BHALF_T_IS_FLOAT
 KOKKOS_INLINE_FUNCTION bool signbit(Kokkos::Experimental::bhalf_t x) {
   constexpr std::uint16_t sign_mask = 1u<<15;
   return (Kokkos::bit_cast<std::uint16_t>(x) & sign_mask) != 0;
diff --git a/lib/kokkos/core/src/impl/Kokkos_Half_NumericTraits.hpp b/lib/kokkos/core/src/impl/Kokkos_Half_NumericTraits.hpp
index fce775d3c6e..d1b7efd5923 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Half_NumericTraits.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Half_NumericTraits.hpp
@@ -47,7 +47,7 @@
 //           2**15 * (1 + 0.9990234375) =
 //           65504.0
 //
-#if defined(KOKKOS_HALF_T_IS_FLOAT) && !KOKKOS_HALF_T_IS_FLOAT
+#if !KOKKOS_HALF_T_IS_FLOAT
 /// \brief: Infinity
 ///
 /// Binary16 encoding:
@@ -56,7 +56,7 @@
 /// bit index:   15 14 13 12 11 10 9 8 7 6 5 4 3 2 1 0
 ///
 template <>
-struct Kokkos::Experimental::Impl::infinity_helper<Kokkos::Experimental::half_t> {
+struct Kokkos::Impl::infinity_helper<Kokkos::Experimental::half_t> {
   static constexpr Kokkos::Experimental::half_t::bit_comparison_type value{0b0'11111'0000000000};
 };
 
@@ -72,7 +72,7 @@ struct Kokkos::Experimental::Impl::infinity_helper<Kokkos::Experimental::half_t>
 /// and in base10: -1 * 2**(2**4 + 2**3 + 2**2 + 2**1 - 15) * (1 + 2**-10 + 2**-9 + 2**-8 + 2**-7 + 2**-6 + 2**-5 + 2**-4 + 2**-3 + 2**-2 + 2**-1)
 ///              = -2**15 * (1 + (2**10 - 1) / 2**10)
 template <>
-struct Kokkos::Experimental::Impl::finite_min_helper<
+struct Kokkos::Impl::finite_min_helper<
     Kokkos::Experimental::half_t> {
   static constexpr Kokkos::Experimental::half_t::bit_comparison_type value{0b1'11110'1111111111}; // -65504
 };
@@ -89,7 +89,7 @@ struct Kokkos::Experimental::Impl::finite_min_helper<
 /// and in base10: 1 * 2**(2**4 + 2**3 + 2**2 + 2**1 - 15) * (1 + 2**-10 + 2**-9 + 2**-8 + 2**-7 + 2**-6 + 2**-5 + 2**-4 + 2**-3 + 2**-2 + 2**-1)
 ///              = 2**15 * (1 + (2**10 - 1) / 2**10)
 template <>
-struct Kokkos::Experimental::Impl::finite_max_helper<
+struct Kokkos::Impl::finite_max_helper<
     Kokkos::Experimental::half_t> {
   static constexpr Kokkos::Experimental::half_t::bit_comparison_type value{0b0'11110'1111111111}; // +65504
 };
@@ -108,7 +108,7 @@ struct Kokkos::Experimental::Impl::finite_max_helper<
 ///
 /// Lastly, 1 - 1.0009765625 = 0.0009765625.
 template <>
-struct Kokkos::Experimental::Impl::epsilon_helper<
+struct Kokkos::Impl::epsilon_helper<
     Kokkos::Experimental::half_t> {
   static constexpr Kokkos::Experimental::half_t::bit_comparison_type value{0b0'00101'0000000000}; // 0.0009765625
 };
@@ -119,7 +119,7 @@ struct Kokkos::Experimental::Impl::epsilon_helper<
 ///
 /// Reference: https://docs.oracle.com/cd/E19957-01/806-3568/ncg_goldberg.html#689
 template <>
-struct Kokkos::Experimental::Impl::round_error_helper<
+struct Kokkos::Impl::round_error_helper<
     Kokkos::Experimental::half_t> {
   static constexpr Kokkos::Experimental::half_t::bit_comparison_type value{0b0'01110'0000000000}; // 0.5
 };
@@ -137,7 +137,7 @@ struct Kokkos::Experimental::Impl::round_error_helper<
 /// and in base10: 1 * 2**(2**0 - 15) * (1)
 ///                = 2**-14
 template <>
-struct Kokkos::Experimental::Impl::norm_min_helper<
+struct Kokkos::Impl::norm_min_helper<
     Kokkos::Experimental::half_t> {
   static constexpr Kokkos::Experimental::half_t::bit_comparison_type value{0b0'00001'0000000000}; // 0.00006103515625
 };
@@ -151,7 +151,7 @@ struct Kokkos::Experimental::Impl::norm_min_helper<
 ///
 /// and in base10: 2**-24 = 5.96046e-08
 template <>
-struct Kokkos::Experimental::Impl::denorm_min_helper<
+struct Kokkos::Impl::denorm_min_helper<
     Kokkos::Experimental::half_t> {
   static constexpr Kokkos::Experimental::half_t::bit_comparison_type value{0b0'00000'0000000001};
 };
@@ -165,7 +165,7 @@ struct Kokkos::Experimental::Impl::denorm_min_helper<
 ///             [0  1  1  1  1  1  1 0 0 0 0 0 0 0 0 0]
 /// bit index:   15 14 13 12 11 10 9 8 7 6 5 4 3 2 1 0
 template <>
-struct Kokkos::Experimental::Impl::quiet_NaN_helper<
+struct Kokkos::Impl::quiet_NaN_helper<
     Kokkos::Experimental::half_t> {
   static constexpr Kokkos::Experimental::half_t::bit_comparison_type value{0b0'11111'1000000000};
 };
@@ -179,7 +179,7 @@ struct Kokkos::Experimental::Impl::quiet_NaN_helper<
 ///             [0  1  1  1  1  1  0 1 0 0 0 0 0 0 0 0]
 /// bit index:   15 14 13 12 11 10 9 8 7 6 5 4 3 2 1 0
 template <>
-struct Kokkos::Experimental::Impl::signaling_NaN_helper<
+struct Kokkos::Impl::signaling_NaN_helper<
     Kokkos::Experimental::half_t> {
   static constexpr Kokkos::Experimental::half_t::bit_comparison_type value{0b0'11111'0100000000};
 };
@@ -191,7 +191,7 @@ struct Kokkos::Experimental::Impl::signaling_NaN_helper<
 ///
 /// In binary16, we have 10 fractional bits plus the implicit leading 1.
 template <>
-struct Kokkos::Experimental::Impl::digits_helper<Kokkos::Experimental::half_t> {
+struct Kokkos::Impl::digits_helper<Kokkos::Experimental::half_t> {
   static constexpr int value = 11;
 };
 
@@ -203,7 +203,7 @@ struct Kokkos::Experimental::Impl::digits_helper<Kokkos::Experimental::half_t> {
 ///
 /// This is: floor(11 - 1 * log10(2))
 template <>
-struct Kokkos::Experimental::Impl::digits10_helper<
+struct Kokkos::Impl::digits10_helper<
     Kokkos::Experimental::half_t> {
   static constexpr int value = 3;
 };
@@ -212,7 +212,7 @@ struct Kokkos::Experimental::Impl::digits10_helper<
 ///
 /// Stdc defined this as the value of the base, or radix, of the exponent representation.
 template <>
-struct Kokkos::Experimental::Impl::radix_helper<Kokkos::Experimental::half_t> {
+struct Kokkos::Impl::radix_helper<Kokkos::Experimental::half_t> {
   static constexpr int value = 2;
 };
 
@@ -232,7 +232,7 @@ struct Kokkos::Experimental::Impl::radix_helper<Kokkos::Experimental::half_t> {
 ///
 /// with a bias of one from (C11 5.2.4.2.2), gives -13;
 template <>
-struct Kokkos::Experimental::Impl::min_exponent_helper<
+struct Kokkos::Impl::min_exponent_helper<
     Kokkos::Experimental::half_t> {
   static constexpr int value = -13;
 };
@@ -250,7 +250,7 @@ struct Kokkos::Experimental::Impl::min_exponent_helper<
 ///
 /// with a bias of one from (C11 5.2.4.2.2), gives 16;
 template <>
-struct Kokkos::Experimental::Impl::max_exponent_helper<
+struct Kokkos::Impl::max_exponent_helper<
     Kokkos::Experimental::half_t> {
   static constexpr int value = 16;
 };
@@ -258,7 +258,7 @@ struct Kokkos::Experimental::Impl::max_exponent_helper<
 ////////////// END HALF_T (binary16) limits //////////////
 
 ////////////// BEGIN BHALF_T (bfloat16) limits //////////////
-#if defined(KOKKOS_BHALF_T_IS_FLOAT) && !KOKKOS_BHALF_T_IS_FLOAT
+#if !KOKKOS_BHALF_T_IS_FLOAT
 /// \brief: Infinity
 ///
 /// Bfloat16 encoding:
@@ -267,86 +267,86 @@ struct Kokkos::Experimental::Impl::max_exponent_helper<
 /// bit index:   15 14 13 12 11 10 9 8 7 6 5 4 3 2 1 0
 ///
 template <>
-struct Kokkos::Experimental::Impl::infinity_helper<Kokkos::Experimental::bhalf_t> {
+struct Kokkos::Impl::infinity_helper<Kokkos::Experimental::bhalf_t> {
   static constexpr Kokkos::Experimental::bhalf_t::bit_comparison_type value{0b0'11111111'0000000};
 };
 
 // Minimum normalized number
 template <>
-struct Kokkos::Experimental::Impl::finite_min_helper<
+struct Kokkos::Impl::finite_min_helper<
     Kokkos::Experimental::bhalf_t> {
   static constexpr Kokkos::Experimental::bhalf_t::bit_comparison_type value{0b1'11111110'1111111}; // -3.38953139e38
 };
 // Maximum normalized number
 template <>
-struct Kokkos::Experimental::Impl::finite_max_helper<
+struct Kokkos::Impl::finite_max_helper<
     Kokkos::Experimental::bhalf_t> {
   static constexpr Kokkos::Experimental::bhalf_t::bit_comparison_type value{0b0'11111110'1111111}; // +3.38953139e3
 };
 // 1/2^7
 template <>
-struct Kokkos::Experimental::Impl::epsilon_helper<
+struct Kokkos::Impl::epsilon_helper<
     Kokkos::Experimental::bhalf_t> {
   static constexpr Kokkos::Experimental::bhalf_t::bit_comparison_type value{0b0'01111000'0000000}; // 0.0078125
 };
 template <>
-struct Kokkos::Experimental::Impl::round_error_helper<
+struct Kokkos::Impl::round_error_helper<
     Kokkos::Experimental::bhalf_t> {
   static constexpr Kokkos::Experimental::bhalf_t::bit_comparison_type value{0b0'01111110'0000000}; // 0.5
 };
 // Minimum normalized positive bhalf number
 template <>
-struct Kokkos::Experimental::Impl::norm_min_helper<
+struct Kokkos::Impl::norm_min_helper<
     Kokkos::Experimental::bhalf_t> {
   static constexpr Kokkos::Experimental::bhalf_t::bit_comparison_type value{0b0'00000001'0000000}; // 1.175494351e-38
 };
 /// Smallest positive non-zero bhalf
 template <>
-struct Kokkos::Experimental::Impl::denorm_min_helper<
+struct Kokkos::Impl::denorm_min_helper<
     Kokkos::Experimental::bhalf_t> {
   static constexpr Kokkos::Experimental::bhalf_t::bit_comparison_type value{0b0'00000000'0000001}; // 2^(-133)=9.18355e-41
 };
 // Quiet not a bhalf number
 template <>
-struct Kokkos::Experimental::Impl::quiet_NaN_helper<
+struct Kokkos::Impl::quiet_NaN_helper<
     Kokkos::Experimental::bhalf_t> {
   static constexpr Kokkos::Experimental::bhalf_t::bit_comparison_type value{0b0'11111111'1000000};
 };
 // Signaling not a bhalf number
 template <>
-struct Kokkos::Experimental::Impl::signaling_NaN_helper<
+struct Kokkos::Impl::signaling_NaN_helper<
     Kokkos::Experimental::bhalf_t> {
   static constexpr Kokkos::Experimental::bhalf_t::bit_comparison_type value{0b0'11111111'0100000};
 };
 // Number of digits in the matissa that can be represented
 // without losing precision.
 template <>
-struct Kokkos::Experimental::Impl::digits_helper<
+struct Kokkos::Impl::digits_helper<
     Kokkos::Experimental::bhalf_t> {
   static constexpr int value = 2;
 };
 // 7 - 1 * log10(2)
 template <>
-struct Kokkos::Experimental::Impl::digits10_helper<
+struct Kokkos::Impl::digits10_helper<
     Kokkos::Experimental::bhalf_t> {
   static constexpr int value = 1;
 };
 // Value of the base of the exponent representation.
 template <>
-struct Kokkos::Experimental::Impl::radix_helper<Kokkos::Experimental::bhalf_t> {
+struct Kokkos::Impl::radix_helper<Kokkos::Experimental::bhalf_t> {
   static constexpr int value = 2;
 };
 // This is the smallest possible exponent value
 // with a bias of one (C11 5.2.4.2.2).
 template <>
-struct Kokkos::Experimental::Impl::min_exponent_helper<
+struct Kokkos::Impl::min_exponent_helper<
     Kokkos::Experimental::bhalf_t> {
   static constexpr int value = -125;
 };
 // This is the largest possible exponent value
 // with a bias of one (C11 5.2.4.2.2).
 template <>
-struct Kokkos::Experimental::Impl::max_exponent_helper<
+struct Kokkos::Impl::max_exponent_helper<
     Kokkos::Experimental::bhalf_t> {
   static constexpr int value = 128;
 };
diff --git a/lib/kokkos/core/src/impl/Kokkos_Half_ReductionIdentity.hpp b/lib/kokkos/core/src/impl/Kokkos_Half_ReductionIdentity.hpp
index 85d76980de2..1e311d43edc 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Half_ReductionIdentity.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Half_ReductionIdentity.hpp
@@ -6,7 +6,7 @@
 
 #include <Kokkos_ReductionIdentity.hpp>
 
-#if defined(KOKKOS_HALF_T_IS_FLOAT) && !KOKKOS_HALF_T_IS_FLOAT
+#if !KOKKOS_HALF_T_IS_FLOAT
 template <>
 struct Kokkos::reduction_identity<Kokkos::Experimental::half_t> {
   KOKKOS_FUNCTION static Experimental::half_t sum() noexcept { return 0; }
@@ -30,7 +30,7 @@ struct Kokkos::reduction_identity<Kokkos::Experimental::half_t> {
 };
 #endif
 
-#if defined(KOKKOS_BHALF_T_IS_FLOAT) && !KOKKOS_BHALF_T_IS_FLOAT
+#if !KOKKOS_BHALF_T_IS_FLOAT
 template <>
 struct Kokkos::reduction_identity<Kokkos::Experimental::bhalf_t> {
   KOKKOS_FUNCTION static Experimental::bhalf_t sum() noexcept { return 0; }
diff --git a/lib/kokkos/core/src/impl/Kokkos_HostSpace.cpp b/lib/kokkos/core/src/impl/Kokkos_HostSpace.cpp
index cb1ed19576b..268ce70de87 100644
--- a/lib/kokkos/core/src/impl/Kokkos_HostSpace.cpp
+++ b/lib/kokkos/core/src/impl/Kokkos_HostSpace.cpp
@@ -74,7 +74,8 @@ void HostSpace::deallocate(void *const arg_alloc_ptr,
 void HostSpace::deallocate(const char *arg_label, void *const arg_alloc_ptr,
                            const size_t arg_alloc_size,
                            const size_t arg_logical_size) const {
-  if (arg_alloc_ptr) Kokkos::fence("HostSpace::impl_deallocate before free");
+  if (arg_alloc_ptr)
+    Kokkos::fence("Kokkos::HostSpace::impl_deallocate before free");
   impl_deallocate(arg_label, arg_alloc_ptr, arg_alloc_size, arg_logical_size);
 }
 void HostSpace::impl_deallocate(
diff --git a/lib/kokkos/core/src/impl/Kokkos_HostSpace_deepcopy.cpp b/lib/kokkos/core/src/impl/Kokkos_HostSpace_deepcopy.cpp
index b05ad22ae89..105eaaa2e41 100644
--- a/lib/kokkos/core/src/impl/Kokkos_HostSpace_deepcopy.cpp
+++ b/lib/kokkos/core/src/impl/Kokkos_HostSpace_deepcopy.cpp
@@ -13,7 +13,7 @@ namespace Kokkos {
 namespace Impl {
 
 void hostspace_fence(const DefaultHostExecutionSpace& exec) {
-  exec.fence("HostSpace fence");
+  exec.fence("Kokkos::HostSpace fence");
 }
 
 void hostspace_parallel_deepcopy(void* dst, const void* src, ptrdiff_t n) {
diff --git a/lib/kokkos/core/src/impl/Kokkos_HostThreadTeam.hpp b/lib/kokkos/core/src/impl/Kokkos_HostThreadTeam.hpp
index b27d654a1f0..f38fecb5d22 100644
--- a/lib/kokkos/core/src/impl/Kokkos_HostThreadTeam.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_HostThreadTeam.hpp
@@ -93,15 +93,7 @@ class HostThreadTeamData {
 
  public:
   inline bool team_rendezvous() const noexcept {
-#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4
-    // FIXME_OPENMP The tasking framework creates an instance with
-    // m_team_scratch == nullptr and m_team_rendezvous != 0:
-    int* ptr = m_team_scratch == nullptr
-                   ? nullptr
-                   : reinterpret_cast<int*>(m_team_scratch + m_team_rendezvous);
-#else
     int* ptr = reinterpret_cast<int*>(m_team_scratch + m_team_rendezvous);
-#endif
     HostBarrier::split_arrive(ptr, m_team_size, m_team_rendezvous_step);
     if (m_team_rank != 0) {
       HostBarrier::wait(ptr, m_team_size, m_team_rendezvous_step);
@@ -126,16 +118,8 @@ class HostThreadTeamData {
 
   inline void team_rendezvous_release() const noexcept {
     HostBarrier::split_release(
-#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4
-        // FIXME_OPENMP The tasking framework creates an instance with
-        // m_team_scratch == nullptr and m_team_rendezvous != 0:
-        (m_team_scratch == nullptr)
-            ? nullptr
-            : reinterpret_cast<int*>(m_team_scratch + m_team_rendezvous),
-#else
-        reinterpret_cast<int*>(m_team_scratch + m_team_rendezvous),
-#endif
-        m_team_size, m_team_rendezvous_step);
+        reinterpret_cast<int*>(m_team_scratch + m_team_rendezvous), m_team_size,
+        m_team_rendezvous_step);
   }
 
   inline int pool_rendezvous() const noexcept {
@@ -274,11 +258,6 @@ class HostThreadTeamData {
   }
 
   int64_t* team_shared() const noexcept {
-#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4
-    // FIXME_OPENMP The tasking framework creates an instance with
-    // m_team_scratch == nullptr and m_team_shared != 0
-    if (m_team_scratch == nullptr) return nullptr;
-#endif
     return m_team_scratch + m_team_shared;
   }
 
@@ -409,21 +388,10 @@ class HostThreadTeamMember {
 
  public:
   constexpr HostThreadTeamMember(HostThreadTeamData& arg_data) noexcept
-      : m_scratch(
-            arg_data.team_shared(),
-#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4
-            // FIXME_OPENMP The tasking framework creates an instance with
-            // m_team_scratch == nullptr and m_team_shared != 0:
-            (arg_data.team_shared() == nullptr) ? 0
-                                                : arg_data.team_shared_bytes()
-#else
-            arg_data.team_shared_bytes()
-#endif
-                ),
+      : m_scratch(arg_data.team_shared(), arg_data.team_shared_bytes()),
         m_data(arg_data),
         m_league_rank(arg_data.m_league_rank),
-        m_league_size(arg_data.m_league_size) {
-  }
+        m_league_size(arg_data.m_league_size) {}
 
   constexpr HostThreadTeamMember(HostThreadTeamData& arg_data,
                                  int const arg_league_rank,
@@ -678,6 +646,7 @@ class HostThreadTeamMember {
     KOKKOS_IF_ON_DEVICE(((void)value; (void)global;
                          Kokkos::abort("HostThreadTeamMember team_scan\n");
                          return T();))
+    KOKKOS_IMPL_UNREACHABLE();
   }
 };
 
diff --git a/lib/kokkos/core/src/impl/Kokkos_Profiling.cpp b/lib/kokkos/core/src/impl/Kokkos_Profiling.cpp
index 53d1fbfb2f5..b14c4a6b4cc 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Profiling.cpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Profiling.cpp
@@ -29,7 +29,6 @@
 #include <unordered_set>
 #include <vector>
 #include <sstream>
-#include <iostream>
 
 namespace {
 void warn_cmd_line_arg_ignored_when_kokkos_tools_disabled(char const* arg) {
@@ -261,6 +260,7 @@ bool eventSetsEqual(const EventSet& l, const EventSet& r) {
          l.request_output_values == r.request_output_values &&
          l.declare_optimization_goal == r.declare_optimization_goal;
 }
+
 enum class MayRequireGlobalFencing : bool { No, Yes };
 template <typename Callback, typename... Args>
 inline void invoke_kokkosp_callback(
@@ -617,6 +617,36 @@ void initialize(const std::string& profileLibrary) {
     return;
   }
 
+  Experimental::no_profiling.init     = nullptr;
+  Experimental::no_profiling.finalize = nullptr;
+
+  Experimental::no_profiling.begin_parallel_for    = nullptr;
+  Experimental::no_profiling.begin_parallel_scan   = nullptr;
+  Experimental::no_profiling.begin_parallel_reduce = nullptr;
+  Experimental::no_profiling.end_parallel_scan     = nullptr;
+  Experimental::no_profiling.end_parallel_for      = nullptr;
+  Experimental::no_profiling.end_parallel_reduce   = nullptr;
+
+  Experimental::no_profiling.push_region     = nullptr;
+  Experimental::no_profiling.pop_region      = nullptr;
+  Experimental::no_profiling.allocate_data   = nullptr;
+  Experimental::no_profiling.deallocate_data = nullptr;
+
+  Experimental::no_profiling.begin_deep_copy = nullptr;
+  Experimental::no_profiling.end_deep_copy   = nullptr;
+
+  Experimental::no_profiling.create_profile_section  = nullptr;
+  Experimental::no_profiling.start_profile_section   = nullptr;
+  Experimental::no_profiling.stop_profile_section    = nullptr;
+  Experimental::no_profiling.destroy_profile_section = nullptr;
+
+  Experimental::no_profiling.profile_event = nullptr;
+
+  Experimental::no_profiling.declare_input_type    = nullptr;
+  Experimental::no_profiling.declare_output_type   = nullptr;
+  Experimental::no_profiling.request_output_values = nullptr;
+  Experimental::no_profiling.end_tuning_context    = nullptr;
+
   if (auto end_first_library = profileLibrary.find(';');
       end_first_library != 0) {
     auto profileLibraryName = profileLibrary.substr(0, end_first_library);
@@ -709,6 +739,15 @@ void initialize(const std::string& profileLibrary) {
           Experimental::current_callbacks.provide_tool_programming_interface);
       lookup_function(firstProfileLibrary, "kokkosp_request_tool_settings",
                       Experimental::current_callbacks.request_tool_settings);
+
+      if (Experimental::eventSetsEqual(Experimental::current_callbacks,
+                                       Experimental::no_profiling)) {
+        std::stringstream msg;
+        msg << "Error: No profiling interface symbols were found "
+               "in profiling library "
+            << profileLibraryName << ".\n";
+        Kokkos::abort(msg.str().c_str());
+      }
     }
   }
 #else
@@ -750,36 +789,6 @@ void initialize(const std::string& profileLibrary) {
 
 #endif
 
-  Experimental::no_profiling.init     = nullptr;
-  Experimental::no_profiling.finalize = nullptr;
-
-  Experimental::no_profiling.begin_parallel_for    = nullptr;
-  Experimental::no_profiling.begin_parallel_scan   = nullptr;
-  Experimental::no_profiling.begin_parallel_reduce = nullptr;
-  Experimental::no_profiling.end_parallel_scan     = nullptr;
-  Experimental::no_profiling.end_parallel_for      = nullptr;
-  Experimental::no_profiling.end_parallel_reduce   = nullptr;
-
-  Experimental::no_profiling.push_region     = nullptr;
-  Experimental::no_profiling.pop_region      = nullptr;
-  Experimental::no_profiling.allocate_data   = nullptr;
-  Experimental::no_profiling.deallocate_data = nullptr;
-
-  Experimental::no_profiling.begin_deep_copy = nullptr;
-  Experimental::no_profiling.end_deep_copy   = nullptr;
-
-  Experimental::no_profiling.create_profile_section  = nullptr;
-  Experimental::no_profiling.start_profile_section   = nullptr;
-  Experimental::no_profiling.stop_profile_section    = nullptr;
-  Experimental::no_profiling.destroy_profile_section = nullptr;
-
-  Experimental::no_profiling.profile_event = nullptr;
-
-  Experimental::no_profiling.declare_input_type    = nullptr;
-  Experimental::no_profiling.declare_output_type   = nullptr;
-  Experimental::no_profiling.request_output_values = nullptr;
-  Experimental::no_profiling.end_tuning_context    = nullptr;
-
   updateProfileLibraryState();
 }
 
@@ -799,12 +808,22 @@ void finalize() {
 #ifdef KOKKOS_ENABLE_TUNING
   // clean up string candidate set
   for (auto& metadata_pair : Experimental::variable_metadata) {
-    auto metadata = metadata_pair.second;
-    if ((metadata.type == Experimental::ValueType::kokkos_value_string) &&
-        (metadata.valueQuantity ==
-         Experimental::CandidateValueType::kokkos_value_set)) {
-      auto candidate_set = metadata.candidates.set;
-      delete[] candidate_set.values.string_value;
+    const auto& metadata = metadata_pair.second;
+    if (metadata.valueQuantity !=
+        Experimental::CandidateValueType::kokkos_value_set) {
+      continue;
+    }
+    const auto candidate_set = metadata.candidates.set;
+    switch (metadata.type) {
+      case Experimental::ValueType::kokkos_value_string:
+        delete[] candidate_set.values.string_value;
+        break;
+      case Experimental::ValueType::kokkos_value_int64:
+        delete[] candidate_set.values.int_value;
+        break;
+      case Experimental::ValueType::kokkos_value_double:
+        delete[] candidate_set.values.double_value;
+        break;
     }
   }
 #endif
@@ -1013,13 +1032,13 @@ static size_t& get_context_counter() {
 }
 static size_t& get_variable_counter() {
   static size_t x;
-  return ++x;
+  return x;
 }
 
 size_t get_new_context_id() { return ++get_context_counter(); }
 size_t get_current_context_id() { return get_context_counter(); }
 void decrement_current_context_id() { --get_context_counter(); }
-size_t get_new_variable_id() { return get_variable_counter(); }
+size_t get_new_variable_id() { return ++get_variable_counter(); }
 
 size_t declare_output_type(const std::string& variableName, VariableInfo info) {
   size_t variableId = get_new_variable_id();
@@ -1158,13 +1177,19 @@ SetOrRange make_candidate_set(size_t size, std::string* data) {
 SetOrRange make_candidate_set(size_t size, int64_t* data) {
   SetOrRange value_set;
   value_set.set.size             = size;
-  value_set.set.values.int_value = data;
+  value_set.set.values.int_value = new int64_t[size];
+  for (size_t x = 0; x < size; ++x) {
+    value_set.set.values.int_value[x] = data[x];
+  }
   return value_set;
 }
 SetOrRange make_candidate_set(size_t size, double* data) {
   SetOrRange value_set;
   value_set.set.size                = size;
-  value_set.set.values.double_value = data;
+  value_set.set.values.double_value = new double[size];
+  for (size_t x = 0; x < size; ++x) {
+    value_set.set.values.double_value[x] = data[x];
+  }
   return value_set;
 }
 SetOrRange make_candidate_range(double lower, double upper, double step,
diff --git a/lib/kokkos/core/src/impl/Kokkos_Profiling_Interface.hpp b/lib/kokkos/core/src/impl/Kokkos_Profiling_Interface.hpp
index 87462ab7cc4..def79b11ca4 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Profiling_Interface.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Profiling_Interface.hpp
@@ -34,6 +34,7 @@ enum struct DeviceType {
   Threads,
   SYCL,
   OpenACC,
+  NextSilicon,
   Unknown
 };
 
@@ -59,6 +60,7 @@ inline DeviceType devicetype_from_uint32t(const uint32_t in) {
     case 6: return DeviceType::Threads;
     case 7: return DeviceType::SYCL;
     case 8: return DeviceType::OpenACC;
+    case 9: return DeviceType::NextSilicon;
     default: return DeviceType::Unknown;  // TODO: error out?
   }
 }
diff --git a/lib/kokkos/core/src/impl/Kokkos_QuadPrecisionMath.hpp b/lib/kokkos/core/src/impl/Kokkos_QuadPrecisionMath.hpp
index d64093bccaf..0d835454923 100644
--- a/lib/kokkos/core/src/impl/Kokkos_QuadPrecisionMath.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_QuadPrecisionMath.hpp
@@ -8,7 +8,6 @@
 
 #if defined(KOKKOS_ENABLE_LIBQUADMATH)
 
-#include <Kokkos_MathematicalConstants.hpp>
 #include <Kokkos_MathematicalFunctions.hpp>
 
 #include <quadmath.h>
@@ -106,26 +105,6 @@ inline bool signbit(__float128 x) { return ::signbitq(x); }
 }  // namespace Kokkos
 //</editor-fold>
 
-//<editor-fold desc="Mathematical constants __float128 specializations">
-namespace Kokkos::numbers {
-// clang-format off
-template <> constexpr __float128 e_v         <__float128> = 2.718281828459045235360287471352662498Q;
-template <> constexpr __float128 log2e_v     <__float128> = 1.442695040888963407359924681001892137Q;
-template <> constexpr __float128 log10e_v    <__float128> = 0.434294481903251827651128918916605082Q;
-template <> constexpr __float128 pi_v        <__float128> = 3.141592653589793238462643383279502884Q;
-template <> constexpr __float128 inv_pi_v    <__float128> = 0.318309886183790671537767526745028724Q;
-template <> constexpr __float128 inv_sqrtpi_v<__float128> = 0.564189583547756286948079451560772586Q;
-template <> constexpr __float128 ln2_v       <__float128> = 0.693147180559945309417232121458176568Q;
-template <> constexpr __float128 ln10_v      <__float128> = 2.302585092994045684017991454684364208Q;
-template <> constexpr __float128 sqrt2_v     <__float128> = 1.414213562373095048801688724209698079Q;
-template <> constexpr __float128 sqrt3_v     <__float128> = 1.732050807568877293527446341505872367Q;
-template <> constexpr __float128 inv_sqrt3_v <__float128> = 0.577350269189625764509148780501957456Q;
-template <> constexpr __float128 egamma_v    <__float128> = 0.577215664901532860606512090082402431Q;
-template <> constexpr __float128 phi_v       <__float128> = 1.618033988749894848204586834365638118Q;
-// clang-format on
-}  // namespace Kokkos::numbers
-//</editor-fold>
-
 #endif
 
 #endif
diff --git a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_RandomAccessIterator.hpp b/lib/kokkos/core/src/impl/Kokkos_RandomAccessIterator.hpp
similarity index 99%
rename from lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_RandomAccessIterator.hpp
rename to lib/kokkos/core/src/impl/Kokkos_RandomAccessIterator.hpp
index 5e6851ced8e..2a1a072e9ba 100644
--- a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_RandomAccessIterator.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_RandomAccessIterator.hpp
@@ -7,7 +7,6 @@
 #include <iterator>
 #include <utility>  // declval
 #include <Kokkos_Macros.hpp>
-#include "Kokkos_Constraints.hpp"
 
 namespace Kokkos {
 namespace Experimental {
diff --git a/lib/kokkos/core/src/impl/Kokkos_SharedAlloc.cpp b/lib/kokkos/core/src/impl/Kokkos_SharedAlloc.cpp
index 48a3e4f8d64..9e76f79df98 100644
--- a/lib/kokkos/core/src/impl/Kokkos_SharedAlloc.cpp
+++ b/lib/kokkos/core/src/impl/Kokkos_SharedAlloc.cpp
@@ -6,12 +6,7 @@
 #endif
 
 #include <Kokkos_Macros.hpp>
-#ifdef KOKKOS_ENABLE_EXPERIMENTAL_CXX20_MODULES
-import kokkos.core;
-import kokkos.core_impl;
-#else
 #include <Kokkos_Core.hpp>
-#endif
 #include <impl/Kokkos_SharedAlloc.hpp>
 #include <impl/Kokkos_StringManipulation.hpp>
 
diff --git a/lib/kokkos/core/src/impl/Kokkos_SharedAlloc.hpp b/lib/kokkos/core/src/impl/Kokkos_SharedAlloc.hpp
index fdfe2a405b7..ab3b238336d 100644
--- a/lib/kokkos/core/src/impl/Kokkos_SharedAlloc.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_SharedAlloc.hpp
@@ -8,6 +8,10 @@
 #include <Kokkos_Core_fwd.hpp>
 #include <impl/Kokkos_Error.hpp>  // Impl::throw_runtime_exception
 
+#ifdef KOKKOS_ENABLE_NEXTSILICON
+#include <NextSilicon/Kokkos_NextSilicon_PageAlignedData.hpp>
+#endif
+
 #include <cstdint>
 #include <string>
 
@@ -104,7 +108,13 @@ class SharedAllocationRecord<void, void> {
       SharedAllocationHeader* arg_alloc_ptr, size_t arg_alloc_size,
       function_type arg_dealloc, const std::string& label);
  private:
+#ifdef KOKKOS_ENABLE_NEXTSILICON
+  // FIXME_NEXTSILICON: NextSilicon backend has problems with page migration of
+  // thread-local variables, so we need to page align them as a workaround.
+  static inline thread_local PageAlignedData<int> t_tracking_enabled = 1;
+#else
   static inline thread_local int t_tracking_enabled = 1;
+#endif
 
  public:
   virtual std::string get_label() const { return std::string("Unmanaged"); }
@@ -116,6 +126,7 @@ class SharedAllocationRecord<void, void> {
   static KOKKOS_FUNCTION int tracking_enabled() {
     KOKKOS_IF_ON_HOST(return t_tracking_enabled;)
     KOKKOS_IF_ON_DEVICE(return 0;)
+    KOKKOS_IMPL_UNREACHABLE();
   }
 #if defined(__EDG__)
 #pragma pop
@@ -503,6 +514,7 @@ class SharedAllocationRecord
         (return new SharedAllocationRecord(arg_space, arg_label, arg_alloc);))
     KOKKOS_IF_ON_DEVICE(
         ((void)arg_space; (void)arg_label; (void)arg_alloc; return nullptr;))
+    KOKKOS_IMPL_UNREACHABLE();
   }
 
   template <typename ExecutionSpace>
@@ -514,6 +526,7 @@ class SharedAllocationRecord
                                            arg_alloc);))
     KOKKOS_IF_ON_DEVICE(((void)exec_space; (void)arg_space; (void)arg_label;
                          (void)arg_alloc; return nullptr;))
+    KOKKOS_IMPL_UNREACHABLE();
   }
 };
 
@@ -593,6 +606,7 @@ union SharedAllocationTracker {
                        return (tmp ? tmp->use_count() : 0);))
 
     KOKKOS_IF_ON_DEVICE((return 0;))
+    KOKKOS_IMPL_UNREACHABLE();
   }
 
   KOKKOS_INLINE_FUNCTION bool has_record() const {
@@ -614,12 +628,12 @@ union SharedAllocationTracker {
 
   KOKKOS_FORCEINLINE_FUNCTION
 #if defined(KOKKOS_COMPILER_NVCC) || !defined(KOKKOS_COMPILER_GNU) || \
-    (KOKKOS_COMPILER_GNU < 1220) || (KOKKOS_COMPILER_GNU > 1240)
-      // FIXME_GCC: The ViewSupport test fails with gcc 12.2, 12.3 and 12.4
+    (KOKKOS_COMPILER_GNU < 1220) || (KOKKOS_COMPILER_GNU > 1250)
+      // FIXME_GCC: The ViewSupport test fails with gcc 12.2-12.5
       // because this constructor is optimized out, which leads to a nullptr
       // dereference. Removing the constexpr fixes the issue but nvcc complains,
       // so we keep the constexpr but only when using anything other than those
-      // three faulty gcc versions.
+      // four faulty gcc versions.
       constexpr
 #endif
       SharedAllocationTracker()
diff --git a/lib/kokkos/core/src/impl/Kokkos_Tools_Generic.hpp b/lib/kokkos/core/src/impl/Kokkos_Tools_Generic.hpp
index be6676fa652..d9be23732dd 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Tools_Generic.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Tools_Generic.hpp
@@ -418,8 +418,10 @@ void generic_report_results(const std::string& label_in, Map& map,
       Kokkos::Impl::ParallelConstructName<Functor, work_tag> name(label);
       label = name.get();
     }
-    auto tuner_iter = map[label];
-    tuner_iter.end();
+    auto tuner_iter = map.find(label);
+    if (tuner_iter != map.end()) {
+      tuner_iter->second.end();
+    }
   }
 }
 
diff --git a/lib/kokkos/core/src/impl/Kokkos_Volatile_Load.hpp b/lib/kokkos/core/src/impl/Kokkos_Volatile_Load.hpp
index 7cfef17c114..83d9bfa8ccb 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Volatile_Load.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Volatile_Load.hpp
@@ -2,6 +2,9 @@
 // SPDX-FileCopyrightText: Copyright Contributors to the Kokkos project
 
 #include <Kokkos_Macros.hpp>
+#include <desul/atomics.hpp>
+
+#include <type_traits>
 
 #if defined(KOKKOS_ATOMIC_HPP) && !defined(KOKKOS_VOLATILE_LOAD_HPP)
 #define KOKKOS_VOLATILE_LOAD_HPP
@@ -21,6 +24,23 @@ namespace Kokkos {
 
 //----------------------------------------------------------------------------
 
+// FIXME_SYCL use old compare and swap way of storing value as we saw that
+// otherwise the volatile load will not be honored correctly
+#if defined KOKKOS_ENABLE_SYCL
+template <typename T>
+KOKKOS_FORCEINLINE_FUNCTION T volatile_load(T const volatile* const src_ptr) {
+  KOKKOS_IF_ON_HOST(
+      (return desul::Impl::device_atomic_fetch_oper(
+                  desul::Impl::_load_fetch_operator<T, const T>(),
+                  const_cast<T*>(src_ptr), T(), desul::MemoryOrderRelaxed(),
+                  desul::MemoryScopeDevice());))
+  KOKKOS_IF_ON_DEVICE(
+      (return desul::Impl::device_atomic_fetch_oper(
+                  desul::Impl::_load_fetch_operator<T, const T>(),
+                  const_cast<T*>(src_ptr), T(), desul::MemoryOrderRelaxed(),
+                  desul::MemoryScopeDevice());))
+}
+#else
 template <typename T>
 KOKKOS_FORCEINLINE_FUNCTION T volatile_load(T const volatile* const src_ptr) {
   typedef uint64_t KOKKOS_IMPL_MAY_ALIAS T64;  // NOLINT(modernize-use-using)
@@ -71,6 +91,7 @@ KOKKOS_FORCEINLINE_FUNCTION T volatile_load(T const volatile* const src_ptr) {
 
   return result;
 }
+#endif
 
 template <typename T>
 KOKKOS_FORCEINLINE_FUNCTION void volatile_store(
diff --git a/lib/kokkos/core/src/impl/Kokkos_hwloc.cpp b/lib/kokkos/core/src/impl/Kokkos_hwloc.cpp
index b5d8a60b8fd..c34a644d86f 100644
--- a/lib/kokkos/core/src/impl/Kokkos_hwloc.cpp
+++ b/lib/kokkos/core/src/impl/Kokkos_hwloc.cpp
@@ -13,11 +13,7 @@
 
 #include <Kokkos_Macros.hpp>
 #include <Kokkos_Macros.hpp>
-#ifdef KOKKOS_ENABLE_EXPERIMENTAL_CXX20_MODULES
-import kokkos.core;
-#else
 #include <Kokkos_Core.hpp>
-#endif
 #include <Kokkos_hwloc.hpp>
 #include <impl/Kokkos_Error.hpp>
 
diff --git a/lib/kokkos/core/src/setup/Kokkos_Setup_Cuda.hpp b/lib/kokkos/core/src/setup/Kokkos_Setup_Cuda.hpp
index 13281010a8b..c56423940f2 100644
--- a/lib/kokkos/core/src/setup/Kokkos_Setup_Cuda.hpp
+++ b/lib/kokkos/core/src/setup/Kokkos_Setup_Cuda.hpp
@@ -46,7 +46,8 @@
 #define KOKKOS_DEDUCTION_GUIDE __host__ __device__
 
 #define KOKKOS_IMPL_FORCEINLINE_FUNCTION __device__ __host__ __forceinline__
-#define KOKKOS_IMPL_FORCEINLINE __forceinline__
+#define KOKKOS_IMPL_FORCEINLINE_ATTRIBUTE __forceinline__
+#define KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION __forceinline__
 #define KOKKOS_IMPL_INLINE_FUNCTION __device__ __host__ inline
 #define KOKKOS_IMPL_FUNCTION __device__ __host__
 #define KOKKOS_IMPL_HOST_FUNCTION __host__
@@ -60,4 +61,12 @@
 #endif
 // clang-format on
 
+#if !(defined(KOKKOS_ARCH_MAXWELL50) || defined(KOKKOS_ARCH_MAXWELL52))
+#define KOKKOS_IMPL_HALF_TYPE_DEFINED
+#define KOKKOS_IMPL_BHALF_TYPE_DEFINED
+#if defined(__CUDA_ARCH__)
+#define KOKKOS_HALF_IS_FULL_TYPE_ON_ARCH
+#endif
+#endif
+
 #endif /* KOKKOS_CUDA_SETUP_HPP_ */
diff --git a/lib/kokkos/core/src/setup/Kokkos_Setup_HIP.hpp b/lib/kokkos/core/src/setup/Kokkos_Setup_HIP.hpp
index bf48954e6d9..f468cc88689 100644
--- a/lib/kokkos/core/src/setup/Kokkos_Setup_HIP.hpp
+++ b/lib/kokkos/core/src/setup/Kokkos_Setup_HIP.hpp
@@ -23,6 +23,8 @@ static_assert(false,
 #define KOKKOS_DEDUCTION_GUIDE __host__ __device__
 
 #define KOKKOS_IMPL_FORCEINLINE_FUNCTION __device__ __host__ __forceinline__
+#define KOKKOS_IMPL_FORCEINLINE_ATTRIBUTE __forceinline__
+#define KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION __forceinline__
 #define KOKKOS_IMPL_INLINE_FUNCTION __device__ __host__ inline
 #define KOKKOS_IMPL_FUNCTION __device__ __host__
 #define KOKKOS_IMPL_HOST_FUNCTION __host__
@@ -40,6 +42,15 @@ static_assert(false,
 #define KOKKOS_IMPL_HIP_UNIFIED_MEMORY
 #endif
 
+#define KOKKOS_IMPL_HALF_TYPE_DEFINED
+#define KOKKOS_IMPL_BHALF_TYPE_DEFINED
+
+#if (HIP_VERSION_MAJOR > 6 ||                               \
+     (HIP_VERSION_MAJOR == 6 && HIP_VERSION_MINOR >= 4)) || \
+    defined(__HIP_DEVICE_COMPILE__)
+#define KOKKOS_HALF_IS_FULL_TYPE_ON_ARCH
+#endif
+
 #endif  // #if defined( KOKKOS_ENABLE_HIP )
 
 #endif
diff --git a/lib/kokkos/core/src/setup/Kokkos_Setup_SYCL.hpp b/lib/kokkos/core/src/setup/Kokkos_Setup_SYCL.hpp
index f50a492e6a8..bb05b2c8153 100644
--- a/lib/kokkos/core/src/setup/Kokkos_Setup_SYCL.hpp
+++ b/lib/kokkos/core/src/setup/Kokkos_Setup_SYCL.hpp
@@ -23,4 +23,18 @@
 #endif
 // clang-format on
 
+#define KOKKOS_IMPL_HALF_TYPE_DEFINED
+#define KOKKOS_IMPL_SYCL_HALF_TYPE_DEFINED
+
+// FIXME_SYCL bfloat16 is only supported for compute capability 8.0 or higher
+// on Nvidia GPUs but SYCL_EXT_ONEAPI_BFLOAT16 is defined even for lower compute
+// capability.
+#if __has_include( \
+    <sycl/ext/oneapi/bfloat16.hpp>) || (defined(SYCL_EXT_ONEAPI_BFLOAT16) && defined(KOKKOS_ARCH_INTEL_GPU))
+#define KOKKOS_IMPL_BHALF_TYPE_DEFINED
+#define KOKKOS_IMPL_SYCL_BHALF_TYPE_DEFINED
+#endif
+
+#define KOKKOS_HALF_IS_FULL_TYPE_ON_ARCH
+
 #endif
diff --git a/lib/kokkos/core/src/traits/Kokkos_ExecutionSpaceTrait.hpp b/lib/kokkos/core/src/traits/Kokkos_ExecutionSpaceTrait.hpp
index 17fef4d63a3..485e7cfb8cb 100644
--- a/lib/kokkos/core/src/traits/Kokkos_ExecutionSpaceTrait.hpp
+++ b/lib/kokkos/core/src/traits/Kokkos_ExecutionSpaceTrait.hpp
@@ -42,8 +42,7 @@ struct ExecutionSpaceMixin : AnalyzeNextTrait {
 struct ExecutionSpaceTrait : TraitSpecificationBase<ExecutionSpaceTrait> {
   struct base_traits {
     static constexpr auto execution_space_is_defaulted = true;
-
-    using execution_space = Kokkos::DefaultExecutionSpace;
+    using execution_space                              = void;
     KOKKOS_IMPL_MSVC_NVCC_EBO_WORKAROUND
   };
   template <class T>
diff --git a/lib/kokkos/core/src/traits/Kokkos_IndexTypeTrait.hpp b/lib/kokkos/core/src/traits/Kokkos_IndexTypeTrait.hpp
index f034ad75272..1ef64361ae9 100644
--- a/lib/kokkos/core/src/traits/Kokkos_IndexTypeTrait.hpp
+++ b/lib/kokkos/core/src/traits/Kokkos_IndexTypeTrait.hpp
@@ -47,7 +47,7 @@ struct IndexTypePolicyMixin<Kokkos::IndexType<IntegralIndexType>,
   static constexpr auto show_index_type_error_in_compilation_message =
       show_extra_index_type_erroneously_given_to_execution_policy<
           std::conditional_t<base_t::index_type_is_defaulted, void,
-                             typename base_t::schedule_type>>{};
+                             typename base_t::index_type>>{};
   static_assert(base_t::index_type_is_defaulted,
                 "Kokkos Error: More than one index type given. Search "
                 "compiler output for 'show_extra_index_type' to see the "
@@ -65,7 +65,7 @@ struct IndexTypePolicyMixin : AnalyzeNextTrait {
   static constexpr auto show_index_type_error_in_compilation_message =
       show_extra_index_type_erroneously_given_to_execution_policy<
           std::conditional_t<base_t::index_type_is_defaulted, void,
-                             typename base_t::schedule_type>>{};
+                             typename base_t::index_type>>{};
   static_assert(base_t::index_type_is_defaulted,
                 "Kokkos Error: More than one index type given. Search "
                 "compiler output for 'show_extra_index_type' to see the "
diff --git a/lib/kokkos/core/src/traits/Kokkos_TeamHandleTrait.hpp b/lib/kokkos/core/src/traits/Kokkos_TeamHandleTrait.hpp
new file mode 100644
index 00000000000..c814673face
--- /dev/null
+++ b/lib/kokkos/core/src/traits/Kokkos_TeamHandleTrait.hpp
@@ -0,0 +1,46 @@
+// SPDX-License-Identifier: Apache-2.0 WITH LLVM-exception
+// SPDX-FileCopyrightText: Copyright Contributors to the Kokkos project
+
+#ifndef KOKKOS_TEAM_HANDLE_TRAIT_HPP
+#define KOKKOS_TEAM_HANDLE_TRAIT_HPP
+
+#include <Kokkos_Macros.hpp>
+#include <traits/Kokkos_PolicyTraitAdaptor.hpp>
+#include <traits/Kokkos_Traits_fwd.hpp>
+
+namespace Kokkos::Impl {
+
+//==============================================================================
+// <editor-fold desc="trait specification"> {{{1
+
+template <class TeamHandle, class AnalyzeNextTrait>
+struct TeamHandleMixin : AnalyzeNextTrait {
+  using base_t = AnalyzeNextTrait;
+  using base_t::base_t;
+
+  static_assert(
+      std::is_void_v<typename base_t::team_handle>,
+      "Kokkos Error: More than one TeamHandleTrait specified is given.");
+  static constexpr bool team_handle_is_defaulted = false;
+  using team_handle                              = TeamHandle;
+};
+
+struct TeamHandleTrait : TraitSpecificationBase<TeamHandleTrait> {
+  struct base_traits {
+    static constexpr bool team_handle_is_defaulted = true;
+
+    using team_handle = void;
+    KOKKOS_IMPL_MSVC_NVCC_EBO_WORKAROUND
+  };
+  template <class TeamHandle, class AnalyzeNextTrait>
+  using mixin_matching_trait = TeamHandleMixin<TeamHandle, AnalyzeNextTrait>;
+  template <class T>
+  using trait_matches_specification = is_team_handle<T>;
+};
+
+// </editor-fold> end trait specification }}}1
+//==============================================================================
+
+}  // end namespace Kokkos::Impl
+
+#endif  // KOKKOS_TEAM_HANDLE_TRAIT_HPP
diff --git a/lib/kokkos/core/src/traits/Kokkos_Traits_fwd.hpp b/lib/kokkos/core/src/traits/Kokkos_Traits_fwd.hpp
index 0c42b189db0..a68f6d0cd1d 100644
--- a/lib/kokkos/core/src/traits/Kokkos_Traits_fwd.hpp
+++ b/lib/kokkos/core/src/traits/Kokkos_Traits_fwd.hpp
@@ -53,6 +53,7 @@ struct LaunchBoundsTrait;
 struct OccupancyControlTrait;
 struct GraphKernelTrait;
 struct StaticBatchSizeTrait;
+struct TeamHandleTrait;
 struct WorkTagTrait;
 
 // Keep these sorted by frequency of use to reduce compilation time
@@ -69,6 +70,7 @@ using execution_policy_trait_specifications =
     OccupancyControlTrait,
     GraphKernelTrait,
     StaticBatchSizeTrait,
+    TeamHandleTrait,
     // This one has to be last, unfortunately:
     WorkTagTrait
   >;
diff --git a/lib/kokkos/core/unit_test/CMakeLists.txt b/lib/kokkos/core/unit_test/CMakeLists.txt
index b128d32e462..fb73097b51a 100644
--- a/lib/kokkos/core/unit_test/CMakeLists.txt
+++ b/lib/kokkos/core/unit_test/CMakeLists.txt
@@ -24,6 +24,9 @@ else()
   set(KOKKOS_OPENACC_FEATURE_LEVEL 17)
 endif()
 
+set(KOKKOS_NEXTSILICON_FEATURE_LEVEL 4)
+set(KOKKOS_NEXTSILICON_NAME Experimental::NextSilicon)
+
 set(KOKKOS_OPENACC_NAME Experimental::OpenACC)
 
 #
@@ -53,19 +56,30 @@ set(COMPILE_ONLY_SOURCES
     TestTeamPolicyCTAD.cpp
     TestTeamMDRangePolicyCTAD.cpp
     TestNestedReducerCTAD.cpp
+    view/TestAccessorFromMemoryTraits.cpp
     view/TestBasicViewMDSpanConversion.cpp
     view/TestViewCustomization.cpp
     view/TestExtentsDatatypeConversion.cpp
     view/TestConversionFromPointer.cpp
     view/TestMemoryTraitTypes.cpp
+    view/TestViewMDSpanTemplateArgumentEquivalence.cpp
+    view/TestViewMDSpanTemplateArgumentTypeDefs.cpp
 )
 
+# FIXME_NEXTSILICON: whitelisted tests
+if(Kokkos_ENABLE_NEXTSILICON)
+  set(COMPILE_ONLY_SOURCES TestCreateMirror.cpp)
+endif()
+
 if(NOT Kokkos_ENABLE_IMPL_MDSPAN OR KOKKOS_CXX_COMPILER_ID STREQUAL "Intel")
   list(REMOVE_ITEM COMPILE_ONLY_SOURCES view/TestBasicViewMDSpanConversion.cpp)
 endif()
 
 if(NOT Kokkos_ENABLE_IMPL_MDSPAN OR Kokkos_ENABLE_IMPL_VIEW_LEGACY)
+  list(REMOVE_ITEM COMPILE_ONLY_SOURCES view/TestAccessorFromMemoryTraits.cpp)
   list(REMOVE_ITEM COMPILE_ONLY_SOURCES view/TestViewCustomization.cpp)
+  list(REMOVE_ITEM COMPILE_ONLY_SOURCES view/TestViewMDSpanTemplateArgumentEquivalence.cpp)
+  list(REMOVE_ITEM COMPILE_ONLY_SOURCES view/TestViewMDSpanTemplateArgumentTypeDefs.cpp)
 endif()
 
 #testing if windows.h and Kokkos_Core.hpp can be included
@@ -85,7 +99,28 @@ endif()
 
 kokkos_add_executable(CoreTestCompileOnly SOURCES TestCompileMain.cpp ${COMPILE_ONLY_SOURCES})
 
-foreach(Tag Threads;Serial;OpenMP;Cuda;HPX;OpenACC;HIP;SYCL)
+# Smoke tests, one per major API category
+set(SMOKE_TEST_NAMES
+    Abort
+    Atomics
+    BlockSizeDeduction
+    CommonPolicyInterface
+    Complex
+    DeepCopy_Assignment
+    ExecutionSpace
+    Graph
+    MDRange_a
+    RangePolicy
+    Reductions
+    SharedAlloc
+    TeamBasic
+    TeamMDRange
+    TeamVectorRange
+    ViewAPI_a
+    WorkGraph
+)
+
+foreach(Tag Threads;Serial;OpenMP;Cuda;HPX;OpenACC;HIP;SYCL;NextSilicon)
   string(TOUPPER ${Tag} DEVICE)
   string(TOLOWER ${Tag} dir)
 
@@ -98,7 +133,6 @@ foreach(Tag Threads;Serial;OpenMP;Cuda;HPX;OpenACC;HIP;SYCL)
     set(${Tag}_SOURCES1A)
     foreach(
       Name
-      Abort
       ArrayOps
       AtomicOperations_complexdouble
       AtomicOperations_complexfloat
@@ -112,24 +146,19 @@ foreach(Tag Threads;Serial;OpenMP;Cuda;HPX;OpenACC;HIP;SYCL)
       AtomicOperations_shared
       AtomicOperations_unsignedint
       AtomicOperations_unsignedlongint
-      Atomics
       AtomicViews
       BitManipulationBuiltins
-      BlockSizeDeduction
       CheckedIntegerOps
       CommonPolicyConstructors
-      CommonPolicyInterface
-      Complex
       Concepts
       Crs
-      DeepCopy_Assignment
       DeepCopy_Narrowing
+      DeepCopy_SameArgument
       DeepCopyAlignment
       ExecSpacePartitioning
       ExecSpaceThreadSafety
-      ExecutionSpace
+      FunctionAnnotationMacros
       FunctorAnalysis
-      Graph
       GraphNodeCtorProps
       HostSharedPtr
       HostSharedPtrAccessOnDevice
@@ -151,7 +180,6 @@ foreach(Tag Threads;Serial;OpenMP;Cuda;HPX;OpenACC;HIP;SYCL)
 
     set(${Tag}_SOURCES1B)
     set(${Tag}_TESTNAMES1B
-        MDRange_a
         MDRange_b
         MDRange_c
         MDRange_d
@@ -171,7 +199,6 @@ foreach(Tag Threads;Serial;OpenMP;Cuda;HPX;OpenACC;HIP;SYCL)
         CustomScalarParallelScan
         Printf
         QuadPrecisionMath
-        RangePolicy
         RangePolicyConstructors
         RangePolicyRequire
         ReducerCTADs
@@ -180,9 +207,7 @@ foreach(Tag Threads;Serial;OpenMP;Cuda;HPX;OpenACC;HIP;SYCL)
         Reducers_c
         Reducers_d
         Reducers_e
-        Reductions
         Reductions_DeviceView
-        SharedAlloc
         SpaceAwareAccessorAccessViolation
         SpaceAwareAccessor
         Swap
@@ -205,21 +230,25 @@ foreach(Tag Threads;Serial;OpenMP;Cuda;HPX;OpenACC;HIP;SYCL)
       list(APPEND ${Tag}_SOURCES1B ${file})
     endforeach()
 
+    # Add additional test(s) from subdirectory range_policy
+    set(file ${dir}/Test${Tag}_RangePolicyExecutionTypes.cpp)
+    file(WRITE ${dir}/dummy.cpp "#include <Test${Tag}_Category.hpp>\n"
+                                "#include <range_policy/TestRangePolicyExecutionTypes.hpp>\n"
+    )
+    configure_file(${dir}/dummy.cpp ${file})
+    list(APPEND ${Tag}_SOURCES1B ${file})
+
     set(${Tag}_SOURCES2A)
     set(${Tag}_TESTNAMES2A
-        TeamBasic
         TeamCombinedReducers
-        TeamMDRange
         TeamPolicyConstructors
         TeamReductionScan
         TeamScan
         TeamScratch
         TeamTeamSize
-        TeamVectorRange
         Timer
         UniqueToken
         View_64bit
-        ViewAPI_a
         ViewAPI_b
         ViewAPI_c
         ViewAPI_d
@@ -242,7 +271,6 @@ foreach(Tag Threads;Serial;OpenMP;Cuda;HPX;OpenACC;HIP;SYCL)
         ViewOfViews
         ViewOutOfBoundsAccess
         ViewResize
-        WorkGraph
         WithoutInitializing
     )
     # Workaround to internal compiler error with intel classic compilers
@@ -324,12 +352,25 @@ foreach(Tag Threads;Serial;OpenMP;Cuda;HPX;OpenACC;HIP;SYCL)
     # ViewSupport should eventually contain the new implementation
     # detail tests for the mdspan based View
     if(Kokkos_ENABLE_IMPL_MDSPAN)
-      set(BV_TestNames BasicView ReferenceCountedAccessor ReferenceCountedDataHandle AllocationAndSpanSize
-                       ViewEqualityOperator LegacyLayoutFunction
+      set(BV_TestNames
+          AllocationAndSpanSize
+          BasicView
+          CreateMirrorViewAndCopy
+          LegacyLayoutFunction
+          ReferenceCountedAccessor
+          ReferenceCountedDataHandle
+          ViewEqualityOperator
+          ViewCtorConvertibleToPtr
       )
       if(NOT Kokkos_ENABLE_IMPL_VIEW_LEGACY AND NOT Kokkos_ENABLE_OPENACC)
-        list(APPEND BV_TestNames ViewCustomizationAccessorArg ViewCustomizationAllocationType
-             ViewCustomizationAccessorFromMapping
+        list(
+          APPEND
+          BV_TestNames
+          ViewCustomizationAccessorArg
+          ViewCustomizationAllocationType
+          ViewCustomizationAccessorFromMapping
+          MinimalViewMDSpanTemplateArgumentViability
+          ViewMDSpanTemplateArgumentSubview
         )
       endif()
       if(NOT Kokkos_ENABLE_IMPL_VIEW_LEGACY)
@@ -344,8 +385,74 @@ foreach(Tag Threads;Serial;OpenMP;Cuda;HPX;OpenACC;HIP;SYCL)
         configure_file(${dir}/dummy.cpp ${file})
         list(APPEND ${Tag}_VIEWSUPPORT ${file})
       endforeach()
-      kokkos_add_executable_and_test(CoreUnitTest_${Tag}_ViewSupport SOURCES UnitTestMainInit.cpp ${${Tag}_VIEWSUPPORT})
+
+      # FIXME_NEXTSILICON: requires parallel_for
+      if(NOT KOKKOS_ENABLE_NEXTSILICON)
+        kokkos_add_executable_and_test(
+          CoreUnitTest_${Tag}_ViewSupport SOURCES UnitTestMainInit.cpp ${${Tag}_VIEWSUPPORT}
+        )
+      endif()
     endif()
+    # Smoke test: minimal subset for quick iteration (generate sources not built with main targets).
+    foreach(Name IN LISTS SMOKE_TEST_NAMES)
+      set(file ${dir}/Test${Tag}_${Name}.cpp)
+      file(WRITE ${dir}/dummy.cpp "#include <Test${Tag}_Category.hpp>\n" "#include <Test${Name}.hpp>\n")
+      configure_file(${dir}/dummy.cpp ${file})
+    endforeach()
+    set(${Tag}_SOURCES_SMOKE)
+    foreach(Name IN LISTS SMOKE_TEST_NAMES)
+      set(file ${dir}/Test${Tag}_${Name}.cpp)
+      list(APPEND ${Tag}_SOURCES_SMOKE ${file})
+    endforeach()
+    # Fails serial.atomics_tpetra_max_abs when we test with Clacc (same as CoreUnitTest_Serial1).
+    if(Tag STREQUAL "Serial" AND KOKKOS_ENABLE_OPENACC AND KOKKOS_CXX_COMPILER_ID STREQUAL Clang)
+
+      list(REMOVE_ITEM ${Tag}_SOURCES_SMOKE ${dir}/Test${Tag}_Atomics.cpp)
+    endif()
+    # WorkGraph is not supported for SYCL in unit tests (historically excluded from CoreUnitTest_SYCL2A).
+    if(Tag STREQUAL "SYCL")
+      list(REMOVE_ITEM ${Tag}_SOURCES_SMOKE ${dir}/Test${Tag}_WorkGraph.cpp)
+    endif()
+    # Same as OpenACC_SOURCES (WorkGraph removed from the main OpenACC unit-test bundle).
+    if(Tag STREQUAL "OpenACC")
+      list(REMOVE_ITEM ${Tag}_SOURCES_SMOKE ${dir}/Test${Tag}_WorkGraph.cpp)
+      list(REMOVE_ITEM ${Tag}_SOURCES_SMOKE ${dir}/Test${Tag}_TeamBasic.cpp)
+      list(REMOVE_ITEM ${Tag}_SOURCES_SMOKE ${dir}/Test${Tag}_TeamMDRange.cpp)
+      list(REMOVE_ITEM ${Tag}_SOURCES_SMOKE ${dir}/Test${Tag}_TeamVectorRange.cpp)
+    endif()
+    if((Tag STREQUAL "Serial") AND KOKKOS_ENABLE_NEXTSILICON)
+      #FIXME_NEXTSILICON: requires parallel_for tagged dispatch
+      list(REMOVE_ITEM ${Tag}_SOURCES_SMOKE ${dir}/Test${Tag}_Atomics.cpp)
+      #FIXME_NEXTSILICON: requires TeamPolicy parallel_for on NextSilicon
+      list(REMOVE_ITEM ${Tag}_SOURCES_SMOKE ${dir}/Test${Tag}_DeepCopy_Assignment.cpp)
+      list(REMOVE_ITEM ${Tag}_SOURCES_SMOKE ${dir}/Test${Tag}_Graph.cpp)
+      #FIXME_NEXTSILICON: requires TeamPolicy parallel_reduce on NextSilicon
+      list(REMOVE_ITEM ${Tag}_SOURCES_SMOKE ${dir}/Test${Tag}_CommonPolicyInterface.cpp)
+      list(REMOVE_ITEM ${Tag}_SOURCES_SMOKE ${dir}/Test${Tag}_Reductions.cpp)
+    endif()
+    if(Tag STREQUAL "NextSilicon")
+      #FIXME_NEXTSILICON: requires parallel_for tagged dispatch
+      list(REMOVE_ITEM ${Tag}_SOURCES_SMOKE ${dir}/Test${Tag}_Atomics.cpp)
+      list(REMOVE_ITEM ${Tag}_SOURCES_SMOKE ${dir}/Test${Tag}_BlockSizeDeduction.cpp)
+      list(REMOVE_ITEM ${Tag}_SOURCES_SMOKE ${dir}/Test${Tag}_Complex.cpp)
+      #FIXME_NEXTSILICON: requires MDRange parallel_for on NextSilicon
+      list(REMOVE_ITEM ${Tag}_SOURCES_SMOKE ${dir}/Test${Tag}_ViewAPI_a.cpp)
+      #FIXME_NEXTSILICON: requires TeamPolicy parallel_for on NextSilicon
+      list(REMOVE_ITEM ${Tag}_SOURCES_SMOKE ${dir}/Test${Tag}_DeepCopy_Assignment.cpp)
+      list(REMOVE_ITEM ${Tag}_SOURCES_SMOKE ${dir}/Test${Tag}_TeamBasic.cpp)
+      list(REMOVE_ITEM ${Tag}_SOURCES_SMOKE ${dir}/Test${Tag}_TeamMDRange.cpp)
+      list(REMOVE_ITEM ${Tag}_SOURCES_SMOKE ${dir}/Test${Tag}_TeamVectorRange.cpp)
+      #FIXME_NEXTSILICON: requires WorkGraphPolicy parallel_for on NextSilicon
+      list(REMOVE_ITEM ${Tag}_SOURCES_SMOKE ${dir}/Test${Tag}_WorkGraph.cpp)
+      #FIXME_NEXTSILICON: requires parallel_reduce on NextSilicon
+      list(REMOVE_ITEM ${Tag}_SOURCES_SMOKE ${dir}/Test${Tag}_CommonPolicyInterface.cpp)
+      list(REMOVE_ITEM ${Tag}_SOURCES_SMOKE ${dir}/Test${Tag}_ExecutionSpace.cpp)
+      list(REMOVE_ITEM ${Tag}_SOURCES_SMOKE ${dir}/Test${Tag}_Graph.cpp)
+      list(REMOVE_ITEM ${Tag}_SOURCES_SMOKE ${dir}/Test${Tag}_MDRange_a.cpp)
+      list(REMOVE_ITEM ${Tag}_SOURCES_SMOKE ${dir}/Test${Tag}_RangePolicy.cpp)
+      list(REMOVE_ITEM ${Tag}_SOURCES_SMOKE ${dir}/Test${Tag}_Reductions.cpp)
+    endif()
+    kokkos_add_executable_and_test(CoreUnitTest_${Tag}_SmokeTest SOURCES UnitTestMainInit.cpp ${${Tag}_SOURCES_SMOKE})
   endif()
 endforeach()
 
@@ -380,11 +487,16 @@ foreach(PairDeviceSpace HIP-HostPinned;HIP-Managed;Cuda-HostPinned;Cuda-UVM;SYCL
       file(WRITE ${dir}/dummy.cpp "#include <Test${DEVICE}${SPACE}_Category.hpp>\n" "#include <Test${Name}.hpp>\n")
       configure_file(${dir}/dummy.cpp ${file})
       list(APPEND ${DEVICE}_SOURCES3 ${file})
+      list(APPEND ${DEVICE}_SOURCES ${file})
     endforeach()
-    list(APPEND ${DEVICE}_SOURCES ${${DEVICE}_SOURCES3})
   endif()
 endforeach()
 
+kokkos_add_executable_and_test(
+  CoreUnitTest_DefaultInstanceFencesOnFinalize SOURCES UnitTestMain.cpp
+  ${CMAKE_CURRENT_SOURCE_DIR}/default/TestDefaultInstanceFencesOnFinalize.cpp
+)
+
 if(Kokkos_ENABLE_OPENACC)
   list(
     REMOVE_ITEM
@@ -399,7 +511,6 @@ if(Kokkos_ENABLE_OPENACC)
     ${CMAKE_CURRENT_BINARY_DIR}/openacc/TestOpenACC_TeamMDRange.cpp
     ${CMAKE_CURRENT_BINARY_DIR}/openacc/TestOpenACC_TeamReductionScan.cpp
     ${CMAKE_CURRENT_BINARY_DIR}/openacc/TestOpenACC_TeamScan.cpp
-    ${CMAKE_CURRENT_BINARY_DIR}/openacc/TestOpenACC_TeamVectorRange.cpp
     ${CMAKE_CURRENT_BINARY_DIR}/openacc/TestOpenACC_ViewAPI_e.cpp
     ${CMAKE_CURRENT_BINARY_DIR}/openacc/TestOpenACC_ViewMapping_subview.cpp
     ${CMAKE_CURRENT_BINARY_DIR}/openacc/TestOpenACC_ViewOfClass.cpp
@@ -422,7 +533,6 @@ if(KOKKOS_ENABLE_OPENACC AND KOKKOS_CXX_COMPILER_ID STREQUAL NVHPC)
     ${CMAKE_CURRENT_BINARY_DIR}/openacc/TestOpenACC_MathematicalFunctions1.cpp
     ${CMAKE_CURRENT_BINARY_DIR}/openacc/TestOpenACC_MathematicalFunctions2.cpp
     ${CMAKE_CURRENT_BINARY_DIR}/openacc/TestOpenACC_MathematicalFunctions3.cpp
-    ${CMAKE_CURRENT_BINARY_DIR}/openacc/TestOpenACC_MDRange_c.cpp
     ${CMAKE_CURRENT_BINARY_DIR}/openacc/TestOpenACC_MDRange_f.cpp
     ${CMAKE_CURRENT_BINARY_DIR}/openacc/TestOpenACC_NumericTraits.cpp
     ${CMAKE_CURRENT_BINARY_DIR}/openacc/TestOpenACC_RangePolicy.cpp
@@ -461,7 +571,6 @@ if(KOKKOS_ENABLE_OPENACC AND KOKKOS_CXX_COMPILER_ID STREQUAL Clang)
     ${CMAKE_CURRENT_BINARY_DIR}/openacc/TestOpenACC_HostSharedPtrAccessOnDevice.cpp
     ${CMAKE_CURRENT_BINARY_DIR}/openacc/TestOpenACC_MathematicalFunctions1.cpp
     ${CMAKE_CURRENT_BINARY_DIR}/openacc/TestOpenACC_MathematicalFunctions2.cpp
-    ${CMAKE_CURRENT_BINARY_DIR}/openacc/TestOpenACC_MDRange_c.cpp
     ${CMAKE_CURRENT_BINARY_DIR}/openacc/TestOpenACC_MDRange_f.cpp
     ${CMAKE_CURRENT_BINARY_DIR}/openacc/TestOpenACC_NumericTraits.cpp
     ${CMAKE_CURRENT_BINARY_DIR}/openacc/TestOpenACC_RangePolicy.cpp
@@ -520,8 +629,36 @@ if(KOKKOS_ENABLE_OPENACC AND KOKKOS_CXX_COMPILER_ID STREQUAL Clang)
       ${CMAKE_CURRENT_BINARY_DIR}/openacc/TestOpenACC_ViewAPI_c.cpp
     )
   endif()
-  # Fails serial.atomics_tpetra_max_abs when we test with Clacc.
-  list(REMOVE_ITEM Serial_SOURCES1 ${CMAKE_CURRENT_BINARY_DIR}/serial/TestSerial_Atomics.cpp)
+endif()
+
+if(Kokkos_ENABLE_NEXTSILICON)
+  #FIXME_NEXTSILICON: some Serial tests require operations on the default device
+  list(
+    REMOVE_ITEM
+    Serial_SOURCES1
+    #FIXME_NEXTSILICON: requires TeamPolicy<NextSilicon>
+    ${CMAKE_CURRENT_BINARY_DIR}/serial/TestSerial_CommonPolicyConstructors.cpp
+    #FIXME_NEXTSILICON: requires TeamPolicy parallel_for on NextSilicon
+    ${CMAKE_CURRENT_BINARY_DIR}/serial/TestSerial_DeepCopy_Assignment.cpp
+    ${CMAKE_CURRENT_BINARY_DIR}/serial/TestSerial_DeepCopy_Narrowing.cpp
+    ${CMAKE_CURRENT_BINARY_DIR}/serial/TestSerial_Graph.cpp
+    #FIXME_NEXTSILICON: requires long double support
+    ${CMAKE_CURRENT_BINARY_DIR}/serial/TestSerial_MathematicalConstants.cpp
+    ${CMAKE_CURRENT_BINARY_DIR}/serial/TestSerial_MathematicalFunctions1.cpp
+    ${CMAKE_CURRENT_BINARY_DIR}/serial/TestSerial_MathematicalFunctions2.cpp
+    ${CMAKE_CURRENT_BINARY_DIR}/serial/TestSerial_MathematicalFunctions3.cpp
+    ${CMAKE_CURRENT_BINARY_DIR}/serial/TestSerial_NumericTraits.cpp
+    #FIXME_NEXTSILICON requires parallel_for
+    ${CMAKE_CURRENT_BINARY_DIR}/serial/TestSerial_MinMaxClamp.cpp
+    ${CMAKE_CURRENT_BINARY_DIR}/serial/TestSerial_Other.cpp
+    #FIXME_NEXTSILICON requires parallel_reduce
+    ${CMAKE_CURRENT_BINARY_DIR}/serial/TestSerial_RangePolicyExecutionTypes.cpp
+    ${CMAKE_CURRENT_BINARY_DIR}/serial/TestSerial_CommonPolicyInterface.cpp
+    ${CMAKE_CURRENT_BINARY_DIR}/serial/TestSerial_Reducers_a.cpp
+    ${CMAKE_CURRENT_BINARY_DIR}/serial/TestSerial_Reducers_b.cpp
+    ${CMAKE_CURRENT_BINARY_DIR}/serial/TestSerial_Reducers_c.cpp
+    ${CMAKE_CURRENT_BINARY_DIR}/serial/TestSerial_Reductions.cpp
+  )
 endif()
 
 if(Kokkos_ENABLE_SERIAL)
@@ -584,6 +721,14 @@ if(Kokkos_ENABLE_CUDA)
   configure_file(${CMAKE_CURRENT_BINARY_DIR}/cuda/dummy.cpp ${file})
   kokkos_add_executable_and_test(CoreUnitTest_CudaGraphAtomicLocks SOURCES UnitTestMainInit.cpp ${file})
 
+  kokkos_add_executable_and_test(
+    CoreUnitTest_CudaGraphScratch SOURCES UnitTestMainInit.cpp cuda/TestCuda_GraphScratch.cpp
+  )
+
+  kokkos_add_executable_and_test(
+    CoreUnitTest_CudaLargeScratch SOURCES UnitTestMainInit.cpp cuda/TestCuda_LargeScratch.cpp
+  )
+
   kokkos_add_executable_and_test(
     CoreUnitTest_CudaTimingBased SOURCES UnitTestMainInit.cpp cuda/TestCuda_DebugSerialExecution.cpp
     cuda/TestCuda_DebugPinUVMSpace.cpp
@@ -638,11 +783,12 @@ if(Kokkos_ENABLE_HIP)
   kokkos_add_executable_and_test(
     CoreUnitTest_HIPInterOpStreamsMultiGPU SOURCES UnitTestMainInit.cpp hip/TestHIP_InterOp_StreamsMultiGPU.cpp
   )
+  kokkos_add_executable_and_test(
+    CoreUnitTest_HIPInterOpGraphMultiGPU SOURCES UnitTestMainInit.cpp hip/TestHIP_InterOp_GraphMultiGPU.cpp
+  )
 endif()
 
 if(Kokkos_ENABLE_SYCL)
-  list(REMOVE_ITEM SYCL_SOURCES2A ${CMAKE_CURRENT_BINARY_DIR}/sycl/TestSYCL_WorkGraph.cpp)
-
   kokkos_add_executable_and_test(CoreUnitTest_SYCL1A SOURCES UnitTestMainInit.cpp ${SYCL_SOURCES1A})
 
   kokkos_add_executable_and_test(CoreUnitTest_SYCL1B SOURCES UnitTestMainInit.cpp ${SYCL_SOURCES1B})
@@ -678,6 +824,16 @@ if(Kokkos_ENABLE_SYCL)
   endif()
 endif()
 
+# FIXME_NEXTSILICON: whitelist tests
+if(Kokkos_ENABLE_NEXTSILICON)
+  set(NEXTSILICON_SOURCES
+      ${CMAKE_CURRENT_BINARY_DIR}/nextsilicon/TestNextSilicon_Abort.cpp
+      ${CMAKE_CURRENT_BINARY_DIR}/nextsilicon/TestNextSilicon_MinMaxClamp.cpp
+      # ${CMAKE_CURRENT_BINARY_DIR}/nextsilicon/TestNextSilicon_DeepCopyAlignment.cpp # MDRange parallel for
+  )
+  kokkos_add_executable_and_test(CoreUnitTest_NextSilicon SOURCES UnitTestMainInit.cpp ${NEXTSILICON_SOURCES})
+endif()
+
 set(DEFAULT_DEVICE_SOURCES
     UnitTestMainInit.cpp
     TestCStyleMemoryManagement.cpp
@@ -699,11 +855,13 @@ set(DEFAULT_DEVICE_SOURCES
 )
 # FIXME_OPENACC do not provide a MemorySpace that can be accessed from all ExecSpaces
 # FIXME_SYCL clock_tic does not give the correct timings for cloc_tic
+# FIXME_NEXTSILICON requires parallel_reduce
 if(KOKKOS_ENABLE_OPENACC OR KOKKOS_ENABLE_SYCL)
   list(REMOVE_ITEM DEFAULT_DEVICE_SOURCES TestSharedSpace.cpp)
 endif()
 # FIXME_OPENACC do not provide a HostPinnedMemorySpace that can be accessed from all ExecSpaces
-if(KOKKOS_ENABLE_OPENACC)
+# FIXME_NEXTSILICON: does not provide a HostPinnedMemorySpace
+if(KOKKOS_ENABLE_OPENACC OR KOKKOS_ENABLE_NEXTSILICON)
   list(REMOVE_ITEM DEFAULT_DEVICE_SOURCES TestSharedHostPinnedSpace.cpp)
 endif()
 
@@ -745,21 +903,27 @@ if(KOKKOS_ENABLE_OPENACC AND KOKKOS_CXX_COMPILER_ID STREQUAL Clang)
   )
 endif()
 
-kokkos_add_executable_and_test(CoreUnitTest_Default SOURCES ${DEFAULT_DEVICE_SOURCES})
+#FIXME_NEXTSILICON: requires parallel_for
+if(NOT KOKKOS_ENABLE_NEXTSILICON)
+  kokkos_add_executable_and_test(CoreUnitTest_Default SOURCES ${DEFAULT_DEVICE_SOURCES})
+endif()
 
-kokkos_add_executable_and_test(
-  CoreUnitTest_InitializeFinalize
-  SOURCES
-  UnitTestMain.cpp
-  TestExecutionEnvironmentNonInitializedOrFinalized.cpp
-  TestInitializationSettings.cpp
-  TestInitializeFinalize.cpp
-  TestKokkosHelpCausesNormalProgramTermination.cpp
-  TestLegionInitialization.cpp
-  TestParseCmdLineArgsAndEnvVars.cpp
-  TestPushFinalizeHook.cpp
-  TestScopeGuard.cpp
-)
+# FIXME_NEXTSILICON: requires parallel_reduce
+if(NOT Kokkos_ENABLE_NEXTSILICON)
+  kokkos_add_executable_and_test(
+    CoreUnitTest_InitializeFinalize
+    SOURCES
+    UnitTestMain.cpp
+    TestExecutionEnvironmentNonInitializedOrFinalized.cpp
+    TestInitializationSettings.cpp
+    TestInitializeFinalize.cpp
+    TestKokkosHelpCausesNormalProgramTermination.cpp
+    TestLegionInitialization.cpp
+    TestParseCmdLineArgsAndEnvVars.cpp
+    TestPushFinalizeHook.cpp
+    TestScopeGuard.cpp
+  )
+endif()
 
 # This test is intended for development and debugging by putting code
 # into TestDefaultDeviceDevelop.cpp. By default its empty.
@@ -775,7 +939,14 @@ set(KOKKOSP_SOURCES UnitTestMainInit.cpp tools/TestEventCorrectness.cpp tools/Te
                     tools/TestProfilingSection.cpp tools/TestScopedRegion.cpp tools/TestWithoutInitializing.cpp
 )
 
+# FIXME_NEXTSILICON: others require parallel_reduce and parallel_scan
+if(KOKKOS_ENABLE_NEXTSILICON)
+  set(KOKKOSP_SOURCES UnitTestMainInit.cpp tools/TestWithoutInitializing.cpp)
+endif()
+
+# if (NOT KOKKOS_ENABLE_NEXTSILICON)
 kokkos_add_executable_and_test(CoreUnitTest_KokkosP SOURCES ${KOKKOSP_SOURCES})
+# endif()
 if(KOKKOS_ENABLE_LIBDL)
   kokkos_add_executable_and_test(CoreUnitTest_ToolIndependence SOURCES tools/TestIndependence.cpp)
   target_compile_definitions(Kokkos_CoreUnitTest_ToolIndependence PUBLIC KOKKOS_TOOLS_INDEPENDENT_BUILD)
@@ -785,15 +956,33 @@ if(KOKKOS_ENABLE_LIBDL)
     target_compile_features(kokkosprinter-tool PUBLIC cxx_std_14)
   endif()
 
+  kokkos_add_test_library(kokkos-empty-profiling-tool SHARED SOURCES tools/empty-tool.cpp)
+
   kokkos_add_test_executable(ProfilingAllCalls tools/TestAllCalls.cpp)
 
-  kokkos_add_test_executable(ToolsInitialization UnitTestMain.cpp tools/TestToolsInitialization.cpp)
+  # FIXME_NEXTSILICON: requires parallel_reduce
+  if(NOT KOKKOS_ENABLE_NEXTSILICON)
+    kokkos_add_test_executable(ToolsInitialization UnitTestMain.cpp tools/TestToolsInitialization.cpp)
+  endif()
+
+  kokkos_add_test_executable(EmptyProfilingLibraryDeathTest UnitTestMain.cpp tools/TestEmptyProfilingLibrary.cpp)
 
   set(ADDRESS_REGEX "0x[0-9a-f]*")
   set(MEMSPACE_REGEX "[HC][ou][sd][ta][a-zA-Z]*")
   set(SIZE_REGEX "[0-9]*")
   set(SKIP_SCRATCH_INITIALIZATION_REGEX ".*")
 
+  # check that loading a library with no profiling callbacks produces an error
+  kokkos_add_test(
+    SKIP_TRIBITS
+    NAME
+    ProfilingTestErrorNoCallbacks
+    EXE
+    EmptyProfilingLibraryDeathTest
+    TOOL
+    kokkos-empty-profiling-tool
+  )
+
   # check help works via environment variable
   kokkos_add_test(
     SKIP_TRIBITS
diff --git a/lib/kokkos/core/unit_test/KokkosTest_Utils.hpp b/lib/kokkos/core/unit_test/KokkosTest_Utils.hpp
new file mode 100644
index 00000000000..124f98f766d
--- /dev/null
+++ b/lib/kokkos/core/unit_test/KokkosTest_Utils.hpp
@@ -0,0 +1,115 @@
+// SPDX-License-Identifier: Apache-2.0 WITH LLVM-exception
+// SPDX-FileCopyrightText: Copyright Contributors to the Kokkos project
+
+#ifndef KOKKOSTEST_UTILS_HPP
+#define KOKKOSTEST_UTILS_HPP
+
+#include <Kokkos_Macros.hpp>
+#ifdef KOKKOS_ENABLE_EXPERIMENTAL_CXX20_MODULES
+import kokkos.core;
+#else
+#include <Kokkos_Core.hpp>
+#endif
+
+#include <type_traits>
+
+namespace KokkosTest {
+
+struct FloatingPointComparison {
+ private:
+  template <class T>
+  KOKKOS_FUNCTION static double eps(T) {
+    return DBL_EPSILON;
+  }
+
+#if !KOKKOS_HALF_T_IS_FLOAT
+  KOKKOS_FUNCTION static Kokkos::Experimental::half_t eps(
+      Kokkos::Experimental::half_t) {
+// FIXME_NVHPC compile-time error
+#ifdef KOKKOS_COMPILER_NVHPC
+    return 0.0009765625F;
+#else
+    return Kokkos::Experimental::epsilon<Kokkos::Experimental::half_t>::value;
+#endif
+  }
+#endif
+
+#if !KOKKOS_BHALF_T_IS_FLOAT
+  KOKKOS_FUNCTION
+  Kokkos::Experimental::bhalf_t static eps(Kokkos::Experimental::bhalf_t) {
+// FIXME_NVHPC compile-time error
+#ifdef KOKKOS_COMPILER_NVHPC
+    return 0.0078125;
+#else
+    return Kokkos::Experimental::epsilon<Kokkos::Experimental::bhalf_t>::value;
+#endif
+  }
+#endif
+
+  KOKKOS_FUNCTION static double eps(float) { return FLT_EPSILON; }
+
+// POWER9 gives unexpected values with LDBL_EPSILON issues
+// https://stackoverflow.com/questions/68960416/ppc64-long-doubles-machine-epsilon-calculation
+#if defined(KOKKOS_ARCH_POWER9) || defined(KOKKOS_ARCH_POWER8)
+  KOKKOS_FUNCTION static double eps(long double) { return DBL_EPSILON; }
+#else
+  KOKKOS_FUNCTION static double eps(long double) { return LDBL_EPSILON; }
+#endif
+
+  // Using absolute here instead of abs, since we actually test abs ...
+  template <class T>
+  KOKKOS_FUNCTION static T absolute(T val) {
+    if constexpr (std::is_signed_v<T>) {
+      return val < T(0) ? -val : val;
+    }
+    return val;
+  }
+
+ public:
+  template <class FPT>
+  KOKKOS_FUNCTION static bool compare_near_zero(FPT const& fpv, int ulp) {
+    auto abs_tol = eps(fpv) * ulp;
+
+    bool ar = absolute(fpv) <= abs_tol;
+    if (!ar) {
+      Kokkos::printf("absolute value exceeds tolerance [|%e| > %e]\n",
+                     (double)fpv, (double)abs_tol);
+    }
+
+    return ar;
+  }
+
+  template <class Lhs, class Rhs>
+  KOKKOS_FUNCTION static bool compare(Lhs const& lhs, Rhs const& rhs, int ulp) {
+    if (lhs == 0) {
+      return compare_near_zero(rhs, ulp);
+    } else if (rhs == 0) {
+      return compare_near_zero(lhs, ulp);
+    } else {
+      auto rel_tol     = (eps(lhs) < eps(rhs) ? eps(lhs) : eps(rhs)) * ulp;
+      double abs_diff  = static_cast<double>(rhs > lhs ? rhs - lhs : lhs - rhs);
+      double min_denom = static_cast<double>(
+          absolute(rhs) < absolute(lhs) ? absolute(rhs) : absolute(lhs));
+      double rel_diff = abs_diff / min_denom;
+      bool ar         = rel_diff <= rel_tol;
+      if (!ar) {
+        Kokkos::printf("relative difference exceeds tolerance [%e > %e]\n",
+                       (double)rel_diff, (double)rel_tol);
+      }
+
+      return ar;
+    }
+  }
+};
+
+struct IntegerComparison {
+  template <class Lhs, class Rhs>
+  KOKKOS_FUNCTION bool compare(Lhs const& lhs, Rhs const& rhs) const {
+    static_assert(std::is_integral_v<Lhs>);
+    static_assert(std::is_integral_v<Rhs>);
+    return lhs == rhs;
+  }
+};
+
+}  // namespace KokkosTest
+#endif
diff --git a/lib/kokkos/core/unit_test/TestBitManipulation.cpp b/lib/kokkos/core/unit_test/TestBitManipulation.cpp
index b6adbbe912e..731729990a7 100644
--- a/lib/kokkos/core/unit_test/TestBitManipulation.cpp
+++ b/lib/kokkos/core/unit_test/TestBitManipulation.cpp
@@ -28,8 +28,8 @@ constexpr auto test_rotl(UInt x) -> decltype(Kokkos::rotl(x, 0)) {
   static_assert(noexcept(rotl(x, 0)));
   static_assert(std::is_same_v<decltype(rotl(x, 0)), UInt>);
 
-  constexpr auto dig = Kokkos::Experimental::digits_v<UInt>;
-  constexpr auto max = Kokkos::Experimental::finite_max_v<UInt>;
+  constexpr auto dig = Kokkos::digits_v<UInt>;
+  constexpr auto max = Kokkos::finite_max_v<UInt>;
 
   static_assert(rotl(UInt(0), 0) == 0);
   static_assert(rotl(UInt(0), 1) == 0);
@@ -76,8 +76,8 @@ constexpr auto test_rotr(UInt x) -> decltype(Kokkos::rotr(x, 0)) {
   static_assert(noexcept(rotr(x, 0)));
   static_assert(std::is_same_v<decltype(rotr(x, 0)), UInt>);
 
-  constexpr auto dig     = Kokkos::Experimental::digits_v<UInt>;
-  constexpr auto max     = Kokkos::Experimental::finite_max_v<UInt>;
+  constexpr auto dig     = Kokkos::digits_v<UInt>;
+  constexpr auto max     = Kokkos::finite_max_v<UInt>;
   constexpr auto highbit = rotr(UInt(1), 1);
 
   static_assert(rotr(UInt(0), 0) == 0);
@@ -127,8 +127,8 @@ constexpr auto test_countl_zero(UInt x) -> decltype(Kokkos::countl_zero(x)) {
   static_assert(noexcept(countl_zero(x)));
   static_assert(std::is_same_v<decltype(countl_zero(x)), int>);
 
-  constexpr auto dig = Kokkos::Experimental::digits_v<UInt>;
-  constexpr auto max = Kokkos::Experimental::finite_max_v<UInt>;
+  constexpr auto dig = Kokkos::digits_v<UInt>;
+  constexpr auto max = Kokkos::finite_max_v<UInt>;
 
   static_assert(countl_zero(UInt(0)) == dig);
   static_assert(countl_zero(UInt(1)) == dig - 1);
@@ -156,8 +156,8 @@ constexpr auto test_countl_one(UInt x) -> decltype(Kokkos::countl_one(x)) {
   static_assert(noexcept(countl_one(x)));
   static_assert(std::is_same_v<decltype(countl_one(x)), int>);
 
-  constexpr auto dig = Kokkos::Experimental::digits_v<UInt>;
-  constexpr auto max = Kokkos::Experimental::finite_max_v<UInt>;
+  constexpr auto dig = Kokkos::digits_v<UInt>;
+  constexpr auto max = Kokkos::finite_max_v<UInt>;
 
   static_assert(countl_one(UInt(0)) == 0);
   static_assert(countl_one(UInt(1)) == 0);
@@ -200,8 +200,8 @@ constexpr auto test_countr_zero(UInt x) -> decltype(Kokkos::countr_zero(x)) {
   static_assert(noexcept(countr_zero(x)));
   static_assert(std::is_same_v<decltype(countr_zero(x)), int>);
 
-  constexpr auto dig = Kokkos::Experimental::digits_v<UInt>;
-  constexpr auto max = Kokkos::Experimental::finite_max_v<UInt>;
+  constexpr auto dig = Kokkos::digits_v<UInt>;
+  constexpr auto max = Kokkos::finite_max_v<UInt>;
 
   static_assert(countr_zero(UInt(0)) == dig);
   static_assert(countr_zero(UInt(1)) == 0);
@@ -232,8 +232,8 @@ constexpr auto test_countr_one(UInt x) -> decltype(Kokkos::countr_one(x)) {
   static_assert(noexcept(countr_one(x)));
   static_assert(std::is_same_v<decltype(countr_one(x)), int>);
 
-  constexpr auto dig = Kokkos::Experimental::digits_v<UInt>;
-  constexpr auto max = Kokkos::Experimental::finite_max_v<UInt>;
+  constexpr auto dig = Kokkos::digits_v<UInt>;
+  constexpr auto max = Kokkos::finite_max_v<UInt>;
 
   static_assert(countr_one(UInt(0)) == 0);
   static_assert(countr_one(UInt(1)) == 1);
@@ -263,8 +263,8 @@ constexpr auto test_popcount(UInt x) -> decltype(Kokkos::popcount(x)) {
   static_assert(noexcept(popcount(x)));
   static_assert(std::is_same_v<decltype(popcount(x)), int>);
 
-  constexpr auto dig = Kokkos::Experimental::digits_v<UInt>;
-  constexpr auto max = Kokkos::Experimental::finite_max_v<UInt>;
+  constexpr auto dig = Kokkos::digits_v<UInt>;
+  constexpr auto max = Kokkos::finite_max_v<UInt>;
 
   static_assert(popcount(UInt(0)) == 0);
   static_assert(popcount(UInt(1)) == 1);
@@ -306,7 +306,7 @@ constexpr auto test_has_single_bit(UInt x)
   static_assert(has_single_bit(UInt(8)));
   static_assert(!has_single_bit(UInt(9)));
 
-  constexpr auto max = Kokkos::Experimental::finite_max_v<UInt>;
+  constexpr auto max = Kokkos::finite_max_v<UInt>;
   static_assert(!has_single_bit(max));
   constexpr UInt one = 1;
   static_assert(has_single_bit(UInt(one << 0)));
@@ -330,7 +330,7 @@ constexpr auto test_bit_floor(UInt x) -> decltype(Kokkos::bit_floor(x)) {
   static_assert(noexcept(bit_floor(x)));
   static_assert(std::is_same_v<decltype(bit_floor(x)), UInt>);
 
-  constexpr auto max = Kokkos::Experimental::finite_max_v<UInt>;
+  constexpr auto max = Kokkos::finite_max_v<UInt>;
 
   static_assert(bit_floor(UInt(0)) == 0);
   static_assert(bit_floor(UInt(1)) == 1);
@@ -394,8 +394,8 @@ constexpr auto test_bit_width(UInt x) -> decltype(Kokkos::bit_width(x)) {
   static_assert(noexcept(bit_width(x)));
   static_assert(std::is_same_v<decltype(bit_width(x)), int>);
 
-  constexpr auto dig = Kokkos::Experimental::digits_v<UInt>;
-  constexpr auto max = Kokkos::Experimental::finite_max_v<UInt>;
+  constexpr auto dig = Kokkos::digits_v<UInt>;
+  constexpr auto max = Kokkos::finite_max_v<UInt>;
 
   static_assert(bit_width(UInt(0)) == 0);
   static_assert(bit_width(UInt(1)) == 1);
diff --git a/lib/kokkos/core/unit_test/TestBitManipulationBuiltins.hpp b/lib/kokkos/core/unit_test/TestBitManipulationBuiltins.hpp
index 6618ef2cd5f..425779803d5 100644
--- a/lib/kokkos/core/unit_test/TestBitManipulationBuiltins.hpp
+++ b/lib/kokkos/core/unit_test/TestBitManipulationBuiltins.hpp
@@ -90,7 +90,7 @@ void test_bit_manip_countl_zero() {
   using Kokkos::Experimental::countl_zero_builtin;
   static_assert(noexcept(countl_zero_builtin(UInt())));
   static_assert(std::is_same_v<decltype(countl_zero_builtin(UInt())), int>);
-  constexpr auto max = Kokkos::Experimental::finite_max_v<UInt>;
+  constexpr auto max = Kokkos::finite_max_v<UInt>;
   TEST_BIT_MANIP_FUNCTION(countl_zero)
   ({
       UInt(0),
@@ -130,8 +130,8 @@ void test_bit_manip_countl_one() {
   using Kokkos::Experimental::countl_one_builtin;
   static_assert(noexcept(countl_one_builtin(UInt())));
   static_assert(std::is_same_v<decltype(countl_one_builtin(UInt())), int>);
-  constexpr auto dig = Kokkos::Experimental::digits_v<UInt>;
-  constexpr auto max = Kokkos::Experimental::finite_max_v<UInt>;
+  constexpr auto dig = Kokkos::digits_v<UInt>;
+  constexpr auto max = Kokkos::finite_max_v<UInt>;
   TEST_BIT_MANIP_FUNCTION(countl_one)
   ({
       // clang-format off
@@ -190,7 +190,7 @@ void test_bit_manip_countr_zero() {
   using Kokkos::Experimental::countr_zero_builtin;
   static_assert(noexcept(countr_zero_builtin(UInt())));
   static_assert(std::is_same_v<decltype(countr_zero_builtin(UInt())), int>);
-  constexpr auto max = Kokkos::Experimental::finite_max_v<UInt>;
+  constexpr auto max = Kokkos::finite_max_v<UInt>;
   TEST_BIT_MANIP_FUNCTION(countr_zero)
   ({
       UInt(0),
@@ -237,7 +237,7 @@ void test_bit_manip_countr_one() {
   using Kokkos::Experimental::countr_one_builtin;
   static_assert(noexcept(countr_one_builtin(UInt())));
   static_assert(std::is_same_v<decltype(countr_one_builtin(UInt())), int>);
-  constexpr auto max = Kokkos::Experimental::finite_max_v<UInt>;
+  constexpr auto max = Kokkos::finite_max_v<UInt>;
   TEST_BIT_MANIP_FUNCTION(countr_one)
   ({
       UInt(0),
@@ -283,7 +283,7 @@ void test_bit_manip_popcount() {
   using Kokkos::Experimental::popcount_builtin;
   static_assert(noexcept(popcount_builtin(UInt())));
   static_assert(std::is_same_v<decltype(popcount_builtin(UInt())), int>);
-  constexpr auto max = Kokkos::Experimental::finite_max_v<UInt>;
+  constexpr auto max = Kokkos::finite_max_v<UInt>;
   TEST_BIT_MANIP_FUNCTION(popcount)
   ({
       UInt(0),
@@ -323,7 +323,7 @@ void test_bit_manip_has_single_bit() {
   using Kokkos::Experimental::has_single_bit_builtin;
   static_assert(noexcept(has_single_bit_builtin(UInt())));
   static_assert(std::is_same_v<decltype(has_single_bit_builtin(UInt())), bool>);
-  constexpr auto max = Kokkos::Experimental::finite_max_v<UInt>;
+  constexpr auto max = Kokkos::finite_max_v<UInt>;
   constexpr UInt one = 1;
   TEST_BIT_MANIP_FUNCTION(has_single_bit)
   ({
@@ -372,7 +372,7 @@ void test_bit_manip_bit_floor() {
   using Kokkos::Experimental::bit_floor_builtin;
   static_assert(noexcept(bit_floor_builtin(UInt())));
   static_assert(std::is_same_v<decltype(bit_floor_builtin(UInt())), UInt>);
-  constexpr auto max = Kokkos::Experimental::finite_max_v<UInt>;
+  constexpr auto max = Kokkos::finite_max_v<UInt>;
   TEST_BIT_MANIP_FUNCTION(bit_floor)
   ({
       UInt(0),
@@ -463,7 +463,7 @@ void test_bit_manip_bit_width() {
   using Kokkos::Experimental::bit_width_builtin;
   static_assert(noexcept(bit_width_builtin(UInt())));
   static_assert(std::is_same_v<decltype(bit_width_builtin(UInt())), int>);
-  constexpr auto max = Kokkos::Experimental::finite_max_v<UInt>;
+  constexpr auto max = Kokkos::finite_max_v<UInt>;
   TEST_BIT_MANIP_FUNCTION(bit_width)
   ({
       UInt(0),
@@ -564,8 +564,8 @@ void test_bit_manip_rotl() {
   using Kokkos::Experimental::rotl_builtin;
   static_assert(noexcept(rotl_builtin(UInt(), 0)));
   static_assert(std::is_same_v<decltype(rotl_builtin(UInt(), 0)), UInt>);
-  constexpr auto dig = Kokkos::Experimental::digits_v<UInt>;
-  constexpr auto max = Kokkos::Experimental::finite_max_v<UInt>;
+  constexpr auto dig = Kokkos::digits_v<UInt>;
+  constexpr auto max = Kokkos::finite_max_v<UInt>;
   TEST_BIT_ROTATE_FUNCTION(rotl)
   ({
       // clang-format off
@@ -626,8 +626,8 @@ void test_bit_manip_rotr() {
   using Kokkos::Experimental::rotr_builtin;
   static_assert(noexcept(rotr_builtin(UInt(), 0)));
   static_assert(std::is_same_v<decltype(rotr_builtin(UInt(), 0)), UInt>);
-  constexpr auto dig = Kokkos::Experimental::digits_v<UInt>;
-  constexpr auto max = Kokkos::Experimental::finite_max_v<UInt>;
+  constexpr auto dig = Kokkos::digits_v<UInt>;
+  constexpr auto max = Kokkos::finite_max_v<UInt>;
   TEST_BIT_ROTATE_FUNCTION(rotr)
   ({
       // clang-format off
diff --git a/lib/kokkos/core/unit_test/TestCommonPolicyInterface.hpp b/lib/kokkos/core/unit_test/TestCommonPolicyInterface.hpp
index d1bdf32c9a5..4fc57e8cec4 100644
--- a/lib/kokkos/core/unit_test/TestCommonPolicyInterface.hpp
+++ b/lib/kokkos/core/unit_test/TestCommonPolicyInterface.hpp
@@ -11,9 +11,12 @@ import kokkos.core_impl;
 
 namespace {
 
+template <typename T>
+concept ExpectedExecTypeIsVoid = std::is_void_v<T>;
+
 template <typename Policy, typename ExpectedExecutionSpace,
           typename ExpectedIndexType, typename ExpectedScheduleType,
-          typename ExpectedWorkTag>
+          typename ExpectedWorkTag, ExpectedExecTypeIsVoid ExpectedExecType>
 constexpr bool compile_time_test() {
   using execution_space = typename Policy::execution_space;
   using index_type      = typename Policy::index_type;
@@ -25,6 +28,20 @@ constexpr bool compile_time_test() {
   static_assert(std::is_same_v<schedule_type, ExpectedScheduleType>);
   static_assert(std::is_same_v<work_tag, ExpectedWorkTag>);
 
+  static_assert(std::is_void_v<typename Policy::traits::team_handle>);
+  static_assert(
+      std::is_same_v<typename Policy::traits::execution_type, execution_space>);
+
+  return true;
+}
+
+template <typename Policy, typename ExpectedExecutionSpace,
+          typename ExpectedIndexType, typename ExpectedScheduleType,
+          typename ExpectedWorkTag, typename ExpectedExecType>
+constexpr bool compile_time_test() {
+  static_assert(
+      std::same_as<typename Policy::execution_type, ExpectedExecType>);
+  static_assert(std::same_as<typename Policy::index_type, ExpectedIndexType>);
   return true;
 }
 
@@ -38,26 +55,38 @@ constexpr bool test_compile_time_parameters() {
 
   using TestExecSpace    = TEST_EXECSPACE;
   using DefaultExecSpace = Kokkos::DefaultExecutionSpace;
-  using TestIndex        = TestExecSpace::size_type;
-  using DefaultIndex     = DefaultExecSpace::size_type;
+  using TestIndex        = TestExecSpace::index_type;
+  using DefaultIndex     = DefaultExecSpace::index_type;
   using LongIndex        = Kokkos::IndexType<long>;
   using StaticSchedule   = Kokkos::Schedule<Kokkos::Static>;
   using DynamicSchedule  = Kokkos::Schedule<Kokkos::Dynamic>;
+  using ExecutionHandle  = Kokkos::TeamPolicy<>::member_type;
 
   // clang-format off
-  compile_time_test<PolicyType<                                                            Args...>, DefaultExecSpace, DefaultIndex, StaticSchedule,  void   >();
-  compile_time_test<PolicyType<TestExecSpace,                                              Args...>, TestExecSpace,    TestIndex,    StaticSchedule,  void   >();
-  compile_time_test<PolicyType<DynamicSchedule,                                            Args...>, DefaultExecSpace, DefaultIndex, DynamicSchedule, void   >();
-  compile_time_test<PolicyType<TestExecSpace,   DynamicSchedule,                           Args...>, TestExecSpace,    TestIndex,    DynamicSchedule, void   >();
-  compile_time_test<PolicyType<DynamicSchedule, LongIndex,                                 Args...>, DefaultExecSpace, long,         DynamicSchedule, void   >();
-  compile_time_test<PolicyType<LongIndex,       DynamicSchedule,                           Args...>, DefaultExecSpace, long,         DynamicSchedule, void   >();
-  compile_time_test<PolicyType<TestExecSpace,   DynamicSchedule, LongIndex,                Args...>, TestExecSpace,    long,         DynamicSchedule, void   >();
-  compile_time_test<PolicyType<LongIndex,       TestExecSpace,   DynamicSchedule,          Args...>, TestExecSpace,    long,         DynamicSchedule, void   >();
-  compile_time_test<PolicyType<DynamicSchedule, LongIndex,       SomeTag,                  Args...>, DefaultExecSpace, long,         DynamicSchedule, SomeTag>();
-  compile_time_test<PolicyType<SomeTag,         DynamicSchedule, LongIndex,                Args...>, DefaultExecSpace, long,         DynamicSchedule, SomeTag>();
-  compile_time_test<PolicyType<TestExecSpace,   DynamicSchedule, LongIndex, SomeTag,       Args...>, TestExecSpace,    long,         DynamicSchedule, SomeTag>();
-  compile_time_test<PolicyType<DynamicSchedule, TestExecSpace,   LongIndex, SomeTag,       Args...>, TestExecSpace,    long,         DynamicSchedule, SomeTag>();
-  compile_time_test<PolicyType<SomeTag,         DynamicSchedule, LongIndex, TestExecSpace, Args...>, TestExecSpace,    long,         DynamicSchedule, SomeTag>();
+  compile_time_test<PolicyType<                                                            Args...>, DefaultExecSpace, DefaultIndex, StaticSchedule,  void   , void>();
+  compile_time_test<PolicyType<TestExecSpace,                                              Args...>, TestExecSpace,    TestIndex,    StaticSchedule,  void   , void>();
+  compile_time_test<PolicyType<DynamicSchedule,                                            Args...>, DefaultExecSpace, DefaultIndex, DynamicSchedule, void   , void>();
+  compile_time_test<PolicyType<TestExecSpace,   DynamicSchedule,                           Args...>, TestExecSpace,    TestIndex,    DynamicSchedule, void   , void>();
+  compile_time_test<PolicyType<DynamicSchedule, LongIndex,                                 Args...>, DefaultExecSpace, long,         DynamicSchedule, void   , void>();
+  compile_time_test<PolicyType<LongIndex,       DynamicSchedule,                           Args...>, DefaultExecSpace, long,         DynamicSchedule, void   , void>();
+  compile_time_test<PolicyType<TestExecSpace,   DynamicSchedule, LongIndex,                Args...>, TestExecSpace,    long,         DynamicSchedule, void   , void>();
+  compile_time_test<PolicyType<LongIndex,       TestExecSpace,   DynamicSchedule,          Args...>, TestExecSpace,    long,         DynamicSchedule, void   , void>();
+  compile_time_test<PolicyType<DynamicSchedule, LongIndex,       SomeTag,                  Args...>, DefaultExecSpace, long,         DynamicSchedule, SomeTag, void>();
+  compile_time_test<PolicyType<SomeTag,         DynamicSchedule, LongIndex,                Args...>, DefaultExecSpace, long,         DynamicSchedule, SomeTag, void>();
+  compile_time_test<PolicyType<TestExecSpace,   DynamicSchedule, LongIndex, SomeTag,       Args...>, TestExecSpace,    long,         DynamicSchedule, SomeTag, void>();
+  compile_time_test<PolicyType<DynamicSchedule, TestExecSpace,   LongIndex, SomeTag,       Args...>, TestExecSpace,    long,         DynamicSchedule, SomeTag, void>();
+  compile_time_test<PolicyType<SomeTag,         DynamicSchedule, LongIndex, TestExecSpace, Args...>, TestExecSpace,    long,         DynamicSchedule, SomeTag, void>();
+  compile_time_test<PolicyType<SomeTag,         DynamicSchedule, LongIndex, TestExecSpace, Args...>, TestExecSpace,    long,         DynamicSchedule, SomeTag, void>();
+
+  compile_time_test<PolicyType<ExecutionHandle,                                            Args...>, TestExecSpace,    DefaultIndex, void,            void,    ExecutionHandle>();
+  compile_time_test<PolicyType<ExecutionHandle,                  SomeTag,                  Args...>, TestExecSpace,    DefaultIndex, void,            SomeTag, ExecutionHandle>();
+  compile_time_test<PolicyType<ExecutionHandle, DynamicSchedule,                           Args...>, TestExecSpace,    DefaultIndex, DynamicSchedule, void,    ExecutionHandle>();
+  compile_time_test<PolicyType<ExecutionHandle, DynamicSchedule, SomeTag,                  Args...>, TestExecSpace,    DefaultIndex, DynamicSchedule, SomeTag, ExecutionHandle>();
+  compile_time_test<PolicyType<ExecutionHandle, DynamicSchedule, SomeTag, LongIndex,       Args...>, TestExecSpace,    long,         DynamicSchedule, SomeTag, ExecutionHandle>();
+  compile_time_test<PolicyType<ExecutionHandle, DynamicSchedule,          LongIndex,       Args...>, TestExecSpace,    long,         DynamicSchedule, SomeTag, ExecutionHandle>();
+  compile_time_test<PolicyType<ExecutionHandle, SomeTag, DynamicSchedule, LongIndex,       Args...>, TestExecSpace,    long,         DynamicSchedule, SomeTag, ExecutionHandle>();
+  compile_time_test<PolicyType<SomeTag, ExecutionHandle, DynamicSchedule, LongIndex,       Args...>, TestExecSpace,    long,         DynamicSchedule, SomeTag, ExecutionHandle>();
+  compile_time_test<PolicyType<SomeTag, DynamicSchedule, ExecutionHandle, LongIndex,       Args...>, TestExecSpace,    long,         DynamicSchedule, SomeTag, ExecutionHandle>();
   // clang-format on
 
   return true;
diff --git a/lib/kokkos/core/unit_test/TestCreateMirror.cpp b/lib/kokkos/core/unit_test/TestCreateMirror.cpp
index c3bd6c1ffa2..3aa3166f3f5 100644
--- a/lib/kokkos/core/unit_test/TestCreateMirror.cpp
+++ b/lib/kokkos/core/unit_test/TestCreateMirror.cpp
@@ -66,6 +66,7 @@ void test_create_mirror_properties(const View& view) {
   check_memory_space(create_mirror_view(view_alloc(DefaultExecutionSpace{},                          DeviceMemorySpace{}), view), DeviceMemorySpace{});
 
   // create_mirror_view_and_copy
+  check_memory_space(create_mirror_view_and_copy(                     view), host_mirror_test_space(view));
   check_memory_space(create_mirror_view_and_copy(HostSpace{},         view), HostSpace{});
   check_memory_space(create_mirror_view_and_copy(DeviceMemorySpace{}, view), DeviceMemorySpace{});
 
diff --git a/lib/kokkos/core/unit_test/TestDeepCopy_SameArgument.hpp b/lib/kokkos/core/unit_test/TestDeepCopy_SameArgument.hpp
new file mode 100644
index 00000000000..83c38f26ccf
--- /dev/null
+++ b/lib/kokkos/core/unit_test/TestDeepCopy_SameArgument.hpp
@@ -0,0 +1,55 @@
+// SPDX-License-Identifier: Apache-2.0 WITH LLVM-exception
+// SPDX-FileCopyrightText: Copyright Contributors to the Kokkos project
+
+#include <gtest/gtest.h>
+
+#include <Kokkos_Macros.hpp>
+#ifdef KOKKOS_ENABLE_EXPERIMENTAL_CXX20_MODULES
+import kokkos.core;
+#else
+#include <Kokkos_Core.hpp>
+#endif
+
+namespace {
+
+template <class View>
+void test_deep_copy_same_argument(View v) {
+  auto v_h = Kokkos::create_mirror_view(v);
+  EXPECT_NO_THROW(Kokkos::deep_copy(v, v_h));
+  EXPECT_NO_THROW(Kokkos::deep_copy(v_h, v));
+#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_5
+  EXPECT_NO_THROW(Kokkos::deep_copy(v, v));
+  EXPECT_NO_THROW(Kokkos::deep_copy(v_h, v_h));
+#else
+  EXPECT_DEATH(Kokkos::deep_copy(v, v),
+               "Kokkos ERROR: deep_copy\\(\\) source and "
+               "destination View arguments are identical");
+  EXPECT_DEATH(Kokkos::deep_copy(v_h, v_h),
+               "Kokkos ERROR: deep_copy\\(\\) source and "
+               "destination View arguments are identical");
+#endif
+
+  TEST_EXECSPACE exec;
+  EXPECT_NO_THROW(Kokkos::deep_copy(exec, v, v_h));
+  EXPECT_NO_THROW(Kokkos::deep_copy(exec, v_h, v));
+#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_5
+  EXPECT_NO_THROW(Kokkos::deep_copy(exec, v, v));
+  EXPECT_NO_THROW(Kokkos::deep_copy(exec, v_h, v_h));
+#else
+  EXPECT_DEATH(Kokkos::deep_copy(exec, v, v),
+               "Kokkos ERROR: deep_copy\\(\\) source and "
+               "destination View arguments are identical");
+  EXPECT_DEATH(Kokkos::deep_copy(exec, v_h, v_h),
+               "Kokkos ERROR: deep_copy\\(\\) source and "
+               "destination View arguments are identical");
+#endif
+}
+
+TEST(TEST_CATEGORY_DEATH, deep_copy_same_view) {
+  ::testing::FLAGS_gtest_death_test_style = "threadsafe";
+
+  test_deep_copy_same_argument(Kokkos::View<double, TEST_EXECSPACE>("v0"));
+  test_deep_copy_same_argument(Kokkos::View<int*, TEST_EXECSPACE>("v1", 10));
+}
+
+}  // namespace
diff --git a/lib/kokkos/core/unit_test/TestExecSpaceThreadSafety.hpp b/lib/kokkos/core/unit_test/TestExecSpaceThreadSafety.hpp
index f38913a4e26..122539c2332 100644
--- a/lib/kokkos/core/unit_test/TestExecSpaceThreadSafety.hpp
+++ b/lib/kokkos/core/unit_test/TestExecSpaceThreadSafety.hpp
@@ -8,6 +8,7 @@ import kokkos.core;
 #include <Kokkos_Core.hpp>
 #endif
 #include <thread>
+#include <utility>  // std::min
 
 #ifdef KOKKOS_ENABLE_OPENMP
 #include <omp.h>
@@ -15,18 +16,12 @@ import kokkos.core;
 
 namespace {
 
-#ifdef KOKKOS_COMPILER_NVHPC
-#define THREAD_SAFETY_TEST_UNREACHABLE() __builtin_unreachable()
-#else
-#define THREAD_SAFETY_TEST_UNREACHABLE() static_assert(true)
-#endif
-
 #ifdef KOKKOS_ENABLE_OPENACC  // FIXME_OPENACC
 #define KOKKOS_TEST_SKIP_IF_OPENACC()                                       \
   GTEST_SKIP()                                                              \
       << "skipping OpenACC test since unsupported host-side atomics cause " \
          "race conditions during shared allocation reference counting";     \
-  THREAD_SAFETY_TEST_UNREACHABLE();
+  KOKKOS_IMPL_UNREACHABLE();
 #else
 #define KOKKOS_TEST_SKIP_IF_OPENACC()
 #endif
@@ -345,6 +340,63 @@ TEST(TEST_CATEGORY, exec_space_thread_safety_range_scan) {
   run_exec_space_thread_safety_range_scan();
 }
 
+void run_exec_space_thread_safety_range_scan_different_sizes() {
+  const int n_threads = 8;
+
+  bool failed      = false;
+  auto test_lambda = [&](int begin, int end) {
+    for (int size = begin; size < end; size += 100) {
+      Kokkos::View<int *, TEST_EXECSPACE::memory_space> src("src", size);
+      Kokkos::View<int *, TEST_EXECSPACE::memory_space> dst("dst", size);
+
+      TEST_EXECSPACE exec;
+      Kokkos::deep_copy(exec, src, 1);
+
+      int result;
+      Kokkos::parallel_scan(
+          Kokkos::RangePolicy(exec, 0, size),
+          KOKKOS_LAMBDA(size_t i, int &update, bool final_pass) {
+            update += src[i];
+            if (final_pass) {
+              dst[i] = update;
+            }
+          },
+          result);
+      exec.fence();
+      if (result != size && size != 0) {
+        Kokkos::printf("size %d, wrong result %d\n", size, result);
+        Kokkos::atomic_store(&failed, true);
+      }
+    }
+  };
+
+  std::vector<std::thread> runners;
+  for (int i = 0; i < n_threads; ++i)
+    runners.emplace_back(test_lambda, i * (10000 / n_threads),
+                         (i + 1) * (10000 / n_threads));
+
+  for (auto &t : runners) t.join();
+
+  ASSERT_FALSE(failed);
+}
+
+TEST(TEST_CATEGORY, exec_space_thread_safety_range_scan_different_sizes) {
+  KOKKOS_TEST_SKIP_IF_NEEDED();
+#ifdef KOKKOS_ENABLE_OPENMP
+  if (std::is_same_v<TEST_EXECSPACE, Kokkos::OpenMP>)
+    GTEST_SKIP() << "Test can't use the OpenMP backend" << std::endl;
+#endif
+#ifdef KOKKOS_ENABLE_HPX
+  if (std::is_same_v<TEST_EXECSPACE, Kokkos::Experimental::HPX>)
+    GTEST_SKIP() << "Test can't use the HPX backend" << std::endl;
+#endif
+#ifdef KOKKOS_ENABLE_THREADS
+  if (std::is_same_v<TEST_EXECSPACE, Kokkos::Threads>)
+    GTEST_SKIP() << "Test can't use the Threads backend" << std::endl;
+#endif
+  run_exec_space_thread_safety_range_scan_different_sizes();
+}
+
 #undef KOKKOS_TEST_SKIP_IF_NEEDED
 #undef KOKKOS_TEST_SKIP_IF_ATOMICS_BYPASS
 #undef KOKKOS_TEST_SKIP_IF_SYCL_OUT_OF_ORDER_QUEUES
diff --git a/lib/kokkos/core/unit_test/TestFunctionAnnotationMacros.hpp b/lib/kokkos/core/unit_test/TestFunctionAnnotationMacros.hpp
new file mode 100644
index 00000000000..b7238c622b6
--- /dev/null
+++ b/lib/kokkos/core/unit_test/TestFunctionAnnotationMacros.hpp
@@ -0,0 +1,177 @@
+// SPDX-License-Identifier: Apache-2.0 WITH LLVM-exception
+// SPDX-FileCopyrightText: Copyright Contributors to the Kokkos project
+
+#include <Kokkos_Macros.hpp>
+#include <Kokkos_Core.hpp>
+
+#ifndef KOKKOS_FUNCTION
+static_assert(false, "KOKKOS_FUNCTION macro is not defined!");
+#endif
+
+#ifndef KOKKOS_INLINE_FUNCTION
+static_assert(false, "KOKKOS_INLINE_FUNCTION macro is not defined!");
+#endif
+
+#ifndef KOKKOS_FORCEINLINE_FUNCTION
+static_assert(false, "KOKKOS_FORCEINLINE_FUNCTION macro is not defined!");
+#endif
+
+#ifndef KOKKOS_RELOCATABLE_FUNCTION
+static_assert(false, "KOKKOS_RELOCATABLE_FUNCTION macro is not defined!");
+#endif
+
+#ifndef KOKKOS_INLINE_FUNCTION_DELETED
+static_assert(false, "KOKKOS_INLINE_FUNCTION_DELETED macro is not defined!");
+#endif
+
+#ifndef KOKKOS_DEFAULTED_FUNCTION
+static_assert(false, "KOKKOS_DEFAULTED_FUNCTION macro is not defined!");
+#endif
+
+#ifndef KOKKOS_DEDUCTION_GUIDE
+static_assert(false, "KOKKOS_DEDUCTION_GUIDE macro is not defined!");
+#endif
+
+#ifndef KOKKOS_LAMBDA
+static_assert(false, "KOKKOS_LAMBDA macro is not defined!");
+#endif
+
+#ifndef KOKKOS_CLASS_LAMBDA
+static_assert(false, "KOKKOS_CLASS_LAMBDA macro is not defined!");
+#endif
+
+#ifndef KOKKOS_FORCEINLINE_LAMBDA
+static_assert(false, "KOKKOS_FORCEINLINE_LAMBDA macro is not defined!");
+#endif
+
+#ifndef KOKKOS_FORCEINLINE_CLASS_LAMBDA
+static_assert(false, "KOKKOS_FORCEINLINE_CLASS_LAMBDA macro is not defined!");
+#endif
+
+namespace {
+
+#define KOKKOS_TEST_FUNCTION_ANNOTATION(ANNOTATION)                         \
+  struct Struct_##ANNOTATION {                                              \
+    int m_val = 0;                                                          \
+    static ANNOTATION constexpr int kokkos_function_static() { return 42; } \
+    ANNOTATION static constexpr int static_kokkos_function() { return 42; } \
+    ANNOTATION constexpr int kokkos_function() const { return m_val; }      \
+  };                                                                        \
+  ANNOTATION constexpr int Fun_##ANNOTATION() {                             \
+    Struct_##ANNOTATION fun{42};                                            \
+    return fun.kokkos_function();                                           \
+  }                                                                         \
+  static_assert(Struct_##ANNOTATION::static_kokkos_function() == 42);       \
+  static_assert(Struct_##ANNOTATION::kokkos_function_static() == 42);       \
+  static_assert(Fun_##ANNOTATION() == 42)
+
+KOKKOS_TEST_FUNCTION_ANNOTATION(KOKKOS_FUNCTION);
+KOKKOS_TEST_FUNCTION_ANNOTATION(KOKKOS_INLINE_FUNCTION);
+KOKKOS_TEST_FUNCTION_ANNOTATION(KOKKOS_FORCEINLINE_FUNCTION);
+
+template <class T>
+struct Foo /* NOLINT(cppcoreguidelines-special-member-functions) */ {
+  KOKKOS_INLINE_FUNCTION_DELETED Foo(Foo const&)            = delete;
+  KOKKOS_INLINE_FUNCTION_DELETED Foo& operator-(Foo const&) = delete;
+  KOKKOS_DEFAULTED_FUNCTION Foo()                           = default;
+  T m_val;
+  Foo(T val) : m_val(val) {}
+};
+template <class T>
+KOKKOS_DEDUCTION_GUIDE Foo(T) -> Foo<T>;
+[[maybe_unused]] auto FooDeduced = Foo(3.14);
+
+struct Bar {
+  int m_val = 3;
+  KOKKOS_FUNCTION int fun() const {
+    auto dec = KOKKOS_LAMBDA(int x) { return 2 * x; };
+    auto lam = KOKKOS_CLASS_LAMBDA() { return m_val; };
+    return dec(lam());
+  }
+};
+[[maybe_unused]] auto Fun = Bar{}.fun();
+
+struct AnnotationExamples {
+  int m_value = 0;
+
+  KOKKOS_DEFAULTED_FUNCTION AnnotationExamples()            = default;
+  KOKKOS_INLINE_FUNCTION_DELETED AnnotationExamples(double) = delete;
+
+  KOKKOS_FUNCTION constexpr int kokkos_function(int x) const {
+    return m_value * x;
+  }
+
+  KOKKOS_INLINE_FUNCTION constexpr int kokkos_inline_function(int x) const {
+    return m_value * (x << 1);
+  }
+
+  KOKKOS_FORCEINLINE_FUNCTION constexpr int kokkos_forceinline_function(
+      int x) const {
+    return m_value * (x << 2);
+  }
+
+  KOKKOS_INLINE_FUNCTION int use_class_lambda(int x) const {
+    auto lambda = KOKKOS_CLASS_LAMBDA(int y) { return m_value * (y << 3); };
+    return lambda(x);
+  }
+
+  KOKKOS_FORCEINLINE_FUNCTION int use_class_forceinline_lambda(int x) const {
+    auto lambda = KOKKOS_FORCEINLINE_CLASS_LAMBDA(int y) {
+      return m_value * (y << 4);
+    };
+    return lambda(x);
+  }
+};
+
+template <class Value>
+struct DeductionGuideExample {
+  Value m_value;
+};
+
+template <class Value>
+KOKKOS_DEDUCTION_GUIDE DeductionGuideExample(Value)
+    -> DeductionGuideExample<Value>;
+
+KOKKOS_INLINE_FUNCTION int use_lambda_annotation(int x) {
+  auto lambda = KOKKOS_LAMBDA(int y) { return y << 5; };
+  return lambda(x);
+}
+
+KOKKOS_FORCEINLINE_FUNCTION int use_forceinline_lambda_annotation(int x) {
+  auto lambda = KOKKOS_FORCEINLINE_LAMBDA(int y) { return y << 6; };
+  return lambda(x);
+}
+
+KOKKOS_FUNCTION int use_all_function_annotations() {
+  AnnotationExamples example{};
+  example.m_value = 1;
+
+  int result = 0;
+  result |= example.kokkos_function(1);
+  result |= example.kokkos_inline_function(1);
+  result |= example.kokkos_forceinline_function(1);
+  result |= example.use_class_lambda(1);
+  result |= example.use_class_forceinline_lambda(1);
+  result |= use_lambda_annotation(1);
+  result |= use_forceinline_lambda_annotation(1);
+
+  auto deduced = DeductionGuideExample{1 << 7};
+  result |= deduced.m_value;
+  return result;
+}
+
+void test_function_annotations() {
+  Kokkos::View<int, TEST_EXECSPACE> result("result");
+
+  Kokkos::parallel_for(
+      Kokkos::RangePolicy<TEST_EXECSPACE>(0, 1),
+      KOKKOS_LAMBDA(const int) { result() = use_all_function_annotations(); });
+  Kokkos::fence();
+
+  auto v = Kokkos::create_mirror_view_and_copy(Kokkos::HostSpace{}, result);
+  EXPECT_EQ(v(), (1 << 8) - 1);
+}
+
+TEST(TEST_CATEGORY, function_annotation) { test_function_annotations(); }
+
+}  // namespace
diff --git a/lib/kokkos/core/unit_test/TestGraph.hpp b/lib/kokkos/core/unit_test/TestGraph.hpp
index c27102212a4..9071a8a9f4f 100644
--- a/lib/kokkos/core/unit_test/TestGraph.hpp
+++ b/lib/kokkos/core/unit_test/TestGraph.hpp
@@ -820,20 +820,12 @@ struct ThenFunctor {
   KOKKOS_FUNCTION void operator()(const TimesTwo) const { data() += 2 * value; }
 };
 
-// Supported graph node types.
-enum class GraphNodeType {
-  KERNEL    = 12,
-  AGGREGATE = 42,
-  THEN      = 66,
-  CAPTURE   = 666
-};
-
 template <typename Exec>
 struct GraphNodeTypes {
   // Type of a root node.
   using node_ref_root_t =
       Kokkos::Experimental::GraphNodeRef<Exec,
-                                         Kokkos::Experimental::TypeErasedTag,
+                                         Kokkos::Experimental::GraphNodeRootTag,
                                          Kokkos::Experimental::TypeErasedTag>;
 
 #if defined(KOKKOS_ENABLE_CUDA)
@@ -846,6 +838,12 @@ struct GraphNodeTypes {
   static constexpr bool support_capture = false;
 #endif
 
+  // Fully type-erased node.
+  using erased_t =
+      Kokkos::Experimental::GraphNodeRef<Exec,
+                                         Kokkos::Experimental::TypeErasedTag,
+                                         Kokkos::Experimental::TypeErasedTag>;
+
   // Type of a kernel node built using a Kokkos parallel construct.
   using kernel_t =
       Kokkos::Impl::GraphNodeKernelImpl<Exec, Kokkos::RangePolicy<Exec>,
@@ -939,6 +937,33 @@ TEST(TEST_CATEGORY, when_all_type) {
   auto agg    = Kokkos::Experimental::when_all(node_A, node_B);
   auto tail   = agg.then_parallel_for(1, kernel_functor_t{});
 
+  static_assert(decltype(root)::node_kind ==
+                Kokkos::Experimental::GraphNodeKind::Root);
+  static_assert(decltype(node_A)::node_kind ==
+                Kokkos::Experimental::GraphNodeKind::Kernel);
+  static_assert(decltype(node_B)::node_kind ==
+                Kokkos::Experimental::GraphNodeKind::Kernel);
+  static_assert(decltype(agg)::node_kind ==
+                Kokkos::Experimental::GraphNodeKind::Aggregate);
+
+  static_assert(decltype(types::erased_t(root))::node_kind ==
+                Kokkos::Experimental::GraphNodeKind::TypeErased);
+  static_assert(decltype(types::erased_t(node_A))::node_kind ==
+                Kokkos::Experimental::GraphNodeKind::TypeErased);
+  static_assert(decltype(types::erased_t(node_B))::node_kind ==
+                Kokkos::Experimental::GraphNodeKind::TypeErased);
+  static_assert(decltype(types::erased_t(agg))::node_kind ==
+                Kokkos::Experimental::GraphNodeKind::TypeErased);
+
+  ASSERT_EQ(types::erased_t(root).get_node_kind(),
+            Kokkos::Experimental::GraphNodeKind::Root);
+  ASSERT_EQ(types::erased_t(node_A).get_node_kind(),
+            Kokkos::Experimental::GraphNodeKind::Kernel);
+  ASSERT_EQ(types::erased_t(node_B).get_node_kind(),
+            Kokkos::Experimental::GraphNodeKind::Kernel);
+  ASSERT_EQ(types::erased_t(agg).get_node_kind(),
+            Kokkos::Experimental::GraphNodeKind::Aggregate);
+
   static_assert(std::is_same_v<decltype(graph), graph_t>);
   static_assert(
       std::is_same_v<decltype(root), typename types::node_ref_root_t>);
@@ -949,7 +974,8 @@ TEST(TEST_CATEGORY, when_all_type) {
 }
 
 #if defined(KOKKOS_ENABLE_CUDA) || defined(KOKKOS_ENABLE_HIP)
-template <GraphNodeType value, typename DstType, typename... SrcTypes>
+template <Kokkos::Experimental::GraphNodeKind value, typename DstType,
+          typename... SrcTypes>
 __global__ void set_to(DstType* const dst, const SrcTypes* const... srcs) {
   dst[threadIdx.y] += (srcs[threadIdx.y] + ...) + static_cast<DstType>(value);
 }
@@ -982,7 +1008,7 @@ struct ExternalCapture {
   template <typename DstType, typename... SrcTypes>
   static void compute(const Kokkos::Cuda& exec, DstType* const dst,
                       const SrcTypes* const... srcs) {
-    set_to<GraphNodeType::CAPTURE>
+    set_to<Kokkos::Experimental::GraphNodeKind::Capture>
         <<<dim3(1, 1, 1), dim3(1, 1, 1), 0, exec.cuda_stream()>>>(dst, srcs...);
   }
 #endif
@@ -990,7 +1016,7 @@ struct ExternalCapture {
   template <typename DstType, typename... SrcTypes>
   static void compute(const Kokkos::HIP& exec, DstType* const dst,
                       const SrcTypes* const... srcs) {
-    set_to<GraphNodeType::CAPTURE>
+    set_to<Kokkos::Experimental::GraphNodeKind::Capture>
         <<<dim3(1, 1, 1), dim3(1, 1, 1), 0, exec.hip_stream()>>>(dst, srcs...);
   }
 #endif
@@ -1001,7 +1027,8 @@ struct ExternalCapture {
     exec.sycl_queue().submit([&](sycl::handler& cgh) {
       cgh.parallel_for(sycl::range<1>(1), [=](int) {
         dst[0] +=
-            (srcs[0] + ...) + static_cast<DstType>(GraphNodeType::CAPTURE);
+            (srcs[0] + ...) +
+            static_cast<DstType>(Kokkos::Experimental::GraphNodeKind::Capture);
       });
     });
   }
@@ -1052,6 +1079,11 @@ void test_graph_capture() {
   auto captured_right =
       ExternalCapture<Exec>::add(memset_right, exec_left, data_3, data_4);
 
+  static_assert(decltype(captured_left)::node_kind ==
+                Kokkos::Experimental::GraphNodeKind::Capture);
+  static_assert(decltype(captured_right)::node_kind ==
+                Kokkos::Experimental::GraphNodeKind::Capture);
+
   // We don't keep a reference to the created external nodes, to mimic that
   // someone used capture in some deep-down library call (e.g. in
   // Kokkos Kernels).
@@ -1088,17 +1120,32 @@ void test_graph_capture() {
 
   graph.submit(exec_graph);
 
-  ASSERT_TRUE(contains(exec_graph, data_1,
-                       offset_left + static_cast<int>(GraphNodeType::CAPTURE)));
-  ASSERT_TRUE(
-      contains(exec_graph, data_3,
-               offset_right + static_cast<int>(GraphNodeType::CAPTURE)));
-  ASSERT_TRUE(contains(exec_graph, data_2,
-                       offset_left + offset_right +
-                           3 * static_cast<int>(GraphNodeType::CAPTURE)));
+  // Ensure the value added by the capture nodes was non-zero.
+  static_assert(
+      static_cast<int>(Kokkos::Experimental::GraphNodeKind::Capture) != 0);
+
+  ASSERT_TRUE(contains(
+      exec_graph, data_1,
+      offset_left +
+          static_cast<int>(Kokkos::Experimental::GraphNodeKind::Capture)));
+  ASSERT_TRUE(contains(
+      exec_graph, data_3,
+      offset_right +
+          static_cast<int>(Kokkos::Experimental::GraphNodeKind::Capture)));
+  ASSERT_TRUE(contains(
+      exec_graph, data_2,
+      offset_left + offset_right +
+          3 * static_cast<int>(Kokkos::Experimental::GraphNodeKind::Capture)));
 }
 
 TEST(TEST_CATEGORY, graph_capture) {
+#if defined(KOKKOS_ENABLE_HIP) && \
+    (HIP_VERSION_MAJOR < 7 ||     \
+     (HIP_VERSION_MAJOR == 7 && HIP_VERSION_MINOR < 2))
+  if constexpr (std::is_same_v<TEST_EXECSPACE, Kokkos::HIP>)
+    GTEST_SKIP() << "The test has only been fixed in ROCm 7.2 to run reliably.";
+#endif
+
   if constexpr (GraphNodeTypes<TEST_EXECSPACE>::support_capture) {
     test_graph_capture<TEST_EXECSPACE>();
   } else {
@@ -1200,7 +1247,8 @@ TEST(TEST_CATEGORY, then_host) {
   {
     // clang-format off
     auto graph = Kokkos::Experimental::create_graph(Kokkos::Experimental::get_device_handle(exec), [&](const auto& root) {
-      root.then_host("lonely", functor_h_t{{counter, view_h_t(Kokkos::view_alloc("internal buffer - lonely - host"))}});
+      auto host_node = root.then_host("lonely", functor_h_t{{counter, view_h_t(Kokkos::view_alloc("internal buffer - lonely - host"))}});
+      static_assert(decltype(host_node)::node_kind == Kokkos::Experimental::GraphNodeKind::Host);
     });
     // clang-format on
 
@@ -1303,6 +1351,7 @@ TEST(TEST_CATEGORY, execution_policy_with_default_execution_space_instance) {
   if (exec == TEST_EXECSPACE{}) {
     GTEST_SKIP();
   } else {
+    ::testing::FLAGS_gtest_death_test_style = "threadsafe";
     ASSERT_DEATH(graph.root_node().then_parallel_for(
                      Kokkos::RangePolicy(exec, 0, 1), NoOp{}),
                  "The execution space instance of the execution policy of a "
@@ -1424,4 +1473,181 @@ TEST(TEST_CATEGORY, graph_then_tag) {
   ASSERT_TRUE(contains(exec, data, 5 * value_then));
 }
 
+// Functors for graph scratch/replay tests, at namespace scope for CUDA
+// compatibility.
+template <class ExecSpace>
+struct GraphScratchFunctor {
+  using mem_space   = typename ExecSpace::memory_space;
+  using team_policy = Kokkos::TeamPolicy<ExecSpace>;
+  using member_type = typename team_policy::member_type;
+  using scratch_view =
+      Kokkos::View<int*, typename ExecSpace::scratch_memory_space,
+                   Kokkos::MemoryTraits<Kokkos::Unmanaged>>;
+  Kokkos::View<int*, mem_space> out;
+  int scratch_elems;
+  KOKKOS_FUNCTION void operator()(const member_type& team) const {
+    scratch_view scratch(team.team_scratch(0), scratch_elems);
+    const int tid = team.team_rank();
+    scratch(tid)  = team.league_rank() * scratch_elems + tid + 1;
+    team.team_barrier();
+    out(team.league_rank() * scratch_elems + tid) = scratch(tid);
+  }
+};
+
+template <class ExecSpace>
+struct GraphLBFunctor {
+  using mem_space   = typename ExecSpace::memory_space;
+  using team_policy = Kokkos::TeamPolicy<ExecSpace, Kokkos::LaunchBounds<128>>;
+  using member_type = typename team_policy::member_type;
+  Kokkos::View<int*, mem_space> out;
+  KOKKOS_FUNCTION void operator()(const member_type& team) const {
+    if (team.team_rank() == 0) out(team.league_rank()) = team.league_rank() + 1;
+  }
+};
+
+// Test TeamPolicy with L0 scratch memory in graph nodes.
+TEST_F(TEST_CATEGORY_FIXTURE(graph), team_scratch_in_graph) {
+#ifdef KOKKOS_ENABLE_OPENACC  // FIXME_OPENACC
+  GTEST_SKIP() << "skipping since scratch memory is not yet implemented in the "
+                  "OpenACC backend";
+#else
+    using exec_space   = TEST_EXECSPACE;
+    using mem_space    = typename exec_space::memory_space;
+    using team_policy  = Kokkos::TeamPolicy<exec_space>;
+    using functor_type = GraphScratchFunctor<exec_space>;
+    using scratch_view = typename functor_type::scratch_view;
+
+    const int num_teams = 2;
+    const int team_size_max =
+        team_policy(num_teams, 1)
+            .team_size_max(functor_type{}, Kokkos::ParallelForTag());
+    const int team_size     = std::min(32, team_size_max);
+    const int N             = num_teams * team_size;
+    const int scratch_ints  = team_size;
+    const int scratch_bytes = scratch_view::shmem_size(scratch_ints);
+
+    Kokkos::View<int*, mem_space> result("result", N);
+
+    team_policy policy(num_teams, team_size);
+    policy.set_scratch_size(0, Kokkos::PerTeam(scratch_bytes));
+
+    auto graph = Kokkos::Experimental::create_graph(
+        Kokkos::Experimental::get_device_handle(ex), [&](auto root) {
+          root.then_parallel_for("TeamScratchGraph", policy,
+                                 functor_type{result, scratch_ints});
+        });
+    graph.submit(ex);
+    ex.fence();
+
+    auto result_h =
+        Kokkos::create_mirror_view_and_copy(Kokkos::HostSpace{}, result);
+    bool pass = true;
+    for (int i = 0; i < N; ++i) {
+      if (result_h(i) != i + 1) {
+        pass = false;
+        break;
+      }
+    }
+    ASSERT_TRUE(pass);
+#endif
+}
+
+// Test that lvalue policies (stored in variables) work with then_parallel_for
+// and then_parallel_reduce. Before the remove_cvref_t fix in GraphNode.hpp,
+// passing any lvalue policy caused a compilation failure because the forwarding
+// reference deduced Policy as a reference type.
+TEST_F(TEST_CATEGORY_FIXTURE(graph), lvalue_policies) {
+  using exec_space = TEST_EXECSPACE;
+
+  auto graph = Kokkos::Experimental::create_graph(
+      Kokkos::Experimental::get_device_handle(ex), [&](auto root) {
+        // RangePolicy as lvalue
+        Kokkos::RangePolicy<exec_space> range_pol(0, 1);
+        auto n1 = root.then_parallel_for("range_lval", range_pol,
+                                         set_functor{count, 0});
+
+        // MDRangePolicy as lvalue
+        Kokkos::MDRangePolicy<exec_space, Kokkos::Rank<2>> md_pol({0, 0},
+                                                                  {1, 1});
+        auto n2 = n1.then_parallel_for("md_lval", md_pol,
+                                       count_functor{count, bugs, 0, 0});
+
+        // TeamPolicy as lvalue
+        Kokkos::TeamPolicy<exec_space> team_pol(1, 1);
+        auto n3 = n2.then_parallel_for("team_lval", team_pol,
+                                       count_functor{count, bugs, 1, 1});
+
+        // TeamPolicy with set_chunk_size as lvalue
+        Kokkos::TeamPolicy<exec_space> team_pol_chunk(1, 1);
+        team_pol_chunk.set_chunk_size(1);
+        n3.then_parallel_for("team_chunk_lval", team_pol_chunk,
+                             count_functor{count, bugs, 2, 2});
+      });
+
+  graph.submit(ex);
+
+  ASSERT_TRUE(contains(ex, count, 3));
+  ASSERT_TRUE(contains(ex, bugs, 0));
+}
+
+// Test lvalue policies with then_parallel_reduce.
+// This exercises both the remove_cvref_t fix and the new (Label, Policy,
+// Functor, ReturnType) overload for then_parallel_reduce.
+TEST_F(TEST_CATEGORY_FIXTURE(graph), lvalue_policies_reduce) {
+  using exec_space = TEST_EXECSPACE;
+  view_type reduction_out{"reduction_out"};
+  view_type reduction_out2{"reduction_out2"};
+
+  // Test 1: integer-size overload (already worked before)
+  auto graph = Kokkos::Experimental::create_graph(
+      Kokkos::Experimental::get_device_handle(ex), [&](auto root) {
+        auto n1 = root.then_parallel_for(1, set_functor{count, 42});
+        n1.then_parallel_reduce(1, set_result_functor{count}, reduction_out);
+      });
+  graph.submit(ex);
+  ASSERT_TRUE(contains(ex, reduction_out, 42));
+
+  // Test 2: explicit lvalue RangePolicy with label
+  auto graph2 = Kokkos::Experimental::create_graph(
+      Kokkos::Experimental::get_device_handle(ex), [&](auto root) {
+        auto n1 = root.then_parallel_for(1, set_functor{count, 99});
+        Kokkos::RangePolicy<exec_space> range_pol(0, 1);
+        n1.then_parallel_reduce("reduce_lval", range_pol,
+                                set_result_functor{count}, reduction_out2);
+      });
+  graph2.submit(ex);
+  ASSERT_TRUE(contains(ex, reduction_out2, 99));
+}
+
+// Test TeamPolicy with LaunchBounds in graph nodes.
+TEST_F(TEST_CATEGORY_FIXTURE(graph), team_launch_bounds_in_graph) {
+  using exec_space   = TEST_EXECSPACE;
+  using mem_space    = typename exec_space::memory_space;
+  using functor_type = GraphLBFunctor<exec_space>;
+  using team_policy  = typename functor_type::team_policy;
+
+  const int num_teams = 4;
+
+  Kokkos::View<int*, mem_space> result("result", num_teams);
+  functor_type functor{result};
+
+  auto team_size_max = Kokkos::TeamPolicy<TEST_EXECSPACE>(num_teams, 1)
+                           .team_size_max(functor, Kokkos::ParallelForTag());
+  const int team_size = std::min(32, team_size_max);
+
+  auto graph = Kokkos::Experimental::create_graph(
+      Kokkos::Experimental::get_device_handle(ex), [&](auto root) {
+        root.then_parallel_for("TeamLBGraph", team_policy(num_teams, team_size),
+                               functor);
+      });
+  graph.submit(ex);
+  ex.fence();
+
+  auto result_h =
+      Kokkos::create_mirror_view_and_copy(Kokkos::HostSpace{}, result);
+  for (int i = 0; i < num_teams; ++i) {
+    ASSERT_EQ(result_h(i), i + 1);
+  }
+}
+
 }  // end namespace Test
diff --git a/lib/kokkos/core/unit_test/TestHalfConversion.hpp b/lib/kokkos/core/unit_test/TestHalfConversion.hpp
index 31e28f7fc58..15cedaf439f 100644
--- a/lib/kokkos/core/unit_test/TestHalfConversion.hpp
+++ b/lib/kokkos/core/unit_test/TestHalfConversion.hpp
@@ -4,8 +4,6 @@
 #ifndef TESTHALFCONVERSION_HPP_
 #define TESTHALFCONVERSION_HPP_
 
-#include <impl/Kokkos_Half_FloatingPointWrapper.hpp>
-
 namespace Test {
 
 template <class T>
diff --git a/lib/kokkos/core/unit_test/TestHalfOperators.hpp b/lib/kokkos/core/unit_test/TestHalfOperators.hpp
index 6847f9340bc..601df167f5e 100644
--- a/lib/kokkos/core/unit_test/TestHalfOperators.hpp
+++ b/lib/kokkos/core/unit_test/TestHalfOperators.hpp
@@ -1,10 +1,11 @@
 // SPDX-License-Identifier: Apache-2.0 WITH LLVM-exception
 // SPDX-FileCopyrightText: Copyright Contributors to the Kokkos project
 
-#include <impl/Kokkos_Half_FloatingPointWrapper.hpp>
-
 #ifndef TESTHALFOPERATOR_HPP_
 #define TESTHALFOPERATOR_HPP_
+
+#include <cstring>  // std::memcpy
+
 namespace Test {
 using namespace Kokkos::Experimental;
 using ExecutionSpace = TEST_EXECSPACE;
@@ -408,11 +409,11 @@ struct Functor_TestHalfOperators {
   }
   // END: Binary Arithmetic test helpers
 
-#if !defined(KOKKOS_HALF_T_IS_FLOAT) && !KOKKOS_HALF_T_IS_FLOAT
+#if !KOKKOS_HALF_T_IS_FLOAT
   using half_impl_type = typename half_type::impl_type;
 #else
   using half_impl_type = half_type;
-#endif  // !defined(KOKKOS_HALF_T_IS_FLOAT) && !KOKKOS_HALF_T_IS_FLOAT
+#endif  // !KOKKOS_HALF_T_IS_FLOAT
 
   KOKKOS_FUNCTION
   void operator()(Batch0, int) const {
@@ -968,7 +969,7 @@ struct Functor_TestHalfOperators {
 
 template <class half_type>
 void _test_half_operators(half_type h_lhs, half_type h_rhs) {
-  half_type epsilon = Kokkos::Experimental::epsilon<half_type>::value;
+  half_type epsilon = Kokkos::epsilon<half_type>::value;
 
   Functor_TestHalfOperators<ViewType, half_type> f_device(h_lhs, h_rhs);
   Functor_TestHalfOperators<ViewTypeHost, half_type> f_host(h_lhs, h_rhs);
diff --git a/lib/kokkos/core/unit_test/TestHostSharedPtrAccessOnDevice.hpp b/lib/kokkos/core/unit_test/TestHostSharedPtrAccessOnDevice.hpp
index 8f04eb570f9..4a88b19fe09 100644
--- a/lib/kokkos/core/unit_test/TestHostSharedPtrAccessOnDevice.hpp
+++ b/lib/kokkos/core/unit_test/TestHostSharedPtrAccessOnDevice.hpp
@@ -128,6 +128,23 @@ struct Foo {
   int use_count() { return ptr.use_count(); }
 };
 
+// Workaround for clang 19/20/21/22 MachineLICM ICE
+// (https://github.com/llvm/llvm-project/issues/190853): when Foo's copy
+// assignment (which contains a HostSharedPtr) is fully inlined into
+// cuda_parallel_launch_local_memory via exec_range, the MachineLICM pass
+// crashes. Keeping the assignment in a
+// separate noinline device function breaks the inlining chain.
+#if defined(KOKKOS_COMPILER_CLANG) && defined(KOKKOS_ENABLE_CUDA)
+KOKKOS_FUNCTION
+__attribute__((noinline))
+#else
+KOKKOS_FUNCTION
+#endif
+    void
+    assign_foo(Foo* dst, const Foo& src) noexcept {
+  *dst = src;
+}
+
 template <class DevMemSpace, class HostMemSpace>
 void host_shared_ptr_test_reference_counting() {
   using ExecSpace = typename DevMemSpace::execution_space;
@@ -190,7 +207,7 @@ void host_shared_ptr_test_reference_counting() {
     fp_h() = Foo();
     Kokkos::parallel_for(
         Kokkos::RangePolicy<ExecSpace>(0, 1),
-        KOKKOS_LAMBDA(int) { fp_d() = f1; });
+        KOKKOS_LAMBDA(int) { assign_foo(fp_d.data(), f1); });
     Kokkos::fence();
     Kokkos::deep_copy(fp_h, fp_d);
 
diff --git a/lib/kokkos/core/unit_test/TestLargeScratchFunctors.hpp b/lib/kokkos/core/unit_test/TestLargeScratchFunctors.hpp
new file mode 100644
index 00000000000..a88fa05667d
--- /dev/null
+++ b/lib/kokkos/core/unit_test/TestLargeScratchFunctors.hpp
@@ -0,0 +1,58 @@
+// SPDX-License-Identifier: Apache-2.0 WITH LLVM-exception
+// SPDX-FileCopyrightText: Copyright Contributors to the Kokkos project
+
+#ifndef KOKKOS_TEST_LARGE_SCRATCH_FUNCTORS_HPP
+#define KOKKOS_TEST_LARGE_SCRATCH_FUNCTORS_HPP
+
+#include <Kokkos_Core.hpp>
+
+namespace Test {
+
+template <class ExecSpace>
+struct LargeScratchForFunctor {
+  using mem_space   = typename ExecSpace::memory_space;
+  using team_policy = Kokkos::TeamPolicy<ExecSpace>;
+  using member_type = typename team_policy::member_type;
+  using scratch_view =
+      Kokkos::View<double*, typename ExecSpace::scratch_memory_space,
+                   Kokkos::MemoryTraits<Kokkos::Unmanaged>>;
+  Kokkos::View<double*, mem_space> out;
+  int scratch_elems;
+  KOKKOS_FUNCTION void operator()(const member_type& team) const {
+    scratch_view scratch(team.team_scratch(0), scratch_elems);
+    for (int i = team.team_rank(); i < scratch_elems; i += team.team_size())
+      scratch(i) = i + 1.0;
+    team.team_barrier();
+    if (team.team_rank() == 0) {
+      double sum = 0;
+      for (int i = 0; i < scratch_elems; ++i) sum += scratch(i);
+      out(team.league_rank()) = sum;
+    }
+  }
+};
+
+template <class ExecSpace>
+struct LargeScratchReduceFunctor {
+  using mem_space   = typename ExecSpace::memory_space;
+  using team_policy = Kokkos::TeamPolicy<ExecSpace>;
+  using member_type = typename team_policy::member_type;
+  using scratch_view =
+      Kokkos::View<double*, typename ExecSpace::scratch_memory_space,
+                   Kokkos::MemoryTraits<Kokkos::Unmanaged>>;
+  int scratch_elems;
+  KOKKOS_FUNCTION void operator()(const member_type& team, double& lsum) const {
+    scratch_view scratch(team.team_scratch(0), scratch_elems);
+    for (int i = team.team_rank(); i < scratch_elems; i += team.team_size())
+      scratch(i) = i + 1.0;
+    team.team_barrier();
+    if (team.team_rank() == 0) {
+      double team_sum = 0;
+      for (int i = 0; i < scratch_elems; ++i) team_sum += scratch(i);
+      lsum += team_sum;
+    }
+  }
+};
+
+}  // namespace Test
+
+#endif
diff --git a/lib/kokkos/core/unit_test/TestMDRange.hpp b/lib/kokkos/core/unit_test/TestMDRange.hpp
index 500e158665f..2f35ae06a67 100644
--- a/lib/kokkos/core/unit_test/TestMDRange.hpp
+++ b/lib/kokkos/core/unit_test/TestMDRange.hpp
@@ -3,6 +3,7 @@
 
 #include <cstdio>
 #include <sstream>
+#include <type_traits>
 
 #include <gtest/gtest.h>
 
@@ -19,6 +20,73 @@ namespace {
 
 using namespace Kokkos;
 
+template <typename ExecSpace>
+constexpr bool mdrange_array_reduce_runtime_supported =
+#if defined(KOKKOS_ENABLE_OPENACC)  // FIXME_OPENACC
+    !std::is_same_v<ExecSpace, Kokkos::Experimental::OpenACC>;
+#else
+    true;
+#endif
+
+template <typename ExecSpace>
+struct TestMDRange_ReduceArray_1D {
+  using DataType       = int;
+  using ViewType_1     = typename Kokkos::View<DataType *, ExecSpace>;
+  using HostViewType_1 = typename ViewType_1::host_mirror_type;
+
+  ViewType_1 input_view;
+
+  using scalar_type = double;
+  using value_type  = scalar_type[];
+  const unsigned value_count;
+
+  TestMDRange_ReduceArray_1D(const int N0, const unsigned array_size)
+      : input_view("input_view", N0), value_count(array_size) {}
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()(const int i) const { input_view(i) = 1; }
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()(const int i, value_type lsum) const {
+    lsum[0] += input_view(i) * 2;
+    lsum[1] += input_view(i);
+  }
+
+  struct InitTag {};
+  KOKKOS_INLINE_FUNCTION
+  void operator()(const InitTag &, const int i) const { input_view(i) = 3; }
+
+  static void test_arrayreduce1(const int N0) {
+    using range_type_init =
+        typename Kokkos::MDRangePolicy<ExecSpace, Kokkos::Rank<1>,
+                                       Kokkos::IndexType<int>, InitTag>;
+    using range_type =
+        typename Kokkos::MDRangePolicy<ExecSpace, Kokkos::Rank<1>,
+                                       Kokkos::IndexType<int>>;
+
+    using point_type = typename range_type::point_type;
+    using tile_type  = typename range_type::tile_type;
+
+    range_type_init range_init(point_type{0}, point_type{N0}, tile_type{3});
+    range_type range(point_type{0}, point_type{N0}, tile_type{3});
+    if constexpr (!mdrange_array_reduce_runtime_supported<ExecSpace>) {
+      GTEST_SKIP() << "OpenACC MDRangePolicy does not support array reductions";
+    } else {
+      const unsigned array_size = 2;
+      TestMDRange_ReduceArray_1D functor(N0, array_size);
+
+      parallel_for(range_init, functor);
+
+      double sums[array_size];
+      Kokkos::fence("Fence before accessing result on the host");
+      parallel_reduce(range, functor, sums);
+
+      ASSERT_EQ(sums[0], 6 * N0);
+      ASSERT_EQ(sums[1], 3 * N0);
+    }
+  }
+};
+
 template <typename ExecSpace>
 struct TestMDRange_ReduceArray_2D {
   using DataType       = int;
@@ -52,7 +120,9 @@ struct TestMDRange_ReduceArray_2D {
   }
 
   static void test_arrayreduce2(const int N0, const int N1) {
-    {
+    if constexpr (!mdrange_array_reduce_runtime_supported<ExecSpace>) {
+      GTEST_SKIP() << "OpenACC MDRangePolicy does not support array reductions";
+    } else {
       using range_type_init =
           typename Kokkos::MDRangePolicy<ExecSpace, Kokkos::Rank<2>,
                                          Kokkos::IndexType<int>, InitTag>;
@@ -87,6 +157,192 @@ struct TestMDRange_ReduceArray_2D {
   }
 };
 
+template <typename ExecSpace>
+struct TestMDRange_1D {
+  using DataType     = int;
+  using ViewType     = typename Kokkos::View<DataType *, ExecSpace>;
+  using HostViewType = typename ViewType::host_mirror_type;
+  using value_type   = double;
+
+  using range_type = typename Kokkos::MDRangePolicy<ExecSpace, Kokkos::Rank<1>,
+                                                    Kokkos::IndexType<int>>;
+  using tile_type  = typename range_type::tile_type;
+  using point_type = typename range_type::point_type;
+
+  struct InitTag {};
+  using range_type_init =
+      typename Kokkos::MDRangePolicy<ExecSpace, Kokkos::Rank<1>,
+                                     Kokkos::IndexType<int>, InitTag>;
+
+  ViewType input_view;
+
+  TestMDRange_1D(const DataType N0) : input_view("input_view", N0) {}
+
+  // Exercise the accepted 1D constructor spellings.
+  static void test_construct_policies(const int N0) {
+    [[maybe_unused]] const int s0 = 1;
+    ExecSpace exec_space;
+    (void)range_type(point_type{0}, point_type{N0}, tile_type{3});
+    (void)range_type({0}, {N0}, {3});
+    (void)range_type({s0}, {N0}, {3});
+    (void)range_type(point_type{0}, point_type{N0});
+    (void)range_type({0}, {N0});
+    (void)range_type(exec_space, point_type{0}, point_type{N0}, tile_type{3});
+    (void)range_type(exec_space, {0}, {N0}, {3});
+    (void)range_type(exec_space, point_type{0}, point_type{N0});
+    (void)range_type(exec_space, {0}, {N0});
+
+    (void)range_type_init(point_type{0}, point_type{N0}, tile_type{3});
+    (void)range_type_init({0}, {N0}, {3});
+    (void)range_type_init(point_type{0}, point_type{N0});
+    (void)range_type_init({0}, {N0});
+    (void)range_type_init(exec_space, point_type{0}, point_type{N0},
+                          tile_type{3});
+    (void)range_type_init(exec_space, {0}, {N0}, {3});
+    (void)range_type_init(exec_space, point_type{0}, point_type{N0});
+    (void)range_type_init(exec_space, {0}, {N0});
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()(const int i) const { input_view(i) = 1; }
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()(const int i, value_type &lsum) const {
+    lsum += input_view(i) * 2;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()(const InitTag &, const int i) const { input_view(i) = 3; }
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()(const InitTag &, const int i, value_type &lsum) const {
+    lsum += input_view(i) * 3;
+  }
+
+  static void test_reduce1(const int N0) {
+    {
+      {
+        range_type range(point_type{0}, point_type{N0});
+        double sum = 0.0;
+        parallel_reduce(
+            range,
+            KOKKOS_LAMBDA(const int /*i*/, double &lsum) { lsum += 1.0; }, sum);
+        ASSERT_EQ(sum, N0);
+      }
+
+      {
+        range_type range(point_type{0}, point_type{N0}, tile_type{3});
+        double sum = 0.0;
+        parallel_reduce(
+            range,
+            KOKKOS_LAMBDA(const int /*i*/, double &lsum) { lsum += 1.0; }, sum);
+        ASSERT_EQ(sum, N0);
+      }
+
+      {
+        range_type range({0}, {N0}, {3});
+        TestMDRange_1D functor(N0);
+
+        parallel_for(range, functor);
+        double sum = 0.0;
+        parallel_reduce(range, functor, sum);
+
+        ASSERT_EQ(sum, 2 * N0);
+      }
+
+      {
+        const int s0 = 1;
+        range_type range({s0}, {N0}, {3});
+        TestMDRange_1D functor(N0);
+
+        parallel_for("rank1-parfor-label", range, functor);
+
+        value_type sum = 0.0;
+        Kokkos::Sum<value_type> reducer_scalar(sum);
+        parallel_reduce("rank1-reducer-label", range, functor, reducer_scalar);
+
+        ASSERT_EQ(sum, 2 * (N0 - s0));
+      }
+    }
+  }
+
+  static void test_for1(const int N0) {
+    {
+      {
+        const int s0 = 1;
+        range_type range({s0}, {N0}, {3});
+        ViewType v("v", N0);
+
+        parallel_for(
+            "rank1-offset-init", range,
+            KOKKOS_LAMBDA(const int i) { v(i) = 3; });
+
+        HostViewType h_view = Kokkos::create_mirror_view(v);
+        Kokkos::deep_copy(h_view, v);
+
+        int counter = 0;
+        for (int i = s0; i < N0; ++i) {
+          if (h_view(i) != 3) ++counter;
+        }
+
+        ASSERT_EQ(counter, 0);
+      }
+
+      {
+        const int s0 = 1;
+        range_type_init range({s0}, {N0}, {3});
+        TestMDRange_1D functor(N0);
+
+        parallel_for(range, functor);
+
+        HostViewType h_view = Kokkos::create_mirror_view(functor.input_view);
+        Kokkos::deep_copy(h_view, functor.input_view);
+
+        int counter = 0;
+        for (int i = s0; i < N0; ++i) {
+          if (h_view(i) != 3) ++counter;
+        }
+
+        ASSERT_EQ(counter, 0);
+      }
+
+      {
+        range_type_init range(point_type{0}, point_type{N0});
+        TestMDRange_1D functor(N0);
+
+        parallel_for(range, functor);
+
+        HostViewType h_view = Kokkos::create_mirror_view(functor.input_view);
+        Kokkos::deep_copy(h_view, functor.input_view);
+
+        int counter = 0;
+        for (int i = 0; i < N0; ++i) {
+          if (h_view(i) != 3) ++counter;
+        }
+
+        ASSERT_EQ(counter, 0);
+      }
+
+      {
+        range_type_init range({0}, {N0});
+        TestMDRange_1D functor(N0);
+
+        parallel_for(range, functor);
+
+        HostViewType h_view = Kokkos::create_mirror_view(functor.input_view);
+        Kokkos::deep_copy(h_view, functor.input_view);
+
+        int counter = 0;
+        for (int i = 0; i < N0; ++i) {
+          if (h_view(i) != 3) ++counter;
+        }
+
+        ASSERT_EQ(counter, 0);
+      }
+    }
+  }
+};
+
 template <typename ExecSpace>
 struct TestMDRange_ReduceArray_3D {
   using DataType       = int;
@@ -139,7 +395,9 @@ struct TestMDRange_ReduceArray_3D {
   }
 
   static void test_arrayreduce3(const int N0, const int N1, const int N2) {
-    {
+    if constexpr (!mdrange_array_reduce_runtime_supported<ExecSpace>) {
+      GTEST_SKIP() << "OpenACC MDRangePolicy does not support array reductions";
+    } else {
       using range_type_init =
           typename Kokkos::MDRangePolicy<ExecSpace, Kokkos::Rank<3>,
                                          Kokkos::IndexType<int>, InitTag>;
@@ -3523,6 +3781,50 @@ struct TestMDRange_6D {
   }  // end test_for6_eval_once_iterate
 };
 
+template <typename ExecSpace>
+struct TestMDRange_1D_NegIdx {
+  using value_type = double;
+
+  using DataType     = int;
+  using ViewType     = typename Kokkos::View<DataType *, ExecSpace>;
+  using HostViewType = typename ViewType::host_mirror_type;
+  using range_type = typename Kokkos::MDRangePolicy<ExecSpace, Kokkos::Rank<1>,
+                                                    Kokkos::IndexType<int>>;
+  using tile_type  = typename range_type::tile_type;
+  using point_type = typename range_type::point_type;
+
+  ViewType input_view;
+  DataType lower_offset;
+
+  TestMDRange_1D_NegIdx(const DataType L0, const DataType N0)
+      : input_view("input_view", N0 - L0), lower_offset(L0) {}
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()(const int i) const { input_view(i - lower_offset) = 1; }
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()(const int i, value_type &lsum) const {
+    lsum += input_view(i - lower_offset) * 2;
+  }
+
+  static void test_1D_negidx(const int N0) {
+    {
+      const point_type lower{-1};
+      const point_type upper{N0};
+      const tile_type tile{8};
+
+      range_type range(lower, upper, tile);
+      TestMDRange_1D_NegIdx functor(lower[0], upper[0]);
+
+      parallel_for(range, functor);
+      double sum = 0.0;
+      parallel_reduce(range, functor, sum);
+
+      ASSERT_EQ(sum, 2 * (upper[0] - lower[0]));
+    }
+  }
+};
+
 template <typename ExecSpace>
 struct TestMDRange_2D_NegIdx {
   using value_type = double;
diff --git a/lib/kokkos/core/unit_test/TestMDRangePolicyCTAD.cpp b/lib/kokkos/core/unit_test/TestMDRangePolicyCTAD.cpp
index 881e0eefbe5..f5e1f8b21f3 100644
--- a/lib/kokkos/core/unit_test/TestMDRangePolicyCTAD.cpp
+++ b/lib/kokkos/core/unit_test/TestMDRangePolicyCTAD.cpp
@@ -20,7 +20,7 @@ struct TestMDRangePolicyCTAD {
 
   struct SomeExecutionSpace {
     using execution_space = SomeExecutionSpace;
-    using size_type       = size_t;
+    using index_type      = int;
   };
   static_assert(Kokkos::is_execution_space_v<SomeExecutionSpace>);
 
@@ -39,8 +39,11 @@ struct TestMDRangePolicyCTAD {
 
   [[maybe_unused]] static inline int t[5];
   [[maybe_unused]] static inline int64_t tt[5];
+  [[maybe_unused]] static inline int rank1_t[1];
+  [[maybe_unused]] static inline int64_t rank1_tt[1];
   [[maybe_unused]] static inline Kokkos::Array<int64_t, 3> a;
   [[maybe_unused]] static inline Kokkos::Array<int64_t, 2> aa;
+  [[maybe_unused]] static inline Kokkos::Array<int64_t, 1> rank1_a;
   [[maybe_unused]] static inline int64_t i64;
 
   // Workaround for nvc++ (CUDA-11.7-NVHPC) ignoring [[maybe_unused]] on
@@ -51,7 +54,8 @@ struct TestMDRangePolicyCTAD {
 
   // Workaround for HIP-ROCm-5.2 "declared but never referenced"
   TestMDRangePolicyCTAD() {
-    maybe_unused(des, notEs, ses, t, tt, a, aa, notEsToDes, i64);
+    maybe_unused(des, notEs, ses, t, tt, rank1_t, rank1_tt, a, aa, rank1_a,
+                 notEsToDes, i64);
   }
 
   // MDRangePolicy with C array parameters
@@ -74,6 +78,13 @@ struct TestMDRangePolicyCTAD {
           Kokkos::MDRangePolicy<SomeExecutionSpace, Kokkos::Rank<std::size(t)>>,
           decltype(Kokkos::MDRangePolicy(ses, t, t))>);
 
+  static_assert(
+      std::is_same_v<Kokkos::MDRangePolicy<Kokkos::Rank<1>>,
+                     decltype(Kokkos::MDRangePolicy(rank1_t, rank1_t))>);
+  static_assert(std::is_same_v<Kokkos::MDRangePolicy<Kokkos::Rank<1>>,
+                               decltype(Kokkos::MDRangePolicy(rank1_t, rank1_t,
+                                                              rank1_tt))>);
+
   // MDRangePolicy with Kokkos::initializer_list parameters
 
   static_assert(std::is_same_v<Kokkos::MDRangePolicy<Kokkos::Rank<6>>,
@@ -129,6 +140,13 @@ struct TestMDRangePolicyCTAD {
       std::is_same_v<
           Kokkos::MDRangePolicy<SomeExecutionSpace, Kokkos::Rank<std::size(a)>>,
           decltype(Kokkos::MDRangePolicy(ses, a, a, aa))>);
+
+  static_assert(
+      std::is_same_v<Kokkos::MDRangePolicy<Kokkos::Rank<1>>,
+                     decltype(Kokkos::MDRangePolicy(rank1_a, rank1_a))>);
+  static_assert(
+      std::is_same_v<Kokkos::MDRangePolicy<SomeExecutionSpace, Kokkos::Rank<1>>,
+                     decltype(Kokkos::MDRangePolicy(ses, rank1_a, rank1_a))>);
 };
 
 }  // namespace
diff --git a/lib/kokkos/core/unit_test/TestMDRangePolicyConstructors.hpp b/lib/kokkos/core/unit_test/TestMDRangePolicyConstructors.hpp
index ba3e3dec106..1bb08e1b5a2 100644
--- a/lib/kokkos/core/unit_test/TestMDRangePolicyConstructors.hpp
+++ b/lib/kokkos/core/unit_test/TestMDRangePolicyConstructors.hpp
@@ -28,6 +28,21 @@ void construct_mdrange_policy_variable_type() {
 }
 
 TEST(TEST_CATEGORY, md_range_policy_construction_from_arrays) {
+  {
+    // Check that rank-1 construction from actual 1-element bounds objects
+    // works.
+    using IndexType = unsigned long long;
+    Kokkos::Array<IndexType, 1> lower{0};
+    Kokkos::Array<IndexType, 1> upper{2};
+    Kokkos::Array<IndexType, 1> tile{4};
+
+    Kokkos::MDRangePolicy<TEST_EXECSPACE, Kokkos::Rank<1>,
+                          Kokkos::IndexType<IndexType>>
+        p1(lower, upper);
+    Kokkos::MDRangePolicy<TEST_EXECSPACE, Kokkos::Rank<1>,
+                          Kokkos::IndexType<IndexType>>
+        p2(lower, upper, tile);
+  }
   {
     // Check that construction from Kokkos::Array of the specified index type
     // works.
@@ -77,8 +92,10 @@ TEST(TEST_CATEGORY, md_range_policy_construction_from_arrays) {
 }
 
 TEST(TEST_CATEGORY_DEATH, md_range_policy_bounds_unsafe_narrowing_conversions) {
-  using Policy = Kokkos::MDRangePolicy<TEST_EXECSPACE, Kokkos::Rank<2>,
-                                       Kokkos::IndexType<unsigned>>;
+  using Rank1Policy = Kokkos::MDRangePolicy<TEST_EXECSPACE, Kokkos::Rank<1>,
+                                            Kokkos::IndexType<unsigned>>;
+  using Rank2Policy = Kokkos::MDRangePolicy<TEST_EXECSPACE, Kokkos::Rank<2>,
+                                            Kokkos::IndexType<unsigned>>;
 
   std::string msg =
       "Kokkos::MDRangePolicy bound type error: an unsafe implicit conversion "
@@ -88,25 +105,34 @@ TEST(TEST_CATEGORY_DEATH, md_range_policy_bounds_unsafe_narrowing_conversions) {
   std::string expected = std::regex_replace(msg, std::regex("\\(|\\)"), "\\$&");
 
   ::testing::FLAGS_gtest_death_test_style = "threadsafe";
-  ASSERT_DEATH({ (void)Policy({-1, 0}, {2, 3}); }, expected);
+  ASSERT_DEATH({ (void)Rank1Policy({-1}, {2}); }, expected);
+  ASSERT_DEATH({ (void)Rank2Policy({-1, 0}, {2, 3}); }, expected);
 }
 
 TEST(TEST_CATEGORY_DEATH, md_range_policy_invalid_bounds) {
-  using Policy = Kokkos::MDRangePolicy<TEST_EXECSPACE, Kokkos::Rank<2>>;
+  using Rank1Policy = Kokkos::MDRangePolicy<TEST_EXECSPACE, Kokkos::Rank<1>>;
+  using Rank2Policy = Kokkos::MDRangePolicy<TEST_EXECSPACE, Kokkos::Rank<2>>;
 
   ::testing::FLAGS_gtest_death_test_style = "threadsafe";
 
-  auto dim0 = (Policy::inner_direction == Kokkos::Iterate::Right) ? 1 : 0;
-
-  std::string msg1 =
-      "Kokkos::MDRangePolicy bounds error: The lower bound (100) is greater "
-      "than its upper bound (90) in dimension " +
-      std::to_string(dim0) + ".\n";
-
-  // escape the parentheses in the regex to match the error message
-  msg1 = std::regex_replace(msg1, std::regex("\\(|\\)"), "\\$&");
-  ::testing::FLAGS_gtest_death_test_style = "threadsafe";
-  ASSERT_DEATH({ (void)Policy({100, 100}, {90, 90}); }, msg1);
+  auto rank2_dim0 =
+      (Rank2Policy::inner_direction == Kokkos::Iterate::Right) ? 1 : 0;
+
+  auto expected_msg = [](int dimension) {
+    std::string msg =
+        "Kokkos::MDRangePolicy bounds error: The lower bound (100) is greater "
+        "than its upper bound (90) in dimension " +
+        std::to_string(dimension) + ".\n";
+    // escape the parentheses in the regex to match the error message
+    return std::regex_replace(msg, std::regex("\\(|\\)"), "\\$&");
+  };
+
+  ASSERT_DEATH({ (void)Rank1Policy({100}, {90}); }, expected_msg(0));
+  ASSERT_DEATH(
+      {
+        (void)Rank2Policy({100, 100}, {90, 90});
+      },
+      expected_msg(rank2_dim0));
 }
 
 // Verify that we get an error if the user requests tile dimensions too large
@@ -185,7 +211,7 @@ void test_get_tile_size() {
           << " invalid default tile size for rank " << i;
       prod_rec_tile_size *= rec_tile_sizes[i];
     }
-    EXPECT_LT(prod_rec_tile_size, policy.max_total_tile_size());
+    EXPECT_LE(prod_rec_tile_size, policy.max_total_tile_size());
   }
 }
 
@@ -198,7 +224,7 @@ void test_get_tile_size_for_ranks(std::integer_sequence<int, Ranks...>) {
 // Check that tile_size_recommended() returns valid tile sizes consistent with
 // internal tile dimensions
 TEST(TEST_CATEGORY, md_range_policy_get_tile_size) {
-  constexpr auto ranks = std::integer_sequence<int, 2, 3, 4, 5, 6>{};
+  constexpr auto ranks = std::integer_sequence<int, 1, 2, 3, 4, 5, 6>{};
   test_get_tile_size_for_ranks(ranks);
 }
 
@@ -227,7 +253,7 @@ void test_default_tiles_respect_launch_bounds() {
       << (InnerDirection == Kokkos::Iterate::Left ? "Left" : "Right");
 }
 
-// Expand ranks (2, 3, 4, 5, 6)
+// Expand ranks (1, 2, 3, 4, 5, 6)
 template <int MaxTperB, Kokkos::Iterate InnerDirection, int... Ranks>
 void test_default_tiles_for_ranks(std::integer_sequence<int, Ranks...>) {
   (test_default_tiles_respect_launch_bounds<Ranks, MaxTperB, InnerDirection>(),
@@ -238,7 +264,7 @@ void test_default_tiles_for_ranks(std::integer_sequence<int, Ranks...>) {
 template <int... MaxTperBs>
 void test_default_tiles_for_all_configs(
     std::integer_sequence<int, MaxTperBs...>) {
-  constexpr auto ranks = std::integer_sequence<int, 2, 3, 4, 5, 6>{};
+  constexpr auto ranks = std::integer_sequence<int, 1, 2, 3, 4, 5, 6>{};
   (test_default_tiles_for_ranks<MaxTperBs, Kokkos::Iterate::Left>(ranks), ...);
   (test_default_tiles_for_ranks<MaxTperBs, Kokkos::Iterate::Right>(ranks), ...);
 }
diff --git a/lib/kokkos/core/unit_test/TestMDRange_c.hpp b/lib/kokkos/core/unit_test/TestMDRange_c.hpp
index bce3b4991c9..adec3f81989 100644
--- a/lib/kokkos/core/unit_test/TestMDRange_c.hpp
+++ b/lib/kokkos/core/unit_test/TestMDRange_c.hpp
@@ -5,12 +5,19 @@
 
 namespace Test {
 
+TEST(TEST_CATEGORY, mdrange_1d) {
+  TestMDRange_1D<TEST_EXECSPACE>::test_construct_policies(127);
+  TestMDRange_1D<TEST_EXECSPACE>::test_for1(127);
+  TestMDRange_1D<TEST_EXECSPACE>::test_reduce1(127);
+}
+
 TEST(TEST_CATEGORY, mdrange_2d) {
   TestMDRange_2D<TEST_EXECSPACE>::test_reduce2(100, 100);
   TestMDRange_2D<TEST_EXECSPACE>::test_for2(100, 100);
 }
 
 TEST(TEST_CATEGORY, mdrange_array_reduce) {
+  TestMDRange_ReduceArray_1D<TEST_EXECSPACE>::test_arrayreduce1(7);
   TestMDRange_ReduceArray_2D<TEST_EXECSPACE>::test_arrayreduce2(4, 5);
   TestMDRange_ReduceArray_3D<TEST_EXECSPACE>::test_arrayreduce3(4, 5, 10);
 }
diff --git a/lib/kokkos/core/unit_test/TestMDRange_d.hpp b/lib/kokkos/core/unit_test/TestMDRange_d.hpp
index 03ae0d15508..da37ca39969 100644
--- a/lib/kokkos/core/unit_test/TestMDRange_d.hpp
+++ b/lib/kokkos/core/unit_test/TestMDRange_d.hpp
@@ -13,6 +13,7 @@ TEST(TEST_CATEGORY, mdrange_3d) {
 }
 
 TEST(TEST_CATEGORY, mdrange_neg_idx) {
+  TestMDRange_1D_NegIdx<TEST_EXECSPACE>::test_1D_negidx(128);
   TestMDRange_2D_NegIdx<TEST_EXECSPACE>::test_2D_negidx(128, 32);
   TestMDRange_3D_NegIdx<TEST_EXECSPACE>::test_3D_negidx(128, 32, 8);
   TestMDRange_4D_NegIdx<TEST_EXECSPACE>::test_4D_negidx(128, 32, 8, 8);
diff --git a/lib/kokkos/core/unit_test/TestMDSpanConversion.hpp b/lib/kokkos/core/unit_test/TestMDSpanConversion.hpp
index 7ad05c9596c..ffb50981930 100644
--- a/lib/kokkos/core/unit_test/TestMDSpanConversion.hpp
+++ b/lib/kokkos/core/unit_test/TestMDSpanConversion.hpp
@@ -502,6 +502,9 @@ TEST(TEST_CATEGORY, view_mdspan_conversion) {
   TestViewMDSpanConversion<int, TEST_EXECSPACE>::run_test();
 }
 
+// FIXME_NVHPC: Skipping for NVHPC with the Serial backend because running this
+// test causes a race condition in serial.self_similar_range_policy_computation.
+#if !(defined(KOKKOS_COMPILER_NVHPC) && defined(KOKKOS_ENABLE_OPENACC))
 TEST(TEST_CATEGORY, view_mdspan_conversion_with_stride) {
   {
     Kokkos::View<int ***, Kokkos::LayoutLeft> source("S", 20, 40, 70);
@@ -551,4 +554,5 @@ TEST(TEST_CATEGORY, view_mdspan_conversion_with_stride) {
     ASSERT_EQ(static_cast<int>(sub_v2.stride(1)), 1);
   }
 }
+#endif
 }  // namespace
diff --git a/lib/kokkos/core/unit_test/TestMathematicalFunctions.hpp b/lib/kokkos/core/unit_test/TestMathematicalFunctions.hpp
index e6087b3491f..566f628709f 100644
--- a/lib/kokkos/core/unit_test/TestMathematicalFunctions.hpp
+++ b/lib/kokkos/core/unit_test/TestMathematicalFunctions.hpp
@@ -19,6 +19,8 @@ import kokkos.core;
 #include <cstdint>
 #include <cfloat>
 
+#include "KokkosTest_Utils.hpp"
+
 #if defined(KOKKOS_ENABLE_CUDA) || defined(KOKKOS_ENABLE_HIP) || \
     defined(KOKKOS_ENABLE_SYCL) || defined(KOKKOS_ENABLE_OPENACC)
 #else
@@ -31,12 +33,12 @@ namespace KE = Kokkos::Experimental;
 template <class>
 struct math_unary_function_return_type;
 // Floating-point types
-#if defined(KOKKOS_HALF_T_IS_FLOAT) && !KOKKOS_HALF_T_IS_FLOAT
+#if !KOKKOS_HALF_T_IS_FLOAT
 template <> struct math_unary_function_return_type<KE::half_t> { using type = KE::half_t; };
-#endif // defined(KOKKOS_HALF_T_IS_FLOAT) && !KOKKOS_HALF_T_IS_FLOAT
-#if defined(KOKKOS_BHALF_T_IS_FLOAT) && !KOKKOS_BHALF_T_IS_FLOAT
+#endif // !KOKKOS_HALF_T_IS_FLOAT
+#if !KOKKOS_BHALF_T_IS_FLOAT
 template <> struct math_unary_function_return_type<KE::bhalf_t> { using type = KE::bhalf_t; };
-#endif // defined(KOKKOS_BHALF_T_IS_FLOAT) && !KOKKOS_BHALF_T_IS_FLOAT
+#endif // !KOKKOS_BHALF_T_IS_FLOAT
 template <> struct math_unary_function_return_type<      float> { using type =       float; };
 template <> struct math_unary_function_return_type<     double> { using type =      double; };
 #ifdef MATHEMATICAL_FUNCTIONS_HAVE_LONG_DOUBLE_OVERLOADS
@@ -56,7 +58,7 @@ template <class T>
 using math_unary_function_return_type_t = typename math_unary_function_return_type<T>::type;
 template <class, class>
 struct math_binary_function_return_type;
-#if defined(KOKKOS_HALF_T_IS_FLOAT) && !KOKKOS_HALF_T_IS_FLOAT
+#if !KOKKOS_HALF_T_IS_FLOAT
 template <> struct math_binary_function_return_type<KE::half_t, KE::half_t> { using type = KE::half_t; };
 template <> struct math_binary_function_return_type<short, KE::half_t> { using type = double; };
 template <> struct math_binary_function_return_type<unsigned short, KE::half_t> { using type = double; };
@@ -66,8 +68,8 @@ template <> struct math_binary_function_return_type<long, KE::half_t> { using ty
 template <> struct math_binary_function_return_type<unsigned long, KE::half_t> { using type = double; };
 template <> struct math_binary_function_return_type<long long, KE::half_t> { using type = double; };
 template <> struct math_binary_function_return_type<unsigned long long, KE::half_t> { using type = double; };
-#endif // defined(KOKKOS_HALF_T_IS_FLOAT) && !KOKKOS_HALF_T_IS_FLOAT
-#if defined(KOKKOS_BHALF_T_IS_FLOAT) && !KOKKOS_BHALF_T_IS_FLOAT
+#endif // !KOKKOS_HALF_T_IS_FLOAT
+#if !KOKKOS_BHALF_T_IS_FLOAT
 template <> struct math_binary_function_return_type<KE::bhalf_t, KE::bhalf_t> { using type = KE::bhalf_t; };
 template <> struct math_binary_function_return_type<KE::half_t, KE::bhalf_t> { using type = KE::half_t; };
 template <> struct math_binary_function_return_type<short, KE::bhalf_t> { using type = double; };
@@ -78,7 +80,7 @@ template <> struct math_binary_function_return_type<long, KE::bhalf_t> { using t
 template <> struct math_binary_function_return_type<unsigned long, KE::bhalf_t> { using type = double; };
 template <> struct math_binary_function_return_type<long long, KE::bhalf_t> { using type = double; };
 template <> struct math_binary_function_return_type<unsigned long long, KE::bhalf_t> { using type = double; };
-#endif // defined(KOKKOS_BHALF_T_IS_FLOAT) && !KOKKOS_BHALF_T_IS_FLOAT
+#endif // !KOKKOS_BHALF_T_IS_FLOAT
 template <> struct math_binary_function_return_type<             float,              float> { using type =       float; };
 template <> struct math_binary_function_return_type<             float,             double> { using type =      double; };
 template <> struct math_binary_function_return_type<             float,               bool> { using type =      double; };
@@ -220,113 +222,29 @@ template <class T, class U, class V>
 using math_ternary_function_return_type_t = math_binary_function_return_type_t<
     T, math_binary_function_return_type_t<U, V>>;
 
-struct FloatingPointComparison {
- private:
-  template <class T>
-  KOKKOS_FUNCTION double eps(T) const {
-    return DBL_EPSILON;
-  }
-#if defined(KOKKOS_HALF_T_IS_FLOAT) && !KOKKOS_HALF_T_IS_FLOAT
-  KOKKOS_FUNCTION
-  KE::half_t eps(KE::half_t) const {
-// FIXME_NVHPC compile-time error
-#ifdef KOKKOS_COMPILER_NVHPC
-    return 0.0009765625F;
-#else
-    return KE::epsilon<KE::half_t>::value;
-#endif
-  }
-#endif
-#if defined(KOKKOS_BHALF_T_IS_FLOAT) && !KOKKOS_BHALF_T_IS_FLOAT
-  KOKKOS_FUNCTION
-  KE::bhalf_t eps(KE::bhalf_t) const {
-// FIXME_NVHPC compile-time error
-#ifdef KOKKOS_COMPILER_NVHPC
-    return 0.0078125;
-#else
-    return KE::epsilon<KE::bhalf_t>::value;
-#endif
-  }
-#endif
-  KOKKOS_FUNCTION
-  double eps(float) const { return FLT_EPSILON; }
-// POWER9 gives unexpected values with LDBL_EPSILON issues
-// https://stackoverflow.com/questions/68960416/ppc64-long-doubles-machine-epsilon-calculation
-#if defined(KOKKOS_ARCH_POWER9) || defined(KOKKOS_ARCH_POWER8)
-  KOKKOS_FUNCTION
-  double eps(long double) const { return DBL_EPSILON; }
-#else
-  KOKKOS_FUNCTION
-  double eps(long double) const { return LDBL_EPSILON; }
-#endif
-  // Using absolute here instead of abs, since we actually test abs ...
-  template <class T>
-  KOKKOS_FUNCTION std::enable_if_t<std::is_signed_v<T>, T> absolute(
-      T val) const {
-    return val < T(0) ? -val : val;
-  }
-
-  template <class T>
-  KOKKOS_FUNCTION std::enable_if_t<!std::is_signed_v<T>, T> absolute(
-      T val) const {
-    return val;
-  }
-
- public:
-  template <class FPT>
-  KOKKOS_FUNCTION bool compare_near_zero(FPT const& fpv, int ulp) const {
-    auto abs_tol = eps(fpv) * ulp;
-
-    bool ar = absolute(fpv) <= abs_tol;
-    if (!ar) {
-      Kokkos::printf("absolute value exceeds tolerance [|%e| > %e]\n",
-                     (double)fpv, (double)abs_tol);
-    }
-
-    return ar;
-  }
-
-  template <class Lhs, class Rhs>
-  KOKKOS_FUNCTION bool compare(Lhs const& lhs, Rhs const& rhs, int ulp) const {
-    if (lhs == 0) {
-      return compare_near_zero(rhs, ulp);
-    } else if (rhs == 0) {
-      return compare_near_zero(lhs, ulp);
-    } else {
-      auto rel_tol     = (eps(lhs) < eps(rhs) ? eps(lhs) : eps(rhs)) * ulp;
-      double abs_diff  = static_cast<double>(rhs > lhs ? rhs - lhs : lhs - rhs);
-      double min_denom = static_cast<double>(
-          absolute(rhs) < absolute(lhs) ? absolute(rhs) : absolute(lhs));
-      double rel_diff = abs_diff / min_denom;
-      bool ar         = rel_diff <= rel_tol;
-      if (!ar) {
-        Kokkos::printf("relative difference exceeds tolerance [%e > %e]\n",
-                       (double)rel_diff, (double)rel_tol);
-      }
-
-      return ar;
-    }
-  }
-};
-
-struct IntegerComparison {
-  template <class Lhs, class Rhs>
-  KOKKOS_FUNCTION bool compare(Lhs const& lhs, Rhs const& rhs) const {
-    static_assert(std::is_integral_v<Lhs>);
-    static_assert(std::is_integral_v<Rhs>);
-    return lhs == rhs;
-  }
-};
-
 template <class Floating>
 struct ConvertibleTo {
   operator Floating() const;
 };
 
+// FIXME_CUDA nvcc 13.3.0 returns fixed-width floating point types.
+#if defined(KOKKOS_ENABLE_CUDA) && defined(KOKKOS_COMPILER_NVCC) && \
+    !defined(KOKKOS_ENABLE_CXX20)
+#define KOKKOS_TEST_STATIC_ASSERT_UNARY_PREDICATE(FUNC, FP_TYPE, RET_TYPE) \
+  using test_return_type =                                                 \
+      decltype(FUNC(std::declval<ConvertibleTo<FP_TYPE>>()));              \
+  static_assert(std::is_floating_point_v<RET_TYPE> &&                      \
+                    (std::is_floating_point_v<test_return_type> &&         \
+                     std::is_convertible_v<test_return_type, RET_TYPE> &&  \
+                     sizeof(test_return_type) == sizeof(RET_TYPE)) ||      \
+                !std::is_floating_point_v<RET_TYPE> &&                     \
+                    std::is_same_v<test_return_type, RET_TYPE>);
+#else
 #define KOKKOS_TEST_STATIC_ASSERT_UNARY_PREDICATE(FUNC, FP_TYPE, RET_TYPE)   \
   static_assert(                                                             \
       std::is_same_v<decltype(FUNC(std::declval<ConvertibleTo<FP_TYPE>>())), \
                      RET_TYPE>)
+#endif
 
 template <class>
 struct math_function_name;
@@ -767,10 +685,10 @@ DEFINE_TYPE_NAME(long long)
 DEFINE_TYPE_NAME(unsigned int)
 DEFINE_TYPE_NAME(unsigned long)
 DEFINE_TYPE_NAME(unsigned long long)
-#if defined(KOKKOS_HALF_T_IS_FLOAT) && !KOKKOS_HALF_T_IS_FLOAT
+#if !KOKKOS_HALF_T_IS_FLOAT
 DEFINE_TYPE_NAME(KE::half_t)
 #endif
-#if defined(KOKKOS_BHALF_T_IS_FLOAT) && !KOKKOS_BHALF_T_IS_FLOAT
+#if !KOKKOS_BHALF_T_IS_FLOAT
 DEFINE_TYPE_NAME(KE::bhalf_t)
 #endif
 DEFINE_TYPE_NAME(float)
@@ -781,7 +699,7 @@ DEFINE_TYPE_NAME(long double)
 
 template <class Space, class Func, class Arg, std::size_t N,
           class Ret = math_unary_function_return_type_t<Arg>>
-struct TestMathUnaryFunction : FloatingPointComparison {
+struct TestMathUnaryFunction : KokkosTest::FloatingPointComparison {
   Arg val_[N];
   Ret res_[N];
   TestMathUnaryFunction(const Arg (&val)[N]) {
@@ -843,7 +761,7 @@ void do_test_half_math_unary_function(const Arg (&x)[N]) {
   do_test_half_math_unary_function<T, TEST_EXECSPACE, MathUnaryFunction_##FUNC>
 
 template <class Space, class Func, class Arg, std::size_t N>
-struct TestIntMathUnaryFunction : IntegerComparison {
+struct TestIntMathUnaryFunction : KokkosTest::IntegerComparison {
   Arg val_[N];
   int res_[N];
   TestIntMathUnaryFunction(const Arg (&val)[N]) {
@@ -907,7 +825,7 @@ void do_test_int_half_math_unary_function(const Arg (&x)[N]) {
 
 template <class Space, class Func, class Arg1, class Arg2,
           class Ret = math_binary_function_return_type_t<Arg1, Arg2>>
-struct TestMathBinaryFunction : FloatingPointComparison {
+struct TestMathBinaryFunction : KokkosTest::FloatingPointComparison {
   Arg1 val1_;
   Arg2 val2_;
   Ret res_;
@@ -942,7 +860,7 @@ void do_test_math_binary_function(Arg1 arg1, Arg2 arg2) {
 
 template <class Space, class Func, class Arg1, class Arg2,
           class Ret = math_unary_function_return_type_t<Arg1>>
-struct TestMathBinaryIntFunction : FloatingPointComparison {
+struct TestMathBinaryIntFunction : KokkosTest::FloatingPointComparison {
   Arg1 val1_;
   Arg2 val2_;
   Ret res_;
@@ -977,7 +895,7 @@ void do_test_math_binary_int_function(Arg1 arg1, Arg2 arg2) {
 
 template <class Space, class Func, class Arg,
           class Ret = math_unary_function_return_type_t<Arg>>
-struct TestMathBinaryPtrFunction : FloatingPointComparison {
+struct TestMathBinaryPtrFunction : KokkosTest::FloatingPointComparison {
   Arg val_;
   Ret res_frac_;
   Ret res_int_;
@@ -1056,7 +974,7 @@ void do_test_math_binary_predicate(Arg1 arg1, Arg2 arg2) {
 
 template <class Space, class Func, class Arg,
           class Ret = math_unary_function_return_type_t<Arg>>
-struct TestMathBinaryIntPtrFunction : FloatingPointComparison {
+struct TestMathBinaryIntPtrFunction : KokkosTest::FloatingPointComparison {
   Arg val_;
   int res1_;
   Ret res2_;
@@ -1100,7 +1018,7 @@ void do_test_math_binary_int_ptr_function(Arg x) {
 
 template <class Space, class Func, class Arg1, class Arg2,
           class Ret = math_binary_function_return_type_t<Arg1, Arg2>>
-struct TestMathTernaryIntPtrFunction : FloatingPointComparison {
+struct TestMathTernaryIntPtrFunction : KokkosTest::FloatingPointComparison {
   Arg1 val1_;
   Arg2 val2_;
   int val_;
@@ -1140,7 +1058,7 @@ void do_test_math_ternary_int_ptr_function(Arg1 arg1, Arg2 arg2) {
 
 template <class Space, class Func, class Arg1, class Arg2, class Arg3,
           class Ret = math_ternary_function_return_type_t<Arg1, Arg2, Arg3>>
-struct TestMathTernaryFunction : FloatingPointComparison {
+struct TestMathTernaryFunction : KokkosTest::FloatingPointComparison {
   Arg1 val1_;
   Arg2 val2_;
   Arg3 val3_;
@@ -1925,13 +1843,13 @@ TEST(TEST_CATEGORY,
   TEST_MATH_FUNCTION(logb)({123.45l, 6789.0l});
 #endif
 
-#if defined(KOKKOS_HALF_T_IS_FLOAT) && KOKKOS_HALF_T_IS_FLOAT
+#if KOKKOS_HALF_T_IS_FLOAT
   do_test_math_binary_function<TEST_EXECSPACE, kk_nextafter>(
       0, static_cast<KE::half_t>(1.f));
   do_test_math_binary_function<TEST_EXECSPACE, kk_nextafter>(
       1, static_cast<KE::half_t>(2.f));
 #endif
-#if defined(KOKKOS_BHALF_T_IS_FLOAT) && KOKKOS_BHALF_T_IS_FLOAT
+#if KOKKOS_BHALF_T_IS_FLOAT
   do_test_math_binary_function<TEST_EXECSPACE, kk_nextafter>(
       0, static_cast<KE::bhalf_t>(1.f));
   do_test_math_binary_function<TEST_EXECSPACE, kk_nextafter>(
@@ -2104,7 +2022,8 @@ TEST(TEST_CATEGORY, mathematical_functions_floating_point_absolute_value) {
 }
 
 template <class Space>
-struct TestFloatingPointRemainderFunction : FloatingPointComparison {
+struct TestFloatingPointRemainderFunction
+    : KokkosTest::FloatingPointComparison {
   TestFloatingPointRemainderFunction() { run(); }
   void run() const {
     int errors = 0;
@@ -2149,13 +2068,14 @@ struct TestFloatingPointRemainderFunction : FloatingPointComparison {
 #endif
 #if !__FINITE_MATH_ONLY__
     // special values
+    using Kokkos::infinity;
     using Kokkos::isinf;
     using Kokkos::isnan;
-    if (!isnan(fmod(-KE::infinity<float>::value, 1.f)) ||
-        !(fmod(5.f, -KE::infinity<float>::value) == 5.f) ||
-        !isnan(fmod(5.f, 0.f)) ||
-        !isnan(fmod(-KE::quiet_NaN<float>::value, 1.f)) ||
-        !isnan(fmod(1.f, -KE::quiet_NaN<float>::value))) {
+    using Kokkos::quiet_NaN;
+    if (!isnan(fmod(-infinity<float>::value, 1.f)) ||
+        !(fmod(5.f, -infinity<float>::value) == 5.f) ||
+        !isnan(fmod(5.f, 0.f)) || !isnan(fmod(-quiet_NaN<float>::value, 1.f)) ||
+        !isnan(fmod(1.f, -quiet_NaN<float>::value))) {
       ++e;
       Kokkos::printf("failed fmod(floating_point) special values\n");
     }
@@ -2180,7 +2100,8 @@ TEST(TEST_CATEGORY, mathematical_functions_remainder_function) {
 }
 
 template <class Space>
-struct TestIEEEFloatingPointRemainderFunction : FloatingPointComparison {
+struct TestIEEEFloatingPointRemainderFunction
+    : KokkosTest::FloatingPointComparison {
   TestIEEEFloatingPointRemainderFunction() { run(); }
   void run() const {
     int errors = 0;
@@ -2226,10 +2147,12 @@ struct TestIEEEFloatingPointRemainderFunction : FloatingPointComparison {
 #endif
 #if !__FINITE_MATH_ONLY__
     // special values
+    using Kokkos::infinity;
     using Kokkos::isinf;
     using Kokkos::isnan;
-    if (!isnan(remainder(-KE::infinity<float>::value, 2.f)) ||
-        !isnan(remainder(-KE::quiet_NaN<float>::value, 2.f))) {
+    using Kokkos::quiet_NaN;
+    if (!isnan(remainder(-infinity<float>::value, 2.f)) ||
+        !isnan(remainder(-quiet_NaN<float>::value, 2.f))) {
       ++e;
       Kokkos::printf("failed remainder(floating_point) special values\n");
     }
@@ -2260,12 +2183,13 @@ TEST(TEST_CATEGORY, mathematical_functions_ieee_remainder_function) {
 #ifndef KOKKOS_MATHEMATICAL_FUNCTIONS_SKIP_2
 
 // Known to fail with
+// * CUDA 12.4 and GCC 12.1, 12.3
 // * CUDA 12.4 and GCC 13.2
 // * CUDA 12.8 and GCC 13.3, 14.2
 // * CUDA 13.0 and GCC 15.1
 #if defined(KOKKOS_COMPILER_NVCC) && \
     (defined(KOKKOS_COMPILER_GNU) && \
-     (KOKKOS_COMPILER_GNU >= 1300 && KOKKOS_COMPILER_GNU < 1600))
+     (KOKKOS_COMPILER_GNU >= 1210 && KOKKOS_COMPILER_GNU < 1600))
 #define KOKKOS_TEST_WORKAROUND_DEPRECATED_STD_ITERATOR_WARNINGS_PUSH() \
   KOKKOS_IMPL_DISABLE_DEPRECATED_WARNINGS_PUSH()
 
@@ -2285,10 +2209,10 @@ struct TestIsFinite {
     ASSERT_EQ(errors, 0);
   }
   KOKKOS_FUNCTION void operator()(int, int& e) const {
-    using KE::infinity;
-    using KE::quiet_NaN;
-    using KE::signaling_NaN;
+    using Kokkos::infinity;
     using Kokkos::isfinite;
+    using Kokkos::quiet_NaN;
+    using Kokkos::signaling_NaN;
     if (!isfinite(1) || !isfinite(INT_MAX)) {
       ++e;
       Kokkos::printf("failed isfinite(integral)\n");
@@ -2369,10 +2293,10 @@ struct TestIsInf {
     ASSERT_EQ(errors, 0);
   }
   KOKKOS_FUNCTION void operator()(int, int& e) const {
-    using KE::infinity;
-    using KE::quiet_NaN;
-    using KE::signaling_NaN;
+    using Kokkos::infinity;
     using Kokkos::isinf;
+    using Kokkos::quiet_NaN;
+    using Kokkos::signaling_NaN;
     if (isinf(1) || isinf(INT_MAX)) {
       ++e;
       Kokkos::printf("failed isinf(integral)\n");
@@ -2451,11 +2375,11 @@ struct TestFpClassify {
     ASSERT_EQ(errors, 0);
   }
   KOKKOS_FUNCTION void operator()(int, int& e) const {
-    using KE::denorm_min;
-    using KE::infinity;
-    using KE::quiet_NaN;
-    using KE::signaling_NaN;
+    using Kokkos::denorm_min;
     using Kokkos::fpclassify;
+    using Kokkos::infinity;
+    using Kokkos::quiet_NaN;
+    using Kokkos::signaling_NaN;
 
     if (fpclassify(0) != FP_ZERO || fpclassify(1) != FP_NORMAL) {
       ++e;
@@ -2551,10 +2475,10 @@ struct TestIsNaN {
     ASSERT_EQ(errors, 0);
   }
   KOKKOS_FUNCTION void operator()(int, int& e) const {
-    using KE::infinity;
-    using KE::quiet_NaN;
-    using KE::signaling_NaN;
+    using Kokkos::infinity;
     using Kokkos::isnan;
+    using Kokkos::quiet_NaN;
+    using Kokkos::signaling_NaN;
     if (isnan(1) || isnan(INT_MAX)) {
       ++e;
       Kokkos::printf("failed isnan(integral)\n");
@@ -2639,12 +2563,12 @@ struct TestIsNormal {
     ASSERT_EQ(errors, 0);
   }
   KOKKOS_FUNCTION void operator()(int, int& e) const {
-    using KE::denorm_min;
-    using KE::infinity;
-    using KE::norm_min;
-    using KE::quiet_NaN;
-    using KE::signaling_NaN;
+    using Kokkos::denorm_min;
+    using Kokkos::infinity;
     using Kokkos::isnormal;
+    using Kokkos::norm_min;
+    using Kokkos::quiet_NaN;
+    using Kokkos::signaling_NaN;
     if (isnormal(0) || !isnormal(1) || !isnormal(INT_MAX)) {
       ++e;
       Kokkos::printf("failed isnormal(integral)\n");
@@ -2753,12 +2677,12 @@ struct TestSignbit {
     ASSERT_EQ(errors, 0);
   }
   KOKKOS_FUNCTION void operator()(int, int& e) const {
-    using KE::denorm_min;
-    using KE::finite_max;
-    using KE::finite_min;
-    using KE::infinity;
-    using KE::quiet_NaN;
-    using KE::signaling_NaN;
+    using Kokkos::denorm_min;
+    using Kokkos::finite_max;
+    using Kokkos::finite_min;
+    using Kokkos::infinity;
+    using Kokkos::quiet_NaN;
+    using Kokkos::signaling_NaN;
     using Kokkos::signbit;
     if (signbit(1) || signbit(INT_MAX) || !signbit(-2) || !signbit(INT_MIN) ||
         signbit(0)) {
@@ -2906,11 +2830,15 @@ KE::half_t ref_test_fallback_half(KE::half_t) {
   // When SYCL is enabled, half_t is available on both the GPU and the CPU.
   return KE::half_t(0.f);
 #elif defined(KOKKOS_ENABLE_CUDA)
+#if KOKKOS_HALF_T_IS_FLOAT
+  return KE::half_t(1.f);
+#else
   if constexpr (std::is_same_v<TEST_EXECSPACE, Kokkos::Cuda>) {
     return KE::half_t(0.f);
   } else {
     return KE::half_t(1.f);
   }
+#endif
 #elif defined(KOKKOS_ENABLE_HIP)
   if constexpr (std::is_same_v<TEST_EXECSPACE, Kokkos::HIP>) {
     return KE::half_t(0.f);
@@ -2968,11 +2896,13 @@ struct TestNextAfterHalf {
     ASSERT_EQ(errors, 0);
   }
   KOKKOS_FUNCTION void operator()(int, int& e) const {
-    using KE::infinity;
-    using KE::quiet_NaN;
-    using KE::signaling_NaN;
+    using Kokkos::finite_max;
+    using Kokkos::finite_min;
+    using Kokkos::infinity;
     using Kokkos::isnan;
     using Kokkos::nextafter;
+    using Kokkos::quiet_NaN;
+    using Kokkos::signaling_NaN;
 
     // Define useful constants
     const std::uint16_t FP16_POS_ZERO     = 0x0000;
@@ -2986,11 +2916,10 @@ struct TestNextAfterHalf {
     const FP16Type neg_zero     = Kokkos::bit_cast<FP16Type>(FP16_NEG_ZERO);
     const FP16Type pos_smallest = Kokkos::bit_cast<FP16Type>(FP16_SMALLEST_POS);
     const FP16Type neg_smallest = Kokkos::bit_cast<FP16Type>(FP16_SMALLEST_NEG);
-    const FP16Type pos_max = Kokkos::Experimental::finite_max<FP16Type>::value;
-    const FP16Type neg_max = Kokkos::Experimental::finite_min<FP16Type>::value;
-    const FP16Type pos_inf = Kokkos::Experimental::infinity<FP16Type>::value;
-    const FP16Type neg_inf =
-        -static_cast<FP16Type>(Kokkos::Experimental::infinity<FP16Type>::value);
+    const FP16Type pos_max      = finite_max<FP16Type>::value;
+    const FP16Type neg_max      = finite_min<FP16Type>::value;
+    const FP16Type pos_inf      = infinity<FP16Type>::value;
+    const FP16Type neg_inf = -static_cast<FP16Type>(infinity<FP16Type>::value);
 
     // NaN Handling
     if (!isnan(nextafter(quiet_NaN<FP16Type>::value, pos_one)) ||
@@ -3081,11 +3010,11 @@ TEST(TEST_CATEGORY, mathematical_functions_nextafter_fp16) {
                   "not implemented yet";
 #else
   bool skipped = true;
-#if defined(KOKKOS_HALF_T_IS_FLOAT) && !KOKKOS_HALF_T_IS_FLOAT
+#if !KOKKOS_HALF_T_IS_FLOAT
   skipped      = false;
   TestNextAfterHalf<TEST_EXECSPACE, Kokkos::Experimental::half_t>();
 #endif
-#if defined(KOKKOS_BHALF_T_IS_FLOAT) && !KOKKOS_BHALF_T_IS_FLOAT
+#if !KOKKOS_BHALF_T_IS_FLOAT
   skipped = false;
   TestNextAfterHalf<TEST_EXECSPACE, Kokkos::Experimental::bhalf_t>();
 #endif
@@ -3112,23 +3041,29 @@ struct TestNextToward {
 
   template <bool finite_math_only>
   void test_float() const {
+    using Kokkos::denorm_min;
+    using Kokkos::finite_max;
+    using Kokkos::finite_min;
+    using Kokkos::infinity;
     using Kokkos::isnan;
     using Kokkos::nexttoward;
+    using Kokkos::quiet_NaN;
+    using Kokkos::signaling_NaN;
 
     const T pos_one{1.0f}, neg_one{-1.0f};
     const T pos_zero{0.0f}, neg_zero{-0.0f};
-    const T pos_smallest = KE::denorm_min<T>::value;
-    const T neg_smallest = -static_cast<T>(KE::denorm_min<T>::value);
-    const T pos_max      = KE::finite_max<T>::value;
-    const T neg_max      = KE::finite_min<T>::value;
-    const T pos_inf      = KE::infinity<T>::value;
-    const T neg_inf      = -static_cast<T>(KE::infinity<T>::value);
+    const T pos_smallest = denorm_min<T>::value;
+    const T neg_smallest = -static_cast<T>(denorm_min<T>::value);
+    const T pos_max      = finite_max<T>::value;
+    const T neg_max      = finite_min<T>::value;
+    const T pos_inf      = infinity<T>::value;
+    const T neg_inf      = -static_cast<T>(infinity<T>::value);
 
     long double target_pos_one{1.0l}, target_pos_two{2.0l};
     long double target_neg_one{-1.0l}, target_neg_two{-2.0l};
     long double target_pos_zero{0.0l}, target_neg_zero{-0.0l};
-    long double target_pos_inf{KE::infinity<long double>::value};
-    long double target_neg_inf{-KE::infinity<long double>::value};
+    long double target_pos_inf{infinity<long double>::value};
+    long double target_neg_inf{-infinity<long double>::value};
 
     // Check return type
     testing::StaticAssertTypeEq<decltype(nexttoward(pos_one, target_pos_one)),
@@ -3141,27 +3076,25 @@ struct TestNextToward {
           static_cast<std::string>(Kokkos::Impl::TypeInfo<T>::name()) +
           " type nexttoward(NaN)";
 
-      EXPECT_TRUE(isnan(nexttoward(KE::quiet_NaN<T>::value, target_pos_one)))
+      EXPECT_TRUE(isnan(nexttoward(quiet_NaN<T>::value, target_pos_one)))
           << nan_err_msg;
-      EXPECT_TRUE(
-          isnan(nexttoward(KE::signaling_NaN<T>::value, target_pos_one)))
+      EXPECT_TRUE(isnan(nexttoward(signaling_NaN<T>::value, target_pos_one)))
           << nan_err_msg;
-      EXPECT_TRUE(isnan(nexttoward(pos_one, KE::quiet_NaN<long double>::value)))
+      EXPECT_TRUE(isnan(nexttoward(pos_one, quiet_NaN<long double>::value)))
           << nan_err_msg;
-      EXPECT_TRUE(
-          isnan(nexttoward(pos_one, KE::signaling_NaN<long double>::value)))
+      EXPECT_TRUE(isnan(nexttoward(pos_one, signaling_NaN<long double>::value)))
           << nan_err_msg;
-      EXPECT_TRUE(isnan(nexttoward(KE::quiet_NaN<T>::value,
-                                   KE::quiet_NaN<long double>::value)))
+      EXPECT_TRUE(
+          isnan(nexttoward(quiet_NaN<T>::value, quiet_NaN<long double>::value)))
           << nan_err_msg;
-      EXPECT_TRUE(isnan(nexttoward(KE::quiet_NaN<T>::value,
-                                   KE::signaling_NaN<long double>::value)))
+      EXPECT_TRUE(isnan(
+          nexttoward(quiet_NaN<T>::value, signaling_NaN<long double>::value)))
           << nan_err_msg;
-      EXPECT_TRUE(isnan(nexttoward(KE::signaling_NaN<T>::value,
-                                   KE::quiet_NaN<long double>::value)))
+      EXPECT_TRUE(isnan(
+          nexttoward(signaling_NaN<T>::value, quiet_NaN<long double>::value)))
           << nan_err_msg;
-      EXPECT_TRUE(isnan(nexttoward(KE::signaling_NaN<T>::value,
-                                   KE::signaling_NaN<long double>::value)))
+      EXPECT_TRUE(isnan(nexttoward(signaling_NaN<T>::value,
+                                   signaling_NaN<long double>::value)))
           << nan_err_msg;
     }
 
diff --git a/lib/kokkos/core/unit_test/TestMathematicalSpecialFunctions.hpp b/lib/kokkos/core/unit_test/TestMathematicalSpecialFunctions.hpp
index 0c90851c6aa..193feb8d1c9 100644
--- a/lib/kokkos/core/unit_test/TestMathematicalSpecialFunctions.hpp
+++ b/lib/kokkos/core/unit_test/TestMathematicalSpecialFunctions.hpp
@@ -21,7 +21,7 @@ struct TestExponentialIntergral1Function {
 
   void testit() {
     using Kokkos::fabs;
-    using Kokkos::Experimental::infinity;
+    using Kokkos::infinity;
 
     d_x      = ViewType("d_x", 15);
     d_expint = ViewType("d_expint", 15);
@@ -100,7 +100,7 @@ struct TestComplexErrorFunction {
   DblHostViewType h_ref_erfcx_dbl;
 
   void testit() {
-    using Kokkos::Experimental::infinity;
+    using Kokkos::infinity;
 
     d_z         = ViewType("d_z", 52);
     d_erf       = ViewType("d_erf", 52);
@@ -448,7 +448,7 @@ struct TestComplexBesselJ0Y0Function {
   HostViewType h_ref_cbj0_large, h_ref_cby0_large;
 
   void testit() {
-    using Kokkos::Experimental::infinity;
+    using Kokkos::infinity;
 
     int N      = 25;
     d_z        = ViewType("d_z", N);
@@ -739,7 +739,7 @@ struct TestComplexBesselJ1Y1Function {
   HostViewType h_ref_cbj1_large, h_ref_cby1_large;
 
   void testit() {
-    using Kokkos::Experimental::infinity;
+    using Kokkos::infinity;
 
     int N      = 25;
     d_z        = ViewType("d_z", N);
@@ -1035,7 +1035,7 @@ struct TestComplexBesselI0K0Function {
   HostViewType h_ref_cbi0_large, h_ref_cbk0_large;
 
   void testit() {
-    using Kokkos::Experimental::infinity;
+    using Kokkos::infinity;
 
     int N      = 26;
     d_z        = ViewType("d_z", N);
@@ -1280,7 +1280,7 @@ struct TestComplexBesselI1K1Function {
   HostViewType h_ref_cbi1_large, h_ref_cbk1_large;
 
   void testit() {
-    using Kokkos::Experimental::infinity;
+    using Kokkos::infinity;
 
     int N      = 25;
     d_z        = ViewType("d_z", N);
@@ -1522,7 +1522,7 @@ struct TestComplexBesselH1Function {
   HostViewType h_ref_ch10, h_ref_ch11;
 
   void testit() {
-    using Kokkos::Experimental::infinity;
+    using Kokkos::infinity;
 
     int N      = 25;
     d_z        = ViewType("d_z", N);
@@ -1715,7 +1715,7 @@ struct TestComplexBesselH2Function {
   HostViewType h_ref_ch20, h_ref_ch21;
 
   void testit() {
-    using Kokkos::Experimental::infinity;
+    using Kokkos::infinity;
 
     int N      = 25;
     d_z        = ViewType("d_z", N);
diff --git a/lib/kokkos/core/unit_test/TestNumericTraits.hpp b/lib/kokkos/core/unit_test/TestNumericTraits.hpp
index 41bebd9a6f0..6ab249b546f 100644
--- a/lib/kokkos/core/unit_test/TestNumericTraits.hpp
+++ b/lib/kokkos/core/unit_test/TestNumericTraits.hpp
@@ -45,12 +45,12 @@ struct extrema {
   DEFINE_EXTREMA(unsigned long, 0UL, ULONG_MAX)
   DEFINE_EXTREMA(long long, LLONG_MIN, LLONG_MAX)
   DEFINE_EXTREMA(unsigned long long, 0ULL, ULLONG_MAX)
-#if defined(KOKKOS_HALF_T_IS_FLOAT) && !KOKKOS_HALF_T_IS_FLOAT
+#if !KOKKOS_HALF_T_IS_FLOAT
   DEFINE_EXTREMA(Kokkos::Experimental::half_t,
                  Kokkos::Experimental::half_t(-65504.0f),
                  Kokkos::Experimental::half_t(65504.0f))
 #endif
-#if defined(KOKKOS_BHALF_T_IS_FLOAT) && !KOKKOS_BHALF_T_IS_FLOAT
+#if !KOKKOS_BHALF_T_IS_FLOAT
   DEFINE_EXTREMA(Kokkos::Experimental::bhalf_t,
                  Kokkos::Experimental::bhalf_t(-3.38953139e38f),
                  Kokkos::Experimental::bhalf_t(3.38953139e38f))
@@ -63,23 +63,23 @@ struct extrema {
 };
 
 // clang-format off
-struct Infinity { template <class T> using trait = Kokkos::Experimental::infinity<T>; };
-struct Epsilon { template <class T> using trait = Kokkos::Experimental::epsilon<T>; };
-struct FiniteMin { template <class T> using trait = Kokkos::Experimental::finite_min<T>; };
-struct FiniteMax { template <class T> using trait = Kokkos::Experimental::finite_max<T>; };
-struct RoundError { template <class T> using trait = Kokkos::Experimental::round_error<T>; };
-struct NormMin { template <class T> using trait = Kokkos::Experimental::norm_min<T>; };
-struct DenormMin { template <class T> using trait = Kokkos::Experimental::denorm_min<T>; };
-struct Digits { template <class T> using trait = Kokkos::Experimental::digits<T>; };
-struct Digits10 { template <class T> using trait = Kokkos::Experimental::digits10<T>; };
-struct MaxDigits10 { template <class T> using trait = Kokkos::Experimental::max_digits10<T>; };
-struct Radix { template <class T> using trait = Kokkos::Experimental::radix<T>; };
-struct MinExponent { template <class T> using trait = Kokkos::Experimental::min_exponent<T>; };
-struct MaxExponent { template <class T> using trait = Kokkos::Experimental::max_exponent<T>; };
-struct MinExponent10 { template <class T> using trait = Kokkos::Experimental::min_exponent10<T>; };
-struct MaxExponent10 { template <class T> using trait = Kokkos::Experimental::max_exponent10<T>; };
-struct QuietNaN { template <class T> using trait = Kokkos::Experimental::quiet_NaN<T>; };
-struct SignalingNaN { template <class T> using trait = Kokkos::Experimental::signaling_NaN<T>; };
+struct Infinity { template <class T> using trait = Kokkos::infinity<T>; };
+struct Epsilon { template <class T> using trait = Kokkos::epsilon<T>; };
+struct FiniteMin { template <class T> using trait = Kokkos::finite_min<T>; };
+struct FiniteMax { template <class T> using trait = Kokkos::finite_max<T>; };
+struct RoundError { template <class T> using trait = Kokkos::round_error<T>; };
+struct NormMin { template <class T> using trait = Kokkos::norm_min<T>; };
+struct DenormMin { template <class T> using trait = Kokkos::denorm_min<T>; };
+struct Digits { template <class T> using trait = Kokkos::digits<T>; };
+struct Digits10 { template <class T> using trait = Kokkos::digits10<T>; };
+struct MaxDigits10 { template <class T> using trait = Kokkos::max_digits10<T>; };
+struct Radix { template <class T> using trait = Kokkos::radix<T>; };
+struct MinExponent { template <class T> using trait = Kokkos::min_exponent<T>; };
+struct MaxExponent { template <class T> using trait = Kokkos::max_exponent<T>; };
+struct MinExponent10 { template <class T> using trait = Kokkos::min_exponent10<T>; };
+struct MaxExponent10 { template <class T> using trait = Kokkos::max_exponent10<T>; };
+struct QuietNaN { template <class T> using trait = Kokkos::quiet_NaN<T>; };
+struct SignalingNaN { template <class T> using trait = Kokkos::signaling_NaN<T>; };
 // clang-format on
 
 template <class T>
@@ -110,7 +110,7 @@ struct TestNumericTraits {
   }
 
   KOKKOS_FUNCTION void operator()(Infinity, int, int& e) const {
-    using Kokkos::Experimental::infinity;
+    using Kokkos::infinity;
     T const inf  = infinity<T>::value;
     T const zero = 0;
     e += (int)!(inf + inf == inf);
@@ -119,7 +119,7 @@ struct TestNumericTraits {
   }
 
   KOKKOS_FUNCTION void operator()(Epsilon, int, int& e) const {
-    using Kokkos::Experimental::epsilon;
+    using Kokkos::epsilon;
     T const eps = epsilon<T>::value;
     T const one = 1;
     // Avoid higher precision intermediate representation
@@ -131,8 +131,8 @@ struct TestNumericTraits {
   }
 
   KOKKOS_FUNCTION void operator()(FiniteMin, int, int& e) const {
-    using Kokkos::Experimental::finite_max;
-    using Kokkos::Experimental::finite_min;
+    using Kokkos::finite_max;
+    using Kokkos::finite_min;
     auto const min = finite_min<T>::value;
     auto const max = finite_max<T>::value;
     e += (int)!(min == extrema::min(T{}));
@@ -155,7 +155,7 @@ struct TestNumericTraits {
   KOKKOS_FUNCTION void operator()(MaxExponent10, int, int&) const { use_on_device(); }
   // clang-format on
   KOKKOS_FUNCTION void operator()(QuietNaN, int, int& e) const {
-    using Kokkos::Experimental::quiet_NaN;
+    using Kokkos::quiet_NaN;
     constexpr auto nan = quiet_NaN<T>::value;
     auto const zero    = T(0);
     e += (int)!(nan != nan);
@@ -163,7 +163,7 @@ struct TestNumericTraits {
     use_on_device();
   }
   KOKKOS_FUNCTION void operator()(SignalingNaN, int, int& e) const {
-    using Kokkos::Experimental::signaling_NaN;
+    using Kokkos::signaling_NaN;
     constexpr auto nan = signaling_NaN<T>::value;
     auto const zero    = T(0);
     e += (int)!(nan != nan);
@@ -406,11 +406,11 @@ namespace NumericTraitsSFINAE {
 
 struct HasNoSpecialization {};
 
-#define CHECK_TRAIT_IS_SFINAE_FRIENDLY(TRAIT)                              \
-  template <class T>                                                       \
-  using TRAIT##_value_t = decltype(Kokkos::Experimental::TRAIT<T>::value); \
-  template <class T>                                                       \
-  using has_##TRAIT = Kokkos::is_detected<TRAIT##_value_t, T>;             \
+#define CHECK_TRAIT_IS_SFINAE_FRIENDLY(TRAIT)                  \
+  template <class T>                                           \
+  using TRAIT##_value_t = decltype(Kokkos::TRAIT<T>::value);   \
+  template <class T>                                           \
+  using has_##TRAIT = Kokkos::is_detected<TRAIT##_value_t, T>; \
   static_assert(!has_##TRAIT<HasNoSpecialization>::value);
 
 CHECK_TRAIT_IS_SFINAE_FRIENDLY(infinity)
@@ -436,14 +436,14 @@ CHECK_TRAIT_IS_SFINAE_FRIENDLY(max_exponent10)
 
 // Example detecting presence or absence of values
 template <class T>
-using infinity_value_t = decltype(Kokkos::Experimental::infinity<T>::value);
+using infinity_value_t = decltype(Kokkos::infinity<T>::value);
 
 template <class T>
 using has_infinity = Kokkos::is_detected<infinity_value_t, T>;
 
 template <class T, std::enable_if_t<has_infinity<T>::value>* = nullptr>
 constexpr T legacy_std_numeric_limits_infinity() {
-  return Kokkos::Experimental::infinity<T>::value;
+  return Kokkos::infinity<T>::value;
 }
 
 template <class T, std::enable_if_t<!has_infinity<T>::value>* = nullptr>
@@ -465,13 +465,11 @@ struct AssertIntEquality<V, V> {
   static constexpr bool value = true;
 };
 #define CHECK_SAME_AS_NUMERIC_LIMITS_MEMBER_CONSTANT(T, TRAIT)           \
-  static_assert(AssertIntEquality<Kokkos::Experimental::TRAIT<T>::value, \
+  static_assert(AssertIntEquality<Kokkos::TRAIT<T>::value,               \
                                   std::numeric_limits<T>::TRAIT>::value, \
                 "")
 #define CHECK_SAME_AS_NUMERIC_LIMITS_MEMBER_FUNCTION(T, TRAIT) \
-  static_assert(Kokkos::Experimental::TRAIT<T>::value ==       \
-                    std::numeric_limits<T>::TRAIT(),           \
-                "")
+  static_assert(Kokkos::TRAIT<T>::value == std::numeric_limits<T>::TRAIT(), "")
 
 CHECK_SAME_AS_NUMERIC_LIMITS_MEMBER_FUNCTION(float, infinity);
 CHECK_SAME_AS_NUMERIC_LIMITS_MEMBER_FUNCTION(double, infinity);
@@ -487,39 +485,39 @@ CHECK_SAME_AS_NUMERIC_LIMITS_MEMBER_FUNCTION(double, denorm_min);
 CHECK_SAME_AS_NUMERIC_LIMITS_MEMBER_FUNCTION(long double, denorm_min);
 
 // clang-format off
-static_assert(Kokkos::Experimental::norm_min<float      >::value == std::numeric_limits<      float>::min());
-static_assert(Kokkos::Experimental::norm_min<double     >::value == std::numeric_limits<     double>::min());
-static_assert(Kokkos::Experimental::norm_min<long double>::value == std::numeric_limits<long double>::min());
+static_assert(Kokkos::norm_min<float      >::value == std::numeric_limits<      float>::min());
+static_assert(Kokkos::norm_min<double     >::value == std::numeric_limits<     double>::min());
+static_assert(Kokkos::norm_min<long double>::value == std::numeric_limits<long double>::min());
 // integer types
-static_assert(Kokkos::Experimental::finite_min<char                  >::value == std::numeric_limits<                  char>::min());
-static_assert(Kokkos::Experimental::finite_min<signed char           >::value == std::numeric_limits<           signed char>::min());
-static_assert(Kokkos::Experimental::finite_min<unsigned char         >::value == std::numeric_limits<         unsigned char>::min());
-static_assert(Kokkos::Experimental::finite_min<short                 >::value == std::numeric_limits<                 short>::min());
-static_assert(Kokkos::Experimental::finite_min<unsigned short        >::value == std::numeric_limits<        unsigned short>::min());
-static_assert(Kokkos::Experimental::finite_min<int                   >::value == std::numeric_limits<                   int>::min());
-static_assert(Kokkos::Experimental::finite_min<unsigned int          >::value == std::numeric_limits<          unsigned int>::min());
-static_assert(Kokkos::Experimental::finite_min<long int              >::value == std::numeric_limits<              long int>::min());
-static_assert(Kokkos::Experimental::finite_min<unsigned long int     >::value == std::numeric_limits<     unsigned long int>::min());
-static_assert(Kokkos::Experimental::finite_min<long long int         >::value == std::numeric_limits<         long long int>::min());
-static_assert(Kokkos::Experimental::finite_min<unsigned long long int>::value == std::numeric_limits<unsigned long long int>::min());
-static_assert(Kokkos::Experimental::finite_max<char                  >::value == std::numeric_limits<                  char>::max());
-static_assert(Kokkos::Experimental::finite_max<signed char           >::value == std::numeric_limits<           signed char>::max());
-static_assert(Kokkos::Experimental::finite_max<unsigned char         >::value == std::numeric_limits<         unsigned char>::max());
-static_assert(Kokkos::Experimental::finite_max<short                 >::value == std::numeric_limits<                 short>::max());
-static_assert(Kokkos::Experimental::finite_max<unsigned short        >::value == std::numeric_limits<        unsigned short>::max());
-static_assert(Kokkos::Experimental::finite_max<int                   >::value == std::numeric_limits<                   int>::max());
-static_assert(Kokkos::Experimental::finite_max<unsigned int          >::value == std::numeric_limits<          unsigned int>::max());
-static_assert(Kokkos::Experimental::finite_max<long int              >::value == std::numeric_limits<              long int>::max());
-static_assert(Kokkos::Experimental::finite_max<unsigned long int     >::value == std::numeric_limits<     unsigned long int>::max());
-static_assert(Kokkos::Experimental::finite_max<long long int         >::value == std::numeric_limits<         long long int>::max());
-static_assert(Kokkos::Experimental::finite_max<unsigned long long int>::value == std::numeric_limits<unsigned long long int>::max());
+static_assert(Kokkos::finite_min<char                  >::value == std::numeric_limits<                  char>::min());
+static_assert(Kokkos::finite_min<signed char           >::value == std::numeric_limits<           signed char>::min());
+static_assert(Kokkos::finite_min<unsigned char         >::value == std::numeric_limits<         unsigned char>::min());
+static_assert(Kokkos::finite_min<short                 >::value == std::numeric_limits<                 short>::min());
+static_assert(Kokkos::finite_min<unsigned short        >::value == std::numeric_limits<        unsigned short>::min());
+static_assert(Kokkos::finite_min<int                   >::value == std::numeric_limits<                   int>::min());
+static_assert(Kokkos::finite_min<unsigned int          >::value == std::numeric_limits<          unsigned int>::min());
+static_assert(Kokkos::finite_min<long int              >::value == std::numeric_limits<              long int>::min());
+static_assert(Kokkos::finite_min<unsigned long int     >::value == std::numeric_limits<     unsigned long int>::min());
+static_assert(Kokkos::finite_min<long long int         >::value == std::numeric_limits<         long long int>::min());
+static_assert(Kokkos::finite_min<unsigned long long int>::value == std::numeric_limits<unsigned long long int>::min());
+static_assert(Kokkos::finite_max<char                  >::value == std::numeric_limits<                  char>::max());
+static_assert(Kokkos::finite_max<signed char           >::value == std::numeric_limits<           signed char>::max());
+static_assert(Kokkos::finite_max<unsigned char         >::value == std::numeric_limits<         unsigned char>::max());
+static_assert(Kokkos::finite_max<short                 >::value == std::numeric_limits<                 short>::max());
+static_assert(Kokkos::finite_max<unsigned short        >::value == std::numeric_limits<        unsigned short>::max());
+static_assert(Kokkos::finite_max<int                   >::value == std::numeric_limits<                   int>::max());
+static_assert(Kokkos::finite_max<unsigned int          >::value == std::numeric_limits<          unsigned int>::max());
+static_assert(Kokkos::finite_max<long int              >::value == std::numeric_limits<              long int>::max());
+static_assert(Kokkos::finite_max<unsigned long int     >::value == std::numeric_limits<     unsigned long int>::max());
+static_assert(Kokkos::finite_max<long long int         >::value == std::numeric_limits<         long long int>::max());
+static_assert(Kokkos::finite_max<unsigned long long int>::value == std::numeric_limits<unsigned long long int>::max());
 // floating point types
-static_assert(Kokkos::Experimental::finite_min<float      >::value == -std::numeric_limits<      float>::max());
-static_assert(Kokkos::Experimental::finite_min<double     >::value == -std::numeric_limits<     double>::max());
-static_assert(Kokkos::Experimental::finite_min<long double>::value == -std::numeric_limits<long double>::max());
-static_assert(Kokkos::Experimental::finite_max<float      >::value ==  std::numeric_limits<      float>::max());
-static_assert(Kokkos::Experimental::finite_max<double     >::value ==  std::numeric_limits<     double>::max());
-static_assert(Kokkos::Experimental::finite_max<long double>::value ==  std::numeric_limits<long double>::max());
+static_assert(Kokkos::finite_min<float      >::value == -std::numeric_limits<      float>::max());
+static_assert(Kokkos::finite_min<double     >::value == -std::numeric_limits<     double>::max());
+static_assert(Kokkos::finite_min<long double>::value == -std::numeric_limits<long double>::max());
+static_assert(Kokkos::finite_max<float      >::value ==  std::numeric_limits<      float>::max());
+static_assert(Kokkos::finite_max<double     >::value ==  std::numeric_limits<     double>::max());
+static_assert(Kokkos::finite_max<long double>::value ==  std::numeric_limits<long double>::max());
 // clang-format on
 
 CHECK_SAME_AS_NUMERIC_LIMITS_MEMBER_CONSTANT(bool, digits);
@@ -586,13 +584,11 @@ CHECK_SAME_AS_NUMERIC_LIMITS_MEMBER_CONSTANT(long double, max_exponent10);
 #undef CHECK_SAME_AS_NUMERIC_LIMITS_MEMBER_FUNCTION
 #undef CHECK_SAME_AS_NUMERIC_LIMITS_MEMBER_CONSTANT
 
-#define CHECK_NAN_SAME_AS_NUMERIC_LIMITS_MEMBER_FUNCTION(T, TRAIT) \
-  static_assert(Kokkos::Experimental::TRAIT<T>::value !=           \
-                Kokkos::Experimental::TRAIT<T>::value);            \
-  static_assert(std::numeric_limits<T>::TRAIT() !=                 \
-                std::numeric_limits<T>::TRAIT());                  \
-  static_assert(Kokkos::Experimental::TRAIT<T>::value !=           \
-                std::numeric_limits<T>::TRAIT())
+#define CHECK_NAN_SAME_AS_NUMERIC_LIMITS_MEMBER_FUNCTION(T, TRAIT)   \
+  static_assert(Kokkos::TRAIT<T>::value != Kokkos::TRAIT<T>::value); \
+  static_assert(std::numeric_limits<T>::TRAIT() !=                   \
+                std::numeric_limits<T>::TRAIT());                    \
+  static_assert(Kokkos::TRAIT<T>::value != std::numeric_limits<T>::TRAIT())
 
 // Workaround compiler issue error: expression must have a constant value
 // See kokkos/kokkos#4574
@@ -609,13 +605,11 @@ CHECK_NAN_SAME_AS_NUMERIC_LIMITS_MEMBER_FUNCTION(long double, signaling_NaN);
 
 #undef CHECK_NAN_SAME_AS_NUMERIC_LIMITS_MEMBER_FUNCTION
 
-#define CHECK_INSTANTIATED_ON_CV_QUALIFIED_TYPES(T, TRAIT)              \
-  static_assert(Kokkos::Experimental::TRAIT<T const>::value ==          \
-                Kokkos::Experimental::TRAIT<T>::value);                 \
-  static_assert(Kokkos::Experimental::TRAIT<T volatile>::value ==       \
-                Kokkos::Experimental::TRAIT<T>::value);                 \
-  static_assert(Kokkos::Experimental::TRAIT<T const volatile>::value == \
-                Kokkos::Experimental::TRAIT<T>::value)
+#define CHECK_INSTANTIATED_ON_CV_QUALIFIED_TYPES(T, TRAIT)                    \
+  static_assert(Kokkos::TRAIT<T const>::value == Kokkos::TRAIT<T>::value);    \
+  static_assert(Kokkos::TRAIT<T volatile>::value == Kokkos::TRAIT<T>::value); \
+  static_assert(Kokkos::TRAIT<T const volatile>::value ==                     \
+                Kokkos::TRAIT<T>::value)
 
 #define CHECK_INSTANTIATED_ON_CV_QUALIFIED_TYPES_FLOATING_POINT(TRAIT) \
   CHECK_INSTANTIATED_ON_CV_QUALIFIED_TYPES(float, TRAIT);              \
@@ -661,15 +655,12 @@ CHECK_INSTANTIATED_ON_CV_QUALIFIED_TYPES_FLOATING_POINT(max_exponent10);
 #undef CHECK_INSTANTIATED_ON_CV_QUALIFIED_TYPES_FLOATING_POINT
 #undef CHECK_INSTANTIATED_ON_CV_QUALIFIED_TYPES
 
-#define CHECK_NAN_INSTANTIATED_ON_CV_QUALIFIED_TYPES(T, TRAIT)          \
-  static_assert(Kokkos::Experimental::TRAIT<T>::value !=                \
-                Kokkos::Experimental::TRAIT<T>::value);                 \
-  static_assert(Kokkos::Experimental::TRAIT<T const>::value !=          \
-                Kokkos::Experimental::TRAIT<T>::value);                 \
-  static_assert(Kokkos::Experimental::TRAIT<T volatile>::value !=       \
-                Kokkos::Experimental::TRAIT<T>::value);                 \
-  static_assert(Kokkos::Experimental::TRAIT<T const volatile>::value != \
-                Kokkos::Experimental::TRAIT<T>::value)
+#define CHECK_NAN_INSTANTIATED_ON_CV_QUALIFIED_TYPES(T, TRAIT)                \
+  static_assert(Kokkos::TRAIT<T>::value != Kokkos::TRAIT<T>::value);          \
+  static_assert(Kokkos::TRAIT<T const>::value != Kokkos::TRAIT<T>::value);    \
+  static_assert(Kokkos::TRAIT<T volatile>::value != Kokkos::TRAIT<T>::value); \
+  static_assert(Kokkos::TRAIT<T const volatile>::value !=                     \
+                Kokkos::TRAIT<T>::value)
 
 #define CHECK_NAN_INSTANTIATED_ON_CV_QUALIFIED_TYPES_FLOATING_POINT(TRAIT) \
   CHECK_NAN_INSTANTIATED_ON_CV_QUALIFIED_TYPES(float, TRAIT);              \
@@ -682,6 +673,60 @@ CHECK_NAN_INSTANTIATED_ON_CV_QUALIFIED_TYPES_FLOATING_POINT(signaling_NaN);
 #undef CHECK_NAN_INSTANTIATED_ON_CV_QUALIFIED_TYPES_FLOATING_POINT
 #undef CHECK_NAN_INSTANTIATED_ON_CV_QUALIFIED_TYPES
 
+#define CHECK_BACKWARD_COMPATIBILITY(T, TRAIT)          \
+  static_assert(Kokkos::TRAIT<T>::value ==              \
+                Kokkos::Experimental::TRAIT<T>::value); \
+  static_assert(Kokkos::TRAIT##_v<T> == Kokkos::Experimental::TRAIT##_v<T>)
+
+#define CHECK_BACKWARD_COMPATIBILITY_INTEGRAL(TRAIT)      \
+  CHECK_BACKWARD_COMPATIBILITY(bool, TRAIT);              \
+  CHECK_BACKWARD_COMPATIBILITY(char, TRAIT);              \
+  CHECK_BACKWARD_COMPATIBILITY(signed char, TRAIT);       \
+  CHECK_BACKWARD_COMPATIBILITY(unsigned char, TRAIT);     \
+  CHECK_BACKWARD_COMPATIBILITY(short, TRAIT);             \
+  CHECK_BACKWARD_COMPATIBILITY(unsigned short, TRAIT);    \
+  CHECK_BACKWARD_COMPATIBILITY(int, TRAIT);               \
+  CHECK_BACKWARD_COMPATIBILITY(unsigned int, TRAIT);      \
+  CHECK_BACKWARD_COMPATIBILITY(long int, TRAIT);          \
+  CHECK_BACKWARD_COMPATIBILITY(unsigned long int, TRAIT); \
+  CHECK_BACKWARD_COMPATIBILITY(long long int, TRAIT);     \
+  CHECK_BACKWARD_COMPATIBILITY(unsigned long long int, TRAIT)
+
+#define CHECK_BACKWARD_COMPATIBILITY_FLOATING_POINT(TRAIT) \
+  CHECK_BACKWARD_COMPATIBILITY(float, TRAIT);              \
+  CHECK_BACKWARD_COMPATIBILITY(double, TRAIT);             \
+  CHECK_BACKWARD_COMPATIBILITY(long double, TRAIT)
+
+#define CHECK_BACKWARD_COMPATIBILITY_ARITHMETIC(TRAIT) \
+  CHECK_BACKWARD_COMPATIBILITY_INTEGRAL(TRAIT);        \
+  CHECK_BACKWARD_COMPATIBILITY_FLOATING_POINT(TRAIT)
+
+CHECK_BACKWARD_COMPATIBILITY_FLOATING_POINT(infinity);
+CHECK_BACKWARD_COMPATIBILITY_ARITHMETIC(finite_min);
+CHECK_BACKWARD_COMPATIBILITY_ARITHMETIC(finite_max);
+CHECK_BACKWARD_COMPATIBILITY_FLOATING_POINT(epsilon);
+CHECK_BACKWARD_COMPATIBILITY_FLOATING_POINT(round_error);
+CHECK_BACKWARD_COMPATIBILITY_FLOATING_POINT(norm_min);
+CHECK_BACKWARD_COMPATIBILITY_FLOATING_POINT(denorm_min);
+// NOTE: These do compare equal.  Keeping them as is for bookkeeping and not
+// bothering with more checks.
+// CHECK_BACKWARD_COMPATIBILITY_FLOATING_POINT(quiet_NaN);
+// CHECK_BACKWARD_COMPATIBILITY_FLOATING_POINT(signaling_NaN);
+
+CHECK_BACKWARD_COMPATIBILITY_ARITHMETIC(digits);
+CHECK_BACKWARD_COMPATIBILITY_ARITHMETIC(digits10);
+CHECK_BACKWARD_COMPATIBILITY_FLOATING_POINT(max_digits10);
+CHECK_BACKWARD_COMPATIBILITY_ARITHMETIC(radix);
+CHECK_BACKWARD_COMPATIBILITY_FLOATING_POINT(min_exponent);
+CHECK_BACKWARD_COMPATIBILITY_FLOATING_POINT(min_exponent10);
+CHECK_BACKWARD_COMPATIBILITY_FLOATING_POINT(max_exponent);
+CHECK_BACKWARD_COMPATIBILITY_FLOATING_POINT(max_exponent10);
+
+#undef CHECK_BACKWARD_COMPATIBILITY_ARITHMETIC
+#undef CHECK_BACKWARD_COMPATIBILITY_FLOATING_POINT
+#undef CHECK_BACKWARD_COMPATIBILITY_INTEGRAL
+#undef CHECK_BACKWARD_COMPATIBILITY
+
 #ifdef KOKKOS_COMPILER_NVCC
 #ifdef __NVCC_DIAG_PRAGMA_SUPPORT__
 #pragma nv_diagnostic pop
diff --git a/lib/kokkos/core/unit_test/TestRange.hpp b/lib/kokkos/core/unit_test/TestRange.hpp
index eb703cc26ce..43f65bb98cb 100644
--- a/lib/kokkos/core/unit_test/TestRange.hpp
+++ b/lib/kokkos/core/unit_test/TestRange.hpp
@@ -26,8 +26,10 @@ struct TestRange {
   struct VerifyInitTag {};
   struct ResetTag {};
   struct VerifyResetTag {};
-  struct OffsetTag {};
-  struct VerifyOffsetTag {};
+  struct PosOffsetTag {};
+  struct NegOffsetTag {};
+  struct VerifyNegOffsetTag {};
+  struct VerifyPosOffsetTag {};
 
   int N;
   static const int offset = 13;
@@ -71,13 +73,14 @@ struct TestRange {
     }
     ASSERT_EQ(error_count, int(0));
 
+    // Test positive offset
     Kokkos::parallel_for(
-        Kokkos::RangePolicy<ExecSpace, ScheduleType, OffsetTag>(offset,
-                                                                N + offset),
+        Kokkos::RangePolicy<ExecSpace, ScheduleType, PosOffsetTag>(offset,
+                                                                   N + offset),
         *this);
     Kokkos::parallel_for(
         std::string("TestKernelFor"),
-        Kokkos::RangePolicy<ExecSpace, ScheduleType, VerifyOffsetTag>(0, N),
+        Kokkos::RangePolicy<ExecSpace, ScheduleType, VerifyPosOffsetTag>(0, N),
         *this);
 
     Kokkos::deep_copy(host_flags, m_flags);
@@ -87,6 +90,25 @@ struct TestRange {
       if (i + offset != host_flags(i)) ++error_count;
     }
     ASSERT_EQ(error_count, int(0));
+
+    // Test negative offset
+    Kokkos::parallel_for(
+        Kokkos::RangePolicy<ExecSpace, ScheduleType, NegOffsetTag>(-offset,
+                                                                   N - offset),
+        *this);
+    Kokkos::parallel_for(
+        std::string("TestKernelFor"),
+        Kokkos::RangePolicy<ExecSpace, ScheduleType, VerifyNegOffsetTag>(0, N),
+        *this);
+
+    Kokkos::deep_copy(host_flags, m_flags);
+
+    // host_flag is at initial values again
+    error_count = 0;
+    for (int i = 0; i < N; ++i) {
+      if (i - offset != host_flags(i)) ++error_count;
+    }
+    ASSERT_EQ(error_count, int(0));
   }
 
   KOKKOS_INLINE_FUNCTION
@@ -112,18 +134,31 @@ struct TestRange {
   }
 
   KOKKOS_INLINE_FUNCTION
-  void operator()(const OffsetTag &, const int i) const {
+  void operator()(const PosOffsetTag &, const int i) const {
     m_flags(i - offset) = i;
   }
 
   KOKKOS_INLINE_FUNCTION
-  void operator()(const VerifyOffsetTag &, const int i) const {
+  void operator()(const NegOffsetTag &, const int i) const {
+    m_flags(i + offset) = i;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()(const VerifyPosOffsetTag &, const int i) const {
     if (i + offset != m_flags(i)) {
       Kokkos::printf("TestRange::test_for_error at %d != %d\n", i + offset,
                      m_flags(i));
     }
   }
 
+  KOKKOS_INLINE_FUNCTION
+  void operator()(const VerifyNegOffsetTag &, const int i) const {
+    if (i - offset != m_flags(i)) {
+      Kokkos::printf("TestRange::test_for_error at %d != %d\n", i - offset,
+                     m_flags(i));
+    }
+  }
+
   //----------------------------------------
 
   void test_reduce() {
@@ -145,8 +180,15 @@ struct TestRange {
     ASSERT_EQ(size_t((N - 1) * (N) / 2), size_t(total));
 
     Kokkos::parallel_reduce(
-        Kokkos::RangePolicy<ExecSpace, ScheduleType, OffsetTag>(offset,
-                                                                N + offset),
+        Kokkos::RangePolicy<ExecSpace, ScheduleType, PosOffsetTag>(offset,
+                                                                   N + offset),
+        *this, total);
+    // sum( 1 .. N )
+    ASSERT_EQ(size_t((N) * (N + 1) / 2), size_t(total));
+
+    Kokkos::parallel_reduce(
+        Kokkos::RangePolicy<ExecSpace, ScheduleType, NegOffsetTag>(-offset,
+                                                                   N - offset),
         *this, total);
     // sum( 1 .. N )
     ASSERT_EQ(size_t((N) * (N + 1) / 2), size_t(total));
@@ -158,10 +200,15 @@ struct TestRange {
   }
 
   KOKKOS_INLINE_FUNCTION
-  void operator()(const OffsetTag &, const int i, value_type &update) const {
+  void operator()(const PosOffsetTag &, const int i, value_type &update) const {
     update += 1 + m_flags(i - offset);
   }
 
+  KOKKOS_INLINE_FUNCTION
+  void operator()(const NegOffsetTag &, const int i, value_type &update) const {
+    update += 1 + m_flags(i + offset);
+  }
+
   void test_dynamic_policy() {
     auto const N_no_implicit_capture = N;
     using policy_t =
@@ -362,7 +409,7 @@ struct TestStaticBatchSize {
 
 TEST(TEST_CATEGORY, range_dynamic_policy) {
 #if !defined(KOKKOS_ENABLE_CUDA) && !defined(KOKKOS_ENABLE_HIP) && \
-    !defined(KOKKOS_ENABLE_SYCL)
+    !defined(KOKKOS_ENABLE_SYCL) && !defined(KOKKOS_ENABLE_OPENACC)
   {
     TestRange<TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic>> f(0);
     f.test_dynamic_policy();
@@ -409,7 +456,13 @@ TEST(TEST_CATEGORY, large_parallel_for_reduce) {
                                Kokkos::HostSpace>) {
     GTEST_SKIP() << "Disabling for host backends";
   }
+// NVC++ warned about unreachable code without the
+// if/else construct here
+#ifndef KOKKOS_ENABLE_LARGE_MEM_TESTS
+  GTEST_SKIP() << "skipping for GPUs with not enough memory";
+#else
   test_large_parallel_for_reduce();
+#endif
 }
 #endif
 
diff --git a/lib/kokkos/core/unit_test/TestRangePolicyCTAD.cpp b/lib/kokkos/core/unit_test/TestRangePolicyCTAD.cpp
index e990c9ee044..b6b886a0505 100644
--- a/lib/kokkos/core/unit_test/TestRangePolicyCTAD.cpp
+++ b/lib/kokkos/core/unit_test/TestRangePolicyCTAD.cpp
@@ -14,7 +14,7 @@ namespace {
 struct TestRangePolicyCTAD {
   struct SomeExecutionSpace {
     using execution_space = SomeExecutionSpace;
-    using size_type       = size_t;
+    using index_type      = int;
 
     [[maybe_unused]] static int concurrency() { return 0; }
   };
@@ -77,19 +77,27 @@ struct TestRangePolicyCTAD {
 
   [[maybe_unused]] static inline auto rpdesi64i64 =
       Kokkos::RangePolicy(des, i64, i64);
-  static_assert(std::is_same_v<Kokkos::RangePolicy<>, decltype(rpdesi64i64)>);
+  static_assert(
+      std::is_same_v<Kokkos::RangePolicy<Kokkos::DefaultExecutionSpace>,
+                     decltype(rpdesi64i64)>);
 
   [[maybe_unused]] static inline auto rpdesi32i32 =
       Kokkos::RangePolicy(des, i32, i32);
-  static_assert(std::is_same_v<Kokkos::RangePolicy<>, decltype(rpdesi32i32)>);
+  static_assert(
+      std::is_same_v<Kokkos::RangePolicy<Kokkos::DefaultExecutionSpace>,
+                     decltype(rpdesi32i32)>);
 
   [[maybe_unused]] static inline auto rpnesi64i64 =
       Kokkos::RangePolicy(nes, i64, i64);
-  static_assert(std::is_same_v<Kokkos::RangePolicy<>, decltype(rpnesi64i64)>);
+  static_assert(
+      std::is_same_v<Kokkos::RangePolicy<Kokkos::DefaultExecutionSpace>,
+                     decltype(rpnesi64i64)>);
 
   [[maybe_unused]] static inline auto rpnesi32i32 =
       Kokkos::RangePolicy(nes, i32, i32);
-  static_assert(std::is_same_v<Kokkos::RangePolicy<>, decltype(rpnesi32i32)>);
+  static_assert(
+      std::is_same_v<Kokkos::RangePolicy<Kokkos::DefaultExecutionSpace>,
+                     decltype(rpnesi32i32)>);
 
   [[maybe_unused]] static inline auto rpsesi64i64 =
       Kokkos::RangePolicy(ses, i64, i64);
@@ -105,19 +113,27 @@ struct TestRangePolicyCTAD {
 
   [[maybe_unused]] static inline auto rpdesi64i64cs =
       Kokkos::RangePolicy(des, i64, i64, cs);
-  static_assert(std::is_same_v<Kokkos::RangePolicy<>, decltype(rpdesi64i64cs)>);
+  static_assert(
+      std::is_same_v<Kokkos::RangePolicy<Kokkos::DefaultExecutionSpace>,
+                     decltype(rpdesi64i64cs)>);
 
   [[maybe_unused]] static inline auto rpdesi32i32cs =
       Kokkos::RangePolicy(des, i32, i32, cs);
-  static_assert(std::is_same_v<Kokkos::RangePolicy<>, decltype(rpdesi32i32cs)>);
+  static_assert(
+      std::is_same_v<Kokkos::RangePolicy<Kokkos::DefaultExecutionSpace>,
+                     decltype(rpdesi32i32cs)>);
 
   [[maybe_unused]] static inline auto rpnesi64i64cs =
       Kokkos::RangePolicy(nes, i64, i64, cs);
-  static_assert(std::is_same_v<Kokkos::RangePolicy<>, decltype(rpnesi64i64cs)>);
+  static_assert(
+      std::is_same_v<Kokkos::RangePolicy<Kokkos::DefaultExecutionSpace>,
+                     decltype(rpnesi64i64cs)>);
 
   [[maybe_unused]] static inline auto rpnesi32i32cs =
       Kokkos::RangePolicy(nes, i32, i32, cs);
-  static_assert(std::is_same_v<Kokkos::RangePolicy<>, decltype(rpnesi32i32cs)>);
+  static_assert(
+      std::is_same_v<Kokkos::RangePolicy<Kokkos::DefaultExecutionSpace>,
+                     decltype(rpnesi32i32cs)>);
 
   [[maybe_unused]] static inline auto rpsesi64i64cs =
       Kokkos::RangePolicy(ses, i64, i64, cs);
diff --git a/lib/kokkos/core/unit_test/TestRangePolicyConstructors.hpp b/lib/kokkos/core/unit_test/TestRangePolicyConstructors.hpp
index 9b32995cb34..0e222b75b0b 100644
--- a/lib/kokkos/core/unit_test/TestRangePolicyConstructors.hpp
+++ b/lib/kokkos/core/unit_test/TestRangePolicyConstructors.hpp
@@ -18,9 +18,10 @@ import kokkos.core_impl;
 namespace {
 
 TEST(TEST_CATEGORY, range_policy_runtime_parameters) {
-  using Policy     = Kokkos::RangePolicy<>;
-  using Index      = Policy::index_type;
-  Index work_begin = 5;
+  using Policy = Kokkos::RangePolicy<>;
+  using Index  = Policy::index_type;
+
+  Index work_begin = -5;
   Index work_end   = 15;
   Index chunk_size = 10;
   {
@@ -76,53 +77,44 @@ TEST(TEST_CATEGORY_DEATH, range_policy_invalid_bounds) {
   std::string msg =
       "Kokkos::RangePolicy bounds error: The lower bound (100) is greater than "
       "the upper bound (90).\n";
-#ifndef KOKKOS_ENABLE_DEPRECATED_CODE_4
   // escape the parentheses in the regex to match the error message
   msg = std::regex_replace(msg, std::regex("\\(|\\)"), "\\$&");
   ASSERT_DEATH({ (void)Policy(100, 90); }, msg);
 
   ASSERT_DEATH({ (void)Policy(TEST_EXECSPACE(), 100, 90, ChunkSize(10)); },
                msg);
-#else
-
-  if (!Kokkos::show_warnings()) {
-    GTEST_SKIP() << "Kokkos warning messages are disabled";
-  }
+}
+TEST(TEST_CATEGORY_DEATH, range_policy_check_exceeding_max) {
+  ::testing::FLAGS_gtest_death_test_style = "threadsafe";
+  // Trigger due to exceeding a policy's range maximum
+  using IntPolicy = Kokkos::RangePolicy<int>;
 
-  {
-    ::testing::internal::CaptureStderr();
-    Policy policy(100, 90);
-    ASSERT_EQ((int)policy.begin(), 0);
-    ASSERT_EQ((int)policy.end(), 0);
-#ifdef KOKKOS_ENABLE_DEPRECATION_WARNINGS
-    ASSERT_EQ(::testing::internal::GetCapturedStderr(), msg);
-#else
-    ASSERT_TRUE(::testing::internal::GetCapturedStderr().empty());
-    (void)msg;
-#endif
-  }
+  long long const n_large = 9223372036854774771;
+  [[maybe_unused]] std::string msg =
+      "Kokkos::RangePolicy bound type error: an unsafe implicit conversion is "
+      "performed";
+  ASSERT_DEATH((void)IntPolicy(-4, n_large), msg);
+}
 
-  {
-    ::testing::internal::CaptureStderr();
-    Policy policy(TEST_EXECSPACE(), 100, 90, ChunkSize(10));
-    ASSERT_EQ((int)policy.begin(), 0);
-    ASSERT_EQ((int)policy.end(), 0);
-#ifdef KOKKOS_ENABLE_DEPRECATION_WARNINGS
-    ASSERT_EQ(::testing::internal::GetCapturedStderr(), msg);
-#else
-    ASSERT_TRUE(::testing::internal::GetCapturedStderr().empty());
-    (void)msg;
-#endif
-  }
+TEST(TEST_CATEGORY_DEATH, range_policy_check_exceeding_min) {
+  ::testing::FLAGS_gtest_death_test_style = "threadsafe";
+  // Trigger due to exceeding a policy's range minimum
+  using IntPolicy = Kokkos::RangePolicy<int>;
 
-#endif
+  long long const n_small = -9223372036854774771;
+  [[maybe_unused]] std::string msg =
+      "Kokkos::RangePolicy bound type error: an unsafe implicit conversion is "
+      "performed";
+  ASSERT_DEATH((void)IntPolicy(n_small, 4), msg);
 }
 
 struct W {  // round-trip conversion check for narrowing should "fire"
+  W() : val_(1) {}
   W(int const* ptr) : val_(*ptr) {}
-  W(int) : val_(0) {}
+  // Deliberately discards the int value so W -> member_type -> W loses
+  // information for val_ != 1 (exercises the round-trip check).
+  W(int const) : val_(1) {}
   operator int() const { return val_; }
-
   int val_;
 };
 
@@ -134,23 +126,11 @@ TEST(TEST_CATEGORY_DEATH, range_policy_round_trip_conversion_fires) {
   static_assert(std::is_convertible_v<W, Policy::index_type>);
   static_assert(std::is_convertible_v<Policy::index_type, W>);
 
-  int const n = 1;
+  int const n = 5;
   [[maybe_unused]] std::string msg =
       "Kokkos::RangePolicy bound type error: an unsafe implicit conversion is "
       "performed";
-#ifndef KOKKOS_ENABLE_DEPRECATED_CODE_4
   ASSERT_DEATH((void)Policy(0, W(&n)), msg);
-#else
-  ::testing::internal::CaptureStderr();
-  (void)Policy(0, W(&n));
-  auto s = std::string(::testing::internal::GetCapturedStderr());
-#ifdef KOKKOS_ENABLE_DEPRECATION_WARNINGS
-  if (Kokkos::show_warnings()) {
-    ASSERT_NE(s.find(msg), std::string::npos) << msg;
-  } else
-#endif
-    ASSERT_TRUE(s.empty());
-#endif
 }
 
 struct B {  // round-trip conversion would not compile
@@ -182,7 +162,6 @@ TEST(TEST_CATEGORY_DEATH, range_policy_check_sign_changes) {
   [[maybe_unused]] std::string msg =
       "Kokkos::RangePolicy bound type error: an unsafe implicit conversion is "
       "performed";
-#ifndef KOKKOS_ENABLE_DEPRECATED_CODE_4
   {
     std::int64_t n = std::numeric_limits<std::int64_t>::max();
     ASSERT_DEATH((void)UInt32Policy(0, n), msg);
@@ -191,37 +170,14 @@ TEST(TEST_CATEGORY_DEATH, range_policy_check_sign_changes) {
     std::int64_t n = std::numeric_limits<std::int64_t>::min();
     ASSERT_DEATH((void)UInt32Policy(n, 0), msg);
   }
-#else
-  {
-    ::testing::internal::CaptureStderr();
-    std::int64_t n = std::numeric_limits<std::int64_t>::max();
-    (void)UInt32Policy(0, n);
-    auto s = std::string(::testing::internal::GetCapturedStderr());
-#ifdef KOKKOS_ENABLE_DEPRECATION_WARNINGS
-    if (Kokkos::show_warnings()) {
-      ASSERT_NE(s.find(msg), std::string::npos) << msg;
-    }
-#endif
-  }
-  {
-    ::testing::internal::CaptureStderr();
-    std::int64_t n = std::numeric_limits<std::int64_t>::min();
-    (void)UInt32Policy(n, 0);
-    auto s = std::string(::testing::internal::GetCapturedStderr());
-#ifdef KOKKOS_ENABLE_DEPRECATION_WARNINGS
-    if (Kokkos::show_warnings()) {
-      ASSERT_NE(s.find(msg), std::string::npos) << msg;
-    }
-#endif
-  }
-#endif
 }
 
 TEST(TEST_CATEGORY_DEATH, range_policy_implicitly_converted_bounds) {
-  using UIntIndexType = Kokkos::IndexType<unsigned>;
-  using IntIndexType  = Kokkos::IndexType<int>;
-  using UIntPolicy    = Kokkos::RangePolicy<TEST_EXECSPACE, UIntIndexType>;
-  using IntPolicy     = Kokkos::RangePolicy<TEST_EXECSPACE, IntIndexType>;
+  using UIntIndexType     = Kokkos::IndexType<unsigned>;
+  using IntIndexType      = Kokkos::IndexType<int>;
+  using UIntPolicy        = Kokkos::RangePolicy<TEST_EXECSPACE, UIntIndexType>;
+  using IntPolicy         = Kokkos::RangePolicy<TEST_EXECSPACE, IntIndexType>;
+  using DefaultExecPolicy = Kokkos::RangePolicy<Kokkos::DefaultExecutionSpace>;
 
   std::string msg =
       "Kokkos::RangePolicy bound type error: an unsafe implicit conversion is "
@@ -230,7 +186,6 @@ TEST(TEST_CATEGORY_DEATH, range_policy_implicitly_converted_bounds) {
   [[maybe_unused]] auto get_error_msg = [](auto str, auto val) {
     return str.insert(str.find("(") + 1, std::to_string(val).c_str());
   };
-#ifndef KOKKOS_ENABLE_DEPRECATED_CODE_4
   ::testing::FLAGS_gtest_death_test_style = "threadsafe";
 
   std::string expected = std::regex_replace(msg, std::regex("\\(|\\)"), "\\$&");
@@ -241,12 +196,16 @@ TEST(TEST_CATEGORY_DEATH, range_policy_implicitly_converted_bounds) {
   }
   {
     unsigned test_val = std::numeric_limits<unsigned>::max();
-    ASSERT_DEATH({ (void)IntPolicy(0u, test_val); },
+    ASSERT_DEATH({ (void)IntPolicy(0, test_val); },
                  get_error_msg(expected, test_val));
   }
   {
-    long long test_val = std::numeric_limits<long long>::max();
-    ASSERT_DEATH({ (void)IntPolicy(0LL, test_val); },
+    unsigned long long test_val =
+        std::numeric_limits<unsigned long long>::max();
+    ASSERT_DEATH({ (void)IntPolicy(0, test_val); },
+                 get_error_msg(expected, test_val));
+
+    ASSERT_DEATH({ (void)DefaultExecPolicy(0, test_val); },
                  get_error_msg(expected, test_val));
   }
   {
@@ -254,43 +213,6 @@ TEST(TEST_CATEGORY_DEATH, range_policy_implicitly_converted_bounds) {
     ASSERT_DEATH({ (void)UIntPolicy(test_val, 10, Kokkos::ChunkSize(2)); },
                  get_error_msg(expected, test_val));
   }
-
-#else
-  {
-    ::testing::internal::CaptureStderr();
-    int test_val = -1;
-    UIntPolicy policy(test_val, 10);
-    ASSERT_EQ(policy.begin(), 0u);
-    ASSERT_EQ(policy.end(), 0u);
-#ifdef KOKKOS_ENABLE_DEPRECATION_WARNINGS
-    if (Kokkos::show_warnings()) {
-      auto s = std::string(::testing::internal::GetCapturedStderr());
-      ASSERT_EQ(s.substr(0, s.find("\n") + 1), get_error_msg(msg, test_val));
-    }
-#else
-    ASSERT_TRUE(::testing::internal::GetCapturedStderr().empty());
-    (void)msg;
-    (void)get_error_msg;
-#endif
-  }
-  {
-    ::testing::internal::CaptureStderr();
-    unsigned test_val = std::numeric_limits<unsigned>::max();
-    IntPolicy policy(0u, test_val);
-    ASSERT_EQ(policy.begin(), 0);
-    ASSERT_EQ(policy.end(), 0);
-#ifdef KOKKOS_ENABLE_DEPRECATION_WARNINGS
-    if (Kokkos::show_warnings()) {
-      auto s = std::string(::testing::internal::GetCapturedStderr());
-      ASSERT_EQ(s.substr(0, s.find("\n") + 1), get_error_msg(msg, test_val));
-    }
-#else
-    ASSERT_TRUE(::testing::internal::GetCapturedStderr().empty());
-    (void)msg;
-    (void)get_error_msg;
-#endif
-  }
-#endif
 }
 
 constexpr bool test_chunk_size_explicit() {
diff --git a/lib/kokkos/core/unit_test/TestRangePolicyRequire.hpp b/lib/kokkos/core/unit_test/TestRangePolicyRequire.hpp
index d583e2ddc23..dc5cbe93686 100644
--- a/lib/kokkos/core/unit_test/TestRangePolicyRequire.hpp
+++ b/lib/kokkos/core/unit_test/TestRangePolicyRequire.hpp
@@ -353,7 +353,7 @@ TEST(TEST_CATEGORY, range_reduce_require) {
 
 TEST(TEST_CATEGORY, range_dynamic_policy_require) {
 #if !defined(KOKKOS_ENABLE_CUDA) && !defined(KOKKOS_ENABLE_HIP) && \
-    !defined(KOKKOS_ENABLE_SYCL)
+    !defined(KOKKOS_ENABLE_SYCL) && !defined(KOKKOS_ENABLE_OPENACC)
   using Property = Kokkos::Experimental::WorkItemProperty::HintLightWeight_t;
   {
     TestRangeRequire<TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic>,
diff --git a/lib/kokkos/core/unit_test/TestReduce.hpp b/lib/kokkos/core/unit_test/TestReduce.hpp
index e0fa6d78128..ff448059545 100644
--- a/lib/kokkos/core/unit_test/TestReduce.hpp
+++ b/lib/kokkos/core/unit_test/TestReduce.hpp
@@ -780,7 +780,7 @@ class TestReductionOverInfiniteFloat {
   void runTest() {
     const unsigned int N = 10;
 
-    ScalarType inf = Kokkos::Experimental::infinity_v<ScalarType>;
+    ScalarType inf = Kokkos::infinity_v<ScalarType>;
     // Ensure that inf correctly correspond to infinity for type `ScalarType`
     EXPECT_TRUE((inf == inf * inf) && (inf == inf + 1));
 
diff --git a/lib/kokkos/core/unit_test/TestResize.hpp b/lib/kokkos/core/unit_test/TestResize.hpp
index 31eb6dda842..54d4a51146a 100644
--- a/lib/kokkos/core/unit_test/TestResize.hpp
+++ b/lib/kokkos/core/unit_test/TestResize.hpp
@@ -373,6 +373,72 @@ void testResize() {
     resize_dispatch(WithoutInitializing{}, view_1d_no_default, 3);
   }
 }
+template <class DeviceType>
+void test_resize_exec_space_with_layout() {
+  using exec_space = typename DeviceType::execution_space;
+  using view_type  = Kokkos::View<int**, Kokkos::LayoutLeft, DeviceType>;
+  view_type v("test_view", 4, 5);
+  Kokkos::deep_copy(v, 99);
+  typename view_type::array_layout new_layout(6, 7);
+
+  Kokkos::resize(exec_space{}, v, new_layout);
+
+  EXPECT_EQ(v.extent(0), 6u);
+  EXPECT_EQ(v.extent(1), 7u);
+
+  // Verify old data preserved in overlapping region
+  auto h_v = Kokkos::create_mirror_view_and_copy(Kokkos::HostSpace{}, v);
+
+  bool data_preserved = true;
+
+  for (int i0 = 0; i0 < 4; ++i0) {
+    for (int i1 = 0; i1 < 5; ++i1) {
+      if (h_v(i0, i1) != 99) {
+        data_preserved = false;
+
+        break;
+      }
+    }
+  }
+
+  EXPECT_TRUE(data_preserved);
+}
+template <class DeviceType>
+void test_resize_with_view_alloc_and_layout() {
+  using exec_space = typename DeviceType::execution_space;
+  using view_type  = Kokkos::View<int**, Kokkos::LayoutLeft, DeviceType>;
+  view_type v("test_view", 4, 5);
+
+  Kokkos::deep_copy(v, 99);
+  typename view_type::array_layout new_layout(6, 7);
+
+  // This calls ok.
+  Kokkos::resize(Kokkos::view_alloc(exec_space{}), v, new_layout);
+
+  EXPECT_EQ(v.extent(0), 6u);
+  EXPECT_EQ(v.extent(1), 7u);
+
+  auto h_v = Kokkos::create_mirror_view_and_copy(Kokkos::HostSpace{}, v);
+  bool data_preserved = true;
+
+  for (int i0 = 0; i0 < 4; ++i0) {
+    for (int i1 = 0; i1 < 5; ++i1) {
+      if (h_v(i0, i1) != 99) {
+        data_preserved = false;
+
+        break;
+      }
+    }
+  }
+
+  EXPECT_TRUE(data_preserved);
+}
+
+template <class DeviceType>
+void testCopyViewsOverloads() {
+  test_resize_exec_space_with_layout<DeviceType>();
+  test_resize_with_view_alloc_and_layout<DeviceType>();
+}
 
 }  // namespace TestViewResize
 #endif  // TESTRESIZE_HPP_
diff --git a/lib/kokkos/core/unit_test/TestSharedAlloc.hpp b/lib/kokkos/core/unit_test/TestSharedAlloc.hpp
index dd8392065df..ed2cce634f6 100644
--- a/lib/kokkos/core/unit_test/TestSharedAlloc.hpp
+++ b/lib/kokkos/core/unit_test/TestSharedAlloc.hpp
@@ -82,7 +82,7 @@ void test_shared_alloc() {
     // by RecordBase::decrement) fences all execution space instances. If this
     // is a parallel_for, the test can hang with the parallel_for blocking
     // waiting for itself to complete.
-    for (size_t i = range.begin(); i < range.end(); ++i) {
+    for (auto i = range.begin(); i < range.end(); ++i) {
       while (nullptr !=
              (r[i] = static_cast<RecordMemS*>(RecordBase::decrement(r[i])))) {
 #ifdef KOKKOS_ENABLE_DEBUG
@@ -127,7 +127,7 @@ void test_shared_alloc() {
     // by RecordBase::decrement) fences all execution space instances. If this
     // is a parallel_for, the test can hang with the parallel_for blocking
     // waiting for itself to complete.
-    for (size_t i = range.begin(); i < range.end(); ++i) {
+    for (auto i = range.begin(); i < range.end(); ++i) {
       while (nullptr !=
              (r[i] = static_cast<RecordMemS*>(RecordBase::decrement(r[i])))) {
 #ifdef KOKKOS_ENABLE_DEBUG
diff --git a/lib/kokkos/core/unit_test/TestSubView_a.hpp b/lib/kokkos/core/unit_test/TestSubView_a.hpp
index 20a367734c7..ffdd09ed82e 100644
--- a/lib/kokkos/core/unit_test/TestSubView_a.hpp
+++ b/lib/kokkos/core/unit_test/TestSubView_a.hpp
@@ -66,9 +66,7 @@ TEST(TEST_CATEGORY_DEATH, view_subview_wrong_extents) {
 
 #ifndef KOKKOS_ENABLE_DEBUG_BOUNDS_CHECK
   GTEST_SKIP() << "only enforced when debug bound checks is enabled";
-#ifdef KOKKOS_COMPILER_NVHPC
-  __builtin_unreachable();
-#endif
+  KOKKOS_IMPL_UNREACHABLE();
 #endif
 
   TestViewSubview::test_subview_extents<1, TEST_EXECSPACE>();
diff --git a/lib/kokkos/core/unit_test/TestTeamBasic.hpp b/lib/kokkos/core/unit_test/TestTeamBasic.hpp
index 3381af2cb45..ebd142e86a1 100644
--- a/lib/kokkos/core/unit_test/TestTeamBasic.hpp
+++ b/lib/kokkos/core/unit_test/TestTeamBasic.hpp
@@ -69,6 +69,9 @@ TEST(TEST_CATEGORY, team_reduce_large) {
   }
 }
 
+#if !defined(KOKKOS_ENABLE_OPENACC)
+// FIXME_OPENACC: Kokkos::single(..., value&) uses team_broadcast; scratch query
+// APIs and team_broadcast are not implemented for OpenACC.
 /*! \brief Test passing an aggregate to Kokkos::single in a parallel_for with
            team policy
 */
@@ -200,14 +203,23 @@ void test_exceed_max_team_scratch_size_0() {
   policy = Kokkos::TeamPolicy<TEST_EXECSPACE>(1, max_team_size_with_scratch);
   auto new_max_scratch_size = policy.scratch_size_max(level);
 
+#ifdef KOKKOS_ENABLE_CUDA
+  // due to the 16KiB "fudge factor" (see #9012) we need a large
+  // rescale factor so this test still behaves as expected on, for ex,
+  // Pascal w/64KiB shared. We do need a better way to handle this.
+  auto oversize_factor = 2.0;
+#else
+  // FIXME test a tighter bound for HIP
+  auto oversize_factor = 1.1;
+#endif
+
   ASSERT_THROW(
       {
         try {
-          // FIXME test a tighter bound for Cuda and HIP
-          Kokkos::parallel_for(
-              policy.set_scratch_size(
-                  level, Kokkos::PerTeam(new_max_scratch_size * 1.1)),
-              dummy_functor);
+          Kokkos::parallel_for(policy.set_scratch_size(
+                                   level, Kokkos::PerTeam(new_max_scratch_size *
+                                                          oversize_factor)),
+                               dummy_functor);
         } catch (const std::runtime_error& e) {
           std::cmatch base_match;
           const char* regex_string =
@@ -260,6 +272,7 @@ TEST(TEST_CATEGORY_DEATH, exceed_max_team_scratch_size_1) {
   ::testing::FLAGS_gtest_death_test_style = "threadsafe";
   test_exceed_max_team_scratch_size_1();
 }
+#endif
 
 void test_exceed_max_team_size() {
   Kokkos::TeamPolicy<TEST_EXECSPACE> policy(1, 1);
@@ -293,6 +306,7 @@ TEST(TEST_CATEGORY_DEATH, exceed_max_team_size) {
   test_exceed_max_team_size();
 }
 
+#if !defined(KOKKOS_ENABLE_OPENACC)
 TEST(TEST_CATEGORY, team_broadcast_long) {
   TestTeamBroadcast<TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static>,
                     long>::test_teambroadcast(0, 1);
@@ -458,7 +472,9 @@ TEST(TEST_CATEGORY, team_broadcast_double) {
       }
   }
 }
+#endif
 
+#if !defined(KOKKOS_ENABLE_OPENACC)
 struct TeamBroadcastIntPtrFunctor {
   using TeamMember = typename Kokkos::TeamPolicy<TEST_EXECSPACE>::member_type;
 
@@ -487,6 +503,7 @@ TEST(TEST_CATEGORY, team_broadcast_int_ptr) {
   TeamBroadcastIntPtrFunctor team_broadcast_functor;
   team_broadcast_functor.run();
 }
+#endif
 
 struct TeamSingleThreadIntPtrFunctor {
   using TeamMember = typename Kokkos::TeamPolicy<TEST_EXECSPACE>::member_type;
@@ -519,6 +536,7 @@ TEST(TEST_CATEGORY, team_single_thread_int_ptr) {
   team_single_thread_functor.run();
 }
 
+#if !defined(KOKKOS_ENABLE_OPENACC)
 struct TeamSingleTeamIntPtrFunctor {
   using TeamMember = typename Kokkos::TeamPolicy<TEST_EXECSPACE>::member_type;
 
@@ -549,6 +567,7 @@ TEST(TEST_CATEGORY, team_single_team_int_ptr) {
   TeamSingleTeamIntPtrFunctor team_single_team_functor;
   team_single_team_functor.run();
 }
+#endif
 
 TEST(TEST_CATEGORY, team_handle_by_value) {
   { TestTeamPolicyHandleByValue<TEST_EXECSPACE>(); }
diff --git a/lib/kokkos/core/unit_test/TestTeamPolicyCTAD.cpp b/lib/kokkos/core/unit_test/TestTeamPolicyCTAD.cpp
index bd547ab8187..2c9b5c72f21 100644
--- a/lib/kokkos/core/unit_test/TestTeamPolicyCTAD.cpp
+++ b/lib/kokkos/core/unit_test/TestTeamPolicyCTAD.cpp
@@ -18,7 +18,7 @@ struct TestTeamPolicyCTAD {
 
   struct SomeExecutionSpace {
     using execution_space = SomeExecutionSpace;
-    using size_type       = size_t;
+    using index_type      = int;
   };
   static_assert(Kokkos::is_execution_space_v<SomeExecutionSpace>);
 
diff --git a/lib/kokkos/core/unit_test/TestTeamPolicyConstructors.hpp b/lib/kokkos/core/unit_test/TestTeamPolicyConstructors.hpp
index bf021431795..5c79876e6c1 100644
--- a/lib/kokkos/core/unit_test/TestTeamPolicyConstructors.hpp
+++ b/lib/kokkos/core/unit_test/TestTeamPolicyConstructors.hpp
@@ -29,13 +29,9 @@ template <typename Policy>
 void test_run_time_parameters() {
   int league_size = 131;
 
-  using ExecutionSpace = typename Policy::execution_space;
-  using ParallelTag    = Kokkos::ParallelForTag;
-  int team_size =
-      4 < ExecutionSpace().concurrency() ? 4 : ExecutionSpace().concurrency();
-#ifdef KOKKOS_ENABLE_HPX
-  team_size = 1;
-#endif
+  using ParallelTag      = Kokkos::ParallelForTag;
+  int max_team_size      = Policy{}.team_size_max(FunctorFor{}, ParallelTag{});
+  const int team_size    = std::min(max_team_size, 4);
   int chunk_size         = 4;
   int per_team_scratch   = 1024;
   int per_thread_scratch = 16;
diff --git a/lib/kokkos/core/unit_test/TestTeamVector.hpp b/lib/kokkos/core/unit_test/TestTeamVector.hpp
index a4bafda9102..17890d69ac9 100644
--- a/lib/kokkos/core/unit_test/TestTeamVector.hpp
+++ b/lib/kokkos/core/unit_test/TestTeamVector.hpp
@@ -690,9 +690,11 @@ bool test_scalar(int nteams, int team_size, int test) {
         Kokkos::TeamPolicy<ExecutionSpace>(nteams, team_size, 8),
         functor_vec_red_reducer<Scalar, ExecutionSpace>(d_flag));
   } else if (test == 2) {
+#if !defined(KOKKOS_ENABLE_OPENACC)
     Kokkos::parallel_for(
         Kokkos::TeamPolicy<ExecutionSpace>(nteams, team_size, 8),
         functor_vec_scan<Scalar, ExecutionSpace>(d_flag));
+#endif
   } else if (test == 3) {
     Kokkos::parallel_for(
         Kokkos::TeamPolicy<ExecutionSpace>(nteams, team_size, 8),
diff --git a/lib/kokkos/core/unit_test/TestTypeInfo.cpp b/lib/kokkos/core/unit_test/TestTypeInfo.cpp
index e6394412b5c..d9721efce88 100644
--- a/lib/kokkos/core/unit_test/TestTypeInfo.cpp
+++ b/lib/kokkos/core/unit_test/TestTypeInfo.cpp
@@ -25,7 +25,8 @@ using Lambda = decltype(func);
 #if defined(__NVCC__) && !defined(__CUDA_ARCH__)
 // can't do much
 // it looks like that there is 1st an EDG pass and then a host pass and they cannot both agree on what the type info is
-#elif defined(__EDG__) || (defined(__NVCC__) && defined(__CUDA_ARCH__))
+// We check that the compiler is Nvidia's NVCC. SCALE's compiler (from Spectral Compute) is true for both defined(__clang__) and defined(__NVCC__). This is the only place where such precaution is needed.
+#elif defined(__EDG__) || (defined(__NVCC__) && !defined(__clang__) && defined(__CUDA_ARCH__))
 static_assert(TypeInfo<Foo>::name()      == "<unnamed>::Foo");
 static_assert(TypeInfo<FooAlias>::name() == "<unnamed>::Foo");
 static_assert(TypeInfo<Bar>::name()      == "<unnamed>::Bar");
diff --git a/lib/kokkos/core/unit_test/TestViewAPI_e.hpp b/lib/kokkos/core/unit_test/TestViewAPI_e.hpp
index 813c92d53dc..8a39b3eb243 100644
--- a/lib/kokkos/core/unit_test/TestViewAPI_e.hpp
+++ b/lib/kokkos/core/unit_test/TestViewAPI_e.hpp
@@ -9,6 +9,7 @@ import kokkos.core;
 #else
 #include <Kokkos_Core.hpp>
 #endif
+#include <Kokkos_Assert.hpp>
 #include <sstream>
 #include <iostream>
 
@@ -95,12 +96,6 @@ void test_left_stride(Extents... extents) {
     expected_stride *= view.extent(i);
   }
   ASSERT_EQ(all_strides[view_type::rank()], expected_stride);
-#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4
-  for (size_t i = view_type::rank(); i < size_t(8); ++i) {
-    ASSERT_EQ(view.stride(i), view.stride(view_type::rank() - 1) *
-                                  view.extent(view_type::rank() - 1));
-  }
-#endif
 }
 
 template <typename DataType, typename... Extents>
@@ -118,11 +113,6 @@ void test_right_stride(Extents... extents) {
     expected_stride *= view.extent(i);
   }
   ASSERT_EQ(all_strides[view_type::rank()], expected_stride);
-#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4
-  for (size_t i = view_type::rank(); i < size_t(8); ++i) {
-    ASSERT_EQ(view.stride(i), size_t(1));
-  }
-#endif
 }
 
 template <typename DataType, typename... Extents>
@@ -148,11 +138,6 @@ void test_stride_stride(Extents... extents) {
     }
     ASSERT_EQ(all_strides[view_type::rank()],
               max_stride * view.extent(max_stride_idx));
-#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4
-    for (size_t i = view_type::rank(); i < size_t(8); ++i) {
-      ASSERT_EQ(view.stride(i), size_t(0));
-    }
-#endif
   };
 
   Kokkos::View<DataType, Kokkos::LayoutRight, Kokkos::HostSpace> view_right(
@@ -180,6 +165,99 @@ TEST(TEST_CATEGORY, view_stride_method) {
   test_stride<double********>(1, 2, 3, 4, 5, 6, 7, 8);
 }
 
+template <typename V>
+  requires(Kokkos::is_view_v<V>)
+void test_view_stride_precondition_violation(V v) {
+  // workaround "pointless comparison of unsigned integer with zero" warnings
+  // with NVCC
+  if constexpr (V::rank() > 0) {
+    for (size_t r = 0; r < V::rank(); ++r) {
+      (void)v.stride(r);
+    }
+  }
+  std::string const poor_msg =
+      "static_cast<int>\\(r\\) < static_cast<int>\\(rank\\(\\)\\)";
+
+  for (size_t r = V::rank(); r < 8; ++r) {
+    ASSERT_DEATH({ (void)v.stride(r); }, poor_msg);
+  }
+}
+
+TEST(TEST_CATEGORY_DEATH, view_stride_precondition_violation) {
+  ::testing::FLAGS_gtest_death_test_style = "threadsafe";
+  {
+    bool checked_assertions = false;
+    // NOLINTNEXTLINE(bugprone-assignment-in-if-condition)
+    KOKKOS_ASSERT(checked_assertions = true);
+    if (!checked_assertions) {
+      GTEST_SKIP() << "Preconditions are not checked.";
+    }
+  }
+
+#ifdef KOKKOS_ENABLE_IMPL_VIEW_LEGACY
+  GTEST_SKIP() << "Using the legacy view implementation.";
+#endif
+
+  test_view_stride_precondition_violation(
+      Kokkos::View<double, TEST_EXECSPACE>("v0"));
+  test_view_stride_precondition_violation(
+      Kokkos::View<float*, TEST_EXECSPACE>("v1", 5));
+  test_view_stride_precondition_violation(
+      Kokkos::View<int***, TEST_EXECSPACE>("v3", 3, 7, 13));
+  test_view_stride_precondition_violation(
+      Kokkos::View<int********, TEST_EXECSPACE>("v8", 1, 2, 3, 4, 5, 6, 7, 8));
+}
+
+template <typename V>
+  requires(Kokkos::is_view_v<V>)
+void test_view_extent_precondition_violation(V v) {
+  // workaround "pointless comparison of unsigned integer with zero" warnings
+  // with NVCC
+  if constexpr (V::rank() > 0) {
+    for (size_t r = 0; r < V::rank(); ++r) {
+      (void)v.extent(r);
+      (void)v.extent_int(r);
+    }
+  }
+
+  for (size_t r = V::rank(); r < 8; ++r) {
+#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_5
+    ASSERT_EQ(v.extent(r), 1u);
+    ASSERT_EQ(v.extent_int(r), 1);
+#else
+    std::string const poor_msg =
+        "static_cast<int>\\(r\\) < static_cast<int>\\(rank\\(\\)\\)";
+    ASSERT_DEATH({ (void)v.extent(r); }, poor_msg);
+    ASSERT_DEATH({ (void)v.extent_int(r); }, poor_msg);
+#endif
+  }
+}
+
+TEST(TEST_CATEGORY_DEATH, view_extent_precondition_violation) {
+  ::testing::FLAGS_gtest_death_test_style = "threadsafe";
+  {
+    bool checked_assertions = false;
+    // NOLINTNEXTLINE(bugprone-assignment-in-if-condition)
+    KOKKOS_ASSERT(checked_assertions = true);
+    if (!checked_assertions) {
+      GTEST_SKIP() << "Preconditions are not checked.";
+    }
+  }
+
+#ifdef KOKKOS_ENABLE_IMPL_VIEW_LEGACY
+  GTEST_SKIP() << "Using the legacy view implementation.";
+#endif
+
+  test_view_extent_precondition_violation(
+      Kokkos::View<double, TEST_EXECSPACE>("v0"));
+  test_view_extent_precondition_violation(
+      Kokkos::View<float*, TEST_EXECSPACE>("v1", 5));
+  test_view_extent_precondition_violation(
+      Kokkos::View<int***, TEST_EXECSPACE>("v3", 3, 7, 13));
+  test_view_extent_precondition_violation(
+      Kokkos::View<int********, TEST_EXECSPACE>("v8", 1, 2, 3, 4, 5, 6, 7, 8));
+}
+
 inline void test_anonymous_space() {
   /* apparently TEST_EXECSPACE is sometimes a memory space. */
   using ExecSpace = TEST_EXECSPACE::execution_space;
@@ -265,12 +343,15 @@ struct TestViewAllocationLargeRank {
 
 // Orin and other Jetson devices come with smaller memory capacity, 8GB total
 TEST(TEST_CATEGORY, view_allocation_large_rank) {
-#ifdef KOKKOS_ARCH_AMPERE87
-  GTEST_SKIP() << "skipping for Jetson devices that have only 8GB memory";
-#endif
 #ifdef KOKKOS_IMPL_32BIT
   GTEST_SKIP() << "skipping for 32-bit builds";
 #endif
+// NVC++ warned about unreachable code without the
+// if/else construct here. Not worrying about 32bit
+// since we are not testing with NVHPC on those
+#ifndef KOKKOS_ENABLE_LARGE_MEM_TESTS
+  GTEST_SKIP() << "skipping for GPUs with not enough memory";
+#else
   using ExecutionSpace = typename TEST_EXECSPACE::execution_space;
   using MemorySpace    = typename TEST_EXECSPACE::memory_space;
   constexpr int dim    = 15;
@@ -284,6 +365,7 @@ TEST(TEST_CATEGORY, view_allocation_large_rank) {
   auto result =
       Kokkos::create_mirror_view_and_copy(Kokkos::HostSpace{}, v_single);
   ASSERT_EQ(result(0, 0, 0, 0, 0, 0, 0, 0), 42);
+#endif
 }
 
 template <typename ExecSpace, typename ViewType>
diff --git a/lib/kokkos/core/unit_test/TestViewBadAlloc.hpp b/lib/kokkos/core/unit_test/TestViewBadAlloc.hpp
index f30dd034fa4..cd0b4b04a24 100644
--- a/lib/kokkos/core/unit_test/TestViewBadAlloc.hpp
+++ b/lib/kokkos/core/unit_test/TestViewBadAlloc.hpp
@@ -16,7 +16,7 @@ namespace {
 
 template <class MemorySpace>
 void test_view_bad_alloc() {
-  auto too_large    = std::numeric_limits<size_t>::max() - 42;
+  auto too_large    = std::numeric_limits<size_t>::max() / sizeof(double) - 42;
   std::string label = "my_label";
   try {
     auto should_always_fail =
@@ -35,6 +35,29 @@ void test_view_bad_alloc() {
   }
 }
 
+template <class MemorySpace>
+void test_view_bad_alloc_typed_catch() {
+  auto too_large    = std::numeric_limits<size_t>::max() / sizeof(double) - 42;
+  std::string label = "my_label";
+  try {
+    auto should_always_fail =
+        Kokkos::View<double *, MemorySpace>(label, too_large);
+    FAIL() << "It should have thrown.";
+  } catch (Kokkos::Experimental::BadAlloc const &error) {
+    ASSERT_EQ(error.memory_space_name(), MemorySpace::name());
+    ASSERT_GE(error.allocation_size(), too_large * sizeof(double));
+    ASSERT_EQ(error.label(), label);
+    // what() preserves the formatted message for backward compat
+    ASSERT_PRED_FORMAT2(
+        ::testing::IsSubstring,
+        std::string(MemorySpace::name()) + " memory space failed to allocate",
+        std::string(error.what()));
+    ASSERT_PRED_FORMAT2(::testing::IsSubstring,
+                        std::string("(label=\"") + label + "\")",
+                        std::string(error.what()));
+  }
+}
+
 TEST(TEST_CATEGORY, view_bad_alloc) {
   using ExecutionSpace = TEST_EXECSPACE;
   using MemorySpace    = ExecutionSpace::memory_space;
@@ -62,7 +85,10 @@ TEST(TEST_CATEGORY, view_bad_alloc) {
   listen_tool_events(Config::DisableAll(), Config::EnableAllocs());
 
   ASSERT_TRUE(validate_absence(
-      [] { test_view_bad_alloc<MemorySpace>(); },
+      [] {
+        test_view_bad_alloc<MemorySpace>();
+        test_view_bad_alloc_typed_catch<MemorySpace>();
+      },
       [](AllocateDataEvent) { return MatchDiagnostic{true}; }));
 
   listen_tool_events(Config::DisableAll());
@@ -75,9 +101,11 @@ TEST(TEST_CATEGORY, view_bad_alloc) {
   if constexpr (execution_space_is_device) {
 #ifdef KOKKOS_HAS_SHARED_SPACE
     test_view_bad_alloc<Kokkos::SharedSpace>();
+    test_view_bad_alloc_typed_catch<Kokkos::SharedSpace>();
 #endif
 #ifdef KOKKOS_HAS_SHARED_HOST_PINNED_SPACE
     test_view_bad_alloc<Kokkos::SharedHostPinnedSpace>();
+    test_view_bad_alloc_typed_catch<Kokkos::SharedHostPinnedSpace>();
 #endif
   }
 }
diff --git a/lib/kokkos/core/unit_test/TestViewCopy_a.hpp b/lib/kokkos/core/unit_test/TestViewCopy_a.hpp
index 4411e305759..f401e115342 100644
--- a/lib/kokkos/core/unit_test/TestViewCopy_a.hpp
+++ b/lib/kokkos/core/unit_test/TestViewCopy_a.hpp
@@ -24,8 +24,11 @@ struct CheckResult {
   CheckResult(ViewType v_, value_type value_) : v(v_), value(value_) {}
   KOKKOS_FUNCTION
   void operator()(const int i, int& lsum) const {
-    for (int j = 0; j < static_cast<int>(v.extent(1)); j++) {
-      if (v.access(i, j) != value) lsum++;
+    if constexpr (ViewType::rank == 2) {
+      for (int j = 0; j < v.extent_int(1); j++)
+        if (v(i, j) != value) lsum++;
+    } else {
+      if (v(i) != value) lsum++;
     }
   }
 };
@@ -68,7 +71,6 @@ TEST(TEST_CATEGORY, view_copy_tests) {
       typename TEST_EXECSPACE::memory_space>::accessible;
 
   // Contiguous copies
-  { Kokkos::deep_copy(defaulted, defaulted); }
   {
     Kokkos::deep_copy(a, 0);
     ASSERT_TRUE(run_check(a, 0));
@@ -77,10 +79,6 @@ TEST(TEST_CATEGORY, view_copy_tests) {
     Kokkos::deep_copy(a, 1);
     ASSERT_TRUE(run_check(a, 1));
   }
-  {
-    Kokkos::deep_copy(a, a);
-    ASSERT_TRUE(run_check(a, 1));
-  }
   {
     Kokkos::deep_copy(m_a, a);
     ASSERT_TRUE(run_check(m_a, 1));
@@ -180,7 +178,6 @@ TEST(TEST_CATEGORY, view_copy_tests) {
   }
 
   // Contiguous copies
-  { Kokkos::deep_copy(dev, defaulted, defaulted); }
   {
     Kokkos::deep_copy(dev, a, 0);
     ASSERT_TRUE(run_check(a, 0));
@@ -189,10 +186,6 @@ TEST(TEST_CATEGORY, view_copy_tests) {
     Kokkos::deep_copy(dev, a, 1);
     ASSERT_TRUE(run_check(a, 1));
   }
-  {
-    Kokkos::deep_copy(dev, a, a);
-    ASSERT_TRUE(run_check(a, 1));
-  }
   {
     Kokkos::deep_copy(dev, m_a, a);
     ASSERT_TRUE(run_check(m_a, 1));
@@ -259,7 +252,6 @@ TEST(TEST_CATEGORY, view_copy_tests) {
   }
 
   // Contiguous copies
-  { Kokkos::deep_copy(host, defaulted, defaulted); }
   {
     Kokkos::deep_copy(host, a, 0);
     ASSERT_TRUE(run_check(a, 0));
@@ -268,10 +260,6 @@ TEST(TEST_CATEGORY, view_copy_tests) {
     Kokkos::deep_copy(host, a, 1);
     ASSERT_TRUE(run_check(a, 1));
   }
-  {
-    Kokkos::deep_copy(host, a, a);
-    ASSERT_TRUE(run_check(a, 1));
-  }
   {
     Kokkos::deep_copy(host, m_a, a);
     ASSERT_TRUE(run_check(m_a, 1));
diff --git a/lib/kokkos/core/unit_test/TestViewCopy_b.hpp b/lib/kokkos/core/unit_test/TestViewCopy_b.hpp
index e8f0c41fdf9..d06dcc467c8 100644
--- a/lib/kokkos/core/unit_test/TestViewCopy_b.hpp
+++ b/lib/kokkos/core/unit_test/TestViewCopy_b.hpp
@@ -24,20 +24,30 @@ struct CheckResult {
   CheckResult(ViewType v_, value_type value_) : v(v_), value(value_) {}
   KOKKOS_FUNCTION
   void operator()(const int i, int& lsum) const {
-    for (int j = 0; j < static_cast<int>(v.extent(1)); j++) {
-      if (v.access(i, j) != value) lsum++;
+    if constexpr (ViewType::rank() == 2) {
+      for (int j = 0; j < v.extent_int(1); j++)
+        if (v(i, j) != value) lsum++;
+    } else {
+      if (v(i) != value) lsum++;
     }
   }
 };
 
 template <class ViewType>
 bool run_check(ViewType v, typename ViewType::value_type value) {
-  using exec_space = typename ViewType::memory_space::execution_space;
-  int errors       = 0;
-  Kokkos::fence();
-  Kokkos::parallel_reduce(Kokkos::RangePolicy<exec_space>(0, v.extent(0)),
-                          CheckResult<ViewType>(v, value), errors);
-  return errors == 0;
+  if constexpr (ViewType::rank() == 0) {
+    typename ViewType::value_type view_value;
+    Kokkos::deep_copy(view_value, v);
+    return view_value == value;
+  } else {
+    using exec_space = typename ViewType::memory_space::execution_space;
+    int errors       = 0;
+    Kokkos::fence();
+
+    Kokkos::parallel_reduce(Kokkos::RangePolicy<exec_space>(0, v.extent(0)),
+                            CheckResult<ViewType>(v, value), errors);
+    return errors == 0;
+  }
 }
 
 }  // namespace
@@ -53,7 +63,6 @@ TEST(TEST_CATEGORY, view_copy_tests_rank_0) {
   auto host = Kokkos::DefaultHostExecutionSpace();
 
   // No execution space
-  { Kokkos::deep_copy(defaulted, defaulted); }
   {
     Kokkos::deep_copy(a, 0);
     ASSERT_TRUE(run_check(a, 0));
@@ -62,10 +71,6 @@ TEST(TEST_CATEGORY, view_copy_tests_rank_0) {
     Kokkos::deep_copy(a, 1);
     ASSERT_TRUE(run_check(a, 1));
   }
-  {
-    Kokkos::deep_copy(a, a);
-    ASSERT_TRUE(run_check(a, 1));
-  }
   {
     Kokkos::deep_copy(m_a, a);
     ASSERT_TRUE(run_check(m_a, 1));
@@ -104,7 +109,6 @@ TEST(TEST_CATEGORY, view_copy_tests_rank_0) {
   }
 
   // Device
-  { Kokkos::deep_copy(dev, defaulted, defaulted); }
   {
     Kokkos::deep_copy(dev, a, 0);
     ASSERT_TRUE(run_check(a, 0));
@@ -113,10 +117,6 @@ TEST(TEST_CATEGORY, view_copy_tests_rank_0) {
     Kokkos::deep_copy(dev, a, 1);
     ASSERT_TRUE(run_check(a, 1));
   }
-  {
-    Kokkos::deep_copy(dev, a, a);
-    ASSERT_TRUE(run_check(a, 1));
-  }
   {
     Kokkos::deep_copy(dev, m_a, a);
     ASSERT_TRUE(run_check(m_a, 1));
@@ -155,7 +155,6 @@ TEST(TEST_CATEGORY, view_copy_tests_rank_0) {
   }
 
   // Host
-  { Kokkos::deep_copy(host, defaulted, defaulted); }
   {
     Kokkos::deep_copy(host, a, 0);
     ASSERT_TRUE(run_check(a, 0));
@@ -164,10 +163,6 @@ TEST(TEST_CATEGORY, view_copy_tests_rank_0) {
     Kokkos::deep_copy(host, a, 1);
     ASSERT_TRUE(run_check(a, 1));
   }
-  {
-    Kokkos::deep_copy(host, a, a);
-    ASSERT_TRUE(run_check(a, 1));
-  }
   {
     Kokkos::deep_copy(host, m_a, a);
     ASSERT_TRUE(run_check(m_a, 1));
diff --git a/lib/kokkos/core/unit_test/TestViewCtorDimMatch.hpp b/lib/kokkos/core/unit_test/TestViewCtorDimMatch.hpp
index 15fc0d233b8..2cf616a59d1 100644
--- a/lib/kokkos/core/unit_test/TestViewCtorDimMatch.hpp
+++ b/lib/kokkos/core/unit_test/TestViewCtorDimMatch.hpp
@@ -82,18 +82,12 @@ struct DynamicRank<0> {
   using type = int;
 };
 
-#ifdef KOKKOS_COMPILER_NVHPC
-#define VIEW_CTOR_TEST_UNREACHABLE() __builtin_unreachable()
-#else
-#define VIEW_CTOR_TEST_UNREACHABLE() static_assert(true)
-#endif
-
 TEST(TEST_CATEGORY_DEATH, view_construction_with_wrong_params_dyn) {
   ::testing::FLAGS_gtest_death_test_style = "threadsafe";
 
 #ifndef KOKKOS_ENABLE_DEBUG_BOUNDS_CHECK
   GTEST_SKIP() << "only enforced when debug bound checks is enabled";
-  VIEW_CTOR_TEST_UNREACHABLE();
+  KOKKOS_IMPL_UNREACHABLE();
 #endif
 
   test_matching_arguments_rank<0, 0, DynamicRank>();  // dim = 0, dynamic = 0
@@ -122,7 +116,7 @@ TEST(TEST_CATEGORY_DEATH, view_construction_with_wrong_params_stat) {
 
 #ifndef KOKKOS_ENABLE_DEBUG_BOUNDS_CHECK
   GTEST_SKIP() << "only enforced when debug bound checks is enabled";
-  VIEW_CTOR_TEST_UNREACHABLE();
+  KOKKOS_IMPL_UNREACHABLE();
 #endif
 
   test_matching_arguments_rank<0, 0, StaticRank>();  // dim = 0, dynamic = 0
@@ -151,7 +145,7 @@ TEST(TEST_CATEGORY_DEATH, view_construction_with_wrong_params_mix) {
 
 #ifndef KOKKOS_ENABLE_DEBUG_BOUNDS_CHECK
   GTEST_SKIP() << "only enforced when debug bound checks is enabled";
-  VIEW_CTOR_TEST_UNREACHABLE();
+  KOKKOS_IMPL_UNREACHABLE();
 #endif
 
   test_matching_arguments_rank<0, 0, MixedRank>();  // dim = 0, dynamic = 0
@@ -183,7 +177,7 @@ TEST(TEST_CATEGORY_DEATH, view_construction_with_wrong_static_extents) {
 
 #ifndef KOKKOS_ENABLE_DEBUG_BOUNDS_CHECK
   GTEST_SKIP() << "only enforced when debug bound checks is enabled";
-  VIEW_CTOR_TEST_UNREACHABLE();
+  KOKKOS_IMPL_UNREACHABLE();
 #endif
 
   // clang-format off
@@ -210,6 +204,4 @@ TEST(TEST_CATEGORY_DEATH, view_construction_with_wrong_static_extents) {
 #undef CHECK_DEATH
 #undef CHECK_DEATH_UNMANAGED
 
-#undef VIEW_CTOR_TEST_UNREACHABLE
-
 }  // namespace Test
diff --git a/lib/kokkos/core/unit_test/TestViewIsAssignable.hpp b/lib/kokkos/core/unit_test/TestViewIsAssignable.hpp
index 5c037ea2708..96dd4561a36 100644
--- a/lib/kokkos/core/unit_test/TestViewIsAssignable.hpp
+++ b/lib/kokkos/core/unit_test/TestViewIsAssignable.hpp
@@ -149,5 +149,46 @@ TEST(TEST_CATEGORY, view_is_assignable) {
   static_assert(is_always_assignable_v<SomeViewType&, SomeViewType&>);
   static_assert(is_always_assignable_v<SomeViewType&, SomeViewType const>);
   static_assert(is_always_assignable_v<SomeViewType&, SomeViewType const&>);
+
+#ifndef KOKKOS_ENABLE_IMPL_VIEW_LEGACY
+  // Check assignment to const qualified Views is false
+  static_assert(!is_always_assignable_v<SomeViewType const, SomeViewType>);
+  static_assert(!is_always_assignable_v<SomeViewType const&, SomeViewType>);
+  {
+    SomeViewType non_const_view("V", 10);
+    const SomeViewType const_view;
+    ASSERT_FALSE(Kokkos::is_assignable(const_view, non_const_view));
+  }
+#endif
+
+  // Rank mismatch: is_always_assignable_v must be false (consteval false case)
+  using RankMismatchView1D = View<int*, left, d_exec>;
+  using RankMismatchView2D = View<int**, left, d_exec>;
+  static_assert(
+      !is_always_assignable_v<RankMismatchView1D, RankMismatchView2D>);
+  static_assert(
+      !is_always_assignable_v<RankMismatchView2D, RankMismatchView1D>);
+
+  // Rank mismatch: is_assignable must compile and return false (not cause a
+  // compile error due to a non-static impl_runtime_value in the primary
+  // template of is_assignable_impl)
+  {
+    RankMismatchView1D v1d;
+    RankMismatchView2D v2d("v2d", 10, 10);
+    ASSERT_FALSE(Kokkos::is_assignable(v1d, v2d));
+    ASSERT_FALSE(Kokkos::is_assignable(v2d, v1d));
+  }
+
+  // CV-qualified element types: adding const to the element type is allowed;
+  // removing const is not
+  using ConstElementView = View<const int*, left, d_exec>;
+  static_assert(is_always_assignable_v<ConstElementView, SomeViewType>);
+  static_assert(!is_always_assignable_v<SomeViewType, ConstElementView>);
+  {
+    ConstElementView cv;
+    SomeViewType v("v", 10);
+    ASSERT_TRUE(Kokkos::is_assignable(cv, v));
+    ASSERT_FALSE(Kokkos::is_assignable(v, cv));
+  }
 }
 }  // namespace Test
diff --git a/lib/kokkos/core/unit_test/TestViewMapping_a.hpp b/lib/kokkos/core/unit_test/TestViewMapping_a.hpp
index 87c27d1d816..987ed10d22a 100644
--- a/lib/kokkos/core/unit_test/TestViewMapping_a.hpp
+++ b/lib/kokkos/core/unit_test/TestViewMapping_a.hpp
@@ -1031,8 +1031,8 @@ void test_view_mapping() {
 // FIXME_NVCC For some reason, the use count is higher (but still constant) when
 // using nvcc. Replacing the lambda with a functor doesn't show this behavior.
 #if !(defined(KOKKOS_ENABLE_CUDA) && defined(KOKKOS_COMPILER_NVCC))
-    using host_exec_space =
-        typename Kokkos::Impl::HostMirror<Space>::Space::execution_space;
+    using host_exec_space = typename Kokkos::Impl::HostMirror<
+        typename Space::memory_space>::execution_space;
 
     int errors = 0;
     Kokkos::parallel_reduce(
@@ -1065,77 +1065,67 @@ struct TestViewMapOperator {
 
   ViewType v;
 
-  KOKKOS_INLINE_FUNCTION
-  void test_left(size_t i0, int64_t& error_count) const {
-    typename ViewType::value_type* const base_ptr =
-        &v.access(0, 0, 0, 0, 0, 0, 0, 0);
-    const size_t n1 = v.extent(1);
-    const size_t n2 = v.extent(2);
-    const size_t n3 = v.extent(3);
-    const size_t n4 = v.extent(4);
-    const size_t n5 = v.extent(5);
-    const size_t n6 = v.extent(6);
-    const size_t n7 = v.extent(7);
-
-    int64_t offset = 0;
-
-    for (size_t i7 = 0; i7 < n7; ++i7)
-      for (size_t i6 = 0; i6 < n6; ++i6)
-        for (size_t i5 = 0; i5 < n5; ++i5)
-          for (size_t i4 = 0; i4 < n4; ++i4)
-            for (size_t i3 = 0; i3 < n3; ++i3)
-              for (size_t i2 = 0; i2 < n2; ++i2)
-                for (size_t i1 = 0; i1 < n1; ++i1) {
-                  const int64_t d =
-                      &v.access(i0, i1, i2, i3, i4, i5, i6, i7) - base_ptr;
-                  if (d < offset) ++error_count;
-                  offset = d;
-                }
-
-    if (v.span() <= size_t(offset)) ++error_count;
+  template <size_t R>
+  KOKKOS_INLINE_FUNCTION size_t extent_dim() const {
+#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_5
+    return v.extent(R);
+#else
+    if constexpr (R < ViewType::rank) {
+      return v.extent(R);
+    } else {
+      return 1;
+    }
+#endif
   }
 
-  KOKKOS_INLINE_FUNCTION
-  void test_right(size_t i0, int64_t& error_count) const {
+  template <typename T>
+  KOKKOS_INLINE_FUNCTION void test(size_t i0, int64_t& error_count) const {
     typename ViewType::value_type* const base_ptr =
         &v.access(0, 0, 0, 0, 0, 0, 0, 0);
-    const size_t n1 = v.extent(1);
-    const size_t n2 = v.extent(2);
-    const size_t n3 = v.extent(3);
-    const size_t n4 = v.extent(4);
-    const size_t n5 = v.extent(5);
-    const size_t n6 = v.extent(6);
-    const size_t n7 = v.extent(7);
-
     int64_t offset = 0;
 
-    for (size_t i1 = 0; i1 < n1; ++i1)
-      for (size_t i2 = 0; i2 < n2; ++i2)
-        for (size_t i3 = 0; i3 < n3; ++i3)
-          for (size_t i4 = 0; i4 < n4; ++i4)
-            for (size_t i5 = 0; i5 < n5; ++i5)
-              for (size_t i6 = 0; i6 < n6; ++i6)
-                for (size_t i7 = 0; i7 < n7; ++i7) {
-                  const int64_t d =
-                      &v.access(i0, i1, i2, i3, i4, i5, i6, i7) - base_ptr;
-                  if (d < offset) ++error_count;
-                  offset = d;
-                }
+    const size_t n1 = extent_dim<1>();
+    const size_t n2 = extent_dim<2>();
+    const size_t n3 = extent_dim<3>();
+    const size_t n4 = extent_dim<4>();
+    const size_t n5 = extent_dim<5>();
+    const size_t n6 = extent_dim<6>();
+    const size_t n7 = extent_dim<7>();
+
+    if constexpr (std::is_same_v<T, Kokkos::LayoutRight>) {
+      for (size_t i1 = 0; i1 < n1; ++i1)
+        for (size_t i2 = 0; i2 < n2; ++i2)
+          for (size_t i3 = 0; i3 < n3; ++i3)
+            for (size_t i4 = 0; i4 < n4; ++i4)
+              for (size_t i5 = 0; i5 < n5; ++i5)
+                for (size_t i6 = 0; i6 < n6; ++i6)
+                  for (size_t i7 = 0; i7 < n7; ++i7) {
+                    const int64_t d =
+                        &v.access(i0, i1, i2, i3, i4, i5, i6, i7) - base_ptr;
+                    if (d < offset) ++error_count;
+                    offset = d;
+                  }
+    } else {
+      for (size_t i7 = 0; i7 < n7; ++i7)
+        for (size_t i6 = 0; i6 < n6; ++i6)
+          for (size_t i5 = 0; i5 < n5; ++i5)
+            for (size_t i4 = 0; i4 < n4; ++i4)
+              for (size_t i3 = 0; i3 < n3; ++i3)
+                for (size_t i2 = 0; i2 < n2; ++i2)
+                  for (size_t i1 = 0; i1 < n1; ++i1) {
+                    const int64_t d =
+                        &v.access(i0, i1, i2, i3, i4, i5, i6, i7) - base_ptr;
+                    if (d < offset) ++error_count;
+                    offset = d;
+                  }
+    }
 
     if (v.span() <= size_t(offset)) ++error_count;
   }
 
   KOKKOS_INLINE_FUNCTION
   void operator()(size_t i, int64_t& error_count) const {
-    // FIXME_OPENACC: add explicit constexpr keywords to avoid NVHPC compiler
-    // bug.
-    if constexpr (std::is_same_v<typename ViewType::array_layout,
-                                 Kokkos::LayoutLeft>) {
-      test_left(i, error_count);
-    } else if constexpr (std::is_same_v<typename ViewType::array_layout,
-                                        Kokkos::LayoutRight>) {
-      test_right(i, error_count);
-    }
+    test<typename ViewType::array_layout>(i, error_count);
   }
 
   enum { N0 = 10 };
@@ -1165,6 +1155,7 @@ struct TestViewMapOperator {
   }
 
   void run() {
+#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_5
     ASSERT_EQ(
         v.extent(0),
         (size_t)(0 < ViewType::rank ? TestViewMapOperator<ViewType>::N0 : 1));
@@ -1194,9 +1185,43 @@ struct TestViewMapOperator {
                   v.extent(4) * v.extent(5) * v.extent(6) * v.extent(7),
               v.span());
 
-    int64_t error_count;
-    Kokkos::RangePolicy<typename ViewType::execution_space> range(0,
-                                                                  v.extent(0));
+#else
+    if constexpr (0 < ViewType::rank) {
+      ASSERT_EQ(v.extent(0), (size_t)TestViewMapOperator<ViewType>::N0);
+    }
+    if constexpr (1 < ViewType::rank) {
+      ASSERT_EQ(v.extent(1), (size_t)TestViewMapOperator<ViewType>::N1);
+    }
+    if constexpr (2 < ViewType::rank) {
+      ASSERT_EQ(v.extent(2), (size_t)TestViewMapOperator<ViewType>::N2);
+    }
+    if constexpr (3 < ViewType::rank) {
+      ASSERT_EQ(v.extent(3), (size_t)TestViewMapOperator<ViewType>::N3);
+    }
+    if constexpr (4 < ViewType::rank) {
+      ASSERT_EQ(v.extent(4), (size_t)TestViewMapOperator<ViewType>::N4);
+    }
+    if constexpr (5 < ViewType::rank) {
+      ASSERT_EQ(v.extent(5), (size_t)TestViewMapOperator<ViewType>::N5);
+    }
+    if constexpr (6 < ViewType::rank) {
+      ASSERT_EQ(v.extent(6), (size_t)TestViewMapOperator<ViewType>::N6);
+    }
+    if constexpr (7 < ViewType::rank) {
+      ASSERT_EQ(v.extent(7), (size_t)TestViewMapOperator<ViewType>::N7);
+    }
+
+#endif
+    size_t extent;
+#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_5
+    extent = v.extent(0);
+#else
+    // Make sure the view is at least of size 1
+    extent = 1;
+    if constexpr (ViewType::rank > 0) extent = v.extent(0);
+#endif
+    int64_t error_count = 0;
+    Kokkos::RangePolicy<typename ViewType::execution_space> range(0, extent);
     Kokkos::parallel_reduce(range, *this, error_count);
     ASSERT_EQ(0, error_count);
   }
diff --git a/lib/kokkos/core/unit_test/TestViewMapping_subview.hpp b/lib/kokkos/core/unit_test/TestViewMapping_subview.hpp
index bbe15533388..14a407ec810 100644
--- a/lib/kokkos/core/unit_test/TestViewMapping_subview.hpp
+++ b/lib/kokkos/core/unit_test/TestViewMapping_subview.hpp
@@ -154,14 +154,6 @@ struct TestViewMappingSubview {
     ASSERT_EQ(Da.stride(2), Db.stride(1));
     ASSERT_EQ(Da.stride(3), Db.stride(2));
 
-#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4
-    KOKKOS_IMPL_DISABLE_DEPRECATED_WARNINGS_PUSH()
-    ASSERT_EQ(Da.stride_1(), Db.stride_0());  // NOLINT
-    ASSERT_EQ(Da.stride_2(), Db.stride_1());  // NOLINT
-    ASSERT_EQ(Da.stride_3(), Db.stride_2());  // NOLINT
-    KOKKOS_IMPL_DISABLE_DEPRECATED_WARNINGS_POP()
-#endif
-
     long error_count = -1;
     Kokkos::parallel_reduce(Kokkos::RangePolicy<ExecSpace>(0, 1), *this,
                             error_count);
diff --git a/lib/kokkos/core/unit_test/TestViewMove.hpp b/lib/kokkos/core/unit_test/TestViewMove.hpp
index 48e296357ad..1667f383aad 100644
--- a/lib/kokkos/core/unit_test/TestViewMove.hpp
+++ b/lib/kokkos/core/unit_test/TestViewMove.hpp
@@ -163,7 +163,8 @@ TEST(TEST_CATEGORY, view_moved_from) {
 }
 
 #if !(defined(KOKKOS_COMPILER_NVCC) || defined(KOKKOS_COMPILER_NVHPC) || \
-      (defined(KOKKOS_COMPILER_CLANG) && defined(KOKKOS_ENABLE_CUDA)))
+      (defined(KOKKOS_COMPILER_CLANG) && KOKKOS_COMPILER_CLANG < 1600 && \
+       defined(KOKKOS_ENABLE_CUDA)))
 constexpr bool test_view_is_nothrow_move_constructible() {
   static_assert(
       std::is_nothrow_move_constructible_v<Kokkos::View<int*, TEST_EXECSPACE>>);
diff --git a/lib/kokkos/core/unit_test/TestViewOfClass.hpp b/lib/kokkos/core/unit_test/TestViewOfClass.hpp
index e29ba675be4..bcc36493ea8 100644
--- a/lib/kokkos/core/unit_test/TestViewOfClass.hpp
+++ b/lib/kokkos/core/unit_test/TestViewOfClass.hpp
@@ -42,6 +42,22 @@ struct NestedView {
   }
 };
 
+// Workaround for clang 19/20/21/22 MachineLICM ICE: NestedView::operator=(View)
+// crashes MachineLICM when inlined into cuda_parallel_launch_local_memory. A
+// noinline wrapper breaks the chain.
+template <class Space>
+#if defined(KOKKOS_COMPILER_CLANG) && defined(KOKKOS_ENABLE_CUDA)
+KOKKOS_FUNCTION
+    __attribute__((noinline))
+#else
+KOKKOS_FUNCTION
+#endif
+    void
+    assign_nested_view(NestedView<Space> &dst,
+                       const Kokkos::View<int *, Space> &src) {
+  dst = src;
+}
+
 template <class Space>
 struct NestedViewFunctor {
   Kokkos::View<NestedView<Space> *, Space> nested;
@@ -52,7 +68,7 @@ struct NestedViewFunctor {
       : nested(arg_nested), array(arg_array) {}
 
   KOKKOS_INLINE_FUNCTION
-  void operator()(int i) const { nested[i] = array; }
+  void operator()(int i) const { assign_nested_view(nested[i], array); }
 };
 
 template <class Space>
diff --git a/lib/kokkos/core/unit_test/TestViewTypedefs.cpp b/lib/kokkos/core/unit_test/TestViewTypedefs.cpp
index 0a116ce83b2..0219a109129 100644
--- a/lib/kokkos/core/unit_test/TestViewTypedefs.cpp
+++ b/lib/kokkos/core/unit_test/TestViewTypedefs.cpp
@@ -82,11 +82,15 @@ constexpr bool test_view_typedefs_impl() {
   static_assert(!std::is_void_v<typename ViewType::dimension>);
 #endif
 
+  using device_type = Kokkos::Device<typename ViewType::execution_space, typename ViewType::memory_space>;
+  using host_mirror_device_type = Kokkos::Device<typename HostMirrorSpace::execution_space, typename HostMirrorSpace::memory_space>;
+
   static_assert(std::is_same_v<typename ViewType::execution_space, typename Space::execution_space>);
   static_assert(std::is_same_v<typename ViewType::memory_space, typename Space::memory_space>);
-  static_assert(std::is_same_v<typename ViewType::device_type, Kokkos::Device<typename ViewType::execution_space, typename ViewType::memory_space>>);
+  static_assert(std::is_same_v<typename ViewType::device_type, device_type>);
+  static_assert(std::is_same_v<typename ViewType::host_mirror_space::device_type, host_mirror_device_type>);
   static_assert(std::is_same_v<typename ViewType::memory_traits, MemoryTraitsType>);
-  static_assert(std::is_same_v<typename ViewType::host_mirror_space, HostMirrorSpace>);
+  static_assert(std::is_same_v<typename ViewType::host_mirror_space::memory_space, typename HostMirrorSpace::memory_space>);
   static_assert(std::is_same_v<typename ViewType::size_type, typename ViewType::memory_space::size_type>);
 
   // FIXME: should be deprecated in favor of reference
@@ -214,12 +218,12 @@ namespace TestInt {
   using layout_type = Kokkos::DefaultExecutionSpace::array_layout;
   using space = Kokkos::DefaultExecutionSpace;
   using memory_traits = Kokkos::MemoryTraits<>;
-  // HostMirrorSpace is a mess so: if the default exec is a host exec, that is it
+  // If the default exec is a host exec, that is it
   using host_mirror_space = std::conditional_t<is_host_exec, Kokkos::DefaultExecutionSpace,
-  // otherwise if unified memory is not on its HostSpace
-                               std::conditional_t<!has_unified_mem_space, Kokkos::HostSpace,
-  // otherwise its the following Device type
-                               Kokkos::Device<Kokkos::DefaultHostExecutionSpace, typename Kokkos::DefaultExecutionSpace::memory_space>>>;
+  // otherwise if unified memory is on, use DefaultExecutionSpace
+                               std::conditional_t<has_unified_mem_space, Kokkos::DefaultExecutionSpace,
+  // else use host execution space
+                                Kokkos::DefaultHostExecutionSpace>>;
   static_assert(test_view_typedefs<layout_type, space, memory_traits, host_mirror_space, int, int&>(
                      ViewParams<int>{}));
 }
@@ -229,12 +233,12 @@ namespace TestIntDefaultExecutionSpace {
   using layout_type = Kokkos::DefaultExecutionSpace::array_layout;
   using space = Kokkos::DefaultExecutionSpace;
   using memory_traits = Kokkos::MemoryTraits<>;
-  // HostMirrorSpace is a mess so: if the default exec is a host exec, it is HostSpace (note difference from View<int> ...)
-  using host_mirror_space = std::conditional_t<is_host_exec, Kokkos::HostSpace,
-  // otherwise if unified memory is not on its also HostSpace!
-                               std::conditional_t<!has_unified_mem_space, Kokkos::HostSpace,
-  // otherwise its the following memory space ...
-                               Kokkos::DefaultExecutionSpace::memory_space>>;
+  // If the default exec is a host exec, that is it
+  using host_mirror_space = std::conditional_t<is_host_exec, Kokkos::DefaultExecutionSpace,
+  // otherwise if unified memory is on, use DefaultExecutionSpace
+                               std::conditional_t<has_unified_mem_space, Kokkos::DefaultExecutionSpace,
+  // else use host execution space
+                               Kokkos::DefaultHostExecutionSpace>>;
   static_assert(test_view_typedefs<layout_type, space, memory_traits, host_mirror_space, int, int&>(
                      ViewParams<int, Kokkos::DefaultExecutionSpace>{}));
 }
@@ -244,7 +248,7 @@ namespace TestFloatPPHostSpace {
   using layout_type = Kokkos::LayoutRight;
   using space = Kokkos::HostSpace;
   using memory_traits = Kokkos::MemoryTraits<>;
-  using host_mirror_space = Kokkos::HostSpace;
+  using host_mirror_space = Kokkos::DefaultHostExecutionSpace;
   static_assert(test_view_typedefs<layout_type, space, memory_traits, host_mirror_space, const float, const float&>(
                      ViewParams<const float**, Kokkos::HostSpace>{}));
 }
@@ -254,12 +258,12 @@ namespace TestFloatP3LayoutLeft {
   using layout_type = Kokkos::LayoutLeft;
   using space = Kokkos::DefaultExecutionSpace;
   using memory_traits = Kokkos::MemoryTraits<>;
-  // HostMirrorSpace is a mess so: if the default exec is a host exec, that is it
+  // If the default exec is a host exec, that is it
   using host_mirror_space = std::conditional_t<is_host_exec, Kokkos::DefaultExecutionSpace,
-  // otherwise if unified memory is not on its HostSpace
-                               std::conditional_t<!has_unified_mem_space, Kokkos::HostSpace,
-  // otherwise its the following Device type
-                               Kokkos::Device<Kokkos::DefaultHostExecutionSpace, typename Kokkos::DefaultExecutionSpace::memory_space>>>;
+  // otherwise if unified memory is on, use DefaultExecutionSpace
+                               std::conditional_t<has_unified_mem_space, Kokkos::DefaultExecutionSpace,
+  // else use host execution space
+                              Kokkos::DefaultHostExecutionSpace>>;
   static_assert(test_view_typedefs<layout_type, space, memory_traits, host_mirror_space, float, float&>(
                      ViewParams<float*[3], Kokkos::LayoutLeft>{}));
 }
@@ -269,7 +273,7 @@ namespace TestFloatPPDeviceDefaultHostExecHostSpace {
   using layout_type = Kokkos::LayoutRight;
   using space = Kokkos::Device<Kokkos::DefaultHostExecutionSpace, Kokkos::HostSpace>;
   using memory_traits = Kokkos::MemoryTraits<>;
-  using host_mirror_space = Kokkos::HostSpace;
+  using host_mirror_space = Kokkos::DefaultHostExecutionSpace;
   static_assert(test_view_typedefs<layout_type, space, memory_traits, host_mirror_space, float, float&>(
                      ViewParams<float[2][3], Kokkos::LayoutRight, Kokkos::Device<Kokkos::DefaultHostExecutionSpace, Kokkos::HostSpace>>{}));
 }
@@ -279,12 +283,12 @@ namespace TestIntAtomic {
   using layout_type = Kokkos::DefaultExecutionSpace::array_layout;
   using space = Kokkos::DefaultExecutionSpace;
   using memory_traits = Kokkos::MemoryTraits<Kokkos::Atomic>;
-  // HostMirrorSpace is a mess so: if the default exec is a host exec, that is it
+  // If the default exec is a host exec, that is it
   using host_mirror_space = std::conditional_t<is_host_exec, Kokkos::DefaultExecutionSpace,
-  // otherwise if unified memory is not on its HostSpace
-                               std::conditional_t<!has_unified_mem_space, Kokkos::HostSpace,
-  // otherwise its the following Device type
-                               Kokkos::Device<Kokkos::DefaultHostExecutionSpace, typename Kokkos::DefaultExecutionSpace::memory_space>>>;
+  // otherwise if unified memory is on, use DefaultExecutionSpace
+                               std::conditional_t<has_unified_mem_space, Kokkos::DefaultExecutionSpace,
+  // else use host execution space
+                               Kokkos::DefaultHostExecutionSpace>>;
 // clang-format on
 static_assert(test_view_typedefs<
               layout_type, space, memory_traits, host_mirror_space, int,
diff --git a/lib/kokkos/core/unit_test/TestWithoutInitializing.hpp b/lib/kokkos/core/unit_test/TestWithoutInitializing.hpp
index 8a440304a92..ab12069c9bd 100644
--- a/lib/kokkos/core/unit_test/TestWithoutInitializing.hpp
+++ b/lib/kokkos/core/unit_test/TestWithoutInitializing.hpp
@@ -199,7 +199,7 @@ TEST(TEST_CATEGORY, deep_copy_zero_memset) {
   listen_tool_events(Config::DisableAll(), Config::EnableKernels());
   Kokkos::View<int*, TEST_EXECSPACE> bla("bla", 8);
 
-  // for MI300A with unified memory, ZeroMemset uses a parallel for
+  // for MI300A with unified memory, ZeroMemset uses a ViewFill-1D
   auto success = false;
 #ifdef KOKKOS_IMPL_HIP_UNIFIED_MEMORY
   if constexpr (!std::is_same_v<TEST_EXECSPACE::memory_space,
@@ -208,9 +208,8 @@ TEST(TEST_CATEGORY, deep_copy_zero_memset) {
         [&]() { Kokkos::deep_copy(bla, 0); },
         [&](BeginParallelForEvent e) {
           const bool found =
-              (e.descriptor().find("Kokkos::ZeroMemset via parallel_for") !=
-               std::string::npos);
-          return MatchDiagnostic{found, {"Found expected parallel_for label"}};
+              (e.descriptor().find("ViewFill-1D") != std::string::npos);
+          return MatchDiagnostic{found, {"Found expected ViewFill-1D label"}};
         });
   else
 #endif
diff --git a/lib/kokkos/core/unit_test/category_files/TestNextSilicon_Category.hpp b/lib/kokkos/core/unit_test/category_files/TestNextSilicon_Category.hpp
new file mode 100644
index 00000000000..329622eecad
--- /dev/null
+++ b/lib/kokkos/core/unit_test/category_files/TestNextSilicon_Category.hpp
@@ -0,0 +1,15 @@
+// SPDX-License-Identifier: Apache-2.0 WITH LLVM-exception
+// SPDX-FileCopyrightText: Copyright Contributors to the Kokkos project
+
+#ifndef KOKKOS_TEST_NEXTSILICON_HPP
+#define KOKKOS_TEST_NEXTSILICON_HPP
+
+#include <gtest/gtest.h>
+
+#define TEST_CATEGORY nextsilicon
+#define TEST_CATEGORY_NUMBER 9
+#define TEST_CATEGORY_DEATH nextsilicon_DeathTest
+#define TEST_EXECSPACE Kokkos::Experimental::NextSilicon
+#define TEST_CATEGORY_FIXTURE(name) nextsilicon_##name
+
+#endif
diff --git a/lib/kokkos/core/unit_test/cuda/TestCuda_GraphScratch.cpp b/lib/kokkos/core/unit_test/cuda/TestCuda_GraphScratch.cpp
new file mode 100644
index 00000000000..ea7ff300c46
--- /dev/null
+++ b/lib/kokkos/core/unit_test/cuda/TestCuda_GraphScratch.cpp
@@ -0,0 +1,85 @@
+// SPDX-License-Identifier: Apache-2.0 WITH LLVM-exception
+// SPDX-FileCopyrightText: Copyright Contributors to the Kokkos project
+
+#include <TestCuda_Category.hpp>
+#include <TestGraph.hpp>
+#include <TestLargeScratchFunctors.hpp>
+
+namespace Test {
+
+// Large scratch graph tests only apply to CUDA (opt-in dynamic shared memory)
+TEST_F(TEST_CATEGORY_FIXTURE(graph), large_scratch_graph_parallel_for) {
+#if defined(KOKKOS_ARCH_MAXWELL) || defined(KOKKOS_ARCH_PASCAL)
+  GTEST_SKIP() << "Per-block dynamic shared memory >48 KiB is not supported on "
+                  "Maxwell or Pascal";
+#endif
+  using exec_space   = TEST_EXECSPACE;
+  using mem_space    = typename exec_space::memory_space;
+  using functor_type = LargeScratchForFunctor<exec_space>;
+  using scratch_view = typename functor_type::scratch_view;
+
+  const int scratch_elems = 8192;
+  const int scratch_bytes = scratch_view::shmem_size(scratch_elems);
+  const int num_teams     = 2;
+  const int team_size     = 128;
+
+  Kokkos::View<double*, mem_space> result("result", num_teams);
+
+  Kokkos::TeamPolicy<exec_space> policy(num_teams, team_size);
+  policy.set_scratch_size(0, Kokkos::PerTeam(scratch_bytes));
+
+  auto graph = Kokkos::Experimental::create_graph(
+      Kokkos::Experimental::get_device_handle(ex), [&](auto root) {
+        root.then_parallel_for("LargeScratchGraphFor", policy,
+                               functor_type{result, scratch_elems});
+      });
+  graph.submit(ex);
+  ex.fence();
+
+  auto result_h =
+      Kokkos::create_mirror_view_and_copy(Kokkos::HostSpace{}, result);
+  const double expected = scratch_elems * (scratch_elems + 1.0) / 2.0;
+  for (int i = 0; i < num_teams; ++i) {
+    ASSERT_DOUBLE_EQ(result_h(i), expected);
+  }
+}
+
+// then_parallel_reduce with TeamPolicy requesting >48 KiB scratch (graph node)
+TEST_F(TEST_CATEGORY_FIXTURE(graph), large_scratch_graph_parallel_reduce) {
+#if defined(KOKKOS_ARCH_MAXWELL) || defined(KOKKOS_ARCH_PASCAL)
+  GTEST_SKIP() << "Per-block dynamic shared memory >48 KiB is not supported on "
+                  "Maxwell or Pascal";
+#endif
+  using exec_space   = TEST_EXECSPACE;
+  using mem_space    = typename exec_space::memory_space;
+  using functor_type = LargeScratchReduceFunctor<exec_space>;
+  using scratch_view = typename functor_type::scratch_view;
+  using view_type_d  = Kokkos::View<double, mem_space>;
+
+  const int scratch_elems = 8192;
+  const int scratch_bytes = scratch_view::shmem_size(scratch_elems);
+  const int num_teams     = 2;
+  const int team_size     = 128;
+
+  view_type_d reduction_out("reduction_out");
+
+  Kokkos::TeamPolicy<exec_space> policy(num_teams, team_size);
+  policy.set_scratch_size(0, Kokkos::PerTeam(scratch_bytes));
+
+  auto graph = Kokkos::Experimental::create_graph(
+      Kokkos::Experimental::get_device_handle(ex), [&](auto root) {
+        root.then_parallel_for(1, set_functor{count, 0})
+            .then_parallel_reduce("LargeScratchGraphReduce", policy,
+                                  functor_type{scratch_elems}, reduction_out);
+      });
+  graph.submit(ex);
+  ex.fence();
+
+  double result = 0;
+  Kokkos::deep_copy(result, reduction_out);
+  const double expected =
+      num_teams * scratch_elems * (scratch_elems + 1.0) / 2.0;
+  ASSERT_DOUBLE_EQ(result, expected);
+}
+
+}  // namespace Test
diff --git a/lib/kokkos/core/unit_test/cuda/TestCuda_InterOp_Graph.cpp b/lib/kokkos/core/unit_test/cuda/TestCuda_InterOp_Graph.cpp
index f9ecb31cb34..d3f96d4c85b 100644
--- a/lib/kokkos/core/unit_test/cuda/TestCuda_InterOp_Graph.cpp
+++ b/lib/kokkos/core/unit_test/cuda/TestCuda_InterOp_Graph.cpp
@@ -18,6 +18,11 @@ import kokkos.core;
 
 namespace {
 
+template <typename T>
+__global__ void increment_kernel(T* const data) {
+  ++data[0];
+}
+
 template <typename ViewType>
 struct Increment {
   ViewType data;
@@ -36,7 +41,7 @@ class TEST_CATEGORY_FIXTURE(GraphInterOp) : public ::testing::Test {
   using graph_t         = Kokkos::Experimental::Graph<execution_space>;
 
   void SetUp() override {
-    data = view_t(Kokkos::view_alloc(exec, "witness"));
+    data = view_t(Kokkos::view_alloc("witness"));
 
     graph = Kokkos::Experimental::create_graph(
         Kokkos::Experimental::get_device_handle(exec), [&](const auto& root) {
@@ -51,28 +56,28 @@ class TEST_CATEGORY_FIXTURE(GraphInterOp) : public ::testing::Test {
 };
 
 // This test checks the promises of Kokkos::Graph against its
-// underlying Cuda native objects.
-TEST_F(TEST_CATEGORY_FIXTURE(GraphInterOp), promises_on_native_objects) {
+// underlying CUDA graph objects.
+TEST_F(TEST_CATEGORY_FIXTURE(GraphInterOp), promises_on_cuda_objects) {
   // Before instantiation, the Cuda graph is valid, but the Cuda executable
   // graph is still null.
-  cudaGraph_t cuda_graph = graph->native_graph();
+  cudaGraph_t cuda_graph = graph->cuda_graph();
 
   ASSERT_NE(cuda_graph, nullptr);
-  ASSERT_EQ(graph->native_graph_exec(), nullptr);
+  ASSERT_EQ(graph->cuda_graph_exec(), nullptr);
 
-  // After instantiation, both native objects are valid.
+  // After instantiation, both CUDA objects are valid.
   graph->instantiate();
 
-  cudaGraphExec_t cuda_graph_exec = graph->native_graph_exec();
+  cudaGraphExec_t cuda_graph_exec = graph->cuda_graph_exec();
 
-  ASSERT_EQ(graph->native_graph(), cuda_graph);
+  ASSERT_EQ(graph->cuda_graph(), cuda_graph);
   ASSERT_NE(cuda_graph_exec, nullptr);
 
   // Submission should not affect the underlying objects.
   graph->submit();
 
-  ASSERT_EQ(graph->native_graph(), cuda_graph);
-  ASSERT_EQ(graph->native_graph_exec(), cuda_graph_exec);
+  ASSERT_EQ(graph->cuda_graph(), cuda_graph);
+  ASSERT_EQ(graph->cuda_graph_exec(), cuda_graph_exec);
 }
 
 // Count the number of nodes. This is useful to ensure no spurious
@@ -83,12 +88,12 @@ TEST_F(TEST_CATEGORY_FIXTURE(GraphInterOp), count_nodes) {
   size_t num_nodes;
 
   KOKKOS_IMPL_CUDA_SAFE_CALL(
-      cudaGraphGetNodes(graph->native_graph(), nullptr, &num_nodes));
+      cudaGraphGetNodes(graph->cuda_graph(), nullptr, &num_nodes));
 
   ASSERT_EQ(num_nodes, 2u);
 }
 
-// Use native Cuda graph to generate a DOT representation.
+// Use CUDA graph to generate a DOT representation.
 TEST_F(TEST_CATEGORY_FIXTURE(GraphInterOp), debug_dot_print) {
   graph->instantiate();
 
@@ -96,7 +101,7 @@ TEST_F(TEST_CATEGORY_FIXTURE(GraphInterOp), debug_dot_print) {
 
   // Convert path to string then to const char * to make it work on Windows.
   KOKKOS_IMPL_CUDA_SAFE_CALL(
-      cudaGraphDebugDotPrint(graph->native_graph(), dot.string().c_str(),
+      cudaGraphDebugDotPrint(graph->cuda_graph(), dot.string().c_str(),
                              cudaGraphDebugDotFlagsVerbose));
 
   ASSERT_TRUE(std::filesystem::exists(dot));
@@ -122,33 +127,92 @@ TEST_F(TEST_CATEGORY_FIXTURE(GraphInterOp), instantiation_flags) {
   GTEST_SKIP() << "Graph instantiation flag inspection requires Cuda 12.";
 #else
   graph->instantiate();
-  unsigned long long flags =
-      Kokkos::Experimental::finite_max_v<unsigned long long>;
+  unsigned long long flags = Kokkos::finite_max_v<unsigned long long>;
   KOKKOS_IMPL_CUDA_SAFE_CALL(
-      cudaGraphExecGetFlags(graph->native_graph_exec(), &flags));
+      cudaGraphExecGetFlags(graph->cuda_graph_exec(), &flags));
 
   ASSERT_EQ(flags, 0u);
 #endif
 }
 
 // Build a Kokkos::Graph from an existing cudaGraph_t.
-TEST_F(TEST_CATEGORY_FIXTURE(GraphInterOp), construct_from_native) {
-  cudaGraph_t native_graph = nullptr;
-  KOKKOS_IMPL_CUDA_SAFE_CALL(cudaGraphCreate(&native_graph, 0));
+TEST_F(TEST_CATEGORY_FIXTURE(GraphInterOp), construct_from_cuda_graph) {
+  cudaGraph_t cuda_graph = nullptr;
+  KOKKOS_IMPL_CUDA_SAFE_CALL(cudaGraphCreate(&cuda_graph, 0));
 
-  Kokkos::Experimental::Graph graph_from_native(
-      Kokkos::Experimental::get_device_handle(this->exec), native_graph);
+  Kokkos::Experimental::Graph graph_from_cuda_graph(
+      Kokkos::Experimental::get_device_handle(this->exec), cuda_graph);
 
-  ASSERT_EQ(native_graph, graph_from_native.native_graph());
+  ASSERT_EQ(cuda_graph, graph_from_cuda_graph.cuda_graph());
 
-  graph_from_native.root_node().then_parallel_for(1, Increment<view_t>{data});
+  graph_from_cuda_graph.root_node().then_parallel_for(1,
+                                                      Increment<view_t>{data});
 
-  graph_from_native.submit(this->exec);
+  graph_from_cuda_graph.submit(this->exec);
 
   this->exec.fence();
 
   ASSERT_EQ(data(), 1);
 }
+
+// Retrieve the underlying CUDA node.
+TEST_F(TEST_CATEGORY_FIXTURE(GraphInterOp), interact_with_cuda_node) {
+  graph_t increment{Kokkos::Experimental::get_device_handle(this->exec)};
+
+  auto node_tpf =
+      increment.root_node().then_parallel_for(1, Increment<view_t>{data});
+
+  auto node_cap = node_tpf.cuda_capture(
+      this->exec, [data_ = data](const Kokkos::Cuda& exec_) {
+        increment_kernel<<<1, 1, 0, exec_.cuda_stream()>>>(data_.data());
+      });
+
+  testing::StaticAssertTypeEq<decltype(node_tpf.cuda_node()),
+                              cudaGraphNode_t>();
+  testing::StaticAssertTypeEq<decltype(node_cap.cuda_node()),
+                              cudaGraphNode_t>();
+
+  cudaGraphNode_t cuda_node_tpf = node_tpf.cuda_node();
+  cudaGraphNode_t cuda_node_cap = node_cap.cuda_node();
+
+  cudaGraphNodeType node_type;
+
+  KOKKOS_IMPL_CUDA_SAFE_CALL(cudaGraphNodeGetType(cuda_node_tpf, &node_type));
+  ASSERT_EQ(node_type, cudaGraphNodeTypeKernel);
+
+  KOKKOS_IMPL_CUDA_SAFE_CALL(cudaGraphNodeGetType(cuda_node_cap, &node_type));
+  ASSERT_EQ(node_type, cudaGraphNodeTypeGraph);
+
+  cudaGraph_t capture_graph;
+  KOKKOS_IMPL_CUDA_SAFE_CALL(
+      cudaGraphChildGraphNodeGetGraph(cuda_node_cap, &capture_graph));
+  size_t capture_num_nodes;
+  KOKKOS_IMPL_CUDA_SAFE_CALL(
+      cudaGraphGetNodes(capture_graph, nullptr, &capture_num_nodes));
+  ASSERT_EQ(capture_num_nodes, 1);
+
+  ASSERT_EQ(data(), 0);
+  increment.submit(this->exec);
+  this->exec.fence();
+  ASSERT_EQ(data(), 2);
+
+// cudaGraphNodeSetEnabled was introduced in CUDA 11.6.
+#if CUDA_VERSION >= 11060
+  KOKKOS_IMPL_CUDA_SAFE_CALL(cudaGraphNodeSetEnabled(
+      increment.cuda_graph_exec(), cuda_node_tpf, false));
+
+  increment.submit(this->exec);
+  this->exec.fence();
+  ASSERT_EQ(data(), 3);
+
+  KOKKOS_IMPL_CUDA_SAFE_CALL(cudaGraphNodeSetEnabled(
+      increment.cuda_graph_exec(), cuda_node_tpf, true));
+
+  increment.submit(this->exec);
+  this->exec.fence();
+  ASSERT_EQ(data(), 5);
+#endif
+}
 // NOLINTEND(bugprone-unchecked-optional-access)
 
 }  // namespace
diff --git a/lib/kokkos/core/unit_test/cuda/TestCuda_InterOp_GraphMultiGPU.cpp b/lib/kokkos/core/unit_test/cuda/TestCuda_InterOp_GraphMultiGPU.cpp
index e3b257166ad..b1e8a13062a 100644
--- a/lib/kokkos/core/unit_test/cuda/TestCuda_InterOp_GraphMultiGPU.cpp
+++ b/lib/kokkos/core/unit_test/cuda/TestCuda_InterOp_GraphMultiGPU.cpp
@@ -103,4 +103,53 @@ TEST_F(TEST_CATEGORY_FIXTURE(multi_gpu), then) {
   }
 }
 
+// FIXME Copy/pasted from TestGraph.hpp.
+template <typename ViewType, size_t Count>
+struct SizedFunctor {
+ public:
+  static constexpr size_t count = Count;
+
+  ViewType data;
+
+  SizedFunctor(ViewType data_) : data(std::move(data_)) {}
+
+  KOKKOS_FUNCTION void operator()() const { ++data(); }
+
+ private:
+  std::byte unused[count] = {};
+};
+
+// Create a graph with a then node on the first device that is not the default
+// device. It should exercise the global launch mechanism.
+TEST_F(TEST_CATEGORY_FIXTURE(multi_gpu),
+       then_force_global_launch_on_non_default_device) {
+  using view_t = Kokkos::View<int, Kokkos::CudaSpace>;
+  using functor_t =
+      SizedFunctor<view_t, Kokkos::Impl::CudaTraits::ConstantMemoryUsage + 1>;
+
+  const auto exec_it = std::ranges::find_if(
+      this->execs, [default_device_id = Kokkos::Cuda().cuda_device()](
+                       const Kokkos::Cuda& exec) {
+        return exec.cuda_device() != default_device_id;
+      });
+  ASSERT_NE(exec_it, std::cend(this->execs));
+
+  const view_t data(Kokkos::view_alloc(
+      "data on device " + std::to_string(exec_it->cuda_device()), *exec_it));
+
+  const auto device_handle = Kokkos::Experimental::get_device_handle(*exec_it);
+
+  const auto graph = Kokkos::Experimental::create_graph(
+      device_handle, [&](const auto& root) { root.then(functor_t(data)); });
+
+  graph.submit(*exec_it);
+
+  int value = 0;
+
+  Kokkos::deep_copy(*exec_it, value, data);
+  exec_it->fence();
+
+  ASSERT_EQ(value, 1);
+}
+
 }  // namespace
diff --git a/lib/kokkos/core/unit_test/cuda/TestCuda_LargeScratch.cpp b/lib/kokkos/core/unit_test/cuda/TestCuda_LargeScratch.cpp
new file mode 100644
index 00000000000..9151e2ea416
--- /dev/null
+++ b/lib/kokkos/core/unit_test/cuda/TestCuda_LargeScratch.cpp
@@ -0,0 +1,111 @@
+// SPDX-License-Identifier: Apache-2.0 WITH LLVM-exception
+// SPDX-FileCopyrightText: Copyright Contributors to the Kokkos project
+
+#include <Kokkos_Core.hpp>
+#include <gtest/gtest.h>
+#include <TestCuda_Category.hpp>
+#include <TestLargeScratchFunctors.hpp>
+
+// These tests exercise the dynamic shared memory opt-in
+// (cudaFuncAttributeMaxDynamicSharedMemorySize) which is CUDA-specific.
+
+namespace Test {
+
+TEST(TEST_CATEGORY, large_scratch_parallel_for) {
+#if defined(KOKKOS_ARCH_MAXWELL) || defined(KOKKOS_ARCH_PASCAL)
+  GTEST_SKIP() << "Per-block dynamic shared memory >48 KiB is not supported on "
+                  "Maxwell or Pascal";
+#endif
+  using exec_space   = TEST_EXECSPACE;
+  using mem_space    = typename exec_space::memory_space;
+  using functor_type = LargeScratchForFunctor<exec_space>;
+  using scratch_view = typename functor_type::scratch_view;
+
+  const int scratch_elems = 8192;  // 8192 doubles = 64 KiB
+  const int scratch_bytes = scratch_view::shmem_size(scratch_elems);
+  const int num_teams     = 2;
+  const int team_size     = 128;
+
+  Kokkos::View<double*, mem_space> result("result", num_teams);
+
+  Kokkos::TeamPolicy<exec_space> policy(num_teams, team_size);
+  policy.set_scratch_size(0, Kokkos::PerTeam(scratch_bytes));
+
+  Kokkos::parallel_for("LargeScratchFor", policy,
+                       functor_type{result, scratch_elems});
+  Kokkos::fence();
+
+  auto result_h =
+      Kokkos::create_mirror_view_and_copy(Kokkos::HostSpace{}, result);
+  const double expected = scratch_elems * (scratch_elems + 1.0) / 2.0;
+  for (int i = 0; i < num_teams; ++i) {
+    ASSERT_DOUBLE_EQ(result_h(i), expected);
+  }
+}
+
+TEST(TEST_CATEGORY, large_scratch_parallel_reduce) {
+#if defined(KOKKOS_ARCH_MAXWELL) || defined(KOKKOS_ARCH_PASCAL)
+  GTEST_SKIP() << "Per-block dynamic shared memory >48 KiB is not supported on "
+                  "Maxwell or Pascal";
+#endif
+  using exec_space   = TEST_EXECSPACE;
+  using functor_type = LargeScratchReduceFunctor<exec_space>;
+  using scratch_view = typename functor_type::scratch_view;
+
+  const int scratch_elems = 8192;
+  const int scratch_bytes = scratch_view::shmem_size(scratch_elems);
+  const int num_teams     = 2;
+  const int team_size     = 128;
+
+  Kokkos::TeamPolicy<exec_space> policy(num_teams, team_size);
+  policy.set_scratch_size(0, Kokkos::PerTeam(scratch_bytes));
+
+  double result = 0;
+  Kokkos::parallel_reduce("LargeScratchReduce", policy,
+                          functor_type{scratch_elems}, result);
+
+  const double expected =
+      num_teams * scratch_elems * (scratch_elems + 1.0) / 2.0;
+  ASSERT_DOUBLE_EQ(result, expected);
+}
+
+// Verify that the configure_max_dynamic_shmem caching logic correctly
+// handles progressively increasing scratch sizes (32 -> 48 -> 64 -> 80 KiB).
+TEST(TEST_CATEGORY, large_scratch_progressive_increase) {
+#if defined(KOKKOS_ARCH_MAXWELL) || defined(KOKKOS_ARCH_PASCAL)
+  GTEST_SKIP() << "Per-block dynamic shared memory >48 KiB is not supported on "
+                  "Maxwell or Pascal";
+#endif
+  using exec_space   = TEST_EXECSPACE;
+  using mem_space    = typename exec_space::memory_space;
+  using functor_type = LargeScratchForFunctor<exec_space>;
+  using scratch_view = typename functor_type::scratch_view;
+
+  const int num_teams = 2;
+  const int team_size = 128;
+
+  for (auto scratch_kib : {32ul, 48ul, 64ul, 80ul}) {
+    const int scratch_elems =
+        static_cast<int>(scratch_kib * 1024 / sizeof(double));
+    const int scratch_bytes = scratch_view::shmem_size(scratch_elems);
+
+    Kokkos::View<double*, mem_space> result("result", num_teams);
+
+    Kokkos::TeamPolicy<exec_space> policy(num_teams, team_size);
+    policy.set_scratch_size(0, Kokkos::PerTeam(scratch_bytes));
+
+    Kokkos::parallel_for("ProgressiveScratch", policy,
+                         functor_type{result, scratch_elems});
+    Kokkos::fence();
+
+    auto result_h =
+        Kokkos::create_mirror_view_and_copy(Kokkos::HostSpace{}, result);
+    const double expected = scratch_elems * (scratch_elems + 1.0) / 2.0;
+    for (int i = 0; i < num_teams; ++i) {
+      ASSERT_DOUBLE_EQ(result_h(i), expected)
+          << "Failed at scratch_kib=" << scratch_kib;
+    }
+  }
+}
+
+}  // namespace Test
diff --git a/lib/kokkos/core/unit_test/cuda/TestCuda_Spaces.cpp b/lib/kokkos/core/unit_test/cuda/TestCuda_Spaces.cpp
index 2fa919c9ef7..ad87a508980 100644
--- a/lib/kokkos/core/unit_test/cuda/TestCuda_Spaces.cpp
+++ b/lib/kokkos/core/unit_test/cuda/TestCuda_Spaces.cpp
@@ -163,43 +163,50 @@ TEST(cuda, space_access) {
   static_assert(
       std::is_same_v<Kokkos::Impl::HostMirror<Kokkos::CudaSpace>::Space,
                      Kokkos::HostSpace>);
+  static_assert(
+      std::is_same_v<Kokkos::Impl::HostMirror<Kokkos::CudaSpace>::device_type,
+                     Kokkos::Device<Kokkos::DefaultHostExecutionSpace,
+                                    Kokkos::HostSpace>>);
 #else
+  // Memory space stays the same as host can access CudaSpace
   static_assert(
       std::is_same_v<Kokkos::Impl::HostMirror<Kokkos::CudaSpace>::Space,
-                     Kokkos::Device<Kokkos::HostSpace::execution_space,
+                     Kokkos::CudaSpace>);
+  static_assert(
+      std::is_same_v<Kokkos::Impl::HostMirror<Kokkos::CudaSpace>::device_type,
+                     Kokkos::Device<Kokkos::DefaultHostExecutionSpace,
                                     Kokkos::CudaSpace>>);
 #endif
 
   static_assert(
       std::is_same_v<Kokkos::Impl::HostMirror<Kokkos::CudaUVMSpace>::Space,
-                     Kokkos::Device<Kokkos::HostSpace::execution_space,
-                                    Kokkos::CudaUVMSpace>>);
+                     Kokkos::CudaUVMSpace>);
+  static_assert(std::is_same_v<
+                Kokkos::Impl::HostMirror<Kokkos::CudaUVMSpace>::device_type,
+                Kokkos::Device<Kokkos::DefaultHostExecutionSpace,
+                               Kokkos::CudaUVMSpace>>);
 
   static_assert(std::is_same_v<
                 Kokkos::Impl::HostMirror<Kokkos::CudaHostPinnedSpace>::Space,
                 Kokkos::CudaHostPinnedSpace>);
-
-  static_assert(
-      std::is_same_v<Kokkos::Device<Kokkos::HostSpace::execution_space,
-                                    Kokkos::CudaUVMSpace>,
-                     Kokkos::Device<Kokkos::HostSpace::execution_space,
-                                    Kokkos::CudaUVMSpace>>);
-
   static_assert(
-      Kokkos::SpaceAccessibility<Kokkos::Impl::HostMirror<Kokkos::Cuda>::Space,
-                                 Kokkos::HostSpace>::accessible);
+      std::is_same_v<
+          Kokkos::Impl::HostMirror<Kokkos::CudaHostPinnedSpace>::device_type,
+          Kokkos::Device<Kokkos::DefaultHostExecutionSpace,
+                         Kokkos::CudaHostPinnedSpace>>);
 
   static_assert(Kokkos::SpaceAccessibility<
-                Kokkos::Impl::HostMirror<Kokkos::CudaSpace>::Space,
+                Kokkos::Impl::HostMirror<Kokkos::CudaSpace>::device_type,
                 Kokkos::HostSpace>::accessible);
 
   static_assert(Kokkos::SpaceAccessibility<
-                Kokkos::Impl::HostMirror<Kokkos::CudaUVMSpace>::Space,
+                Kokkos::Impl::HostMirror<Kokkos::CudaUVMSpace>::device_type,
                 Kokkos::HostSpace>::accessible);
 
-  static_assert(Kokkos::SpaceAccessibility<
-                Kokkos::Impl::HostMirror<Kokkos::CudaHostPinnedSpace>::Space,
-                Kokkos::HostSpace>::accessible);
+  static_assert(
+      Kokkos::SpaceAccessibility<
+          Kokkos::Impl::HostMirror<Kokkos::CudaHostPinnedSpace>::device_type,
+          Kokkos::HostSpace>::accessible);
 }
 
 TEST(cuda, uvm) {
diff --git a/lib/kokkos/core/unit_test/cuda/TestCuda_TeamScratchStreams.cpp b/lib/kokkos/core/unit_test/cuda/TestCuda_TeamScratchStreams.cpp
index b8f6ba53e28..473187c205a 100644
--- a/lib/kokkos/core/unit_test/cuda/TestCuda_TeamScratchStreams.cpp
+++ b/lib/kokkos/core/unit_test/cuda/TestCuda_TeamScratchStreams.cpp
@@ -96,7 +96,7 @@ void cuda_stream_scratch_test(
 }  // namespace Impl
 
 TEST(cuda, team_scratch_1_streams) {
-  int N      = 1000000;
+  int N      = 10000;
   int T      = 10;
   int M_base = 150;
 
diff --git a/lib/kokkos/core/unit_test/default/TestDefaultDeviceType.cpp b/lib/kokkos/core/unit_test/default/TestDefaultDeviceType.cpp
index e0df3605573..e402edc26c8 100644
--- a/lib/kokkos/core/unit_test/default/TestDefaultDeviceType.cpp
+++ b/lib/kokkos/core/unit_test/default/TestDefaultDeviceType.cpp
@@ -19,19 +19,19 @@ import kokkos.core_impl;
 namespace Test {
 
 TEST(TEST_CATEGORY, host_space_access) {
-  using host_exec_space = Kokkos::HostSpace::execution_space;
-  using device_space    = Kokkos::Device<host_exec_space, Kokkos::HostSpace>;
-  using mirror_space =
-      Kokkos::Impl::HostMirror<Kokkos::DefaultExecutionSpace>::Space;
+  using host_exec_space    = Kokkos::HostSpace::execution_space;
+  using host_device        = Kokkos::Device<host_exec_space, Kokkos::HostSpace>;
+  using host_mirror_device = Kokkos::Impl::HostMirror<
+      typename Kokkos::DefaultExecutionSpace::memory_space>::device_type;
 
   static_assert(Kokkos::SpaceAccessibility<host_exec_space,
                                            Kokkos::HostSpace>::accessible);
 
   static_assert(
-      Kokkos::SpaceAccessibility<device_space, Kokkos::HostSpace>::accessible);
+      Kokkos::SpaceAccessibility<host_device, Kokkos::HostSpace>::accessible);
 
-  static_assert(
-      Kokkos::SpaceAccessibility<mirror_space, Kokkos::HostSpace>::accessible);
+  static_assert(Kokkos::SpaceAccessibility<host_mirror_device,
+                                           Kokkos::HostSpace>::accessible);
 }
 
 }  // namespace Test
diff --git a/lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeResize.cpp b/lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeResize.cpp
index e4e03a78fed..c8624a4885e 100644
--- a/lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeResize.cpp
+++ b/lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeResize.cpp
@@ -9,8 +9,13 @@ namespace Test {
 TEST(kokkosresize, host_space_access) {
   // Test with the default device type.
   using TestViewResize::testResize;
-  using device_type = Kokkos::View<int *>::device_type;
+  using device_type = Kokkos::View<int*>::device_type;
   testResize<device_type>();
 }
 
+TEST(kokkosresize, view_ctor_prop) {
+  using device_type = Kokkos::View<int*>::device_type;
+  TestViewResize::testCopyViewsOverloads<device_type>();
+}
+
 }  // namespace Test
diff --git a/lib/kokkos/core/unit_test/default/TestDefaultInstanceFencesOnFinalize.cpp b/lib/kokkos/core/unit_test/default/TestDefaultInstanceFencesOnFinalize.cpp
new file mode 100644
index 00000000000..5941e83f33d
--- /dev/null
+++ b/lib/kokkos/core/unit_test/default/TestDefaultInstanceFencesOnFinalize.cpp
@@ -0,0 +1,49 @@
+// SPDX-License-Identifier: Apache-2.0 WITH LLVM-exception
+// SPDX-FileCopyrightText: Copyright Contributors to the Kokkos project
+
+#include <Kokkos_Macros.hpp>
+#ifdef KOKKOS_ENABLE_EXPERIMENTAL_CXX20_MODULES
+import kokkos.core;
+#else
+#include <Kokkos_Core.hpp>
+#endif
+
+#include <TestDefaultDeviceType_Category.hpp>
+#include "tools/include/ToolTestingUtilities.hpp"
+
+namespace Test {
+
+// Test whether the default instance fences on finalize.
+void test_default_instance_fences_on_finalize() {
+  Kokkos::Test::Tools::listen_tool_events(
+      Kokkos::Test::Tools::Config::DisableAll(),
+      Kokkos::Test::Tools::Config::EnableFences());
+
+  auto success = Kokkos::Test::Tools::validate_existence(
+      [&]() {
+        Kokkos::initialize();
+        {
+          const TEST_EXECSPACE exec{};
+
+          Kokkos::parallel_for(Kokkos::RangePolicy(exec, 0, 100),
+                               KOKKOS_LAMBDA(const int){});
+        }
+        Kokkos::finalize();
+      },
+      [&](Kokkos::Test::Tools::BeginFenceEvent event) {
+        return Kokkos::Test::Tools::MatchDiagnostic{
+            event.descriptor().find("fence on destruction") !=
+            std::string::npos};
+      });
+
+  ASSERT_TRUE(success);
+
+  Kokkos::Test::Tools::listen_tool_events(
+      Kokkos::Test::Tools::Config::DisableAll());
+}
+
+TEST(TEST_CATEGORY, default_instance_fences_on_finalize) {
+  test_default_instance_fences_on_finalize();
+}
+
+}  // namespace Test
diff --git a/lib/kokkos/core/unit_test/hip/TestHIP_AsyncLauncher.cpp b/lib/kokkos/core/unit_test/hip/TestHIP_AsyncLauncher.cpp
index 841f4cf748a..7eba8c768b3 100644
--- a/lib/kokkos/core/unit_test/hip/TestHIP_AsyncLauncher.cpp
+++ b/lib/kokkos/core/unit_test/hip/TestHIP_AsyncLauncher.cpp
@@ -44,7 +44,7 @@ TEST(hip, async_launcher) {
   instance->fence();
   size_t h_flag;
   KOKKOS_IMPL_HIP_SAFE_CALL(
-      hipMemcpy(&h_flag, flag, sizeof(size_t), hipMemcpyHostToDevice));
+      hipMemcpy(&h_flag, flag, sizeof(size_t), hipMemcpyDeviceToHost));
   ASSERT_EQ(h_flag, (nkernels * (nkernels - 1)) / 2);
   KOKKOS_IMPL_HIP_SAFE_CALL(hipFree(flag));
 }
diff --git a/lib/kokkos/core/unit_test/hip/TestHIP_InterOp_Graph.cpp b/lib/kokkos/core/unit_test/hip/TestHIP_InterOp_Graph.cpp
index 0bed8ef11dc..93670bf7fbe 100644
--- a/lib/kokkos/core/unit_test/hip/TestHIP_InterOp_Graph.cpp
+++ b/lib/kokkos/core/unit_test/hip/TestHIP_InterOp_Graph.cpp
@@ -27,32 +27,32 @@ struct Increment {
 };
 
 // This test checks the promises of Kokkos::Graph against its
-// underlying HIP native objects.
-TEST(TEST_CATEGORY, graph_promises_on_native_objects) {
+// underlying HIP graph objects.
+TEST(TEST_CATEGORY, graph_promises_on_hip_objects) {
   Kokkos::Experimental::Graph<Kokkos::HIP> graph{};
   // Before instantiation, the HIP graph is valid, but the HIP executable
   // graph is still null.
-  hipGraph_t hip_graph = graph.native_graph();
+  hipGraph_t hip_graph = graph.hip_graph();
 
   ASSERT_NE(hip_graph, nullptr);
-  ASSERT_EQ(graph.native_graph_exec(), nullptr);
+  ASSERT_EQ(graph.hip_graph_exec(), nullptr);
 
-  // After instantiation, both native objects are valid.
+  // After instantiation, both HIP objects are valid.
   graph.instantiate();
 
-  hipGraphExec_t hip_graph_exec = graph.native_graph_exec();
+  hipGraphExec_t hip_graph_exec = graph.hip_graph_exec();
 
-  ASSERT_EQ(graph.native_graph(), hip_graph);
+  ASSERT_EQ(graph.hip_graph(), hip_graph);
   ASSERT_NE(hip_graph_exec, nullptr);
 
   // Submission should not affect the underlying objects.
   graph.submit();
 
-  ASSERT_EQ(graph.native_graph(), hip_graph);
-  ASSERT_EQ(graph.native_graph_exec(), hip_graph_exec);
+  ASSERT_EQ(graph.hip_graph(), hip_graph);
+  ASSERT_EQ(graph.hip_graph_exec(), hip_graph_exec);
 }
 
-// Use native HIP graph to generate a DOT representation.
+// Use HIP graph to generate a DOT representation.
 TEST(TEST_CATEGORY, graph_instantiate_and_debug_dot_print) {
   using view_t = Kokkos::View<int, Kokkos::HIP>;
 
@@ -70,14 +70,14 @@ TEST(TEST_CATEGORY, graph_instantiate_and_debug_dot_print) {
   size_t num_nodes;
 
   KOKKOS_IMPL_HIP_SAFE_CALL(
-      hipGraphGetNodes(graph.native_graph(), nullptr, &num_nodes));
+      hipGraphGetNodes(graph.hip_graph(), nullptr, &num_nodes));
 
   ASSERT_EQ(num_nodes, 2u);
 
   const auto dot = std::filesystem::temp_directory_path() / "hip_graph.dot";
 
   KOKKOS_IMPL_HIP_SAFE_CALL(hipGraphDebugDotPrint(
-      graph.native_graph(), dot.c_str(), hipGraphDebugDotFlagsVerbose));
+      graph.hip_graph(), dot.c_str(), hipGraphDebugDotFlagsVerbose));
 
   ASSERT_TRUE(std::filesystem::exists(dot));
   ASSERT_GT(std::filesystem::file_size(dot), 0u);
@@ -97,28 +97,71 @@ TEST(TEST_CATEGORY, graph_instantiate_and_debug_dot_print) {
 }
 
 // Build a Kokkos::Graph from an existing hipGraph_t.
-TEST(TEST_CATEGORY, graph_construct_from_native) {
+TEST(TEST_CATEGORY, graph_construct_from_hip_graph) {
   using view_t = Kokkos::View<int, Kokkos::HIPManagedSpace>;
 
-  hipGraph_t native_graph = nullptr;
-  KOKKOS_IMPL_HIP_SAFE_CALL(hipGraphCreate(&native_graph, 0));
+  hipGraph_t hip_graph = nullptr;
+  KOKKOS_IMPL_HIP_SAFE_CALL(hipGraphCreate(&hip_graph, 0));
 
   const Kokkos::HIP exec{};
 
-  Kokkos::Experimental::Graph graph_from_native(
-      Kokkos::Experimental::get_device_handle(exec), native_graph);
+  Kokkos::Experimental::Graph graph_from_hip_graph(
+      Kokkos::Experimental::get_device_handle(exec), hip_graph);
 
-  ASSERT_EQ(native_graph, graph_from_native.native_graph());
+  ASSERT_EQ(hip_graph, graph_from_hip_graph.hip_graph());
 
   const view_t data(Kokkos::view_alloc(exec, "witness"));
 
-  graph_from_native.root_node().then_parallel_for(1, Increment<view_t>{data});
+  graph_from_hip_graph.root_node().then_parallel_for(1,
+                                                     Increment<view_t>{data});
 
-  graph_from_native.submit(exec);
+  graph_from_hip_graph.submit(exec);
 
   exec.fence();
 
   ASSERT_EQ(data(), 1);
 }
 
+// Retrieve the underlying HIP node.
+TEST(TEST_CATEGORY, interact_with_hip_node) {
+  using view_t = Kokkos::View<int, Kokkos::HIPManagedSpace>;
+
+  const Kokkos::HIP exec{};
+
+  view_t data(Kokkos::view_alloc(exec, "witness"));
+
+  Kokkos::Experimental::Graph graph{
+      Kokkos::Experimental::get_device_handle(exec)};
+
+  auto node = graph.root_node().then_parallel_for(1, Increment<view_t>{data});
+
+  static_assert(std::same_as<decltype(node.hip_node()), hipGraphNode_t>);
+
+  hipGraphNode_t hip_node = node.hip_node();
+
+  hipGraphNodeType node_type;
+  KOKKOS_IMPL_HIP_SAFE_CALL(hipGraphNodeGetType(hip_node, &node_type));
+
+  ASSERT_EQ(node_type, hipGraphNodeTypeKernel);
+
+  ASSERT_EQ(data(), 0);
+  graph.submit(exec);
+  exec.fence();
+  ASSERT_EQ(data(), 1);
+
+  KOKKOS_IMPL_HIP_SAFE_CALL(
+      hipGraphNodeSetEnabled(graph.hip_graph_exec(), hip_node, false));
+
+  graph.submit(exec);
+  exec.fence();
+  ASSERT_EQ(data(), 1);
+
+  KOKKOS_IMPL_HIP_SAFE_CALL(
+      hipGraphNodeSetEnabled(graph.hip_graph_exec(), hip_node, true));
+
+  graph.submit(exec);
+  exec.fence();
+  ASSERT_EQ(data(), 2);
+}
+
 }  // namespace
diff --git a/lib/kokkos/core/unit_test/hip/TestHIP_InterOp_GraphMultiGPU.cpp b/lib/kokkos/core/unit_test/hip/TestHIP_InterOp_GraphMultiGPU.cpp
new file mode 100644
index 00000000000..f3bafbf52eb
--- /dev/null
+++ b/lib/kokkos/core/unit_test/hip/TestHIP_InterOp_GraphMultiGPU.cpp
@@ -0,0 +1,99 @@
+// SPDX-License-Identifier: Apache-2.0 WITH LLVM-exception
+// SPDX-FileCopyrightText: Copyright Contributors to the Kokkos project
+
+#include "Kokkos_Core.hpp"
+#include "Kokkos_Graph.hpp"
+#include "impl/Kokkos_DeviceManagement.hpp"
+#include "TestHIP_Category.hpp"
+
+#include <algorithm>
+#include <vector>
+
+namespace {
+
+class TEST_CATEGORY_FIXTURE(multi_gpu) : public ::testing::Test {
+ public:
+  using graph_t = Kokkos::Experimental::Graph<Kokkos::HIP>;
+
+ public:
+  void SetUp() override {
+    KOKKOS_IMPL_HIP_SAFE_CALL(hipGetDeviceCount(&num_devices));
+
+    if (num_devices < 2)
+      GTEST_SKIP()
+          << "Skipping multi-gpu testing since current machine only has "
+          << num_devices << " GPU.";
+
+    execs.reserve(num_devices);
+
+    for (int idevice = 0; idevice < num_devices; ++idevice) {
+      KOKKOS_IMPL_HIP_SAFE_CALL(hipSetDevice(idevice));
+      hipStream_t stream = nullptr;
+      KOKKOS_IMPL_HIP_SAFE_CALL(hipStreamCreate(&stream));
+      execs.push_back(Kokkos::HIP(stream));
+    }
+  }
+
+  void TearDown() override {
+    while (!execs.empty()) {
+      const auto stream = execs.back().hip_stream();
+      execs.pop_back();
+      KOKKOS_IMPL_HIP_SAFE_CALL(hipStreamDestroy(stream));
+    }
+  }
+
+ protected:
+  int num_devices;
+  std::vector<Kokkos::HIP> execs;
+};
+
+// FIXME Copy/pasted from TestGraph.hpp.
+template <typename ViewType, size_t Count>
+struct SizedFunctor {
+ public:
+  static constexpr size_t count = Count;
+
+  ViewType data;
+
+  SizedFunctor(ViewType data_) : data(std::move(data_)) {}
+
+  KOKKOS_FUNCTION void operator()() const { ++data(); }
+
+ private:
+  std::byte unused[count] = {};
+};
+
+// Create a graph with a then node on the first device that is not the default
+// device. It should exercise the global launch mechanism.
+TEST_F(TEST_CATEGORY_FIXTURE(multi_gpu),
+       then_force_global_launch_on_non_default_device) {
+  using view_t = Kokkos::View<int, Kokkos::HIPSpace>;
+  using functor_t =
+      SizedFunctor<view_t, Kokkos::Impl::HIPTraits::ConstantMemoryUsage + 1>;
+
+  const auto exec_it = std::ranges::find_if(
+      this->execs, [default_device_id =
+                        Kokkos::HIP().hip_device()](const Kokkos::HIP& exec) {
+        return exec.hip_device() != default_device_id;
+      });
+  ASSERT_NE(exec_it, std::cend(this->execs));
+
+  const view_t data(Kokkos::view_alloc(
+      "data on device " + std::to_string(exec_it->hip_device()), *exec_it));
+
+  const auto device_handle = Kokkos::Experimental::get_device_handle(*exec_it);
+
+  const auto graph = Kokkos::Experimental::create_graph(
+      device_handle, [&](const auto& root) { root.then(functor_t(data)); });
+
+  graph.submit(*exec_it);
+
+  int value = 0;
+
+  Kokkos::deep_copy(*exec_it, value, data);
+  exec_it->fence();
+
+  ASSERT_EQ(value, 1);
+}
+
+}  // namespace
diff --git a/lib/kokkos/core/unit_test/hip/TestHIP_Spaces.cpp b/lib/kokkos/core/unit_test/hip/TestHIP_Spaces.cpp
index 95c9d6f0692..f11e8c065a1 100644
--- a/lib/kokkos/core/unit_test/hip/TestHIP_Spaces.cpp
+++ b/lib/kokkos/core/unit_test/hip/TestHIP_Spaces.cpp
@@ -166,36 +166,49 @@ TEST(hip, space_access) {
   static_assert(
       std::is_same_v<Kokkos::Impl::HostMirror<Kokkos::HIPSpace>::Space,
                      Kokkos::HostSpace>);
+  static_assert(
+      std::is_same_v<Kokkos::Impl::HostMirror<Kokkos::HIPSpace>::device_type,
+                     Kokkos::Device<Kokkos::DefaultHostExecutionSpace,
+                                    Kokkos::HostSpace>>);
 #else
+  // Memory space stays the same as host can access HIPSpace
   static_assert(
       std::is_same_v<Kokkos::Impl::HostMirror<Kokkos::HIPSpace>::Space,
-                     Kokkos::Device<Kokkos::HostSpace::execution_space,
-                                    Kokkos::HIPSpace>>);
+                     Kokkos::HIPSpace>);
+  static_assert(
+      std::is_same_v<
+          Kokkos::Impl::HostMirror<Kokkos::HIPSpace>::device_type,
+          Kokkos::Device<Kokkos::DefaultHostExecutionSpace, Kokkos::HIPSpace>>);
 #endif
 
-  static_assert(std::is_same_v<
-                Kokkos::Impl::HostMirror<Kokkos::HIPHostPinnedSpace>::Space,
-                Kokkos::HIPHostPinnedSpace>);
-
   static_assert(
       std::is_same_v<Kokkos::Impl::HostMirror<Kokkos::HIPManagedSpace>::Space,
-                     Kokkos::Device<Kokkos::HostSpace::execution_space,
-                                    Kokkos::HIPManagedSpace>>);
+                     Kokkos::HIPManagedSpace>);
+  static_assert(std::is_same_v<
+                Kokkos::Impl::HostMirror<Kokkos::HIPManagedSpace>::device_type,
+                Kokkos::Device<Kokkos::HostSpace::execution_space,
+                               Kokkos::HIPManagedSpace>>);
 
+  static_assert(std::is_same_v<
+                Kokkos::Impl::HostMirror<Kokkos::HIPHostPinnedSpace>::Space,
+                Kokkos::HIPHostPinnedSpace>);
   static_assert(
-      Kokkos::SpaceAccessibility<Kokkos::Impl::HostMirror<Kokkos::HIP>::Space,
-                                 Kokkos::HostSpace>::accessible);
+      std::is_same_v<
+          Kokkos::Impl::HostMirror<Kokkos::HIPHostPinnedSpace>::device_type,
+          Kokkos::Device<Kokkos::HostSpace::execution_space,
+                         Kokkos::HIPHostPinnedSpace>>);
 
   static_assert(Kokkos::SpaceAccessibility<
-                Kokkos::Impl::HostMirror<Kokkos::HIPSpace>::Space,
+                Kokkos::Impl::HostMirror<Kokkos::HIPSpace>::device_type,
                 Kokkos::HostSpace>::accessible);
 
-  static_assert(Kokkos::SpaceAccessibility<
-                Kokkos::Impl::HostMirror<Kokkos::HIPHostPinnedSpace>::Space,
-                Kokkos::HostSpace>::accessible);
+  static_assert(
+      Kokkos::SpaceAccessibility<
+          Kokkos::Impl::HostMirror<Kokkos::HIPHostPinnedSpace>::device_type,
+          Kokkos::HostSpace>::accessible);
 
   static_assert(Kokkos::SpaceAccessibility<
-                Kokkos::Impl::HostMirror<Kokkos::HIPManagedSpace>::Space,
+                Kokkos::Impl::HostMirror<Kokkos::HIPManagedSpace>::device_type,
                 Kokkos::HostSpace>::accessible);
 }
 
diff --git a/lib/kokkos/core/unit_test/hip/TestHIP_TeamScratchStreams.cpp b/lib/kokkos/core/unit_test/hip/TestHIP_TeamScratchStreams.cpp
index d3181a4c0ab..2a23d9f6702 100644
--- a/lib/kokkos/core/unit_test/hip/TestHIP_TeamScratchStreams.cpp
+++ b/lib/kokkos/core/unit_test/hip/TestHIP_TeamScratchStreams.cpp
@@ -95,7 +95,7 @@ void hip_stream_scratch_test(int N, int T, int M_base,
 }  // namespace Impl
 
 TEST(hip, team_scratch_1_streams) {
-  int N      = 1000000;
+  int N      = 10000;
   int T      = 10;
   int M_base = 150;
 
diff --git a/lib/kokkos/core/unit_test/incremental/Test10_HierarchicalBasics.hpp b/lib/kokkos/core/unit_test/incremental/Test10_HierarchicalBasics.hpp
index 79c9cd45a69..22eae0531ab 100644
--- a/lib/kokkos/core/unit_test/incremental/Test10_HierarchicalBasics.hpp
+++ b/lib/kokkos/core/unit_test/incremental/Test10_HierarchicalBasics.hpp
@@ -48,7 +48,7 @@ struct HierarchicalBasics {
           }
         });
     Kokkos::fence();
-    auto h_v = Kokkos::create_mirror_view_and_copy(Kokkos::HostSpace(), v);
+    auto h_v = Kokkos::create_mirror_view_and_copy(v);
 
     int check = 0;
     int ref   = nP * nT;
diff --git a/lib/kokkos/core/unit_test/incremental/Test11a_ParallelFor_TeamThreadRange.hpp b/lib/kokkos/core/unit_test/incremental/Test11a_ParallelFor_TeamThreadRange.hpp
index c14055139f4..96e42365013 100644
--- a/lib/kokkos/core/unit_test/incremental/Test11a_ParallelFor_TeamThreadRange.hpp
+++ b/lib/kokkos/core/unit_test/incremental/Test11a_ParallelFor_TeamThreadRange.hpp
@@ -43,7 +43,7 @@ struct Hierarchical_ForLoop_A {
         });
 
     Kokkos::fence();
-    auto v_H = Kokkos::create_mirror_view_and_copy(Kokkos::HostSpace(), v);
+    auto v_H = Kokkos::create_mirror_view_and_copy(v);
 
     long long int check   = 0;
     const long long int s = static_cast<long long int>(sY) * sX;
diff --git a/lib/kokkos/core/unit_test/incremental/Test11b_ParallelFor_TeamVectorRange.hpp b/lib/kokkos/core/unit_test/incremental/Test11b_ParallelFor_TeamVectorRange.hpp
index 4bcd5974d85..06872fbe4d4 100644
--- a/lib/kokkos/core/unit_test/incremental/Test11b_ParallelFor_TeamVectorRange.hpp
+++ b/lib/kokkos/core/unit_test/incremental/Test11b_ParallelFor_TeamVectorRange.hpp
@@ -43,7 +43,7 @@ struct Hierarchical_ForLoop_B {
         });
 
     Kokkos::fence();
-    auto v_H = Kokkos::create_mirror_view_and_copy(Kokkos::HostSpace(), v);
+    auto v_H = Kokkos::create_mirror_view_and_copy(v);
 
     long long int check   = 0;
     const long long int s = static_cast<long long int>(sY) * sX;
diff --git a/lib/kokkos/core/unit_test/incremental/Test11c_ParallelFor_ThreadVectorRange.hpp b/lib/kokkos/core/unit_test/incremental/Test11c_ParallelFor_ThreadVectorRange.hpp
index 87c294f734d..e6ac7d7c00f 100644
--- a/lib/kokkos/core/unit_test/incremental/Test11c_ParallelFor_ThreadVectorRange.hpp
+++ b/lib/kokkos/core/unit_test/incremental/Test11c_ParallelFor_ThreadVectorRange.hpp
@@ -48,7 +48,7 @@ struct Hierarchical_ForLoop_C {
         });
 
     Kokkos::fence();
-    auto v_H = Kokkos::create_mirror_view_and_copy(Kokkos::HostSpace(), v);
+    auto v_H = Kokkos::create_mirror_view_and_copy(v);
 
     size_t check   = 0;
     const size_t s = static_cast<size_t>(sX) * sY * sZ;
diff --git a/lib/kokkos/core/unit_test/incremental/Test12a_ThreadScratch.hpp b/lib/kokkos/core/unit_test/incremental/Test12a_ThreadScratch.hpp
index f1f75c2c5d8..adc81b4ac20 100644
--- a/lib/kokkos/core/unit_test/incremental/Test12a_ThreadScratch.hpp
+++ b/lib/kokkos/core/unit_test/incremental/Test12a_ThreadScratch.hpp
@@ -77,7 +77,7 @@ struct ThreadScratch {
         *this);
 
     Kokkos::fence();
-    auto v_H = Kokkos::create_mirror_view_and_copy(Kokkos::HostSpace(), v);
+    auto v_H = Kokkos::create_mirror_view_and_copy(v);
 
     size_t check   = 0;
     const size_t s = static_cast<size_t>(pN) * sX * sY;
diff --git a/lib/kokkos/core/unit_test/incremental/Test12b_TeamScratch.hpp b/lib/kokkos/core/unit_test/incremental/Test12b_TeamScratch.hpp
index c9d32143f1e..e887a82e08e 100644
--- a/lib/kokkos/core/unit_test/incremental/Test12b_TeamScratch.hpp
+++ b/lib/kokkos/core/unit_test/incremental/Test12b_TeamScratch.hpp
@@ -68,7 +68,7 @@ struct TeamScratch {
         });
 
     Kokkos::fence();
-    auto v_H = Kokkos::create_mirror_view_and_copy(Kokkos::HostSpace(), v);
+    auto v_H = Kokkos::create_mirror_view_and_copy(v);
 
     size_t check   = 0;
     const size_t s = static_cast<size_t>(pN) * sX * sY;
diff --git a/lib/kokkos/core/unit_test/incremental/Test13a_ParallelRed_TeamThreadRange.hpp b/lib/kokkos/core/unit_test/incremental/Test13a_ParallelRed_TeamThreadRange.hpp
index f21dfd01852..9ff6e94e657 100644
--- a/lib/kokkos/core/unit_test/incremental/Test13a_ParallelRed_TeamThreadRange.hpp
+++ b/lib/kokkos/core/unit_test/incremental/Test13a_ParallelRed_TeamThreadRange.hpp
@@ -46,7 +46,7 @@ struct Hierarchical_Red_A {
         });
 
     Kokkos::fence();
-    auto v_H = Kokkos::create_mirror_view_and_copy(Kokkos::HostSpace(), v);
+    auto v_H = Kokkos::create_mirror_view_and_copy(v);
 
     SCALAR_TYPE check = 0;
     SCALAR_TYPE ref   = 0;
diff --git a/lib/kokkos/core/unit_test/incremental/Test13b_ParallelRed_TeamVectorRange.hpp b/lib/kokkos/core/unit_test/incremental/Test13b_ParallelRed_TeamVectorRange.hpp
index 2d604482318..f028e141a16 100644
--- a/lib/kokkos/core/unit_test/incremental/Test13b_ParallelRed_TeamVectorRange.hpp
+++ b/lib/kokkos/core/unit_test/incremental/Test13b_ParallelRed_TeamVectorRange.hpp
@@ -44,7 +44,7 @@ struct Hierarchical_Red_B {
         });
 
     Kokkos::fence();
-    auto v_H = Kokkos::create_mirror_view_and_copy(Kokkos::HostSpace(), v);
+    auto v_H = Kokkos::create_mirror_view_and_copy(v);
 
     SCALAR_TYPE check = 0;
     SCALAR_TYPE ref   = 0;
diff --git a/lib/kokkos/core/unit_test/incremental/Test13c_ParallelRed_ThreadVectorRange.hpp b/lib/kokkos/core/unit_test/incremental/Test13c_ParallelRed_ThreadVectorRange.hpp
index 183d8906ccb..865f4abd207 100644
--- a/lib/kokkos/core/unit_test/incremental/Test13c_ParallelRed_ThreadVectorRange.hpp
+++ b/lib/kokkos/core/unit_test/incremental/Test13c_ParallelRed_ThreadVectorRange.hpp
@@ -53,7 +53,7 @@ struct Hierarchical_Red_C {
         });
 
     Kokkos::fence();
-    auto v_H = Kokkos::create_mirror_view_and_copy(Kokkos::HostSpace(), v);
+    auto v_H = Kokkos::create_mirror_view_and_copy(v);
 
     SCALAR_TYPE check = 0;
     SCALAR_TYPE ref   = 0;
diff --git a/lib/kokkos/core/unit_test/incremental/Test16_ParallelScan.hpp b/lib/kokkos/core/unit_test/incremental/Test16_ParallelScan.hpp
index ecc29be1312..35c5dbe933e 100644
--- a/lib/kokkos/core/unit_test/incremental/Test16_ParallelScan.hpp
+++ b/lib/kokkos/core/unit_test/incremental/Test16_ParallelScan.hpp
@@ -85,8 +85,7 @@ struct TestScan {
                           FunctorType{d_data});
 
     // Copy back the data.
-    auto h_data =
-        Kokkos::create_mirror_view_and_copy(Kokkos::HostSpace(), d_data);
+    auto h_data = Kokkos::create_mirror_view_and_copy(d_data);
 
     // Check Correctness
     ASSERT_EQ(h_data(0), 0.0);
@@ -120,8 +119,7 @@ struct TestScanWithTotal {
                           FunctorType{d_data}, total);
 
     // Copy back the data.
-    auto h_data =
-        Kokkos::create_mirror_view_and_copy(Kokkos::HostSpace(), d_data);
+    auto h_data = Kokkos::create_mirror_view_and_copy(d_data);
 
     // Check Correctness
     ASSERT_EQ(h_data(0), 0.0);
diff --git a/lib/kokkos/core/unit_test/range_policy/TestRangePolicyExecutionTypes.hpp b/lib/kokkos/core/unit_test/range_policy/TestRangePolicyExecutionTypes.hpp
new file mode 100644
index 00000000000..542d7e1a02a
--- /dev/null
+++ b/lib/kokkos/core/unit_test/range_policy/TestRangePolicyExecutionTypes.hpp
@@ -0,0 +1,152 @@
+// SPDX-License-Identifier: Apache-2.0 WITH LLVM-exception
+// SPDX-FileCopyrightText: Copyright Contributors to the Kokkos project
+
+#include <Kokkos_Core.hpp>
+
+namespace Test {
+
+template <class Policy>
+KOKKOS_INLINE_FUNCTION int check_runtime_inputs(
+    Policy& p, const typename Policy::index_type expected_begin,
+    const typename Policy::index_type expected_end,
+    const typename Policy::index_type chunk_size = 1) {
+  int nerrs = 0;
+
+  if (p.begin() != expected_begin) ++nerrs;
+  if (p.end() != expected_end) ++nerrs;
+
+  auto p2 = p.set_chunk_size(chunk_size);
+  if (p2.chunk_size() != chunk_size) ++nerrs;
+
+  return nerrs;
+}
+
+void test_self_similar_range_policy_runtime() {
+  using IndexType = typename Kokkos::DefaultExecutionSpace::size_type;
+
+  IndexType beg        = 5;
+  IndexType end        = 15;
+  IndexType chunk_size = 10;
+
+  auto p_execspace =
+      Kokkos::RangePolicy(Kokkos::DefaultExecutionSpace(), beg, end);
+  auto nerrs_exec_space =
+      check_runtime_inputs(p_execspace, beg, end, chunk_size);
+  ASSERT_EQ(nerrs_exec_space, 0);
+
+  int nerrs_team_handle;
+  using team_t = typename Kokkos::TeamPolicy<>::member_type;
+  Kokkos::parallel_reduce(
+      "check_runtime", Kokkos::TeamPolicy(1, Kokkos::AUTO()),
+      KOKKOS_LAMBDA(const team_t& team, int& nerrs) {
+        auto p_teamhandle = Kokkos::RangePolicy(team, beg, end);
+        auto tvr          = Kokkos::TeamVectorRange(team, beg, end);
+        nerrs = check_runtime_inputs(p_teamhandle, tvr.start, tvr.end);
+      },
+      nerrs_team_handle);
+  ASSERT_EQ(nerrs_team_handle, 0);
+}
+
+template <class Exec, class X, class Y>
+KOKKOS_INLINE_FUNCTION void sum_views(const Exec& exec, const X& x,
+                                      const Y& y) {
+  auto policy = Kokkos::RangePolicy(exec, 0, x.extent(0));
+  Kokkos::parallel_for(
+      policy, KOKKOS_LAMBDA(const int& i) { x(i) += y(i); });
+}
+
+void test_self_similar_range_policy_computation() {
+  size_t N         = 7;
+  size_t num_teams = 5;
+
+  Kokkos::View<float*> v_x("v_x", N), v_y("v_y", N);
+  Kokkos::View<float**> M_x("M_x", num_teams, N), M_y("M_y", num_teams, N);
+
+  // Initialize v_x and v_y with values from 1 to N
+  Kokkos::parallel_for(
+      "init_v_x", Kokkos::RangePolicy<>(0, N),
+      KOKKOS_LAMBDA(const int& i) { v_x(i) = static_cast<float>(i + 1); });
+  Kokkos::parallel_for(
+      "init_v_y", Kokkos::RangePolicy<>(0, N),
+      KOKKOS_LAMBDA(const int& i) { v_y(i) = static_cast<float>(i + 1); });
+
+  // Initialize M_x and M_y with values from 1 to M (flattened index)
+  Kokkos::parallel_for(
+      "init_M_x", Kokkos::RangePolicy<>(0, num_teams),
+      KOKKOS_LAMBDA(const int& i) {
+        for (size_t j = 0; j < N; j++) {
+          M_x(i, j) = static_cast<float>(i * N + j + 1);
+        }
+      });
+  Kokkos::parallel_for(
+      "init_M_y", Kokkos::RangePolicy<>(0, num_teams),
+      KOKKOS_LAMBDA(const int& i) {
+        for (size_t j = 0; j < N; j++) {
+          M_y(i, j) = static_cast<float>(i * N + j + 1);
+        }
+      });
+
+  // Call sum_views(ExecSpace):
+  sum_views(Kokkos::DefaultExecutionSpace(), v_x, v_y);
+
+  // Call sum_views(TeamHandle)
+  using team_t = typename Kokkos::TeamPolicy<>::member_type;
+  Kokkos::parallel_for(
+      "apxyFromTeam", Kokkos::TeamPolicy(num_teams, Kokkos::AUTO()),
+      KOKKOS_LAMBDA(const team_t& team) {
+        sum_views(team, Kokkos::subview(M_x, team.league_rank(), Kokkos::ALL()),
+                  Kokkos::subview(M_y, team.league_rank(), Kokkos::ALL()));
+      });
+
+  // Check v_x
+  size_t result = 0;
+  Kokkos::parallel_reduce(
+      "Check1", v_x.extent(0),
+      KOKKOS_LAMBDA(int i, size_t& val) { val += v_x(i); }, result);
+  size_t expected_v_x = N * (N + 1);
+  ASSERT_EQ(result, expected_v_x);
+
+  // Check individual elements of v_x
+  Kokkos::parallel_reduce(
+      "Check1_elements", v_x.extent(0),
+      KOKKOS_LAMBDA(int i, size_t& errors) {
+        float expected = static_cast<float>(2 * (i + 1));
+        if (v_x(i) != expected) ++errors;
+      },
+      result);
+  ASSERT_EQ(result, size_t(0));
+
+  // Check M_x
+  result = 0;
+  Kokkos::parallel_reduce(
+      "Check2", M_x.extent(0),
+      KOKKOS_LAMBDA(int i, size_t& val) {
+        for (int j = 0; j < M_x.extent_int(1); j++) val += M_x(i, j);
+      },
+      result);
+  size_t M_total      = num_teams * N;
+  size_t expected_M_x = M_total * (M_total + 1);
+  ASSERT_EQ(result, expected_M_x);
+
+  // Check individual elements of M_x
+  Kokkos::parallel_reduce(
+      "Check2_elements", M_x.extent(0),
+      KOKKOS_LAMBDA(int i, size_t& errors) {
+        for (int j = 0; j < M_x.extent_int(1); j++) {
+          float expected = static_cast<float>(2 * (i * N + j + 1));
+          if (M_x(i, j) != expected) ++errors;
+        }
+      },
+      result);
+  ASSERT_EQ(result, size_t(0));
+}
+
+TEST(TEST_CATEGORY, self_similar_range_policy_runtime) {
+  test_self_similar_range_policy_runtime();
+}
+
+TEST(TEST_CATEGORY, self_similar_range_policy_computation) {
+  test_self_similar_range_policy_computation();
+}
+
+}  // namespace Test
diff --git a/lib/kokkos/core/unit_test/sycl/TestSYCL_InterOp_Graph.cpp b/lib/kokkos/core/unit_test/sycl/TestSYCL_InterOp_Graph.cpp
index eda166a91a7..d662eed8bb0 100644
--- a/lib/kokkos/core/unit_test/sycl/TestSYCL_InterOp_Graph.cpp
+++ b/lib/kokkos/core/unit_test/sycl/TestSYCL_InterOp_Graph.cpp
@@ -26,17 +26,21 @@ struct Increment {
   void operator()(const int) const { ++data(); }
 };
 
-TEST(TEST_CATEGORY, graph_get_native_return_types_are_references) {
-  using graph_t = Kokkos::Experimental::Graph<Kokkos::SYCL>;
+TEST(TEST_CATEGORY, graph_get_sycl_objects_return_types_are_references) {
+  using graph_t           = Kokkos::Experimental::Graph<Kokkos::SYCL>;
+  using graph_impl_t      = Kokkos::Impl::GraphImpl<Kokkos::SYCL>;
+  using sycl_graph_t      = typename graph_impl_t::sycl_graph_t;
+  using sycl_graph_exec_t = typename graph_impl_t::sycl_graph_exec_t;
+  static_assert(std::same_as<decltype(std::declval<graph_t>().sycl_graph()),
+                             const sycl_graph_t&>);
   static_assert(
-      std::is_reference_v<decltype(std::declval<graph_t>().native_graph())>);
-  static_assert(std::is_reference_v<
-                decltype(std::declval<graph_t>().native_graph_exec())>);
+      std::same_as<decltype(std::declval<graph_t>().sycl_graph_exec()),
+                   const std::optional<sycl_graph_exec_t>&>);
 }
 
 // This test checks the promises of Kokkos::Graph against its
-// underlying SYCL native objects.
-TEST(TEST_CATEGORY, graph_promises_on_native_objects) {
+// underlying SYCL command graph objects.
+TEST(TEST_CATEGORY, graph_promises_on_sycl_objects) {
   Kokkos::Experimental::Graph<Kokkos::SYCL> graph{};
 
   // Before instantiation, the SYCL graph is valid, but the SYCL executable
@@ -44,15 +48,15 @@ TEST(TEST_CATEGORY, graph_promises_on_native_objects) {
   // no check is needed.
   // However, the executable SYCL command graph is stored as an optional,
   // so let's check it is empty for now.
-  ASSERT_FALSE(graph.native_graph_exec().has_value());
+  ASSERT_FALSE(graph.sycl_graph_exec().has_value());
 
-  // After instantiation, both native objects are valid.
+  // After instantiation, both SYCL objects are valid.
   graph.instantiate();
 
-  ASSERT_TRUE(graph.native_graph_exec().has_value());
+  ASSERT_TRUE(graph.sycl_graph_exec().has_value());
 }
 
-// Use native SYCL graph to generate a DOT representation.
+// Use SYCL command graph to generate a DOT representation.
 TEST(TEST_CATEGORY, graph_instantiate_and_debug_dot_print) {
   using view_t = Kokkos::View<int, Kokkos::SYCL>;
 
@@ -67,11 +71,11 @@ TEST(TEST_CATEGORY, graph_instantiate_and_debug_dot_print) {
 
   graph.instantiate();
 
-  ASSERT_EQ(graph.native_graph().get_nodes().size(), 2u);
+  ASSERT_EQ(graph.sycl_graph().get_nodes().size(), 2u);
 
   const auto dot = std::filesystem::temp_directory_path() / "sycl_graph.dot";
 
-  graph.native_graph().print_graph(dot, true);
+  graph.sycl_graph().print_graph(dot, true);
 
   ASSERT_TRUE(std::filesystem::exists(dot));
   ASSERT_GT(std::filesystem::file_size(dot), 0u);
@@ -79,8 +83,13 @@ TEST(TEST_CATEGORY, graph_instantiate_and_debug_dot_print) {
   // We could write a check against the full kernel's function signature, but
   // it would make the test rely too much on internal implementation details.
   // Therefore, we just look for the functor and policy. Note that the
-  // signature is mangled in the 'dot' output.
+  // signature is mangled in the 'dot' output before icpx 2026.
+#if defined(KOKKOS_COMPILER_INTEL_LLVM) && \
+    KOKKOS_COMPILER_INTEL_LLVM >= 20260100
+  const std::string expected("Increment<Kokkos::View<int, Kokkos::SYCL> >");
+#else
   const std::string expected("[A-Za-z0-9_]+Increment[A-Za-z0-9_]+RangePolicy");
+#endif
 
   std::stringstream buffer;
   buffer << std::ifstream(dot).rdbuf();
@@ -91,29 +100,97 @@ TEST(TEST_CATEGORY, graph_instantiate_and_debug_dot_print) {
 }
 
 // Build a Kokkos::Graph from an existing SYCL command graph.
-TEST(TEST_CATEGORY, graph_construct_from_native) {
-  using graph_impl_t   = Kokkos::Impl::GraphImpl<Kokkos::SYCL>;
-  using native_graph_t = typename graph_impl_t::native_graph_t;
+TEST(TEST_CATEGORY, graph_construct_from_sycl_command_graph) {
+  using graph_impl_t = Kokkos::Impl::GraphImpl<Kokkos::SYCL>;
+  using sycl_graph_t = typename graph_impl_t::sycl_graph_t;
 
   using view_t = Kokkos::View<int, Kokkos::SYCLSharedUSMSpace>;
 
   const Kokkos::SYCL exec{};
 
-  native_graph_t native_graph(exec.sycl_queue().get_context(),
-                              exec.sycl_queue().get_device());
+  sycl_graph_t sycl_graph(exec.sycl_queue().get_context(),
+                          exec.sycl_queue().get_device());
 
-  Kokkos::Experimental::Graph graph_from_native(
-      Kokkos::Experimental::get_device_handle(exec), std::move(native_graph));
+  Kokkos::Experimental::Graph graph_from_sycl_cmd_graph(
+      Kokkos::Experimental::get_device_handle(exec), std::move(sycl_graph));
 
   const view_t data(Kokkos::view_alloc(exec, "witness"));
 
-  graph_from_native.root_node().then_parallel_for(1, Increment<view_t>{data});
+  graph_from_sycl_cmd_graph.root_node().then_parallel_for(
+      1, Increment<view_t>{data});
 
-  graph_from_native.submit(exec);
+  graph_from_sycl_cmd_graph.submit(exec);
 
   exec.fence();
 
   ASSERT_EQ(data(), 1);
 }
 
+// Retrieve the underlying SYCL node.
+TEST(TEST_CATEGORY, interact_with_sycl_node) {
+  using view_t = Kokkos::View<int, Kokkos::SYCLSharedUSMSpace>;
+
+  const Kokkos::SYCL exec{};
+
+  view_t data(Kokkos::view_alloc(exec, "witness"));
+
+  Kokkos::Experimental::Graph graph{
+      Kokkos::Experimental::get_device_handle(exec)};
+
+  auto node = graph.root_node().then_parallel_for(1, Increment<view_t>{data});
+
+  static_assert(std::same_as<decltype(node.sycl_node()),
+                             const sycl::ext::oneapi::experimental::node&>);
+
+  ASSERT_EQ(node.sycl_node().get_type(),
+            sycl::ext::oneapi::experimental::node_type::kernel);
+
+// 'update_range' on a node works from 2025.2.1 on.
+#if defined(KOKKOS_COMPILER_INTEL_LLVM) && \
+    KOKKOS_COMPILER_INTEL_LLVM >= 20250201
+  // According to
+  // https://github.com/intel/llvm/blob/sycl/sycl/doc/extensions/experimental/sycl_ext_oneapi_graph.asciidoc#83-node,
+  // the node has reference semantics.
+  // According to
+  // https://github.com/intel/llvm/blob/sycl/sycl/doc/extensions/experimental/sycl_ext_oneapi_graph.asciidoc#committing-updates,
+  // node updates will take effect immediately for nodes in modifiable
+  // command graphs.
+  auto sycl_node = node.sycl_node();
+  sycl_node.update_range(sycl::range<1>(0));
+
+  constexpr int value = 0;
+#else
+  constexpr int value = 1;
+#endif
+
+  ASSERT_EQ(data(), 0);
+  graph.submit(exec);
+  exec.fence();
+  ASSERT_EQ(data(), value);
+
+  graph.submit(exec);
+  exec.fence();
+  ASSERT_EQ(data(), 2 * value);
+
+// 'update' taking a node works from 2025.2.1 on.
+#if defined(KOKKOS_COMPILER_INTEL_LLVM) && \
+    KOKKOS_COMPILER_INTEL_LLVM >= 20250201
+  // According to
+  // https://github.com/intel/llvm/blob/sycl/sycl/doc/extensions/experimental/sycl_ext_oneapi_graph.asciidoc#committing-updates,
+  // a node update takes effect in an executable graph only after calling
+  // 'update'.
+  try {
+    auto sycl_graph_exec = graph.sycl_graph_exec();
+    ASSERT_TRUE(sycl_graph_exec.has_value());
+    // NOLINTNEXTLINE(bugprone-unchecked-optional-access)
+    sycl_graph_exec->update(sycl_node);
+    FAIL();
+  } catch (const std::exception& err) {
+    ASSERT_STREQ(err.what(),
+                 "update() cannot be called on a executable graph which was "
+                 "not created with property::updatable");
+  }
+#endif
+}
+
 }  // namespace
diff --git a/lib/kokkos/core/unit_test/sycl/TestSYCL_Spaces.cpp b/lib/kokkos/core/unit_test/sycl/TestSYCL_Spaces.cpp
index af2aa433007..6edcabbc61b 100644
--- a/lib/kokkos/core/unit_test/sycl/TestSYCL_Spaces.cpp
+++ b/lib/kokkos/core/unit_test/sycl/TestSYCL_Spaces.cpp
@@ -149,15 +149,6 @@ TEST(sycl, space_access) {
       Kokkos::SpaceAccessibility<Kokkos::HostSpace,
                                  Kokkos::SYCLHostUSMSpace>::accessible);
 
-  static_assert(std::is_same_v<
-                Kokkos::Impl::HostMirror<Kokkos::SYCLDeviceUSMSpace>::Space,
-                Kokkos::HostSpace>);
-
-  static_assert(std::is_same_v<
-                Kokkos::Impl::HostMirror<Kokkos::SYCLSharedUSMSpace>::Space,
-                Kokkos::Device<Kokkos::HostSpace::execution_space,
-                               Kokkos::SYCLSharedUSMSpace>>);
-
   static_assert(Kokkos::Impl::MemorySpaceAccess<Kokkos::SYCLHostUSMSpace,
                                                 Kokkos::HostSpace>::accessible);
 
@@ -165,30 +156,44 @@ TEST(sycl, space_access) {
       Kokkos::Impl::MemorySpaceAccess<Kokkos::HostSpace,
                                       Kokkos::SYCLHostUSMSpace>::accessible);
 
+  static_assert(std::is_same_v<
+                Kokkos::Impl::HostMirror<Kokkos::SYCLDeviceUSMSpace>::Space,
+                Kokkos::HostSpace>);
+  static_assert(
+      std::is_same_v<
+          Kokkos::Impl::HostMirror<Kokkos::SYCLSharedUSMSpace>::device_type,
+          Kokkos::Device<Kokkos::DefaultHostExecutionSpace,
+                         Kokkos::SYCLSharedUSMSpace>>);
+
   static_assert(
       std::is_same_v<Kokkos::Impl::HostMirror<Kokkos::SYCLHostUSMSpace>::Space,
                      Kokkos::SYCLHostUSMSpace>);
+  static_assert(std::is_same_v<
+                Kokkos::Impl::HostMirror<Kokkos::SYCLHostUSMSpace>::device_type,
+                Kokkos::Device<Kokkos::DefaultHostExecutionSpace,
+                               Kokkos::SYCLHostUSMSpace>>);
 
+  static_assert(std::is_same_v<
+                Kokkos::Impl::HostMirror<Kokkos::SYCLSharedUSMSpace>::Space,
+                Kokkos::SYCLSharedUSMSpace>);
   static_assert(
-      std::is_same_v<Kokkos::Device<Kokkos::HostSpace::execution_space,
-                                    Kokkos::SYCLSharedUSMSpace>,
-                     Kokkos::Device<Kokkos::HostSpace::execution_space,
-                                    Kokkos::SYCLSharedUSMSpace>>);
+      std::is_same_v<
+          Kokkos::Impl::HostMirror<Kokkos::SYCLSharedUSMSpace>::device_type,
+          Kokkos::Device<Kokkos::DefaultHostExecutionSpace,
+                         Kokkos::SYCLSharedUSMSpace>>);
 
   static_assert(
-      Kokkos::SpaceAccessibility<Kokkos::Impl::HostMirror<Kokkos::SYCL>::Space,
-                                 Kokkos::HostSpace>::accessible);
+      Kokkos::SpaceAccessibility<
+          Kokkos::Impl::HostMirror<Kokkos::SYCLDeviceUSMSpace>::device_type,
+          Kokkos::HostSpace>::accessible);
 
-  static_assert(Kokkos::SpaceAccessibility<
-                Kokkos::Impl::HostMirror<Kokkos::SYCLDeviceUSMSpace>::Space,
-                Kokkos::HostSpace>::accessible);
-
-  static_assert(Kokkos::SpaceAccessibility<
-                Kokkos::Impl::HostMirror<Kokkos::SYCLSharedUSMSpace>::Space,
-                Kokkos::HostSpace>::accessible);
+  static_assert(
+      Kokkos::SpaceAccessibility<
+          Kokkos::Impl::HostMirror<Kokkos::SYCLSharedUSMSpace>::device_type,
+          Kokkos::HostSpace>::accessible);
 
   static_assert(Kokkos::SpaceAccessibility<
-                Kokkos::Impl::HostMirror<Kokkos::SYCLHostUSMSpace>::Space,
+                Kokkos::Impl::HostMirror<Kokkos::SYCLHostUSMSpace>::device_type,
                 Kokkos::HostSpace>::accessible);
 }
 
diff --git a/lib/kokkos/core/unit_test/sycl/TestSYCL_TeamScratchStreams.cpp b/lib/kokkos/core/unit_test/sycl/TestSYCL_TeamScratchStreams.cpp
index 679e3d681df..c6e3b0b0895 100644
--- a/lib/kokkos/core/unit_test/sycl/TestSYCL_TeamScratchStreams.cpp
+++ b/lib/kokkos/core/unit_test/sycl/TestSYCL_TeamScratchStreams.cpp
@@ -102,7 +102,7 @@ void sycl_queue_scratch_test(
 }  // namespace Impl
 
 TEST(sycl, team_scratch_1_queues) {
-  int N      = 1000000;
+  int N      = 10000;
   int T      = 10;
   int M_base = 150;
 
diff --git a/lib/kokkos/core/unit_test/tools/TestBuiltinTuners.cpp b/lib/kokkos/core/unit_test/tools/TestBuiltinTuners.cpp
index a37f5c8f766..4c3b4f5a077 100644
--- a/lib/kokkos/core/unit_test/tools/TestBuiltinTuners.cpp
+++ b/lib/kokkos/core/unit_test/tools/TestBuiltinTuners.cpp
@@ -11,11 +11,16 @@ import kokkos.core;
 
 #include <gtest/gtest.h>
 
+#include <type_traits>
+
 namespace {
 
 using ExecSpace  = Kokkos::DefaultHostExecutionSpace;
 using TeamMember = Kokkos::TeamPolicy<ExecSpace>::member_type;
 
+static_assert(std::is_default_constructible_v<
+              Kokkos::Tools::Experimental::MDRangeTuner<1>>);
+
 struct TestTeamFunctor {
   KOKKOS_FUNCTION void operator()(TeamMember) const {}
 };
@@ -76,6 +81,17 @@ TEST(kokkosp, builtin_tuner) {
   EXPECT_EQ(std::get<0>(begin_point), 1);
   auto end_point = new_team_tuner.get_point(0.9, 0.0, 0.0);
   EXPECT_EQ(std::get<0>(end_point), 5);
+  // Test boundary: fractions near or at 1.0 must clamp to last element, not
+  // go out of bounds. A tuning tool could return such values due to
+  // floating-point rounding.
+  auto near_boundary_point =
+      new_team_tuner.get_point(0.999999999999999, 0.0, 0.0);
+  EXPECT_EQ(std::get<0>(near_boundary_point), 5);
+  auto boundary_point = new_team_tuner.get_point(1.0, 0.0, 0.0);
+  EXPECT_EQ(std::get<0>(boundary_point), 5);
+  // Value slightly over 1.0
+  auto over_boundary_point = new_team_tuner.get_point(1.01, 0.0, 0.0);
+  EXPECT_EQ(std::get<0>(over_boundary_point), 5);
   for (int x = 0; x < 10000; ++x) {
     auto config                 = new_team_tuner.begin();
     [[maybe_unused]] int option = std::get<0>(config);
diff --git a/lib/kokkos/core/unit_test/tools/TestEmptyProfilingLibrary.cpp b/lib/kokkos/core/unit_test/tools/TestEmptyProfilingLibrary.cpp
new file mode 100644
index 00000000000..9d9bb26e701
--- /dev/null
+++ b/lib/kokkos/core/unit_test/tools/TestEmptyProfilingLibrary.cpp
@@ -0,0 +1,17 @@
+// SPDX-License-Identifier: Apache-2.0 WITH LLVM-exception
+// SPDX-FileCopyrightText: Copyright Contributors to the Kokkos project
+
+#include <gtest/gtest.h>
+#include <cstdlib>
+#include <Kokkos_Core.hpp>
+
+TEST(ProfilingDeathTest, EmptyProfilingLibraryErrors) {
+  ::testing::FLAGS_gtest_death_test_style = "threadsafe";
+
+  ASSERT_DEATH(
+      {
+        Kokkos::initialize();
+        Kokkos::finalize();
+      },
+      "Error: No profiling interface symbols were found in profiling library");
+}
diff --git a/lib/kokkos/core/unit_test/tools/empty-tool.cpp b/lib/kokkos/core/unit_test/tools/empty-tool.cpp
new file mode 100644
index 00000000000..f375cafbc95
--- /dev/null
+++ b/lib/kokkos/core/unit_test/tools/empty-tool.cpp
@@ -0,0 +1,9 @@
+// SPDX-License-Identifier: Apache-2.0 WITH LLVM-exception
+// SPDX-FileCopyrightText: Copyright Contributors to the Kokkos project
+
+// Intentionally provides no Kokkos profiling interface symbols.
+// Used to test that loading a library with no callbacks produces an error.
+
+extern "C" {
+void not_a_profiling_callback() {}
+}
diff --git a/lib/kokkos/core/unit_test/view/TestAccessorFromMemoryTraits.cpp b/lib/kokkos/core/unit_test/view/TestAccessorFromMemoryTraits.cpp
new file mode 100644
index 00000000000..76370e7ab84
--- /dev/null
+++ b/lib/kokkos/core/unit_test/view/TestAccessorFromMemoryTraits.cpp
@@ -0,0 +1,89 @@
+// SPDX-License-Identifier: Apache-2.0 WITH LLVM-exception
+// SPDX-FileCopyrightText: Copyright Contributors to the Kokkos project
+
+#include <Kokkos_Macros.hpp>
+#ifdef KOKKOS_ENABLE_EXPERIMENTAL_CXX20_MODULES
+import kokkos.core;
+import kokkos.core_impl;
+#else
+#include <Kokkos_Core.hpp>
+#endif
+
+#include <type_traits>
+
+// Checking requirement of explict type conversion to View
+
+namespace {
+
+template <class T, class Space>
+constexpr bool test_equivalence() {
+  // Checking that the aliases lead to expected accessor
+  static_assert(std::is_same_v<
+                Kokkos::Experimental::Accessor<T>,
+                Kokkos::Impl::CheckedReferenceCountedAccessor<
+                    T, typename Kokkos::DefaultExecutionSpace::memory_space>>);
+  static_assert(std::is_same_v<Kokkos::Experimental::Accessor<T, Space>,
+                               Kokkos::Impl::CheckedReferenceCountedAccessor<
+                                   T, typename Space::memory_space>>);
+  static_assert(
+      std::is_same_v<
+          Kokkos::Experimental::Accessor<T, Space, Kokkos::MemoryTraits<>>,
+          Kokkos::Impl::CheckedReferenceCountedAccessor<
+              T, typename Space::memory_space>>);
+  static_assert(std::is_same_v<
+                Kokkos::Experimental::Accessor<
+                    T, Space,
+                    Kokkos::MemoryTraits<Kokkos::Unmanaged | Kokkos::Atomic>>,
+                Kokkos::Impl::CheckedRelaxedAtomicAccessor<
+                    T, typename Space::memory_space>>);
+  static_assert(
+      std::is_same_v<Kokkos::Experimental::Accessor<
+                         T, Space, Kokkos::MemoryTraits<Kokkos::Atomic>>,
+                     Kokkos::Impl::CheckedReferenceCountedRelaxedAtomicAccessor<
+                         T, typename Space::memory_space>>);
+  static_assert(std::is_same_v<
+                Kokkos::Experimental::Accessor<
+                    T, Space, Kokkos::MemoryTraits<Kokkos::Unmanaged>>,
+                Kokkos::Impl::SpaceAwareAccessor<typename Space::memory_space,
+                                                 Kokkos::default_accessor<T>>>);
+  static_assert(
+      std::is_same_v<
+          Kokkos::Experimental::Accessor<
+              T, Space,
+              Kokkos::MemoryTraits<Kokkos::Atomic | Kokkos::RandomAccess>>,
+          Kokkos::Impl::CheckedReferenceCountedRelaxedAtomicAccessor<
+              T, typename Space::memory_space>>);
+
+  // Checking MemoryTraits behavior of our accessors
+  // Default ones should stay default
+  static_assert(
+      std::is_same_v<
+          Kokkos::Impl::MemoryTraitsFromAccessor<
+              Kokkos::Experimental::Accessor<T, Space, Kokkos::MemoryTraits<>>>,
+          Kokkos::MemoryTraits<>>);
+  // Unmanaged and Atomic are propagated now
+  static_assert(
+      std::is_same_v<
+          Kokkos::Impl::MemoryTraitsFromAccessor<Kokkos::Experimental::Accessor<
+              T, Space, Kokkos::MemoryTraits<Kokkos::Unmanaged>>>,
+          Kokkos::MemoryTraits<Kokkos::Unmanaged>>);
+  static_assert(
+      std::is_same_v<
+          Kokkos::Impl::MemoryTraitsFromAccessor<Kokkos::Experimental::Accessor<
+              T, Space, Kokkos::MemoryTraits<Kokkos::Atomic>>>,
+          Kokkos::MemoryTraits<Kokkos::Atomic>>);
+  // RandomAccess is dropped, since no accessor currently implements this
+  static_assert(
+      std::is_same_v<
+          Kokkos::Impl::MemoryTraitsFromAccessor<Kokkos::Experimental::Accessor<
+              T, Space,
+              Kokkos::MemoryTraits<Kokkos::Atomic | Kokkos::RandomAccess>>>,
+          Kokkos::MemoryTraits<Kokkos::Atomic>>);
+  return true;
+}
+
+static_assert(test_equivalence<float, Kokkos::DefaultExecutionSpace>());
+static_assert(
+    test_equivalence<const float, Kokkos::DefaultHostExecutionSpace>());
+static_assert(test_equivalence<Kokkos::complex<float>, Kokkos::HostSpace>());
+}  // namespace
diff --git a/lib/kokkos/core/unit_test/view/TestCreateMirrorViewAndCopy.hpp b/lib/kokkos/core/unit_test/view/TestCreateMirrorViewAndCopy.hpp
new file mode 100644
index 00000000000..34dec850f8e
--- /dev/null
+++ b/lib/kokkos/core/unit_test/view/TestCreateMirrorViewAndCopy.hpp
@@ -0,0 +1,47 @@
+// SPDX-License-Identifier: Apache-2.0 WITH LLVM-exception
+// SPDX-FileCopyrightText: Copyright Contributors to the Kokkos project
+
+#include <Kokkos_Macros.hpp>
+#ifdef KOKKOS_ENABLE_EXPERIMENTAL_CXX20_MODULES
+import kokkos.core;
+import kokkos.core_impl;
+#else
+#include <Kokkos_Core.hpp>
+#endif
+
+#include <gtest/gtest.h>
+
+namespace {
+
+template <class MemorySpace>
+void test_create_mirror_view_and_copy() {
+  const int N              = 10;
+  using original_view_type = Kokkos::View<int*, MemorySpace>;
+  original_view_type original_view("original_view", N);
+  Kokkos::deep_copy(original_view, 1);
+  auto original_view_copy = Kokkos::create_mirror_view_and_copy(original_view);
+  using copy_memory_space = typename decltype(original_view_copy)::memory_space;
+  static_assert(std::is_same_v<
+                decltype(original_view_copy),
+                typename Kokkos::Impl::MirrorViewType<
+                    typename original_view_type::host_mirror_type::memory_space,
+                    int*, MemorySpace>::view_type>);
+  if (std::is_same_v<copy_memory_space, MemorySpace>)
+    ASSERT_EQ(original_view_copy, original_view);
+  else
+    ASSERT_NE(original_view_copy, original_view);
+  for (int i = 0; i < N; ++i) ASSERT_EQ(original_view_copy(i), 1);
+}
+
+TEST(TEST_CATEGORY, view_create_mirror_view_and_copy) {
+  test_create_mirror_view_and_copy<TEST_EXECSPACE::memory_space>();
+  if (std::is_same_v<TEST_EXECSPACE, Kokkos::DefaultExecutionSpace>) {
+#if defined(KOKKOS_HAS_SHARED_SPACE)
+    test_create_mirror_view_and_copy<Kokkos::SharedSpace>();
+#endif
+#if defined(KOKKOS_HAS_SHARED_HOST_PINNED_SPACE)
+    test_create_mirror_view_and_copy<Kokkos::SharedHostPinnedSpace>();
+#endif
+  }
+}
+}  // namespace
diff --git a/lib/kokkos/core/unit_test/view/TestMinimalViewMDSpanTemplateArgumentViability.hpp b/lib/kokkos/core/unit_test/view/TestMinimalViewMDSpanTemplateArgumentViability.hpp
new file mode 100644
index 00000000000..c1c407bf389
--- /dev/null
+++ b/lib/kokkos/core/unit_test/view/TestMinimalViewMDSpanTemplateArgumentViability.hpp
@@ -0,0 +1,325 @@
+// SPDX-License-Identifier: Apache-2.0 WITH LLVM-exception
+// SPDX-FileCopyrightText: Copyright Contributors to the Kokkos project
+
+#include <gtest/gtest.h>
+
+#include <Kokkos_Macros.hpp>
+#ifdef KOKKOS_ENABLE_EXPERIMENTAL_CXX20_MODULES
+import kokkos.core;
+import kokkos.core_impl;
+#else
+#include <Kokkos_Core.hpp>
+#endif
+#include <cstddef>
+
+using view_t_64bit_idx =
+    Kokkos::View<int, Kokkos::dextents<int64_t, 4>, Kokkos::layout_left,
+                 Kokkos::Experimental::Accessor<int, Kokkos::HostSpace>>;
+using view_t_32bit_idx =
+    Kokkos::View<int, Kokkos::dextents<int32_t, 4>, Kokkos::layout_left,
+                 Kokkos::Experimental::Accessor<int, Kokkos::HostSpace>>;
+
+// Just a minimal check that the object storage actually changes
+// Doing exact numbers would require a bunch of compiler ifdefs
+// due to missing full support of no-unique-address in some cases
+static_assert(sizeof(view_t_64bit_idx) > sizeof(view_t_32bit_idx));
+
+template <class ElementType, class Exts,
+          class LayoutType = typename Kokkos::View<int>::layout_type>
+struct ViewTestHarness {
+  // using the default accessor type
+  using accessor_type =
+      typename Kokkos::View<ElementType, TEST_EXECSPACE>::accessor_type;
+  using new_view_t = Kokkos::View<ElementType, Exts, LayoutType, accessor_type>;
+
+  // check that the index_type (and thus the template argument style) propagates
+  // this is just a sanity check, the real check is in
+  // TestViewMDSpanTemplateArgumentTypeDefs.cpp
+  static_assert(std::is_same_v<typename new_view_t::type::index_type,
+                               typename new_view_t::index_type>);
+  static_assert(std::is_same_v<typename new_view_t::const_type::index_type,
+                               typename new_view_t::index_type>);
+  static_assert(std::is_same_v<typename new_view_t::non_const_type::index_type,
+                               typename new_view_t::index_type>);
+  static_assert(
+      std::is_same_v<typename new_view_t::host_mirror_type::index_type,
+                     typename new_view_t::index_type>);
+
+  using old_view_t = Kokkos::View<
+      typename new_view_t::data_type, typename new_view_t::array_layout,
+      typename new_view_t::device_type, typename new_view_t::memory_traits>;
+  using rank_indicies =
+      decltype(std::make_index_sequence<new_view_t::rank()>());
+
+  // function to get zeros in a fold expression
+  // , operator and ternary result in warnings
+  template <class T>
+  static long unsigned make_zero(const T&) {
+    return 0lu;
+  }
+
+  template <class ViewT, class... Extents>
+  static void init_view(ViewT a, size_t extra_val, Extents... extents) {
+    using exec_t = typename ViewT::execution_space;
+    auto p = Kokkos::MDRangePolicy<exec_t, Kokkos::Rank<new_view_t::rank()>>(
+        {(make_zero(extents))...}, {static_cast<long unsigned>(extents)...});
+    Kokkos::parallel_for(
+        p,
+        KOKKOS_LAMBDA(Extents... idx) { a(idx...) = (idx + ... + extra_val); });
+  }
+
+  template <class ViewT, class... Extents>
+  static size_t check_view(ViewT a, size_t extra_val, Extents... extents) {
+    using exec_t = typename ViewT::execution_space;
+    auto p = Kokkos::MDRangePolicy<exec_t, Kokkos::Rank<new_view_t::rank()>>(
+        {(make_zero(extents))...}, {static_cast<long unsigned>(extents)...});
+    size_t errors = 0;
+    Kokkos::parallel_reduce(
+        p,
+        KOKKOS_LAMBDA(Extents... idx, size_t & lerr) {
+          if (a(idx...) != static_cast<typename ViewT::element_type>(
+                               (idx + ... + extra_val)))
+            lerr++;
+        },
+        errors);
+    return errors;
+  }
+
+  template <class... Extents>
+  static void access(Extents... extents) {
+    new_view_t a("A", extents...);
+
+    old_view_t b(a);
+
+    ASSERT_EQ(a.data(), b.data());
+    ASSERT_EQ(a.extents(), b.extents());
+
+    init_view(a, 1, extents...);
+    size_t errors = check_view(b, 1, extents...);
+    ASSERT_EQ(errors, 0lu);
+  }
+
+  template <class... Extents>
+  static void deep_copy(Extents... extents) {
+    new_view_t a("A", extents...);
+
+    // New View to new View
+    {
+      new_view_t b("B", extents...);
+
+      init_view(a, 1, extents...);
+      Kokkos::deep_copy(b, a);
+      size_t errors = check_view(b, 1, extents...);
+      ASSERT_EQ(errors, 0lu);
+    }
+
+    // New View to old View
+    {
+      old_view_t b("B", extents...);
+
+      init_view(a, 1, extents...);
+      Kokkos::deep_copy(b, a);
+      size_t errors_to = check_view(b, 1, extents...);
+      ASSERT_EQ(errors_to, 0lu);
+
+      init_view(b, 2, extents...);
+      Kokkos::deep_copy(a, b);
+      size_t errors_from = check_view(a, 2, extents...);
+      ASSERT_EQ(errors_from, 0lu);
+    }
+
+    // New View to new View::host_mirror_type
+    {
+      typename new_view_t::host_mirror_type b("B", extents...);
+
+      init_view(a, 1, extents...);
+      Kokkos::deep_copy(b, a);
+      size_t errors_to = check_view(b, 1, extents...);
+      ASSERT_EQ(errors_to, 0lu);
+
+      init_view(b, 2, extents...);
+      Kokkos::deep_copy(a, b);
+      size_t errors_from = check_view(a, 2, extents...);
+      ASSERT_EQ(errors_from, 0lu);
+    }
+
+    // New View to old View::host_mirror_type
+    {
+      typename old_view_t::host_mirror_type b("B", extents...);
+
+      init_view(a, 1, extents...);
+      Kokkos::deep_copy(b, a);
+      size_t errors_to = check_view(b, 1, extents...);
+      ASSERT_EQ(errors_to, 0lu);
+
+      init_view(b, 2, extents...);
+      Kokkos::deep_copy(a, b);
+      size_t errors_from = check_view(a, 2, extents...);
+      ASSERT_EQ(errors_from, 0lu);
+    }
+  }
+
+  // This checks that create_mirror works
+  // correct return types are checked in
+  // TestViewMDSpanTemplateArgumentTypeDefs.cpp
+  template <class... Extents>
+  static void create_mirror(Extents... extents) {
+    new_view_t a("A", extents...);
+
+    // Note: only for APU builds - i.e. making default GPU memory space
+    // host accessible the two bools below are not the same in this test.
+    constexpr bool is_host_space =
+        std::is_same_v<typename new_view_t::memory_space, Kokkos::HostSpace>;
+    constexpr bool host_accessible = Kokkos::SpaceAccessibility<
+        Kokkos::DefaultHostExecutionSpace,
+        typename new_view_t::memory_space>::accessible;
+
+    {
+      auto h_a = Kokkos::create_mirror(a);
+      ASSERT_EQ(a.extents(), h_a.extents());
+      ASSERT_EQ(a.data() == h_a.data(), false);
+    }
+    {
+      typename new_view_t::const_type ac = a;
+      auto h_ac                          = Kokkos::create_mirror(ac);
+      ASSERT_EQ(a.extents(), h_ac.extents());
+      ASSERT_EQ(a.data() == h_ac.data(), false);
+    }
+    {
+      auto h_a = Kokkos::create_mirror(Kokkos::HostSpace(), a);
+      ASSERT_EQ(a.extents(), h_a.extents());
+      ASSERT_EQ(a.data() == h_a.data(), false);
+    }
+    {
+      typename new_view_t::const_type ac = a;
+      auto h_ac = Kokkos::create_mirror(Kokkos::HostSpace(), ac);
+      ASSERT_EQ(a.extents(), h_ac.extents());
+      ASSERT_EQ(a.data() == h_ac.data(), false);
+    }
+    {
+      auto h_a = Kokkos::create_mirror_view(a);
+      ASSERT_EQ(a.extents(), h_a.extents());
+      ASSERT_EQ(a.data() == h_a.data(), host_accessible);
+    }
+    // There is an inconsistency here where for constant element type
+    // create_mirror_view without space arg always returns a new allocation
+    // while if you give a space arg it doesn't.
+    {
+      typename new_view_t::const_type ac = a;
+      auto h_ac                          = Kokkos::create_mirror_view(ac);
+      ASSERT_EQ(a.extents(), h_ac.extents());
+      ASSERT_EQ(a.data() == h_ac.data(), false);
+    }
+    {
+      auto h_a = Kokkos::create_mirror_view(Kokkos::HostSpace(), a);
+      ASSERT_EQ(a.extents(), h_a.extents());
+      ASSERT_EQ(a.data() == h_a.data(), is_host_space);
+    }
+    {
+      typename new_view_t::const_type ac = a;
+      auto h_ac = Kokkos::create_mirror_view(Kokkos::HostSpace(), ac);
+      ASSERT_EQ(a.extents(), h_ac.extents());
+      ASSERT_EQ(a.data() == h_ac.data(), is_host_space);
+    }
+    {
+      init_view(a, 1, extents...);
+      auto h_a = Kokkos::create_mirror_view_and_copy(a);
+      ASSERT_EQ(a.extents(), h_a.extents());
+      size_t errors = check_view(h_a, 1, extents...);
+      ASSERT_EQ(errors, 0lu);
+      ASSERT_EQ(a.data() == h_a.data(), host_accessible);
+    }
+    {
+      init_view(a, 1, extents...);
+      typename new_view_t::const_type ac = a;
+      auto h_ac = Kokkos::create_mirror_view_and_copy(ac);
+      ASSERT_EQ(a.extents(), h_ac.extents());
+      size_t errors = check_view(h_ac, 1, extents...);
+      ASSERT_EQ(errors, 0lu);
+      ASSERT_EQ(a.data() == h_ac.data(), host_accessible);
+    }
+    {
+      init_view(a, 1, extents...);
+      auto h_a = Kokkos::create_mirror_view_and_copy(Kokkos::HostSpace(), a);
+      ASSERT_EQ(a.extents(), h_a.extents());
+      size_t errors = check_view(h_a, 1, extents...);
+      ASSERT_EQ(errors, 0lu);
+      ASSERT_EQ(a.data() == h_a.data(), is_host_space);
+    }
+    {
+      init_view(a, 1, extents...);
+      typename new_view_t::const_type ac = a;
+      auto h_ac = Kokkos::create_mirror_view_and_copy(Kokkos::HostSpace(), ac);
+      ASSERT_EQ(a.extents(), h_ac.extents());
+      size_t errors = check_view(h_ac, 1, extents...);
+      ASSERT_EQ(errors, 0lu);
+      ASSERT_EQ(a.data() == h_ac.data(), is_host_space);
+    }
+    // Sanity check that the classical View args show
+    // the same inconsistency in the return value for create_mirror_view
+    // with respect to constant element types.
+    {
+      Kokkos::View<int, Kokkos::HostSpace> b("A");
+      Kokkos::View<const int, Kokkos::HostSpace> bc(b);
+      {
+        auto h_b  = create_mirror_view(b);
+        auto h_bc = create_mirror_view(bc);
+        ASSERT_EQ(b.data(), h_b.data());
+        ASSERT_NE(b.data(), h_bc.data());
+      }
+      {
+        auto h_b  = create_mirror_view(Kokkos::HostSpace(), b);
+        auto h_bc = create_mirror_view(Kokkos::HostSpace(), bc);
+        ASSERT_EQ(b.data(), h_b.data());
+        ASSERT_EQ(b.data(), h_bc.data());
+      }
+      {
+        auto h_b  = create_mirror_view_and_copy(b);
+        auto h_bc = create_mirror_view_and_copy(bc);
+        ASSERT_EQ(b.data(), h_b.data());
+        ASSERT_EQ(b.data(), h_bc.data());
+      }
+      {
+        auto h_b  = create_mirror_view_and_copy(Kokkos::HostSpace(), b);
+        auto h_bc = create_mirror_view_and_copy(Kokkos::HostSpace(), bc);
+        ASSERT_EQ(b.data(), h_b.data());
+        ASSERT_EQ(b.data(), h_bc.data());
+      }
+    }
+  }
+};
+
+TEST(TEST_CATEGORY, view_minimal_mdspan_args_access) {
+  ViewTestHarness<int, Kokkos::extents<unsigned, 3, 7>>::access(3, 7);
+  ViewTestHarness<float, Kokkos::extents<unsigned, Kokkos::dynamic_extent,
+                                         Kokkos::dynamic_extent, 7>>::access(3,
+                                                                             5,
+                                                                             7);
+  ViewTestHarness<int, Kokkos::dextents<size_t, 6>,
+                  Kokkos::Experimental::layout_right_padded<
+                      Kokkos::dynamic_extent>>::access(3, 5lu, 7, 9, 2, 1);
+}
+
+TEST(TEST_CATEGORY, view_minimal_mdspan_args_deep_copy) {
+  ViewTestHarness<int, Kokkos::extents<unsigned, 3, 7>>::deep_copy(3, 7);
+  ViewTestHarness<float,
+                  Kokkos::extents<unsigned, Kokkos::dynamic_extent,
+                                  Kokkos::dynamic_extent, 7>>::deep_copy(3, 5,
+                                                                         7);
+  ViewTestHarness<int, Kokkos::dextents<size_t, 6>,
+                  Kokkos::Experimental::layout_right_padded<
+                      Kokkos::dynamic_extent>>::deep_copy(3, 5lu, 7, 9, 2, 1);
+}
+
+TEST(TEST_CATEGORY, view_minimal_mdspan_args_create_mirror) {
+  ViewTestHarness<int, Kokkos::extents<unsigned, 3, 7>>::create_mirror(3, 7);
+  ViewTestHarness<float,
+                  Kokkos::extents<unsigned, Kokkos::dynamic_extent,
+                                  Kokkos::dynamic_extent, 7>>::create_mirror(3,
+                                                                             5,
+                                                                             7);
+  ViewTestHarness<int, Kokkos::dextents<size_t, 6>,
+                  Kokkos::Experimental::layout_right_padded<
+                      Kokkos::dynamic_extent>>::create_mirror(3, 5lu, 7, 9, 2,
+                                                              1);
+}
diff --git a/lib/kokkos/core/unit_test/view/TestViewCtorConvertibleToPtr.hpp b/lib/kokkos/core/unit_test/view/TestViewCtorConvertibleToPtr.hpp
new file mode 100644
index 00000000000..b563c276829
--- /dev/null
+++ b/lib/kokkos/core/unit_test/view/TestViewCtorConvertibleToPtr.hpp
@@ -0,0 +1,211 @@
+// SPDX-License-Identifier: Apache-2.0 WITH LLVM-exception
+// SPDX-FileCopyrightText: Copyright Contributors to the Kokkos project
+
+#include <gtest/gtest.h>
+
+#include <Kokkos_Macros.hpp>
+#ifdef KOKKOS_ENABLE_EXPERIMENTAL_CXX20_MODULES
+import kokkos.core;
+import kokkos.core_impl;
+#else
+#include <Kokkos_Core.hpp>
+#endif
+
+constexpr int N = 3;
+
+namespace {
+
+struct ArrayLike {
+  double data[N];
+  KOKKOS_FUNCTION operator double*() { return data; }
+  KOKKOS_FUNCTION operator const double*() const { return data; }
+};
+
+// clang-format off
+// clang-format gets confused, and thinks the lambda closure brace is the namespace
+void from_array_like() {
+  Kokkos::View<ArrayLike, TEST_EXECSPACE> a("A");
+  int errors = 0;
+  Kokkos::parallel_reduce(Kokkos::RangePolicy(TEST_EXECSPACE(), 0, 1), KOKKOS_LAMBDA(int, int& err) {
+    {
+      Kokkos::View<double*, TEST_EXECSPACE> b(a(), N);
+      if(b.data() != &a().data[0]) err++;
+    }
+    {
+      Kokkos::View<double*, TEST_EXECSPACE, Kokkos::MemoryUnmanaged> b(a(), N);
+      if (b.data() != &a().data[0]) err++;
+    }
+    {
+      Kokkos::View<const double*, TEST_EXECSPACE> b(a(), N);
+      if (b.data() != &a().data[0]) err++;
+    }
+    {
+      Kokkos::View<const double*, TEST_EXECSPACE, Kokkos::MemoryUnmanaged> b(a(), N);
+      if (b.data() != &a().data[0]) err++;
+    }
+  }, errors);
+  ASSERT_EQ(errors, 0);
+}
+// clang-format on
+
+void from_carray() {
+  int errors = 0;
+  Kokkos::parallel_reduce(
+      Kokkos::RangePolicy(TEST_EXECSPACE(), 0, 1),
+      KOKKOS_LAMBDA(int, int& err) {
+        double a[N];
+        {
+          Kokkos::View<double*, TEST_EXECSPACE> b(a, N);
+          if (b.data() != &a[0]) err++;
+        }
+        {
+          Kokkos::View<double*, TEST_EXECSPACE, Kokkos::MemoryUnmanaged> b(a,
+                                                                           N);
+          if (b.data() != &a[0]) err++;
+        }
+        {
+          Kokkos::View<const double*, TEST_EXECSPACE> b(a, N);
+          if (b.data() != &a[0]) err++;
+        }
+        {
+          Kokkos::View<const double*, TEST_EXECSPACE, Kokkos::MemoryUnmanaged>
+              b(a, N);
+          if (b.data() != &a[0]) err++;
+        }
+      },
+      errors);
+  ASSERT_EQ(errors, 0);
+}
+
+struct CustomPtr {
+  double* ptr;
+  KOKKOS_FUNCTION operator double*() const { return ptr; }
+};
+
+void from_custom_ptr() {
+  int errors = 0;
+  Kokkos::parallel_reduce(
+      Kokkos::RangePolicy(TEST_EXECSPACE(), 0, 1),
+      KOKKOS_LAMBDA(int, int& err) {
+        double data[N];
+        CustomPtr a{&data[0]};
+        {
+          Kokkos::View<double*, TEST_EXECSPACE> b(a, N);
+          if (b.data() != &a[0]) err++;
+        }
+        {
+          Kokkos::View<double*, TEST_EXECSPACE, Kokkos::MemoryUnmanaged> b(a,
+                                                                           N);
+          if (b.data() != &a[0]) err++;
+        }
+        {
+          Kokkos::View<const double*, TEST_EXECSPACE> b(a, N);
+          if (b.data() != &a[0]) err++;
+        }
+        {
+          Kokkos::View<const double*, TEST_EXECSPACE, Kokkos::MemoryUnmanaged>
+              b(a, N);
+          if (b.data() != &a[0]) err++;
+        }
+      },
+      errors);
+  ASSERT_EQ(errors, 0);
+}
+
+void from_ptr() {
+  int errors = 0;
+  Kokkos::parallel_reduce(
+      Kokkos::RangePolicy(TEST_EXECSPACE(), 0, 1),
+      KOKKOS_LAMBDA(int, int& err) {
+        double a[N];
+        {
+          Kokkos::View<double*, TEST_EXECSPACE> b(&a[0], N);
+          if (b.data() != &a[0]) err++;
+        }
+        {
+          Kokkos::View<double*, TEST_EXECSPACE, Kokkos::MemoryUnmanaged> b(
+              &a[0], N);
+          if (b.data() != &a[0]) err++;
+        }
+        {
+          Kokkos::View<const double*, TEST_EXECSPACE> b(&a[0], N);
+          if (b.data() != &a[0]) err++;
+        }
+        {
+          Kokkos::View<const double*, TEST_EXECSPACE, Kokkos::MemoryUnmanaged>
+              b(&a[0], N);
+          if (b.data() != &a[0]) err++;
+        }
+      },
+      errors);
+  ASSERT_EQ(errors, 0);
+}
+
+KOKKOS_FUNCTION std::nullptr_t& nullptr_ref(std::nullptr_t& val) { return val; }
+
+void from_nullptr_and_0() {
+  int errors = 0;
+  Kokkos::parallel_reduce(
+      Kokkos::RangePolicy(TEST_EXECSPACE(), 0, 1),
+      KOKKOS_LAMBDA(int, int& err) {
+        {
+          Kokkos::View<double*, TEST_EXECSPACE> b(nullptr, 0);
+          if (b.data() != nullptr) err++;
+        }
+        {
+          Kokkos::View<double*, TEST_EXECSPACE, Kokkos::MemoryUnmanaged> b(
+              nullptr, 0);
+          if (b.data() != nullptr) err++;
+        }
+        // need a temporary so we can test reference to nullptr_t
+        // you can't get a non-const ref to nullptr (the variable)
+        std::nullptr_t nullptrtmp = {};
+        {
+          Kokkos::View<const double*, TEST_EXECSPACE> b(nullptr_ref(nullptrtmp),
+                                                        0);
+          if (b.data() != nullptr) err++;
+        }
+        {
+          Kokkos::View<const double*, TEST_EXECSPACE, Kokkos::MemoryUnmanaged>
+              b(nullptr_ref(nullptrtmp), 0);
+          if (b.data() != nullptr) err++;
+        }
+        {
+          Kokkos::View<const double*, TEST_EXECSPACE> b(
+              0, 0);  // NOLINT(modernize-use-nullptr)
+          if (b.data() != nullptr) err++;
+        }
+        {
+          Kokkos::View<const double*, TEST_EXECSPACE, Kokkos::MemoryUnmanaged>
+              b(0, 0);  // NOLINT(modernize-use-nullptr)
+          if (b.data() != nullptr) err++;
+        }
+        {
+          Kokkos::View<const double*, TEST_EXECSPACE> b(
+              NULL, 0);  // NOLINT(modernize-use-nullptr)
+          if (b.data() != nullptr) err++;
+        }
+        {
+          Kokkos::View<const double*, TEST_EXECSPACE, Kokkos::MemoryUnmanaged>
+              b(NULL, 0);  // NOLINT(modernize-use-nullptr)
+          if (b.data() != nullptr) err++;
+        }
+      },
+      errors);
+  ASSERT_EQ(errors, 0);
+}
+
+TEST(TEST_CATEGORY, view_ctor_ptr_convertible) {
+  // FIXME_OPENACC
+#ifdef KOKKOS_ENABLE_OPENACC
+  GTEST_SKIP() << "Known to fail with OpenACC";
+  KOKKOS_IMPL_UNREACHABLE();
+#endif
+  from_array_like();
+  from_carray();
+  from_custom_ptr();
+  from_ptr();
+  from_nullptr_and_0();
+}
+
+}  // namespace
diff --git a/lib/kokkos/core/unit_test/view/TestViewCustomizationAllocationType.hpp b/lib/kokkos/core/unit_test/view/TestViewCustomizationAllocationType.hpp
index da63a8abdd5..205171cf5d2 100644
--- a/lib/kokkos/core/unit_test/view/TestViewCustomizationAllocationType.hpp
+++ b/lib/kokkos/core/unit_test/view/TestViewCustomizationAllocationType.hpp
@@ -251,7 +251,7 @@ void test_deep_copy() {
       KOKKOS_LAMBDA(int i, int j, int& error) {
         for (size_t k = 0; k < size; k++) {
           if (Kokkos::abs(a(i, j)[k] - (i * 100 + j + 0.1 * k)) >
-              Kokkos::Experimental::epsilon_v<float>)
+              Kokkos::epsilon_v<float>)
             error++;
           a(i, j)[k] = i * 200 + j + 0.1 * k;
         }
@@ -291,7 +291,7 @@ void test_deep_copy() {
       KOKKOS_LAMBDA(int i, int j, int& error) {
         for (size_t k = 0; k < size; k++) {
           if (Kokkos::abs(b(i, j)[k] - (i * 200 + j + 0.1 * k)) >
-              Kokkos::Experimental::epsilon_v<float>)
+              Kokkos::epsilon_v<float>)
             error++;
         }
       },
@@ -326,9 +326,7 @@ void test_deep_copy_single_element_view() {
       "view_customization_deep_copy_a", policy,
       KOKKOS_LAMBDA(int, int& error) {
         for (size_t k = 0; k < size; ++k) {
-          if (Kokkos::abs(a()[k] - 0.1 * k) >
-              Kokkos::Experimental::epsilon_v<float>)
-            ++error;
+          if (Kokkos::abs(a()[k] - 0.1 * k) > Kokkos::epsilon_v<float>) ++error;
           a()[k] = k;
         }
       },
@@ -363,8 +361,7 @@ void test_deep_copy_single_element_view() {
       "view_customization_check_pre_deep_copy_b", policy,
       KOKKOS_LAMBDA(int, int& error) {
         for (size_t k = 0; k < size; ++k) {
-          if (Kokkos::abs(b()[k] - k) > Kokkos::Experimental::epsilon_v<float>)
-            ++error;
+          if (Kokkos::abs(b()[k] - k) > Kokkos::epsilon_v<float>) ++error;
         }
       },
       num_errors);
diff --git a/lib/kokkos/core/unit_test/view/TestViewEqualityOperator.hpp b/lib/kokkos/core/unit_test/view/TestViewEqualityOperator.hpp
index fd561f4fd04..f361aae314a 100644
--- a/lib/kokkos/core/unit_test/view/TestViewEqualityOperator.hpp
+++ b/lib/kokkos/core/unit_test/view/TestViewEqualityOperator.hpp
@@ -111,6 +111,17 @@ void test_view_equality_operator() {
         v_0.data());
     ASSERT_TRUE(check_equal(v_0, v_1));
   }
+
+  {
+    using v_t   = Kokkos::View<T[3][5], Kokkos::LayoutLeft, TEST_EXECSPACE>;
+    using col_t = Kokkos::View<T[3], Kokkos::LayoutLeft, TEST_EXECSPACE,
+                               Kokkos::MemoryUnmanaged>;
+
+    v_t v_0("A_layoutleft_extent_rank_eq");
+    auto col_0 = Kokkos::subview(v_0, Kokkos::ALL, 0);
+    col_t alias_to_col_0(col_0.data());
+    ASSERT_TRUE(check_equal(col_0, alias_to_col_0));
+  }
 }
 
 TEST(TEST_CATEGORY, view_equality_operator) { test_view_equality_operator(); }
diff --git a/lib/kokkos/core/unit_test/view/TestViewMDSpanTemplateArgumentEquivalence.cpp b/lib/kokkos/core/unit_test/view/TestViewMDSpanTemplateArgumentEquivalence.cpp
new file mode 100644
index 00000000000..b2c35ef9835
--- /dev/null
+++ b/lib/kokkos/core/unit_test/view/TestViewMDSpanTemplateArgumentEquivalence.cpp
@@ -0,0 +1,83 @@
+// SPDX-License-Identifier: Apache-2.0 WITH LLVM-exception
+// SPDX-FileCopyrightText: Copyright Contributors to the Kokkos project
+
+#include <Kokkos_Macros.hpp>
+#ifdef KOKKOS_ENABLE_EXPERIMENTAL_CXX20_MODULES
+import kokkos.core;
+import kokkos.core_impl;
+#else
+#include <Kokkos_Core.hpp>
+#endif
+
+#include <cstdlib>
+#include <type_traits>
+
+namespace {
+
+#define CHECK_SAME(type) \
+  static_assert(         \
+      std::is_same_v<typename new_view_t::type, typename old_view_t::type>)
+
+template <class T, class Extents, class DataType, class ArrayLayout,
+          class Space, class MemTraits>
+constexpr bool test_equivalence() {
+  using layout_type =
+      typename Kokkos::Impl::LayoutFromArrayLayout<ArrayLayout>::type;
+  using new_view_t =
+      Kokkos::View<T, Extents, layout_type,
+                   Kokkos::Experimental::Accessor<
+                       T, typename Space::memory_space, MemTraits>>;
+  using old_view_t = Kokkos::View<DataType, ArrayLayout, Space, MemTraits>;
+
+  // Primary test: this is equivalent to checking that they derive from the same
+  // BasicView implementation, since mdspan_type comes from BasicView and uses
+  // directly the template args of BasicView
+  CHECK_SAME(mdspan_type);
+
+  // Checking typedefs which come from ViewTraits and not from BasicView
+  // Not currently the same
+  // CHECK_SAME(traits);
+  CHECK_SAME(value_type);
+  CHECK_SAME(const_value_type);
+  CHECK_SAME(non_const_value_type);
+  CHECK_SAME(data_type);
+  CHECK_SAME(const_data_type);
+  CHECK_SAME(non_const_data_type);
+  // Not currently the same
+  // CHECK_SAME(view_tracker_type);
+  CHECK_SAME(array_layout);
+  CHECK_SAME(device_type);
+  CHECK_SAME(execution_space);
+  CHECK_SAME(memory_space);
+  // Not currently the same
+  // CHECK_SAME(memory_traits);
+  CHECK_SAME(host_mirror_space);
+
+  return true;
+}
+
+using LL           = Kokkos::LayoutLeft;
+using LR           = Kokkos::LayoutRight;
+using LS           = Kokkos::LayoutStride;
+using ED           = Kokkos::DefaultExecutionSpace;
+using EH           = Kokkos::DefaultHostExecutionSpace;
+using SH           = Kokkos::HostSpace;
+using SD           = typename Kokkos::DefaultExecutionSpace::memory_space;
+using DD           = typename Kokkos::DefaultExecutionSpace::device_type;
+using f            = float;
+using cf           = const float;
+constexpr size_t d = Kokkos::dynamic_extent;
+
+// clang-format off
+
+static_assert(test_equivalence<f,  Kokkos::dextents<size_t, 0>,         f,          LL, ED, Kokkos::MemoryTraits<>>());
+static_assert(test_equivalence<cf, Kokkos::dextents<size_t, 2>,         cf**,       LS, EH, Kokkos::MemoryTraits<Kokkos::Unmanaged>>());
+static_assert(test_equivalence<f,  Kokkos::extents<size_t, 2, 3>,       f[2][3],    LR, SH, Kokkos::MemoryTraits<Kokkos::Unmanaged | Kokkos::Atomic>>());
+static_assert(test_equivalence<cf, Kokkos::dextents<size_t, 8>,         cf********, LS, SD, Kokkos::MemoryTraits<Kokkos::Atomic | Kokkos::RandomAccess>>());
+static_assert(test_equivalence<f,  Kokkos::extents<size_t, d, d, 2, 3>, f**[2][3],  LR, DD, Kokkos::MemoryTraits<Kokkos::RandomAccess>>());
+// This can't give the same
+//static_assert(test_equivalence<f,  Kokkos::extents<size_t, 3, d, 2, 3>, f**[2][3],     LR, HS, Kokkos::MemoryTraits<Kokkos::RandomAccess>>());
+
+// clang-format on
+
+}  // namespace
diff --git a/lib/kokkos/core/unit_test/view/TestViewMDSpanTemplateArgumentSubview.hpp b/lib/kokkos/core/unit_test/view/TestViewMDSpanTemplateArgumentSubview.hpp
new file mode 100644
index 00000000000..998fe365459
--- /dev/null
+++ b/lib/kokkos/core/unit_test/view/TestViewMDSpanTemplateArgumentSubview.hpp
@@ -0,0 +1,303 @@
+// SPDX-License-Identifier: Apache-2.0 WITH LLVM-exception
+// SPDX-FileCopyrightText: Copyright Contributors to the Kokkos project
+
+#include <gtest/gtest.h>
+
+#include <Kokkos_Macros.hpp>
+#ifdef KOKKOS_ENABLE_EXPERIMENTAL_CXX20_MODULES
+import kokkos.core;
+import kokkos.core_impl;
+#else
+#include <Kokkos_Core.hpp>
+#endif
+#include <cstddef>
+
+namespace {
+
+template <class NewExts, class OldExts>
+constexpr bool check_expected_static_extent_match() {
+  static_assert(OldExts::rank() == NewExts::rank());
+
+  // Only check the last extents - old style Views don't support arbitrary
+  // mixing of static and dynamic extents; thus the new extents could contain
+  // more static values, but never less.
+  static_assert(OldExts::rank_dynamic() >= NewExts::rank_dynamic());
+
+  // Silence warnings about pointless comparison
+  if constexpr (OldExts::rank() > 0) {
+    for (size_t r = OldExts::rank_dynamic(); r < OldExts::rank(); r++)
+      if (OldExts::static_extent(r) != NewExts::static_extent(r)) return false;
+  }
+  return true;
+}
+
+template <class Layout, class... Slices>
+constexpr bool new_subview_retains_padded_layout_old_uses_strided() {
+  if constexpr (std::is_same_v<Layout,
+                               Kokkos::Experimental::layout_right_padded<>>) {
+    if constexpr (sizeof...(Slices) == 4 &&
+                  std::is_same_v<
+                      std::tuple<Slices...>,
+                      std::tuple<Kokkos::ALL_t, Kokkos::ALL_t, Kokkos::ALL_t,
+                                 Kokkos::pair<int, int>>>)
+      return true;
+    if constexpr (sizeof...(Slices) == 8 &&
+                  std::is_same_v<
+                      std::tuple<Slices...>,
+                      std::tuple<Kokkos::ALL_t, Kokkos::ALL_t, Kokkos::ALL_t,
+                                 Kokkos::ALL_t, Kokkos::ALL_t, Kokkos::ALL_t,
+                                 Kokkos::ALL_t, Kokkos::pair<int, int>>>)
+      return true;
+  }
+  return false;
+}
+
+// Compare behavior of View with mdspan style args with View with classic args
+template <class V, class... Slices>
+void compare_subview(V v, Slices... slices) {
+  using old_view_t =
+      Kokkos::View<typename V::data_type, typename V::array_layout,
+                   typename V::memory_space, typename V::memory_traits>;
+  old_view_t old_v = v;
+
+  auto old_sub = Kokkos::subview(old_v, slices...);
+  auto new_sub = Kokkos::subview(v, slices...);
+
+  using old_sub_t = decltype(old_sub);
+  using new_sub_t = decltype(new_sub);
+
+  using mdspan_sub_t = decltype(Kokkos::submdspan(
+      std::declval<typename V::mdspan_type>(),
+      Kokkos::Impl::transform_kokkos_slice_to_mdspan_slice(
+          Kokkos::Impl::convert_to_kokkos_pair_if_std_pair(slices))...));
+  static_assert(std::is_same_v<mdspan_sub_t, typename new_sub_t::mdspan_type>);
+
+  static_assert(
+      std::is_same_v<typename new_sub_t::index_type, typename V::index_type>);
+  static_assert(
+      check_expected_static_extent_match<typename new_sub_t::extents_type,
+                                         typename old_sub_t::extents_type>());
+
+  ASSERT_EQ(old_sub.extents(), new_sub.extents());
+  ASSERT_EQ(old_sub.data(), new_sub.data());
+  // Comparing the return type is a bit iffy for rank 1 (and technically 0)
+  // mdspan drops down to plain layout_left/right instead of returning padded
+  // layouts when the original View had padded layouts since for rank-0/1 there
+  // can't be padding. Thus the new View will also drop to those guys, while the
+  // old View maintains padded layouts.
+  if constexpr (new_sub_t::rank() < 2) {
+    if constexpr (std::is_same_v<typename old_sub_t::layout_type,
+                                 Kokkos::Experimental::layout_right_padded<>>) {
+      static_assert(std::is_same_v<Kokkos::layout_right,
+                                   typename new_sub_t::layout_type>);
+    } else if constexpr (std::is_same_v<
+                             typename old_sub_t::layout_type,
+                             Kokkos::Experimental::layout_left_padded<>>) {
+      static_assert(
+          std::is_same_v<Kokkos::layout_left, typename new_sub_t::layout_type>);
+    } else {
+      static_assert(std::is_same_v<typename old_sub_t::layout_type,
+                                   typename new_sub_t::layout_type>);
+    }
+  } else {  // new_sub_t::rank() >= 2
+    // Deal with the case where submdspan and thus subview with new style args
+    // optimizes return type better and does not fall back to layout_stride.
+    if constexpr (new_subview_retains_padded_layout_old_uses_strided<
+                      typename V::layout_type, Slices...>()) {
+      static_assert(!std::is_same_v<typename old_sub_t::layout_type,
+                                    typename new_sub_t::layout_type>);
+      static_assert(std::is_same_v<typename old_sub_t::layout_type,
+                                   Kokkos::layout_stride>);
+    } else {
+      static_assert(std::is_same_v<typename old_sub_t::layout_type,
+                                   typename new_sub_t::layout_type>);
+    }
+  }
+}
+
+// TODO: full_extent is not yet supported as an argument for subview with the
+// old View style
+
+constexpr std::pair<int, int> pair00    = {0, 0};
+constexpr Kokkos::pair<int, int> pair37 = {3, 7};
+constexpr Kokkos::ALL_t all{};
+
+template <class V>
+  requires(V::rank() == 1)
+void test_subview_args(V v) {
+  compare_subview(v, all);
+  compare_subview(v, pair00);
+  if (v.extent(0) != 0) {
+    compare_subview(v, 0);
+    compare_subview(v, pair37);
+  }
+}
+
+template <class V>
+  requires(V::rank() == 2)
+void test_subview_args(V v) {
+  compare_subview(v, pair00, 1);
+  compare_subview(v, pair00, pair00);
+  compare_subview(v, pair00, all);
+  compare_subview(v, all, 1);
+  compare_subview(v, all, pair00);
+  compare_subview(v, all, all);
+  if (v.extent(0) != 0) {
+    compare_subview(v, 0, 1);
+    compare_subview(v, 0, pair37);
+    compare_subview(v, 0, all);
+    compare_subview(v, pair37, 1);
+    compare_subview(v, pair37, pair37);
+    compare_subview(v, pair37, all);
+    compare_subview(v, all, 1);
+    compare_subview(v, all, pair37);
+    compare_subview(v, all, all);
+  }
+}
+
+template <class V>
+  requires(V::rank() == 4)
+void test_subview_args(V v) {
+  compare_subview(v, pair00, 3, all, 1);
+  compare_subview(v, pair00, pair37, 4, pair00);
+  compare_subview(v, pair00, all, all, all);
+  compare_subview(v, all, 1, 3, 4);
+  compare_subview(v, all, 2, pair00, 1);
+  compare_subview(v, all, pair37, all, all);
+  if (v.extent(0) != 0) {
+    compare_subview(v, 0, all, pair37, 1);
+    compare_subview(v, 0, 3, 3, pair37);
+    compare_subview(v, 0, pair37, pair37, all);
+    compare_subview(v, pair37, all, all, 1);
+    compare_subview(v, pair37, 3, 3, pair37);
+    compare_subview(v, pair37, all, all, all);
+    compare_subview(v, all, pair37, all, 1);
+    compare_subview(v, all, all, all, pair37);
+    compare_subview(v, all, 1, 3, all);
+  }
+}
+
+template <class V>
+  requires(V::rank() == 8)
+void test_subview_args(V v) {
+  compare_subview(v, pair00, 3, 3, all, 1, 1, 1, 1);
+  compare_subview(v, pair00, 3, all, pair37, all, pair37, 4, pair00);
+  compare_subview(v, pair00, all, all, all, all, all, all, all);
+  compare_subview(v, all, 1, 2, 3, 4, 5, 6, 6);
+  compare_subview(v, all, 2, pair00, all, 3, 4, pair37, 1);
+  compare_subview(v, all, pair37, all, all, all, all, all, all);
+  if (v.extent(0) != 0) {
+    compare_subview(v, 0, all, pair37, 3, 5, all, pair37, 1);
+    compare_subview(v, 0, 3, 3, 4, 5, 1, 3, pair37);
+    compare_subview(v, 0, all, all, 3, pair37, pair37, pair37, all);
+    compare_subview(v, pair37, all, pair37, all, 3, pair37, all, 1);
+    compare_subview(v, pair37, 3, all, 3, all, pair37, 3, pair37);
+    compare_subview(v, pair37, all, all, all, all, all, all, all);
+    compare_subview(v, all, pair37, pair37, all, 3, 5, all, 1);
+// Newer GCC produces warnings deep inside mdspan for these cases
+// The warnings are a false positive where access to a staticly
+// sized array with an r>=size is only protected by a runtime
+// condition.
+#if !(defined(KOKKOS_COMPILER_GNU) && __GNUC__ > 11)
+    compare_subview(v, all, all, all, all, all, all, all, pair37);
+    compare_subview(v, all, all, 1, all, all, pair37, 3, all);
+#endif
+  }
+}
+
+constexpr size_t dyn = Kokkos::dynamic_extent;
+
+template <class E, class A>
+void test_subview_expand(const E& exts, const A& acc) {
+  using T    = typename A::element_type;
+  auto alloc = Kokkos::view_alloc("TestView");
+  {
+    using layout_t = Kokkos::Experimental::layout_left_padded<dyn>;
+    using map_t    = typename layout_t::mapping<E>;
+    test_subview_args(Kokkos::View<T, E, layout_t, A>(alloc, map_t(exts), acc));
+  }
+  {
+    using layout_t = Kokkos::Experimental::layout_right_padded<dyn>;
+    using map_t    = typename layout_t::mapping<E>;
+    test_subview_args(Kokkos::View<T, E, layout_t, A>(alloc, map_t(exts), acc));
+  }
+}
+}  // namespace
+
+TEST(TEST_CATEGORY, view_mdspan_args_subview) {
+  using mem_t = typename TEST_EXECSPACE::memory_space;
+  // rank 1
+  test_subview_expand(
+      Kokkos::dextents<int, 1>(10),
+      Kokkos::Experimental::Accessor<float, mem_t, Kokkos::MemoryTraits<>>());
+  test_subview_expand(
+      Kokkos::dextents<int64_t, 1>(0),
+      Kokkos::Experimental::Accessor<float, mem_t,
+                                     Kokkos::MemoryTraits<Kokkos::Atomic>>());
+  test_subview_expand(
+      Kokkos::extents<unsigned, 10>(),
+      Kokkos::Experimental::Accessor<float, mem_t, Kokkos::MemoryTraits<>>());
+  test_subview_expand(
+      Kokkos::extents<unsigned, 0>(),
+      Kokkos::Experimental::Accessor<float, mem_t, Kokkos::MemoryTraits<>>());
+
+  // rank 2
+  test_subview_expand(
+      Kokkos::dextents<int, 2>(10, 20),
+      Kokkos::Experimental::Accessor<float, mem_t, Kokkos::MemoryTraits<>>());
+  test_subview_expand(
+      Kokkos::dextents<int64_t, 2>(0, 20),
+      Kokkos::Experimental::Accessor<float, mem_t,
+                                     Kokkos::MemoryTraits<Kokkos::Atomic>>());
+  test_subview_expand(
+      Kokkos::extents<unsigned, dyn, 10>(10),
+      Kokkos::Experimental::Accessor<float, mem_t, Kokkos::MemoryTraits<>>());
+  test_subview_expand(
+      Kokkos::extents<unsigned, 0, 20>(),
+      Kokkos::Experimental::Accessor<float, mem_t, Kokkos::MemoryTraits<>>());
+  test_subview_expand(
+      Kokkos::extents<uint64_t, dyn, 20>(10),
+      Kokkos::Experimental::Accessor<float, mem_t,
+                                     Kokkos::MemoryTraits<Kokkos::Atomic>>());
+
+  // rank 4
+  test_subview_expand(
+      Kokkos::dextents<int, 4>(10, 20, 30, 40),
+      Kokkos::Experimental::Accessor<float, mem_t, Kokkos::MemoryTraits<>>());
+  test_subview_expand(
+      Kokkos::dextents<int64_t, 4>(0, 20, 30, 40),
+      Kokkos::Experimental::Accessor<float, mem_t,
+                                     Kokkos::MemoryTraits<Kokkos::Atomic>>());
+  test_subview_expand(
+      Kokkos::extents<unsigned, dyn, dyn, dyn, 40>(10, 20, 30),
+      Kokkos::Experimental::Accessor<float, mem_t, Kokkos::MemoryTraits<>>());
+  test_subview_expand(
+      Kokkos::extents<unsigned, 0, 20, 30, 40>(),
+      Kokkos::Experimental::Accessor<float, mem_t, Kokkos::MemoryTraits<>>());
+  test_subview_expand(
+      Kokkos::extents<uint64_t, dyn, 20, 30, 40>(10),
+      Kokkos::Experimental::Accessor<float, mem_t,
+                                     Kokkos::MemoryTraits<Kokkos::Atomic>>());
+
+  // rank 8
+  // using 7 for every extent so we don't use too much memory and its the
+  // minimum size to work with pair37
+  test_subview_expand(
+      Kokkos::dextents<int, 8>(7, 7, 7, 7, 7, 7, 7, 7),
+      Kokkos::Experimental::Accessor<float, mem_t, Kokkos::MemoryTraits<>>());
+  test_subview_expand(
+      Kokkos::dextents<int64_t, 8>(0, 7, 7, 7, 7, 7, 7, 7),
+      Kokkos::Experimental::Accessor<float, mem_t,
+                                     Kokkos::MemoryTraits<Kokkos::Atomic>>());
+  test_subview_expand(
+      Kokkos::extents<unsigned, dyn, dyn, dyn, dyn, dyn, dyn, dyn, 7>(
+          7, 7, 7, 7, 7, 7, 7),
+      Kokkos::Experimental::Accessor<float, mem_t, Kokkos::MemoryTraits<>>());
+  test_subview_expand(
+      Kokkos::extents<unsigned, 0, 7, 7, 7, 7, 7, 7, 7>(),
+      Kokkos::Experimental::Accessor<float, mem_t, Kokkos::MemoryTraits<>>());
+  test_subview_expand(
+      Kokkos::extents<uint64_t, dyn, dyn, dyn, 7, 7, 7, 7, 7>(7, 7, 7),
+      Kokkos::Experimental::Accessor<float, mem_t,
+                                     Kokkos::MemoryTraits<Kokkos::Atomic>>());
+}
diff --git a/lib/kokkos/core/unit_test/view/TestViewMDSpanTemplateArgumentTypeDefs.cpp b/lib/kokkos/core/unit_test/view/TestViewMDSpanTemplateArgumentTypeDefs.cpp
new file mode 100644
index 00000000000..6dcceacd750
--- /dev/null
+++ b/lib/kokkos/core/unit_test/view/TestViewMDSpanTemplateArgumentTypeDefs.cpp
@@ -0,0 +1,170 @@
+// SPDX-License-Identifier: Apache-2.0 WITH LLVM-exception
+// SPDX-FileCopyrightText: Copyright Contributors to the Kokkos project
+
+#include <Kokkos_Macros.hpp>
+#ifdef KOKKOS_ENABLE_EXPERIMENTAL_CXX20_MODULES
+import kokkos.core;
+import kokkos.core_impl;
+#else
+#include <Kokkos_Core.hpp>
+#endif
+
+#include <cstdlib>
+#include <type_traits>
+
+namespace {
+
+template <class T, class Extents, class Layout, class MemSpace, class MemTraits>
+constexpr bool test_create_mirror_types() {
+  using view_t =
+      Kokkos::View<T, Extents, Layout,
+                   Kokkos::Experimental::Accessor<T, MemSpace, MemTraits>>;
+  constexpr bool host_accessible =
+      Kokkos::SpaceAccessibility<Kokkos::DefaultHostExecutionSpace,
+                                 MemSpace>::accessible;
+
+  constexpr bool const_T = std::is_const_v<T>;
+
+  using host_mirror_space_t =
+      std::conditional_t<host_accessible, MemSpace, Kokkos::HostSpace>;
+
+  using create_mirror_t = std::conditional_t<
+      host_accessible && !const_T, view_t,
+      Kokkos::View<std::remove_const_t<T>, Extents, Layout,
+                   Kokkos::Experimental::Accessor<std::remove_const_t<T>,
+                                                  host_mirror_space_t,
+                                                  Kokkos::MemoryTraits<>>>>;
+
+  using create_mirror_view_t = std::conditional_t<
+      host_accessible, view_t,
+      Kokkos::View<std::remove_const_t<T>, Extents, Layout,
+                   Kokkos::Experimental::Accessor<std::remove_const_t<T>,
+                                                  host_mirror_space_t,
+                                                  Kokkos::MemoryTraits<>>>>;
+
+  static_assert(std::is_same_v<create_mirror_t, decltype(Kokkos::create_mirror(
+                                                    std::declval<view_t>()))>);
+  static_assert(
+      std::is_same_v<create_mirror_t, decltype(Kokkos::create_mirror_view(
+                                          std::declval<view_t>()))>);
+  static_assert(std::is_same_v<create_mirror_view_t,
+                               decltype(Kokkos::create_mirror_view_and_copy(
+                                   std::declval<view_t>()))>);
+
+  using host_create_mirror_t = Kokkos::View<
+      std::remove_const_t<T>, Extents, Layout,
+      Kokkos::Experimental::Accessor<std::remove_const_t<T>, Kokkos::HostSpace,
+                                     Kokkos::MemoryTraits<>>>;
+  static_assert(std::is_same_v<host_create_mirror_t,
+                               decltype(Kokkos::create_mirror(
+                                   Kokkos::HostSpace(), view_t()))>);
+  using host_create_mirror_view_t = std::conditional_t<
+      std::is_same_v<Kokkos::HostSpace, MemSpace>, view_t,
+      Kokkos::View<std::remove_const_t<T>, Extents, Layout,
+                   Kokkos::Experimental::Accessor<std::remove_const_t<T>,
+                                                  Kokkos::HostSpace,
+                                                  Kokkos::MemoryTraits<>>>>;
+  static_assert(std::is_same_v<host_create_mirror_view_t,
+                               decltype(Kokkos::create_mirror_view(
+                                   Kokkos::HostSpace(), view_t()))>);
+  static_assert(std::is_same_v<host_create_mirror_view_t,
+                               decltype(Kokkos::create_mirror_view_and_copy(
+                                   Kokkos::HostSpace(), view_t()))>);
+
+#ifdef KOKKOS_HAS_SHARED_SPACE
+  using shared_create_mirror_t = Kokkos::View<
+      std::remove_const_t<T>, Extents, Layout,
+      Kokkos::Experimental::Accessor<
+          std::remove_const_t<T>, Kokkos::SharedSpace, Kokkos::MemoryTraits<>>>;
+  using shared_create_mirror_view_t = std::conditional_t<
+      std::is_same_v<MemSpace, Kokkos::SharedSpace>, view_t,
+      Kokkos::View<std::remove_const_t<T>, Extents, Layout,
+                   Kokkos::Experimental::Accessor<std::remove_const_t<T>,
+                                                  Kokkos::SharedSpace,
+                                                  Kokkos::MemoryTraits<>>>>;
+  static_assert(std::is_same_v<shared_create_mirror_t,
+                               decltype(Kokkos::create_mirror(
+                                   Kokkos::SharedSpace(), view_t()))>);
+  static_assert(std::is_same_v<shared_create_mirror_view_t,
+                               decltype(Kokkos::create_mirror_view(
+                                   Kokkos::SharedSpace(), view_t()))>);
+  static_assert(std::is_same_v<shared_create_mirror_view_t,
+                               decltype(Kokkos::create_mirror_view_and_copy(
+                                   Kokkos::SharedSpace(), view_t()))>);
+#endif
+  return true;
+}
+
+template <class T, class Extents, class Layout, class MemSpace, class MemTraits>
+constexpr bool test_typedefs() {
+  using view_t =
+      Kokkos::View<T, Extents, Layout,
+                   Kokkos::Experimental::Accessor<T, MemSpace, MemTraits>>;
+  static_assert(std::is_same_v<view_t, typename view_t::type>);
+
+  using const_view_t = Kokkos::View<
+      const T, Extents, Layout,
+      Kokkos::Experimental::Accessor<const T, MemSpace, MemTraits>>;
+  static_assert(std::is_same_v<const_view_t, typename view_t::const_type>);
+
+  using non_const_view_t =
+      Kokkos::View<std::remove_const_t<T>, Extents, Layout,
+                   Kokkos::Experimental::Accessor<std::remove_const_t<T>,
+                                                  MemSpace, MemTraits>>;
+  static_assert(
+      std::is_same_v<non_const_view_t, typename view_t::non_const_type>);
+
+  return true;
+}
+
+template <class T, class Extents, class Layout, class MemSpace, class MemTraits>
+constexpr bool test_derived_types() {
+  constexpr bool typedef_result =
+      test_typedefs<T, Extents, Layout, MemSpace, MemTraits>();
+
+  if constexpr (MemTraits::is_atomic) {
+    return typedef_result;
+  } else {
+    return typedef_result &&
+           test_create_mirror_types<T, Extents, Layout, MemSpace, MemTraits>();
+  }
+}
+
+using LL           = Kokkos::layout_left;
+using LR           = Kokkos::layout_right;
+using SH           = Kokkos::HostSpace;
+using SD           = typename Kokkos::DefaultExecutionSpace::memory_space;
+using f            = float;
+using cf           = const float;
+constexpr size_t d = Kokkos::dynamic_extent;
+
+// clang-format off
+
+static_assert(test_derived_types<f,  Kokkos::dextents<unsigned, 0>,         LL, SD, Kokkos::MemoryTraits<>>());
+static_assert(test_derived_types<cf, Kokkos::dextents<unsigned, 2>,         LR, SD, Kokkos::MemoryTraits<Kokkos::Unmanaged>>());
+static_assert(test_derived_types<f,  Kokkos::extents<unsigned, 2, 3>,       LL, SD, Kokkos::MemoryTraits<Kokkos::Unmanaged | Kokkos::Atomic>>());
+static_assert(test_derived_types<cf, Kokkos::dextents<unsigned, 8>,         LR, SD, Kokkos::MemoryTraits<Kokkos::Atomic | Kokkos::RandomAccess>>());
+static_assert(test_derived_types<f,  Kokkos::extents<unsigned, d, d, 2, 3>, LL, SD, Kokkos::MemoryTraits<Kokkos::RandomAccess>>());
+
+// FIXME_OPENACC, FIXME_NVHPC This particular case causes internal compiler errors with NVHPC 23.7
+#ifndef KOKKOS_ENABLE_OPENACC
+static_assert(test_derived_types<f,  Kokkos::dextents<unsigned, 0>,         LL, SH, Kokkos::MemoryTraits<>>());
+#endif
+static_assert(test_derived_types<cf, Kokkos::dextents<unsigned, 2>,         LR, SH, Kokkos::MemoryTraits<Kokkos::Unmanaged>>());
+static_assert(test_derived_types<f,  Kokkos::extents<unsigned, 2, 3>,       LL, SH, Kokkos::MemoryTraits<Kokkos::Unmanaged | Kokkos::Atomic>>());
+static_assert(test_derived_types<cf, Kokkos::dextents<unsigned, 8>,         LR, SH, Kokkos::MemoryTraits<Kokkos::Atomic | Kokkos::RandomAccess>>());
+static_assert(test_derived_types<f,  Kokkos::extents<unsigned, d, d, 2, 3>, LL, SH, Kokkos::MemoryTraits<Kokkos::RandomAccess>>());
+
+#ifdef KOKKOS_HAS_SHARED_SPACE
+using SS = Kokkos::SharedSpace;
+
+static_assert(test_derived_types<f,  Kokkos::dextents<unsigned, 0>,         LL, SS, Kokkos::MemoryTraits<>>());
+static_assert(test_derived_types<cf, Kokkos::dextents<unsigned, 2>,         LR, SS, Kokkos::MemoryTraits<Kokkos::Unmanaged>>());
+static_assert(test_derived_types<f,  Kokkos::extents<unsigned, 2, 3>,       LL, SS, Kokkos::MemoryTraits<Kokkos::Unmanaged | Kokkos::Atomic>>());
+static_assert(test_derived_types<cf, Kokkos::dextents<unsigned, 8>,         LR, SS, Kokkos::MemoryTraits<Kokkos::Atomic | Kokkos::RandomAccess>>());
+static_assert(test_derived_types<f,  Kokkos::extents<unsigned, d, d, 2, 3>, LL, SS, Kokkos::MemoryTraits<Kokkos::RandomAccess>>());
+#endif
+
+// clang-format on
+
+}  // namespace
diff --git a/lib/kokkos/example/build_cmake_installed_modules/cmake_example.cpp b/lib/kokkos/example/build_cmake_installed_modules/cmake_example.cpp
index f2958ad9ede..13e1b406ef2 100644
--- a/lib/kokkos/example/build_cmake_installed_modules/cmake_example.cpp
+++ b/lib/kokkos/example/build_cmake_installed_modules/cmake_example.cpp
@@ -1,15 +1,17 @@
 // SPDX-License-Identifier: Apache-2.0 WITH LLVM-exception
 // SPDX-FileCopyrightText: Copyright Contributors to the Kokkos project
 
-// Replaces the usual #include <Kokkos_Core.hpp>
-import kokkos.core;
+#include <iostream>
+
 // We don't get any transitive includes or macro definitions when importing
 // C++20 modules. Since pretty much every Kokkos-based code needs configuration
 // macros, it's recommended to always include Kokkos_Macros.hpp. In this
 // example, we need it for KOKKOS_LAMBDA in particular.
 #include <Kokkos_Macros.hpp>
 
-#include <iostream>
+// Replaces the usual #include <Kokkos_Core.hpp>. For some compilers, it's
+// important not to include any headers after importing the module.
+import kokkos.core;
 
 int main(int argc, char* argv[]) {
   Kokkos::initialize(argc, argv);
diff --git a/lib/kokkos/example/tutorial/launch_bounds/launch_bounds_reduce.cpp b/lib/kokkos/example/tutorial/launch_bounds/launch_bounds_reduce.cpp
index 8657faac35f..c4651266294 100644
--- a/lib/kokkos/example/tutorial/launch_bounds/launch_bounds_reduce.cpp
+++ b/lib/kokkos/example/tutorial/launch_bounds/launch_bounds_reduce.cpp
@@ -2,7 +2,6 @@
 // SPDX-FileCopyrightText: Copyright Contributors to the Kokkos project
 
 #include <Kokkos_Core.hpp>
-#include <cstdio>
 
 //
 // First reduction (parallel_reduce) example:
@@ -17,8 +16,8 @@ struct collision {
   // We use parallel_reduce to count the total collisions
   // Note that we're just counting collisions within the 10 generated
   // one i.
-  // This function was chosen as one that very simply can increase the
-  // register count.
+  // The body keeps many scalars active (illustrative workload only; how that
+  // maps to occupancy or register use is backend- and toolchain-specific).
   using value_type = int;
 
   KOKKOS_INLINE_FUNCTION
@@ -101,32 +100,41 @@ int main(int argc, char* argv[]) {
   Kokkos::initialize(argc, argv);
   const int n = 10000;
 
-  // Compute and count hash collisions in
-  // parallel, using Kokkos.
+  // Compute and count hash collisions in parallel, using Kokkos.
   // This is not really a useful algorithm, but it demonstrates the
   // LaunchBounds functionality
-  int sum1 = 0;
-  int sum2 = 0;
+  int sum_default = 0;
+  int sum_bounds  = 0;
 
-  // Without LaunchBounds, the kernel uses 56 registers
-  Kokkos::parallel_reduce(n, collision(), sum1);
+  // Default reduction (no LaunchBounds trait on the range policy).
+  Kokkos::parallel_reduce(n, collision(), sum_default);
+
+  // Same reduction with LaunchBounds<512, min_blocks> carried on the policy.
+  // That is only a hint; resource usage and correctness should be verified on
+  // your target GPU and Kokkos build.
+  const int min_blocks =
+#if defined(KOKKOS_ARCH_TURING75) || defined(KOKKOS_ARCH_ADA89) || \
+    defined(KOKKOS_ARCH_AMPERE86)
+      // We only use 2 blocks to stay below 1024 threads per SM.
+      2;
+#else
+      // We have a maximum of 2048 resident threads per SM.
+      4;
+#endif
 
-  // With LaunchBounds, we can reduce the register usage to 32
   Kokkos::parallel_reduce(
-      Kokkos::RangePolicy<Kokkos::LaunchBounds<512, 4>>(0, n), collision(),
-      sum2);
+      Kokkos::RangePolicy<Kokkos::LaunchBounds<512, min_blocks>>(0, n),
+      collision(), sum_bounds);
 
-  printf(
+  Kokkos::printf(
       "Number of collisions, "
       "computed in parallel, is %i\n",
-      sum1);
+      sum_default);
 
-  if (sum1 != sum2) {
-    printf("Uh-oh! Results do not match\n");
-    return -1;
+  if (sum_default != sum_bounds) {
+    Kokkos::printf("Uh-oh! Results do not match\n");
   }
 
   Kokkos::finalize();
-
   return 0;
 }
diff --git a/lib/kokkos/simd/CMakeLists.txt b/lib/kokkos/simd/CMakeLists.txt
index 6f7d12b0d51..b3d606fa4e2 100644
--- a/lib/kokkos/simd/CMakeLists.txt
+++ b/lib/kokkos/simd/CMakeLists.txt
@@ -2,5 +2,8 @@ if(NOT Kokkos_INSTALL_TESTING)
   add_subdirectory(src)
 endif()
 
-kokkos_add_test_directories(unit_tests)
-kokkos_add_benchmark_directories(perf_tests)
+# FIXME_NEXTSILICON: unimplemented
+if(NOT KOKKOS_ENABLE_NEXTSILICON)
+  kokkos_add_test_directories(unit_tests)
+  kokkos_add_benchmark_directories(perf_tests)
+endif()
diff --git a/lib/kokkos/simd/src/Kokkos_SIMD.hpp b/lib/kokkos/simd/src/Kokkos_SIMD.hpp
index 3d42554b752..0eb8b37b683 100644
--- a/lib/kokkos/simd/src/Kokkos_SIMD.hpp
+++ b/lib/kokkos/simd/src/Kokkos_SIMD.hpp
@@ -192,15 +192,6 @@ using native_abi = typename ForSpace<Space>::template simd_abi<T, N>;
 
 }  // namespace Impl
 
-#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4
-template <class T, class Space>
-using ForSpace =
-    typename Impl::ForSpace<typename Space::execution_space>::template type<T>;
-
-template <class T>
-using native = ForSpace<T, Kokkos::DefaultExecutionSpace>;
-#endif
-
 }  // namespace simd_abi
 
 template <class T, Impl::simd_size_t N = 0>
@@ -227,9 +218,9 @@ simd_unchecked_load(const T* ptr,
   return simd_unchecked_load<basic_simd<T, simd_abi::scalar>>(ptr, flag);
 }
 
-template <std::ranges::contiguous_range R, Impl::SimdIntegral I,
-          typename... Flags, typename T = std::ranges::range_value_t<R>>
-  requires std::ranges::sized_range<R> &&
+template <Impl::Ranges::contiguous_range R, Impl::SimdIntegral I,
+          typename... Flags, typename T = Impl::Ranges::range_value_t<R>>
+  requires Impl::Ranges::sized_range<R> &&
            Impl::NonScalarAbi<simd_abi::Impl::host_fixed_native<T>>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION auto unchecked_gather_from(
     R&& in, const I& indices, simd_flags<Flags...> flag = simd_flag_default) {
@@ -237,9 +228,9 @@ KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION auto unchecked_gather_from(
       basic_simd<T, simd_abi::Impl::host_fixed_native<T>>>(in, indices, flag);
 }
 
-template <std::ranges::contiguous_range R, Impl::SimdIntegral I,
-          typename... Flags, typename T = std::ranges::range_value_t<R>>
-  requires std::ranges::sized_range<R> &&
+template <Impl::Ranges::contiguous_range R, Impl::SimdIntegral I,
+          typename... Flags, typename T = Impl::Ranges::range_value_t<R>>
+  requires Impl::Ranges::sized_range<R> &&
            Impl::ScalarAbi<simd_abi::Impl::host_fixed_native<T>>
 KOKKOS_FORCEINLINE_FUNCTION auto unchecked_gather_from(
     R&& in, const I& indices, simd_flags<Flags...> flag = simd_flag_default) {
@@ -247,9 +238,9 @@ KOKKOS_FORCEINLINE_FUNCTION auto unchecked_gather_from(
                                                                 flag);
 }
 
-template <std::ranges::contiguous_range R, Impl::SimdIntegral I,
-          typename... Flags, typename T = std::ranges::range_value_t<R>>
-  requires std::ranges::sized_range<R> &&
+template <Impl::Ranges::contiguous_range R, Impl::SimdIntegral I,
+          typename... Flags, typename T = Impl::Ranges::range_value_t<R>>
+  requires Impl::Ranges::sized_range<R> &&
            Impl::NonScalarAbi<simd_abi::Impl::host_fixed_native<T>>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION auto unchecked_gather_from(
     R&& in, const typename I::mask_type& mask, const I& indices,
@@ -259,9 +250,9 @@ KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION auto unchecked_gather_from(
                                                            flag);
 }
 
-template <std::ranges::contiguous_range R, Impl::SimdIntegral I,
-          typename... Flags, typename T = std::ranges::range_value_t<R>>
-  requires std::ranges::sized_range<R> &&
+template <Impl::Ranges::contiguous_range R, Impl::SimdIntegral I,
+          typename... Flags, typename T = Impl::Ranges::range_value_t<R>>
+  requires Impl::Ranges::sized_range<R> &&
            Impl::ScalarAbi<simd_abi::Impl::host_fixed_native<T>>
 KOKKOS_FORCEINLINE_FUNCTION auto unchecked_gather_from(
     R&& in, const typename I::mask_type& mask, const I& indices,
@@ -270,9 +261,9 @@ KOKKOS_FORCEINLINE_FUNCTION auto unchecked_gather_from(
                                                                 indices, flag);
 }
 
-template <std::ranges::contiguous_range R, Impl::SimdIntegral I,
-          typename... Flags, typename T = std::ranges::range_value_t<R>>
-  requires std::ranges::sized_range<R> &&
+template <Impl::Ranges::contiguous_range R, Impl::SimdIntegral I,
+          typename... Flags, typename T = Impl::Ranges::range_value_t<R>>
+  requires Impl::Ranges::sized_range<R> &&
            Impl::NonScalarAbi<simd_abi::Impl::host_fixed_native<T>>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION auto partial_gather_from(
     R&& in, const I& indices, simd_flags<Flags...> flag = simd_flag_default) {
@@ -280,9 +271,9 @@ KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION auto partial_gather_from(
       basic_simd<T, simd_abi::Impl::host_fixed_native<T>>>(in, indices, flag);
 }
 
-template <std::ranges::contiguous_range R, Impl::SimdIntegral I,
-          typename... Flags, typename T = std::ranges::range_value_t<R>>
-  requires std::ranges::sized_range<R> &&
+template <Impl::Ranges::contiguous_range R, Impl::SimdIntegral I,
+          typename... Flags, typename T = Impl::Ranges::range_value_t<R>>
+  requires Impl::Ranges::sized_range<R> &&
            Impl::ScalarAbi<simd_abi::Impl::host_fixed_native<T>>
 KOKKOS_FORCEINLINE_FUNCTION auto partial_gather_from(
     R&& in, const I& indices, simd_flags<Flags...> flag = simd_flag_default) {
@@ -290,9 +281,9 @@ KOKKOS_FORCEINLINE_FUNCTION auto partial_gather_from(
                                                               flag);
 }
 
-template <std::ranges::contiguous_range R, Impl::SimdIntegral I,
-          typename... Flags, typename T = std::ranges::range_value_t<R>>
-  requires std::ranges::sized_range<R> &&
+template <Impl::Ranges::contiguous_range R, Impl::SimdIntegral I,
+          typename... Flags, typename T = Impl::Ranges::range_value_t<R>>
+  requires Impl::Ranges::sized_range<R> &&
            Impl::NonScalarAbi<simd_abi::Impl::host_fixed_native<T>>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION auto partial_gather_from(
     R&& in, const typename I::mask_type& mask, const I& indices,
@@ -302,9 +293,9 @@ KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION auto partial_gather_from(
                                                            flag);
 }
 
-template <std::ranges::contiguous_range R, Impl::SimdIntegral I,
-          typename... Flags, typename T = std::ranges::range_value_t<R>>
-  requires std::ranges::sized_range<R> &&
+template <Impl::Ranges::contiguous_range R, Impl::SimdIntegral I,
+          typename... Flags, typename T = Impl::Ranges::range_value_t<R>>
+  requires Impl::Ranges::sized_range<R> &&
            Impl::ScalarAbi<simd_abi::Impl::host_fixed_native<T>>
 KOKKOS_FORCEINLINE_FUNCTION auto partial_gather_from(
     R&& in, const typename I::mask_type& mask, const I& indices,
diff --git a/lib/kokkos/simd/src/Kokkos_SIMD_AVX2.hpp b/lib/kokkos/simd/src/Kokkos_SIMD_AVX2.hpp
index 4ef953576df..f0e46b698da 100644
--- a/lib/kokkos/simd/src/Kokkos_SIMD_AVX2.hpp
+++ b/lib/kokkos/simd/src/Kokkos_SIMD_AVX2.hpp
@@ -805,46 +805,24 @@ class basic_simd<double, simd_abi::avx2_fixed_size<4>> {
             gen(std::integral_constant<Impl::simd_size_t, 1>()),
             gen(std::integral_constant<Impl::simd_size_t, 2>()),
             gen(std::integral_constant<Impl::simd_size_t, 3>()))) {}
-  template <typename FlagType>
+  template <typename... Flags>
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit basic_simd(
-      const value_type* ptr, FlagType) noexcept {
-    if constexpr (std::is_same_v<FlagType,
+      const value_type* ptr, simd_flags<Flags...> = {}) noexcept {
+    if constexpr (std::is_same_v<simd_flags<Flags...>,
                                  simd_flags<simd_alignment_vector_aligned>>) {
       m_value = _mm256_load_pd(ptr);
     } else {
       m_value = _mm256_loadu_pd(ptr);
     }
   }
-  template <typename FlagType>
+  template <typename... Flags>
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit basic_simd(
-      const value_type* ptr, mask_type const& mask, FlagType) noexcept {
+      const value_type* ptr, mask_type const& mask,
+      simd_flags<Flags...> = {}) noexcept {
     m_value = _mm256_maskload_pd(
         ptr, _mm256_castpd_si256(static_cast<__m256d>(mask)));
   }
 
-#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_load() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_from(value_type const* ptr,
-                                                       element_aligned_tag) {
-    m_value = _mm256_loadu_pd(ptr);
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_load() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_from(value_type const* ptr,
-                                                       vector_aligned_tag) {
-    m_value = _mm256_load_pd(ptr);
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_store() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_to(
-      value_type* ptr, element_aligned_tag) const {
-    _mm256_storeu_pd(ptr, m_value);
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_store() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_to(value_type* ptr,
-                                                     vector_aligned_tag) const {
-    _mm256_store_pd(ptr, m_value);
-  }
-#endif
-
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION value_type
   operator[](Impl::simd_size_t i) const {
     value_type tmp[size()];
@@ -1112,11 +1090,11 @@ KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
   return basic_simd<double, simd_abi::avx2_fixed_size<4>>(ptr, mask, flag);
 }
 
-template <typename FlagType>
+template <typename... Flags>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_unchecked_store(
     basic_simd<double, simd_abi::avx2_fixed_size<4>> const& simd, double* ptr,
-    [[maybe_unused]] FlagType flag = simd_flag_default) {
-  if constexpr (std::is_same_v<FlagType,
+    simd_flags<Flags...> = simd_flag_default) {
+  if constexpr (std::is_same_v<simd_flags<Flags...>,
                                simd_flags<simd_alignment_vector_aligned>>) {
     _mm256_store_pd(ptr, static_cast<__m256d>(simd));
   } else {
@@ -1124,20 +1102,20 @@ KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_unchecked_store(
   }
 }
 
-template <typename FlagType>
+template <typename... Flags>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_unchecked_store(
     basic_simd<double, simd_abi::avx2_fixed_size<4>> const& simd, double* ptr,
     basic_simd_mask<double, simd_abi::avx2_fixed_size<4>> const& mask,
-    FlagType) {
+    simd_flags<Flags...> = simd_flag_default) {
   _mm256_maskstore_pd(ptr, _mm256_castpd_si256(static_cast<__m256d>(mask)),
                       static_cast<__m256d>(simd));
 }
 
-template <typename FlagType>
+template <typename... Flags>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_partial_store(
     basic_simd<double, simd_abi::avx2_fixed_size<4>> const& simd, double* ptr,
     basic_simd_mask<double, simd_abi::avx2_fixed_size<4>> const& mask,
-    FlagType) {
+    simd_flags<Flags...> = simd_flag_default) {
   _mm256_maskstore_pd(ptr, _mm256_castpd_si256(static_cast<__m256d>(mask)),
                       static_cast<__m256d>(simd));
 }
@@ -1193,45 +1171,23 @@ class basic_simd<float, simd_abi::avx2_fixed_size<4>> {
                         gen(std::integral_constant<Impl::simd_size_t, 1>()),
                         gen(std::integral_constant<Impl::simd_size_t, 2>()),
                         gen(std::integral_constant<Impl::simd_size_t, 3>()))) {}
-  template <typename FlagType>
+  template <typename... Flags>
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit basic_simd(
-      const value_type* ptr, FlagType) noexcept {
-    if constexpr (std::is_same_v<FlagType,
+      const value_type* ptr, simd_flags<Flags...> = {}) noexcept {
+    if constexpr (std::is_same_v<simd_flags<Flags...>,
                                  simd_flags<simd_alignment_vector_aligned>>) {
       m_value = _mm_load_ps(ptr);
     } else {
       m_value = _mm_loadu_ps(ptr);
     }
   }
-  template <typename FlagType>
+  template <typename... Flags>
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit basic_simd(
-      const value_type* ptr, mask_type const& mask, FlagType) noexcept {
+      const value_type* ptr, mask_type const& mask,
+      simd_flags<Flags...> = {}) noexcept {
     m_value = _mm_maskload_ps(ptr, _mm_castps_si128(static_cast<__m128>(mask)));
   }
 
-#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_load() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_from(value_type const* ptr,
-                                                       element_aligned_tag) {
-    m_value = _mm_loadu_ps(ptr);
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_load() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_from(value_type const* ptr,
-                                                       vector_aligned_tag) {
-    m_value = _mm_load_ps(ptr);
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_store() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_to(
-      value_type* ptr, element_aligned_tag) const {
-    _mm_storeu_ps(ptr, m_value);
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_store() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_to(value_type* ptr,
-                                                     vector_aligned_tag) const {
-    _mm_store_ps(ptr, m_value);
-  }
-#endif
-
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION value_type
   operator[](Impl::simd_size_t i) const {
     auto index = _mm_cvtsi32_si128(i);
@@ -1488,11 +1444,11 @@ KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
   return basic_simd<float, simd_abi::avx2_fixed_size<4>>(ptr, mask, flag);
 }
 
-template <typename FlagType>
+template <typename... Flags>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_unchecked_store(
     basic_simd<float, simd_abi::avx2_fixed_size<4>> const& simd, float* ptr,
-    [[maybe_unused]] FlagType flag = simd_flag_default) {
-  if constexpr (std::is_same_v<FlagType,
+    simd_flags<Flags...> = simd_flag_default) {
+  if constexpr (std::is_same_v<simd_flags<Flags...>,
                                simd_flags<simd_alignment_vector_aligned>>) {
     _mm_store_ps(ptr, static_cast<__m128>(simd));
   } else {
@@ -1500,20 +1456,20 @@ KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_unchecked_store(
   }
 }
 
-template <typename FlagType>
+template <typename... Flags>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_unchecked_store(
     basic_simd<float, simd_abi::avx2_fixed_size<4>> const& simd, float* ptr,
     basic_simd_mask<float, simd_abi::avx2_fixed_size<4>> const& mask,
-    FlagType) {
+    simd_flags<Flags...> = simd_flag_default) {
   _mm_maskstore_ps(ptr, _mm_castps_si128(static_cast<__m128>(mask)),
                    static_cast<__m128>(simd));
 }
 
-template <typename FlagType>
+template <typename... Flags>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_partial_store(
     basic_simd<float, simd_abi::avx2_fixed_size<4>> const& simd, float* ptr,
     basic_simd_mask<float, simd_abi::avx2_fixed_size<4>> const& mask,
-    FlagType) {
+    simd_flags<Flags...> = simd_flag_default) {
   _mm_maskstore_ps(ptr, _mm_castps_si128(static_cast<__m128>(mask)),
                    static_cast<__m128>(simd));
 }
@@ -1570,46 +1526,24 @@ class basic_simd<float, simd_abi::avx2_fixed_size<8>> {
             gen(std::integral_constant<Impl::simd_size_t, 5>()),
             gen(std::integral_constant<Impl::simd_size_t, 6>()),
             gen(std::integral_constant<Impl::simd_size_t, 7>()))) {}
-  template <typename FlagType>
+  template <typename... Flags>
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit basic_simd(
-      const value_type* ptr, FlagType) noexcept {
-    if constexpr (std::is_same_v<FlagType,
+      const value_type* ptr, simd_flags<Flags...> = {}) noexcept {
+    if constexpr (std::is_same_v<simd_flags<Flags...>,
                                  simd_flags<simd_alignment_vector_aligned>>) {
       m_value = _mm256_load_ps(ptr);
     } else {
       m_value = _mm256_loadu_ps(ptr);
     }
   }
-  template <typename FlagType>
+  template <typename... Flags>
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit basic_simd(
-      const value_type* ptr, mask_type const& mask, FlagType) noexcept {
+      const value_type* ptr, mask_type const& mask,
+      simd_flags<Flags...> = {}) noexcept {
     m_value =
         _mm256_maskload_ps(ptr, _mm256_castps_si256(static_cast<__m256>(mask)));
   }
 
-#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_load() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_from(value_type const* ptr,
-                                                       element_aligned_tag) {
-    m_value = _mm256_loadu_ps(ptr);
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_load() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_from(value_type const* ptr,
-                                                       vector_aligned_tag) {
-    m_value = _mm256_load_ps(ptr);
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_store() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_to(
-      value_type* ptr, element_aligned_tag) const {
-    _mm256_storeu_ps(ptr, m_value);
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_store() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_to(value_type* ptr,
-                                                     vector_aligned_tag) const {
-    _mm256_store_ps(ptr, m_value);
-  }
-#endif
-
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION value_type
   operator[](Impl::simd_size_t i) const {
     auto index = _mm256_set1_epi32(i);
@@ -1840,7 +1774,7 @@ KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
 
 template <typename SimdType, typename... Flags>
   requires std::same_as<typename SimdType::abi_type,
-                        simd_abi::avx2_fixed_size<4>>
+                        simd_abi::avx2_fixed_size<8>>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
     basic_simd<float, simd_abi::avx2_fixed_size<8>>
     simd_unchecked_load(
@@ -1872,11 +1806,11 @@ KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
   return basic_simd<float, simd_abi::avx2_fixed_size<8>>(ptr, mask, flag);
 }
 
-template <typename FlagType>
+template <typename... Flags>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_unchecked_store(
     basic_simd<float, simd_abi::avx2_fixed_size<8>> const& simd, float* ptr,
-    [[maybe_unused]] FlagType flag = simd_flag_default) {
-  if constexpr (std::is_same_v<FlagType,
+    simd_flags<Flags...> = simd_flag_default) {
+  if constexpr (std::is_same_v<simd_flags<Flags...>,
                                simd_flags<simd_alignment_vector_aligned>>) {
     _mm256_store_ps(ptr, static_cast<__m256>(simd));
   } else {
@@ -1884,20 +1818,20 @@ KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_unchecked_store(
   }
 }
 
-template <typename FlagType>
+template <typename... Flags>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_unchecked_store(
     basic_simd<float, simd_abi::avx2_fixed_size<8>> const& simd, float* ptr,
     basic_simd_mask<float, simd_abi::avx2_fixed_size<8>> const& mask,
-    FlagType) {
+    simd_flags<Flags...> = simd_flag_default) {
   _mm256_maskstore_ps(ptr, _mm256_castps_si256(static_cast<__m256>(mask)),
                       static_cast<__m256>(simd));
 }
 
-template <typename FlagType>
+template <typename... Flags>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_partial_store(
     basic_simd<float, simd_abi::avx2_fixed_size<8>> const& simd, float* ptr,
     basic_simd_mask<float, simd_abi::avx2_fixed_size<8>> const& mask,
-    FlagType) {
+    simd_flags<Flags...> = simd_flag_default) {
   _mm256_maskstore_ps(ptr, _mm256_castps_si256(static_cast<__m256>(mask)),
                       static_cast<__m256>(simd));
 }
@@ -1953,45 +1887,23 @@ class basic_simd<std::int32_t, simd_abi::avx2_fixed_size<4>> {
             gen(std::integral_constant<Impl::simd_size_t, 1>()),
             gen(std::integral_constant<Impl::simd_size_t, 2>()),
             gen(std::integral_constant<Impl::simd_size_t, 3>()))) {}
-  template <typename FlagType>
+  template <typename... Flags>
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit basic_simd(
-      const value_type* ptr, FlagType) noexcept {
-    if constexpr (std::is_same_v<FlagType,
+      const value_type* ptr, simd_flags<Flags...> = {}) noexcept {
+    if constexpr (std::is_same_v<simd_flags<Flags...>,
                                  simd_flags<simd_alignment_vector_aligned>>) {
       m_value = _mm_load_si128(reinterpret_cast<__m128i const*>(ptr));
     } else {
       m_value = _mm_loadu_si128(reinterpret_cast<__m128i const*>(ptr));
     }
   }
-  template <typename FlagType>
+  template <typename... Flags>
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit basic_simd(
-      const value_type* ptr, mask_type const& mask, FlagType) noexcept {
+      const value_type* ptr, mask_type const& mask,
+      simd_flags<Flags...> = {}) noexcept {
     m_value = _mm_maskload_epi32(ptr, static_cast<__m128i>(mask));
   }
 
-#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_load() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_from(value_type const* ptr,
-                                                       element_aligned_tag) {
-    m_value = _mm_maskload_epi32(ptr, static_cast<__m128i>(mask_type(true)));
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_load() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_from(value_type const* ptr,
-                                                       vector_aligned_tag) {
-    m_value = _mm_maskload_epi32(ptr, static_cast<__m128i>(mask_type(true)));
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_store() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_to(
-      value_type* ptr, element_aligned_tag) const {
-    _mm_maskstore_epi32(ptr, static_cast<__m128i>(mask_type(true)), m_value);
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_store() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_to(value_type* ptr,
-                                                     vector_aligned_tag) const {
-    _mm_maskstore_epi32(ptr, static_cast<__m128i>(mask_type(true)), m_value);
-  }
-#endif
-
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit operator __m128i()
       const {
     return m_value;
@@ -2228,11 +2140,11 @@ KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
                                                                 flag);
 }
 
-template <typename FlagType>
+template <typename... Flags>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_unchecked_store(
     basic_simd<std::int32_t, simd_abi::avx2_fixed_size<4>> const& simd,
-    std::int32_t* ptr, [[maybe_unused]] FlagType flag = simd_flag_default) {
-  if constexpr (std::is_same_v<FlagType,
+    std::int32_t* ptr, simd_flags<Flags...> = simd_flag_default) {
+  if constexpr (std::is_same_v<simd_flags<Flags...>,
                                simd_flags<simd_alignment_vector_aligned>>) {
     _mm_store_si128(reinterpret_cast<__m128i*>(ptr),
                     static_cast<__m128i>(simd));
@@ -2242,22 +2154,22 @@ KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_unchecked_store(
   }
 }
 
-template <typename FlagType>
+template <typename... Flags>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_unchecked_store(
     basic_simd<std::int32_t, simd_abi::avx2_fixed_size<4>> const& simd,
     std::int32_t* ptr,
     basic_simd_mask<std::int32_t, simd_abi::avx2_fixed_size<4>> const& mask,
-    FlagType) {
+    simd_flags<Flags...> = simd_flag_default) {
   _mm_maskstore_epi32(ptr, static_cast<__m128i>(mask),
                       static_cast<__m128i>(simd));
 }
 
-template <typename FlagType>
+template <typename... Flags>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_partial_store(
     basic_simd<std::int32_t, simd_abi::avx2_fixed_size<4>> const& simd,
     std::int32_t* ptr,
     basic_simd_mask<std::int32_t, simd_abi::avx2_fixed_size<4>> const& mask,
-    FlagType) {
+    simd_flags<Flags...> = simd_flag_default) {
   _mm_maskstore_epi32(ptr, static_cast<__m128i>(mask),
                       static_cast<__m128i>(simd));
 }
@@ -2318,45 +2230,23 @@ class basic_simd<std::int32_t, simd_abi::avx2_fixed_size<8>> {
             gen(std::integral_constant<Impl::simd_size_t, 5>()),
             gen(std::integral_constant<Impl::simd_size_t, 6>()),
             gen(std::integral_constant<Impl::simd_size_t, 7>()))) {}
-  template <typename FlagType>
+  template <typename... Flags>
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit basic_simd(
-      const value_type* ptr, FlagType) noexcept {
-    if constexpr (std::is_same_v<FlagType,
+      const value_type* ptr, simd_flags<Flags...> = {}) noexcept {
+    if constexpr (std::is_same_v<simd_flags<Flags...>,
                                  simd_flags<simd_alignment_vector_aligned>>) {
       m_value = _mm256_load_si256(reinterpret_cast<__m256i const*>(ptr));
     } else {
       m_value = _mm256_loadu_si256(reinterpret_cast<__m256i const*>(ptr));
     }
   }
-  template <typename FlagType>
+  template <typename... Flags>
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit basic_simd(
-      const value_type* ptr, mask_type const& mask, FlagType) noexcept {
+      const value_type* ptr, mask_type const& mask,
+      simd_flags<Flags...> = {}) noexcept {
     m_value = _mm256_maskload_epi32(ptr, static_cast<__m256i>(mask));
   }
 
-#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_load() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_from(value_type const* ptr,
-                                                       element_aligned_tag) {
-    m_value = _mm256_maskload_epi32(ptr, static_cast<__m256i>(mask_type(true)));
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_load() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_from(value_type const* ptr,
-                                                       vector_aligned_tag) {
-    m_value = _mm256_maskload_epi32(ptr, static_cast<__m256i>(mask_type(true)));
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_store() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_to(
-      value_type* ptr, element_aligned_tag) const {
-    _mm256_maskstore_epi32(ptr, static_cast<__m256i>(mask_type(true)), m_value);
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_store() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_to(value_type* ptr,
-                                                     vector_aligned_tag) const {
-    _mm256_maskstore_epi32(ptr, static_cast<__m256i>(mask_type(true)), m_value);
-  }
-#endif
-
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION value_type
   operator[](Impl::simd_size_t i) const {
 // _mm256_cvtsi256_si32 was not added in GCC until 11
@@ -2590,11 +2480,11 @@ KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
                                                                 flag);
 }
 
-template <typename FlagType>
+template <typename... Flags>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_unchecked_store(
     basic_simd<std::int32_t, simd_abi::avx2_fixed_size<8>> const& simd,
-    std::int32_t* ptr, [[maybe_unused]] FlagType flag = simd_flag_default) {
-  if constexpr (std::is_same_v<FlagType,
+    std::int32_t* ptr, simd_flags<Flags...> = simd_flag_default) {
+  if constexpr (std::is_same_v<simd_flags<Flags...>,
                                simd_flags<simd_alignment_vector_aligned>>) {
     _mm256_store_si256(reinterpret_cast<__m256i*>(ptr),
                        static_cast<__m256i>(simd));
@@ -2604,22 +2494,22 @@ KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_unchecked_store(
   }
 }
 
-template <typename FlagType>
+template <typename... Flags>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_unchecked_store(
     basic_simd<std::int32_t, simd_abi::avx2_fixed_size<8>> const& simd,
     std::int32_t* ptr,
     basic_simd_mask<std::int32_t, simd_abi::avx2_fixed_size<8>> const& mask,
-    FlagType) {
+    simd_flags<Flags...> = simd_flag_default) {
   _mm256_maskstore_epi32(ptr, static_cast<__m256i>(mask),
                          static_cast<__m256i>(simd));
 }
 
-template <typename FlagType>
+template <typename... Flags>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_partial_store(
     basic_simd<std::int32_t, simd_abi::avx2_fixed_size<8>> const& simd,
     std::int32_t* ptr,
     basic_simd_mask<std::int32_t, simd_abi::avx2_fixed_size<8>> const& mask,
-    FlagType) {
+    simd_flags<Flags...> = simd_flag_default) {
   _mm256_maskstore_epi32(ptr, static_cast<__m256i>(mask),
                          static_cast<__m256i>(simd));
 }
@@ -2680,50 +2570,24 @@ class basic_simd<std::int64_t, simd_abi::avx2_fixed_size<4>> {
             gen(std::integral_constant<Impl::simd_size_t, 1>()),
             gen(std::integral_constant<Impl::simd_size_t, 2>()),
             gen(std::integral_constant<Impl::simd_size_t, 3>()))) {}
-  template <typename FlagType>
+  template <typename... Flags>
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit basic_simd(
-      const value_type* ptr, FlagType) noexcept {
-    if constexpr (std::is_same_v<FlagType,
+      const value_type* ptr, simd_flags<Flags...> = {}) noexcept {
+    if constexpr (std::is_same_v<simd_flags<Flags...>,
                                  simd_flags<simd_alignment_vector_aligned>>) {
       m_value = _mm256_load_si256(reinterpret_cast<const __m256i*>(ptr));
     } else {
       m_value = _mm256_loadu_si256(reinterpret_cast<const __m256i*>(ptr));
     }
   }
-  template <typename FlagType>
+  template <typename... Flags>
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit basic_simd(
-      const value_type* ptr, mask_type const& mask, FlagType) noexcept {
+      const value_type* ptr, mask_type const& mask,
+      simd_flags<Flags...> = {}) noexcept {
     m_value = _mm256_maskload_epi64(reinterpret_cast<long long const*>(ptr),
                                     static_cast<__m256i>(mask));
   }
 
-#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_load() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_from(value_type const* ptr,
-                                                       element_aligned_tag) {
-    m_value = _mm256_maskload_epi64(reinterpret_cast<long long const*>(ptr),
-                                    static_cast<__m256i>(mask_type(true)));
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_load() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_from(value_type const* ptr,
-                                                       vector_aligned_tag) {
-    m_value = _mm256_maskload_epi64(reinterpret_cast<long long const*>(ptr),
-                                    static_cast<__m256i>(mask_type(true)));
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_store() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_to(
-      value_type* ptr, element_aligned_tag) const {
-    _mm256_maskstore_epi64(reinterpret_cast<long long*>(ptr),
-                           static_cast<__m256i>(mask_type(true)), m_value);
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_store() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_to(value_type* ptr,
-                                                     vector_aligned_tag) const {
-    _mm256_maskstore_epi64(reinterpret_cast<long long*>(ptr),
-                           static_cast<__m256i>(mask_type(true)), m_value);
-  }
-#endif
-
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION value_type
   operator[](Impl::simd_size_t i) const {
     switch (i) {
@@ -2973,11 +2837,11 @@ KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
                                                                 flag);
 }
 
-template <typename FlagType>
+template <typename... Flags>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_unchecked_store(
     basic_simd<std::int64_t, simd_abi::avx2_fixed_size<4>> const& simd,
-    std::int64_t* ptr, [[maybe_unused]] FlagType flag = simd_flag_default) {
-  if constexpr (std::is_same_v<FlagType,
+    std::int64_t* ptr, simd_flags<Flags...> = simd_flag_default) {
+  if constexpr (std::is_same_v<simd_flags<Flags...>,
                                simd_flags<simd_alignment_vector_aligned>>) {
     _mm256_store_si256(reinterpret_cast<__m256i*>(ptr),
                        static_cast<__m256i>(simd));
@@ -2987,23 +2851,23 @@ KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_unchecked_store(
   }
 }
 
-template <typename FlagType>
+template <typename... Flags>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_unchecked_store(
     basic_simd<std::int64_t, simd_abi::avx2_fixed_size<4>> const& simd,
     std::int64_t* ptr,
     basic_simd_mask<std::int64_t, simd_abi::avx2_fixed_size<4>> const& mask,
-    FlagType) {
+    simd_flags<Flags...> = simd_flag_default) {
   _mm256_maskstore_epi64(reinterpret_cast<long long int*>(ptr),
                          static_cast<__m256i>(mask),
                          static_cast<__m256i>(simd));
 }
 
-template <typename FlagType>
+template <typename... Flags>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_partial_store(
     basic_simd<std::int64_t, simd_abi::avx2_fixed_size<4>> const& simd,
     std::int64_t* ptr,
     basic_simd_mask<std::int64_t, simd_abi::avx2_fixed_size<4>> const& mask,
-    FlagType) {
+    simd_flags<Flags...> = simd_flag_default) {
   _mm256_maskstore_epi64(reinterpret_cast<long long int*>(ptr),
                          static_cast<__m256i>(mask),
                          static_cast<__m256i>(simd));
@@ -3064,50 +2928,24 @@ class basic_simd<std::uint64_t, simd_abi::avx2_fixed_size<4>> {
             gen(std::integral_constant<Impl::simd_size_t, 1>()),
             gen(std::integral_constant<Impl::simd_size_t, 2>()),
             gen(std::integral_constant<Impl::simd_size_t, 3>()))) {}
-  template <typename FlagType>
+  template <typename... Flags>
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit basic_simd(
-      const value_type* ptr, FlagType) noexcept {
-    if constexpr (std::is_same_v<FlagType,
+      const value_type* ptr, simd_flags<Flags...> = {}) noexcept {
+    if constexpr (std::is_same_v<simd_flags<Flags...>,
                                  simd_flags<simd_alignment_vector_aligned>>) {
       m_value = _mm256_load_si256(reinterpret_cast<const __m256i*>(ptr));
     } else {
       m_value = _mm256_loadu_si256(reinterpret_cast<const __m256i*>(ptr));
     }
   }
-  template <typename FlagType>
+  template <typename... Flags>
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit basic_simd(
-      const value_type* ptr, mask_type const& mask, FlagType) noexcept {
+      const value_type* ptr, mask_type const& mask,
+      simd_flags<Flags...> = {}) noexcept {
     m_value = _mm256_maskload_epi64(reinterpret_cast<long long const*>(ptr),
                                     static_cast<__m256i>(mask));
   }
 
-#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_load() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_from(value_type const* ptr,
-                                                       element_aligned_tag) {
-    m_value = _mm256_maskload_epi64(reinterpret_cast<long long const*>(ptr),
-                                    static_cast<__m256i>(mask_type(true)));
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_load() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_from(value_type const* ptr,
-                                                       vector_aligned_tag) {
-    m_value = _mm256_maskload_epi64(reinterpret_cast<long long const*>(ptr),
-                                    static_cast<__m256i>(mask_type(true)));
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_store() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_to(
-      value_type* ptr, element_aligned_tag) const {
-    _mm256_maskstore_epi64(reinterpret_cast<long long*>(ptr),
-                           static_cast<__m256i>(mask_type(true)), m_value);
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_store() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_to(value_type* ptr,
-                                                     vector_aligned_tag) const {
-    _mm256_maskstore_epi64(reinterpret_cast<long long*>(ptr),
-                           static_cast<__m256i>(mask_type(true)), m_value);
-  }
-#endif
-
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION value_type
   operator[](Impl::simd_size_t i) const {
     switch (i) {
@@ -3354,11 +3192,11 @@ simd_partial_load(
                                                                  flag);
 }
 
-template <typename FlagType>
+template <typename... Flags>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_unchecked_store(
     basic_simd<std::uint64_t, simd_abi::avx2_fixed_size<4>> const& simd,
-    std::uint64_t* ptr, [[maybe_unused]] FlagType flag = simd_flag_default) {
-  if constexpr (std::is_same_v<FlagType,
+    std::uint64_t* ptr, simd_flags<Flags...> = simd_flag_default) {
+  if constexpr (std::is_same_v<simd_flags<Flags...>,
                                simd_flags<simd_alignment_vector_aligned>>) {
     _mm256_store_si256(reinterpret_cast<__m256i*>(ptr),
                        static_cast<__m256i>(simd));
@@ -3368,23 +3206,23 @@ KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_unchecked_store(
   }
 }
 
-template <typename FlagType>
+template <typename... Flags>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_unchecked_store(
     basic_simd<std::uint64_t, simd_abi::avx2_fixed_size<4>> const& simd,
     std::uint64_t* ptr,
     basic_simd_mask<std::uint64_t, simd_abi::avx2_fixed_size<4>> const& mask,
-    FlagType) {
+    simd_flags<Flags...> = simd_flag_default) {
   _mm256_maskstore_epi64(reinterpret_cast<long long int*>(ptr),
                          static_cast<__m256i>(mask),
                          static_cast<__m256i>(simd));
 }
 
-template <typename FlagType>
+template <typename... Flags>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_partial_store(
     basic_simd<std::uint64_t, simd_abi::avx2_fixed_size<4>> const& simd,
     std::uint64_t* ptr,
     basic_simd_mask<std::uint64_t, simd_abi::avx2_fixed_size<4>> const& mask,
-    FlagType) {
+    simd_flags<Flags...> = simd_flag_default) {
   _mm256_maskstore_epi64(reinterpret_cast<long long int*>(ptr),
                          static_cast<__m256i>(mask),
                          static_cast<__m256i>(simd));
@@ -3466,7 +3304,7 @@ KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_UNCHECKED_GATHER_FROM(
     double, simd_abi::avx2_fixed_size<4>, {
       __m128i idx = static_cast<__m128i>(
           basic_simd<std::int32_t, simd_abi::avx2_fixed_size<4>>{indices});
-      return V(_mm256_i32gather_pd(std::ranges::data(in), idx, 8));
+      return V(_mm256_i32gather_pd(Impl::Ranges::data(in), idx, 8));
     })
 
 KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_UNCHECKED_GATHER_FROM_WITH_MASK(
@@ -3478,7 +3316,7 @@ KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_UNCHECKED_GATHER_FROM_WITH_MASK(
       __m256d mmask =
           static_cast<__m256d>(basic_simd_mask<double, abi_type>{mask});
       return V(_mm256_mask_i32gather_pd(_mm256_set1_pd(value_type{}),
-                                        std::ranges::data(in), idx, mmask, 8));
+                                        Impl::Ranges::data(in), idx, mmask, 8));
     })
 
 KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_PARTIAL_GATHER_FROM(
@@ -3515,7 +3353,7 @@ KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_UNCHECKED_GATHER_FROM(
     float, simd_abi::avx2_fixed_size<4>, {
       __m128i idx = static_cast<__m128i>(
           basic_simd<std::int32_t, simd_abi::avx2_fixed_size<4>>{indices});
-      return V(_mm_i32gather_ps(std::ranges::data(in), idx, 4));
+      return V(_mm_i32gather_ps(Impl::Ranges::data(in), idx, 4));
     })
 
 KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_UNCHECKED_GATHER_FROM_WITH_MASK(
@@ -3527,7 +3365,7 @@ KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_UNCHECKED_GATHER_FROM_WITH_MASK(
       __m128 mmask =
           static_cast<__m128>(basic_simd_mask<float, abi_type>{mask});
       return V(_mm_mask_i32gather_ps(_mm_set1_ps(value_type{}),
-                                     std::ranges::data(in), idx, mmask, 4));
+                                     Impl::Ranges::data(in), idx, mmask, 4));
     })
 
 KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_PARTIAL_GATHER_FROM(
@@ -3564,7 +3402,7 @@ KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_UNCHECKED_GATHER_FROM(
     float, simd_abi::avx2_fixed_size<8>, {
       __m256i idx = static_cast<__m256i>(
           basic_simd<std::int32_t, simd_abi::avx2_fixed_size<8>>{indices});
-      return V(_mm256_i32gather_ps(std::ranges::data(in), idx, 4));
+      return V(_mm256_i32gather_ps(Impl::Ranges::data(in), idx, 4));
     })
 
 KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_UNCHECKED_GATHER_FROM_WITH_MASK(
@@ -3576,7 +3414,7 @@ KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_UNCHECKED_GATHER_FROM_WITH_MASK(
       __m256 mmask =
           static_cast<__m256>(basic_simd_mask<float, abi_type>{mask});
       return V(_mm256_mask_i32gather_ps(_mm256_set1_ps(value_type{}),
-                                        std::ranges::data(in), idx, mmask, 4));
+                                        Impl::Ranges::data(in), idx, mmask, 4));
     })
 
 KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_PARTIAL_GATHER_FROM(
@@ -3613,7 +3451,7 @@ KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_UNCHECKED_GATHER_FROM(
     std::int32_t, simd_abi::avx2_fixed_size<4>, {
       __m128i idx = static_cast<__m128i>(
           basic_simd<std::int32_t, simd_abi::avx2_fixed_size<4>>{indices});
-      return V(_mm_i32gather_epi32(std::ranges::data(in), idx, 4));
+      return V(_mm_i32gather_epi32(Impl::Ranges::data(in), idx, 4));
     })
 
 KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_UNCHECKED_GATHER_FROM_WITH_MASK(
@@ -3625,7 +3463,7 @@ KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_UNCHECKED_GATHER_FROM_WITH_MASK(
       __m128i mmask =
           static_cast<__m128i>(basic_simd_mask<std::int32_t, abi_type>{mask});
       return V(_mm_mask_i32gather_epi32(_mm_set1_epi32(value_type{}),
-                                        std::ranges::data(in), idx, mmask, 4));
+                                        Impl::Ranges::data(in), idx, mmask, 4));
     })
 
 KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_PARTIAL_GATHER_FROM(
@@ -3662,7 +3500,7 @@ KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_UNCHECKED_GATHER_FROM(
     std::int32_t, simd_abi::avx2_fixed_size<8>, {
       __m256i idx = static_cast<__m256i>(
           basic_simd<std::int32_t, simd_abi::avx2_fixed_size<8>>{indices});
-      return V(_mm256_i32gather_epi32(std::ranges::data(in), idx, 4));
+      return V(_mm256_i32gather_epi32(Impl::Ranges::data(in), idx, 4));
     })
 
 KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_UNCHECKED_GATHER_FROM_WITH_MASK(
@@ -3674,7 +3512,7 @@ KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_UNCHECKED_GATHER_FROM_WITH_MASK(
       __m256i mmask =
           static_cast<__m256i>(basic_simd_mask<std::int32_t, abi_type>{mask});
       return V(_mm256_mask_i32gather_epi32(_mm256_set1_epi32(value_type{}),
-                                           std::ranges::data(in), idx, mmask,
+                                           Impl::Ranges::data(in), idx, mmask,
                                            4));
     })
 
@@ -3713,7 +3551,7 @@ KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_UNCHECKED_GATHER_FROM(
       __m128i idx = static_cast<__m128i>(
           basic_simd<std::int32_t, simd_abi::avx2_fixed_size<4>>{indices});
       return V(_mm256_i32gather_epi64(
-          reinterpret_cast<long long const*>(std::ranges::data(in)), idx, 8));
+          reinterpret_cast<long long const*>(Impl::Ranges::data(in)), idx, 8));
     })
 
 KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_UNCHECKED_GATHER_FROM_WITH_MASK(
@@ -3726,8 +3564,8 @@ KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_UNCHECKED_GATHER_FROM_WITH_MASK(
           static_cast<__m256i>(basic_simd_mask<std::int64_t, abi_type>{mask});
       return V(_mm256_mask_i32gather_epi64(
           _mm256_set1_epi64x(value_type{}),
-          reinterpret_cast<long long const*>(std::ranges::data(in)), idx, mmask,
-          8));
+          reinterpret_cast<long long const*>(Impl::Ranges::data(in)), idx,
+          mmask, 8));
     })
 
 KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_PARTIAL_GATHER_FROM(
@@ -3765,7 +3603,7 @@ KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_UNCHECKED_GATHER_FROM(
       __m128i idx = static_cast<__m128i>(
           basic_simd<std::int32_t, simd_abi::avx2_fixed_size<4>>{indices});
       return V(_mm256_i32gather_epi64(
-          reinterpret_cast<long long const*>(std::ranges::data(in)), idx, 8));
+          reinterpret_cast<long long const*>(Impl::Ranges::data(in)), idx, 8));
     })
 
 KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_UNCHECKED_GATHER_FROM_WITH_MASK(
@@ -3778,8 +3616,8 @@ KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_UNCHECKED_GATHER_FROM_WITH_MASK(
           static_cast<__m256i>(basic_simd_mask<std::int64_t, abi_type>{mask});
       return V(_mm256_mask_i32gather_epi64(
           _mm256_set1_epi64x(value_type{}),
-          reinterpret_cast<long long const*>(std::ranges::data(in)), idx, mmask,
-          8));
+          reinterpret_cast<long long const*>(Impl::Ranges::data(in)), idx,
+          mmask, 8));
     })
 
 KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_PARTIAL_GATHER_FROM(
@@ -3812,666 +3650,6 @@ KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_PARTIAL_SCATTER_TO_WITH_MASK(
     std::uint64_t, simd_abi::avx2_fixed_size<4>,
     { unchecked_scatter_to<V>(v, out, mask, indices, flag); })
 
-#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4
-KOKKOS_IMPL_DISABLE_DEPRECATED_WARNINGS_PUSH()
-template <>
-class KOKKOS_DEPRECATED const_where_expression<
-    basic_simd_mask<double, simd_abi::avx2_fixed_size<4>>,
-    basic_simd<double, simd_abi::avx2_fixed_size<4>>> {
- public:
-  using abi_type   = simd_abi::avx2_fixed_size<4>;
-  using value_type = basic_simd<double, abi_type>;
-  using mask_type  = basic_simd_mask<double, abi_type>;
-
- protected:
-  value_type& m_value;
-  mask_type const& m_mask;
-
- public:
-  const_where_expression(mask_type const& mask_arg, value_type const& value_arg)
-      : m_value(const_cast<value_type&>(value_arg)), m_mask(mask_arg) {}
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_to(double* mem, element_aligned_tag) const {
-    _mm256_maskstore_pd(mem, _mm256_castpd_si256(static_cast<__m256d>(m_mask)),
-                        static_cast<__m256d>(m_value));
-  }
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_to(double* mem, vector_aligned_tag) const {
-    _mm256_maskstore_pd(mem, _mm256_castpd_si256(static_cast<__m256d>(m_mask)),
-                        static_cast<__m256d>(m_value));
-  }
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void scatter_to(double* mem,
-                  basic_simd<std::int32_t, simd_abi::avx2_fixed_size<4>> const&
-                      index) const {
-    for (Impl::simd_size_t lane = 0; lane < 4; ++lane) {
-      if (m_mask[lane]) mem[index[lane]] = m_value[lane];
-    }
-  }
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION value_type const& impl_get_value()
-      const {
-    return m_value;
-  }
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION mask_type const& impl_get_mask() const {
-    return m_mask;
-  }
-};
-
-template <>
-class KOKKOS_DEPRECATED
-    where_expression<basic_simd_mask<double, simd_abi::avx2_fixed_size<4>>,
-                     basic_simd<double, simd_abi::avx2_fixed_size<4>>>
-    : public const_where_expression<
-          basic_simd_mask<double, simd_abi::avx2_fixed_size<4>>,
-          basic_simd<double, simd_abi::avx2_fixed_size<4>>> {
- public:
-  where_expression(
-      basic_simd_mask<double, simd_abi::avx2_fixed_size<4>> const& mask_arg,
-      basic_simd<double, simd_abi::avx2_fixed_size<4>>& value_arg)
-      : const_where_expression(mask_arg, value_arg) {}
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_from(double const* mem, element_aligned_tag) {
-    m_value = value_type(_mm256_maskload_pd(
-        mem, _mm256_castpd_si256(static_cast<__m256d>(m_mask))));
-  }
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_from(double const* mem, vector_aligned_tag) {
-    m_value = value_type(_mm256_maskload_pd(
-        mem, _mm256_castpd_si256(static_cast<__m256d>(m_mask))));
-  }
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void gather_from(
-      double const* mem,
-      basic_simd<std::int32_t, simd_abi::avx2_fixed_size<4>> const& index) {
-    m_value = value_type(_mm256_mask_i32gather_pd(
-        static_cast<__m256d>(m_value), mem, static_cast<__m128i>(index),
-        static_cast<__m256d>(m_mask), 8));
-  }
-  template <
-      class U,
-      std::enable_if_t<std::is_convertible_v<
-                           U, basic_simd<double, simd_abi::avx2_fixed_size<4>>>,
-                       bool> = false>
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void operator=(U&& x) {
-    auto const x_as_value_type =
-        static_cast<basic_simd<double, simd_abi::avx2_fixed_size<4>>>(
-            std::forward<U>(x));
-    m_value = basic_simd<double, simd_abi::avx2_fixed_size<4>>(_mm256_blendv_pd(
-        static_cast<__m256d>(m_value), static_cast<__m256d>(x_as_value_type),
-        static_cast<__m256d>(m_mask)));
-  }
-};
-
-template <>
-class KOKKOS_DEPRECATED
-    const_where_expression<basic_simd_mask<float, simd_abi::avx2_fixed_size<4>>,
-                           basic_simd<float, simd_abi::avx2_fixed_size<4>>> {
- public:
-  using abi_type   = simd_abi::avx2_fixed_size<4>;
-  using value_type = basic_simd<float, abi_type>;
-  using mask_type  = basic_simd_mask<float, abi_type>;
-
- protected:
-  value_type& m_value;
-  mask_type const& m_mask;
-
- public:
-  const_where_expression(mask_type const& mask_arg, value_type const& value_arg)
-      : m_value(const_cast<value_type&>(value_arg)), m_mask(mask_arg) {}
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_to(float* mem, element_aligned_tag) const {
-    _mm_maskstore_ps(mem, _mm_castps_si128(static_cast<__m128>(m_mask)),
-                     static_cast<__m128>(m_value));
-  }
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_to(float* mem, vector_aligned_tag) const {
-    _mm_maskstore_ps(mem, _mm_castps_si128(static_cast<__m128>(m_mask)),
-                     static_cast<__m128>(m_value));
-  }
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void scatter_to(float* mem,
-                  basic_simd<std::int32_t, simd_abi::avx2_fixed_size<4>> const&
-                      index) const {
-    for (Impl::simd_size_t lane = 0; lane < 4; ++lane) {
-      if (m_mask[lane]) mem[index[lane]] = m_value[lane];
-    }
-  }
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION value_type const& impl_get_value()
-      const {
-    return m_value;
-  }
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION mask_type const& impl_get_mask() const {
-    return m_mask;
-  }
-};
-
-template <>
-class KOKKOS_DEPRECATED
-    where_expression<basic_simd_mask<float, simd_abi::avx2_fixed_size<4>>,
-                     basic_simd<float, simd_abi::avx2_fixed_size<4>>>
-    : public const_where_expression<
-          basic_simd_mask<float, simd_abi::avx2_fixed_size<4>>,
-          basic_simd<float, simd_abi::avx2_fixed_size<4>>> {
- public:
-  where_expression(
-      basic_simd_mask<float, simd_abi::avx2_fixed_size<4>> const& mask_arg,
-      basic_simd<float, simd_abi::avx2_fixed_size<4>>& value_arg)
-      : const_where_expression(mask_arg, value_arg) {}
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_from(float const* mem, element_aligned_tag) {
-    m_value = value_type(
-        _mm_maskload_ps(mem, _mm_castps_si128(static_cast<__m128>(m_mask))));
-  }
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_from(float const* mem, vector_aligned_tag) {
-    m_value = value_type(
-        _mm_maskload_ps(mem, _mm_castps_si128(static_cast<__m128>(m_mask))));
-  }
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void gather_from(
-      float const* mem,
-      basic_simd<std::int32_t, simd_abi::avx2_fixed_size<4>> const& index) {
-    m_value = value_type(_mm_mask_i32gather_ps(static_cast<__m128>(m_value),
-                                               mem, static_cast<__m128i>(index),
-                                               static_cast<__m128>(m_mask), 4));
-  }
-  template <
-      class U,
-      std::enable_if_t<std::is_convertible_v<
-                           U, basic_simd<float, simd_abi::avx2_fixed_size<4>>>,
-                       bool> = false>
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void operator=(U&& x) {
-    auto const x_as_value_type =
-        static_cast<basic_simd<float, simd_abi::avx2_fixed_size<4>>>(
-            std::forward<U>(x));
-    m_value = basic_simd<float, simd_abi::avx2_fixed_size<4>>(_mm_blendv_ps(
-        static_cast<__m128>(m_value), static_cast<__m128>(x_as_value_type),
-        static_cast<__m128>(m_mask)));
-  }
-};
-
-template <>
-class KOKKOS_DEPRECATED
-    const_where_expression<basic_simd_mask<float, simd_abi::avx2_fixed_size<8>>,
-                           basic_simd<float, simd_abi::avx2_fixed_size<8>>> {
- public:
-  using abi_type   = simd_abi::avx2_fixed_size<8>;
-  using value_type = basic_simd<float, abi_type>;
-  using mask_type  = basic_simd_mask<float, abi_type>;
-
- protected:
-  value_type& m_value;
-  mask_type const& m_mask;
-
- public:
-  const_where_expression(mask_type const& mask_arg, value_type const& value_arg)
-      : m_value(const_cast<value_type&>(value_arg)), m_mask(mask_arg) {}
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_to(float* mem, element_aligned_tag) const {
-    _mm256_maskstore_ps(mem, _mm256_castps_si256(static_cast<__m256>(m_mask)),
-                        static_cast<__m256>(m_value));
-  }
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_to(float* mem, vector_aligned_tag) const {
-    _mm256_maskstore_ps(mem, _mm256_castps_si256(static_cast<__m256>(m_mask)),
-                        static_cast<__m256>(m_value));
-  }
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void scatter_to(float* mem,
-                  basic_simd<std::int32_t, simd_abi::avx2_fixed_size<8>> const&
-                      index) const {
-    for (Impl::simd_size_t lane = 0; lane < value_type::size(); ++lane) {
-      if (m_mask[lane]) mem[index[lane]] = m_value[lane];
-    }
-  }
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION value_type const& impl_get_value()
-      const {
-    return m_value;
-  }
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION mask_type const& impl_get_mask() const {
-    return m_mask;
-  }
-};
-
-template <>
-class KOKKOS_DEPRECATED
-    where_expression<basic_simd_mask<float, simd_abi::avx2_fixed_size<8>>,
-                     basic_simd<float, simd_abi::avx2_fixed_size<8>>>
-    : public const_where_expression<
-          basic_simd_mask<float, simd_abi::avx2_fixed_size<8>>,
-          basic_simd<float, simd_abi::avx2_fixed_size<8>>> {
- public:
-  where_expression(
-      basic_simd_mask<float, simd_abi::avx2_fixed_size<8>> const& mask_arg,
-      basic_simd<float, simd_abi::avx2_fixed_size<8>>& value_arg)
-      : const_where_expression(mask_arg, value_arg) {}
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_from(float const* mem, element_aligned_tag) {
-    m_value = value_type(_mm256_maskload_ps(
-        mem, _mm256_castps_si256(static_cast<__m256>(m_mask))));
-  }
-  void copy_from(float const* mem, vector_aligned_tag) {
-    m_value = value_type(_mm256_maskload_ps(
-        mem, _mm256_castps_si256(static_cast<__m256>(m_mask))));
-  }
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void gather_from(
-      float const* mem,
-      basic_simd<std::int32_t, simd_abi::avx2_fixed_size<8>> const& index) {
-    m_value = value_type(_mm256_mask_i32gather_ps(
-        static_cast<__m256>(m_value), mem, static_cast<__m256i>(index),
-        static_cast<__m256>(m_mask), 4));
-  }
-  template <
-      class U,
-      std::enable_if_t<std::is_convertible_v<
-                           U, basic_simd<float, simd_abi::avx2_fixed_size<8>>>,
-                       bool> = false>
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void operator=(U&& x) {
-    auto const x_as_value_type =
-        static_cast<basic_simd<float, simd_abi::avx2_fixed_size<8>>>(
-            std::forward<U>(x));
-    m_value = basic_simd<float, simd_abi::avx2_fixed_size<8>>(_mm256_blendv_ps(
-        static_cast<__m256>(m_value), static_cast<__m256>(x_as_value_type),
-        static_cast<__m256>(m_mask)));
-  }
-};
-
-template <>
-class KOKKOS_DEPRECATED const_where_expression<
-    basic_simd_mask<std::int32_t, simd_abi::avx2_fixed_size<4>>,
-    basic_simd<std::int32_t, simd_abi::avx2_fixed_size<4>>> {
- public:
-  using abi_type   = simd_abi::avx2_fixed_size<4>;
-  using value_type = basic_simd<std::int32_t, abi_type>;
-  using mask_type  = basic_simd_mask<std::int32_t, abi_type>;
-
- protected:
-  value_type& m_value;
-  mask_type const& m_mask;
-
- public:
-  const_where_expression(mask_type const& mask_arg, value_type const& value_arg)
-      : m_value(const_cast<value_type&>(value_arg)), m_mask(mask_arg) {}
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_to(std::int32_t* mem, element_aligned_tag) const {
-    _mm_maskstore_epi32(mem, static_cast<__m128i>(m_mask),
-                        static_cast<__m128i>(m_value));
-  }
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_to(std::int32_t* mem, vector_aligned_tag) const {
-    _mm_maskstore_epi32(mem, static_cast<__m128i>(m_mask),
-                        static_cast<__m128i>(m_value));
-  }
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void scatter_to(std::int32_t* mem,
-                  basic_simd<std::int32_t, simd_abi::avx2_fixed_size<4>> const&
-                      index) const {
-    for (Impl::simd_size_t lane = 0; lane < 4; ++lane) {
-      if (m_mask[lane]) mem[index[lane]] = m_value[lane];
-    }
-  }
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION value_type const& impl_get_value()
-      const {
-    return m_value;
-  }
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION mask_type const& impl_get_mask() const {
-    return m_mask;
-  }
-};
-
-template <>
-class KOKKOS_DEPRECATED where_expression<
-    basic_simd_mask<std::int32_t, simd_abi::avx2_fixed_size<4>>,
-    basic_simd<std::int32_t, simd_abi::avx2_fixed_size<4>>>
-    : public const_where_expression<
-          basic_simd_mask<std::int32_t, simd_abi::avx2_fixed_size<4>>,
-          basic_simd<std::int32_t, simd_abi::avx2_fixed_size<4>>> {
- public:
-  where_expression(
-      basic_simd_mask<std::int32_t, simd_abi::avx2_fixed_size<4>> const&
-          mask_arg,
-      basic_simd<std::int32_t, simd_abi::avx2_fixed_size<4>>& value_arg)
-      : const_where_expression(mask_arg, value_arg) {}
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_from(std::int32_t const* mem, element_aligned_tag) {
-    m_value = value_type(_mm_maskload_epi32(mem, static_cast<__m128i>(m_mask)));
-  }
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_from(std::int32_t const* mem, vector_aligned_tag) {
-    m_value = value_type(_mm_maskload_epi32(mem, static_cast<__m128i>(m_mask)));
-  }
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void gather_from(
-      std::int32_t const* mem,
-      basic_simd<std::int32_t, simd_abi::avx2_fixed_size<4>> const& index) {
-    m_value = value_type(_mm_mask_i32gather_epi32(
-        static_cast<__m128i>(m_value), mem, static_cast<__m128i>(index),
-        static_cast<__m128i>(m_mask), 4));
-  }
-  template <class U,
-            std::enable_if_t<
-                std::is_convertible_v<
-                    U, basic_simd<std::int32_t, simd_abi::avx2_fixed_size<4>>>,
-                bool> = false>
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void operator=(U&& x) {
-    auto const x_as_value_type =
-        static_cast<basic_simd<std::int32_t, simd_abi::avx2_fixed_size<4>>>(
-            std::forward<U>(x));
-    m_value = basic_simd<std::int32_t, simd_abi::avx2_fixed_size<4>>(
-        _mm_castps_si128(_mm_blendv_ps(
-            _mm_castsi128_ps(static_cast<__m128i>(m_value)),
-            _mm_castsi128_ps(static_cast<__m128i>(x_as_value_type)),
-            _mm_castsi128_ps(static_cast<__m128i>(m_mask)))));
-  }
-};
-
-template <>
-class KOKKOS_DEPRECATED const_where_expression<
-    basic_simd_mask<std::int32_t, simd_abi::avx2_fixed_size<8>>,
-    basic_simd<std::int32_t, simd_abi::avx2_fixed_size<8>>> {
- public:
-  using abi_type   = simd_abi::avx2_fixed_size<8>;
-  using value_type = basic_simd<std::int32_t, abi_type>;
-  using mask_type  = basic_simd_mask<std::int32_t, abi_type>;
-
- protected:
-  value_type& m_value;
-  mask_type const& m_mask;
-
- public:
-  const_where_expression(mask_type const& mask_arg, value_type const& value_arg)
-      : m_value(const_cast<value_type&>(value_arg)), m_mask(mask_arg) {}
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_to(std::int32_t* mem, element_aligned_tag) const {
-    _mm256_maskstore_epi32(mem, static_cast<__m256i>(m_mask),
-                           static_cast<__m256i>(m_value));
-  }
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_to(std::int32_t* mem, vector_aligned_tag) const {
-    _mm256_maskstore_epi32(mem, static_cast<__m256i>(m_mask),
-                           static_cast<__m256i>(m_value));
-  }
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void scatter_to(std::int32_t* mem,
-                  basic_simd<std::int32_t, simd_abi::avx2_fixed_size<8>> const&
-                      index) const {
-    for (Impl::simd_size_t lane = 0; lane < value_type::size(); ++lane) {
-      if (m_mask[lane]) mem[index[lane]] = m_value[lane];
-    }
-  }
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION value_type const& impl_get_value()
-      const {
-    return m_value;
-  }
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION mask_type const& impl_get_mask() const {
-    return m_mask;
-  }
-};
-
-template <>
-class KOKKOS_DEPRECATED where_expression<
-    basic_simd_mask<std::int32_t, simd_abi::avx2_fixed_size<8>>,
-    basic_simd<std::int32_t, simd_abi::avx2_fixed_size<8>>>
-    : public const_where_expression<
-          basic_simd_mask<std::int32_t, simd_abi::avx2_fixed_size<8>>,
-          basic_simd<std::int32_t, simd_abi::avx2_fixed_size<8>>> {
- public:
-  where_expression(
-      basic_simd_mask<std::int32_t, simd_abi::avx2_fixed_size<8>> const&
-          mask_arg,
-      basic_simd<std::int32_t, simd_abi::avx2_fixed_size<8>>& value_arg)
-      : const_where_expression(mask_arg, value_arg) {}
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_from(std::int32_t const* mem, element_aligned_tag) {
-    m_value =
-        value_type(_mm256_maskload_epi32(mem, static_cast<__m256i>(m_mask)));
-  }
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_from(std::int32_t const* mem, vector_aligned_tag) {
-    m_value =
-        value_type(_mm256_maskload_epi32(mem, static_cast<__m256i>(m_mask)));
-  }
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void gather_from(
-      std::int32_t const* mem,
-      basic_simd<std::int32_t, simd_abi::avx2_fixed_size<8>> const& index) {
-    m_value = value_type(_mm256_mask_i32gather_epi32(
-        static_cast<__m256i>(m_value), mem, static_cast<__m256i>(index),
-        static_cast<__m256i>(m_mask), 4));
-  }
-  template <class U,
-            std::enable_if_t<
-                std::is_convertible_v<
-                    U, basic_simd<std::int32_t, simd_abi::avx2_fixed_size<8>>>,
-                bool> = false>
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void operator=(U&& x) {
-    auto const x_as_value_type =
-        static_cast<basic_simd<std::int32_t, simd_abi::avx2_fixed_size<8>>>(
-            std::forward<U>(x));
-    m_value = basic_simd<std::int32_t, simd_abi::avx2_fixed_size<8>>(
-        _mm256_castps_si256(_mm256_blendv_ps(
-            _mm256_castsi256_ps(static_cast<__m256i>(m_value)),
-            _mm256_castsi256_ps(static_cast<__m256i>(x_as_value_type)),
-            _mm256_castsi256_ps(static_cast<__m256i>(m_mask)))));
-  }
-};
-
-template <>
-class KOKKOS_DEPRECATED const_where_expression<
-    basic_simd_mask<std::int64_t, simd_abi::avx2_fixed_size<4>>,
-    basic_simd<std::int64_t, simd_abi::avx2_fixed_size<4>>> {
- public:
-  using abi_type   = simd_abi::avx2_fixed_size<4>;
-  using value_type = basic_simd<std::int64_t, abi_type>;
-  using mask_type  = basic_simd_mask<std::int64_t, abi_type>;
-
- protected:
-  value_type& m_value;
-  mask_type const& m_mask;
-
- public:
-  const_where_expression(mask_type const& mask_arg, value_type const& value_arg)
-      : m_value(const_cast<value_type&>(value_arg)), m_mask(mask_arg) {}
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_to(
-      std::int64_t* mem, element_aligned_tag) const {
-    _mm256_maskstore_epi64(reinterpret_cast<long long*>(mem),
-                           static_cast<__m256i>(m_mask),
-                           static_cast<__m256i>(m_value));
-  }
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_to(std::int64_t* mem,
-                                                     vector_aligned_tag) const {
-    _mm256_maskstore_epi64(reinterpret_cast<long long*>(mem),
-                           static_cast<__m256i>(m_mask),
-                           static_cast<__m256i>(m_value));
-  }
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void scatter_to(std::int64_t* mem,
-                  basic_simd<std::int32_t, simd_abi::avx2_fixed_size<4>> const&
-                      index) const {
-    for (Impl::simd_size_t lane = 0; lane < 4; ++lane) {
-      if (m_mask[lane]) mem[index[lane]] = m_value[lane];
-    }
-  }
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION value_type const& impl_get_value()
-      const {
-    return m_value;
-  }
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION mask_type const& impl_get_mask() const {
-    return m_mask;
-  }
-};
-
-template <>
-class KOKKOS_DEPRECATED where_expression<
-    basic_simd_mask<std::int64_t, simd_abi::avx2_fixed_size<4>>,
-    basic_simd<std::int64_t, simd_abi::avx2_fixed_size<4>>>
-    : public const_where_expression<
-          basic_simd_mask<std::int64_t, simd_abi::avx2_fixed_size<4>>,
-          basic_simd<std::int64_t, simd_abi::avx2_fixed_size<4>>> {
- public:
-  where_expression(
-      basic_simd_mask<std::int64_t, simd_abi::avx2_fixed_size<4>> const&
-          mask_arg,
-      basic_simd<std::int64_t, simd_abi::avx2_fixed_size<4>>& value_arg)
-      : const_where_expression(mask_arg, value_arg) {}
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_from(std::int64_t const* mem,
-                                                       element_aligned_tag) {
-    m_value = value_type(_mm256_maskload_epi64(
-        reinterpret_cast<long long const*>(mem), static_cast<__m256i>(m_mask)));
-  }
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_from(std::int64_t const* mem,
-                                                       vector_aligned_tag) {
-    m_value = value_type(_mm256_maskload_epi64(
-        reinterpret_cast<long long const*>(mem), static_cast<__m256i>(m_mask)));
-  }
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void gather_from(
-      std::int64_t const* mem,
-      basic_simd<std::int32_t, simd_abi::avx2_fixed_size<4>> const& index) {
-    m_value = value_type(_mm256_mask_i32gather_epi64(
-        static_cast<__m256i>(m_value), reinterpret_cast<long long const*>(mem),
-        static_cast<__m128i>(index), static_cast<__m256i>(m_mask), 8));
-  }
-  template <class u,
-            std::enable_if_t<
-                std::is_convertible_v<
-                    u, basic_simd<std::int64_t, simd_abi::avx2_fixed_size<4>>>,
-                bool> = false>
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void operator=(u&& x) {
-    auto const x_as_value_type =
-        static_cast<basic_simd<std::int64_t, simd_abi::avx2_fixed_size<4>>>(
-            std::forward<u>(x));
-    m_value = basic_simd<std::int64_t, simd_abi::avx2_fixed_size<4>>(
-        _mm256_castpd_si256(_mm256_blendv_pd(
-            _mm256_castsi256_pd(static_cast<__m256i>(m_value)),
-            _mm256_castsi256_pd(static_cast<__m256i>(x_as_value_type)),
-            _mm256_castsi256_pd(static_cast<__m256i>(m_mask)))));
-  }
-};
-
-template <>
-class KOKKOS_DEPRECATED const_where_expression<
-    basic_simd_mask<std::uint64_t, simd_abi::avx2_fixed_size<4>>,
-    basic_simd<std::uint64_t, simd_abi::avx2_fixed_size<4>>> {
- public:
-  using abi_type   = simd_abi::avx2_fixed_size<4>;
-  using value_type = basic_simd<std::uint64_t, abi_type>;
-  using mask_type  = basic_simd_mask<std::uint64_t, abi_type>;
-
- protected:
-  value_type& m_value;
-  mask_type const& m_mask;
-
- public:
-  const_where_expression(mask_type const& mask_arg, value_type const& value_arg)
-      : m_value(const_cast<value_type&>(value_arg)), m_mask(mask_arg) {}
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_to(
-      std::uint64_t* mem, element_aligned_tag) const {
-    _mm256_maskstore_epi64(reinterpret_cast<long long*>(mem),
-                           static_cast<__m256i>(m_mask),
-                           static_cast<__m256i>(m_value));
-  }
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_to(std::uint64_t* mem,
-                                                     vector_aligned_tag) const {
-    _mm256_maskstore_epi64(reinterpret_cast<long long*>(mem),
-                           static_cast<__m256i>(m_mask),
-                           static_cast<__m256i>(m_value));
-  }
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void scatter_to(std::uint64_t* mem,
-                  basic_simd<std::int32_t, simd_abi::avx2_fixed_size<4>> const&
-                      index) const {
-    for (Impl::simd_size_t lane = 0; lane < 4; ++lane) {
-      if (m_mask[lane]) mem[index[lane]] = m_value[lane];
-    }
-  }
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION value_type const& impl_get_value()
-      const {
-    return m_value;
-  }
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION mask_type const& impl_get_mask() const {
-    return m_mask;
-  }
-};
-
-template <>
-class KOKKOS_DEPRECATED where_expression<
-    basic_simd_mask<std::uint64_t, simd_abi::avx2_fixed_size<4>>,
-    basic_simd<std::uint64_t, simd_abi::avx2_fixed_size<4>>>
-    : public const_where_expression<
-          basic_simd_mask<std::uint64_t, simd_abi::avx2_fixed_size<4>>,
-          basic_simd<std::uint64_t, simd_abi::avx2_fixed_size<4>>> {
- public:
-  where_expression(
-      basic_simd_mask<std::uint64_t, simd_abi::avx2_fixed_size<4>> const&
-          mask_arg,
-      basic_simd<std::uint64_t, simd_abi::avx2_fixed_size<4>>& value_arg)
-      : const_where_expression(mask_arg, value_arg) {}
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_from(std::uint64_t const* mem,
-                                                       element_aligned_tag) {
-    m_value = value_type(_mm256_maskload_epi64(
-        reinterpret_cast<long long const*>(mem), static_cast<__m256i>(m_mask)));
-  }
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_from(std::uint64_t const* mem,
-                                                       vector_aligned_tag) {
-    m_value = value_type(_mm256_maskload_epi64(
-        reinterpret_cast<long long const*>(mem), static_cast<__m256i>(m_mask)));
-  }
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void gather_from(
-      std::uint64_t const* mem,
-      basic_simd<std::int32_t, simd_abi::avx2_fixed_size<4>> const& index) {
-    m_value = value_type(_mm256_mask_i32gather_epi64(
-        static_cast<__m256i>(m_value), reinterpret_cast<long long const*>(mem),
-        static_cast<__m128i>(index), static_cast<__m256i>(m_mask), 8));
-  }
-  template <class u,
-            std::enable_if_t<
-                std::is_convertible_v<
-                    u, basic_simd<std::uint64_t, simd_abi::avx2_fixed_size<4>>>,
-                bool> = false>
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void operator=(u&& x) {
-    auto const x_as_value_type =
-        static_cast<basic_simd<std::uint64_t, simd_abi::avx2_fixed_size<4>>>(
-            std::forward<u>(x));
-    m_value = basic_simd<std::uint64_t, simd_abi::avx2_fixed_size<4>>(
-        _mm256_castpd_si256(_mm256_blendv_pd(
-            _mm256_castsi256_pd(static_cast<__m256i>(m_value)),
-            _mm256_castsi256_pd(static_cast<__m256i>(x_as_value_type)),
-            _mm256_castsi256_pd(static_cast<__m256i>(m_mask)))));
-  }
-};
-KOKKOS_IMPL_DISABLE_DEPRECATED_WARNINGS_POP()
-#endif
-
 }  // namespace Experimental
 }  // namespace Kokkos
 
diff --git a/lib/kokkos/simd/src/Kokkos_SIMD_AVX512.hpp b/lib/kokkos/simd/src/Kokkos_SIMD_AVX512.hpp
index 47881832179..e381e9392a6 100644
--- a/lib/kokkos/simd/src/Kokkos_SIMD_AVX512.hpp
+++ b/lib/kokkos/simd/src/Kokkos_SIMD_AVX512.hpp
@@ -339,20 +339,21 @@ class basic_simd<double, simd_abi::avx512_fixed_size<8>> {
             gen(std::integral_constant<Impl::simd_size_t, 5>()),
             gen(std::integral_constant<Impl::simd_size_t, 6>()),
             gen(std::integral_constant<Impl::simd_size_t, 7>()))) {}
-  template <typename FlagType>
+  template <typename... Flags>
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit basic_simd(
-      value_type const* ptr, FlagType) noexcept {
-    if constexpr (std::is_same_v<FlagType,
+      value_type const* ptr, simd_flags<Flags...> = {}) noexcept {
+    if constexpr (std::is_same_v<simd_flags<Flags...>,
                                  simd_flags<simd_alignment_vector_aligned>>) {
       m_value = _mm512_load_pd(ptr);
     } else {
       m_value = _mm512_loadu_pd(ptr);
     }
   }
-  template <typename FlagType>
+  template <typename... Flags>
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit basic_simd(
-      const value_type* ptr, mask_type const& mask, FlagType) noexcept {
-    if constexpr (std::is_same_v<FlagType,
+      const value_type* ptr, mask_type const& mask,
+      simd_flags<Flags...> = {}) noexcept {
+    if constexpr (std::is_same_v<simd_flags<Flags...>,
                                  simd_flags<simd_alignment_vector_aligned>>) {
       m_value = _mm512_maskz_load_pd(static_cast<__mmask8>(mask), ptr);
     } else {
@@ -360,29 +361,6 @@ class basic_simd<double, simd_abi::avx512_fixed_size<8>> {
     }
   }
 
-#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_load() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_from(value_type const* ptr,
-                                                       element_aligned_tag) {
-    m_value = _mm512_loadu_pd(ptr);
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_load() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_from(value_type const* ptr,
-                                                       vector_aligned_tag) {
-    m_value = _mm512_load_pd(ptr);
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_store() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_to(
-      value_type* ptr, element_aligned_tag) const {
-    _mm512_storeu_pd(ptr, m_value);
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_store() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_to(value_type* ptr,
-                                                     vector_aligned_tag) const {
-    _mm512_store_pd(ptr, m_value);
-  }
-#endif
-
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION value_type
   operator[](Impl::simd_size_t i) const {
     auto index = _mm512_set1_epi32(i);
@@ -662,11 +640,11 @@ KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
   return basic_simd<double, simd_abi::avx512_fixed_size<8>>(ptr, mask, flag);
 }
 
-template <typename FlagType>
+template <typename... Flags>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_unchecked_store(
     basic_simd<double, simd_abi::avx512_fixed_size<8>> const& simd, double* ptr,
-    [[maybe_unused]] FlagType flag = simd_flag_default) {
-  if constexpr (std::is_same_v<FlagType,
+    simd_flags<Flags...> = simd_flag_default) {
+  if constexpr (std::is_same_v<simd_flags<Flags...>,
                                simd_flags<simd_alignment_vector_aligned>>) {
     _mm512_store_pd(ptr, static_cast<__m512d>(simd));
   } else {
@@ -674,22 +652,34 @@ KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_unchecked_store(
   }
 }
 
-template <typename FlagType>
+template <typename... Flags>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_unchecked_store(
     basic_simd<double, simd_abi::avx512_fixed_size<8>> const& simd, double* ptr,
     basic_simd_mask<double, simd_abi::avx512_fixed_size<8>> const& mask,
-    FlagType) {
-  _mm512_mask_store_pd(ptr, static_cast<__mmask8>(mask),
-                       static_cast<__m512d>(simd));
+    simd_flags<Flags...> = simd_flag_default) {
+  if constexpr (std::is_same_v<simd_flags<Flags...>,
+                               simd_flags<simd_alignment_vector_aligned>>) {
+    _mm512_mask_store_pd(ptr, static_cast<__mmask8>(mask),
+                         static_cast<__m512d>(simd));
+  } else {
+    _mm512_mask_storeu_pd(ptr, static_cast<__mmask8>(mask),
+                          static_cast<__m512d>(simd));
+  }
 }
 
-template <typename FlagType>
+template <typename... Flags>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_partial_store(
     basic_simd<double, simd_abi::avx512_fixed_size<8>> const& simd, double* ptr,
     basic_simd_mask<double, simd_abi::avx512_fixed_size<8>> const& mask,
-    FlagType) {
-  _mm512_mask_store_pd(ptr, static_cast<__mmask8>(mask),
-                       static_cast<__m512d>(simd));
+    simd_flags<Flags...> = simd_flag_default) {
+  if constexpr (std::is_same_v<simd_flags<Flags...>,
+                               simd_flags<simd_alignment_vector_aligned>>) {
+    _mm512_mask_store_pd(ptr, static_cast<__mmask8>(mask),
+                         static_cast<__m512d>(simd));
+  } else {
+    _mm512_mask_storeu_pd(ptr, static_cast<__mmask8>(mask),
+                          static_cast<__m512d>(simd));
+  }
 }
 
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
@@ -753,20 +743,21 @@ class basic_simd<float, simd_abi::avx512_fixed_size<8>> {
             gen(std::integral_constant<Impl::simd_size_t, 5>()),
             gen(std::integral_constant<Impl::simd_size_t, 6>()),
             gen(std::integral_constant<Impl::simd_size_t, 7>()))) {}
-  template <typename FlagType>
+  template <typename... Flags>
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit basic_simd(
-      value_type const* ptr, FlagType) noexcept {
-    if constexpr (std::is_same_v<FlagType,
+      value_type const* ptr, simd_flags<Flags...> = {}) noexcept {
+    if constexpr (std::is_same_v<simd_flags<Flags...>,
                                  simd_flags<simd_alignment_vector_aligned>>) {
       m_value = _mm256_load_ps(ptr);
     } else {
       m_value = _mm256_loadu_ps(ptr);
     }
   }
-  template <typename FlagType>
+  template <typename... Flags>
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit basic_simd(
-      const value_type* ptr, mask_type const& mask, FlagType) noexcept {
-    if constexpr (std::is_same_v<FlagType,
+      const value_type* ptr, mask_type const& mask,
+      simd_flags<Flags...> = {}) noexcept {
+    if constexpr (std::is_same_v<simd_flags<Flags...>,
                                  simd_flags<simd_alignment_vector_aligned>>) {
       m_value = _mm256_maskz_load_ps(static_cast<__mmask8>(mask), ptr);
     } else {
@@ -774,29 +765,6 @@ class basic_simd<float, simd_abi::avx512_fixed_size<8>> {
     }
   }
 
-#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_load() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_from(value_type const* ptr,
-                                                       element_aligned_tag) {
-    m_value = _mm256_loadu_ps(ptr);
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_load() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_from(value_type const* ptr,
-                                                       vector_aligned_tag) {
-    m_value = _mm256_load_ps(ptr);
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_store() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_to(
-      value_type* ptr, element_aligned_tag) const {
-    _mm256_storeu_ps(ptr, m_value);
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_store() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_to(value_type* ptr,
-                                                     vector_aligned_tag) const {
-    _mm256_store_ps(ptr, m_value);
-  }
-#endif
-
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION value_type
   operator[](Impl::simd_size_t i) const {
     auto index = _mm256_set1_epi32(i);
@@ -1052,11 +1020,11 @@ KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
   return basic_simd<float, simd_abi::avx512_fixed_size<8>>(ptr, mask, flag);
 }
 
-template <typename FlagType>
+template <typename... Flags>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_unchecked_store(
     basic_simd<float, simd_abi::avx512_fixed_size<8>> const& simd, float* ptr,
-    [[maybe_unused]] FlagType flag = simd_flag_default) {
-  if constexpr (std::is_same_v<FlagType,
+    simd_flags<Flags...> = simd_flag_default) {
+  if constexpr (std::is_same_v<simd_flags<Flags...>,
                                simd_flags<simd_alignment_vector_aligned>>) {
     _mm256_store_ps(ptr, static_cast<__m256>(simd));
   } else {
@@ -1064,22 +1032,34 @@ KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_unchecked_store(
   }
 }
 
-template <typename FlagType>
+template <typename... Flags>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_unchecked_store(
     basic_simd<float, simd_abi::avx512_fixed_size<8>> const& simd, float* ptr,
     basic_simd_mask<float, simd_abi::avx512_fixed_size<8>> const& mask,
-    FlagType) {
-  _mm256_mask_store_ps(ptr, static_cast<__mmask8>(mask),
-                       static_cast<__m256>(simd));
+    simd_flags<Flags...> = simd_flag_default) {
+  if constexpr (std::is_same_v<simd_flags<Flags...>,
+                               simd_flags<simd_alignment_vector_aligned>>) {
+    _mm256_mask_store_ps(ptr, static_cast<__mmask8>(mask),
+                         static_cast<__m256>(simd));
+  } else {
+    _mm256_mask_storeu_ps(ptr, static_cast<__mmask8>(mask),
+                          static_cast<__m256>(simd));
+  }
 }
 
-template <typename FlagType>
+template <typename... Flags>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_partial_store(
     basic_simd<float, simd_abi::avx512_fixed_size<8>> const& simd, float* ptr,
     basic_simd_mask<float, simd_abi::avx512_fixed_size<8>> const& mask,
-    FlagType) {
-  _mm256_mask_store_ps(ptr, static_cast<__mmask8>(mask),
-                       static_cast<__m256>(simd));
+    simd_flags<Flags...> = simd_flag_default) {
+  if constexpr (std::is_same_v<simd_flags<Flags...>,
+                               simd_flags<simd_alignment_vector_aligned>>) {
+    _mm256_mask_store_ps(ptr, static_cast<__mmask8>(mask),
+                         static_cast<__m256>(simd));
+  } else {
+    _mm256_mask_storeu_ps(ptr, static_cast<__mmask8>(mask),
+                          static_cast<__m256>(simd));
+  }
 }
 
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
@@ -1145,20 +1125,21 @@ class basic_simd<float, simd_abi::avx512_fixed_size<16>> {
             gen(std::integral_constant<Impl::simd_size_t, 13>()),
             gen(std::integral_constant<Impl::simd_size_t, 14>()),
             gen(std::integral_constant<Impl::simd_size_t, 15>()))) {}
-  template <typename FlagType>
+  template <typename... Flags>
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit basic_simd(
-      value_type const* ptr, FlagType) noexcept {
-    if constexpr (std::is_same_v<FlagType,
+      value_type const* ptr, simd_flags<Flags...> = {}) noexcept {
+    if constexpr (std::is_same_v<simd_flags<Flags...>,
                                  simd_flags<simd_alignment_vector_aligned>>) {
       m_value = _mm512_load_ps(ptr);
     } else {
       m_value = _mm512_loadu_ps(ptr);
     }
   }
-  template <typename FlagType>
+  template <typename... Flags>
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit basic_simd(
-      const value_type* ptr, mask_type const& mask, FlagType) noexcept {
-    if constexpr (std::is_same_v<FlagType,
+      const value_type* ptr, mask_type const& mask,
+      simd_flags<Flags...> = {}) noexcept {
+    if constexpr (std::is_same_v<simd_flags<Flags...>,
                                  simd_flags<simd_alignment_vector_aligned>>) {
       m_value = _mm512_maskz_load_ps(static_cast<__mmask16>(mask), ptr);
     } else {
@@ -1166,29 +1147,6 @@ class basic_simd<float, simd_abi::avx512_fixed_size<16>> {
     }
   }
 
-#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_load() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_from(value_type const* ptr,
-                                                       element_aligned_tag) {
-    m_value = _mm512_loadu_ps(ptr);
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_load() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_from(value_type const* ptr,
-                                                       vector_aligned_tag) {
-    m_value = _mm512_load_ps(ptr);
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_store() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_to(
-      value_type* ptr, element_aligned_tag) const {
-    _mm512_storeu_ps(ptr, m_value);
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_store() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_to(value_type* ptr,
-                                                     vector_aligned_tag) const {
-    _mm512_store_ps(ptr, m_value);
-  }
-#endif
-
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION value_type
   operator[](Impl::simd_size_t i) const {
     auto index = _mm512_set1_epi32(i);
@@ -1444,11 +1402,11 @@ KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
   return basic_simd<float, simd_abi::avx512_fixed_size<16>>(ptr, mask, flag);
 }
 
-template <typename FlagType>
+template <typename... Flags>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_unchecked_store(
     basic_simd<float, simd_abi::avx512_fixed_size<16>> const& simd, float* ptr,
-    [[maybe_unused]] FlagType flag = simd_flag_default) {
-  if constexpr (std::is_same_v<FlagType,
+    simd_flags<Flags...> = simd_flag_default) {
+  if constexpr (std::is_same_v<simd_flags<Flags...>,
                                simd_flags<simd_alignment_vector_aligned>>) {
     _mm512_store_ps(ptr, static_cast<__m512>(simd));
   } else {
@@ -1456,22 +1414,34 @@ KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_unchecked_store(
   }
 }
 
-template <typename FlagType>
+template <typename... Flags>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_unchecked_store(
     basic_simd<float, simd_abi::avx512_fixed_size<16>> const& simd, float* ptr,
     basic_simd_mask<float, simd_abi::avx512_fixed_size<16>> const& mask,
-    FlagType) {
-  _mm512_mask_store_ps(ptr, static_cast<__mmask16>(mask),
-                       static_cast<__m512>(simd));
+    simd_flags<Flags...> = simd_flag_default) {
+  if constexpr (std::is_same_v<simd_flags<Flags...>,
+                               simd_flags<simd_alignment_vector_aligned>>) {
+    _mm512_mask_store_ps(ptr, static_cast<__mmask16>(mask),
+                         static_cast<__m512>(simd));
+  } else {
+    _mm512_mask_storeu_ps(ptr, static_cast<__mmask16>(mask),
+                          static_cast<__m512>(simd));
+  }
 }
 
-template <typename FlagType>
+template <typename... Flags>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_partial_store(
     basic_simd<float, simd_abi::avx512_fixed_size<16>> const& simd, float* ptr,
     basic_simd_mask<float, simd_abi::avx512_fixed_size<16>> const& mask,
-    FlagType) {
-  _mm512_mask_store_ps(ptr, static_cast<__mmask16>(mask),
-                       static_cast<__m512>(simd));
+    simd_flags<Flags...> = simd_flag_default) {
+  if constexpr (std::is_same_v<simd_flags<Flags...>,
+                               simd_flags<simd_alignment_vector_aligned>>) {
+    _mm512_mask_store_ps(ptr, static_cast<__mmask16>(mask),
+                         static_cast<__m512>(simd));
+  } else {
+    _mm512_mask_storeu_ps(ptr, static_cast<__mmask16>(mask),
+                          static_cast<__m512>(simd));
+  }
 }
 
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
@@ -1536,10 +1506,10 @@ class basic_simd<std::int32_t, simd_abi::avx512_fixed_size<8>> {
             gen(std::integral_constant<Impl::simd_size_t, 5>()),
             gen(std::integral_constant<Impl::simd_size_t, 6>()),
             gen(std::integral_constant<Impl::simd_size_t, 7>()))) {}
-  template <typename FlagType>
+  template <typename... Flags>
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit basic_simd(
-      value_type const* ptr, FlagType) noexcept {
-    if constexpr (std::is_same_v<FlagType,
+      value_type const* ptr, simd_flags<Flags...> = {}) noexcept {
+    if constexpr (std::is_same_v<simd_flags<Flags...>,
                                  simd_flags<simd_alignment_vector_aligned>>) {
       m_value =
           _mm256_maskz_load_epi32(static_cast<__mmask8>(mask_type(true)), ptr);
@@ -1548,10 +1518,11 @@ class basic_simd<std::int32_t, simd_abi::avx512_fixed_size<8>> {
           _mm256_maskz_loadu_epi32(static_cast<__mmask8>(mask_type(true)), ptr);
     }
   }
-  template <typename FlagType>
+  template <typename... Flags>
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit basic_simd(
-      const value_type* ptr, mask_type const& mask, FlagType) noexcept {
-    if constexpr (std::is_same_v<FlagType,
+      const value_type* ptr, mask_type const& mask,
+      simd_flags<Flags...> = {}) noexcept {
+    if constexpr (std::is_same_v<simd_flags<Flags...>,
                                  simd_flags<simd_alignment_vector_aligned>>) {
       m_value = _mm256_maskz_load_epi32(static_cast<__mmask8>(mask), ptr);
     } else {
@@ -1559,33 +1530,6 @@ class basic_simd<std::int32_t, simd_abi::avx512_fixed_size<8>> {
     }
   }
 
-#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_load() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_from(value_type const* ptr,
-                                                       element_aligned_tag) {
-    m_value = _mm256_mask_loadu_epi32(
-        _mm256_set1_epi32(0), static_cast<__mmask8>(mask_type(true)), ptr);
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_load() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_from(value_type const* ptr,
-                                                       vector_aligned_tag) {
-    m_value = _mm256_mask_load_epi32(
-        _mm256_set1_epi32(0), static_cast<__mmask8>(mask_type(true)), ptr);
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_store() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_to(
-      value_type* ptr, element_aligned_tag) const {
-    _mm256_mask_storeu_epi32(ptr, static_cast<__mmask8>(mask_type(true)),
-                             m_value);
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_store() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_to(value_type* ptr,
-                                                     vector_aligned_tag) const {
-    _mm256_mask_store_epi32(ptr, static_cast<__mmask8>(mask_type(true)),
-                            m_value);
-  }
-#endif
-
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION value_type
   operator[](Impl::simd_size_t i) const {
 // _mm256_cvtsi256_si32 was not added in GCC until 11
@@ -1828,13 +1772,13 @@ simd_partial_load(
                                                                   flag);
 }
 
-template <typename FlagType>
+template <typename... Flags>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_unchecked_store(
     basic_simd<std::int32_t, simd_abi::avx512_fixed_size<8>> const& simd,
-    std::int32_t* ptr, [[maybe_unused]] FlagType flag = simd_flag_default) {
+    std::int32_t* ptr, simd_flags<Flags...> = simd_flag_default) {
   using mask_type =
       basic_simd_mask<std::int32_t, simd_abi::avx512_fixed_size<8>>;
-  if constexpr (std::is_same_v<FlagType,
+  if constexpr (std::is_same_v<simd_flags<Flags...>,
                                simd_flags<simd_alignment_vector_aligned>>) {
     _mm256_mask_store_epi32(ptr, static_cast<__mmask8>(mask_type(true)),
                             static_cast<__m256i>(simd));
@@ -1844,24 +1788,36 @@ KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_unchecked_store(
   }
 }
 
-template <typename FlagType>
+template <typename... Flags>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_unchecked_store(
     basic_simd<std::int32_t, simd_abi::avx512_fixed_size<8>> const& simd,
     std::int32_t* ptr,
     basic_simd_mask<std::int32_t, simd_abi::avx512_fixed_size<8>> const& mask,
-    FlagType) {
-  _mm256_mask_store_epi32(ptr, static_cast<__mmask8>(mask),
-                          static_cast<__m256i>(simd));
+    simd_flags<Flags...> = simd_flag_default) {
+  if constexpr (std::is_same_v<simd_flags<Flags...>,
+                               simd_flags<simd_alignment_vector_aligned>>) {
+    _mm256_mask_store_epi32(ptr, static_cast<__mmask8>(mask),
+                            static_cast<__m256i>(simd));
+  } else {
+    _mm256_mask_storeu_epi32(ptr, static_cast<__mmask8>(mask),
+                             static_cast<__m256i>(simd));
+  }
 }
 
-template <typename FlagType>
+template <typename... Flags>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_partial_store(
     basic_simd<std::int32_t, simd_abi::avx512_fixed_size<8>> const& simd,
     std::int32_t* ptr,
     basic_simd_mask<std::int32_t, simd_abi::avx512_fixed_size<8>> const& mask,
-    FlagType) {
-  _mm256_mask_store_epi32(ptr, static_cast<__mmask8>(mask),
-                          static_cast<__m256i>(simd));
+    simd_flags<Flags...> = simd_flag_default) {
+  if constexpr (std::is_same_v<simd_flags<Flags...>,
+                               simd_flags<simd_alignment_vector_aligned>>) {
+    _mm256_mask_store_epi32(ptr, static_cast<__mmask8>(mask),
+                            static_cast<__m256i>(simd));
+  } else {
+    _mm256_mask_storeu_epi32(ptr, static_cast<__mmask8>(mask),
+                             static_cast<__m256i>(simd));
+  }
 }
 
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
@@ -1928,10 +1884,10 @@ class basic_simd<std::int32_t, simd_abi::avx512_fixed_size<16>> {
             gen(std::integral_constant<Impl::simd_size_t, 13>()),
             gen(std::integral_constant<Impl::simd_size_t, 14>()),
             gen(std::integral_constant<Impl::simd_size_t, 15>()))) {}
-  template <typename FlagType>
+  template <typename... Flags>
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit basic_simd(
-      value_type const* ptr, FlagType) noexcept {
-    if constexpr (std::is_same_v<FlagType,
+      value_type const* ptr, simd_flags<Flags...> = {}) noexcept {
+    if constexpr (std::is_same_v<simd_flags<Flags...>,
                                  simd_flags<simd_alignment_vector_aligned>>) {
       m_value = _mm512_load_epi32(ptr);
     } else {
@@ -1939,10 +1895,11 @@ class basic_simd<std::int32_t, simd_abi::avx512_fixed_size<16>> {
       m_value = _mm512_maskz_loadu_epi32(static_cast<__mmask16>(mask), ptr);
     }
   }
-  template <typename FlagType>
+  template <typename... Flags>
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit basic_simd(
-      const value_type* ptr, mask_type const& mask, FlagType) noexcept {
-    if constexpr (std::is_same_v<FlagType,
+      const value_type* ptr, mask_type const& mask,
+      simd_flags<Flags...> = {}) noexcept {
+    if constexpr (std::is_same_v<simd_flags<Flags...>,
                                  simd_flags<simd_alignment_vector_aligned>>) {
       m_value = _mm512_maskz_load_epi32(static_cast<__mmask16>(mask), ptr);
     } else {
@@ -1950,33 +1907,6 @@ class basic_simd<std::int32_t, simd_abi::avx512_fixed_size<16>> {
     }
   }
 
-#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_store() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_to(
-      value_type* ptr, element_aligned_tag) const {
-    _mm512_mask_storeu_epi32(ptr, static_cast<__mmask16>(mask_type(true)),
-                             m_value);
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_store() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_to(value_type* ptr,
-                                                     vector_aligned_tag) const {
-    _mm512_mask_store_epi32(ptr, static_cast<__mmask16>(mask_type(true)),
-                            m_value);
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_load() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_from(value_type const* ptr,
-                                                       element_aligned_tag) {
-    m_value = _mm512_mask_loadu_epi32(
-        _mm512_set1_epi32(0), static_cast<__mmask16>(mask_type(true)), ptr);
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_load() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_from(value_type const* ptr,
-                                                       vector_aligned_tag) {
-    m_value = _mm512_mask_load_epi32(
-        _mm512_set1_epi32(0), static_cast<__mmask16>(mask_type(true)), ptr);
-  }
-#endif
-
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION value_type
   operator[](Impl::simd_size_t i) const {
 // _mm512_cvtsi512_si32 was not added in GCC until 11
@@ -2219,11 +2149,11 @@ simd_partial_load(
                                                                    flag);
 }
 
-template <typename FlagType>
+template <typename... Flags>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_unchecked_store(
     basic_simd<std::int32_t, simd_abi::avx512_fixed_size<16>> const& simd,
-    std::int32_t* ptr, [[maybe_unused]] FlagType flag = simd_flag_default) {
-  if constexpr (std::is_same_v<FlagType,
+    std::int32_t* ptr, simd_flags<Flags...> = simd_flag_default) {
+  if constexpr (std::is_same_v<simd_flags<Flags...>,
                                simd_flags<simd_alignment_vector_aligned>>) {
     _mm512_store_epi32(ptr, static_cast<__m512i>(simd));
   } else {
@@ -2234,13 +2164,13 @@ KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_unchecked_store(
   }
 }
 
-template <typename FlagType>
+template <typename... Flags>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_unchecked_store(
     basic_simd<std::int32_t, simd_abi::avx512_fixed_size<16>> const& simd,
     std::int32_t* ptr,
     basic_simd_mask<std::int32_t, simd_abi::avx512_fixed_size<16>> const& mask,
-    FlagType) {
-  if constexpr (std::is_same_v<FlagType,
+    simd_flags<Flags...> = simd_flag_default) {
+  if constexpr (std::is_same_v<simd_flags<Flags...>,
                                simd_flags<simd_alignment_vector_aligned>>) {
     _mm512_mask_store_epi32(ptr, static_cast<__mmask16>(mask),
                             static_cast<__m512i>(simd));
@@ -2250,14 +2180,20 @@ KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_unchecked_store(
   }
 }
 
-template <typename FlagType>
+template <typename... Flags>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_partial_store(
     basic_simd<std::int32_t, simd_abi::avx512_fixed_size<16>> const& simd,
     std::int32_t* ptr,
     basic_simd_mask<std::int32_t, simd_abi::avx512_fixed_size<16>> const& mask,
-    FlagType) {
-  _mm512_mask_store_epi32(ptr, static_cast<__mmask16>(mask),
-                          static_cast<__m512i>(simd));
+    simd_flags<Flags...> = simd_flag_default) {
+  if constexpr (std::is_same_v<simd_flags<Flags...>,
+                               simd_flags<simd_alignment_vector_aligned>>) {
+    _mm512_mask_store_epi32(ptr, static_cast<__mmask16>(mask),
+                            static_cast<__m512i>(simd));
+  } else {
+    _mm512_mask_storeu_epi32(ptr, static_cast<__mmask16>(mask),
+                             static_cast<__m512i>(simd));
+  }
 }
 
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
@@ -2324,10 +2260,10 @@ class basic_simd<std::uint32_t, simd_abi::avx512_fixed_size<8>> {
             gen(std::integral_constant<Impl::simd_size_t, 5>()),
             gen(std::integral_constant<Impl::simd_size_t, 6>()),
             gen(std::integral_constant<Impl::simd_size_t, 7>()))) {}
-  template <typename FlagType>
+  template <typename... Flags>
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit basic_simd(
-      value_type const* ptr, FlagType) noexcept {
-    if constexpr (std::is_same_v<FlagType,
+      value_type const* ptr, simd_flags<Flags...> = {}) noexcept {
+    if constexpr (std::is_same_v<simd_flags<Flags...>,
                                  simd_flags<simd_alignment_vector_aligned>>) {
       m_value =
           _mm256_maskz_load_epi32(static_cast<__mmask8>(mask_type(true)), ptr);
@@ -2336,10 +2272,11 @@ class basic_simd<std::uint32_t, simd_abi::avx512_fixed_size<8>> {
           _mm256_maskz_loadu_epi32(static_cast<__mmask8>(mask_type(true)), ptr);
     }
   }
-  template <typename FlagType>
+  template <typename... Flags>
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit basic_simd(
-      const value_type* ptr, mask_type const& mask, FlagType) noexcept {
-    if constexpr (std::is_same_v<FlagType,
+      const value_type* ptr, mask_type const& mask,
+      simd_flags<Flags...> = {}) noexcept {
+    if constexpr (std::is_same_v<simd_flags<Flags...>,
                                  simd_flags<simd_alignment_vector_aligned>>) {
       m_value = _mm256_maskz_load_epi32(static_cast<__mmask8>(mask), ptr);
     } else {
@@ -2347,33 +2284,6 @@ class basic_simd<std::uint32_t, simd_abi::avx512_fixed_size<8>> {
     }
   }
 
-#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_store() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_to(
-      value_type* ptr, element_aligned_tag) const {
-    _mm256_mask_storeu_epi32(ptr, static_cast<__mmask8>(mask_type(true)),
-                             m_value);
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_store() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_to(value_type* ptr,
-                                                     vector_aligned_tag) const {
-    _mm256_mask_store_epi32(ptr, static_cast<__mmask8>(mask_type(true)),
-                            m_value);
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_load() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_from(value_type const* ptr,
-                                                       element_aligned_tag) {
-    m_value = _mm256_mask_loadu_epi32(
-        _mm256_set1_epi32(0), static_cast<__mmask8>(mask_type(true)), ptr);
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_load() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_from(value_type const* ptr,
-                                                       vector_aligned_tag) {
-    m_value = _mm256_mask_load_epi32(
-        _mm256_set1_epi32(0), static_cast<__mmask8>(mask_type(true)), ptr);
-  }
-#endif
-
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION value_type
   operator[](Impl::simd_size_t i) const {
 // _mm256_cvtsi256_si32 was not added in GCC until 11
@@ -2609,13 +2519,13 @@ simd_partial_load(
                                                                    flag);
 }
 
-template <typename FlagType>
+template <typename... Flags>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_unchecked_store(
     basic_simd<std::uint32_t, simd_abi::avx512_fixed_size<8>> const& simd,
-    std::uint32_t* ptr, [[maybe_unused]] FlagType flag = simd_flag_default) {
+    std::uint32_t* ptr, simd_flags<Flags...> = simd_flag_default) {
   using mask_type =
       basic_simd_mask<std::uint32_t, simd_abi::avx512_fixed_size<8>>;
-  if constexpr (std::is_same_v<FlagType,
+  if constexpr (std::is_same_v<simd_flags<Flags...>,
                                simd_flags<simd_alignment_vector_aligned>>) {
     _mm256_mask_store_epi32(ptr, static_cast<__mmask8>(mask_type(true)),
                             static_cast<__m256i>(simd));
@@ -2625,24 +2535,36 @@ KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_unchecked_store(
   }
 }
 
-template <typename FlagType>
+template <typename... Flags>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_unchecked_store(
     basic_simd<std::uint32_t, simd_abi::avx512_fixed_size<8>> const& simd,
     std::uint32_t* ptr,
     basic_simd_mask<std::uint32_t, simd_abi::avx512_fixed_size<8>> const& mask,
-    FlagType) {
-  _mm256_mask_store_epi32(ptr, static_cast<__mmask8>(mask),
-                          static_cast<__m256i>(simd));
+    simd_flags<Flags...> = simd_flag_default) {
+  if constexpr (std::is_same_v<simd_flags<Flags...>,
+                               simd_flags<simd_alignment_vector_aligned>>) {
+    _mm256_mask_store_epi32(ptr, static_cast<__mmask8>(mask),
+                            static_cast<__m256i>(simd));
+  } else {
+    _mm256_mask_storeu_epi32(ptr, static_cast<__mmask8>(mask),
+                             static_cast<__m256i>(simd));
+  }
 }
 
-template <typename FlagType>
+template <typename... Flags>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_partial_store(
     basic_simd<std::uint32_t, simd_abi::avx512_fixed_size<8>> const& simd,
     std::uint32_t* ptr,
     basic_simd_mask<std::uint32_t, simd_abi::avx512_fixed_size<8>> const& mask,
-    FlagType) {
-  _mm256_mask_store_epi32(ptr, static_cast<__mmask8>(mask),
-                          static_cast<__m256i>(simd));
+    simd_flags<Flags...> = simd_flag_default) {
+  if constexpr (std::is_same_v<simd_flags<Flags...>,
+                               simd_flags<simd_alignment_vector_aligned>>) {
+    _mm256_mask_store_epi32(ptr, static_cast<__mmask8>(mask),
+                            static_cast<__m256i>(simd));
+  } else {
+    _mm256_mask_storeu_epi32(ptr, static_cast<__mmask8>(mask),
+                             static_cast<__m256i>(simd));
+  }
 }
 
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
@@ -2710,10 +2632,10 @@ class basic_simd<std::uint32_t, simd_abi::avx512_fixed_size<16>> {
             gen(std::integral_constant<Impl::simd_size_t, 13>()),
             gen(std::integral_constant<Impl::simd_size_t, 14>()),
             gen(std::integral_constant<Impl::simd_size_t, 15>()))) {}
-  template <typename FlagType>
+  template <typename... Flags>
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit basic_simd(
-      value_type const* ptr, FlagType) noexcept {
-    if constexpr (std::is_same_v<FlagType,
+      value_type const* ptr, simd_flags<Flags...> = {}) noexcept {
+    if constexpr (std::is_same_v<simd_flags<Flags...>,
                                  simd_flags<simd_alignment_vector_aligned>>) {
       m_value = _mm512_load_epi32(ptr);
     } else {
@@ -2721,10 +2643,11 @@ class basic_simd<std::uint32_t, simd_abi::avx512_fixed_size<16>> {
       m_value = _mm512_maskz_loadu_epi32(static_cast<__mmask16>(mask), ptr);
     }
   }
-  template <typename FlagType>
+  template <typename... Flags>
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit basic_simd(
-      const value_type* ptr, mask_type const& mask, FlagType) noexcept {
-    if constexpr (std::is_same_v<FlagType,
+      const value_type* ptr, mask_type const& mask,
+      simd_flags<Flags...> = {}) noexcept {
+    if constexpr (std::is_same_v<simd_flags<Flags...>,
                                  simd_flags<simd_alignment_vector_aligned>>) {
       m_value = _mm512_maskz_load_epi32(static_cast<__mmask16>(mask), ptr);
     } else {
@@ -2732,33 +2655,6 @@ class basic_simd<std::uint32_t, simd_abi::avx512_fixed_size<16>> {
     }
   }
 
-#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_load() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_from(value_type const* ptr,
-                                                       element_aligned_tag) {
-    m_value = _mm512_mask_loadu_epi32(
-        _mm512_set1_epi32(0), static_cast<__mmask16>(mask_type(true)), ptr);
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_load() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_from(value_type const* ptr,
-                                                       vector_aligned_tag) {
-    m_value = _mm512_mask_load_epi32(
-        _mm512_set1_epi32(0), static_cast<__mmask16>(mask_type(true)), ptr);
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_store() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_to(
-      value_type* ptr, element_aligned_tag) const {
-    _mm512_mask_storeu_epi32(ptr, static_cast<__mmask16>(mask_type(true)),
-                             m_value);
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_store() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_to(value_type* ptr,
-                                                     vector_aligned_tag) const {
-    _mm512_mask_store_epi32(ptr, static_cast<__mmask16>(mask_type(true)),
-                            m_value);
-  }
-#endif
-
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION value_type
   operator[](Impl::simd_size_t i) const {
 // _mm512_cvtsi512_si32 was not added in GCC until 11
@@ -2996,11 +2892,11 @@ simd_partial_load(
                                                                     flag);
 }
 
-template <typename FlagType>
+template <typename... Flags>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_unchecked_store(
     basic_simd<std::uint32_t, simd_abi::avx512_fixed_size<16>> const& simd,
-    std::uint32_t* ptr, [[maybe_unused]] FlagType flag = simd_flag_default) {
-  if constexpr (std::is_same_v<FlagType,
+    std::uint32_t* ptr, simd_flags<Flags...> = simd_flag_default) {
+  if constexpr (std::is_same_v<simd_flags<Flags...>,
                                simd_flags<simd_alignment_vector_aligned>>) {
     _mm512_store_epi32(ptr, static_cast<__m512i>(simd));
   } else {
@@ -3011,13 +2907,13 @@ KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_unchecked_store(
   }
 }
 
-template <typename FlagType>
+template <typename... Flags>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_unchecked_store(
     basic_simd<std::uint32_t, simd_abi::avx512_fixed_size<16>> const& simd,
     std::uint32_t* ptr,
     basic_simd_mask<std::uint32_t, simd_abi::avx512_fixed_size<16>> const& mask,
-    FlagType) {
-  if constexpr (std::is_same_v<FlagType,
+    simd_flags<Flags...> = simd_flag_default) {
+  if constexpr (std::is_same_v<simd_flags<Flags...>,
                                simd_flags<simd_alignment_vector_aligned>>) {
     _mm512_mask_store_epi32(ptr, static_cast<__mmask16>(mask),
                             static_cast<__m512i>(simd));
@@ -3027,13 +2923,13 @@ KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_unchecked_store(
   }
 }
 
-template <typename FlagType>
+template <typename... Flags>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_partial_store(
     basic_simd<std::uint32_t, simd_abi::avx512_fixed_size<16>> const& simd,
     std::uint32_t* ptr,
     basic_simd_mask<std::uint32_t, simd_abi::avx512_fixed_size<16>> const& mask,
-    FlagType) {
-  if constexpr (std::is_same_v<FlagType,
+    simd_flags<Flags...> = simd_flag_default) {
+  if constexpr (std::is_same_v<simd_flags<Flags...>,
                                simd_flags<simd_alignment_vector_aligned>>) {
     _mm512_mask_store_epi32(ptr, static_cast<__mmask16>(mask),
                             static_cast<__m512i>(simd));
@@ -3107,20 +3003,21 @@ class basic_simd<std::int64_t, simd_abi::avx512_fixed_size<8>> {
             gen(std::integral_constant<Impl::simd_size_t, 5>()),
             gen(std::integral_constant<Impl::simd_size_t, 6>()),
             gen(std::integral_constant<Impl::simd_size_t, 7>()))) {}
-  template <typename FlagType>
+  template <typename... Flags>
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit basic_simd(
-      value_type const* ptr, FlagType) noexcept {
-    if constexpr (std::is_same_v<FlagType,
+      value_type const* ptr, simd_flags<Flags...> = {}) noexcept {
+    if constexpr (std::is_same_v<simd_flags<Flags...>,
                                  simd_flags<simd_alignment_vector_aligned>>) {
       m_value = _mm512_load_si512(ptr);
     } else {
       m_value = _mm512_loadu_si512(ptr);
     }
   }
-  template <typename FlagType>
+  template <typename... Flags>
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit basic_simd(
-      const value_type* ptr, mask_type const& mask, FlagType) noexcept {
-    if constexpr (std::is_same_v<FlagType,
+      const value_type* ptr, mask_type const& mask,
+      simd_flags<Flags...> = {}) noexcept {
+    if constexpr (std::is_same_v<simd_flags<Flags...>,
                                  simd_flags<simd_alignment_vector_aligned>>) {
       m_value = _mm512_maskz_load_epi64(static_cast<__mmask8>(mask), ptr);
     } else {
@@ -3128,29 +3025,6 @@ class basic_simd<std::int64_t, simd_abi::avx512_fixed_size<8>> {
     }
   }
 
-#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_load() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_from(value_type const* ptr,
-                                                       element_aligned_tag) {
-    m_value = _mm512_loadu_si512(ptr);
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_load() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_from(value_type const* ptr,
-                                                       vector_aligned_tag) {
-    m_value = _mm512_load_si512(ptr);
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_store() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_to(
-      value_type* ptr, element_aligned_tag) const {
-    _mm512_storeu_si512(ptr, m_value);
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_store() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_to(value_type* ptr,
-                                                     vector_aligned_tag) const {
-    _mm512_store_si512(ptr, m_value);
-  }
-#endif
-
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr basic_simd(
       __m512i const& value_in)
       : m_value(value_in) {}
@@ -3388,13 +3262,13 @@ simd_partial_load(
                                                                   flag);
 }
 
-template <typename FlagType>
+template <typename... Flags>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_unchecked_store(
     basic_simd<std::int64_t, simd_abi::avx512_fixed_size<8>> const& simd,
-    std::int64_t* ptr, [[maybe_unused]] FlagType flag = simd_flag_default) {
+    std::int64_t* ptr, simd_flags<Flags...> = simd_flag_default) {
   using mask_type =
       basic_simd_mask<std::int64_t, simd_abi::avx512_fixed_size<8>>;
-  if constexpr (std::is_same_v<FlagType,
+  if constexpr (std::is_same_v<simd_flags<Flags...>,
                                simd_flags<simd_alignment_vector_aligned>>) {
     _mm512_mask_store_epi64(ptr, static_cast<__mmask8>(mask_type(true)),
                             static_cast<__m512i>(simd));
@@ -3404,24 +3278,36 @@ KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_unchecked_store(
   }
 }
 
-template <typename FlagType>
+template <typename... Flags>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_unchecked_store(
     basic_simd<std::int64_t, simd_abi::avx512_fixed_size<8>> const& simd,
     std::int64_t* ptr,
     basic_simd_mask<std::int64_t, simd_abi::avx512_fixed_size<8>> const& mask,
-    FlagType) {
-  _mm512_mask_store_epi64(ptr, static_cast<__mmask8>(mask),
-                          static_cast<__m512i>(simd));
+    simd_flags<Flags...> = simd_flag_default) {
+  if constexpr (std::is_same_v<simd_flags<Flags...>,
+                               simd_flags<simd_alignment_vector_aligned>>) {
+    _mm512_mask_store_epi64(ptr, static_cast<__mmask8>(mask),
+                            static_cast<__m512i>(simd));
+  } else {
+    _mm512_mask_storeu_epi64(ptr, static_cast<__mmask8>(mask),
+                             static_cast<__m512i>(simd));
+  }
 }
 
-template <typename FlagType>
+template <typename... Flags>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_partial_store(
     basic_simd<std::int64_t, simd_abi::avx512_fixed_size<8>> const& simd,
     std::int64_t* ptr,
     basic_simd_mask<std::int64_t, simd_abi::avx512_fixed_size<8>> const& mask,
-    FlagType) {
-  _mm512_mask_store_epi64(ptr, static_cast<__mmask8>(mask),
-                          static_cast<__m512i>(simd));
+    simd_flags<Flags...> = simd_flag_default) {
+  if constexpr (std::is_same_v<simd_flags<Flags...>,
+                               simd_flags<simd_alignment_vector_aligned>>) {
+    _mm512_mask_store_epi64(ptr, static_cast<__mmask8>(mask),
+                            static_cast<__m512i>(simd));
+  } else {
+    _mm512_mask_storeu_epi64(ptr, static_cast<__mmask8>(mask),
+                             static_cast<__m512i>(simd));
+  }
 }
 
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
@@ -3490,20 +3376,21 @@ class basic_simd<std::uint64_t, simd_abi::avx512_fixed_size<8>> {
             gen(std::integral_constant<Impl::simd_size_t, 5>()),
             gen(std::integral_constant<Impl::simd_size_t, 6>()),
             gen(std::integral_constant<Impl::simd_size_t, 7>()))) {}
-  template <typename FlagType>
+  template <typename... Flags>
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit basic_simd(
-      value_type const* ptr, FlagType) noexcept {
-    if constexpr (std::is_same_v<FlagType,
+      value_type const* ptr, simd_flags<Flags...> = {}) noexcept {
+    if constexpr (std::is_same_v<simd_flags<Flags...>,
                                  simd_flags<simd_alignment_vector_aligned>>) {
       m_value = _mm512_load_si512(ptr);
     } else {
       m_value = _mm512_loadu_si512(ptr);
     }
   }
-  template <typename FlagType>
+  template <typename... Flags>
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit basic_simd(
-      const value_type* ptr, mask_type const& mask, FlagType) noexcept {
-    if constexpr (std::is_same_v<FlagType,
+      const value_type* ptr, mask_type const& mask,
+      simd_flags<Flags...> = {}) noexcept {
+    if constexpr (std::is_same_v<simd_flags<Flags...>,
                                  simd_flags<simd_alignment_vector_aligned>>) {
       m_value = _mm512_maskz_load_epi64(static_cast<__mmask8>(mask), ptr);
     } else {
@@ -3511,29 +3398,6 @@ class basic_simd<std::uint64_t, simd_abi::avx512_fixed_size<8>> {
     }
   }
 
-#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_load() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_from(value_type const* ptr,
-                                                       element_aligned_tag) {
-    m_value = _mm512_loadu_si512(ptr);
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_load() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_from(value_type const* ptr,
-                                                       vector_aligned_tag) {
-    m_value = _mm512_load_si512(ptr);
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_store() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_to(
-      value_type* ptr, element_aligned_tag) const {
-    _mm512_storeu_si512(ptr, m_value);
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_store() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_to(value_type* ptr,
-                                                     vector_aligned_tag) const {
-    _mm512_store_si512(ptr, m_value);
-  }
-#endif
-
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION value_type
   operator[](Impl::simd_size_t i) const {
     value_type tmp[size()];
@@ -3761,13 +3625,13 @@ simd_partial_load(
                                                                    flag);
 }
 
-template <typename FlagType>
+template <typename... Flags>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_unchecked_store(
     basic_simd<std::uint64_t, simd_abi::avx512_fixed_size<8>> const& simd,
-    std::uint64_t* ptr, [[maybe_unused]] FlagType flag = simd_flag_default) {
+    std::uint64_t* ptr, simd_flags<Flags...> = simd_flag_default) {
   using mask_type =
       basic_simd_mask<std::uint64_t, simd_abi::avx512_fixed_size<8>>;
-  if constexpr (std::is_same_v<FlagType,
+  if constexpr (std::is_same_v<simd_flags<Flags...>,
                                simd_flags<simd_alignment_vector_aligned>>) {
     _mm512_mask_store_epi64(ptr, static_cast<__mmask8>(mask_type(true)),
                             static_cast<__m512i>(simd));
@@ -3777,24 +3641,36 @@ KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_unchecked_store(
   }
 }
 
-template <typename FlagType>
+template <typename... Flags>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_unchecked_store(
     basic_simd<std::uint64_t, simd_abi::avx512_fixed_size<8>> const& simd,
     std::uint64_t* ptr,
     basic_simd_mask<std::uint64_t, simd_abi::avx512_fixed_size<8>> const& mask,
-    FlagType) {
-  _mm512_mask_store_epi64(ptr, static_cast<__mmask8>(mask),
-                          static_cast<__m512i>(simd));
+    simd_flags<Flags...> = simd_flag_default) {
+  if constexpr (std::is_same_v<simd_flags<Flags...>,
+                               simd_flags<simd_alignment_vector_aligned>>) {
+    _mm512_mask_store_epi64(ptr, static_cast<__mmask8>(mask),
+                            static_cast<__m512i>(simd));
+  } else {
+    _mm512_mask_storeu_epi64(ptr, static_cast<__mmask8>(mask),
+                             static_cast<__m512i>(simd));
+  }
 }
 
-template <typename FlagType>
+template <typename... Flags>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_partial_store(
     basic_simd<std::uint64_t, simd_abi::avx512_fixed_size<8>> const& simd,
     std::uint64_t* ptr,
     basic_simd_mask<std::uint64_t, simd_abi::avx512_fixed_size<8>> const& mask,
-    FlagType) {
-  _mm512_mask_store_epi64(ptr, static_cast<__mmask8>(mask),
-                          static_cast<__m512i>(simd));
+    simd_flags<Flags...> = simd_flag_default) {
+  if constexpr (std::is_same_v<simd_flags<Flags...>,
+                               simd_flags<simd_alignment_vector_aligned>>) {
+    _mm512_mask_store_epi64(ptr, static_cast<__mmask8>(mask),
+                            static_cast<__m512i>(simd));
+  } else {
+    _mm512_mask_storeu_epi64(ptr, static_cast<__mmask8>(mask),
+                             static_cast<__m512i>(simd));
+  }
 }
 
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
@@ -4015,7 +3891,7 @@ KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_UNCHECKED_GATHER_FROM(
     double, simd_abi::avx512_fixed_size<8>, {
       __m256i idx = static_cast<__m256i>(
           basic_simd<std::int32_t, simd_abi::avx512_fixed_size<8>>{indices});
-      return V(_mm512_i32gather_pd(idx, std::ranges::data(in), 8));
+      return V(_mm512_i32gather_pd(idx, Impl::Ranges::data(in), 8));
     })
 
 KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_UNCHECKED_GATHER_FROM_WITH_MASK(
@@ -4025,7 +3901,7 @@ KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_UNCHECKED_GATHER_FROM_WITH_MASK(
           basic_simd<std::int32_t, simd_abi::avx512_fixed_size<8>>{indices});
       return V(_mm512_mask_i32gather_pd(_mm512_set1_pd(value_type{}),
                                         static_cast<__mmask8>(mask), idx,
-                                        std::ranges::data(in), 8));
+                                        Impl::Ranges::data(in), 8));
     })
 
 KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_PARTIAL_GATHER_FROM(
@@ -4040,15 +3916,15 @@ KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_UNCHECKED_SCATTER_TO(
     double, simd_abi::avx512_fixed_size<8>, {
       __m256i idx = static_cast<__m256i>(
           basic_simd<std::int32_t, simd_abi::avx512_fixed_size<8>>{indices});
-      _mm512_i32scatter_pd(std::ranges::data(out), idx, static_cast<__m512d>(v),
-                           8);
+      _mm512_i32scatter_pd(Impl::Ranges::data(out), idx,
+                           static_cast<__m512d>(v), 8);
     })
 
 KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_UNCHECKED_SCATTER_TO_WITH_MASK(
     double, simd_abi::avx512_fixed_size<8>, {
       __m256i idx = static_cast<__m256i>(
           basic_simd<std::int32_t, simd_abi::avx512_fixed_size<8>>{indices});
-      _mm512_mask_i32scatter_pd(std::ranges::data(out),
+      _mm512_mask_i32scatter_pd(Impl::Ranges::data(out),
                                 static_cast<__mmask8>(mask), idx,
                                 static_cast<__m512d>(v), 8);
     })
@@ -4065,7 +3941,7 @@ KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_UNCHECKED_GATHER_FROM(
     float, simd_abi::avx512_fixed_size<8>, {
       __m256i idx = static_cast<__m256i>(
           basic_simd<std::int32_t, simd_abi::avx512_fixed_size<8>>{indices});
-      return V(_mm256_i32gather_ps(std::ranges::data(in), idx, 4));
+      return V(_mm256_i32gather_ps(Impl::Ranges::data(in), idx, 4));
     })
 
 KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_UNCHECKED_GATHER_FROM_WITH_MASK(
@@ -4076,7 +3952,7 @@ KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_UNCHECKED_GATHER_FROM_WITH_MASK(
       __m256 on = _mm256_castsi256_ps(_mm256_set1_epi32(-1));
       __m256 m  = _mm256_maskz_mov_ps(static_cast<__mmask8>(mask), on);
       return V(_mm256_mask_i32gather_ps(_mm256_set1_ps(value_type{}),
-                                        std::ranges::data(in), idx, m, 4));
+                                        Impl::Ranges::data(in), idx, m, 4));
     })
 
 KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_PARTIAL_GATHER_FROM(
@@ -4091,7 +3967,7 @@ KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_UNCHECKED_SCATTER_TO(
     float, simd_abi::avx512_fixed_size<8>, {
       __m256i idx = static_cast<__m256i>(
           basic_simd<std::int32_t, simd_abi::avx512_fixed_size<8>>{indices});
-      _mm256_i32scatter_ps(std::ranges::data(out), idx, static_cast<__m256>(v),
+      _mm256_i32scatter_ps(Impl::Ranges::data(out), idx, static_cast<__m256>(v),
                            4);
     })
 
@@ -4099,7 +3975,7 @@ KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_UNCHECKED_SCATTER_TO_WITH_MASK(
     float, simd_abi::avx512_fixed_size<8>, {
       __m256i idx = static_cast<__m256i>(
           basic_simd<std::int32_t, simd_abi::avx512_fixed_size<8>>{indices});
-      _mm256_mask_i32scatter_ps(std::ranges::data(out),
+      _mm256_mask_i32scatter_ps(Impl::Ranges::data(out),
                                 static_cast<__mmask8>(mask), idx,
                                 static_cast<__m256>(v), 4);
     })
@@ -4116,7 +3992,7 @@ KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_UNCHECKED_GATHER_FROM(
     float, simd_abi::avx512_fixed_size<16>, {
       __m512i idx = static_cast<__m512i>(
           basic_simd<std::int32_t, simd_abi::avx512_fixed_size<16>>{indices});
-      return V(_mm512_i32gather_ps(idx, std::ranges::data(in), 4));
+      return V(_mm512_i32gather_ps(idx, Impl::Ranges::data(in), 4));
     })
 
 KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_UNCHECKED_GATHER_FROM_WITH_MASK(
@@ -4126,7 +4002,7 @@ KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_UNCHECKED_GATHER_FROM_WITH_MASK(
           basic_simd<std::int32_t, simd_abi::avx512_fixed_size<16>>{indices});
       return V(_mm512_mask_i32gather_ps(_mm512_set1_ps(value_type{}),
                                         static_cast<__mmask16>(mask), idx,
-                                        std::ranges::data(in), 4));
+                                        Impl::Ranges::data(in), 4));
     })
 
 KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_PARTIAL_GATHER_FROM(
@@ -4141,7 +4017,7 @@ KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_UNCHECKED_SCATTER_TO(
     float, simd_abi::avx512_fixed_size<16>, {
       __m512i idx = static_cast<__m512i>(
           basic_simd<std::int32_t, simd_abi::avx512_fixed_size<16>>{indices});
-      _mm512_i32scatter_ps(std::ranges::data(out), idx, static_cast<__m512>(v),
+      _mm512_i32scatter_ps(Impl::Ranges::data(out), idx, static_cast<__m512>(v),
                            4);
     })
 
@@ -4149,7 +4025,7 @@ KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_UNCHECKED_SCATTER_TO_WITH_MASK(
     float, simd_abi::avx512_fixed_size<16>, {
       __m512i idx = static_cast<__m512i>(
           basic_simd<std::int32_t, simd_abi::avx512_fixed_size<16>>{indices});
-      _mm512_mask_i32scatter_ps(std::ranges::data(out),
+      _mm512_mask_i32scatter_ps(Impl::Ranges::data(out),
                                 static_cast<__mmask16>(mask), idx,
                                 static_cast<__m512>(v), 4);
     })
@@ -4166,7 +4042,7 @@ KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_UNCHECKED_GATHER_FROM(
     std::int32_t, simd_abi::avx512_fixed_size<8>, {
       __m256i idx = static_cast<__m256i>(
           basic_simd<std::int32_t, simd_abi::avx512_fixed_size<8>>{indices});
-      return V(_mm256_i32gather_epi32(std::ranges::data(in), idx, 4));
+      return V(_mm256_i32gather_epi32(Impl::Ranges::data(in), idx, 4));
     })
 
 KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_UNCHECKED_GATHER_FROM_WITH_MASK(
@@ -4176,7 +4052,7 @@ KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_UNCHECKED_GATHER_FROM_WITH_MASK(
           basic_simd<std::int32_t, simd_abi::avx512_fixed_size<8>>{indices});
       return V(_mm256_mmask_i32gather_epi32(_mm256_set1_epi32(value_type{}),
                                             static_cast<__mmask8>(mask), idx,
-                                            std::ranges::data(in), 4));
+                                            Impl::Ranges::data(in), 4));
     })
 
 KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_PARTIAL_GATHER_FROM(
@@ -4191,7 +4067,7 @@ KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_UNCHECKED_SCATTER_TO(
     std::int32_t, simd_abi::avx512_fixed_size<8>, {
       __m256i idx = static_cast<__m256i>(
           basic_simd<std::int32_t, simd_abi::avx512_fixed_size<8>>{indices});
-      _mm256_i32scatter_epi32(std::ranges::data(out), idx,
+      _mm256_i32scatter_epi32(Impl::Ranges::data(out), idx,
                               static_cast<__m256i>(v), 4);
     })
 
@@ -4199,7 +4075,7 @@ KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_UNCHECKED_SCATTER_TO_WITH_MASK(
     std::int32_t, simd_abi::avx512_fixed_size<8>, {
       __m256i idx = static_cast<__m256i>(
           basic_simd<std::int32_t, simd_abi::avx512_fixed_size<8>>{indices});
-      _mm256_mask_i32scatter_epi32(std::ranges::data(out),
+      _mm256_mask_i32scatter_epi32(Impl::Ranges::data(out),
                                    static_cast<__mmask8>(mask), idx,
                                    static_cast<__m256i>(v), 4);
     })
@@ -4216,7 +4092,7 @@ KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_UNCHECKED_GATHER_FROM(
     std::int32_t, simd_abi::avx512_fixed_size<16>, {
       __m512i idx = static_cast<__m512i>(
           basic_simd<std::int32_t, simd_abi::avx512_fixed_size<16>>{indices});
-      return V(_mm512_i32gather_epi32(idx, std::ranges::data(in), 4));
+      return V(_mm512_i32gather_epi32(idx, Impl::Ranges::data(in), 4));
     })
 
 KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_UNCHECKED_GATHER_FROM_WITH_MASK(
@@ -4226,7 +4102,7 @@ KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_UNCHECKED_GATHER_FROM_WITH_MASK(
           basic_simd<std::int32_t, simd_abi::avx512_fixed_size<16>>{indices});
       return V(_mm512_mask_i32gather_epi32(_mm512_set1_epi32(value_type{}),
                                            static_cast<__mmask16>(mask), idx,
-                                           std::ranges::data(in), 4));
+                                           Impl::Ranges::data(in), 4));
     })
 
 KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_PARTIAL_GATHER_FROM(
@@ -4241,7 +4117,7 @@ KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_UNCHECKED_SCATTER_TO(
     std::int32_t, simd_abi::avx512_fixed_size<16>, {
       __m512i idx = static_cast<__m512i>(
           basic_simd<std::int32_t, simd_abi::avx512_fixed_size<16>>{indices});
-      _mm512_i32scatter_epi32(std::ranges::data(out), idx,
+      _mm512_i32scatter_epi32(Impl::Ranges::data(out), idx,
                               static_cast<__m512i>(v), 4);
     })
 
@@ -4249,7 +4125,7 @@ KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_UNCHECKED_SCATTER_TO_WITH_MASK(
     std::int32_t, simd_abi::avx512_fixed_size<16>, {
       __m512i idx = static_cast<__m512i>(
           basic_simd<std::int32_t, simd_abi::avx512_fixed_size<16>>{indices});
-      _mm512_mask_i32scatter_epi32(std::ranges::data(out),
+      _mm512_mask_i32scatter_epi32(Impl::Ranges::data(out),
                                    static_cast<__mmask16>(mask), idx,
                                    static_cast<__m512i>(v), 4);
     })
@@ -4267,7 +4143,7 @@ KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_UNCHECKED_GATHER_FROM(
       __m256i idx = static_cast<__m256i>(
           basic_simd<std::int32_t, simd_abi::avx512_fixed_size<8>>{indices});
       return V(_mm256_i32gather_epi32(
-          reinterpret_cast<const int*>(std::ranges::data(in)), idx, 4));
+          reinterpret_cast<const int*>(Impl::Ranges::data(in)), idx, 4));
     })
 
 KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_UNCHECKED_GATHER_FROM_WITH_MASK(
@@ -4277,7 +4153,7 @@ KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_UNCHECKED_GATHER_FROM_WITH_MASK(
           basic_simd<std::int32_t, simd_abi::avx512_fixed_size<8>>{indices});
       return V(_mm256_mmask_i32gather_epi32(_mm256_set1_epi32(value_type{}),
                                             static_cast<__mmask8>(mask), idx,
-                                            std::ranges::data(in), 4));
+                                            Impl::Ranges::data(in), 4));
     })
 
 KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_PARTIAL_GATHER_FROM(
@@ -4292,7 +4168,7 @@ KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_UNCHECKED_SCATTER_TO(
     std::uint32_t, simd_abi::avx512_fixed_size<8>, {
       __m256i idx = static_cast<__m256i>(
           basic_simd<std::int32_t, simd_abi::avx512_fixed_size<8>>{indices});
-      _mm256_i32scatter_epi32(std::ranges::data(out), idx,
+      _mm256_i32scatter_epi32(Impl::Ranges::data(out), idx,
                               static_cast<__m256i>(v), 4);
     })
 
@@ -4300,7 +4176,7 @@ KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_UNCHECKED_SCATTER_TO_WITH_MASK(
     std::uint32_t, simd_abi::avx512_fixed_size<8>, {
       __m256i idx = static_cast<__m256i>(
           basic_simd<std::int32_t, simd_abi::avx512_fixed_size<8>>{indices});
-      _mm256_mask_i32scatter_epi32(std::ranges::data(out),
+      _mm256_mask_i32scatter_epi32(Impl::Ranges::data(out),
                                    static_cast<__mmask8>(mask), idx,
                                    static_cast<__m256i>(v), 4);
     })
@@ -4317,7 +4193,7 @@ KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_UNCHECKED_GATHER_FROM(
     std::uint32_t, simd_abi::avx512_fixed_size<16>, {
       __m512i idx = static_cast<__m512i>(
           basic_simd<std::int32_t, simd_abi::avx512_fixed_size<16>>{indices});
-      return V(_mm512_i32gather_epi32(idx, std::ranges::data(in), 4));
+      return V(_mm512_i32gather_epi32(idx, Impl::Ranges::data(in), 4));
     })
 
 KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_UNCHECKED_GATHER_FROM_WITH_MASK(
@@ -4327,7 +4203,7 @@ KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_UNCHECKED_GATHER_FROM_WITH_MASK(
           basic_simd<std::int32_t, simd_abi::avx512_fixed_size<16>>{indices});
       return V(_mm512_mask_i32gather_epi32(_mm512_set1_epi32(value_type{}),
                                            static_cast<__mmask16>(mask), idx,
-                                           std::ranges::data(in), 4));
+                                           Impl::Ranges::data(in), 4));
     })
 
 KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_PARTIAL_GATHER_FROM(
@@ -4342,7 +4218,7 @@ KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_UNCHECKED_SCATTER_TO(
     std::uint32_t, simd_abi::avx512_fixed_size<16>, {
       __m512i idx = static_cast<__m512i>(
           basic_simd<std::int32_t, simd_abi::avx512_fixed_size<16>>{indices});
-      _mm512_i32scatter_epi32(std::ranges::data(out), idx,
+      _mm512_i32scatter_epi32(Impl::Ranges::data(out), idx,
                               static_cast<__m512i>(v), 4);
     })
 
@@ -4350,7 +4226,7 @@ KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_UNCHECKED_SCATTER_TO_WITH_MASK(
     std::uint32_t, simd_abi::avx512_fixed_size<16>, {
       __m512i idx = static_cast<__m512i>(
           basic_simd<std::int32_t, simd_abi::avx512_fixed_size<16>>{indices});
-      _mm512_mask_i32scatter_epi32(std::ranges::data(out),
+      _mm512_mask_i32scatter_epi32(Impl::Ranges::data(out),
                                    static_cast<__mmask16>(mask), idx,
                                    static_cast<__m512i>(v), 4);
     })
@@ -4367,7 +4243,7 @@ KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_UNCHECKED_GATHER_FROM(
     std::int64_t, simd_abi::avx512_fixed_size<8>, {
       __m256i idx = static_cast<__m256i>(
           basic_simd<std::int32_t, simd_abi::avx512_fixed_size<8>>{indices});
-      return V(_mm512_i32gather_epi64(idx, std::ranges::data(in), 8));
+      return V(_mm512_i32gather_epi64(idx, Impl::Ranges::data(in), 8));
     })
 
 KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_UNCHECKED_GATHER_FROM_WITH_MASK(
@@ -4377,7 +4253,7 @@ KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_UNCHECKED_GATHER_FROM_WITH_MASK(
           basic_simd<std::int32_t, simd_abi::avx512_fixed_size<8>>{indices});
       return V(_mm512_mask_i32gather_epi64(_mm512_set1_epi64(value_type{}),
                                            static_cast<__mmask8>(mask), idx,
-                                           std::ranges::data(in), 8));
+                                           Impl::Ranges::data(in), 8));
     })
 
 KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_PARTIAL_GATHER_FROM(
@@ -4392,7 +4268,7 @@ KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_UNCHECKED_SCATTER_TO(
     std::int64_t, simd_abi::avx512_fixed_size<8>, {
       __m256i idx = static_cast<__m256i>(
           basic_simd<std::int32_t, simd_abi::avx512_fixed_size<8>>{indices});
-      _mm512_i32scatter_epi64(std::ranges::data(out), idx,
+      _mm512_i32scatter_epi64(Impl::Ranges::data(out), idx,
                               static_cast<__m512i>(v), 8);
     })
 
@@ -4400,7 +4276,7 @@ KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_UNCHECKED_SCATTER_TO_WITH_MASK(
     std::int64_t, simd_abi::avx512_fixed_size<8>, {
       __m256i idx = static_cast<__m256i>(
           basic_simd<std::int32_t, simd_abi::avx512_fixed_size<8>>{indices});
-      _mm512_mask_i32scatter_epi64(std::ranges::data(out),
+      _mm512_mask_i32scatter_epi64(Impl::Ranges::data(out),
                                    static_cast<__mmask8>(mask), idx,
                                    static_cast<__m512i>(v), 8);
     })
@@ -4417,7 +4293,7 @@ KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_UNCHECKED_GATHER_FROM(
     std::uint64_t, simd_abi::avx512_fixed_size<8>, {
       __m256i idx = static_cast<__m256i>(
           basic_simd<std::int32_t, simd_abi::avx512_fixed_size<8>>{indices});
-      return V(_mm512_i32gather_epi64(idx, std::ranges::data(in), 8));
+      return V(_mm512_i32gather_epi64(idx, Impl::Ranges::data(in), 8));
     })
 
 KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_UNCHECKED_GATHER_FROM_WITH_MASK(
@@ -4427,7 +4303,7 @@ KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_UNCHECKED_GATHER_FROM_WITH_MASK(
           basic_simd<std::int32_t, simd_abi::avx512_fixed_size<8>>{indices});
       return V(_mm512_mask_i32gather_epi64(_mm512_set1_epi64(value_type{}),
                                            static_cast<__mmask8>(mask), idx,
-                                           std::ranges::data(in), 8));
+                                           Impl::Ranges::data(in), 8));
     })
 
 KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_PARTIAL_GATHER_FROM(
@@ -4442,7 +4318,7 @@ KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_UNCHECKED_SCATTER_TO(
     std::uint64_t, simd_abi::avx512_fixed_size<8>, {
       __m256i idx = static_cast<__m256i>(
           basic_simd<std::int32_t, simd_abi::avx512_fixed_size<8>>{indices});
-      _mm512_i32scatter_epi64(std::ranges::data(out), idx,
+      _mm512_i32scatter_epi64(Impl::Ranges::data(out), idx,
                               static_cast<__m512i>(v), 8);
     })
 
@@ -4450,7 +4326,7 @@ KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_UNCHECKED_SCATTER_TO_WITH_MASK(
     std::uint64_t, simd_abi::avx512_fixed_size<8>, {
       __m256i idx = static_cast<__m256i>(
           basic_simd<std::int32_t, simd_abi::avx512_fixed_size<8>>{indices});
-      _mm512_mask_i32scatter_epi64(std::ranges::data(out),
+      _mm512_mask_i32scatter_epi64(Impl::Ranges::data(out),
                                    static_cast<__mmask8>(mask), idx,
                                    static_cast<__m512i>(v), 8);
     })
@@ -4463,1032 +4339,6 @@ KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_PARTIAL_SCATTER_TO_WITH_MASK(
     std::uint64_t, simd_abi::avx512_fixed_size<8>,
     { unchecked_scatter_to<V>(v, out, mask, indices, flag); })
 
-#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4
-KOKKOS_IMPL_DISABLE_DEPRECATED_WARNINGS_PUSH()
-template <>
-class KOKKOS_DEPRECATED const_where_expression<
-    basic_simd_mask<double, simd_abi::avx512_fixed_size<8>>,
-    basic_simd<double, simd_abi::avx512_fixed_size<8>>> {
- public:
-  using abi_type   = simd_abi::avx512_fixed_size<8>;
-  using value_type = basic_simd<double, abi_type>;
-  using mask_type  = basic_simd_mask<double, abi_type>;
-
- protected:
-  value_type& m_value;
-  mask_type const& m_mask;
-
- public:
-  const_where_expression(mask_type const& mask_arg, value_type const& value_arg)
-      : m_value(const_cast<value_type&>(value_arg)), m_mask(mask_arg) {}
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_to(double* mem, element_aligned_tag) const {
-    _mm512_mask_storeu_pd(mem, static_cast<__mmask8>(m_mask),
-                          static_cast<__m512d>(m_value));
-  }
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_to(double* mem, vector_aligned_tag) const {
-    _mm512_mask_store_pd(mem, static_cast<__mmask8>(m_mask),
-                         static_cast<__m512d>(m_value));
-  }
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void scatter_to(
-      double* mem,
-      basic_simd<std::int32_t, simd_abi::avx512_fixed_size<8>> const& index)
-      const {
-    _mm512_mask_i32scatter_pd(mem, static_cast<__mmask8>(m_mask),
-                              static_cast<__m256i>(index),
-                              static_cast<__m512d>(m_value), 8);
-  }
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION value_type const& impl_get_value()
-      const {
-    return m_value;
-  }
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION mask_type const& impl_get_mask() const {
-    return m_mask;
-  }
-};
-
-template <>
-class KOKKOS_DEPRECATED
-    where_expression<basic_simd_mask<double, simd_abi::avx512_fixed_size<8>>,
-                     basic_simd<double, simd_abi::avx512_fixed_size<8>>>
-    : public const_where_expression<
-          basic_simd_mask<double, simd_abi::avx512_fixed_size<8>>,
-          basic_simd<double, simd_abi::avx512_fixed_size<8>>> {
- public:
-  where_expression(
-      basic_simd_mask<double, simd_abi::avx512_fixed_size<8>> const& mask_arg,
-      basic_simd<double, simd_abi::avx512_fixed_size<8>>& value_arg)
-      : const_where_expression(mask_arg, value_arg) {}
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_from(double const* mem, element_aligned_tag) {
-    m_value = value_type(_mm512_mask_loadu_pd(
-        _mm512_set1_pd(0.0), static_cast<__mmask8>(m_mask), mem));
-  }
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_from(double const* mem, vector_aligned_tag) {
-    m_value = value_type(_mm512_mask_load_pd(
-        _mm512_set1_pd(0.0), static_cast<__mmask8>(m_mask), mem));
-  }
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void gather_from(
-      double const* mem,
-      basic_simd<std::int32_t, simd_abi::avx512_fixed_size<8>> const& index) {
-    m_value = value_type(_mm512_mask_i32gather_pd(
-        static_cast<__m512d>(m_value), static_cast<__mmask8>(m_mask),
-        static_cast<__m256i>(index), mem, 8));
-  }
-  template <class U,
-            std::enable_if_t<
-                std::is_convertible_v<
-                    U, basic_simd<double, simd_abi::avx512_fixed_size<8>>>,
-                bool> = false>
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void operator=(U&& x) {
-    auto const x_as_value_type =
-        static_cast<basic_simd<double, simd_abi::avx512_fixed_size<8>>>(
-            std::forward<U>(x));
-    m_value =
-        basic_simd<double, simd_abi::avx512_fixed_size<8>>(_mm512_mask_blend_pd(
-            static_cast<__mmask8>(m_mask), static_cast<__m512d>(m_value),
-            static_cast<__m512d>(x_as_value_type)));
-  }
-};
-
-template <>
-class KOKKOS_DEPRECATED const_where_expression<
-    basic_simd_mask<float, simd_abi::avx512_fixed_size<8>>,
-    basic_simd<float, simd_abi::avx512_fixed_size<8>>> {
- public:
-  using abi_type   = simd_abi::avx512_fixed_size<8>;
-  using value_type = basic_simd<float, abi_type>;
-  using mask_type  = basic_simd_mask<float, abi_type>;
-
- protected:
-  value_type& m_value;
-  mask_type const& m_mask;
-
- public:
-  const_where_expression(mask_type const& mask_arg, value_type const& value_arg)
-      : m_value(const_cast<value_type&>(value_arg)), m_mask(mask_arg) {}
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_to(float* mem, element_aligned_tag) const {
-    _mm256_mask_storeu_ps(mem, static_cast<__mmask8>(m_mask),
-                          static_cast<__m256>(m_value));
-  }
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_to(float* mem, vector_aligned_tag) const {
-    _mm256_mask_store_ps(mem, static_cast<__mmask8>(m_mask),
-                         static_cast<__m256>(m_value));
-  }
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void scatter_to(
-      float* mem,
-      basic_simd<std::int32_t, simd_abi::avx512_fixed_size<8>> const& index)
-      const {
-    _mm256_mask_i32scatter_ps(mem, static_cast<__mmask8>(m_mask),
-                              static_cast<__m256i>(index),
-                              static_cast<__m256>(m_value), 4);
-  }
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION value_type const& impl_get_value()
-      const {
-    return m_value;
-  }
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION mask_type const& impl_get_mask() const {
-    return m_mask;
-  }
-};
-
-template <>
-class KOKKOS_DEPRECATED
-    where_expression<basic_simd_mask<float, simd_abi::avx512_fixed_size<8>>,
-                     basic_simd<float, simd_abi::avx512_fixed_size<8>>>
-    : public const_where_expression<
-          basic_simd_mask<float, simd_abi::avx512_fixed_size<8>>,
-          basic_simd<float, simd_abi::avx512_fixed_size<8>>> {
- public:
-  where_expression(
-      basic_simd_mask<float, simd_abi::avx512_fixed_size<8>> const& mask_arg,
-      basic_simd<float, simd_abi::avx512_fixed_size<8>>& value_arg)
-      : const_where_expression(mask_arg, value_arg) {}
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_from(float const* mem, element_aligned_tag) {
-    m_value = value_type(_mm256_mask_loadu_ps(
-        _mm256_set1_ps(0.0), static_cast<__mmask8>(m_mask), mem));
-  }
-  void copy_from(float const* mem, vector_aligned_tag) {
-    m_value = value_type(_mm256_mask_load_ps(
-        _mm256_set1_ps(0.0), static_cast<__mmask8>(m_mask), mem));
-  }
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void gather_from(
-      float const* mem,
-      basic_simd<std::int32_t, simd_abi::avx512_fixed_size<8>> const& index) {
-    __m256 on   = _mm256_castsi256_ps(_mm256_set1_epi32(-1));
-    __m256 mask = _mm256_maskz_mov_ps(static_cast<__mmask8>(m_mask), on);
-    m_value     = value_type(
-        _mm256_mask_i32gather_ps(static_cast<__m256>(m_value), mem,
-                                     static_cast<__m256i>(index), mask, 4));
-  }
-  template <class U,
-            std::enable_if_t<
-                std::is_convertible_v<
-                    U, basic_simd<float, simd_abi::avx512_fixed_size<8>>>,
-                bool> = false>
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void operator=(U&& x) {
-    auto const x_as_value_type =
-        static_cast<basic_simd<float, simd_abi::avx512_fixed_size<8>>>(
-            std::forward<U>(x));
-    m_value =
-        basic_simd<float, simd_abi::avx512_fixed_size<8>>(_mm256_mask_blend_ps(
-            static_cast<__mmask8>(m_mask), static_cast<__m256>(m_value),
-            static_cast<__m256>(x_as_value_type)));
-  }
-};
-
-template <>
-class KOKKOS_DEPRECATED const_where_expression<
-    basic_simd_mask<float, simd_abi::avx512_fixed_size<16>>,
-    basic_simd<float, simd_abi::avx512_fixed_size<16>>> {
- public:
-  using abi_type   = simd_abi::avx512_fixed_size<16>;
-  using value_type = basic_simd<float, abi_type>;
-  using mask_type  = basic_simd_mask<float, abi_type>;
-
- protected:
-  value_type& m_value;
-  mask_type const& m_mask;
-
- public:
-  const_where_expression(mask_type const& mask_arg, value_type const& value_arg)
-      : m_value(const_cast<value_type&>(value_arg)), m_mask(mask_arg) {}
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_to(float* mem, element_aligned_tag) const {
-    _mm512_mask_storeu_ps(mem, static_cast<__mmask16>(m_mask),
-                          static_cast<__m512>(m_value));
-  }
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_to(float* mem, vector_aligned_tag) const {
-    _mm512_mask_store_ps(mem, static_cast<__mmask16>(m_mask),
-                         static_cast<__m512>(m_value));
-  }
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void scatter_to(
-      float* mem,
-      basic_simd<std::int32_t, simd_abi::avx512_fixed_size<16>> const& index)
-      const {
-    _mm512_mask_i32scatter_ps(mem, static_cast<__mmask16>(m_mask),
-                              static_cast<__m512i>(index),
-                              static_cast<__m512>(m_value), 4);
-  }
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION value_type const& impl_get_value()
-      const {
-    return m_value;
-  }
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION mask_type const& impl_get_mask() const {
-    return m_mask;
-  }
-};
-
-template <>
-class KOKKOS_DEPRECATED
-    where_expression<basic_simd_mask<float, simd_abi::avx512_fixed_size<16>>,
-                     basic_simd<float, simd_abi::avx512_fixed_size<16>>>
-    : public const_where_expression<
-          basic_simd_mask<float, simd_abi::avx512_fixed_size<16>>,
-          basic_simd<float, simd_abi::avx512_fixed_size<16>>> {
- public:
-  where_expression(
-      basic_simd_mask<float, simd_abi::avx512_fixed_size<16>> const& mask_arg,
-      basic_simd<float, simd_abi::avx512_fixed_size<16>>& value_arg)
-      : const_where_expression(mask_arg, value_arg) {}
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_from(float const* mem, element_aligned_tag) {
-    m_value = value_type(_mm512_mask_loadu_ps(
-        _mm512_set1_ps(0.0), static_cast<__mmask16>(m_mask), mem));
-  }
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_from(float const* mem, vector_aligned_tag) {
-    m_value = value_type(_mm512_mask_load_ps(
-        _mm512_set1_ps(0.0), static_cast<__mmask16>(m_mask), mem));
-  }
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void gather_from(
-      float const* mem,
-      basic_simd<std::int32_t, simd_abi::avx512_fixed_size<16>> const& index) {
-    m_value = value_type(_mm512_mask_i32gather_ps(
-        static_cast<__m512>(m_value), static_cast<__mmask16>(m_mask),
-        static_cast<__m512i>(index), mem, 4));
-  }
-  template <class U,
-            std::enable_if_t<
-                std::is_convertible_v<
-                    U, basic_simd<float, simd_abi::avx512_fixed_size<16>>>,
-                bool> = false>
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void operator=(U&& x) {
-    auto const x_as_value_type =
-        static_cast<basic_simd<float, simd_abi::avx512_fixed_size<16>>>(
-            std::forward<U>(x));
-    m_value =
-        basic_simd<float, simd_abi::avx512_fixed_size<16>>(_mm512_mask_blend_ps(
-            static_cast<__mmask16>(m_mask), static_cast<__m512>(m_value),
-            static_cast<__m512>(x_as_value_type)));
-  }
-};
-
-template <>
-class KOKKOS_DEPRECATED const_where_expression<
-    basic_simd_mask<std::int32_t, simd_abi::avx512_fixed_size<8>>,
-    basic_simd<std::int32_t, simd_abi::avx512_fixed_size<8>>> {
- public:
-  using abi_type   = simd_abi::avx512_fixed_size<8>;
-  using value_type = basic_simd<std::int32_t, abi_type>;
-  using mask_type  = basic_simd_mask<std::int32_t, abi_type>;
-
- protected:
-  value_type& m_value;
-  mask_type const& m_mask;
-
- public:
-  const_where_expression(mask_type const& mask_arg, value_type const& value_arg)
-      : m_value(const_cast<value_type&>(value_arg)), m_mask(mask_arg) {}
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_to(std::int32_t* mem, element_aligned_tag) const {
-    _mm256_mask_storeu_epi32(mem, static_cast<__mmask8>(m_mask),
-                             static_cast<__m256i>(m_value));
-  }
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_to(std::int32_t* mem, vector_aligned_tag) const {
-    _mm256_mask_store_epi32(mem, static_cast<__mmask8>(m_mask),
-                            static_cast<__m256i>(m_value));
-  }
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void scatter_to(
-      std::int32_t* mem,
-      basic_simd<std::int32_t, simd_abi::avx512_fixed_size<8>> const& index)
-      const {
-    _mm256_mask_i32scatter_epi32(mem, static_cast<__mmask8>(m_mask),
-                                 static_cast<__m256i>(index),
-                                 static_cast<__m256i>(m_value), 4);
-  }
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION value_type const& impl_get_value()
-      const {
-    return m_value;
-  }
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION mask_type const& impl_get_mask() const {
-    return m_mask;
-  }
-};
-
-template <>
-class KOKKOS_DEPRECATED where_expression<
-    basic_simd_mask<std::int32_t, simd_abi::avx512_fixed_size<8>>,
-    basic_simd<std::int32_t, simd_abi::avx512_fixed_size<8>>>
-    : public const_where_expression<
-          basic_simd_mask<std::int32_t, simd_abi::avx512_fixed_size<8>>,
-          basic_simd<std::int32_t, simd_abi::avx512_fixed_size<8>>> {
- public:
-  where_expression(
-      basic_simd_mask<std::int32_t, simd_abi::avx512_fixed_size<8>> const&
-          mask_arg,
-      basic_simd<std::int32_t, simd_abi::avx512_fixed_size<8>>& value_arg)
-      : const_where_expression(mask_arg, value_arg) {}
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_from(std::int32_t const* mem, element_aligned_tag) {
-    m_value = value_type(_mm256_mask_loadu_epi32(
-        _mm256_set1_epi32(0), static_cast<__mmask8>(m_mask), mem));
-  }
-  void copy_from(std::int32_t const* mem, vector_aligned_tag) {
-    m_value = value_type(_mm256_mask_load_epi32(
-        _mm256_set1_epi32(0), static_cast<__mmask8>(m_mask), mem));
-  }
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void gather_from(
-      std::int32_t const* mem,
-      basic_simd<std::int32_t, simd_abi::avx512_fixed_size<8>> const& index) {
-    m_value = value_type(_mm256_mmask_i32gather_epi32(
-        static_cast<__m256i>(m_value), static_cast<__mmask8>(m_mask),
-        static_cast<__m256i>(index), mem, 4));
-  }
-
-  template <
-      class U,
-      std::enable_if_t<
-          std::is_convertible_v<
-              U, basic_simd<std::int32_t, simd_abi::avx512_fixed_size<8>>>,
-          bool> = false>
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void operator=(U&& x) {
-    auto const x_as_value_type =
-        static_cast<basic_simd<std::int32_t, simd_abi::avx512_fixed_size<8>>>(
-            std::forward<U>(x));
-    m_value = basic_simd<std::int32_t, simd_abi::avx512_fixed_size<8>>(
-        _mm256_mask_blend_epi32(static_cast<__mmask8>(m_mask),
-                                static_cast<__m256i>(m_value),
-                                static_cast<__m256i>(x_as_value_type)));
-  }
-};
-
-template <>
-class KOKKOS_DEPRECATED const_where_expression<
-    basic_simd_mask<std::int32_t, simd_abi::avx512_fixed_size<16>>,
-    basic_simd<std::int32_t, simd_abi::avx512_fixed_size<16>>> {
- public:
-  using abi_type   = simd_abi::avx512_fixed_size<16>;
-  using value_type = basic_simd<std::int32_t, abi_type>;
-  using mask_type  = basic_simd_mask<std::int32_t, abi_type>;
-
- protected:
-  value_type& m_value;
-  mask_type const& m_mask;
-
- public:
-  const_where_expression(mask_type const& mask_arg, value_type const& value_arg)
-      : m_value(const_cast<value_type&>(value_arg)), m_mask(mask_arg) {}
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_to(std::int32_t* mem, element_aligned_tag) const {
-    _mm512_mask_storeu_epi32(mem, static_cast<__mmask16>(m_mask),
-                             static_cast<__m512i>(m_value));
-  }
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_to(std::int32_t* mem, vector_aligned_tag) const {
-    _mm512_mask_store_epi32(mem, static_cast<__mmask16>(m_mask),
-                            static_cast<__m512i>(m_value));
-  }
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void scatter_to(
-      std::int32_t* mem,
-      basic_simd<std::int32_t, simd_abi::avx512_fixed_size<16>> const& index)
-      const {
-    _mm512_mask_i32scatter_epi32(mem, static_cast<__mmask16>(m_mask),
-                                 static_cast<__m512i>(index),
-                                 static_cast<__m512i>(m_value), 4);
-  }
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION value_type const& impl_get_value()
-      const {
-    return m_value;
-  }
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION mask_type const& impl_get_mask() const {
-    return m_mask;
-  }
-};
-
-template <>
-class KOKKOS_DEPRECATED where_expression<
-    basic_simd_mask<std::int32_t, simd_abi::avx512_fixed_size<16>>,
-    basic_simd<std::int32_t, simd_abi::avx512_fixed_size<16>>>
-    : public const_where_expression<
-          basic_simd_mask<std::int32_t, simd_abi::avx512_fixed_size<16>>,
-          basic_simd<std::int32_t, simd_abi::avx512_fixed_size<16>>> {
- public:
-  where_expression(
-      basic_simd_mask<std::int32_t, simd_abi::avx512_fixed_size<16>> const&
-          mask_arg,
-      basic_simd<std::int32_t, simd_abi::avx512_fixed_size<16>>& value_arg)
-      : const_where_expression(mask_arg, value_arg) {}
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_from(std::int32_t const* mem, element_aligned_tag) {
-    m_value = value_type(_mm512_mask_loadu_epi32(
-        _mm512_set1_epi32(0), static_cast<__mmask16>(m_mask), mem));
-  }
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_from(std::int32_t const* mem, vector_aligned_tag) {
-    m_value = value_type(_mm512_mask_load_epi32(
-        _mm512_set1_epi32(0), static_cast<__mmask16>(m_mask), mem));
-  }
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void gather_from(
-      std::int32_t const* mem,
-      basic_simd<std::int32_t, simd_abi::avx512_fixed_size<16>> const& index) {
-    m_value = value_type(_mm512_mask_i32gather_epi32(
-        static_cast<__m512i>(m_value), static_cast<__mmask16>(m_mask),
-        static_cast<__m512i>(index), mem, 4));
-  }
-  template <
-      class U,
-      std::enable_if_t<
-          std::is_convertible_v<
-              U, basic_simd<std::int32_t, simd_abi::avx512_fixed_size<16>>>,
-          bool> = false>
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void operator=(U&& x) {
-    auto const x_as_value_type =
-        static_cast<basic_simd<std::int32_t, simd_abi::avx512_fixed_size<16>>>(
-            std::forward<U>(x));
-    m_value = basic_simd<std::int32_t, simd_abi::avx512_fixed_size<16>>(
-        _mm512_mask_blend_epi32(static_cast<__mmask16>(m_mask),
-                                static_cast<__m512i>(m_value),
-                                static_cast<__m512i>(x_as_value_type)));
-  }
-};
-
-template <>
-class KOKKOS_DEPRECATED const_where_expression<
-    basic_simd_mask<std::uint32_t, simd_abi::avx512_fixed_size<8>>,
-    basic_simd<std::uint32_t, simd_abi::avx512_fixed_size<8>>> {
- public:
-  using abi_type   = simd_abi::avx512_fixed_size<8>;
-  using value_type = basic_simd<std::uint32_t, abi_type>;
-  using mask_type  = basic_simd_mask<std::uint32_t, abi_type>;
-
- protected:
-  value_type& m_value;
-  mask_type const& m_mask;
-
- public:
-  const_where_expression(mask_type const& mask_arg, value_type const& value_arg)
-      : m_value(const_cast<value_type&>(value_arg)), m_mask(mask_arg) {}
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_to(std::uint32_t* mem, element_aligned_tag) const {
-    _mm256_mask_storeu_epi32(mem, static_cast<__mmask8>(m_mask),
-                             static_cast<__m256i>(m_value));
-  }
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_to(std::uint32_t* mem, vector_aligned_tag) const {
-    _mm256_mask_store_epi32(mem, static_cast<__mmask8>(m_mask),
-                            static_cast<__m256i>(m_value));
-  }
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void scatter_to(
-      std::uint32_t* mem,
-      basic_simd<std::int32_t, simd_abi::avx512_fixed_size<8>> const& index)
-      const {
-    _mm256_mask_i32scatter_epi32(mem, static_cast<__mmask8>(m_mask),
-                                 static_cast<__m256i>(index),
-                                 static_cast<__m256i>(m_value), 4);
-  }
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION value_type const& impl_get_value()
-      const {
-    return m_value;
-  }
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION mask_type const& impl_get_mask() const {
-    return m_mask;
-  }
-};
-
-template <>
-class KOKKOS_DEPRECATED where_expression<
-    basic_simd_mask<std::uint32_t, simd_abi::avx512_fixed_size<8>>,
-    basic_simd<std::uint32_t, simd_abi::avx512_fixed_size<8>>>
-    : public const_where_expression<
-          basic_simd_mask<std::uint32_t, simd_abi::avx512_fixed_size<8>>,
-          basic_simd<std::uint32_t, simd_abi::avx512_fixed_size<8>>> {
- public:
-  where_expression(
-      basic_simd_mask<std::uint32_t, simd_abi::avx512_fixed_size<8>> const&
-          mask_arg,
-      basic_simd<std::uint32_t, simd_abi::avx512_fixed_size<8>>& value_arg)
-      : const_where_expression(mask_arg, value_arg) {}
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_from(std::uint32_t const* mem, element_aligned_tag) {
-    m_value = value_type(_mm256_mask_loadu_epi32(
-        _mm256_set1_epi32(0), static_cast<__mmask8>(m_mask), mem));
-  }
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_from(std::uint32_t const* mem, vector_aligned_tag) {
-    m_value = value_type(_mm256_mask_load_epi32(
-        _mm256_set1_epi32(0), static_cast<__mmask8>(m_mask), mem));
-  }
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void gather_from(
-      std::uint32_t const* mem,
-      basic_simd<std::int32_t, simd_abi::avx512_fixed_size<8>> const& index) {
-    m_value = value_type(_mm256_mmask_i32gather_epi32(
-        static_cast<__m256i>(m_value), static_cast<__mmask8>(m_mask),
-        static_cast<__m256i>(index), mem, 4));
-  }
-
-  template <
-      class U,
-      std::enable_if_t<
-          std::is_convertible_v<
-              U, basic_simd<std::uint32_t, simd_abi::avx512_fixed_size<8>>>,
-          bool> = false>
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void operator=(U&& x) {
-    auto const x_as_value_type =
-        static_cast<basic_simd<std::uint32_t, simd_abi::avx512_fixed_size<8>>>(
-            std::forward<U>(x));
-    m_value = basic_simd<std::uint32_t, simd_abi::avx512_fixed_size<8>>(
-        _mm256_mask_blend_epi32(static_cast<__mmask8>(m_mask),
-                                static_cast<__m256i>(m_value),
-                                static_cast<__m256i>(x_as_value_type)));
-  }
-};
-
-template <>
-class KOKKOS_DEPRECATED const_where_expression<
-    basic_simd_mask<std::uint32_t, simd_abi::avx512_fixed_size<16>>,
-    basic_simd<std::uint32_t, simd_abi::avx512_fixed_size<16>>> {
- public:
-  using abi_type   = simd_abi::avx512_fixed_size<16>;
-  using value_type = basic_simd<std::uint32_t, abi_type>;
-  using mask_type  = basic_simd_mask<std::uint32_t, abi_type>;
-
- protected:
-  value_type& m_value;
-  mask_type const& m_mask;
-
- public:
-  const_where_expression(mask_type const& mask_arg, value_type const& value_arg)
-      : m_value(const_cast<value_type&>(value_arg)), m_mask(mask_arg) {}
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_to(std::uint32_t* mem, element_aligned_tag) const {
-    _mm512_mask_storeu_epi32(mem, static_cast<__mmask16>(m_mask),
-                             static_cast<__m512i>(m_value));
-  }
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_to(std::uint32_t* mem, vector_aligned_tag) const {
-    _mm512_mask_store_epi32(mem, static_cast<__mmask16>(m_mask),
-                            static_cast<__m512i>(m_value));
-  }
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void scatter_to(
-      std::uint32_t* mem,
-      basic_simd<std::int32_t, simd_abi::avx512_fixed_size<16>> const& index)
-      const {
-    _mm512_mask_i32scatter_epi32(mem, static_cast<__mmask16>(m_mask),
-                                 static_cast<__m512i>(index),
-                                 static_cast<__m512i>(m_value), 4);
-  }
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION value_type const& impl_get_value()
-      const {
-    return m_value;
-  }
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION mask_type const& impl_get_mask() const {
-    return m_mask;
-  }
-};
-
-template <>
-class KOKKOS_DEPRECATED where_expression<
-    basic_simd_mask<std::uint32_t, simd_abi::avx512_fixed_size<16>>,
-    basic_simd<std::uint32_t, simd_abi::avx512_fixed_size<16>>>
-    : public const_where_expression<
-          basic_simd_mask<std::uint32_t, simd_abi::avx512_fixed_size<16>>,
-          basic_simd<std::uint32_t, simd_abi::avx512_fixed_size<16>>> {
- public:
-  where_expression(
-      basic_simd_mask<std::uint32_t, simd_abi::avx512_fixed_size<16>> const&
-          mask_arg,
-      basic_simd<std::uint32_t, simd_abi::avx512_fixed_size<16>>& value_arg)
-      : const_where_expression(mask_arg, value_arg) {}
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_from(std::uint32_t const* mem, element_aligned_tag) {
-    m_value = value_type(_mm512_mask_loadu_epi32(
-        _mm512_set1_epi32(0), static_cast<__mmask16>(m_mask), mem));
-  }
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_from(std::uint32_t const* mem, vector_aligned_tag) {
-    m_value = value_type(_mm512_mask_load_epi32(
-        _mm512_set1_epi32(0), static_cast<__mmask16>(m_mask), mem));
-  }
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void gather_from(
-      std::uint32_t const* mem,
-      basic_simd<std::int32_t, simd_abi::avx512_fixed_size<16>> const& index) {
-    m_value = value_type(_mm512_mask_i32gather_epi32(
-        static_cast<__m512i>(m_value), static_cast<__mmask16>(m_mask),
-        static_cast<__m512i>(index), mem, 4));
-  }
-  template <
-      class U,
-      std::enable_if_t<
-          std::is_convertible_v<
-              U, basic_simd<std::uint32_t, simd_abi::avx512_fixed_size<16>>>,
-          bool> = false>
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void operator=(U&& x) {
-    auto const x_as_value_type =
-        static_cast<basic_simd<std::uint32_t, simd_abi::avx512_fixed_size<16>>>(
-            std::forward<U>(x));
-    m_value = basic_simd<std::uint32_t, simd_abi::avx512_fixed_size<16>>(
-        _mm512_mask_blend_epi32(static_cast<__mmask16>(m_mask),
-                                static_cast<__m512i>(m_value),
-                                static_cast<__m512i>(x_as_value_type)));
-  }
-};
-
-template <>
-class KOKKOS_DEPRECATED const_where_expression<
-    basic_simd_mask<std::int64_t, simd_abi::avx512_fixed_size<8>>,
-    basic_simd<std::int64_t, simd_abi::avx512_fixed_size<8>>> {
- public:
-  using abi_type   = simd_abi::avx512_fixed_size<8>;
-  using value_type = basic_simd<std::int64_t, abi_type>;
-  using mask_type  = basic_simd_mask<std::int64_t, abi_type>;
-
- protected:
-  value_type& m_value;
-  mask_type const& m_mask;
-
- public:
-  const_where_expression(mask_type const& mask_arg, value_type const& value_arg)
-      : m_value(const_cast<value_type&>(value_arg)), m_mask(mask_arg) {}
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_to(std::int64_t* mem, element_aligned_tag) const {
-    _mm512_mask_storeu_epi64(mem, static_cast<__mmask8>(m_mask),
-                             static_cast<__m512i>(m_value));
-  }
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_to(std::int64_t* mem, vector_aligned_tag) const {
-    _mm512_mask_store_epi64(mem, static_cast<__mmask8>(m_mask),
-                            static_cast<__m512i>(m_value));
-  }
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void scatter_to(
-      std::int64_t* mem,
-      basic_simd<std::int32_t, simd_abi::avx512_fixed_size<8>> const& index)
-      const {
-    _mm512_mask_i32scatter_epi64(mem, static_cast<__mmask8>(m_mask),
-                                 static_cast<__m256i>(index),
-                                 static_cast<__m512i>(m_value), 8);
-  }
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION value_type const& impl_get_value()
-      const {
-    return m_value;
-  }
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION mask_type const& impl_get_mask() const {
-    return m_mask;
-  }
-};
-
-template <>
-class KOKKOS_DEPRECATED where_expression<
-    basic_simd_mask<std::int64_t, simd_abi::avx512_fixed_size<8>>,
-    basic_simd<std::int64_t, simd_abi::avx512_fixed_size<8>>>
-    : public const_where_expression<
-          basic_simd_mask<std::int64_t, simd_abi::avx512_fixed_size<8>>,
-          basic_simd<std::int64_t, simd_abi::avx512_fixed_size<8>>> {
- public:
-  where_expression(
-      basic_simd_mask<std::int64_t, simd_abi::avx512_fixed_size<8>> const&
-          mask_arg,
-      basic_simd<std::int64_t, simd_abi::avx512_fixed_size<8>>& value_arg)
-      : const_where_expression(mask_arg, value_arg) {}
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_from(std::int64_t const* mem, element_aligned_tag) {
-    m_value = value_type(_mm512_mask_loadu_epi64(
-        _mm512_set1_epi64(0.0), static_cast<__mmask8>(m_mask), mem));
-  }
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_from(std::int64_t const* mem, vector_aligned_tag) {
-    m_value = value_type(_mm512_mask_load_epi64(
-        _mm512_set1_epi64(0.0), static_cast<__mmask8>(m_mask), mem));
-  }
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void gather_from(
-      std::int64_t const* mem,
-      basic_simd<std::int32_t, simd_abi::avx512_fixed_size<8>> const& index) {
-    m_value = value_type(_mm512_mask_i32gather_epi64(
-        static_cast<__m512i>(m_value), static_cast<__mmask8>(m_mask),
-        static_cast<__m256i>(index), mem, 8));
-  }
-
-  template <
-      class U,
-      std::enable_if_t<
-          std::is_convertible_v<
-              U, basic_simd<std::int64_t, simd_abi::avx512_fixed_size<8>>>,
-          bool> = false>
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void operator=(U&& x) {
-    auto const x_as_value_type =
-        static_cast<basic_simd<std::int64_t, simd_abi::avx512_fixed_size<8>>>(
-            std::forward<U>(x));
-    m_value = basic_simd<std::int64_t, simd_abi::avx512_fixed_size<8>>(
-        _mm512_mask_blend_epi64(static_cast<__mmask8>(m_mask),
-                                static_cast<__m512i>(m_value),
-                                static_cast<__m512i>(x_as_value_type)));
-  }
-};
-
-template <>
-class KOKKOS_DEPRECATED const_where_expression<
-    basic_simd_mask<std::uint64_t, simd_abi::avx512_fixed_size<8>>,
-    basic_simd<std::uint64_t, simd_abi::avx512_fixed_size<8>>> {
- public:
-  using abi_type   = simd_abi::avx512_fixed_size<8>;
-  using value_type = basic_simd<std::uint64_t, abi_type>;
-  using mask_type  = basic_simd_mask<std::uint64_t, abi_type>;
-
- protected:
-  value_type& m_value;
-  mask_type const& m_mask;
-
- public:
-  const_where_expression(mask_type const& mask_arg, value_type const& value_arg)
-      : m_value(const_cast<value_type&>(value_arg)), m_mask(mask_arg) {}
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_to(std::uint64_t* mem, element_aligned_tag) const {
-    _mm512_mask_storeu_epi64(mem, static_cast<__mmask8>(m_mask),
-                             static_cast<__m512i>(m_value));
-  }
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_to(std::uint64_t* mem, vector_aligned_tag) const {
-    _mm512_mask_store_epi64(mem, static_cast<__mmask8>(m_mask),
-                            static_cast<__m512i>(m_value));
-  }
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void scatter_to(
-      std::uint64_t* mem,
-      basic_simd<std::int32_t, simd_abi::avx512_fixed_size<8>> const& index)
-      const {
-    _mm512_mask_i32scatter_epi64(mem, static_cast<__mmask8>(m_mask),
-                                 static_cast<__m256i>(index),
-                                 static_cast<__m512i>(m_value), 8);
-  }
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION value_type const& impl_get_value()
-      const {
-    return m_value;
-  }
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION mask_type const& impl_get_mask() const {
-    return m_mask;
-  }
-};
-
-template <>
-class KOKKOS_DEPRECATED where_expression<
-    basic_simd_mask<std::uint64_t, simd_abi::avx512_fixed_size<8>>,
-    basic_simd<std::uint64_t, simd_abi::avx512_fixed_size<8>>>
-    : public const_where_expression<
-          basic_simd_mask<std::uint64_t, simd_abi::avx512_fixed_size<8>>,
-          basic_simd<std::uint64_t, simd_abi::avx512_fixed_size<8>>> {
- public:
-  where_expression(
-      basic_simd_mask<std::uint64_t, simd_abi::avx512_fixed_size<8>> const&
-          mask_arg,
-      basic_simd<std::uint64_t, simd_abi::avx512_fixed_size<8>>& value_arg)
-      : const_where_expression(mask_arg, value_arg) {}
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_from(std::uint64_t const* mem, element_aligned_tag) {
-    m_value = value_type(_mm512_mask_loadu_epi64(
-        _mm512_set1_epi64(0.0), static_cast<__mmask8>(m_mask), mem));
-  }
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_from(std::uint64_t const* mem, vector_aligned_tag) {
-    m_value = value_type(_mm512_mask_load_epi64(
-        _mm512_set1_epi64(0.0), static_cast<__mmask8>(m_mask), mem));
-  }
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void gather_from(
-      std::uint64_t const* mem,
-      basic_simd<std::int32_t, simd_abi::avx512_fixed_size<8>> const& index) {
-    m_value = value_type(_mm512_mask_i32gather_epi64(
-        static_cast<__m512i>(m_value), static_cast<__mmask8>(m_mask),
-        static_cast<__m256i>(index), mem, 8));
-  }
-
-  template <
-      class U,
-      std::enable_if_t<
-          std::is_convertible_v<
-              U, basic_simd<std::uint64_t, simd_abi::avx512_fixed_size<8>>>,
-          bool> = false>
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void operator=(U&& x) {
-    auto const x_as_value_type =
-        static_cast<basic_simd<std::uint64_t, simd_abi::avx512_fixed_size<8>>>(
-            std::forward<U>(x));
-    m_value = basic_simd<std::uint64_t, simd_abi::avx512_fixed_size<8>>(
-        _mm512_mask_blend_epi64(static_cast<__mmask8>(m_mask),
-                                static_cast<__m512i>(m_value),
-                                static_cast<__m512i>(x_as_value_type)));
-  }
-};
-
-KOKKOS_DEPRECATED_WITH_COMMENT("Use reduce_max() instead.")
-KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION std::int32_t hmax(
-    const_where_expression<
-        basic_simd_mask<std::int32_t, simd_abi::avx512_fixed_size<8>>,
-        basic_simd<std::int32_t, simd_abi::avx512_fixed_size<8>>> const& x) {
-  if (none_of(x.impl_get_mask())) {
-    return Kokkos::reduction_identity<std::int32_t>::max();
-  }
-  return _mm512_mask_reduce_max_epi32(
-      static_cast<__mmask8>(x.impl_get_mask()),
-      _mm512_castsi256_si512(static_cast<__m256i>(x.impl_get_value())));
-}
-
-KOKKOS_DEPRECATED_WITH_COMMENT("Use reduce_min() instead.")
-KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION std::int32_t hmin(
-    const_where_expression<
-        basic_simd_mask<std::int32_t, simd_abi::avx512_fixed_size<8>>,
-        basic_simd<std::int32_t, simd_abi::avx512_fixed_size<8>>> const& x) {
-  if (none_of(x.impl_get_mask())) {
-    return Kokkos::reduction_identity<std::int32_t>::min();
-  }
-  return _mm512_mask_reduce_min_epi32(
-      static_cast<__mmask8>(x.impl_get_mask()),
-      _mm512_castsi256_si512(static_cast<__m256i>(x.impl_get_value())));
-}
-
-KOKKOS_DEPRECATED_WITH_COMMENT("Use reduce_max() instead.")
-KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION std::uint32_t hmax(
-    const_where_expression<
-        basic_simd_mask<std::uint32_t, simd_abi::avx512_fixed_size<8>>,
-        basic_simd<std::uint32_t, simd_abi::avx512_fixed_size<8>>> const& x) {
-  if (none_of(x.impl_get_mask())) {
-    return Kokkos::reduction_identity<std::uint32_t>::max();
-  }
-  return _mm512_mask_reduce_max_epu32(
-      static_cast<__mmask8>(x.impl_get_mask()),
-      _mm512_castsi256_si512(static_cast<__m256i>(x.impl_get_value())));
-}
-
-KOKKOS_DEPRECATED_WITH_COMMENT("Use reduce_min() instead.")
-KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION std::uint32_t hmin(
-    const_where_expression<
-        basic_simd_mask<std::uint32_t, simd_abi::avx512_fixed_size<8>>,
-        basic_simd<std::uint32_t, simd_abi::avx512_fixed_size<8>>> const& x) {
-  if (none_of(x.impl_get_mask())) {
-    return Kokkos::reduction_identity<std::uint32_t>::min();
-  }
-  return _mm512_mask_reduce_min_epu32(
-      static_cast<__mmask8>(x.impl_get_mask()),
-      _mm512_castsi256_si512(static_cast<__m256i>(x.impl_get_value())));
-}
-
-KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION std::uint32_t reduce_min(
-    basic_simd<std::uint32_t, simd_abi::avx512_fixed_size<8>> const& v,
-    basic_simd_mask<std::uint32_t, simd_abi::avx512_fixed_size<8>> const&
-        m) noexcept {
-  if (none_of(m)) {
-    return Kokkos::reduction_identity<std::uint32_t>::min();
-  }
-  return _mm512_mask_reduce_min_epu32(
-      static_cast<__mmask8>(m),
-      _mm512_castsi256_si512(static_cast<__m256i>(v)));
-}
-
-KOKKOS_DEPRECATED_WITH_COMMENT("Use reduce_max() instead.")
-KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION std::int64_t hmax(
-    const_where_expression<
-        basic_simd_mask<std::int64_t, simd_abi::avx512_fixed_size<8>>,
-        basic_simd<std::int64_t, simd_abi::avx512_fixed_size<8>>> const& x) {
-  if (none_of(x.impl_get_mask())) {
-    return Kokkos::reduction_identity<std::int64_t>::max();
-  }
-  return _mm512_mask_reduce_max_epi64(static_cast<__mmask8>(x.impl_get_mask()),
-                                      static_cast<__m512i>(x.impl_get_value()));
-}
-
-KOKKOS_DEPRECATED_WITH_COMMENT("Use reduce_min() instead.")
-KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION std::int64_t hmin(
-    const_where_expression<
-        basic_simd_mask<std::int64_t, simd_abi::avx512_fixed_size<8>>,
-        basic_simd<std::int64_t, simd_abi::avx512_fixed_size<8>>> const& x) {
-  if (none_of(x.impl_get_mask())) {
-    return Kokkos::reduction_identity<std::int64_t>::min();
-  }
-  return _mm512_mask_reduce_min_epi64(static_cast<__mmask8>(x.impl_get_mask()),
-                                      static_cast<__m512i>(x.impl_get_value()));
-}
-
-KOKKOS_DEPRECATED_WITH_COMMENT("Use reduce_max() instead.")
-KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION std::uint64_t hmax(
-    const_where_expression<
-        basic_simd_mask<std::uint64_t, simd_abi::avx512_fixed_size<8>>,
-        basic_simd<std::uint64_t, simd_abi::avx512_fixed_size<8>>> const& x) {
-  if (none_of(x.impl_get_mask())) {
-    return Kokkos::reduction_identity<std::uint64_t>::max();
-  }
-  return _mm512_mask_reduce_max_epu64(static_cast<__mmask8>(x.impl_get_mask()),
-                                      static_cast<__m512i>(x.impl_get_value()));
-}
-
-KOKKOS_DEPRECATED_WITH_COMMENT("Use reduce_min() instead.")
-KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION std::uint64_t hmin(
-    const_where_expression<
-        basic_simd_mask<std::uint64_t, simd_abi::avx512_fixed_size<8>>,
-        basic_simd<std::uint64_t, simd_abi::avx512_fixed_size<8>>> const& x) {
-  if (none_of(x.impl_get_mask())) {
-    return Kokkos::reduction_identity<std::uint64_t>::min();
-  }
-  return _mm512_mask_reduce_min_epu64(static_cast<__mmask8>(x.impl_get_mask()),
-                                      static_cast<__m512i>(x.impl_get_value()));
-}
-
-KOKKOS_DEPRECATED_WITH_COMMENT("Use reduce_max() instead.")
-KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-double hmax(const_where_expression<
-            basic_simd_mask<double, simd_abi::avx512_fixed_size<8>>,
-            basic_simd<double, simd_abi::avx512_fixed_size<8>>> const& x) {
-  if (none_of(x.impl_get_mask())) {
-    return Kokkos::reduction_identity<double>::max();
-  }
-  return _mm512_mask_reduce_max_pd(static_cast<__mmask8>(x.impl_get_mask()),
-                                   static_cast<__m512d>(x.impl_get_value()));
-}
-
-KOKKOS_DEPRECATED_WITH_COMMENT("Use reduce_max() instead.")
-KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-float hmax(const_where_expression<
-           basic_simd_mask<float, simd_abi::avx512_fixed_size<8>>,
-           basic_simd<float, simd_abi::avx512_fixed_size<8>>> const& x) {
-  if (none_of(x.impl_get_mask())) {
-    return Kokkos::reduction_identity<float>::max();
-  }
-  return _mm512_mask_reduce_max_ps(
-      static_cast<__mmask8>(x.impl_get_mask()),
-      _mm512_castps256_ps512(static_cast<__m256>(x.impl_get_value())));
-}
-
-KOKKOS_DEPRECATED_WITH_COMMENT("Use reduce_min() instead.")
-KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-double hmin(const_where_expression<
-            basic_simd_mask<double, simd_abi::avx512_fixed_size<8>>,
-            basic_simd<double, simd_abi::avx512_fixed_size<8>>> const& x) {
-  if (none_of(x.impl_get_mask())) {
-    return Kokkos::reduction_identity<double>::min();
-  }
-  return _mm512_mask_reduce_min_pd(static_cast<__mmask8>(x.impl_get_mask()),
-                                   static_cast<__m512d>(x.impl_get_value()));
-}
-
-KOKKOS_DEPRECATED_WITH_COMMENT("Use reduce_min() instead.")
-KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-float hmin(const_where_expression<
-           basic_simd_mask<float, simd_abi::avx512_fixed_size<8>>,
-           basic_simd<float, simd_abi::avx512_fixed_size<8>>> const& x) {
-  if (none_of(x.impl_get_mask())) {
-    return Kokkos::reduction_identity<float>::min();
-  }
-  return _mm512_mask_reduce_min_ps(
-      static_cast<__mmask8>(x.impl_get_mask()),
-      _mm512_castps256_ps512(static_cast<__m256>(x.impl_get_value())));
-}
-KOKKOS_IMPL_DISABLE_DEPRECATED_WARNINGS_POP()
-#endif
-
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION std::int32_t reduce_max(
     basic_simd<std::int32_t, simd_abi::avx512_fixed_size<8>> const& v,
     basic_simd_mask<std::int32_t, simd_abi::avx512_fixed_size<8>> const&
diff --git a/lib/kokkos/simd/src/Kokkos_SIMD_Common.hpp b/lib/kokkos/simd/src/Kokkos_SIMD_Common.hpp
index 8742afa36c6..3d4c26d58fb 100644
--- a/lib/kokkos/simd/src/Kokkos_SIMD_Common.hpp
+++ b/lib/kokkos/simd/src/Kokkos_SIMD_Common.hpp
@@ -12,12 +12,12 @@ import kokkos.core_impl;
 #include <Kokkos_Core.hpp>
 #endif
 #include <impl/Kokkos_SIMD_Impl_Macros.hpp>
+#include <impl/Kokkos_SIMD_RangesCtorSupport.hpp>
 #include <cstdint>
 #include <cstring>
 #include <functional>
 #include <utility>
 #include <type_traits>
-#include <ranges>
 
 namespace Kokkos {
 
@@ -40,6 +40,7 @@ class basic_simd_mask;
 class simd_alignment_vector_aligned {};
 
 template <typename... Flags>
+  requires(std::same_as<Flags, simd_alignment_vector_aligned> && ...)
 struct simd_flags {};
 
 inline constexpr simd_flags<> simd_flag_default{};
@@ -139,103 +140,12 @@ concept SimdIntegral = SimdVecType<V> && std::integral<typename V::value_type>;
 
 }  // namespace Impl
 
-#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4
-// class template declarations for const_where_expression and where_expression
-
-KOKKOS_IMPL_DISABLE_DEPRECATED_WARNINGS_PUSH()
-template <class M, class T>
-class KOKKOS_DEPRECATED const_where_expression {
- protected:
-  T& m_value;
-  M const& m_mask;
-
- public:
-  const_where_expression(M const& mask_arg, T const& value_arg)
-      : m_value(const_cast<T&>(value_arg)), m_mask(mask_arg) {}
-  KOKKOS_FORCEINLINE_FUNCTION T const& value() const { return this->m_value; }
-};
-
-template <class M, class T>
-class KOKKOS_DEPRECATED where_expression : public const_where_expression<M, T> {
-  using base_type = const_where_expression<M, T>;
-
- public:
-  where_expression(M const& mask_arg, T& value_arg)
-      : base_type(mask_arg, value_arg) {}
-  KOKKOS_FORCEINLINE_FUNCTION T& value() { return this->m_value; }
-};
-
-// specializations of where expression templates for the case when the
-// mask type is bool, to allow generic code to use where() on both
-// SIMD types and non-SIMD builtin arithmetic types
-
-template <class T>
-class KOKKOS_DEPRECATED const_where_expression<bool, T> {
- protected:
-  T& m_value;
-  bool m_mask;
-
- public:
-  KOKKOS_FORCEINLINE_FUNCTION
-  const_where_expression(bool mask_arg, T const& value_arg)
-      : m_value(const_cast<T&>(value_arg)), m_mask(mask_arg) {}
-  KOKKOS_FORCEINLINE_FUNCTION T const& value() const { return this->m_value; }
-};
-
-template <class T>
-class KOKKOS_DEPRECATED where_expression<bool, T>
-    : public const_where_expression<bool, T> {
-  using base_type = const_where_expression<bool, T>;
-
- public:
-  KOKKOS_FORCEINLINE_FUNCTION
-  where_expression(bool mask_arg, T& value_arg)
-      : base_type(mask_arg, value_arg) {}
-  KOKKOS_FORCEINLINE_FUNCTION T& value() { return this->m_value; }
-  template <class U,
-            std::enable_if_t<std::is_convertible_v<U, T>, bool> = false>
-  KOKKOS_FORCEINLINE_FUNCTION void operator=(U const& x) {
-    if (this->m_mask) this->m_value = x;
-  }
-};
-
-template <class T, class Abi>
-KOKKOS_DEPRECATED KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-    where_expression<basic_simd_mask<T, Abi>, basic_simd<T, Abi>>
-    where(typename basic_simd<T, Abi>::mask_type const& mask,
-          basic_simd<T, Abi>& value) {
-  return where_expression(mask, value);
-}
-
-template <class T, class Abi>
-KOKKOS_DEPRECATED KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-    const_where_expression<basic_simd_mask<T, Abi>, basic_simd<T, Abi>>
-    where(typename basic_simd<T, Abi>::mask_type const& mask,
-          basic_simd<T, Abi> const& value) {
-  return const_where_expression(mask, value);
-}
-
-template <class T>
-KOKKOS_DEPRECATED KOKKOS_FORCEINLINE_FUNCTION where_expression<bool, T> where(
-    bool mask, T& value) {
-  return where_expression(mask, value);
-}
-
-template <class T>
-KOKKOS_DEPRECATED KOKKOS_FORCEINLINE_FUNCTION const_where_expression<bool, T>
-where(bool mask, T const& value) {
-  return const_where_expression(mask, value);
-}
-
-KOKKOS_IMPL_DISABLE_DEPRECATED_WARNINGS_POP()
-#endif
-
 // The code below provides:
 // operator@(basic_simd<T, Abi>, Arithmetic)
 // operator@(Arithmetic, basic_simd<T, Abi>)
 // operator@=(basic_simd<T, Abi>&, U&&)
 
-template <class T, Impl::Arithmetic U, class Abi>
+template <class T, Impl::Arithmetic U, Impl::NonScalarAbi Abi>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION auto operator+(
     Experimental::basic_simd<T, Abi> const& lhs, U rhs) {
   using result_member = decltype(lhs[0] + rhs);
@@ -243,7 +153,7 @@ KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION auto operator+(
          Experimental::basic_simd<result_member, Abi>(rhs);
 }
 
-template <class T, Impl::Arithmetic U, class Abi>
+template <class T, Impl::Arithmetic U, Impl::NonScalarAbi Abi>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION auto operator+(
     U lhs, Experimental::basic_simd<T, Abi> const& rhs) {
   using result_member = decltype(lhs + rhs[0]);
@@ -258,18 +168,7 @@ KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION basic_simd<T, Abi>& operator+=(
   return lhs;
 }
 
-#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4
-KOKKOS_IMPL_DISABLE_DEPRECATED_WARNINGS_PUSH()
-template <class M, class T, class U>
-KOKKOS_DEPRECATED KOKKOS_FORCEINLINE_FUNCTION where_expression<M, T>&
-operator+=(where_expression<M, T>& lhs, U&& rhs) {
-  lhs = lhs.value() + std::forward<U>(rhs);
-  return lhs;
-}
-KOKKOS_IMPL_DISABLE_DEPRECATED_WARNINGS_POP()
-#endif
-
-template <class T, Impl::Arithmetic U, class Abi>
+template <class T, Impl::Arithmetic U, Impl::NonScalarAbi Abi>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION auto operator-(
     Experimental::basic_simd<T, Abi> const& lhs, U rhs) {
   using result_member = decltype(lhs[0] - rhs);
@@ -277,7 +176,7 @@ KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION auto operator-(
          Experimental::basic_simd<result_member, Abi>(rhs);
 }
 
-template <class T, Impl::Arithmetic U, class Abi>
+template <class T, Impl::Arithmetic U, Impl::NonScalarAbi Abi>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION auto operator-(
     U lhs, Experimental::basic_simd<T, Abi> const& rhs) {
   using result_member = decltype(lhs - rhs[0]);
@@ -292,18 +191,7 @@ KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION basic_simd<T, Abi>& operator-=(
   return lhs;
 }
 
-#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4
-KOKKOS_IMPL_DISABLE_DEPRECATED_WARNINGS_PUSH()
-template <class M, class T, class U>
-KOKKOS_DEPRECATED KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION where_expression<M, T>&
-operator-=(where_expression<M, T>& lhs, U&& rhs) {
-  lhs = lhs.value() - std::forward<U>(rhs);
-  return lhs;
-}
-KOKKOS_IMPL_DISABLE_DEPRECATED_WARNINGS_POP()
-#endif
-
-template <class T, Impl::Arithmetic U, class Abi>
+template <class T, Impl::Arithmetic U, Impl::NonScalarAbi Abi>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION auto operator*(
     Experimental::basic_simd<T, Abi> const& lhs, U rhs) {
   using result_member = decltype(lhs[0] * rhs);
@@ -311,7 +199,7 @@ KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION auto operator*(
          Experimental::basic_simd<result_member, Abi>(rhs);
 }
 
-template <class T, Impl::Arithmetic U, class Abi>
+template <class T, Impl::Arithmetic U, Impl::NonScalarAbi Abi>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION auto operator*(
     U lhs, Experimental::basic_simd<T, Abi> const& rhs) {
   using result_member = decltype(lhs * rhs[0]);
@@ -326,18 +214,7 @@ KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION basic_simd<T, Abi>& operator*=(
   return lhs;
 }
 
-#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4
-KOKKOS_IMPL_DISABLE_DEPRECATED_WARNINGS_PUSH()
-template <class M, class T, class U>
-KOKKOS_DEPRECATED KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION where_expression<M, T>&
-operator*=(where_expression<M, T>& lhs, U&& rhs) {
-  lhs = lhs.value() * std::forward<U>(rhs);
-  return lhs;
-}
-KOKKOS_IMPL_DISABLE_DEPRECATED_WARNINGS_POP()
-#endif
-
-template <std::integral T, class Abi>
+template <std::integral T, Impl::NonScalarAbi Abi>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION auto operator/(
     Experimental::basic_simd<T, Abi> const& lhs,
     Experimental::basic_simd<T, Abi> const& rhs) {
@@ -345,7 +222,7 @@ KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION auto operator/(
       [&](Impl::simd_size_t i) { return lhs[i] / rhs[i]; });
 }
 
-template <class T, Impl::Arithmetic U, class Abi>
+template <class T, Impl::Arithmetic U, Impl::NonScalarAbi Abi>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION auto operator/(
     Experimental::basic_simd<T, Abi> const& lhs, U rhs) {
   using result_member = decltype(lhs[0] / rhs);
@@ -353,7 +230,7 @@ KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION auto operator/(
          Experimental::basic_simd<result_member, Abi>(rhs);
 }
 
-template <class T, Impl::Arithmetic U, class Abi>
+template <class T, Impl::Arithmetic U, Impl::NonScalarAbi Abi>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION auto operator/(
     U lhs, Experimental::basic_simd<T, Abi> const& rhs) {
   using result_member = decltype(lhs / rhs[0]);
@@ -368,17 +245,6 @@ KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION basic_simd<T, Abi>& operator/=(
   return lhs;
 }
 
-#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4
-KOKKOS_IMPL_DISABLE_DEPRECATED_WARNINGS_PUSH()
-template <class M, class T, class U>
-KOKKOS_DEPRECATED KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION where_expression<M, T>&
-operator/=(where_expression<M, T>& lhs, U&& rhs) {
-  lhs = lhs.value() / std::forward<U>(rhs);
-  return lhs;
-}
-KOKKOS_IMPL_DISABLE_DEPRECATED_WARNINGS_POP()
-#endif
-
 template <class T, Impl::NonScalarAbi Abi>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION basic_simd_mask<T, Abi>& operator&=(
     basic_simd_mask<T, Abi>& lhs, basic_simd_mask<T, Abi> const& rhs) {
@@ -485,6 +351,7 @@ KOKKOS_FORCEINLINE_FUNCTION auto round_half_to_nearest_even(T const& x) {
 
 // common implementations of host only simd reductions:
 template <class T, class Abi, class BinaryOperation = std::plus<>>
+  requires requires(T x, BinaryOperation op) { op(x, x); }
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION T reduce(const basic_simd<T, Abi>& x,
                                                BinaryOperation binary_op = {}) {
   T result = x[0];
diff --git a/lib/kokkos/simd/src/Kokkos_SIMD_Common_Math.hpp b/lib/kokkos/simd/src/Kokkos_SIMD_Common_Math.hpp
index ca18ac12071..cc5cb52c9b5 100644
--- a/lib/kokkos/simd/src/Kokkos_SIMD_Common_Math.hpp
+++ b/lib/kokkos/simd/src/Kokkos_SIMD_Common_Math.hpp
@@ -25,41 +25,6 @@ class basic_simd;
 template <class T, class Abi>
 class basic_simd_mask;
 
-#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4
-KOKKOS_IMPL_DISABLE_DEPRECATED_WARNINGS_PUSH()
-template <class M, class T>
-class const_where_expression;
-
-template <typename T, typename Abi>
-KOKKOS_DEPRECATED_WITH_COMMENT("Use reduce_min() instead")
-KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION T
-    hmin(const_where_expression<basic_simd_mask<T, Abi>,
-                                basic_simd<T, Abi>> const& x) {
-  auto const& v = x.impl_get_value();
-  auto const& m = x.impl_get_mask();
-  auto result   = Kokkos::reduction_identity<T>::min();
-  for (Impl::simd_size_t i = 0; i < v.size(); ++i) {
-    if (m[i]) result = Kokkos::min(result, v[i]);
-  }
-  return result;
-}
-
-template <class T, class Abi>
-KOKKOS_DEPRECATED_WITH_COMMENT("Use reduce_max() instead")
-KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION T
-    hmax(const_where_expression<basic_simd_mask<T, Abi>,
-                                basic_simd<T, Abi>> const& x) {
-  auto const& v = x.impl_get_value();
-  auto const& m = x.impl_get_mask();
-  auto result   = Kokkos::reduction_identity<T>::max();
-  for (Impl::simd_size_t i = 0; i < v.size(); ++i) {
-    if (m[i]) result = Kokkos::max(result, v[i]);
-  }
-  return result;
-}
-KOKKOS_IMPL_DISABLE_DEPRECATED_WARNINGS_POP()
-#endif
-
 template <typename T, Impl::NonScalarAbi Abi>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION T
 reduce_min(basic_simd<T, Abi> const& v,
@@ -97,20 +62,6 @@ reduce(basic_simd<T, Abi> const& v,
   return result;
 }
 
-#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4
-template <
-    class T, class Abi, class BinaryOperation = std::plus<>,
-    std::enable_if_t<!std::is_same_v<Abi, simd_abi::scalar>, bool> = false>
-KOKKOS_DEPRECATED_WITH_COMMENT(
-    "Use reduce(basic_simd, basic_simd_mask, op, identity) instead")
-KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION T
-    reduce(basic_simd<T, Abi> const& v,
-           typename basic_simd<T, Abi>::mask_type const& m, T identity,
-           BinaryOperation op = {}) {
-  return reduce(v, m, op, identity);
-}
-#endif
-
 }  // namespace Experimental
 
 template <class T, Experimental::Impl::NonScalarAbi Abi>
@@ -126,18 +77,6 @@ KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION Experimental::basic_simd<T, Abi> min(
       vals, Experimental::simd_flag_default);
 }
 
-#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4
-namespace Experimental {
-template <class T, class Abi>
-KOKKOS_DEPRECATED KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-    Experimental::basic_simd<T, Abi>
-    min(Experimental::basic_simd<T, Abi> const& a,
-        Experimental::basic_simd<T, Abi> const& b) {
-  return Kokkos::min(a, b);
-}
-}  // namespace Experimental
-#endif
-
 template <class T, Experimental::Impl::NonScalarAbi Abi>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION Experimental::basic_simd<T, Abi> max(
     Experimental::basic_simd<T, Abi> const& a,
@@ -151,18 +90,6 @@ KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION Experimental::basic_simd<T, Abi> max(
       vals, Experimental::simd_flag_default);
 }
 
-#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4
-namespace Experimental {
-template <class T, class Abi>
-KOKKOS_DEPRECATED KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-    Experimental::basic_simd<T, Abi>
-    max(Experimental::basic_simd<T, Abi> const& a,
-        Experimental::basic_simd<T, Abi> const& b) {
-  return Kokkos::max(a, b);
-}
-}  // namespace Experimental
-#endif
-
 // fallback implementations of <cmath> functions.
 // individual Abi types may provide overloads with more efficient
 // implementations.
diff --git a/lib/kokkos/simd/src/Kokkos_SIMD_NEON.hpp b/lib/kokkos/simd/src/Kokkos_SIMD_NEON.hpp
index 7a932dce1a2..5170830a50a 100644
--- a/lib/kokkos/simd/src/Kokkos_SIMD_NEON.hpp
+++ b/lib/kokkos/simd/src/Kokkos_SIMD_NEON.hpp
@@ -433,42 +433,20 @@ class basic_simd<double, simd_abi::neon_fixed_size<2>> {
     m_value = vsetq_lane_f64(
         gen(std::integral_constant<Impl::simd_size_t, 1>()), m_value, 1);
   }
-  template <typename FlagType>
+  template <typename... Flags>
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit basic_simd(
-      value_type const* ptr, FlagType) noexcept {
+      value_type const* ptr, simd_flags<Flags...> = {}) noexcept {
     m_value = vld1q_f64(ptr);
   }
-  template <typename FlagType>
+  template <typename... Flags>
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit basic_simd(
-      const value_type* ptr, mask_type const& mask, FlagType) noexcept {
+      const value_type* ptr, mask_type const& mask,
+      simd_flags<Flags...> = {}) noexcept {
     m_value = static_cast<float64x2_t>(basic_simd([=](Impl::simd_size_t i) {
       return (mask[i]) ? ptr[i] : value_type();
     }));
   }
 
-#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_load() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_from(value_type const* ptr,
-                                                       element_aligned_tag) {
-    m_value = vld1q_f64(ptr);
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_load() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_from(value_type const* ptr,
-                                                       vector_aligned_tag) {
-    m_value = vld1q_f64(ptr);
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_store() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_to(
-      value_type* ptr, element_aligned_tag) const {
-    vst1q_f64(ptr, m_value);
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_store() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_to(value_type* ptr,
-                                                     vector_aligned_tag) const {
-    vst1q_f64(ptr, m_value);
-  }
-#endif
-
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION value_type
   operator[](Impl::simd_size_t i) const {
     switch (i) {
@@ -708,27 +686,27 @@ KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
   return basic_simd<double, simd_abi::neon_fixed_size<2>>(ptr, mask, flag);
 }
 
-template <typename FlagType>
+template <typename... Flags>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_unchecked_store(
     basic_simd<double, simd_abi::neon_fixed_size<2>> const& simd, double* ptr,
-    [[maybe_unused]] FlagType flag = simd_flag_default) {
+    simd_flags<Flags...> = simd_flag_default) {
   vst1q_f64(ptr, static_cast<float64x2_t>(simd));
 }
 
-template <typename FlagType>
+template <typename... Flags>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_unchecked_store(
     basic_simd<double, simd_abi::neon_fixed_size<2>> const& simd, double* ptr,
     basic_simd_mask<double, simd_abi::neon_fixed_size<2>> const& mask,
-    FlagType) {
+    simd_flags<Flags...> = simd_flag_default) {
   if (mask[0]) ptr[0] = simd[0];
   if (mask[1]) ptr[1] = simd[1];
 }
 
-template <typename FlagType>
+template <typename... Flags>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_partial_store(
     basic_simd<double, simd_abi::neon_fixed_size<2>> const& simd, double* ptr,
     basic_simd_mask<double, simd_abi::neon_fixed_size<2>> const& mask,
-    FlagType) {
+    simd_flags<Flags...> = simd_flag_default) {
   if (mask[0]) ptr[0] = simd[0];
   if (mask[1]) ptr[1] = simd[1];
 }
@@ -821,42 +799,20 @@ class basic_simd<float, simd_abi::neon_fixed_size<2>> {
     m_value = vset_lane_f32(gen(std::integral_constant<Impl::simd_size_t, 1>()),
                             m_value, 1);
   }
-  template <typename FlagType>
+  template <typename... Flags>
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit basic_simd(
-      value_type const* ptr, FlagType) noexcept {
+      value_type const* ptr, simd_flags<Flags...> = {}) noexcept {
     m_value = vld1_f32(ptr);
   }
-  template <typename FlagType>
+  template <typename... Flags>
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit basic_simd(
-      const value_type* ptr, mask_type const& mask, FlagType) noexcept {
+      const value_type* ptr, mask_type const& mask,
+      simd_flags<Flags...> = {}) noexcept {
     m_value = static_cast<float32x2_t>(basic_simd([=](Impl::simd_size_t i) {
       return (mask[i]) ? ptr[i] : value_type();
     }));
   }
 
-#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_load() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_from(value_type const* ptr,
-                                                       element_aligned_tag) {
-    m_value = vld1_f32(ptr);
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_load() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_from(value_type const* ptr,
-                                                       vector_aligned_tag) {
-    m_value = vld1_f32(ptr);
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_store() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_to(
-      value_type* ptr, element_aligned_tag) const {
-    vst1_f32(ptr, m_value);
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_store() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_to(value_type* ptr,
-                                                     vector_aligned_tag) const {
-    vst1_f32(ptr, m_value);
-  }
-#endif
-
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION value_type
   operator[](Impl::simd_size_t i) const {
     switch (i) {
@@ -1085,27 +1041,27 @@ KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
   return basic_simd<float, simd_abi::neon_fixed_size<2>>(ptr, mask, flag);
 }
 
-template <typename FlagType>
+template <typename... Flags>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_unchecked_store(
     basic_simd<float, simd_abi::neon_fixed_size<2>> const& simd, float* ptr,
-    [[maybe_unused]] FlagType flag = simd_flag_default) {
+    simd_flags<Flags...> = simd_flag_default) {
   vst1_f32(ptr, static_cast<float32x2_t>(simd));
 }
 
-template <typename FlagType>
+template <typename... Flags>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_unchecked_store(
     basic_simd<float, simd_abi::neon_fixed_size<2>> const& simd, float* ptr,
     basic_simd_mask<float, simd_abi::neon_fixed_size<2>> const& mask,
-    FlagType) {
+    simd_flags<Flags...> = simd_flag_default) {
   if (mask[0]) ptr[0] = simd[0];
   if (mask[1]) ptr[1] = simd[1];
 }
 
-template <typename FlagType>
+template <typename... Flags>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_partial_store(
     basic_simd<float, simd_abi::neon_fixed_size<2>> const& simd, float* ptr,
     basic_simd_mask<float, simd_abi::neon_fixed_size<2>> const& mask,
-    FlagType) {
+    simd_flags<Flags...> = simd_flag_default) {
   if (mask[0]) ptr[0] = simd[0];
   if (mask[1]) ptr[1] = simd[1];
 }
@@ -1200,42 +1156,20 @@ class basic_simd<float, simd_abi::neon_fixed_size<4>> {
     m_value = vsetq_lane_f32(
         gen(std::integral_constant<Impl::simd_size_t, 3>()), m_value, 3);
   }
-  template <typename FlagType>
+  template <typename... Flags>
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit basic_simd(
-      value_type const* ptr, FlagType) noexcept {
+      value_type const* ptr, simd_flags<Flags...> = {}) noexcept {
     m_value = vld1q_f32(ptr);
   }
-  template <typename FlagType>
+  template <typename... Flags>
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit basic_simd(
-      const value_type* ptr, mask_type const& mask, FlagType) noexcept {
+      const value_type* ptr, mask_type const& mask,
+      simd_flags<Flags...> = {}) noexcept {
     m_value = static_cast<float32x4_t>(basic_simd([=](Impl::simd_size_t i) {
       return (mask[i]) ? ptr[i] : value_type();
     }));
   }
 
-#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_load() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_from(value_type const* ptr,
-                                                       element_aligned_tag) {
-    m_value = vld1q_f32(ptr);
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_load() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_from(value_type const* ptr,
-                                                       vector_aligned_tag) {
-    m_value = vld1q_f32(ptr);
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_store() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_to(
-      value_type* ptr, element_aligned_tag) const {
-    vst1q_f32(ptr, m_value);
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_store() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_to(value_type* ptr,
-                                                     vector_aligned_tag) const {
-    vst1q_f32(ptr, m_value);
-  }
-#endif
-
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION value_type
   operator[](Impl::simd_size_t i) const {
     switch (i) {
@@ -1466,29 +1400,29 @@ KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
   return basic_simd<float, simd_abi::neon_fixed_size<4>>(ptr, mask, flag);
 }
 
-template <typename FlagType>
+template <typename... Flags>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_unchecked_store(
     basic_simd<float, simd_abi::neon_fixed_size<4>> const& simd, float* ptr,
-    [[maybe_unused]] FlagType flag = simd_flag_default) {
+    simd_flags<Flags...> = simd_flag_default) {
   vst1q_f32(ptr, static_cast<float32x4_t>(simd));
 }
 
-template <typename FlagType>
+template <typename... Flags>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_unchecked_store(
     basic_simd<float, simd_abi::neon_fixed_size<4>> const& simd, float* ptr,
     basic_simd_mask<float, simd_abi::neon_fixed_size<4>> const& mask,
-    FlagType) {
+    simd_flags<Flags...> = simd_flag_default) {
   if (mask[0]) ptr[0] = simd[0];
   if (mask[1]) ptr[1] = simd[1];
   if (mask[2]) ptr[2] = simd[2];
   if (mask[3]) ptr[3] = simd[3];
 }
 
-template <typename FlagType>
+template <typename... Flags>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_partial_store(
     basic_simd<float, simd_abi::neon_fixed_size<4>> const& simd, float* ptr,
     basic_simd_mask<float, simd_abi::neon_fixed_size<4>> const& mask,
-    FlagType) {
+    simd_flags<Flags...> = simd_flag_default) {
   if (mask[0]) ptr[0] = simd[0];
   if (mask[1]) ptr[1] = simd[1];
   if (mask[2]) ptr[2] = simd[2];
@@ -1590,42 +1524,20 @@ class basic_simd<std::int32_t, simd_abi::neon_fixed_size<2>> {
     m_value = vset_lane_s32(gen(std::integral_constant<Impl::simd_size_t, 1>()),
                             m_value, 1);
   }
-  template <typename FlagType>
+  template <typename... Flags>
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit basic_simd(
-      value_type const* ptr, FlagType) noexcept {
+      value_type const* ptr, simd_flags<Flags...> = {}) noexcept {
     m_value = vld1_s32(ptr);
   }
-  template <typename FlagType>
+  template <typename... Flags>
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit basic_simd(
-      const value_type* ptr, mask_type const& mask, FlagType) noexcept {
+      const value_type* ptr, mask_type const& mask,
+      simd_flags<Flags...> = {}) noexcept {
     m_value = static_cast<int32x2_t>(basic_simd([=](Impl::simd_size_t i) {
       return (mask[i]) ? ptr[i] : value_type();
     }));
   }
 
-#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_load() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_from(value_type const* ptr,
-                                                       element_aligned_tag) {
-    m_value = vld1_s32(ptr);
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_load() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_from(value_type const* ptr,
-                                                       vector_aligned_tag) {
-    m_value = vld1_s32(ptr);
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_store() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_to(
-      value_type* ptr, element_aligned_tag) const {
-    vst1_s32(ptr, m_value);
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_store() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_to(value_type* ptr,
-                                                     vector_aligned_tag) const {
-    vst1_s32(ptr, m_value);
-  }
-#endif
-
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION value_type
   operator[](Impl::simd_size_t i) const {
     switch (i) {
@@ -1857,29 +1769,29 @@ KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
                                                                 flag);
 }
 
-template <typename FlagType>
+template <typename... Flags>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_unchecked_store(
     basic_simd<std::int32_t, simd_abi::neon_fixed_size<2>> const& simd,
-    std::int32_t* ptr, [[maybe_unused]] FlagType flag = simd_flag_default) {
+    std::int32_t* ptr, simd_flags<Flags...> = simd_flag_default) {
   vst1_s32(ptr, static_cast<int32x2_t>(simd));
 }
 
-template <typename FlagType>
+template <typename... Flags>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_unchecked_store(
     basic_simd<std::int32_t, simd_abi::neon_fixed_size<2>> const& simd,
     std::int32_t* ptr,
     basic_simd_mask<std::int32_t, simd_abi::neon_fixed_size<2>> const& mask,
-    FlagType) {
+    simd_flags<Flags...> = simd_flag_default) {
   if (mask[0]) ptr[0] = simd[0];
   if (mask[1]) ptr[1] = simd[1];
 }
 
-template <typename FlagType>
+template <typename... Flags>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_partial_store(
     basic_simd<std::int32_t, simd_abi::neon_fixed_size<2>> const& simd,
     std::int32_t* ptr,
     basic_simd_mask<std::int32_t, simd_abi::neon_fixed_size<2>> const& mask,
-    FlagType) {
+    simd_flags<Flags...> = simd_flag_default) {
   if (mask[0]) ptr[0] = simd[0];
   if (mask[1]) ptr[1] = simd[1];
 }
@@ -1975,42 +1887,20 @@ class basic_simd<std::int32_t, simd_abi::neon_fixed_size<4>> {
     m_value = vsetq_lane_s32(
         gen(std::integral_constant<Impl::simd_size_t, 3>()), m_value, 3);
   }
-  template <typename FlagType>
+  template <typename... Flags>
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit basic_simd(
-      value_type const* ptr, FlagType) noexcept {
+      value_type const* ptr, simd_flags<Flags...> = {}) noexcept {
     m_value = vld1q_s32(ptr);
   }
-  template <typename FlagType>
+  template <typename... Flags>
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit basic_simd(
-      const value_type* ptr, mask_type const& mask, FlagType) noexcept {
+      const value_type* ptr, mask_type const& mask,
+      simd_flags<Flags...> = {}) noexcept {
     m_value = static_cast<int32x4_t>(basic_simd([=](Impl::simd_size_t i) {
       return (mask[i]) ? ptr[i] : value_type();
     }));
   }
 
-#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_load() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_from(value_type const* ptr,
-                                                       element_aligned_tag) {
-    m_value = vld1q_s32(ptr);
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_load() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_from(value_type const* ptr,
-                                                       vector_aligned_tag) {
-    m_value = vld1q_s32(ptr);
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_store() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_to(
-      value_type* ptr, element_aligned_tag) const {
-    vst1q_s32(ptr, m_value);
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_store() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_to(value_type* ptr,
-                                                     vector_aligned_tag) const {
-    vst1q_s32(ptr, m_value);
-  }
-#endif
-
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION value_type
   operator[](Impl::simd_size_t i) const {
     switch (i) {
@@ -2244,31 +2134,31 @@ KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
                                                                 flag);
 }
 
-template <typename FlagType>
+template <typename... Flags>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_unchecked_store(
     basic_simd<std::int32_t, simd_abi::neon_fixed_size<4>> const& simd,
-    std::int32_t* ptr, [[maybe_unused]] FlagType flag = simd_flag_default) {
+    std::int32_t* ptr, simd_flags<Flags...> = simd_flag_default) {
   vst1q_s32(ptr, static_cast<int32x4_t>(simd));
 }
 
-template <typename FlagType>
+template <typename... Flags>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_unchecked_store(
     basic_simd<std::int32_t, simd_abi::neon_fixed_size<4>> const& simd,
     std::int32_t* ptr,
     basic_simd_mask<std::int32_t, simd_abi::neon_fixed_size<4>> const& mask,
-    FlagType) {
+    simd_flags<Flags...> = simd_flag_default) {
   if (mask[0]) ptr[0] = simd[0];
   if (mask[1]) ptr[1] = simd[1];
   if (mask[2]) ptr[2] = simd[2];
   if (mask[3]) ptr[3] = simd[3];
 }
 
-template <typename FlagType>
+template <typename... Flags>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_partial_store(
     basic_simd<std::int32_t, simd_abi::neon_fixed_size<4>> const& simd,
     std::int32_t* ptr,
     basic_simd_mask<std::int32_t, simd_abi::neon_fixed_size<4>> const& mask,
-    FlagType) {
+    simd_flags<Flags...> = simd_flag_default) {
   if (mask[0]) ptr[0] = simd[0];
   if (mask[1]) ptr[1] = simd[1];
   if (mask[2]) ptr[2] = simd[2];
@@ -2370,14 +2260,15 @@ class basic_simd<std::uint32_t, simd_abi::neon_fixed_size<2>> {
     m_value = vset_lane_u32(gen(std::integral_constant<Impl::simd_size_t, 1>()),
                             m_value, 1);
   }
-  template <typename FlagType>
+  template <typename... Flags>
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit basic_simd(
-      value_type const* ptr, FlagType) noexcept {
+      value_type const* ptr, simd_flags<Flags...> = {}) noexcept {
     m_value = vld1_u32(ptr);
   }
-  template <typename FlagType>
+  template <typename... Flags>
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit basic_simd(
-      const value_type* ptr, mask_type const& mask, FlagType) noexcept {
+      const value_type* ptr, mask_type const& mask,
+      simd_flags<Flags...> = {}) noexcept {
     m_value = static_cast<uint32x2_t>(basic_simd([=](Impl::simd_size_t i) {
       return (mask[i]) ? ptr[i] : value_type();
     }));
@@ -2610,29 +2501,29 @@ simd_partial_load(
                                                                  flag);
 }
 
-template <typename FlagType>
+template <typename... Flags>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_unchecked_store(
     basic_simd<std::uint32_t, simd_abi::neon_fixed_size<2>> const& simd,
-    std::uint32_t* ptr, [[maybe_unused]] FlagType flag = simd_flag_default) {
+    std::uint32_t* ptr, simd_flags<Flags...> = simd_flag_default) {
   vst1_u32(ptr, static_cast<uint32x2_t>(simd));
 }
 
-template <typename FlagType>
+template <typename... Flags>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_unchecked_store(
     basic_simd<std::uint32_t, simd_abi::neon_fixed_size<2>> const& simd,
     std::uint32_t* ptr,
     basic_simd_mask<std::uint32_t, simd_abi::neon_fixed_size<2>> const& mask,
-    FlagType) {
+    simd_flags<Flags...> = simd_flag_default) {
   if (mask[0]) ptr[0] = simd[0];
   if (mask[1]) ptr[1] = simd[1];
 }
 
-template <typename FlagType>
+template <typename... Flags>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_partial_store(
     basic_simd<std::uint32_t, simd_abi::neon_fixed_size<2>> const& simd,
     std::uint32_t* ptr,
     basic_simd_mask<std::uint32_t, simd_abi::neon_fixed_size<2>> const& mask,
-    FlagType) {
+    simd_flags<Flags...> = simd_flag_default) {
   if (mask[0]) ptr[0] = simd[0];
   if (mask[1]) ptr[1] = simd[1];
 }
@@ -2728,14 +2619,15 @@ class basic_simd<std::uint32_t, simd_abi::neon_fixed_size<4>> {
     m_value = vsetq_lane_u32(
         gen(std::integral_constant<Impl::simd_size_t, 3>()), m_value, 3);
   }
-  template <typename FlagType>
+  template <typename... Flags>
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit basic_simd(
-      value_type const* ptr, FlagType) noexcept {
+      value_type const* ptr, simd_flags<Flags...> = {}) noexcept {
     m_value = vld1q_u32(ptr);
   }
-  template <typename FlagType>
+  template <typename... Flags>
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit basic_simd(
-      const value_type* ptr, mask_type const& mask, FlagType) noexcept {
+      const value_type* ptr, mask_type const& mask,
+      simd_flags<Flags...> = {}) noexcept {
     m_value = static_cast<uint32x4_t>(basic_simd([=](Impl::simd_size_t i) {
       return (mask[i]) ? ptr[i] : value_type();
     }));
@@ -2970,31 +2862,31 @@ simd_partial_load(
                                                                  flag);
 }
 
-template <typename FlagType>
+template <typename... Flags>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_unchecked_store(
     basic_simd<std::uint32_t, simd_abi::neon_fixed_size<4>> const& simd,
-    std::uint32_t* ptr, [[maybe_unused]] FlagType flag = simd_flag_default) {
+    std::uint32_t* ptr, simd_flags<Flags...> = simd_flag_default) {
   vst1q_u32(ptr, static_cast<uint32x4_t>(simd));
 }
 
-template <typename FlagType>
+template <typename... Flags>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_unchecked_store(
     basic_simd<std::uint32_t, simd_abi::neon_fixed_size<4>> const& simd,
     std::uint32_t* ptr,
     basic_simd_mask<std::uint32_t, simd_abi::neon_fixed_size<4>> const& mask,
-    FlagType) {
+    simd_flags<Flags...> = simd_flag_default) {
   if (mask[0]) ptr[0] = simd[0];
   if (mask[1]) ptr[1] = simd[1];
   if (mask[2]) ptr[2] = simd[2];
   if (mask[3]) ptr[3] = simd[3];
 }
 
-template <typename FlagType>
+template <typename... Flags>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_partial_store(
     basic_simd<std::uint32_t, simd_abi::neon_fixed_size<4>> const& simd,
     std::uint32_t* ptr,
     basic_simd_mask<std::uint32_t, simd_abi::neon_fixed_size<4>> const& mask,
-    FlagType) {
+    simd_flags<Flags...> = simd_flag_default) {
   if (mask[0]) ptr[0] = simd[0];
   if (mask[1]) ptr[1] = simd[1];
   if (mask[2]) ptr[2] = simd[2];
@@ -3096,42 +2988,20 @@ class basic_simd<std::int64_t, simd_abi::neon_fixed_size<2>> {
     m_value = vsetq_lane_s64(
         gen(std::integral_constant<Impl::simd_size_t, 1>()), m_value, 1);
   }
-  template <typename FlagType>
+  template <typename... Flags>
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit basic_simd(
-      value_type const* ptr, FlagType) noexcept {
+      value_type const* ptr, simd_flags<Flags...> = {}) noexcept {
     m_value = vld1q_s64(ptr);
   }
-  template <typename FlagType>
+  template <typename... Flags>
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit basic_simd(
-      const value_type* ptr, mask_type const& mask, FlagType) noexcept {
+      const value_type* ptr, mask_type const& mask,
+      simd_flags<Flags...> = {}) noexcept {
     m_value = static_cast<int64x2_t>(basic_simd([=](Impl::simd_size_t i) {
       return (mask[i]) ? ptr[i] : value_type();
     }));
   }
 
-#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_load() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_from(value_type const* ptr,
-                                                       element_aligned_tag) {
-    m_value = vld1q_s64(ptr);
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_load() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_from(value_type const* ptr,
-                                                       vector_aligned_tag) {
-    m_value = vld1q_s64(ptr);
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_store() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_to(
-      value_type* ptr, element_aligned_tag) const {
-    vst1q_s64(ptr, m_value);
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_store() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_to(value_type* ptr,
-                                                     vector_aligned_tag) const {
-    vst1q_s64(ptr, m_value);
-  }
-#endif
-
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION value_type
   operator[](Impl::simd_size_t i) const {
     switch (i) {
@@ -3364,29 +3234,29 @@ KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
                                                                 flag);
 }
 
-template <typename FlagType>
+template <typename... Flags>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_unchecked_store(
     basic_simd<std::int64_t, simd_abi::neon_fixed_size<2>> const& simd,
-    std::int64_t* ptr, [[maybe_unused]] FlagType flag = simd_flag_default) {
+    std::int64_t* ptr, simd_flags<Flags...> = simd_flag_default) {
   vst1q_s64(ptr, static_cast<int64x2_t>(simd));
 }
 
-template <typename FlagType>
+template <typename... Flags>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_unchecked_store(
     basic_simd<std::int64_t, simd_abi::neon_fixed_size<2>> const& simd,
     std::int64_t* ptr,
     basic_simd_mask<std::int64_t, simd_abi::neon_fixed_size<2>> const& mask,
-    FlagType) {
+    simd_flags<Flags...> = simd_flag_default) {
   if (mask[0]) ptr[0] = simd[0];
   if (mask[1]) ptr[1] = simd[1];
 }
 
-template <typename FlagType>
+template <typename... Flags>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_partial_store(
     basic_simd<std::int64_t, simd_abi::neon_fixed_size<2>> const& simd,
     std::int64_t* ptr,
     basic_simd_mask<std::int64_t, simd_abi::neon_fixed_size<2>> const& mask,
-    FlagType) {
+    simd_flags<Flags...> = simd_flag_default) {
   if (mask[0]) ptr[0] = simd[0];
   if (mask[1]) ptr[1] = simd[1];
 }
@@ -3482,42 +3352,20 @@ class basic_simd<std::uint64_t, simd_abi::neon_fixed_size<2>> {
     m_value = vsetq_lane_u64(
         gen(std::integral_constant<Impl::simd_size_t, 1>()), m_value, 1);
   }
-  template <typename FlagType>
+  template <typename... Flags>
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit basic_simd(
-      value_type const* ptr, FlagType) noexcept {
+      value_type const* ptr, simd_flags<Flags...> = {}) noexcept {
     m_value = vld1q_u64(ptr);
   }
-  template <typename FlagType>
+  template <typename... Flags>
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit basic_simd(
-      const value_type* ptr, mask_type const& mask, FlagType) noexcept {
+      const value_type* ptr, mask_type const& mask,
+      simd_flags<Flags...> = {}) noexcept {
     m_value = static_cast<uint64x2_t>(basic_simd([=](Impl::simd_size_t i) {
       return (mask[i]) ? ptr[i] : value_type();
     }));
   }
 
-#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_load() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_from(value_type const* ptr,
-                                                       element_aligned_tag) {
-    m_value = vld1q_u64(ptr);
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_load() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_from(value_type const* ptr,
-                                                       vector_aligned_tag) {
-    m_value = vld1q_u64(ptr);
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_store() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_to(
-      value_type* ptr, element_aligned_tag) const {
-    vst1q_u64(ptr, m_value);
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_store() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_to(value_type* ptr,
-                                                     vector_aligned_tag) const {
-    vst1q_u64(ptr, m_value);
-  }
-#endif
-
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION value_type
   operator[](Impl::simd_size_t i) const {
     switch (i) {
@@ -3745,29 +3593,29 @@ simd_partial_load(
                                                                  flag);
 }
 
-template <typename FlagType>
+template <typename... Flags>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_unchecked_store(
     basic_simd<std::uint64_t, simd_abi::neon_fixed_size<2>> const& simd,
-    std::uint64_t* ptr, [[maybe_unused]] FlagType flag = simd_flag_default) {
+    std::uint64_t* ptr, simd_flags<Flags...> = simd_flag_default) {
   vst1q_u64(ptr, static_cast<uint64x2_t>(simd));
 }
 
-template <typename FlagType>
+template <typename... Flags>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_unchecked_store(
     basic_simd<std::uint64_t, simd_abi::neon_fixed_size<2>> const& simd,
     std::uint64_t* ptr,
     basic_simd_mask<std::uint64_t, simd_abi::neon_fixed_size<2>> const& mask,
-    FlagType) {
+    simd_flags<Flags...> = simd_flag_default) {
   if (mask[0]) ptr[0] = simd[0];
   if (mask[1]) ptr[1] = simd[1];
 }
 
-template <typename FlagType>
+template <typename... Flags>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_partial_store(
     basic_simd<std::uint64_t, simd_abi::neon_fixed_size<2>> const& simd,
     std::uint64_t* ptr,
     basic_simd_mask<std::uint64_t, simd_abi::neon_fixed_size<2>> const& mask,
-    FlagType) {
+    simd_flags<Flags...> = simd_flag_default) {
   if (mask[0]) ptr[0] = simd[0];
   if (mask[1]) ptr[1] = simd[1];
 }
@@ -3881,688 +3729,6 @@ basic_simd<std::uint64_t, simd_abi::neon_fixed_size<2>>::basic_simd(
     : m_value(vreinterpretq_u64_s64(vmovl_s32(static_cast<int32x2_t>(other)))) {
 }
 
-#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4
-KOKKOS_IMPL_DISABLE_DEPRECATED_WARNINGS_PUSH()
-template <>
-class KOKKOS_DEPRECATED const_where_expression<
-    basic_simd_mask<double, simd_abi::neon_fixed_size<2>>,
-    basic_simd<double, simd_abi::neon_fixed_size<2>>> {
- public:
-  using abi_type   = simd_abi::neon_fixed_size<2>;
-  using value_type = basic_simd<double, abi_type>;
-  using mask_type  = basic_simd_mask<double, abi_type>;
-
- protected:
-  value_type& m_value;
-  mask_type const& m_mask;
-
- public:
-  const_where_expression(mask_type const& mask_arg, value_type const& value_arg)
-      : m_value(const_cast<value_type&>(value_arg)), m_mask(mask_arg) {}
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_to(double* mem, element_aligned_tag) const {
-    if (m_mask[0]) mem[0] = m_value[0];
-    if (m_mask[1]) mem[1] = m_value[1];
-  }
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_to(double* mem, vector_aligned_tag) const {
-    if (m_mask[0]) mem[0] = m_value[0];
-    if (m_mask[1]) mem[1] = m_value[1];
-  }
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void scatter_to(double* mem,
-                  basic_simd<std::int32_t, simd_abi::neon_fixed_size<2>> const&
-                      index) const {
-    if (m_mask[0]) mem[index[0]] = m_value[0];
-    if (m_mask[1]) mem[index[1]] = m_value[1];
-  }
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION value_type const& impl_get_value()
-      const {
-    return m_value;
-  }
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION mask_type const& impl_get_mask() const {
-    return m_mask;
-  }
-};
-
-template <>
-class KOKKOS_DEPRECATED
-    where_expression<basic_simd_mask<double, simd_abi::neon_fixed_size<2>>,
-                     basic_simd<double, simd_abi::neon_fixed_size<2>>>
-    : public const_where_expression<
-          basic_simd_mask<double, simd_abi::neon_fixed_size<2>>,
-          basic_simd<double, simd_abi::neon_fixed_size<2>>> {
- public:
-  where_expression(
-      basic_simd_mask<double, simd_abi::neon_fixed_size<2>> const& mask_arg,
-      basic_simd<double, simd_abi::neon_fixed_size<2>>& value_arg)
-      : const_where_expression(mask_arg, value_arg) {}
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_from(double const* mem, element_aligned_tag) {
-    m_value = value_type([mem, this](Impl::simd_size_t i) {
-      return (m_mask[i]) ? mem[i] : m_value[i];
-    });
-  }
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_from(double const* mem, vector_aligned_tag) {
-    m_value = value_type([mem, this](Impl::simd_size_t i) {
-      return (m_mask[i]) ? mem[i] : m_value[i];
-    });
-  }
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void gather_from(
-      double const* mem,
-      basic_simd<std::int32_t, simd_abi::neon_fixed_size<2>> const& index) {
-    m_value = value_type([index, mem, this](Impl::simd_size_t i) {
-      return (m_mask[i]) ? mem[index[i]] : m_value[i];
-    });
-  }
-  template <
-      class U,
-      std::enable_if_t<std::is_convertible_v<
-                           U, basic_simd<double, simd_abi::neon_fixed_size<2>>>,
-                       bool> = false>
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void operator=(U&& x) {
-    auto const x_as_value_type =
-        static_cast<basic_simd<double, simd_abi::neon_fixed_size<2>>>(
-            std::forward<U>(x));
-    m_value = static_cast<basic_simd<double, simd_abi::neon_fixed_size<2>>>(
-        vbslq_f64(static_cast<uint64x2_t>(m_mask),
-                  static_cast<float64x2_t>(x_as_value_type),
-                  static_cast<float64x2_t>(m_value)));
-  }
-};
-
-template <>
-class KOKKOS_DEPRECATED
-    const_where_expression<basic_simd_mask<float, simd_abi::neon_fixed_size<2>>,
-                           basic_simd<float, simd_abi::neon_fixed_size<2>>> {
- public:
-  using abi_type   = simd_abi::neon_fixed_size<2>;
-  using value_type = basic_simd<float, abi_type>;
-  using mask_type  = basic_simd_mask<float, abi_type>;
-
- protected:
-  value_type& m_value;
-  mask_type const& m_mask;
-
- public:
-  const_where_expression(mask_type const& mask_arg, value_type const& value_arg)
-      : m_value(const_cast<value_type&>(value_arg)), m_mask(mask_arg) {}
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_to(float* mem, element_aligned_tag) const {
-    if (m_mask[0]) mem[0] = m_value[0];
-    if (m_mask[1]) mem[1] = m_value[1];
-  }
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_to(float* mem, vector_aligned_tag) const {
-    if (m_mask[0]) mem[0] = m_value[0];
-    if (m_mask[1]) mem[1] = m_value[1];
-  }
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void scatter_to(float* mem,
-                  basic_simd<std::int32_t, simd_abi::neon_fixed_size<2>> const&
-                      index) const {
-    if (m_mask[0]) mem[index[0]] = m_value[0];
-    if (m_mask[1]) mem[index[1]] = m_value[1];
-  }
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION value_type const& impl_get_value()
-      const {
-    return m_value;
-  }
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION mask_type const& impl_get_mask() const {
-    return m_mask;
-  }
-};
-
-template <>
-class KOKKOS_DEPRECATED
-    where_expression<basic_simd_mask<float, simd_abi::neon_fixed_size<2>>,
-                     basic_simd<float, simd_abi::neon_fixed_size<2>>>
-    : public const_where_expression<
-          basic_simd_mask<float, simd_abi::neon_fixed_size<2>>,
-          basic_simd<float, simd_abi::neon_fixed_size<2>>> {
- public:
-  where_expression(
-      basic_simd_mask<float, simd_abi::neon_fixed_size<2>> const& mask_arg,
-      basic_simd<float, simd_abi::neon_fixed_size<2>>& value_arg)
-      : const_where_expression(mask_arg, value_arg) {}
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_from(float const* mem, element_aligned_tag) {
-    m_value = value_type([mem, this](Impl::simd_size_t i) {
-      return (m_mask[i]) ? mem[i] : m_value[i];
-    });
-  }
-  void copy_from(float const* mem, vector_aligned_tag) {
-    m_value = value_type([mem, this](Impl::simd_size_t i) {
-      return (m_mask[i]) ? mem[i] : m_value[i];
-    });
-  }
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void gather_from(
-      float const* mem,
-      basic_simd<std::int32_t, simd_abi::neon_fixed_size<2>> const& index) {
-    m_value = value_type([index, mem, this](Impl::simd_size_t i) {
-      return (m_mask[i]) ? mem[index[i]] : m_value[i];
-    });
-  }
-  template <
-      class U,
-      std::enable_if_t<std::is_convertible_v<
-                           U, basic_simd<float, simd_abi::neon_fixed_size<2>>>,
-                       bool> = false>
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void operator=(U&& x) {
-    auto const x_as_value_type =
-        static_cast<basic_simd<float, simd_abi::neon_fixed_size<2>>>(
-            std::forward<U>(x));
-    m_value = static_cast<basic_simd<float, simd_abi::neon_fixed_size<2>>>(
-        vbsl_f32(static_cast<uint32x2_t>(m_mask),
-                 static_cast<float32x2_t>(x_as_value_type),
-                 static_cast<float32x2_t>(m_value)));
-  }
-};
-
-template <>
-class KOKKOS_DEPRECATED
-    const_where_expression<basic_simd_mask<float, simd_abi::neon_fixed_size<4>>,
-                           basic_simd<float, simd_abi::neon_fixed_size<4>>> {
- public:
-  using abi_type   = simd_abi::neon_fixed_size<4>;
-  using value_type = basic_simd<float, abi_type>;
-  using mask_type  = basic_simd_mask<float, abi_type>;
-
- protected:
-  value_type& m_value;
-  mask_type const& m_mask;
-
- public:
-  const_where_expression(mask_type const& mask_arg, value_type const& value_arg)
-      : m_value(const_cast<value_type&>(value_arg)), m_mask(mask_arg) {}
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_to(float* mem, element_aligned_tag) const {
-    if (m_mask[0]) mem[0] = m_value[0];
-    if (m_mask[1]) mem[1] = m_value[1];
-    if (m_mask[2]) mem[2] = m_value[2];
-    if (m_mask[3]) mem[3] = m_value[3];
-  }
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_to(float* mem, vector_aligned_tag) const {
-    if (m_mask[0]) mem[0] = m_value[0];
-    if (m_mask[1]) mem[1] = m_value[1];
-    if (m_mask[2]) mem[2] = m_value[2];
-    if (m_mask[3]) mem[3] = m_value[3];
-  }
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void scatter_to(float* mem,
-                  basic_simd<std::int32_t, simd_abi::neon_fixed_size<4>> const&
-                      index) const {
-    if (m_mask[0]) mem[index[0]] = m_value[0];
-    if (m_mask[1]) mem[index[1]] = m_value[1];
-    if (m_mask[2]) mem[index[2]] = m_value[2];
-    if (m_mask[3]) mem[index[3]] = m_value[3];
-  }
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION value_type const& impl_get_value()
-      const {
-    return m_value;
-  }
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION mask_type const& impl_get_mask() const {
-    return m_mask;
-  }
-};
-
-template <>
-class KOKKOS_DEPRECATED
-    where_expression<basic_simd_mask<float, simd_abi::neon_fixed_size<4>>,
-                     basic_simd<float, simd_abi::neon_fixed_size<4>>>
-    : public const_where_expression<
-          basic_simd_mask<float, simd_abi::neon_fixed_size<4>>,
-          basic_simd<float, simd_abi::neon_fixed_size<4>>> {
- public:
-  where_expression(
-      basic_simd_mask<float, simd_abi::neon_fixed_size<4>> const& mask_arg,
-      basic_simd<float, simd_abi::neon_fixed_size<4>>& value_arg)
-      : const_where_expression(mask_arg, value_arg) {}
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_from(float const* mem, element_aligned_tag) {
-    m_value = value_type([mem, this](Impl::simd_size_t i) {
-      return (m_mask[i]) ? mem[i] : m_value[i];
-    });
-  }
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_from(float const* mem, vector_aligned_tag) {
-    m_value = value_type([mem, this](Impl::simd_size_t i) {
-      return (m_mask[i]) ? mem[i] : m_value[i];
-    });
-  }
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void gather_from(
-      float const* mem,
-      basic_simd<std::int32_t, simd_abi::neon_fixed_size<4>> const& index) {
-    m_value = value_type([index, mem, this](Impl::simd_size_t i) {
-      return (m_mask[i]) ? mem[index[i]] : m_value[i];
-    });
-  }
-  template <
-      class U,
-      std::enable_if_t<std::is_convertible_v<
-                           U, basic_simd<float, simd_abi::neon_fixed_size<4>>>,
-                       bool> = false>
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void operator=(U&& x) {
-    auto const x_as_value_type =
-        static_cast<basic_simd<float, simd_abi::neon_fixed_size<4>>>(
-            std::forward<U>(x));
-    m_value = static_cast<basic_simd<float, simd_abi::neon_fixed_size<4>>>(
-        vbslq_f32(static_cast<uint32x4_t>(m_mask),
-                  static_cast<float32x4_t>(x_as_value_type),
-                  static_cast<float32x4_t>(m_value)));
-  }
-};
-
-template <>
-class KOKKOS_DEPRECATED const_where_expression<
-    basic_simd_mask<std::int32_t, simd_abi::neon_fixed_size<2>>,
-    basic_simd<std::int32_t, simd_abi::neon_fixed_size<2>>> {
- public:
-  using abi_type   = simd_abi::neon_fixed_size<2>;
-  using value_type = basic_simd<std::int32_t, abi_type>;
-  using mask_type  = basic_simd_mask<std::int32_t, abi_type>;
-
- protected:
-  value_type& m_value;
-  mask_type const& m_mask;
-
- public:
-  const_where_expression(mask_type const& mask_arg, value_type const& value_arg)
-      : m_value(const_cast<value_type&>(value_arg)), m_mask(mask_arg) {}
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_to(std::int32_t* mem, element_aligned_tag) const {
-    if (m_mask[0]) mem[0] = m_value[0];
-    if (m_mask[1]) mem[1] = m_value[1];
-  }
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_to(std::int32_t* mem, vector_aligned_tag) const {
-    if (m_mask[0]) mem[0] = m_value[0];
-    if (m_mask[1]) mem[1] = m_value[1];
-  }
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void scatter_to(std::int32_t* mem,
-                  basic_simd<std::int32_t, simd_abi::neon_fixed_size<2>> const&
-                      index) const {
-    if (m_mask[0]) mem[index[0]] = m_value[0];
-    if (m_mask[1]) mem[index[1]] = m_value[1];
-  }
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION value_type const& impl_get_value()
-      const {
-    return m_value;
-  }
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION mask_type const& impl_get_mask() const {
-    return m_mask;
-  }
-};
-
-template <>
-class KOKKOS_DEPRECATED where_expression<
-    basic_simd_mask<std::int32_t, simd_abi::neon_fixed_size<2>>,
-    basic_simd<std::int32_t, simd_abi::neon_fixed_size<2>>>
-    : public const_where_expression<
-          basic_simd_mask<std::int32_t, simd_abi::neon_fixed_size<2>>,
-          basic_simd<std::int32_t, simd_abi::neon_fixed_size<2>>> {
- public:
-  where_expression(
-      basic_simd_mask<std::int32_t, simd_abi::neon_fixed_size<2>> const&
-          mask_arg,
-      basic_simd<std::int32_t, simd_abi::neon_fixed_size<2>>& value_arg)
-      : const_where_expression(mask_arg, value_arg) {}
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_from(std::int32_t const* mem, element_aligned_tag) {
-    m_value = value_type([mem, this](Impl::simd_size_t i) {
-      return (m_mask[i]) ? mem[i] : m_value[i];
-    });
-  }
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_from(std::int32_t const* mem, vector_aligned_tag) {
-    m_value = value_type([mem, this](Impl::simd_size_t i) {
-      return (m_mask[i]) ? mem[i] : m_value[i];
-    });
-  }
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void gather_from(
-      std::int32_t const* mem,
-      basic_simd<std::int32_t, simd_abi::neon_fixed_size<2>> const& index) {
-    m_value = value_type([index, mem, this](Impl::simd_size_t i) {
-      return (m_mask[i]) ? mem[index[i]] : m_value[i];
-    });
-  }
-
-  template <class U,
-            std::enable_if_t<
-                std::is_convertible_v<
-                    U, basic_simd<int32_t, simd_abi::neon_fixed_size<2>>>,
-                bool> = false>
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void operator=(U&& x) {
-    auto const x_as_value_type =
-        static_cast<basic_simd<int32_t, simd_abi::neon_fixed_size<2>>>(
-            std::forward<U>(x));
-    m_value = static_cast<basic_simd<int32_t, simd_abi::neon_fixed_size<2>>>(
-        vbsl_s32(static_cast<uint32x2_t>(m_mask),
-                 static_cast<int32x2_t>(x_as_value_type),
-                 static_cast<int32x2_t>(m_value)));
-  }
-};
-
-template <>
-class KOKKOS_DEPRECATED const_where_expression<
-    basic_simd_mask<std::int32_t, simd_abi::neon_fixed_size<4>>,
-    basic_simd<std::int32_t, simd_abi::neon_fixed_size<4>>> {
- public:
-  using abi_type   = simd_abi::neon_fixed_size<4>;
-  using value_type = basic_simd<std::int32_t, abi_type>;
-  using mask_type  = basic_simd_mask<std::int32_t, abi_type>;
-
- protected:
-  value_type& m_value;
-  mask_type const& m_mask;
-
- public:
-  const_where_expression(mask_type const& mask_arg, value_type const& value_arg)
-      : m_value(const_cast<value_type&>(value_arg)), m_mask(mask_arg) {}
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_to(std::int32_t* mem, element_aligned_tag) const {
-    if (m_mask[0]) mem[0] = m_value[0];
-    if (m_mask[1]) mem[1] = m_value[1];
-    if (m_mask[2]) mem[2] = m_value[2];
-    if (m_mask[3]) mem[3] = m_value[3];
-  }
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_to(std::int32_t* mem, vector_aligned_tag) const {
-    if (m_mask[0]) mem[0] = m_value[0];
-    if (m_mask[1]) mem[1] = m_value[1];
-    if (m_mask[2]) mem[2] = m_value[2];
-    if (m_mask[3]) mem[3] = m_value[3];
-  }
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void scatter_to(std::int32_t* mem,
-                  basic_simd<std::int32_t, simd_abi::neon_fixed_size<4>> const&
-                      index) const {
-    if (m_mask[0]) mem[index[0]] = m_value[0];
-    if (m_mask[1]) mem[index[1]] = m_value[1];
-    if (m_mask[2]) mem[index[2]] = m_value[2];
-    if (m_mask[3]) mem[index[3]] = m_value[3];
-  }
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION value_type const& impl_get_value()
-      const {
-    return m_value;
-  }
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION mask_type const& impl_get_mask() const {
-    return m_mask;
-  }
-};
-
-template <>
-class KOKKOS_DEPRECATED where_expression<
-    basic_simd_mask<std::int32_t, simd_abi::neon_fixed_size<4>>,
-    basic_simd<std::int32_t, simd_abi::neon_fixed_size<4>>>
-    : public const_where_expression<
-          basic_simd_mask<std::int32_t, simd_abi::neon_fixed_size<4>>,
-          basic_simd<std::int32_t, simd_abi::neon_fixed_size<4>>> {
- public:
-  where_expression(
-      basic_simd_mask<std::int32_t, simd_abi::neon_fixed_size<4>> const&
-          mask_arg,
-      basic_simd<std::int32_t, simd_abi::neon_fixed_size<4>>& value_arg)
-      : const_where_expression(mask_arg, value_arg) {}
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_from(std::int32_t const* mem, element_aligned_tag) {
-    m_value = value_type([mem, this](Impl::simd_size_t i) {
-      return (m_mask[i]) ? mem[i] : m_value[i];
-    });
-  }
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_from(std::int32_t const* mem, vector_aligned_tag) {
-    m_value = value_type([mem, this](Impl::simd_size_t i) {
-      return (m_mask[i]) ? mem[i] : m_value[i];
-    });
-  }
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void gather_from(
-      std::int32_t const* mem,
-      basic_simd<std::int32_t, simd_abi::neon_fixed_size<4>> const& index) {
-    m_value = value_type([mem, index, this](Impl::simd_size_t i) {
-      return (m_mask[i]) ? mem[index[i]] : m_value[i];
-    });
-  }
-  template <class U,
-            std::enable_if_t<
-                std::is_convertible_v<
-                    U, basic_simd<int32_t, simd_abi::neon_fixed_size<4>>>,
-                bool> = false>
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void operator=(U&& x) {
-    auto const x_as_value_type =
-        static_cast<basic_simd<int32_t, simd_abi::neon_fixed_size<4>>>(
-            std::forward<U>(x));
-    m_value = static_cast<basic_simd<int32_t, simd_abi::neon_fixed_size<4>>>(
-        vbslq_s32(static_cast<uint32x4_t>(m_mask),
-                  static_cast<int32x4_t>(x_as_value_type),
-                  static_cast<int32x4_t>(m_value)));
-  }
-};
-
-template <>
-class KOKKOS_DEPRECATED const_where_expression<
-    basic_simd_mask<std::int64_t, simd_abi::neon_fixed_size<2>>,
-    basic_simd<std::int64_t, simd_abi::neon_fixed_size<2>>> {
- public:
-  using abi_type   = simd_abi::neon_fixed_size<2>;
-  using value_type = basic_simd<std::int64_t, abi_type>;
-  using mask_type  = basic_simd_mask<std::int64_t, abi_type>;
-
- protected:
-  value_type& m_value;
-  mask_type const& m_mask;
-
- public:
-  const_where_expression(mask_type const& mask_arg, value_type const& value_arg)
-      : m_value(const_cast<value_type&>(value_arg)), m_mask(mask_arg) {}
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_to(std::int64_t* mem, element_aligned_tag) const {
-    if (m_mask[0]) mem[0] = m_value[0];
-    if (m_mask[1]) mem[1] = m_value[1];
-  }
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_to(std::int64_t* mem, vector_aligned_tag) const {
-    if (m_mask[0]) mem[0] = m_value[0];
-    if (m_mask[1]) mem[1] = m_value[1];
-  }
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void scatter_to(std::int64_t* mem,
-                  basic_simd<std::int32_t, simd_abi::neon_fixed_size<2>> const&
-                      index) const {
-    if (m_mask[0]) mem[index[0]] = m_value[0];
-    if (m_mask[1]) mem[index[1]] = m_value[1];
-  }
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION value_type const& impl_get_value()
-      const {
-    return m_value;
-  }
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION mask_type const& impl_get_mask() const {
-    return m_mask;
-  }
-};
-
-template <>
-class KOKKOS_DEPRECATED where_expression<
-    basic_simd_mask<std::int64_t, simd_abi::neon_fixed_size<2>>,
-    basic_simd<std::int64_t, simd_abi::neon_fixed_size<2>>>
-    : public const_where_expression<
-          basic_simd_mask<std::int64_t, simd_abi::neon_fixed_size<2>>,
-          basic_simd<std::int64_t, simd_abi::neon_fixed_size<2>>> {
- public:
-  where_expression(
-      basic_simd_mask<std::int64_t, simd_abi::neon_fixed_size<2>> const&
-          mask_arg,
-      basic_simd<std::int64_t, simd_abi::neon_fixed_size<2>>& value_arg)
-      : const_where_expression(mask_arg, value_arg) {}
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_from(std::int64_t const* mem, element_aligned_tag) {
-    m_value = value_type([mem, this](Impl::simd_size_t i) {
-      return (m_mask[i]) ? mem[i] : m_value[i];
-    });
-  }
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_from(std::int64_t const* mem, vector_aligned_tag) {
-    m_value = value_type([mem, this](Impl::simd_size_t i) {
-      return (m_mask[i]) ? mem[i] : m_value[i];
-    });
-  }
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void gather_from(
-      std::int64_t const* mem,
-      basic_simd<std::int32_t, simd_abi::neon_fixed_size<2>> const& index) {
-    m_value = value_type([index, mem, this](Impl::simd_size_t i) {
-      return (m_mask[i]) ? mem[index[i]] : m_value[i];
-    });
-  }
-
-  template <class U,
-            std::enable_if_t<
-                std::is_convertible_v<
-                    U, basic_simd<std::int64_t, simd_abi::neon_fixed_size<2>>>,
-                bool> = false>
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void operator=(U&& x) {
-    auto const x_as_value_type =
-        static_cast<basic_simd<std::int64_t, simd_abi::neon_fixed_size<2>>>(
-            std::forward<U>(x));
-    m_value =
-        static_cast<basic_simd<std::int64_t, simd_abi::neon_fixed_size<2>>>(
-            vbslq_s64(static_cast<uint64x2_t>(m_mask),
-                      static_cast<int64x2_t>(x_as_value_type),
-                      static_cast<int64x2_t>(m_value)));
-  }
-};
-
-template <>
-class KOKKOS_DEPRECATED const_where_expression<
-    basic_simd_mask<std::uint64_t, simd_abi::neon_fixed_size<2>>,
-    basic_simd<std::uint64_t, simd_abi::neon_fixed_size<2>>> {
- public:
-  using abi_type   = simd_abi::neon_fixed_size<2>;
-  using value_type = basic_simd<std::uint64_t, abi_type>;
-  using mask_type  = basic_simd_mask<std::uint64_t, abi_type>;
-
- protected:
-  value_type& m_value;
-  mask_type const& m_mask;
-
- public:
-  const_where_expression(mask_type const& mask_arg, value_type const& value_arg)
-      : m_value(const_cast<value_type&>(value_arg)), m_mask(mask_arg) {}
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_to(std::uint64_t* mem, element_aligned_tag) const {
-    if (m_mask[0]) mem[0] = m_value[0];
-    if (m_mask[1]) mem[1] = m_value[1];
-  }
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_to(std::uint64_t* mem, vector_aligned_tag) const {
-    if (m_mask[0]) mem[0] = m_value[0];
-    if (m_mask[1]) mem[1] = m_value[1];
-  }
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void scatter_to(std::uint64_t* mem,
-                  basic_simd<std::int32_t, simd_abi::neon_fixed_size<2>> const&
-                      index) const {
-    if (m_mask[0]) mem[index[0]] = m_value[0];
-    if (m_mask[1]) mem[index[1]] = m_value[1];
-  }
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION value_type const& impl_get_value()
-      const {
-    return m_value;
-  }
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION mask_type const& impl_get_mask() const {
-    return m_mask;
-  }
-};
-
-template <>
-class KOKKOS_DEPRECATED where_expression<
-    basic_simd_mask<std::uint64_t, simd_abi::neon_fixed_size<2>>,
-    basic_simd<std::uint64_t, simd_abi::neon_fixed_size<2>>>
-    : public const_where_expression<
-          basic_simd_mask<std::uint64_t, simd_abi::neon_fixed_size<2>>,
-          basic_simd<std::uint64_t, simd_abi::neon_fixed_size<2>>> {
- public:
-  where_expression(
-      basic_simd_mask<std::uint64_t, simd_abi::neon_fixed_size<2>> const&
-          mask_arg,
-      basic_simd<std::uint64_t, simd_abi::neon_fixed_size<2>>& value_arg)
-      : const_where_expression(mask_arg, value_arg) {}
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_from(std::uint64_t const* mem, element_aligned_tag) {
-    m_value = value_type([mem, this](Impl::simd_size_t i) {
-      return (m_mask[i]) ? mem[i] : m_value[i];
-    });
-  }
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_from(std::uint64_t const* mem, vector_aligned_tag) {
-    m_value = value_type([mem, this](Impl::simd_size_t i) {
-      return (m_mask[i]) ? mem[i] : m_value[i];
-    });
-  }
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void gather_from(
-      std::uint64_t const* mem,
-      basic_simd<std::int32_t, simd_abi::neon_fixed_size<2>> const& index) {
-    m_value = value_type([index, mem, this](Impl::simd_size_t i) {
-      return (m_mask[i]) ? mem[index[i]] : m_value[i];
-    });
-  }
-
-  template <class U,
-            std::enable_if_t<
-                std::is_convertible_v<
-                    U, basic_simd<std::uint64_t, simd_abi::neon_fixed_size<2>>>,
-                bool> = false>
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void operator=(U&& x) {
-    auto const x_as_value_type =
-        static_cast<basic_simd<std::uint64_t, simd_abi::neon_fixed_size<2>>>(
-            std::forward<U>(x));
-    m_value =
-        static_cast<basic_simd<std::uint64_t, simd_abi::neon_fixed_size<2>>>(
-            vbslq_u64(static_cast<uint64x2_t>(m_mask),
-                      static_cast<uint64x2_t>(x_as_value_type),
-                      static_cast<uint64x2_t>(m_value)));
-  }
-};
-
-KOKKOS_IMPL_DISABLE_DEPRECATED_WARNINGS_POP()
-#endif
-
 // KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION std::int32_t
 // reduce_min(
 //         simd<std::int32_t, simd_abi::neon_fixed_size<2>> const& v,
diff --git a/lib/kokkos/simd/src/Kokkos_SIMD_SVE.hpp b/lib/kokkos/simd/src/Kokkos_SIMD_SVE.hpp
index 7e9f074eaa6..2e7c67b5ce4 100644
--- a/lib/kokkos/simd/src/Kokkos_SIMD_SVE.hpp
+++ b/lib/kokkos/simd/src/Kokkos_SIMD_SVE.hpp
@@ -100,7 +100,7 @@ KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION static vls_bool_t get_pred(
   } else if constexpr (nbits == 64) {
     return svwhilele_b64(0, static_cast<std::int32_t>(lane));
   } else {
-    __builtin_unreachable();
+    KOKKOS_IMPL_UNREACHABLE();
   }
 }
 
@@ -441,43 +441,62 @@ class basic_simd<double, simd_abi::sve_fixed_size<SVE_DOUBLES_IN_VECTOR>> {
   // NOLINTNEXTLINE(bugprone-forwarding-reference-overload)
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit basic_simd(
       G&& gen) noexcept {
-    // TODO: use set-lane instead of load
-    value_type temp[] = {
-      static_cast<value_type>(
-          gen(std::integral_constant<Impl::simd_size_t, 0>())),
-      static_cast<value_type>(
-          gen(std::integral_constant<Impl::simd_size_t, 1>()))
-#if SVE_DOUBLES_IN_VECTOR > 2
-          ,
-      static_cast<value_type>(
-          gen(std::integral_constant<Impl::simd_size_t, 2>())),
-      static_cast<value_type>(
-          gen(std::integral_constant<Impl::simd_size_t, 3>()))
-#if SVE_DOUBLES_IN_VECTOR > 4
-          ,
-      static_cast<value_type>(
-          gen(std::integral_constant<Impl::simd_size_t, 4>())),
-      static_cast<value_type>(
-          gen(std::integral_constant<Impl::simd_size_t, 5>())),
-      static_cast<value_type>(
-          gen(std::integral_constant<Impl::simd_size_t, 6>())),
-      static_cast<value_type>(
-          gen(std::integral_constant<Impl::simd_size_t, 7>()))
-#endif
+#if SVE_DOUBLES_IN_VECTOR == 2
+    m_value =
+        svdupq_f64(static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 0>())),
+                   static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 1>())));
+#elif SVE_DOUBLES_IN_VECTOR == 4
+    implementation_type b02 =
+        svdupq_f64(static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 0>())),
+                   static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 2>())));
+    implementation_type b13 =
+        svdupq_f64(static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 1>())),
+                   static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 3>())));
+    m_value = svzip1_f64(b02, b13);
+#elif SVE_DOUBLES_IN_VECTOR == 8
+    implementation_type b04 =
+        svdupq_f64(static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 0>())),
+                   static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 4>())));
+    implementation_type b26 =
+        svdupq_f64(static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 2>())),
+                   static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 6>())));
+    implementation_type b15 =
+        svdupq_f64(static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 1>())),
+                   static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 5>())));
+    implementation_type b37 =
+        svdupq_f64(static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 3>())),
+                   static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 7>())));
+    implementation_type b0246 = svzip1_f64(b04, b26);
+    implementation_type b1357 = svzip1_f64(b15, b37);
+    m_value                   = svzip1_f64(b0246, b1357);
+#else
+#error "Not implemented: SVE_DOUBLES_IN_VECTOR > 8"
 #endif
-    };
-
-    m_value = svld1(svptrue_b64(), temp);
   }
 
-  template <typename FlagType>
+  template <typename... Flags>
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit basic_simd(
-      value_type const* ptr, FlagType) noexcept {
+      value_type const* ptr, simd_flags<Flags...> = {}) noexcept {
     m_value = svld1(svptrue_b64(), ptr);
   }
-  template <typename FlagType>
+  template <typename... Flags>
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit basic_simd(
-      const value_type* ptr, mask_type const& mask, FlagType) noexcept {
+      const value_type* ptr, mask_type const& mask,
+      simd_flags<Flags...> = {}) noexcept {
     m_value = svld1(static_cast<vls_bool_t>(mask), ptr);
   }
 
@@ -486,29 +505,6 @@ class basic_simd<double, simd_abi::sve_fixed_size<SVE_DOUBLES_IN_VECTOR>> {
     return svlastb(Impl::get_pred<64>(i), m_value);
   }
 
-#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_load() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_from(value_type const* ptr,
-                                                       element_aligned_tag) {
-    m_value = svld1(svptrue_b64(), ptr);
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_load() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_from(value_type const* ptr,
-                                                       vector_aligned_tag) {
-    m_value = svld1(svptrue_b64(), ptr);
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_store() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_to(
-      value_type* ptr, element_aligned_tag) const {
-    svst1(svptrue_b64(), ptr, m_value);
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_store() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_to(value_type* ptr,
-                                                     vector_aligned_tag) const {
-    svst1(svptrue_b64(), ptr, m_value);
-  }
-#endif
-
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit
   operator vls_float64_t() const noexcept {
     return m_value;
@@ -771,33 +767,33 @@ KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
       ptr, mask, flag);
 }
 
-template <typename FlagType>
+template <typename... Flags>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_unchecked_store(
     basic_simd<double, simd_abi::sve_fixed_size<SVE_DOUBLES_IN_VECTOR>> const&
         simd,
-    double* ptr, [[maybe_unused]] FlagType flag = simd_flag_default) {
+    double* ptr, simd_flags<Flags...> = simd_flag_default) {
   svst1(svptrue_b64(), ptr, static_cast<vls_float64_t>(simd));
 }
 
-template <typename FlagType>
+template <typename... Flags>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_unchecked_store(
     basic_simd<double, simd_abi::sve_fixed_size<SVE_DOUBLES_IN_VECTOR>> const&
         simd,
     double* ptr,
     basic_simd_mask<
         double, simd_abi::sve_fixed_size<SVE_DOUBLES_IN_VECTOR>> const& mask,
-    FlagType) {
+    simd_flags<Flags...> = simd_flag_default) {
   svst1(static_cast<vls_bool_t>(mask), ptr, static_cast<vls_float64_t>(simd));
 }
 
-template <typename FlagType>
+template <typename... Flags>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_partial_store(
     basic_simd<double, simd_abi::sve_fixed_size<SVE_DOUBLES_IN_VECTOR>> const&
         simd,
     double* ptr,
     basic_simd_mask<
         double, simd_abi::sve_fixed_size<SVE_DOUBLES_IN_VECTOR>> const& mask,
-    FlagType) {
+    simd_flags<Flags...> = simd_flag_default) {
   svst1(static_cast<vls_bool_t>(mask), ptr, static_cast<vls_float64_t>(simd));
 }
 
@@ -858,59 +854,90 @@ class basic_simd<float, simd_abi::sve_fixed_size<SVE_WORDS_IN_VECTOR>> {
   // NOLINTNEXTLINE(bugprone-forwarding-reference-overload)
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit basic_simd(
       G&& gen) noexcept {
-    // TODO: use set-lane instead of load
-    value_type temp[] = {
-      static_cast<value_type>(
-          gen(std::integral_constant<Impl::simd_size_t, 0>())),
-      static_cast<value_type>(
-          gen(std::integral_constant<Impl::simd_size_t, 1>())),
-      static_cast<value_type>(
-          gen(std::integral_constant<Impl::simd_size_t, 2>())),
-      static_cast<value_type>(
-          gen(std::integral_constant<Impl::simd_size_t, 3>()))
-#if SVE_WORDS_IN_VECTOR > 4
-          ,
-      static_cast<value_type>(
-          gen(std::integral_constant<Impl::simd_size_t, 4>())),
-      static_cast<value_type>(
-          gen(std::integral_constant<Impl::simd_size_t, 5>())),
-      static_cast<value_type>(
-          gen(std::integral_constant<Impl::simd_size_t, 6>())),
-      static_cast<value_type>(
-          gen(std::integral_constant<Impl::simd_size_t, 7>()))
-#if SVE_WORDS_IN_VECTOR > 8
-          ,
-      static_cast<value_type>(
-          gen(std::integral_constant<Impl::simd_size_t, 8>())),
-      static_cast<value_type>(
-          gen(std::integral_constant<Impl::simd_size_t, 9>())),
-      static_cast<value_type>(
-          gen(std::integral_constant<Impl::simd_size_t, 10>())),
-      static_cast<value_type>(
-          gen(std::integral_constant<Impl::simd_size_t, 11>())),
-      static_cast<value_type>(
-          gen(std::integral_constant<Impl::simd_size_t, 12>())),
-      static_cast<value_type>(
-          gen(std::integral_constant<Impl::simd_size_t, 13>())),
-      static_cast<value_type>(
-          gen(std::integral_constant<Impl::simd_size_t, 14>())),
-      static_cast<value_type>(
-          gen(std::integral_constant<Impl::simd_size_t, 15>()))
-#endif
+#if SVE_WORDS_IN_VECTOR == 4
+    m_value =
+        svdupq_f32(static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 0>())),
+                   static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 1>())),
+                   static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 2>())),
+                   static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 3>())));
+#elif SVE_WORDS_IN_VECTOR == 8
+    implementation_type b0246 =
+        svdupq_f32(static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 0>())),
+                   static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 2>())),
+                   static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 4>())),
+                   static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 6>())));
+    implementation_type b1357 =
+        svdupq_f32(static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 1>())),
+                   static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 3>())),
+                   static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 5>())),
+                   static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 7>())));
+    m_value = svzip1_f32(b0246, b1357);
+#elif SVE_WORDS_IN_VECTOR == 16
+    implementation_type b048c =
+        svdupq_f32(static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 0>())),
+                   static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 4>())),
+                   static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 8>())),
+                   static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 12>())));
+    implementation_type b26ae =
+        svdupq_f32(static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 2>())),
+                   static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 6>())),
+                   static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 10>())),
+                   static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 14>())));
+    implementation_type b159d =
+        svdupq_f32(static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 1>())),
+                   static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 5>())),
+                   static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 9>())),
+                   static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 13>())));
+    implementation_type b37bf =
+        svdupq_f32(static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 3>())),
+                   static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 7>())),
+                   static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 11>())),
+                   static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 15>())));
+    implementation_type b02468ace = svzip1_f32(b048c, b26ae);
+    implementation_type b13579bdf = svzip1_f32(b159d, b37bf);
+    m_value                       = svzip1_f32(b02468ace, b13579bdf);
+#else
+#error "Not implemented: SVE_WORDS_IN_VECTOR > 16"
 #endif
-    };
-
-    m_value = svld1(svptrue_b32(), temp);
   }
 
-  template <typename FlagType>
+  template <typename... Flags>
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit basic_simd(
-      value_type const* ptr, FlagType) noexcept {
+      value_type const* ptr, simd_flags<Flags...> = {}) noexcept {
     m_value = svld1(svptrue_b32(), ptr);
   }
-  template <typename FlagType>
+  template <typename... Flags>
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit basic_simd(
-      const value_type* ptr, mask_type const& mask, FlagType) noexcept {
+      const value_type* ptr, mask_type const& mask,
+      simd_flags<Flags...> = {}) noexcept {
     m_value = svld1(static_cast<vls_bool_t>(mask), ptr);
   }
 
@@ -919,29 +946,6 @@ class basic_simd<float, simd_abi::sve_fixed_size<SVE_WORDS_IN_VECTOR>> {
     return svlastb(Impl::get_pred<32>(i), m_value);
   }
 
-#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_load() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_from(value_type const* ptr,
-                                                       element_aligned_tag) {
-    m_value = svld1(svptrue_b32(), ptr);
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_load() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_from(value_type const* ptr,
-                                                       vector_aligned_tag) {
-    m_value = svld1(svptrue_b32(), ptr);
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_store() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_to(
-      value_type* ptr, element_aligned_tag) const {
-    svst1(svptrue_b32(), ptr, m_value);
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_store() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_to(value_type* ptr,
-                                                     vector_aligned_tag) const {
-    svst1(svptrue_b32(), ptr, m_value);
-  }
-#endif
-
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit
   operator vls_float32_t() const noexcept {
     return m_value;
@@ -1199,33 +1203,33 @@ simd_partial_load(
       ptr, mask, flag);
 }
 
-template <typename FlagType>
+template <typename... Flags>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_unchecked_store(
     basic_simd<float, simd_abi::sve_fixed_size<SVE_WORDS_IN_VECTOR>> const&
         simd,
-    float* ptr, [[maybe_unused]] FlagType flag = simd_flag_default) {
+    float* ptr, simd_flags<Flags...> = simd_flag_default) {
   svst1(svptrue_b32(), ptr, static_cast<vls_float32_t>(simd));
 }
 
-template <typename FlagType>
+template <typename... Flags>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_unchecked_store(
     basic_simd<float, simd_abi::sve_fixed_size<SVE_WORDS_IN_VECTOR>> const&
         simd,
     float* ptr,
     basic_simd_mask<float, simd_abi::sve_fixed_size<SVE_WORDS_IN_VECTOR>> const&
         mask,
-    FlagType) {
+    simd_flags<Flags...> = simd_flag_default) {
   svst1(static_cast<vls_bool_t>(mask), ptr, static_cast<vls_float32_t>(simd));
 }
 
-template <typename FlagType>
+template <typename... Flags>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_partial_store(
     basic_simd<float, simd_abi::sve_fixed_size<SVE_WORDS_IN_VECTOR>> const&
         simd,
     float* ptr,
     basic_simd_mask<float, simd_abi::sve_fixed_size<SVE_WORDS_IN_VECTOR>> const&
         mask,
-    FlagType) {
+    simd_flags<Flags...> = simd_flag_default) {
   svst1(static_cast<vls_bool_t>(mask), ptr, static_cast<vls_float32_t>(simd));
 }
 
@@ -1284,59 +1288,90 @@ class basic_simd<std::int32_t, simd_abi::sve_fixed_size<SVE_WORDS_IN_VECTOR>> {
   // NOLINTNEXTLINE(bugprone-forwarding-reference-overload)
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit basic_simd(
       G&& gen) noexcept {
-    // TODO: use set-lane instead of load
-    value_type temp[] = {
-      static_cast<value_type>(
-          gen(std::integral_constant<Impl::simd_size_t, 0>())),
-      static_cast<value_type>(
-          gen(std::integral_constant<Impl::simd_size_t, 1>())),
-      static_cast<value_type>(
-          gen(std::integral_constant<Impl::simd_size_t, 2>())),
-      static_cast<value_type>(
-          gen(std::integral_constant<Impl::simd_size_t, 3>()))
-#if SVE_WORDS_IN_VECTOR > 4
-          ,
-      static_cast<value_type>(
-          gen(std::integral_constant<Impl::simd_size_t, 4>())),
-      static_cast<value_type>(
-          gen(std::integral_constant<Impl::simd_size_t, 5>())),
-      static_cast<value_type>(
-          gen(std::integral_constant<Impl::simd_size_t, 6>())),
-      static_cast<value_type>(
-          gen(std::integral_constant<Impl::simd_size_t, 7>()))
-#if SVE_WORDS_IN_VECTOR > 8
-          ,
-      static_cast<value_type>(
-          gen(std::integral_constant<Impl::simd_size_t, 8>())),
-      static_cast<value_type>(
-          gen(std::integral_constant<Impl::simd_size_t, 9>())),
-      static_cast<value_type>(
-          gen(std::integral_constant<Impl::simd_size_t, 10>())),
-      static_cast<value_type>(
-          gen(std::integral_constant<Impl::simd_size_t, 11>())),
-      static_cast<value_type>(
-          gen(std::integral_constant<Impl::simd_size_t, 12>())),
-      static_cast<value_type>(
-          gen(std::integral_constant<Impl::simd_size_t, 13>())),
-      static_cast<value_type>(
-          gen(std::integral_constant<Impl::simd_size_t, 14>())),
-      static_cast<value_type>(
-          gen(std::integral_constant<Impl::simd_size_t, 15>()))
-#endif
+#if SVE_WORDS_IN_VECTOR == 4
+    m_value =
+        svdupq_s32(static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 0>())),
+                   static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 1>())),
+                   static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 2>())),
+                   static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 3>())));
+#elif SVE_WORDS_IN_VECTOR == 8
+    implementation_type b0246 =
+        svdupq_s32(static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 0>())),
+                   static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 2>())),
+                   static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 4>())),
+                   static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 6>())));
+    implementation_type b1357 =
+        svdupq_s32(static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 1>())),
+                   static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 3>())),
+                   static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 5>())),
+                   static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 7>())));
+    m_value = svzip1_s32(b0246, b1357);
+#elif SVE_WORDS_IN_VECTOR == 16
+    implementation_type b048c =
+        svdupq_s32(static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 0>())),
+                   static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 4>())),
+                   static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 8>())),
+                   static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 12>())));
+    implementation_type b26ae =
+        svdupq_s32(static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 2>())),
+                   static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 6>())),
+                   static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 10>())),
+                   static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 14>())));
+    implementation_type b159d =
+        svdupq_s32(static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 1>())),
+                   static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 5>())),
+                   static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 9>())),
+                   static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 13>())));
+    implementation_type b37bf =
+        svdupq_s32(static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 3>())),
+                   static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 7>())),
+                   static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 11>())),
+                   static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 15>())));
+    implementation_type b02468ace = svzip1_s32(b048c, b26ae);
+    implementation_type b13579bdf = svzip1_s32(b159d, b37bf);
+    m_value                       = svzip1_s32(b02468ace, b13579bdf);
+#else
+#error "Not implemented: SVE_WORDS_IN_VECTOR > 16"
 #endif
-    };
-
-    m_value = svld1(svptrue_b32(), temp);
   }
 
-  template <typename FlagType>
+  template <typename... Flags>
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit basic_simd(
-      value_type const* ptr, FlagType) noexcept {
+      value_type const* ptr, simd_flags<Flags...> = {}) noexcept {
     m_value = svld1(svptrue_b32(), ptr);
   }
-  template <typename FlagType>
+  template <typename... Flags>
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit basic_simd(
-      const value_type* ptr, mask_type const& mask, FlagType) noexcept {
+      const value_type* ptr, mask_type const& mask,
+      simd_flags<Flags...> = {}) noexcept {
     m_value = svld1(static_cast<vls_bool_t>(mask), ptr);
   }
 
@@ -1345,29 +1380,6 @@ class basic_simd<std::int32_t, simd_abi::sve_fixed_size<SVE_WORDS_IN_VECTOR>> {
     return svlastb(Impl::get_pred<32>(i), m_value);
   }
 
-#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_load() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_from(value_type const* ptr,
-                                                       element_aligned_tag) {
-    m_value = svld1(svptrue_b32(), ptr);
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_load() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_from(value_type const* ptr,
-                                                       vector_aligned_tag) {
-    m_value = svld1(svptrue_b32(), ptr);
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_store() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_to(
-      value_type* ptr, element_aligned_tag) const {
-    svst1(svptrue_b32(), ptr, m_value);
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_store() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_to(value_type* ptr,
-                                                     vector_aligned_tag) const {
-    svst1(svptrue_b32(), ptr, m_value);
-  }
-#endif
-
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit
   operator vls_int32_t() const noexcept {
     return m_value;
@@ -1686,33 +1698,33 @@ simd_partial_load(
                                                                    flag);
 }
 
-template <typename FlagType>
+template <typename... Flags>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_unchecked_store(
     basic_simd<std::int32_t,
                simd_abi::sve_fixed_size<SVE_WORDS_IN_VECTOR>> const& simd,
-    std::int32_t* ptr, [[maybe_unused]] FlagType flag = simd_flag_default) {
+    std::int32_t* ptr, simd_flags<Flags...> = simd_flag_default) {
   svst1(svptrue_b32(), ptr, static_cast<vls_int32_t>(simd));
 }
 
-template <typename FlagType>
+template <typename... Flags>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_unchecked_store(
     basic_simd<std::int32_t,
                simd_abi::sve_fixed_size<SVE_WORDS_IN_VECTOR>> const& simd,
     std::int32_t* ptr,
     basic_simd_mask<std::int32_t,
                     simd_abi::sve_fixed_size<SVE_WORDS_IN_VECTOR>> const& mask,
-    FlagType) {
+    simd_flags<Flags...> = simd_flag_default) {
   svst1(static_cast<vls_bool_t>(mask), ptr, static_cast<vls_int32_t>(simd));
 }
 
-template <typename FlagType>
+template <typename... Flags>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_partial_store(
     basic_simd<std::int32_t,
                simd_abi::sve_fixed_size<SVE_WORDS_IN_VECTOR>> const& simd,
     std::int32_t* ptr,
     basic_simd_mask<std::int32_t,
                     simd_abi::sve_fixed_size<SVE_WORDS_IN_VECTOR>> const& mask,
-    FlagType) {
+    simd_flags<Flags...> = simd_flag_default) {
   svst1(static_cast<vls_bool_t>(mask), ptr, static_cast<vls_int32_t>(simd));
 }
 
@@ -1774,59 +1786,90 @@ class basic_simd<std::uint32_t, simd_abi::sve_fixed_size<SVE_WORDS_IN_VECTOR>> {
   // NOLINTNEXTLINE(bugprone-forwarding-reference-overload)
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit basic_simd(
       G&& gen) noexcept {
-    // TODO: use set-lane instead of load
-    value_type temp[] = {
-      static_cast<value_type>(
-          gen(std::integral_constant<Impl::simd_size_t, 0>())),
-      static_cast<value_type>(
-          gen(std::integral_constant<Impl::simd_size_t, 1>())),
-      static_cast<value_type>(
-          gen(std::integral_constant<Impl::simd_size_t, 2>())),
-      static_cast<value_type>(
-          gen(std::integral_constant<Impl::simd_size_t, 3>()))
-#if SVE_WORDS_IN_VECTOR > 4
-          ,
-      static_cast<value_type>(
-          gen(std::integral_constant<Impl::simd_size_t, 4>())),
-      static_cast<value_type>(
-          gen(std::integral_constant<Impl::simd_size_t, 5>())),
-      static_cast<value_type>(
-          gen(std::integral_constant<Impl::simd_size_t, 6>())),
-      static_cast<value_type>(
-          gen(std::integral_constant<Impl::simd_size_t, 7>()))
-#if SVE_WORDS_IN_VECTOR > 8
-          ,
-      static_cast<value_type>(
-          gen(std::integral_constant<Impl::simd_size_t, 8>())),
-      static_cast<value_type>(
-          gen(std::integral_constant<Impl::simd_size_t, 9>())),
-      static_cast<value_type>(
-          gen(std::integral_constant<Impl::simd_size_t, 10>())),
-      static_cast<value_type>(
-          gen(std::integral_constant<Impl::simd_size_t, 11>())),
-      static_cast<value_type>(
-          gen(std::integral_constant<Impl::simd_size_t, 12>())),
-      static_cast<value_type>(
-          gen(std::integral_constant<Impl::simd_size_t, 13>())),
-      static_cast<value_type>(
-          gen(std::integral_constant<Impl::simd_size_t, 14>())),
-      static_cast<value_type>(
-          gen(std::integral_constant<Impl::simd_size_t, 15>()))
-#endif
+#if SVE_WORDS_IN_VECTOR == 4
+    m_value =
+        svdupq_u32(static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 0>())),
+                   static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 1>())),
+                   static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 2>())),
+                   static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 3>())));
+#elif SVE_WORDS_IN_VECTOR == 8
+    implementation_type b0246 =
+        svdupq_u32(static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 0>())),
+                   static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 2>())),
+                   static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 4>())),
+                   static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 6>())));
+    implementation_type b1357 =
+        svdupq_u32(static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 1>())),
+                   static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 3>())),
+                   static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 5>())),
+                   static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 7>())));
+    m_value = svzip1_u32(b0246, b1357);
+#elif SVE_WORDS_IN_VECTOR == 16
+    implementation_type b048c =
+        svdupq_u32(static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 0>())),
+                   static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 4>())),
+                   static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 8>())),
+                   static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 12>())));
+    implementation_type b26ae =
+        svdupq_u32(static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 2>())),
+                   static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 6>())),
+                   static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 10>())),
+                   static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 14>())));
+    implementation_type b159d =
+        svdupq_u32(static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 1>())),
+                   static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 5>())),
+                   static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 9>())),
+                   static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 13>())));
+    implementation_type b37bf =
+        svdupq_u32(static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 3>())),
+                   static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 7>())),
+                   static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 11>())),
+                   static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 15>())));
+    implementation_type b02468ace = svzip1_u32(b048c, b26ae);
+    implementation_type b13579bdf = svzip1_u32(b159d, b37bf);
+    m_value                       = svzip1_u32(b02468ace, b13579bdf);
+#else
+#error "Not implemented: SVE_WORDS_IN_VECTOR > 16"
 #endif
-    };
-
-    m_value = svld1(svptrue_b32(), temp);
   }
 
-  template <typename FlagType>
+  template <typename... Flags>
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit basic_simd(
-      value_type const* ptr, FlagType) noexcept {
+      value_type const* ptr, simd_flags<Flags...> = {}) noexcept {
     m_value = svld1(svptrue_b32(), ptr);
   }
-  template <typename FlagType>
+  template <typename... Flags>
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit basic_simd(
-      const value_type* ptr, mask_type const& mask, FlagType) noexcept {
+      const value_type* ptr, mask_type const& mask,
+      simd_flags<Flags...> = {}) noexcept {
     m_value = svld1(static_cast<vls_bool_t>(mask), ptr);
   }
 
@@ -1835,29 +1878,6 @@ class basic_simd<std::uint32_t, simd_abi::sve_fixed_size<SVE_WORDS_IN_VECTOR>> {
     return svlastb(Impl::get_pred<32>(i), m_value);
   }
 
-#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_load() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_from(value_type const* ptr,
-                                                       element_aligned_tag) {
-    m_value = svld1(svptrue_b32(), ptr);
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_load() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_from(value_type const* ptr,
-                                                       vector_aligned_tag) {
-    m_value = svld1(svptrue_b32(), ptr);
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_store() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_to(
-      value_type* ptr, element_aligned_tag) const {
-    svst1(svptrue_b32(), ptr, m_value);
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_store() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_to(value_type* ptr,
-                                                     vector_aligned_tag) const {
-    svst1(svptrue_b32(), ptr, m_value);
-  }
-#endif
-
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit
   operator vls_uint32_t() const noexcept {
     return m_value;
@@ -2165,33 +2185,33 @@ simd_partial_load(
                                                                    flag);
 }
 
-template <typename FlagType>
+template <typename... Flags>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_unchecked_store(
     basic_simd<std::uint32_t,
                simd_abi::sve_fixed_size<SVE_WORDS_IN_VECTOR>> const& simd,
-    std::uint32_t* ptr, [[maybe_unused]] FlagType flag = simd_flag_default) {
+    std::uint32_t* ptr, simd_flags<Flags...> = simd_flag_default) {
   svst1(svptrue_b32(), ptr, static_cast<vls_uint32_t>(simd));
 }
 
-template <typename FlagType>
+template <typename... Flags>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_unchecked_store(
     basic_simd<std::uint32_t,
                simd_abi::sve_fixed_size<SVE_WORDS_IN_VECTOR>> const& simd,
     std::uint32_t* ptr,
     basic_simd_mask<std::uint32_t,
                     simd_abi::sve_fixed_size<SVE_WORDS_IN_VECTOR>> const& mask,
-    FlagType) {
+    simd_flags<Flags...> = simd_flag_default) {
   svst1(static_cast<vls_bool_t>(mask), ptr, static_cast<vls_uint32_t>(simd));
 }
 
-template <typename FlagType>
+template <typename... Flags>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_partial_store(
     basic_simd<std::uint32_t,
                simd_abi::sve_fixed_size<SVE_WORDS_IN_VECTOR>> const& simd,
     std::uint32_t* ptr,
     basic_simd_mask<std::uint32_t,
                     simd_abi::sve_fixed_size<SVE_WORDS_IN_VECTOR>> const& mask,
-    FlagType) {
+    simd_flags<Flags...> = simd_flag_default) {
   svst1(static_cast<vls_bool_t>(mask), ptr, static_cast<vls_uint32_t>(simd));
 }
 
@@ -2254,43 +2274,62 @@ class basic_simd<std::int64_t,
   // NOLINTNEXTLINE(bugprone-forwarding-reference-overload)
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit basic_simd(
       G&& gen) noexcept {
-    // TODO: use set-lane instead of load
-    value_type temp[] = {
-      static_cast<value_type>(
-          gen(std::integral_constant<Impl::simd_size_t, 0>())),
-      static_cast<value_type>(
-          gen(std::integral_constant<Impl::simd_size_t, 1>()))
-#if SVE_DOUBLES_IN_VECTOR > 2
-          ,
-      static_cast<value_type>(
-          gen(std::integral_constant<Impl::simd_size_t, 2>())),
-      static_cast<value_type>(
-          gen(std::integral_constant<Impl::simd_size_t, 3>()))
-#if SVE_DOUBLES_IN_VECTOR > 4
-          ,
-      static_cast<value_type>(
-          gen(std::integral_constant<Impl::simd_size_t, 4>())),
-      static_cast<value_type>(
-          gen(std::integral_constant<Impl::simd_size_t, 5>())),
-      static_cast<value_type>(
-          gen(std::integral_constant<Impl::simd_size_t, 6>())),
-      static_cast<value_type>(
-          gen(std::integral_constant<Impl::simd_size_t, 7>()))
-#endif
+#if SVE_DOUBLES_IN_VECTOR == 2
+    m_value =
+        svdupq_s64(static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 0>())),
+                   static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 1>())));
+#elif SVE_DOUBLES_IN_VECTOR == 4
+    implementation_type b02 =
+        svdupq_s64(static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 0>())),
+                   static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 2>())));
+    implementation_type b13 =
+        svdupq_s64(static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 1>())),
+                   static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 3>())));
+    m_value = svzip1_s64(b02, b13);
+#elif SVE_DOUBLES_IN_VECTOR == 8
+    implementation_type b04 =
+        svdupq_s64(static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 0>())),
+                   static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 4>())));
+    implementation_type b26 =
+        svdupq_s64(static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 2>())),
+                   static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 6>())));
+    implementation_type b15 =
+        svdupq_s64(static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 1>())),
+                   static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 5>())));
+    implementation_type b37 =
+        svdupq_s64(static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 3>())),
+                   static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 7>())));
+    implementation_type b0246 = svzip1_s64(b04, b26);
+    implementation_type b1357 = svzip1_s64(b15, b37);
+    m_value                   = svzip1_s64(b0246, b1357);
+#else
+#error "Not implemented: SVE_DOUBLES_IN_VECTOR > 8"
 #endif
-    };
-
-    m_value = svld1(svptrue_b64(), temp);
   }
 
-  template <typename FlagType>
+  template <typename... Flags>
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit basic_simd(
-      value_type const* ptr, FlagType) noexcept {
+      value_type const* ptr, simd_flags<Flags...> = {}) noexcept {
     m_value = svld1(svptrue_b64(), ptr);
   }
-  template <typename FlagType>
+  template <typename... Flags>
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit basic_simd(
-      const value_type* ptr, mask_type const& mask, FlagType) noexcept {
+      const value_type* ptr, mask_type const& mask,
+      simd_flags<Flags...> = {}) noexcept {
     m_value = svld1(static_cast<vls_bool_t>(mask), ptr);
   }
 
@@ -2299,29 +2338,6 @@ class basic_simd<std::int64_t,
     return svlastb(Impl::get_pred<64>(i), m_value);
   }
 
-#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_load() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_from(value_type const* ptr,
-                                                       element_aligned_tag) {
-    m_value = svld1(svptrue_b64(), ptr);
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_load() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_from(value_type const* ptr,
-                                                       vector_aligned_tag) {
-    m_value = svld1(svptrue_b64(), ptr);
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_store() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_to(
-      value_type* ptr, element_aligned_tag) const {
-    svst1(svptrue_b64(), ptr, m_value);
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_store() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_to(value_type* ptr,
-                                                     vector_aligned_tag) const {
-    svst1(svptrue_b64(), ptr, m_value);
-  }
-#endif
-
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit
   operator vls_int64_t() const noexcept {
     return m_value;
@@ -2648,15 +2664,15 @@ KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
                                                                      flag);
 }
 
-template <typename FlagType>
+template <typename... Flags>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_unchecked_store(
     basic_simd<std::int64_t,
                simd_abi::sve_fixed_size<SVE_DOUBLES_IN_VECTOR>> const& simd,
-    std::int64_t* ptr, [[maybe_unused]] FlagType flag = simd_flag_default) {
+    std::int64_t* ptr, simd_flags<Flags...> = simd_flag_default) {
   svst1(svptrue_b32(), ptr, static_cast<vls_int64_t>(simd));
 }
 
-template <typename FlagType>
+template <typename... Flags>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_unchecked_store(
     basic_simd<std::int64_t,
                simd_abi::sve_fixed_size<SVE_DOUBLES_IN_VECTOR>> const& simd,
@@ -2664,11 +2680,11 @@ KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_unchecked_store(
     basic_simd_mask<std::int64_t,
                     simd_abi::sve_fixed_size<SVE_DOUBLES_IN_VECTOR>> const&
         mask,
-    FlagType) {
+    simd_flags<Flags...> = simd_flag_default) {
   svst1(static_cast<vls_bool_t>(mask), ptr, static_cast<vls_int64_t>(simd));
 }
 
-template <typename FlagType>
+template <typename... Flags>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_partial_store(
     basic_simd<std::int64_t,
                simd_abi::sve_fixed_size<SVE_DOUBLES_IN_VECTOR>> const& simd,
@@ -2676,7 +2692,7 @@ KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_partial_store(
     basic_simd_mask<std::int64_t,
                     simd_abi::sve_fixed_size<SVE_DOUBLES_IN_VECTOR>> const&
         mask,
-    FlagType) {
+    simd_flags<Flags...> = simd_flag_default) {
   svst1(static_cast<vls_bool_t>(mask), ptr, static_cast<vls_int64_t>(simd));
 }
 
@@ -2741,43 +2757,62 @@ class basic_simd<std::uint64_t,
   // NOLINTNEXTLINE(bugprone-forwarding-reference-overload)
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit basic_simd(
       G&& gen) noexcept {
-    // TODO: use set-lane instead of load
-    value_type temp[] = {
-      static_cast<value_type>(
-          gen(std::integral_constant<Impl::simd_size_t, 0>())),
-      static_cast<value_type>(
-          gen(std::integral_constant<Impl::simd_size_t, 1>()))
-#if SVE_DOUBLES_IN_VECTOR > 2
-          ,
-      static_cast<value_type>(
-          gen(std::integral_constant<Impl::simd_size_t, 2>())),
-      static_cast<value_type>(
-          gen(std::integral_constant<Impl::simd_size_t, 3>()))
-#if SVE_DOUBLES_IN_VECTOR > 4
-          ,
-      static_cast<value_type>(
-          gen(std::integral_constant<Impl::simd_size_t, 4>())),
-      static_cast<value_type>(
-          gen(std::integral_constant<Impl::simd_size_t, 5>())),
-      static_cast<value_type>(
-          gen(std::integral_constant<Impl::simd_size_t, 6>())),
-      static_cast<value_type>(
-          gen(std::integral_constant<Impl::simd_size_t, 7>()))
-#endif
+#if SVE_DOUBLES_IN_VECTOR == 2
+    m_value =
+        svdupq_u64(static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 0>())),
+                   static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 1>())));
+#elif SVE_DOUBLES_IN_VECTOR == 4
+    implementation_type b02 =
+        svdupq_u64(static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 0>())),
+                   static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 2>())));
+    implementation_type b13 =
+        svdupq_u64(static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 1>())),
+                   static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 3>())));
+    m_value = svzip1_u64(b02, b13);
+#elif SVE_DOUBLES_IN_VECTOR == 8
+    implementation_type b04 =
+        svdupq_u64(static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 0>())),
+                   static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 4>())));
+    implementation_type b26 =
+        svdupq_u64(static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 2>())),
+                   static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 6>())));
+    implementation_type b15 =
+        svdupq_u64(static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 1>())),
+                   static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 5>())));
+    implementation_type b37 =
+        svdupq_u64(static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 3>())),
+                   static_cast<value_type>(
+                       gen(std::integral_constant<Impl::simd_size_t, 7>())));
+    implementation_type b0246 = svzip1_u64(b04, b26);
+    implementation_type b1357 = svzip1_u64(b15, b37);
+    m_value                   = svzip1_u64(b0246, b1357);
+#else
+#error "Not implemented: SVE_DOUBLES_IN_VECTOR > 8"
 #endif
-    };
-
-    m_value = svld1(svptrue_b64(), temp);
   }
 
-  template <typename FlagType>
+  template <typename... Flags>
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit basic_simd(
-      value_type const* ptr, FlagType) noexcept {
+      value_type const* ptr, simd_flags<Flags...> = {}) noexcept {
     m_value = svld1(svptrue_b64(), ptr);
   }
-  template <typename FlagType>
+  template <typename... Flags>
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit basic_simd(
-      const value_type* ptr, mask_type const& mask, FlagType) noexcept {
+      const value_type* ptr, mask_type const& mask,
+      simd_flags<Flags...> = {}) noexcept {
     m_value = svld1(static_cast<vls_bool_t>(mask), ptr);
   }
 
@@ -2786,29 +2821,6 @@ class basic_simd<std::uint64_t,
     return svlastb(Impl::get_pred<64>(i), m_value);
   }
 
-#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_load() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_from(value_type const* ptr,
-                                                       element_aligned_tag) {
-    m_value = svld1(svptrue_b64(), ptr);
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_load() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_from(value_type const* ptr,
-                                                       vector_aligned_tag) {
-    m_value = svld1(svptrue_b64(), ptr);
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_store() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_to(
-      value_type* ptr, element_aligned_tag) const {
-    svst1(svptrue_b64(), ptr, m_value);
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_store() instead")
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_to(value_type* ptr,
-                                                     vector_aligned_tag) const {
-    svst1(svptrue_b64(), ptr, m_value);
-  }
-#endif
-
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit
   operator vls_uint64_t() const noexcept {
     return m_value;
@@ -3133,15 +3145,15 @@ KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
                                                                      flag);
 }
 
-template <typename FlagType>
+template <typename... Flags>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_unchecked_store(
     basic_simd<std::uint64_t,
                simd_abi::sve_fixed_size<SVE_DOUBLES_IN_VECTOR>> const& simd,
-    std::uint64_t* ptr, [[maybe_unused]] FlagType flag = simd_flag_default) {
+    std::uint64_t* ptr, simd_flags<Flags...> = simd_flag_default) {
   svst1(svptrue_b32(), ptr, static_cast<vls_uint64_t>(simd));
 }
 
-template <typename FlagType>
+template <typename... Flags>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_unchecked_store(
     basic_simd<std::uint64_t,
                simd_abi::sve_fixed_size<SVE_DOUBLES_IN_VECTOR>> const& simd,
@@ -3149,11 +3161,11 @@ KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_unchecked_store(
     basic_simd_mask<std::uint64_t,
                     simd_abi::sve_fixed_size<SVE_DOUBLES_IN_VECTOR>> const&
         mask,
-    FlagType) {
+    simd_flags<Flags...> = simd_flag_default) {
   svst1(static_cast<vls_bool_t>(mask), ptr, static_cast<vls_uint64_t>(simd));
 }
 
-template <typename FlagType>
+template <typename... Flags>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_partial_store(
     basic_simd<std::uint64_t,
                simd_abi::sve_fixed_size<SVE_DOUBLES_IN_VECTOR>> const& simd,
@@ -3161,7 +3173,7 @@ KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_partial_store(
     basic_simd_mask<std::uint64_t,
                     simd_abi::sve_fixed_size<SVE_DOUBLES_IN_VECTOR>> const&
         mask,
-    FlagType) {
+    simd_flags<Flags...> = simd_flag_default) {
   svst1(static_cast<vls_bool_t>(mask), ptr, static_cast<vls_uint64_t>(simd));
 }
 
@@ -3245,15 +3257,16 @@ class basic_simd<std::int32_t, simd_abi::sve_fixed_size<SVE_DOUBLES_IN_VECTOR>>
       G&& gen) noexcept
       : base_type(gen) {}
 
-  template <typename FlagType>
+  template <typename... Flags>
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit basic_simd(
-      value_type const* ptr, FlagType) noexcept
-      : base_type(ptr, FlagType{}) {}
+      value_type const* ptr, simd_flags<Flags...> flags = {}) noexcept
+      : base_type(ptr, flags) {}
 
-  template <typename FlagType>
+  template <typename... Flags>
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit basic_simd(
-      const value_type* ptr, mask_type const& mask, FlagType) noexcept
-      : base_type(ptr, mask, FlagType{}) {}
+      const value_type* ptr, mask_type const& mask,
+      simd_flags<Flags...> flags = {}) noexcept
+      : base_type(ptr, mask, flags) {}
 
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION explicit basic_simd(
       basic_simd<std::uint64_t, abi_type> const& other) noexcept
@@ -3486,18 +3499,18 @@ KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
                                                                      flag);
 }
 
-template <typename FlagType>
+template <typename... Flags>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_unchecked_store(
     basic_simd<std::int32_t,
                simd_abi::sve_fixed_size<SVE_DOUBLES_IN_VECTOR>> const& simd,
-    std::int32_t* ptr, [[maybe_unused]] FlagType flag = simd_flag_default) {
+    std::int32_t* ptr, simd_flags<Flags...> flag = simd_flag_default) {
   simd_unchecked_store<std::int32_t,
                        simd_abi::sve_fixed_size<SVE_DOUBLES_IN_VECTOR>>(
       simd, ptr, flag);
 }
 
 // FIXME should be converted to use sve mask
-template <typename FlagType>
+template <typename... Flags>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_unchecked_store(
     basic_simd<std::int32_t,
                simd_abi::sve_fixed_size<SVE_DOUBLES_IN_VECTOR>> const& simd,
@@ -3505,17 +3518,17 @@ KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_unchecked_store(
     basic_simd_mask<std::int32_t,
                     simd_abi::neon_fixed_size<SVE_DOUBLES_IN_VECTOR>> const&
         mask,
-    FlagType) {
+    simd_flags<Flags...> flag = simd_flag_default) {
   basic_simd_mask<std::int32_t,
                   simd_abi::neon_fixed_size<SVE_DOUBLES_IN_VECTOR>>
       nmask([=](Impl::simd_size_t i) { return mask[i]; });
   simd_unchecked_store<std::int32_t,
                        simd_abi::sve_fixed_size<SVE_DOUBLES_IN_VECTOR>>(
-      simd, ptr, nmask, FlagType{});
+      simd, ptr, nmask, flag);
 }
 
 // FIXME should be converted to use sve mask
-template <typename FlagType>
+template <typename... Flags>
 KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_partial_store(
     basic_simd<std::int32_t,
                simd_abi::sve_fixed_size<SVE_DOUBLES_IN_VECTOR>> const& simd,
@@ -3523,13 +3536,13 @@ KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void simd_partial_store(
     basic_simd_mask<std::int32_t,
                     simd_abi::neon_fixed_size<SVE_DOUBLES_IN_VECTOR>> const&
         mask,
-    FlagType) {
+    simd_flags<Flags...> flag = simd_flag_default) {
   basic_simd_mask<std::int32_t,
                   simd_abi::neon_fixed_size<SVE_DOUBLES_IN_VECTOR>>
       nmask([=](Impl::simd_size_t i) { return mask[i]; });
   simd_partial_store<std::int32_t,
                      simd_abi::sve_fixed_size<SVE_DOUBLES_IN_VECTOR>>(
-      simd, ptr, nmask, FlagType{});
+      simd, ptr, nmask, flag);
 }
 
 // FIXME should be converted to use sve mask
@@ -3553,7 +3566,7 @@ KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_UNCHECKED_GATHER_FROM(
           basic_simd<std::int64_t,
                      simd_abi::sve_fixed_size<SVE_DOUBLES_IN_VECTOR>>{indices});
       return V(static_cast<vls_float64_t>(
-          svld1_gather_index(svptrue_b64(), std::ranges::data(in), idx)));
+          svld1_gather_index(svptrue_b64(), Impl::Ranges::data(in), idx)));
     })
 
 KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_UNCHECKED_GATHER_FROM_WITH_MASK(
@@ -3562,7 +3575,7 @@ KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_UNCHECKED_GATHER_FROM_WITH_MASK(
           basic_simd<std::int64_t,
                      simd_abi::sve_fixed_size<SVE_DOUBLES_IN_VECTOR>>{indices});
       return V(static_cast<vls_float64_t>(svld1_gather_index(
-          static_cast<vls_bool_t>(mask), std::ranges::data(in), idx)));
+          static_cast<vls_bool_t>(mask), Impl::Ranges::data(in), idx)));
     })
 
 KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_PARTIAL_GATHER_FROM(
@@ -3578,7 +3591,7 @@ KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_UNCHECKED_SCATTER_TO(
       vls_int64_t idx = static_cast<vls_int64_t>(
           basic_simd<std::int64_t,
                      simd_abi::sve_fixed_size<SVE_DOUBLES_IN_VECTOR>>{indices});
-      svst1_scatter_index(svptrue_b64(), std::ranges::data(out), idx,
+      svst1_scatter_index(svptrue_b64(), Impl::Ranges::data(out), idx,
                           static_cast<vls_float64_t>(v));
     })
 
@@ -3587,8 +3600,9 @@ KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_UNCHECKED_SCATTER_TO_WITH_MASK(
       vls_int64_t idx = static_cast<vls_int64_t>(
           basic_simd<std::int64_t,
                      simd_abi::sve_fixed_size<SVE_DOUBLES_IN_VECTOR>>{indices});
-      svst1_scatter_index(static_cast<vls_bool_t>(mask), std::ranges::data(out),
-                          idx, static_cast<vls_float64_t>(v));
+      svst1_scatter_index(static_cast<vls_bool_t>(mask),
+                          Impl::Ranges::data(out), idx,
+                          static_cast<vls_float64_t>(v));
     })
 
 KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_PARTIAL_SCATTER_TO(
@@ -3605,7 +3619,7 @@ KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_UNCHECKED_GATHER_FROM(
           basic_simd<std::int32_t,
                      simd_abi::sve_fixed_size<SVE_WORDS_IN_VECTOR>>{indices});
       return V(static_cast<vls_float32_t>(
-          svld1_gather_index(svptrue_b32(), std::ranges::data(in), idx)));
+          svld1_gather_index(svptrue_b32(), Impl::Ranges::data(in), idx)));
     })
 
 KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_UNCHECKED_GATHER_FROM_WITH_MASK(
@@ -3614,7 +3628,7 @@ KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_UNCHECKED_GATHER_FROM_WITH_MASK(
           basic_simd<std::int32_t,
                      simd_abi::sve_fixed_size<SVE_WORDS_IN_VECTOR>>{indices});
       return V(static_cast<vls_float32_t>(svld1_gather_index(
-          static_cast<vls_bool_t>(mask), std::ranges::data(in), idx)));
+          static_cast<vls_bool_t>(mask), Impl::Ranges::data(in), idx)));
     })
 
 KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_PARTIAL_GATHER_FROM(
@@ -3630,7 +3644,7 @@ KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_UNCHECKED_SCATTER_TO(
       vls_int32_t idx = static_cast<vls_int32_t>(
           basic_simd<std::int32_t,
                      simd_abi::sve_fixed_size<SVE_WORDS_IN_VECTOR>>{indices});
-      svst1_scatter_index(svptrue_b32(), std::ranges::data(out), idx,
+      svst1_scatter_index(svptrue_b32(), Impl::Ranges::data(out), idx,
                           static_cast<vls_float32_t>(v));
     })
 
@@ -3639,8 +3653,9 @@ KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_UNCHECKED_SCATTER_TO_WITH_MASK(
       vls_int32_t idx = static_cast<vls_int32_t>(
           basic_simd<std::int32_t,
                      simd_abi::sve_fixed_size<SVE_WORDS_IN_VECTOR>>{indices});
-      svst1_scatter_index(static_cast<vls_bool_t>(mask), std::ranges::data(out),
-                          idx, static_cast<vls_float32_t>(v));
+      svst1_scatter_index(static_cast<vls_bool_t>(mask),
+                          Impl::Ranges::data(out), idx,
+                          static_cast<vls_float32_t>(v));
     })
 
 KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_PARTIAL_SCATTER_TO(
@@ -3657,7 +3672,7 @@ KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_UNCHECKED_GATHER_FROM(
           basic_simd<std::int32_t,
                      simd_abi::sve_fixed_size<SVE_WORDS_IN_VECTOR>>{indices});
       return V(static_cast<vls_int32_t>(
-          svld1_gather_index(svptrue_b32(), std::ranges::data(in), idx)));
+          svld1_gather_index(svptrue_b32(), Impl::Ranges::data(in), idx)));
     })
 
 KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_UNCHECKED_GATHER_FROM_WITH_MASK(
@@ -3666,7 +3681,7 @@ KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_UNCHECKED_GATHER_FROM_WITH_MASK(
           basic_simd<std::int32_t,
                      simd_abi::sve_fixed_size<SVE_WORDS_IN_VECTOR>>{indices});
       return V(static_cast<vls_int32_t>(svld1_gather_index(
-          static_cast<vls_bool_t>(mask), std::ranges::data(in), idx)));
+          static_cast<vls_bool_t>(mask), Impl::Ranges::data(in), idx)));
     })
 
 KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_PARTIAL_GATHER_FROM(
@@ -3682,7 +3697,7 @@ KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_UNCHECKED_SCATTER_TO(
       vls_int32_t idx = static_cast<vls_int32_t>(
           basic_simd<std::int32_t,
                      simd_abi::sve_fixed_size<SVE_WORDS_IN_VECTOR>>{indices});
-      svst1_scatter_index(svptrue_b32(), std::ranges::data(out), idx,
+      svst1_scatter_index(svptrue_b32(), Impl::Ranges::data(out), idx,
                           static_cast<vls_int32_t>(v));
     })
 
@@ -3691,8 +3706,9 @@ KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_UNCHECKED_SCATTER_TO_WITH_MASK(
       vls_int32_t idx = static_cast<vls_int32_t>(
           basic_simd<std::int32_t,
                      simd_abi::sve_fixed_size<SVE_WORDS_IN_VECTOR>>{indices});
-      svst1_scatter_index(static_cast<vls_bool_t>(mask), std::ranges::data(out),
-                          idx, static_cast<vls_int32_t>(v));
+      svst1_scatter_index(static_cast<vls_bool_t>(mask),
+                          Impl::Ranges::data(out), idx,
+                          static_cast<vls_int32_t>(v));
     })
 
 KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_PARTIAL_SCATTER_TO(
@@ -3709,7 +3725,7 @@ KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_UNCHECKED_GATHER_FROM(
           basic_simd<std::int32_t,
                      simd_abi::sve_fixed_size<SVE_WORDS_IN_VECTOR>>{indices});
       return V(static_cast<vls_uint32_t>(
-          svld1_gather_index(svptrue_b32(), std::ranges::data(in), idx)));
+          svld1_gather_index(svptrue_b32(), Impl::Ranges::data(in), idx)));
     })
 
 KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_UNCHECKED_GATHER_FROM_WITH_MASK(
@@ -3718,7 +3734,7 @@ KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_UNCHECKED_GATHER_FROM_WITH_MASK(
           basic_simd<std::int32_t,
                      simd_abi::sve_fixed_size<SVE_WORDS_IN_VECTOR>>{indices});
       return V(static_cast<vls_uint32_t>(svld1_gather_index(
-          static_cast<vls_bool_t>(mask), std::ranges::data(in), idx)));
+          static_cast<vls_bool_t>(mask), Impl::Ranges::data(in), idx)));
     })
 
 KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_PARTIAL_GATHER_FROM(
@@ -3734,7 +3750,7 @@ KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_UNCHECKED_SCATTER_TO(
       vls_int32_t idx = static_cast<vls_int32_t>(
           basic_simd<std::int32_t,
                      simd_abi::sve_fixed_size<SVE_WORDS_IN_VECTOR>>{indices});
-      svst1_scatter_index(svptrue_b32(), std::ranges::data(out), idx,
+      svst1_scatter_index(svptrue_b32(), Impl::Ranges::data(out), idx,
                           static_cast<vls_uint32_t>(v));
     })
 
@@ -3743,8 +3759,9 @@ KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_UNCHECKED_SCATTER_TO_WITH_MASK(
       vls_int32_t idx = static_cast<vls_int32_t>(
           basic_simd<std::int32_t,
                      simd_abi::sve_fixed_size<SVE_WORDS_IN_VECTOR>>{indices});
-      svst1_scatter_index(static_cast<vls_bool_t>(mask), std::ranges::data(out),
-                          idx, static_cast<vls_uint32_t>(v));
+      svst1_scatter_index(static_cast<vls_bool_t>(mask),
+                          Impl::Ranges::data(out), idx,
+                          static_cast<vls_uint32_t>(v));
     })
 
 KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_PARTIAL_SCATTER_TO(
@@ -3761,7 +3778,7 @@ KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_UNCHECKED_GATHER_FROM(
           basic_simd<std::int64_t,
                      simd_abi::sve_fixed_size<SVE_DOUBLES_IN_VECTOR>>{indices});
       return V(static_cast<vls_int64_t>(
-          svld1_gather_index(svptrue_b64(), std::ranges::data(in), idx)));
+          svld1_gather_index(svptrue_b64(), Impl::Ranges::data(in), idx)));
     })
 
 KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_UNCHECKED_GATHER_FROM_WITH_MASK(
@@ -3770,7 +3787,7 @@ KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_UNCHECKED_GATHER_FROM_WITH_MASK(
           basic_simd<std::int64_t,
                      simd_abi::sve_fixed_size<SVE_DOUBLES_IN_VECTOR>>{indices});
       return V(static_cast<vls_int64_t>(svld1_gather_index(
-          static_cast<vls_bool_t>(mask), std::ranges::data(in), idx)));
+          static_cast<vls_bool_t>(mask), Impl::Ranges::data(in), idx)));
     })
 
 KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_PARTIAL_GATHER_FROM(
@@ -3786,7 +3803,7 @@ KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_UNCHECKED_SCATTER_TO(
       vls_int64_t idx = static_cast<vls_int64_t>(
           basic_simd<std::int64_t,
                      simd_abi::sve_fixed_size<SVE_DOUBLES_IN_VECTOR>>{indices});
-      svst1_scatter_index(svptrue_b64(), std::ranges::data(out), idx,
+      svst1_scatter_index(svptrue_b64(), Impl::Ranges::data(out), idx,
                           static_cast<vls_int64_t>(v));
     })
 
@@ -3795,8 +3812,9 @@ KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_UNCHECKED_SCATTER_TO_WITH_MASK(
       vls_int64_t idx = static_cast<vls_int64_t>(
           basic_simd<std::int64_t,
                      simd_abi::sve_fixed_size<SVE_DOUBLES_IN_VECTOR>>{indices});
-      svst1_scatter_index(static_cast<vls_bool_t>(mask), std::ranges::data(out),
-                          idx, static_cast<vls_int64_t>(v));
+      svst1_scatter_index(static_cast<vls_bool_t>(mask),
+                          Impl::Ranges::data(out), idx,
+                          static_cast<vls_int64_t>(v));
     })
 
 KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_PARTIAL_SCATTER_TO(
@@ -3813,7 +3831,7 @@ KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_UNCHECKED_GATHER_FROM(
           basic_simd<std::uint64_t,
                      simd_abi::sve_fixed_size<SVE_DOUBLES_IN_VECTOR>>{indices});
       return V(static_cast<vls_uint64_t>(
-          svld1_gather_index(svptrue_b64(), std::ranges::data(in), idx)));
+          svld1_gather_index(svptrue_b64(), Impl::Ranges::data(in), idx)));
     })
 
 KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_UNCHECKED_GATHER_FROM_WITH_MASK(
@@ -3822,7 +3840,7 @@ KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_UNCHECKED_GATHER_FROM_WITH_MASK(
           basic_simd<std::uint64_t,
                      simd_abi::sve_fixed_size<SVE_DOUBLES_IN_VECTOR>>{indices});
       return V(static_cast<vls_uint64_t>(svld1_gather_index(
-          static_cast<vls_bool_t>(mask), std::ranges::data(in), idx)));
+          static_cast<vls_bool_t>(mask), Impl::Ranges::data(in), idx)));
     })
 
 KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_PARTIAL_GATHER_FROM(
@@ -3838,7 +3856,7 @@ KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_UNCHECKED_SCATTER_TO(
       vls_uint64_t idx = static_cast<vls_uint64_t>(
           basic_simd<std::uint64_t,
                      simd_abi::sve_fixed_size<SVE_DOUBLES_IN_VECTOR>>{indices});
-      svst1_scatter_index(svptrue_b64(), std::ranges::data(out), idx,
+      svst1_scatter_index(svptrue_b64(), Impl::Ranges::data(out), idx,
                           static_cast<vls_uint64_t>(v));
     })
 
@@ -3847,8 +3865,9 @@ KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_UNCHECKED_SCATTER_TO_WITH_MASK(
       vls_uint64_t idx = static_cast<vls_uint64_t>(
           basic_simd<std::uint64_t,
                      simd_abi::sve_fixed_size<SVE_DOUBLES_IN_VECTOR>>{indices});
-      svst1_scatter_index(static_cast<vls_bool_t>(mask), std::ranges::data(out),
-                          idx, static_cast<vls_uint64_t>(v));
+      svst1_scatter_index(static_cast<vls_bool_t>(mask),
+                          Impl::Ranges::data(out), idx,
+                          static_cast<vls_uint64_t>(v));
     })
 
 KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_PARTIAL_SCATTER_TO(
@@ -3859,667 +3878,6 @@ KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_PARTIAL_SCATTER_TO_WITH_MASK(
     std::uint64_t, simd_abi::sve_fixed_size<SVE_DOUBLES_IN_VECTOR>,
     { unchecked_scatter_to<V>(v, out, mask, indices, flag); })
 
-#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4
-KOKKOS_IMPL_DISABLE_DEPRECATED_WARNINGS_PUSH()
-template <>
-class KOKKOS_DEPRECATED const_where_expression<
-    basic_simd_mask<double, simd_abi::sve_fixed_size<SVE_DOUBLES_IN_VECTOR>>,
-    basic_simd<double, simd_abi::sve_fixed_size<SVE_DOUBLES_IN_VECTOR>>> {
- public:
-  using abi_type   = simd_abi::sve_fixed_size<SVE_DOUBLES_IN_VECTOR>;
-  using value_type = basic_simd<double, abi_type>;
-  using mask_type  = basic_simd_mask<double, abi_type>;
-
- protected:
-  value_type& m_value;
-  mask_type const& m_mask;
-
- public:
-  const_where_expression(mask_type const& mask_arg, value_type const& value_arg)
-      : m_value(const_cast<value_type&>(value_arg)), m_mask(mask_arg) {}
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_to(double* mem, element_aligned_tag) const {
-    svst1(static_cast<vls_bool_t>(m_mask), mem,
-          static_cast<vls_float64_t>(m_value));
-  }
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_to(double* mem, vector_aligned_tag) const {
-    svst1(static_cast<vls_bool_t>(m_mask), mem,
-          static_cast<vls_float64_t>(m_value));
-  }
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void scatter_to(
-      double* mem,
-      basic_simd<std::int32_t,
-                 simd_abi::sve_fixed_size<SVE_DOUBLES_IN_VECTOR>> const& index)
-      const {
-    svst1_scatter_index(static_cast<vls_bool_t>(m_mask), mem, index.to_s64(),
-                        static_cast<vls_float64_t>(m_value));
-  }
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION value_type const& impl_get_value()
-      const {
-    return m_value;
-  }
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION mask_type const& impl_get_mask() const {
-    return m_mask;
-  }
-};
-
-template <>
-class KOKKOS_DEPRECATED where_expression<
-    basic_simd_mask<double, simd_abi::sve_fixed_size<SVE_DOUBLES_IN_VECTOR>>,
-    basic_simd<double, simd_abi::sve_fixed_size<SVE_DOUBLES_IN_VECTOR>>>
-    : public const_where_expression<
-          basic_simd_mask<double,
-                          simd_abi::sve_fixed_size<SVE_DOUBLES_IN_VECTOR>>,
-          basic_simd<double, simd_abi::sve_fixed_size<SVE_DOUBLES_IN_VECTOR>>> {
- public:
-  where_expression(
-      basic_simd_mask<double,
-                      simd_abi::sve_fixed_size<SVE_DOUBLES_IN_VECTOR>> const&
-          mask_arg,
-      basic_simd<double, simd_abi::sve_fixed_size<SVE_DOUBLES_IN_VECTOR>>&
-          value_arg)
-      : const_where_expression(mask_arg, value_arg) {}
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_from(double const* mem, element_aligned_tag) {
-    m_value = value_type(static_cast<vls_float64_t>(
-        svld1(static_cast<vls_bool_t>(m_mask), mem)));
-  }
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_from(double const* mem, vector_aligned_tag) {
-    m_value = value_type(static_cast<vls_float64_t>(
-        svld1(static_cast<vls_bool_t>(m_mask), mem)));
-  }
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void gather_from(
-      double const* mem,
-      basic_simd<std::int32_t,
-                 simd_abi::sve_fixed_size<SVE_DOUBLES_IN_VECTOR>> const&
-          index) {
-    // NOTE: Since SVE does not support "Gather-and-select" operation like x86
-    // (inactive elements are zero-ed instead). We must use an extra select
-    // to keep original value of inactive elements.
-    vls_float64_t tmp = svld1_gather_index(static_cast<vls_bool_t>(m_mask), mem,
-                                           index.to_s64());
-    m_value           = value_type(
-        static_cast<vls_float64_t>(svsel(static_cast<vls_bool_t>(m_mask), tmp,
-                                                   static_cast<vls_float64_t>(m_value))));
-  }
-  template <class U, std::enable_if_t<
-                         std::is_convertible_v<
-                             U, basic_simd<double, simd_abi::sve_fixed_size<
-                                                       SVE_DOUBLES_IN_VECTOR>>>,
-                         bool> = false>
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void operator=(U&& x) {
-    auto const x_as_value_type = static_cast<
-        basic_simd<double, simd_abi::sve_fixed_size<SVE_DOUBLES_IN_VECTOR>>>(
-        std::forward<U>(x));
-    m_value = static_cast<
-        basic_simd<double, simd_abi::sve_fixed_size<SVE_DOUBLES_IN_VECTOR>>>(
-        static_cast<vls_float64_t>(
-            svsel(static_cast<vls_bool_t>(m_mask),
-                  static_cast<vls_float64_t>(x_as_value_type),
-                  static_cast<vls_float64_t>(m_value))));
-  }
-};
-
-template <>
-class KOKKOS_DEPRECATED const_where_expression<
-    basic_simd_mask<float, simd_abi::sve_fixed_size<SVE_WORDS_IN_VECTOR>>,
-    basic_simd<float, simd_abi::sve_fixed_size<SVE_WORDS_IN_VECTOR>>> {
- public:
-  using abi_type   = simd_abi::sve_fixed_size<SVE_WORDS_IN_VECTOR>;
-  using value_type = basic_simd<float, abi_type>;
-  using mask_type  = basic_simd_mask<float, abi_type>;
-
- protected:
-  value_type& m_value;
-  mask_type const& m_mask;
-
- public:
-  const_where_expression(mask_type const& mask_arg, value_type const& value_arg)
-      : m_value(const_cast<value_type&>(value_arg)), m_mask(mask_arg) {}
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_to(float* mem, element_aligned_tag) const {
-    svst1(static_cast<vls_bool_t>(m_mask), mem,
-          static_cast<vls_float32_t>(m_value));
-  }
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_to(float* mem, vector_aligned_tag) const {
-    svst1(static_cast<vls_bool_t>(m_mask), mem,
-          static_cast<vls_float32_t>(m_value));
-  }
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void scatter_to(
-      float* mem,
-      basic_simd<std::int32_t,
-                 simd_abi::sve_fixed_size<SVE_WORDS_IN_VECTOR>> const& index)
-      const {
-    svst1_scatter_index(static_cast<vls_bool_t>(m_mask), mem,
-                        static_cast<vls_int32_t>(index),
-                        static_cast<vls_float32_t>(m_value));
-  }
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION value_type const& impl_get_value()
-      const {
-    return m_value;
-  }
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION mask_type const& impl_get_mask() const {
-    return m_mask;
-  }
-};
-
-template <>
-class KOKKOS_DEPRECATED where_expression<
-    basic_simd_mask<float, simd_abi::sve_fixed_size<SVE_WORDS_IN_VECTOR>>,
-    basic_simd<float, simd_abi::sve_fixed_size<SVE_WORDS_IN_VECTOR>>>
-    : public const_where_expression<
-          basic_simd_mask<float, simd_abi::sve_fixed_size<SVE_WORDS_IN_VECTOR>>,
-          basic_simd<float, simd_abi::sve_fixed_size<SVE_WORDS_IN_VECTOR>>> {
- public:
-  where_expression(
-      basic_simd_mask<
-          float, simd_abi::sve_fixed_size<SVE_WORDS_IN_VECTOR>> const& mask_arg,
-      basic_simd<float, simd_abi::sve_fixed_size<SVE_WORDS_IN_VECTOR>>&
-          value_arg)
-      : const_where_expression(mask_arg, value_arg) {}
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_from(float const* mem, element_aligned_tag) {
-    m_value = value_type(static_cast<vls_float32_t>(
-        svld1(static_cast<vls_bool_t>(m_mask), mem)));
-  }
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_from(float const* mem, vector_aligned_tag) {
-    m_value = value_type(static_cast<vls_float32_t>(
-        svld1(static_cast<vls_bool_t>(m_mask), mem)));
-  }
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void gather_from(
-      float const* mem,
-      basic_simd<std::int32_t,
-                 simd_abi::sve_fixed_size<SVE_WORDS_IN_VECTOR>> const& index) {
-    // NOTE: Since SVE does not support "Gather-and-select" operation like x86
-    // (inactive elements are zero-ed instead). We must use an extra select
-    // to keep original value of inactive elements.
-    vls_float32_t tmp = svld1_gather_index(static_cast<vls_bool_t>(m_mask), mem,
-                                           static_cast<vls_int32_t>(index));
-    m_value           = value_type(
-        static_cast<vls_float32_t>(svsel(static_cast<vls_bool_t>(m_mask), tmp,
-                                                   static_cast<vls_float32_t>(m_value))));
-  }
-  template <
-      class U,
-      std::enable_if_t<
-          std::is_convertible_v<U, basic_simd<float, simd_abi::sve_fixed_size<
-                                                         SVE_WORDS_IN_VECTOR>>>,
-          bool> = false>
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void operator=(U&& x) {
-    auto const x_as_value_type = static_cast<
-        basic_simd<float, simd_abi::sve_fixed_size<SVE_WORDS_IN_VECTOR>>>(
-        std::forward<U>(x));
-    m_value = static_cast<
-        basic_simd<float, simd_abi::sve_fixed_size<SVE_WORDS_IN_VECTOR>>>(
-        static_cast<vls_float32_t>(
-            svsel(static_cast<vls_bool_t>(m_mask),
-                  static_cast<vls_float32_t>(x_as_value_type),
-                  static_cast<vls_float32_t>(m_value))));
-  }
-};
-
-template <>
-class KOKKOS_DEPRECATED const_where_expression<
-    basic_simd_mask<std::int32_t,
-                    simd_abi::sve_fixed_size<SVE_WORDS_IN_VECTOR>>,
-    basic_simd<std::int32_t, simd_abi::sve_fixed_size<SVE_WORDS_IN_VECTOR>>> {
- public:
-  using abi_type   = simd_abi::sve_fixed_size<SVE_WORDS_IN_VECTOR>;
-  using value_type = basic_simd<std::int32_t, abi_type>;
-  using mask_type  = basic_simd_mask<std::int32_t, abi_type>;
-
- protected:
-  value_type& m_value;
-  mask_type const& m_mask;
-
- public:
-  const_where_expression(mask_type const& mask_arg, value_type const& value_arg)
-      : m_value(const_cast<value_type&>(value_arg)), m_mask(mask_arg) {}
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_to(std::int32_t* mem, element_aligned_tag) const {
-    svst1(static_cast<vls_bool_t>(m_mask), mem,
-          static_cast<vls_int32_t>(m_value));
-  }
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_to(std::int32_t* mem, vector_aligned_tag) const {
-    svst1(static_cast<vls_bool_t>(m_mask), mem,
-          static_cast<vls_int32_t>(m_value));
-  }
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void scatter_to(
-      std::int32_t* mem,
-      basic_simd<std::int32_t,
-                 simd_abi::sve_fixed_size<SVE_WORDS_IN_VECTOR>> const& index)
-      const {
-    svst1_scatter_index(static_cast<vls_bool_t>(m_mask), mem,
-                        static_cast<vls_int32_t>(index),
-                        static_cast<vls_int32_t>(m_value));
-  }
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION value_type const& impl_get_value()
-      const {
-    return m_value;
-  }
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION mask_type const& impl_get_mask() const {
-    return m_mask;
-  }
-};
-
-template <>
-class KOKKOS_DEPRECATED where_expression<
-    basic_simd_mask<std::int32_t,
-                    simd_abi::sve_fixed_size<SVE_WORDS_IN_VECTOR>>,
-    basic_simd<std::int32_t, simd_abi::sve_fixed_size<SVE_WORDS_IN_VECTOR>>>
-    : public const_where_expression<
-          basic_simd_mask<std::int32_t,
-                          simd_abi::sve_fixed_size<SVE_WORDS_IN_VECTOR>>,
-          basic_simd<std::int32_t,
-                     simd_abi::sve_fixed_size<SVE_WORDS_IN_VECTOR>>> {
- public:
-  where_expression(
-      basic_simd_mask<std::int32_t,
-                      simd_abi::sve_fixed_size<SVE_WORDS_IN_VECTOR>> const&
-          mask_arg,
-      basic_simd<std::int32_t, simd_abi::sve_fixed_size<SVE_WORDS_IN_VECTOR>>&
-          value_arg)
-      : const_where_expression(mask_arg, value_arg) {}
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_from(std::int32_t const* mem, element_aligned_tag) {
-    m_value = value_type(
-        static_cast<vls_int32_t>(svld1(static_cast<vls_bool_t>(m_mask), mem)));
-  }
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_from(std::int32_t const* mem, vector_aligned_tag) {
-    m_value = value_type(
-        static_cast<vls_int32_t>(svld1(static_cast<vls_bool_t>(m_mask), mem)));
-  }
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void gather_from(
-      std::int32_t const* mem,
-      basic_simd<std::int32_t,
-                 simd_abi::sve_fixed_size<SVE_WORDS_IN_VECTOR>> const& index) {
-    // NOTE: Since SVE does not support "Gather-and-select" operation like x86
-    // (inactive elements are zero-ed instead). We must use an extra select
-    // to keep original value of inactive elements.
-    vls_int32_t tmp = svld1_gather_index(static_cast<vls_bool_t>(m_mask), mem,
-                                         static_cast<vls_int32_t>(index));
-    m_value         = value_type(
-        static_cast<vls_int32_t>(svsel(static_cast<vls_bool_t>(m_mask), tmp,
-                                               static_cast<vls_int32_t>(m_value))));
-  }
-  template <class U,
-            std::enable_if_t<
-                std::is_convertible_v<
-                    U, basic_simd<std::int32_t, simd_abi::sve_fixed_size<
-                                                    SVE_WORDS_IN_VECTOR>>>,
-                bool> = false>
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void operator=(U&& x) {
-    auto const x_as_value_type =
-        static_cast<basic_simd<std::int32_t,
-                               simd_abi::sve_fixed_size<SVE_WORDS_IN_VECTOR>>>(
-            std::forward<U>(x));
-    m_value =
-        static_cast<basic_simd<std::int32_t,
-                               simd_abi::sve_fixed_size<SVE_WORDS_IN_VECTOR>>>(
-            static_cast<vls_int32_t>(
-                svsel(static_cast<vls_bool_t>(m_mask),
-                      static_cast<vls_int32_t>(x_as_value_type),
-                      static_cast<vls_int32_t>(m_value))));
-  }
-};
-
-template <>
-class KOKKOS_DEPRECATED const_where_expression<
-    basic_simd_mask<std::uint32_t,
-                    simd_abi::sve_fixed_size<SVE_WORDS_IN_VECTOR>>,
-    basic_simd<std::uint32_t, simd_abi::sve_fixed_size<SVE_WORDS_IN_VECTOR>>> {
- public:
-  using abi_type   = simd_abi::sve_fixed_size<SVE_WORDS_IN_VECTOR>;
-  using value_type = basic_simd<std::uint32_t, abi_type>;
-  using mask_type  = basic_simd_mask<std::uint32_t, abi_type>;
-
- protected:
-  value_type& m_value;
-  mask_type const& m_mask;
-
- public:
-  const_where_expression(mask_type const& mask_arg, value_type const& value_arg)
-      : m_value(const_cast<value_type&>(value_arg)), m_mask(mask_arg) {}
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_to(std::uint32_t* mem, element_aligned_tag) const {
-    svst1(static_cast<vls_bool_t>(m_mask), mem,
-          static_cast<vls_uint32_t>(m_value));
-  }
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_to(std::uint32_t* mem, vector_aligned_tag) const {
-    svst1(static_cast<vls_bool_t>(m_mask), mem,
-          static_cast<vls_uint32_t>(m_value));
-  }
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void scatter_to(
-      std::uint32_t* mem,
-      basic_simd<std::int32_t,
-                 simd_abi::sve_fixed_size<SVE_WORDS_IN_VECTOR>> const& index)
-      const {
-    svst1_scatter_index(static_cast<vls_bool_t>(m_mask), mem,
-                        static_cast<vls_int32_t>(index),
-                        static_cast<vls_uint32_t>(m_value));
-  }
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION value_type const& impl_get_value()
-      const {
-    return m_value;
-  }
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION mask_type const& impl_get_mask() const {
-    return m_mask;
-  }
-};
-
-template <>
-class KOKKOS_DEPRECATED where_expression<
-    basic_simd_mask<std::uint32_t,
-                    simd_abi::sve_fixed_size<SVE_WORDS_IN_VECTOR>>,
-    basic_simd<std::uint32_t, simd_abi::sve_fixed_size<SVE_WORDS_IN_VECTOR>>>
-    : public const_where_expression<
-          basic_simd_mask<std::uint32_t,
-                          simd_abi::sve_fixed_size<SVE_WORDS_IN_VECTOR>>,
-          basic_simd<std::uint32_t,
-                     simd_abi::sve_fixed_size<SVE_WORDS_IN_VECTOR>>> {
- public:
-  where_expression(
-      basic_simd_mask<std::uint32_t,
-                      simd_abi::sve_fixed_size<SVE_WORDS_IN_VECTOR>> const&
-          mask_arg,
-      basic_simd<std::uint32_t, simd_abi::sve_fixed_size<SVE_WORDS_IN_VECTOR>>&
-          value_arg)
-      : const_where_expression(mask_arg, value_arg) {}
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_from(std::uint32_t const* mem, element_aligned_tag) {
-    m_value = value_type(
-        static_cast<vls_uint32_t>(svld1(static_cast<vls_bool_t>(m_mask), mem)));
-  }
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_from(std::uint32_t const* mem, vector_aligned_tag) {
-    m_value = value_type(
-        static_cast<vls_uint32_t>(svld1(static_cast<vls_bool_t>(m_mask), mem)));
-  }
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void gather_from(
-      std::uint32_t const* mem,
-      basic_simd<std::int32_t,
-                 simd_abi::sve_fixed_size<SVE_WORDS_IN_VECTOR>> const& index) {
-    // NOTE: Since SVE does not support "Gather-and-select" operation like x86
-    // (inactive elements are zero-ed instead). We must use an extra select
-    // to keep original value of inactive elements.
-    vls_uint32_t tmp = svld1_gather_index(static_cast<vls_bool_t>(m_mask), mem,
-                                          static_cast<vls_int32_t>(index));
-    m_value          = value_type(
-        static_cast<vls_uint32_t>(svsel(static_cast<vls_bool_t>(m_mask), tmp,
-                                                 static_cast<vls_uint32_t>(m_value))));
-  }
-  template <class U,
-            std::enable_if_t<
-                std::is_convertible_v<
-                    U, basic_simd<std::uint32_t, simd_abi::sve_fixed_size<
-                                                     SVE_WORDS_IN_VECTOR>>>,
-                bool> = false>
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void operator=(U&& x) {
-    auto const x_as_value_type =
-        static_cast<basic_simd<std::uint32_t,
-                               simd_abi::sve_fixed_size<SVE_WORDS_IN_VECTOR>>>(
-            std::forward<U>(x));
-    m_value =
-        static_cast<basic_simd<std::uint32_t,
-                               simd_abi::sve_fixed_size<SVE_WORDS_IN_VECTOR>>>(
-            static_cast<vls_uint32_t>(
-                svsel(static_cast<vls_bool_t>(m_mask),
-                      static_cast<vls_uint32_t>(x_as_value_type),
-                      static_cast<vls_uint32_t>(m_value))));
-  }
-};
-
-template <>
-class KOKKOS_DEPRECATED const_where_expression<
-    basic_simd_mask<std::int64_t,
-                    simd_abi::sve_fixed_size<SVE_DOUBLES_IN_VECTOR>>,
-    basic_simd<std::int64_t, simd_abi::sve_fixed_size<SVE_DOUBLES_IN_VECTOR>>> {
- public:
-  using abi_type   = simd_abi::sve_fixed_size<SVE_DOUBLES_IN_VECTOR>;
-  using value_type = basic_simd<std::int64_t, abi_type>;
-  using mask_type  = basic_simd_mask<std::int64_t, abi_type>;
-
- protected:
-  value_type& m_value;
-  mask_type const& m_mask;
-
- public:
-  const_where_expression(mask_type const& mask_arg, value_type const& value_arg)
-      : m_value(const_cast<value_type&>(value_arg)), m_mask(mask_arg) {}
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_to(std::int64_t* mem, element_aligned_tag) const {
-    svst1(static_cast<vls_bool_t>(m_mask), mem,
-          static_cast<vls_int64_t>(m_value));
-  }
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_to(std::int64_t* mem, vector_aligned_tag) const {
-    svst1(static_cast<vls_bool_t>(m_mask), mem,
-          static_cast<vls_int64_t>(m_value));
-  }
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void scatter_to(
-      std::int64_t* mem,
-      basic_simd<std::int32_t,
-                 simd_abi::sve_fixed_size<SVE_DOUBLES_IN_VECTOR>> const& index)
-      const {
-    svst1_scatter_index(static_cast<vls_bool_t>(m_mask), mem, index.to_s64(),
-                        static_cast<vls_int64_t>(m_value));
-  }
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION value_type const& impl_get_value()
-      const {
-    return m_value;
-  }
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION mask_type const& impl_get_mask() const {
-    return m_mask;
-  }
-};
-
-template <>
-class KOKKOS_DEPRECATED where_expression<
-    basic_simd_mask<std::int64_t,
-                    simd_abi::sve_fixed_size<SVE_DOUBLES_IN_VECTOR>>,
-    basic_simd<std::int64_t, simd_abi::sve_fixed_size<SVE_DOUBLES_IN_VECTOR>>>
-    : public const_where_expression<
-          basic_simd_mask<std::int64_t,
-                          simd_abi::sve_fixed_size<SVE_DOUBLES_IN_VECTOR>>,
-          basic_simd<std::int64_t,
-                     simd_abi::sve_fixed_size<SVE_DOUBLES_IN_VECTOR>>> {
- public:
-  where_expression(
-      basic_simd_mask<std::int64_t,
-                      simd_abi::sve_fixed_size<SVE_DOUBLES_IN_VECTOR>> const&
-          mask_arg,
-      basic_simd<std::int64_t, simd_abi::sve_fixed_size<SVE_DOUBLES_IN_VECTOR>>&
-          value_arg)
-      : const_where_expression(mask_arg, value_arg) {}
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_from(std::int64_t const* mem, element_aligned_tag) {
-    m_value = value_type(
-        static_cast<vls_int64_t>(svld1(static_cast<vls_bool_t>(m_mask), mem)));
-  }
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_from(std::int64_t const* mem, vector_aligned_tag) {
-    m_value = value_type(
-        static_cast<vls_int64_t>(svld1(static_cast<vls_bool_t>(m_mask), mem)));
-  }
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void gather_from(
-      std::int64_t const* mem,
-      basic_simd<std::int32_t,
-                 simd_abi::sve_fixed_size<SVE_DOUBLES_IN_VECTOR>> const&
-          index) {
-    // NOTE: Since SVE does not support "Gather-and-select" operation like x86
-    // (inactive elements are zero-ed instead). We must use an extra select
-    // to keep original value of inactive elements.
-    vls_int64_t tmp = svld1_gather_index(static_cast<vls_bool_t>(m_mask), mem,
-                                         index.to_s64());
-    m_value         = value_type(
-        static_cast<vls_int64_t>(svsel(static_cast<vls_bool_t>(m_mask), tmp,
-                                               static_cast<vls_int64_t>(m_value))));
-  }
-  template <class U,
-            std::enable_if_t<
-                std::is_convertible_v<
-                    U, basic_simd<std::int64_t, simd_abi::sve_fixed_size<
-                                                    SVE_DOUBLES_IN_VECTOR>>>,
-                bool> = false>
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void operator=(U&& x) {
-    auto const x_as_value_type = static_cast<basic_simd<
-        std::int64_t, simd_abi::sve_fixed_size<SVE_DOUBLES_IN_VECTOR>>>(
-        std::forward<U>(x));
-    m_value = static_cast<basic_simd<
-        std::int64_t, simd_abi::sve_fixed_size<SVE_DOUBLES_IN_VECTOR>>>(
-        static_cast<vls_int64_t>(
-            svsel(static_cast<vls_bool_t>(m_mask),
-                  static_cast<vls_int64_t>(x_as_value_type),
-                  static_cast<vls_int64_t>(m_value))));
-  }
-};
-
-template <>
-class KOKKOS_DEPRECATED const_where_expression<
-    basic_simd_mask<std::uint64_t,
-                    simd_abi::sve_fixed_size<SVE_DOUBLES_IN_VECTOR>>,
-    basic_simd<std::uint64_t,
-               simd_abi::sve_fixed_size<SVE_DOUBLES_IN_VECTOR>>> {
- public:
-  using abi_type   = simd_abi::sve_fixed_size<SVE_DOUBLES_IN_VECTOR>;
-  using value_type = basic_simd<std::uint64_t, abi_type>;
-  using mask_type  = basic_simd_mask<std::uint64_t, abi_type>;
-
- protected:
-  value_type& m_value;
-  mask_type const& m_mask;
-
- public:
-  const_where_expression(mask_type const& mask_arg, value_type const& value_arg)
-      : m_value(const_cast<value_type&>(value_arg)), m_mask(mask_arg) {}
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_to(std::uint64_t* mem, element_aligned_tag) const {
-    svst1(static_cast<vls_bool_t>(m_mask), mem,
-          static_cast<vls_uint64_t>(m_value));
-  }
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_to(std::uint64_t* mem, vector_aligned_tag) const {
-    svst1(static_cast<vls_bool_t>(m_mask), mem,
-          static_cast<vls_uint64_t>(m_value));
-  }
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void scatter_to(
-      std::uint64_t* mem,
-      basic_simd<std::int32_t,
-                 simd_abi::sve_fixed_size<SVE_DOUBLES_IN_VECTOR>> const& index)
-      const {
-    svst1_scatter_index(static_cast<vls_bool_t>(m_mask), mem, index.to_s64(),
-                        static_cast<vls_uint64_t>(m_value));
-  }
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION value_type const& impl_get_value()
-      const {
-    return m_value;
-  }
-
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION mask_type const& impl_get_mask() const {
-    return m_mask;
-  }
-};
-
-template <>
-class KOKKOS_DEPRECATED where_expression<
-    basic_simd_mask<std::uint64_t,
-                    simd_abi::sve_fixed_size<SVE_DOUBLES_IN_VECTOR>>,
-    basic_simd<std::uint64_t, simd_abi::sve_fixed_size<SVE_DOUBLES_IN_VECTOR>>>
-    : public const_where_expression<
-          basic_simd_mask<std::uint64_t,
-                          simd_abi::sve_fixed_size<SVE_DOUBLES_IN_VECTOR>>,
-          basic_simd<std::uint64_t,
-                     simd_abi::sve_fixed_size<SVE_DOUBLES_IN_VECTOR>>> {
- public:
-  where_expression(
-      basic_simd_mask<std::uint64_t,
-                      simd_abi::sve_fixed_size<SVE_DOUBLES_IN_VECTOR>> const&
-          mask_arg,
-      basic_simd<std::uint64_t,
-                 simd_abi::sve_fixed_size<SVE_DOUBLES_IN_VECTOR>>& value_arg)
-      : const_where_expression(mask_arg, value_arg) {}
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_from(std::uint64_t const* mem, element_aligned_tag) {
-    m_value = value_type(
-        static_cast<vls_uint64_t>(svld1(static_cast<vls_bool_t>(m_mask), mem)));
-  }
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void copy_from(std::uint64_t const* mem, vector_aligned_tag) {
-    m_value = value_type(
-        static_cast<vls_uint64_t>(svld1(static_cast<vls_bool_t>(m_mask), mem)));
-  }
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION
-  void gather_from(
-      std::uint64_t const* mem,
-      basic_simd<std::int32_t,
-                 simd_abi::sve_fixed_size<SVE_DOUBLES_IN_VECTOR>> const&
-          index) {
-    // NOTE: Since SVE does not support "Gather-and-select" operation like x86
-    // (inactive elements are zero-ed instead). We must use an extra select
-    // to keep original value of inactive elements.
-    vls_uint64_t tmp = svld1_gather_index(static_cast<vls_bool_t>(m_mask), mem,
-                                          index.to_s64());
-    m_value          = value_type(
-        static_cast<vls_uint64_t>(svsel(static_cast<vls_bool_t>(m_mask), tmp,
-                                                 static_cast<vls_uint64_t>(m_value))));
-  }
-  template <class U,
-            std::enable_if_t<
-                std::is_convertible_v<
-                    U, basic_simd<std::uint64_t, simd_abi::sve_fixed_size<
-                                                     SVE_DOUBLES_IN_VECTOR>>>,
-                bool> = false>
-  KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void operator=(U&& x) {
-    auto const x_as_value_type = static_cast<basic_simd<
-        std::uint64_t, simd_abi::sve_fixed_size<SVE_DOUBLES_IN_VECTOR>>>(
-        std::forward<U>(x));
-    m_value = static_cast<basic_simd<
-        std::uint64_t, simd_abi::sve_fixed_size<SVE_DOUBLES_IN_VECTOR>>>(
-        static_cast<vls_uint64_t>(
-            svsel(static_cast<vls_bool_t>(m_mask),
-                  static_cast<vls_uint64_t>(x_as_value_type),
-                  static_cast<vls_uint64_t>(m_value))));
-  }
-};
-
-KOKKOS_IMPL_DISABLE_DEPRECATED_WARNINGS_POP()
-#endif
-
 }  // namespace Experimental
 }  // namespace Kokkos
 
diff --git a/lib/kokkos/simd/src/Kokkos_SIMD_Scalar.hpp b/lib/kokkos/simd/src/Kokkos_SIMD_Scalar.hpp
index 114b55e10e0..8dce6ff62ee 100644
--- a/lib/kokkos/simd/src/Kokkos_SIMD_Scalar.hpp
+++ b/lib/kokkos/simd/src/Kokkos_SIMD_Scalar.hpp
@@ -190,13 +190,13 @@ class basic_simd<T, simd_abi::scalar> {
   // NOLINTNEXTLINE(bugprone-forwarding-reference-overload)
   KOKKOS_FORCEINLINE_FUNCTION constexpr explicit basic_simd(G&& gen) noexcept
       : m_value(gen(0)) {}
-  template <typename FlagType>
-  KOKKOS_FORCEINLINE_FUNCTION constexpr explicit basic_simd(T const* ptr,
-                                                            FlagType) noexcept
+  template <typename... Flags>
+  KOKKOS_FORCEINLINE_FUNCTION constexpr explicit basic_simd(
+      T const* ptr, simd_flags<Flags...> = {}) noexcept
       : m_value(*ptr) {}
-  template <typename FlagType>
+  template <typename... Flags>
   KOKKOS_FORCEINLINE_FUNCTION constexpr explicit basic_simd(
-      T const* ptr, mask_type const& mask, FlagType) noexcept {
+      T const* ptr, mask_type const& mask, simd_flags<Flags...> = {}) noexcept {
     m_value = (mask) ? *ptr : T();
   }
 
@@ -204,29 +204,6 @@ class basic_simd<T, simd_abi::scalar> {
     return m_value;
   }
 
-#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_load() instead")
-  KOKKOS_FORCEINLINE_FUNCTION constexpr void copy_from(T const* ptr,
-                                                       element_aligned_tag) {
-    m_value = *ptr;
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_load() instead")
-  KOKKOS_FORCEINLINE_FUNCTION constexpr void copy_from(T const* ptr,
-                                                       vector_aligned_tag) {
-    m_value = *ptr;
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_store() instead")
-  KOKKOS_FORCEINLINE_FUNCTION constexpr void copy_to(
-      T* ptr, element_aligned_tag) const {
-    *ptr = m_value;
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_unchecked_store() instead")
-  KOKKOS_FORCEINLINE_FUNCTION constexpr void copy_to(T* ptr,
-                                                     vector_aligned_tag) const {
-    *ptr = m_value;
-  }
-#endif
-
   KOKKOS_FORCEINLINE_FUNCTION constexpr value_type operator[](
       Impl::simd_size_t) const {
     return m_value;
@@ -244,38 +221,18 @@ class basic_simd<T, simd_abi::scalar> {
       basic_simd const& lhs, basic_simd const& rhs) noexcept {
     return basic_simd(lhs.m_value + rhs.m_value);
   }
-  template <Impl::Arithmetic U>
-  KOKKOS_FORCEINLINE_FUNCTION friend constexpr basic_simd operator+(
-      basic_simd const& lhs, U rhs) {
-    return lhs.m_value + basic_simd(rhs);
-  }
   KOKKOS_FORCEINLINE_FUNCTION friend constexpr basic_simd operator-(
       basic_simd const& lhs, basic_simd const& rhs) noexcept {
     return basic_simd(lhs.m_value - rhs.m_value);
   }
-  template <Impl::Arithmetic U>
-  KOKKOS_FORCEINLINE_FUNCTION friend constexpr basic_simd operator-(
-      basic_simd const& lhs, U rhs) {
-    return lhs.m_value - basic_simd(rhs);
-  }
   KOKKOS_FORCEINLINE_FUNCTION friend constexpr basic_simd operator*(
       basic_simd const& lhs, basic_simd const& rhs) noexcept {
     return basic_simd(lhs.m_value * rhs.m_value);
   }
-  template <Impl::Arithmetic U>
-  KOKKOS_FORCEINLINE_FUNCTION friend constexpr basic_simd operator*(
-      basic_simd const& lhs, U rhs) {
-    return lhs.m_value * basic_simd(rhs);
-  }
   KOKKOS_FORCEINLINE_FUNCTION friend constexpr basic_simd operator/(
       basic_simd const& lhs, basic_simd const& rhs) noexcept {
     return basic_simd(lhs.m_value / rhs.m_value);
   }
-  template <Impl::Arithmetic U>
-  KOKKOS_FORCEINLINE_FUNCTION friend constexpr basic_simd operator/(
-      basic_simd const& lhs, U rhs) {
-    return lhs.m_value / basic_simd(rhs);
-  }
   KOKKOS_FORCEINLINE_FUNCTION friend constexpr basic_simd operator&(
       basic_simd const& lhs, basic_simd const& rhs) noexcept {
     return lhs.m_value & rhs.m_value;
@@ -518,9 +475,9 @@ KOKKOS_FORCEINLINE_FUNCTION constexpr void simd_partial_store(
   }
 }
 
-template <Impl::SimdVecType V, std::ranges::contiguous_range R,
+template <Impl::SimdVecType V, Impl::Ranges::contiguous_range R,
           Impl::SimdIntegral I, typename... Flags>
-  requires std::ranges::sized_range<R> &&
+  requires Impl::Ranges::sized_range<R> &&
            std::same_as<typename V::abi_type, simd_abi::scalar>
 KOKKOS_FORCEINLINE_FUNCTION constexpr V unchecked_gather_from(
     R&& in, const I& indices, simd_flags<Flags...> = simd_flag_default) {
@@ -528,9 +485,9 @@ KOKKOS_FORCEINLINE_FUNCTION constexpr V unchecked_gather_from(
   return basic_simd<T, simd_abi::scalar>(in[indices[0]]);
 }
 
-template <Impl::SimdVecType V, std::ranges::contiguous_range R,
+template <Impl::SimdVecType V, Impl::Ranges::contiguous_range R,
           Impl::SimdIntegral I, typename... Flags>
-  requires std::ranges::sized_range<R> &&
+  requires Impl::Ranges::sized_range<R> &&
            std::same_as<typename V::abi_type, simd_abi::scalar>
 KOKKOS_FORCEINLINE_FUNCTION constexpr V unchecked_gather_from(
     R&& in, const typename I::mask_type& mask, const I& indices,
@@ -540,18 +497,18 @@ KOKKOS_FORCEINLINE_FUNCTION constexpr V unchecked_gather_from(
   return basic_simd<T, simd_abi::scalar>(val);
 }
 
-template <Impl::SimdVecType V, std::ranges::contiguous_range R,
+template <Impl::SimdVecType V, Impl::Ranges::contiguous_range R,
           Impl::SimdIntegral I, typename... Flags>
-  requires std::ranges::sized_range<R> &&
+  requires Impl::Ranges::sized_range<R> &&
            std::same_as<typename V::abi_type, simd_abi::scalar>
 KOKKOS_FORCEINLINE_FUNCTION constexpr V partial_gather_from(
     R&& in, const I& indices, simd_flags<Flags...> = simd_flag_default) {
   return unchecked_gather_from<V>(in, indices);
 }
 
-template <Impl::SimdVecType V, std::ranges::contiguous_range R,
+template <Impl::SimdVecType V, Impl::Ranges::contiguous_range R,
           Impl::SimdIntegral I, typename... Flags>
-  requires std::ranges::sized_range<R> &&
+  requires Impl::Ranges::sized_range<R> &&
            std::same_as<typename V::abi_type, simd_abi::scalar>
 KOKKOS_FORCEINLINE_FUNCTION constexpr V partial_gather_from(
     R&& in, const typename I::mask_type& mask, const I& indices,
@@ -559,9 +516,9 @@ KOKKOS_FORCEINLINE_FUNCTION constexpr V partial_gather_from(
   return unchecked_gather_from<V>(in, mask, indices);
 }
 
-template <Impl::SimdVecType V, std::ranges::contiguous_range R,
+template <Impl::SimdVecType V, Impl::Ranges::contiguous_range R,
           Impl::SimdIntegral I, typename... Flags>
-  requires std::ranges::sized_range<R> &&
+  requires Impl::Ranges::sized_range<R> &&
            std::same_as<typename V::abi_type, simd_abi::scalar>
 KOKKOS_FORCEINLINE_FUNCTION constexpr void unchecked_scatter_to(
     const V& v, R&& out, const I& indices,
@@ -569,9 +526,9 @@ KOKKOS_FORCEINLINE_FUNCTION constexpr void unchecked_scatter_to(
   out[indices[0]] = v[0];
 }
 
-template <Impl::SimdVecType V, std::ranges::contiguous_range R,
+template <Impl::SimdVecType V, Impl::Ranges::contiguous_range R,
           Impl::SimdIntegral I, typename... Flags>
-  requires std::ranges::sized_range<R> &&
+  requires Impl::Ranges::sized_range<R> &&
            std::same_as<typename V::abi_type, simd_abi::scalar>
 KOKKOS_FORCEINLINE_FUNCTION constexpr void unchecked_scatter_to(
     const V& v, R&& out, const typename I::mask_type& mask, const I& indices,
@@ -579,9 +536,9 @@ KOKKOS_FORCEINLINE_FUNCTION constexpr void unchecked_scatter_to(
   out[indices[0]] = (mask[0]) ? v[0] : typename V::value_type{};
 }
 
-template <Impl::SimdVecType V, std::ranges::contiguous_range R,
+template <Impl::SimdVecType V, Impl::Ranges::contiguous_range R,
           Impl::SimdIntegral I, typename... Flags>
-  requires std::ranges::sized_range<R> &&
+  requires Impl::Ranges::sized_range<R> &&
            std::same_as<typename V::abi_type, simd_abi::scalar>
 KOKKOS_FORCEINLINE_FUNCTION constexpr void partial_scatter_to(
     const V& v, R&& out, const I& indices,
@@ -589,9 +546,9 @@ KOKKOS_FORCEINLINE_FUNCTION constexpr void partial_scatter_to(
   unchecked_scatter_to<V>(v, out, indices);
 }
 
-template <Impl::SimdVecType V, std::ranges::contiguous_range R,
+template <Impl::SimdVecType V, Impl::Ranges::contiguous_range R,
           Impl::SimdIntegral I, typename... Flags>
-  requires std::ranges::sized_range<R> &&
+  requires Impl::Ranges::sized_range<R> &&
            std::same_as<typename V::abi_type, simd_abi::scalar>
 KOKKOS_FORCEINLINE_FUNCTION constexpr void partial_scatter_to(
     const V& v, R&& out, const typename I::mask_type& mask, const I& indices,
@@ -609,6 +566,7 @@ KOKKOS_FORCEINLINE_FUNCTION constexpr basic_simd<T, simd_abi::scalar> condition(
 }
 
 template <class T, class BinaryOperation = std::plus<>>
+  requires requires(T x, BinaryOperation op) { op(x, x); }
 KOKKOS_FORCEINLINE_FUNCTION constexpr T reduce(
     Experimental::basic_simd<T, Experimental::simd_abi::scalar> const& x,
     BinaryOperation = {}) noexcept {
@@ -626,19 +584,6 @@ KOKKOS_FORCEINLINE_FUNCTION constexpr T reduce(
   return x[0];
 }
 
-#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4
-template <class T, class BinaryOperation = std::plus<>>
-KOKKOS_DEPRECATED_WITH_COMMENT(
-    "Use reduce(basic_simd, basic_simd_mask, op, identity) instead")
-KOKKOS_FORCEINLINE_FUNCTION constexpr T reduce(
-    Experimental::basic_simd<T, Experimental::simd_abi::scalar> const& x,
-    Experimental::basic_simd_mask<T, Experimental::simd_abi::scalar> const&
-        mask,
-    T, BinaryOperation = {}) noexcept {
-  return reduce(x, mask);
-}
-#endif
-
 template <class T>
 KOKKOS_FORCEINLINE_FUNCTION constexpr T reduce_min(
     Experimental::basic_simd<T, Experimental::simd_abi::scalar> const& x,
@@ -689,160 +634,6 @@ max(Experimental::basic_simd<T, Experimental::simd_abi::scalar> const& a,
       Kokkos::max(a[0], b[0]));
 }
 
-#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4
-KOKKOS_IMPL_DISABLE_DEPRECATED_WARNINGS_PUSH()
-template <class T>
-class KOKKOS_DEPRECATED const_where_expression<
-    basic_simd_mask<T, simd_abi::scalar>, basic_simd<T, simd_abi::scalar>> {
- public:
-  using abi_type   = simd_abi::scalar;
-  using value_type = basic_simd<T, abi_type>;
-  using mask_type  = basic_simd_mask<T, abi_type>;
-
- protected:
-  value_type& m_value;
-  mask_type const& m_mask;
-
- public:
-  KOKKOS_FORCEINLINE_FUNCTION
-  const_where_expression(mask_type const& mask_arg, value_type const& value_arg)
-      : m_value(const_cast<value_type&>(value_arg)), m_mask(mask_arg) {}
-
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_partial_store() instead")
-  KOKKOS_FORCEINLINE_FUNCTION void copy_to(T* mem, element_aligned_tag) const {
-    if (static_cast<bool>(m_mask)) *mem = static_cast<T>(m_value);
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_partial_store() instead")
-  KOKKOS_FORCEINLINE_FUNCTION void copy_to(T* mem, vector_aligned_tag) const {
-    if (static_cast<bool>(m_mask)) *mem = static_cast<T>(m_value);
-  }
-  template <class Integral>
-  KOKKOS_FORCEINLINE_FUNCTION std::enable_if_t<std::is_integral_v<Integral>>
-  scatter_to(T* mem,
-             basic_simd<Integral, simd_abi::scalar> const& index) const {
-    if (static_cast<bool>(m_mask))
-      mem[static_cast<Integral>(index)] = static_cast<T>(m_value);
-  }
-
-  KOKKOS_FORCEINLINE_FUNCTION value_type const& impl_get_value() const {
-    return m_value;
-  }
-
-  KOKKOS_FORCEINLINE_FUNCTION mask_type const& impl_get_mask() const {
-    return m_mask;
-  }
-};
-
-template <class T>
-class KOKKOS_DEPRECATED where_expression<basic_simd_mask<T, simd_abi::scalar>,
-                                         basic_simd<T, simd_abi::scalar>>
-    : public const_where_expression<basic_simd_mask<T, simd_abi::scalar>,
-                                    basic_simd<T, simd_abi::scalar>> {
-  using base_type = const_where_expression<basic_simd_mask<T, simd_abi::scalar>,
-                                           basic_simd<T, simd_abi::scalar>>;
-
- public:
-  using typename base_type::value_type;
-  KOKKOS_FORCEINLINE_FUNCTION
-  where_expression(basic_simd_mask<T, simd_abi::scalar> const& mask_arg,
-                   basic_simd<T, simd_abi::scalar>& value_arg)
-      : base_type(mask_arg, value_arg) {}
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_partial_load() instead")
-  KOKKOS_FORCEINLINE_FUNCTION
-  void copy_from(T const* mem, element_aligned_tag) {
-    if (static_cast<bool>(this->m_mask)) this->m_value = *mem;
-  }
-  KOKKOS_DEPRECATED_WITH_COMMENT("Use simd_partial_load() instead")
-  KOKKOS_FORCEINLINE_FUNCTION void copy_from(T const* mem, vector_aligned_tag) {
-    if (static_cast<bool>(this->m_mask)) this->m_value = *mem;
-  }
-  template <class Integral>
-  KOKKOS_FORCEINLINE_FUNCTION std::enable_if_t<std::is_integral_v<Integral>>
-  gather_from(T const* mem,
-              basic_simd<Integral, simd_abi::scalar> const& index) {
-    if (static_cast<bool>(this->m_mask))
-      this->m_value = mem[static_cast<Integral>(index)];
-  }
-  template <class U, std::enable_if_t<std::is_convertible_v<
-                                          U, basic_simd<T, simd_abi::scalar>>,
-                                      bool> = false>
-  KOKKOS_FORCEINLINE_FUNCTION void operator=(U&& x) {
-    if (static_cast<bool>(this->m_mask))
-      this->m_value =
-          static_cast<basic_simd<T, simd_abi::scalar>>(std::forward<U>(x));
-  }
-};
-
-template <class T>
-KOKKOS_DEPRECATED KOKKOS_FORCEINLINE_FUNCTION
-    where_expression<basic_simd_mask<T, Kokkos::Experimental::simd_abi::scalar>,
-                     basic_simd<T, Kokkos::Experimental::simd_abi::scalar>>
-    where(typename basic_simd<
-              T, Kokkos::Experimental::simd_abi::scalar>::mask_type const& mask,
-          basic_simd<T, Kokkos::Experimental::simd_abi::scalar>& value) {
-  return where_expression(mask, value);
-}
-
-template <class T>
-KOKKOS_DEPRECATED KOKKOS_FORCEINLINE_FUNCTION const_where_expression<
-    basic_simd_mask<T, Kokkos::Experimental::simd_abi::scalar>,
-    basic_simd<T, Kokkos::Experimental::simd_abi::scalar>>
-where(typename basic_simd<
-          T, Kokkos::Experimental::simd_abi::scalar>::mask_type const& mask,
-      basic_simd<T, Kokkos::Experimental::simd_abi::scalar> const& value) {
-  return const_where_expression(mask, value);
-}
-
-template <class T>
-KOKKOS_DEPRECATED_WITH_COMMENT("Use reduce_max() instead")
-KOKKOS_FORCEINLINE_FUNCTION T
-    hmax(const_where_expression<basic_simd_mask<T, simd_abi::scalar>,
-                                basic_simd<T, simd_abi::scalar>> const& x) {
-  return static_cast<bool>(x.impl_get_mask())
-             ? static_cast<T>(x.impl_get_value())
-             : Kokkos::reduction_identity<T>::max();
-}
-
-template <class T>
-KOKKOS_DEPRECATED KOKKOS_FORCEINLINE_FUNCTION constexpr T reduce(
-    const_where_expression<basic_simd_mask<T, simd_abi::scalar>,
-                           basic_simd<T, simd_abi::scalar>> const& x,
-    T identity_element, std::plus<>) {
-  return static_cast<bool>(x.impl_get_mask())
-             ? static_cast<T>(x.impl_get_value())
-             : identity_element;
-}
-
-template <class T>
-KOKKOS_DEPRECATED KOKKOS_FORCEINLINE_FUNCTION constexpr T reduce_max(
-    const_where_expression<basic_simd_mask<T, simd_abi::scalar>,
-                           basic_simd<T, simd_abi::scalar>> const& x) noexcept {
-  return static_cast<bool>(x.impl_get_mask())
-             ? static_cast<T>(x.impl_get_value())
-             : Kokkos::reduction_identity<T>::max();
-}
-
-template <class T>
-KOKKOS_DEPRECATED_WITH_COMMENT("Use reduce_min() instead")
-KOKKOS_FORCEINLINE_FUNCTION T
-    hmin(const_where_expression<basic_simd_mask<T, simd_abi::scalar>,
-                                basic_simd<T, simd_abi::scalar>> const& x) {
-  return static_cast<bool>(x.impl_get_mask())
-             ? static_cast<T>(x.impl_get_value())
-             : Kokkos::reduction_identity<T>::min();
-}
-
-template <class T>
-KOKKOS_DEPRECATED KOKKOS_FORCEINLINE_FUNCTION constexpr T reduce_min(
-    const_where_expression<basic_simd_mask<T, simd_abi::scalar>,
-                           basic_simd<T, simd_abi::scalar>> const& x) noexcept {
-  return static_cast<bool>(x.impl_get_mask())
-             ? static_cast<T>(x.impl_get_value())
-             : Kokkos::reduction_identity<T>::min();
-}
-KOKKOS_IMPL_DISABLE_DEPRECATED_WARNINGS_POP()
-#endif
-
 }  // namespace Experimental
 }  // namespace Kokkos
 
diff --git a/lib/kokkos/simd/src/impl/Kokkos_SIMD_Impl_Macros.hpp b/lib/kokkos/simd/src/impl/Kokkos_SIMD_Impl_Macros.hpp
index 53dcfd43592..db0451f7644 100644
--- a/lib/kokkos/simd/src/impl/Kokkos_SIMD_Impl_Macros.hpp
+++ b/lib/kokkos/simd/src/impl/Kokkos_SIMD_Impl_Macros.hpp
@@ -6,9 +6,9 @@
 
 #define KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_GATHER_FROM(PREFIX, DATA_TYPE,    \
                                                     ABI_TYPE, EXPR)       \
-  template <Impl::SimdVecType V, std::ranges::contiguous_range R,         \
+  template <Impl::SimdVecType V, Impl::Ranges::contiguous_range R,        \
             Impl::SimdIntegral I, typename... Flags>                      \
-    requires std::ranges::sized_range<R> &&                               \
+    requires Impl::Ranges::sized_range<R> &&                              \
              std::same_as<V, basic_simd<DATA_TYPE, ABI_TYPE>>             \
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr V PREFIX##_gather_from( \
       R&& in, const I& indices,                                           \
@@ -28,9 +28,9 @@
 
 #define KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_GATHER_FROM_WITH_MASK(            \
     PREFIX, DATA_TYPE, ABI_TYPE, EXPR)                                    \
-  template <Impl::SimdVecType V, std::ranges::contiguous_range R,         \
+  template <Impl::SimdVecType V, Impl::Ranges::contiguous_range R,        \
             Impl::SimdIntegral I, typename... Flags>                      \
-    requires std::ranges::sized_range<R> &&                               \
+    requires Impl::Ranges::sized_range<R> &&                              \
              std::same_as<V, basic_simd<DATA_TYPE, ABI_TYPE>>             \
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr V PREFIX##_gather_from( \
       R&& in, const typename I::mask_type& mask, const I& indices,        \
@@ -50,9 +50,9 @@
 
 #define KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_SCATTER_TO(PREFIX, DATA_TYPE,       \
                                                    ABI_TYPE, EXPR)          \
-  template <Impl::SimdVecType V, std::ranges::contiguous_range R,           \
+  template <Impl::SimdVecType V, Impl::Ranges::contiguous_range R,          \
             Impl::SimdIntegral I, typename... Flags>                        \
-    requires std::ranges::sized_range<R> &&                                 \
+    requires Impl::Ranges::sized_range<R> &&                                \
              std::same_as<V, basic_simd<DATA_TYPE, ABI_TYPE>>               \
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr void PREFIX##_scatter_to( \
       const V& v, R&& out, const I& indices,                                \
@@ -71,9 +71,9 @@
 
 #define KOKKOS_SIMD_IMPL_MEMORY_PERMUTE_SCATTER_TO_WITH_MASK(               \
     PREFIX, DATA_TYPE, ABI_TYPE, EXPR)                                      \
-  template <Impl::SimdVecType V, std::ranges::contiguous_range R,           \
+  template <Impl::SimdVecType V, Impl::Ranges::contiguous_range R,          \
             Impl::SimdIntegral I, typename... Flags>                        \
-    requires std::ranges::sized_range<R> &&                                 \
+    requires Impl::Ranges::sized_range<R> &&                                \
              std::same_as<V, basic_simd<DATA_TYPE, ABI_TYPE>>               \
   KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr void PREFIX##_scatter_to( \
       const V& v, R&& out, const typename I::mask_type& mask,               \
diff --git a/lib/kokkos/simd/src/impl/Kokkos_SIMD_RangesCtorSupport.hpp b/lib/kokkos/simd/src/impl/Kokkos_SIMD_RangesCtorSupport.hpp
new file mode 100644
index 00000000000..6a23ba76781
--- /dev/null
+++ b/lib/kokkos/simd/src/impl/Kokkos_SIMD_RangesCtorSupport.hpp
@@ -0,0 +1,104 @@
+// SPDX-License-Identifier: Apache-2.0 WITH LLVM-exception
+// SPDX-FileCopyrightText: Copyright Contributors to the Kokkos project
+
+#ifndef KOKKOS_SIMD_RANGES_HPP
+#define KOKKOS_SIMD_RANGES_HPP
+
+#include <Kokkos_Macros.hpp>
+
+// FIXME: Some of the compiler versions we support come with standard
+// library implementations which don't fully support C++20 ranges:
+// - LLVM Clang 14, 15
+// - AppleClang 14
+// This file implements the minimal set of functionality to make the SIMD type
+// ctors that take ranges work for types which otherwise would rely on ranges
+// interop (e.g. standard containers).
+#if defined(__cpp_lib_ranges) && (__cpp_lib_ranges >= 201911L)
+#define KOKKOS_IMPL_COMPILER_SUPPORTS_CXX20_RANGES
+#endif
+
+#if defined(KOKKOS_IMPL_COMPILER_SUPPORTS_CXX20_RANGES)
+#include <ranges>
+
+namespace Kokkos::Experimental::Impl::Ranges {
+using std::ranges::contiguous_range;
+using std::ranges::data;
+using std::ranges::range_value_t;
+using std::ranges::sized_range;
+}  // namespace Kokkos::Experimental::Impl::Ranges
+#else
+#include <iterator>
+
+namespace Kokkos::Experimental::Impl::Ranges {
+
+// Use another nested Impl namespace to prevent accidental explicit
+// usage of these symbols in the SIMD code - we want to only use
+// the minimal set necessary for the constructors that take ranges
+namespace Impl {
+// We need to rely on ADL but "using" declarations cannot be used inside a
+// requires clause, we use an immediately-invoked lambda returning the requires
+// clause as an alternative.
+template <class R>
+concept range = []() {
+  using std::begin;
+  using std::end;
+  return requires(R& r) {
+    begin(r);
+    end(r);
+  };
+}();
+
+inline constexpr auto begin = []<range R>(R&& r) {
+  using std::begin;
+  return begin(r);
+};
+
+template <class R>
+using iterator_t = decltype(begin(std::declval<R&>()));
+
+template <class R>
+using range_reference_t = decltype(*std::declval<iterator_t<R>&>());
+}  // namespace Impl
+
+inline constexpr auto data = []<Impl::range R>(R&& r) {
+  using std::data;
+  return data(r);
+};
+
+template <class R>
+concept sized_range = Impl::range<R> && []() {
+  using std::size;
+  return requires(R& r) { size(r); };
+}();
+
+template <class R>
+concept contiguous_range =
+    Impl::range<R> && requires(R& r, Impl::iterator_t<R>& it) {
+      { ++it } -> std::same_as<Impl::iterator_t<R>&>;
+      { --it } -> std::same_as<Impl::iterator_t<R>&>;
+      { it + 2 } -> std::same_as<Impl::iterator_t<R> >;
+      { it - 2 } -> std::same_as<Impl::iterator_t<R> >;
+      { it += 2 } -> std::same_as<Impl::iterator_t<R>&>;
+      { it -= 2 } -> std::same_as<Impl::iterator_t<R>&>;
+      {
+        it - it
+      } -> std::same_as<typename std::iterator_traits<
+          std::remove_cvref_t<Impl::iterator_t<R> > >::difference_type>;
+      { *it } -> std::same_as<Impl::range_reference_t<R> >;
+      { it[0] } -> std::same_as<Impl::range_reference_t<R> >;
+      { it < it } -> std::same_as<bool>;
+      { it > it } -> std::same_as<bool>;
+      { it <= it } -> std::same_as<bool>;
+      { it >= it } -> std::same_as<bool>;
+      requires std::is_same_v<decltype(data(r)),
+                              std::add_pointer_t<Impl::range_reference_t<R> > >;
+    };
+
+template <Impl::range R>
+using range_value_t = typename std::iterator_traits<
+    std::remove_cvref_t<Impl::iterator_t<R> > >::value_type;
+
+}  // namespace Kokkos::Experimental::Impl::Ranges
+#endif
+
+#endif
diff --git a/lib/kokkos/simd/unit_tests/TestSIMD.cpp b/lib/kokkos/simd/unit_tests/TestSIMD.cpp
index 0b822c855f8..dac19585b24 100644
--- a/lib/kokkos/simd/unit_tests/TestSIMD.cpp
+++ b/lib/kokkos/simd/unit_tests/TestSIMD.cpp
@@ -1,6 +1,7 @@
 // SPDX-License-Identifier: Apache-2.0 WITH LLVM-exception
 // SPDX-FileCopyrightText: Copyright Contributors to the Kokkos project
 
+#include <TestSIMD_ArithmeticOps.hpp>
 #include <TestSIMD_MathOps.hpp>
 #include <TestSIMD_MaskOps.hpp>
 #include <TestSIMD_Conversions.hpp>
diff --git a/lib/kokkos/simd/unit_tests/include/SIMDTesting_Ops.hpp b/lib/kokkos/simd/unit_tests/include/SIMDTesting_Ops.hpp
index ba4f173cad6..f92c53332dd 100644
--- a/lib/kokkos/simd/unit_tests/include/SIMDTesting_Ops.hpp
+++ b/lib/kokkos/simd/unit_tests/include/SIMDTesting_Ops.hpp
@@ -17,96 +17,96 @@ import kokkos.simd;
 
 class plus {
  public:
-  template <class T>
-  auto on_host(T const& a, T const& b) const {
+  template <class T, class U>
+  auto on_host(T const& a, U const& b) const {
     return a + b;
   }
-  template <class T>
-  KOKKOS_INLINE_FUNCTION auto on_device(T const& a, T const& b) const {
+  template <class T, class U>
+  KOKKOS_INLINE_FUNCTION auto on_device(T const& a, U const& b) const {
     return a + b;
   }
 };
 
 class plus_eq {
  public:
-  template <class T>
-  auto on_host(T&& a, T&& b) const {
+  template <class T, class U>
+  auto on_host(T&& a, U&& b) const {
     return a += b;
   }
-  template <class T>
-  KOKKOS_INLINE_FUNCTION auto on_device(T&& a, T&& b) const {
+  template <class T, class U>
+  KOKKOS_INLINE_FUNCTION auto on_device(T&& a, U&& b) const {
     return a += b;
   }
 };
 
 class minus {
  public:
-  template <class T>
-  auto on_host(T const& a, T const& b) const {
+  template <class T, class U>
+  auto on_host(T const& a, U const& b) const {
     return a - b;
   }
-  template <class T>
-  KOKKOS_INLINE_FUNCTION auto on_device(T const& a, T const& b) const {
+  template <class T, class U>
+  KOKKOS_INLINE_FUNCTION auto on_device(T const& a, U const& b) const {
     return a - b;
   }
 };
 
 class minus_eq {
  public:
-  template <class T>
-  auto on_host(T&& a, T&& b) const {
+  template <class T, class U>
+  auto on_host(T&& a, U&& b) const {
     return a -= b;
   }
-  template <class T>
-  KOKKOS_INLINE_FUNCTION auto on_device(T&& a, T&& b) const {
+  template <class T, class U>
+  KOKKOS_INLINE_FUNCTION auto on_device(T&& a, U&& b) const {
     return a -= b;
   }
 };
 
 class multiplies {
  public:
-  template <class T>
-  auto on_host(T const& a, T const& b) const {
+  template <class T, class U>
+  auto on_host(T const& a, U const& b) const {
     return a * b;
   }
-  template <class T>
-  KOKKOS_INLINE_FUNCTION auto on_device(T const& a, T const& b) const {
+  template <class T, class U>
+  KOKKOS_INLINE_FUNCTION auto on_device(T const& a, U const& b) const {
     return a * b;
   }
 };
 
 class multiplies_eq {
  public:
-  template <class T>
-  auto on_host(T&& a, T&& b) const {
+  template <class T, class U>
+  auto on_host(T&& a, U&& b) const {
     return a *= b;
   }
-  template <class T>
-  KOKKOS_INLINE_FUNCTION auto on_device(T&& a, T&& b) const {
+  template <class T, class U>
+  KOKKOS_INLINE_FUNCTION auto on_device(T&& a, U&& b) const {
     return a *= b;
   }
 };
 
 class divides {
  public:
-  template <class T>
-  auto on_host(T const& a, T const& b) const {
+  template <class T, class U>
+  auto on_host(T const& a, U const& b) const {
     return a / b;
   }
-  template <class T>
-  KOKKOS_INLINE_FUNCTION auto on_device(T const& a, T const& b) const {
+  template <class T, class U>
+  KOKKOS_INLINE_FUNCTION auto on_device(T const& a, U const& b) const {
     return a / b;
   }
 };
 
 class divides_eq {
  public:
-  template <class T>
-  auto on_host(T&& a, T&& b) const {
+  template <class T, class U>
+  auto on_host(T&& a, U&& b) const {
     return a /= b;
   }
-  template <class T>
-  KOKKOS_INLINE_FUNCTION auto on_device(T&& a, T&& b) const {
+  template <class T, class U>
+  KOKKOS_INLINE_FUNCTION auto on_device(T&& a, U&& b) const {
     return a /= b;
   }
 };
@@ -611,6 +611,42 @@ class masked_reduce {
   }
 };
 
+class masked_reduce_default_params {
+ public:
+  template <typename T, typename U, typename MaskType>
+  auto on_host(T const& a, U, MaskType mask) const {
+    return Kokkos::Experimental::reduce(a, mask);
+  }
+  template <typename T, typename U, typename MaskType>
+  auto on_host_serial(T const& a, U, MaskType mask) const {
+    U result = Kokkos::Experimental::Impl::Identity<U, std::plus<>>();
+
+    if (Kokkos::Experimental::none_of(mask)) return result;
+
+    for (Kokkos::Experimental::Impl::simd_size_t i = 0; i < T::size(); ++i) {
+      if (mask[i]) result = result + a[i];
+    }
+    return result;
+  }
+
+  template <typename T, typename U, typename MaskType>
+  KOKKOS_INLINE_FUNCTION auto on_device(T const& a, U, MaskType mask) const {
+    return Kokkos::Experimental::reduce(a, mask);
+  }
+  template <typename T, typename U, typename MaskType>
+  KOKKOS_INLINE_FUNCTION auto on_device_serial(T const& a, U,
+                                               MaskType mask) const {
+    U result = Kokkos::Experimental::Impl::Identity<U, std::plus<>>();
+
+    if (Kokkos::Experimental::none_of(mask)) return result;
+
+    for (Kokkos::Experimental::Impl::simd_size_t i = 0; i < T::size(); ++i) {
+      if (mask[i]) result = result + a[i];
+    }
+    return result;
+  }
+};
+
 #define KOKKOS_IMPL_SIMD_UNARY_TEST_OP(FUNC)                         \
   class FUNC##_op {                                                  \
    public:                                                           \
diff --git a/lib/kokkos/simd/unit_tests/include/TestSIMD_ArithmeticOps.hpp b/lib/kokkos/simd/unit_tests/include/TestSIMD_ArithmeticOps.hpp
new file mode 100644
index 00000000000..20dc72c307e
--- /dev/null
+++ b/lib/kokkos/simd/unit_tests/include/TestSIMD_ArithmeticOps.hpp
@@ -0,0 +1,410 @@
+// SPDX-License-Identifier: Apache-2.0 WITH LLVM-exception
+// SPDX-FileCopyrightText: Copyright Contributors to the Kokkos project
+
+#ifndef KOKKOS_TEST_SIMD_ARITHMETIC_OPS_HPP
+#define KOKKOS_TEST_SIMD_ARITHMETIC_OPS_HPP
+
+#include <Kokkos_Macros.hpp>
+#ifdef KOKKOS_ENABLE_EXPERIMENTAL_CXX20_MODULES
+import kokkos.simd;
+import kokkos.simd_impl;
+#else
+#include <Kokkos_SIMD.hpp>
+#endif
+#include <SIMDTesting_Utilities.hpp>
+
+template <class Abi, class BinaryOp, class T>
+void host_check_arithmetic_op_vector_vector(
+    BinaryOp binary_op, Kokkos::Experimental::basic_simd<T, Abi> first_arg,
+    Kokkos::Experimental::basic_simd<T, Abi> const& second_arg,
+    Kokkos::Experimental::Impl::simd_size_t nlanes) {
+  using simd_type = Kokkos::Experimental::basic_simd<T, Abi>;
+  using size_type = Kokkos::Experimental::Impl::simd_size_t;
+
+  constexpr size_type width = simd_type::size();
+  T expected_val[width];
+  for (size_type lane = 0; lane < width; ++lane) {
+    expected_val[lane] = binary_op.on_host(first_arg[lane], second_arg[lane]);
+  }
+
+  simd_type expected_result =
+      Kokkos::Experimental::simd_unchecked_load<simd_type>(
+          expected_val, Kokkos::Experimental::simd_flag_default);
+  simd_type const computed_result = binary_op.on_host(first_arg, second_arg);
+  host_check_equality(expected_result, computed_result, nlanes);
+}
+
+template <class Abi, class BinaryOp, class T>
+void host_check_arithmetic_op_vector_scalar(
+    BinaryOp binary_op, Kokkos::Experimental::basic_simd<T, Abi> first_arg,
+    T second_arg, Kokkos::Experimental::Impl::simd_size_t nlanes) {
+  using simd_type = Kokkos::Experimental::basic_simd<T, Abi>;
+  using size_type = Kokkos::Experimental::Impl::simd_size_t;
+
+  constexpr size_type width = simd_type::size();
+  T expected_val[width];
+  for (size_type lane = 0; lane < width; ++lane) {
+    expected_val[lane] = binary_op.on_host(first_arg[lane], second_arg);
+  }
+
+  simd_type expected_result =
+      Kokkos::Experimental::simd_unchecked_load<simd_type>(
+          expected_val, Kokkos::Experimental::simd_flag_default);
+  simd_type const computed_result = binary_op.on_host(first_arg, second_arg);
+  host_check_equality(expected_result, computed_result, nlanes);
+}
+
+template <class Abi, class BinaryOp, class T>
+void host_check_arithmetic_op_scalar_vector(
+    BinaryOp binary_op, T first_arg,
+    Kokkos::Experimental::basic_simd<T, Abi> const& second_arg,
+    Kokkos::Experimental::Impl::simd_size_t nlanes) {
+  using simd_type = Kokkos::Experimental::basic_simd<T, Abi>;
+  using size_type = Kokkos::Experimental::Impl::simd_size_t;
+
+  constexpr size_type width = simd_type::size();
+  T expected_val[width];
+  for (size_type lane = 0; lane < width; ++lane) {
+    expected_val[lane] = binary_op.on_host(first_arg, second_arg[lane]);
+  }
+
+  simd_type expected_result =
+      Kokkos::Experimental::simd_unchecked_load<simd_type>(
+          expected_val, Kokkos::Experimental::simd_flag_default);
+  simd_type const computed_result = binary_op.on_host(first_arg, second_arg);
+  host_check_equality(expected_result, computed_result, nlanes);
+}
+
+template <class Abi, class Loader, class BinaryOp, class T>
+void host_check_arithmetic_op_one_loader(
+    BinaryOp binary_op, Kokkos::Experimental::Impl::simd_size_t n,
+    T const* first_args, T const* second_args) {
+  Loader loader;
+  using simd_type = Kokkos::Experimental::basic_simd<T, Abi>;
+  using size_type = Kokkos::Experimental::Impl::simd_size_t;
+
+  constexpr size_type width = simd_type::size();
+  for (size_type i = 0; i < n; i += width) {
+    const size_type nremaining = n - i;
+    const size_type nlanes     = Kokkos::min(nremaining, width);
+    if ((std::is_same_v<BinaryOp, divides> ||
+         std::is_same_v<BinaryOp, divides_eq>)&&nremaining < width)
+      continue;
+
+    simd_type first_arg;
+    bool const loaded_first_arg =
+        loader.host_load(first_args + i, nlanes, first_arg);
+
+    simd_type second_arg;
+    bool const loaded_second_arg =
+        loader.host_load(second_args + i, nlanes, second_arg);
+
+    if (!(loaded_first_arg && loaded_second_arg)) continue;
+
+    T first_scalar_arg  = first_args[i];
+    T second_scalar_arg = second_args[i];
+    host_check_arithmetic_op_vector_vector(binary_op, first_arg, second_arg,
+                                           nlanes);
+    host_check_arithmetic_op_vector_scalar(binary_op, first_arg,
+                                           second_scalar_arg, nlanes);
+    if constexpr (!(std::is_same_v<BinaryOp, plus_eq> ||
+                    std::is_same_v<BinaryOp, minus_eq> ||
+                    std::is_same_v<BinaryOp, multiplies_eq> ||
+                    std::is_same_v<BinaryOp, divides_eq>)) {
+      host_check_arithmetic_op_scalar_vector(binary_op, first_scalar_arg,
+                                             second_arg, nlanes);
+    }
+  }
+}
+
+template <class Abi, class Op, class... T>
+inline void host_check_arithmetic_op_all_loaders(
+    Op op, Kokkos::Experimental::Impl::simd_size_t n, T const*... args) {
+  host_check_arithmetic_op_one_loader<Abi, load_element_aligned>(op, n,
+                                                                 args...);
+  host_check_arithmetic_op_one_loader<Abi, load_masked>(op, n, args...);
+  host_check_arithmetic_op_one_loader<Abi, load_as_scalars>(op, n, args...);
+  host_check_arithmetic_op_one_loader<Abi, load_vector_aligned>(op, n, args...);
+}
+
+template <typename Abi, typename DataType, size_t n>
+inline void host_check_all_arithmetic_ops(const DataType (&first_args)[n],
+                                          const DataType (&second_args)[n]) {
+  host_check_arithmetic_op_all_loaders<Abi>(plus(), n, first_args, second_args);
+  host_check_arithmetic_op_all_loaders<Abi>(plus_eq(), n, first_args,
+                                            second_args);
+  host_check_arithmetic_op_all_loaders<Abi>(minus(), n, first_args,
+                                            second_args);
+  host_check_arithmetic_op_all_loaders<Abi>(minus_eq(), n, first_args,
+                                            second_args);
+  host_check_arithmetic_op_all_loaders<Abi>(multiplies(), n, first_args,
+                                            second_args);
+  host_check_arithmetic_op_all_loaders<Abi>(multiplies_eq(), n, first_args,
+                                            second_args);
+  host_check_arithmetic_op_all_loaders<Abi>(divides(), n, first_args,
+                                            second_args);
+  host_check_arithmetic_op_all_loaders<Abi>(divides_eq(), n, first_args,
+                                            second_args);
+}
+
+template <typename Abi, typename DataType>
+inline void host_check_arithmetic_ops() {
+  if constexpr (is_simd_avail_v<DataType, Abi>) {
+    constexpr size_t alignment =
+        Kokkos::Experimental::basic_simd<DataType, Abi>::size() *
+        sizeof(DataType);
+
+    if constexpr (!std::is_integral_v<DataType>) {
+      alignas(alignment) DataType const first_args[] = {
+          0.1, 0.4, 0.5,  0.7, 1.0, 1.5,  -2.0, 10.0,
+          0.0, 1.2, -2.8, 3.0, 4.0, -0.1, 5.0,  -0.2};
+      alignas(alignment) DataType const second_args[] = {
+          1.0,  0.2,  1.1,  1.8, -0.1,  -3.0, -2.4, 1.0,
+          13.0, -3.2, -2.1, 3.0, -15.0, -0.5, -0.2, -0.2};
+      host_check_all_arithmetic_ops<Abi>(first_args, second_args);
+    } else {
+      if constexpr (std::is_signed_v<DataType>) {
+        alignas(alignment) DataType const first_args[] = {
+            1, 2, -1, 10, 0, 1, -2, 10, 0, 1, -2, -3, 7, 4, -9, -15};
+        alignas(alignment) DataType const second_args[] = {
+            1, 2, 1, 1, 1, -3, -2, 1, 13, -3, -2, 10, -15, 7, 2, -10};
+        host_check_all_arithmetic_ops<Abi>(first_args, second_args);
+      } else {
+        alignas(alignment) DataType const first_args[] = {
+            1, 2, 1, 10, 0, 1, 2, 10, 0, 1, 2, 11, 5, 8, 2, 14};
+        alignas(alignment) DataType const second_args[] = {
+            1, 2, 1, 1, 1, 3, 2, 1, 13, 3, 2, 3, 6, 20, 5, 14};
+        host_check_all_arithmetic_ops<Abi>(first_args, second_args);
+      }
+    }
+  }
+}
+
+template <typename Abi, typename... DataTypes>
+inline void host_check_arithmetic_ops_all_types(
+    Kokkos::Experimental::Impl::data_types<DataTypes...>) {
+  (host_check_arithmetic_ops<Abi, DataTypes>(), ...);
+}
+
+template <typename... Abis>
+inline void host_check_arithmetic_ops_all_abis(
+    Kokkos::Experimental::Impl::abi_set<Abis...>) {
+  using DataTypes = Kokkos::Experimental::Impl::data_type_set;
+  (host_check_arithmetic_ops_all_types<Abis>(DataTypes()), ...);
+}
+
+template <class Abi, class BinaryOp, class T>
+KOKKOS_INLINE_FUNCTION void device_check_arithmetic_op_vector_vector(
+    BinaryOp binary_op, Kokkos::Experimental::basic_simd<T, Abi> first_arg,
+    Kokkos::Experimental::basic_simd<T, Abi> const& second_arg,
+    Kokkos::Experimental::Impl::simd_size_t nlanes) {
+  using simd_type = Kokkos::Experimental::basic_simd<T, Abi>;
+  using size_type = Kokkos::Experimental::Impl::simd_size_t;
+
+  constexpr size_type width = simd_type::size();
+  T expected_val[width];
+  for (size_type lane = 0; lane < width; ++lane) {
+    expected_val[lane] = binary_op.on_device(first_arg[lane], second_arg[lane]);
+  }
+
+  simd_type expected_result =
+      Kokkos::Experimental::simd_unchecked_load<simd_type>(
+          expected_val, Kokkos::Experimental::simd_flag_default);
+  simd_type const computed_result = binary_op.on_device(first_arg, second_arg);
+  device_check_equality(expected_result, computed_result, nlanes);
+}
+
+template <class Abi, class BinaryOp, class T>
+KOKKOS_INLINE_FUNCTION void device_check_arithmetic_op_vector_scalar(
+    BinaryOp binary_op, Kokkos::Experimental::basic_simd<T, Abi> first_arg,
+    T second_arg, Kokkos::Experimental::Impl::simd_size_t nlanes) {
+  using simd_type = Kokkos::Experimental::basic_simd<T, Abi>;
+  using size_type = Kokkos::Experimental::Impl::simd_size_t;
+
+  constexpr size_type width = simd_type::size();
+  T expected_val[width];
+  for (size_type lane = 0; lane < width; ++lane) {
+    expected_val[lane] = binary_op.on_device(first_arg[lane], second_arg);
+  }
+
+  simd_type expected_result =
+      Kokkos::Experimental::simd_unchecked_load<simd_type>(
+          expected_val, Kokkos::Experimental::simd_flag_default);
+  simd_type const computed_result = binary_op.on_device(first_arg, second_arg);
+  device_check_equality(expected_result, computed_result, nlanes);
+}
+
+template <class Abi, class BinaryOp, class T>
+KOKKOS_INLINE_FUNCTION void device_check_arithmetic_op_scalar_vector(
+    BinaryOp binary_op, T first_arg,
+    Kokkos::Experimental::basic_simd<T, Abi> const& second_arg,
+    Kokkos::Experimental::Impl::simd_size_t nlanes) {
+  using simd_type = Kokkos::Experimental::basic_simd<T, Abi>;
+  using size_type = Kokkos::Experimental::Impl::simd_size_t;
+
+  constexpr size_type width = simd_type::size();
+  T expected_val[width];
+  for (size_type lane = 0; lane < width; ++lane) {
+    expected_val[lane] = binary_op.on_device(first_arg, second_arg[lane]);
+  }
+
+  simd_type expected_result =
+      Kokkos::Experimental::simd_unchecked_load<simd_type>(
+          expected_val, Kokkos::Experimental::simd_flag_default);
+  simd_type const computed_result = binary_op.on_device(first_arg, second_arg);
+  device_check_equality(expected_result, computed_result, nlanes);
+}
+
+template <class Abi, class Loader, class BinaryOp, class T>
+KOKKOS_INLINE_FUNCTION void device_check_arithmetic_op_one_loader(
+    BinaryOp binary_op, Kokkos::Experimental::Impl::simd_size_t n,
+    T const* first_args, T const* second_args) {
+  Loader loader;
+  using simd_type = Kokkos::Experimental::basic_simd<T, Abi>;
+  using size_type = Kokkos::Experimental::Impl::simd_size_t;
+
+  constexpr size_type width = simd_type::size();
+  for (size_type i = 0; i < n; i += width) {
+    const size_type nremaining = n - i;
+    const size_type nlanes     = Kokkos::min(nremaining, width);
+    if ((std::is_same_v<BinaryOp, divides> ||
+         std::is_same_v<BinaryOp, divides_eq>)&&nremaining < width)
+      continue;
+
+    simd_type first_arg;
+    bool const loaded_first_arg =
+        loader.device_load(first_args + i, nlanes, first_arg);
+
+    simd_type second_arg;
+    bool const loaded_second_arg =
+        loader.device_load(second_args + i, nlanes, second_arg);
+
+    if (!(loaded_first_arg && loaded_second_arg)) continue;
+
+    T first_scalar_arg  = first_args[i];
+    T second_scalar_arg = second_args[i];
+    device_check_arithmetic_op_vector_vector(binary_op, first_arg, second_arg,
+                                             nlanes);
+    device_check_arithmetic_op_vector_scalar(binary_op, first_arg,
+                                             second_scalar_arg, nlanes);
+    if constexpr (!(std::is_same_v<BinaryOp, plus_eq> ||
+                    std::is_same_v<BinaryOp, minus_eq> ||
+                    std::is_same_v<BinaryOp, multiplies_eq> ||
+                    std::is_same_v<BinaryOp, divides_eq>)) {
+      device_check_arithmetic_op_scalar_vector(binary_op, first_scalar_arg,
+                                               second_arg, nlanes);
+    }
+  }
+}
+
+template <typename Abi, typename Op, typename... T>
+KOKKOS_INLINE_FUNCTION void device_check_arithmetic_op_all_loaders(
+    Op op, Kokkos::Experimental::Impl::simd_size_t n, T const*... args) {
+  device_check_arithmetic_op_one_loader<Abi, load_element_aligned>(op, n,
+                                                                   args...);
+  device_check_arithmetic_op_one_loader<Abi, load_masked>(op, n, args...);
+  device_check_arithmetic_op_one_loader<Abi, load_as_scalars>(op, n, args...);
+  device_check_arithmetic_op_one_loader<Abi, load_vector_aligned>(op, n,
+                                                                  args...);
+}
+
+template <typename Abi, typename DataType, size_t n>
+KOKKOS_INLINE_FUNCTION void device_check_all_arithmetic_ops(
+    const DataType (&first_args)[n], const DataType (&second_args)[n]) {
+  device_check_arithmetic_op_all_loaders<Abi>(plus(), n, first_args,
+                                              second_args);
+  device_check_arithmetic_op_all_loaders<Abi>(plus_eq(), n, first_args,
+                                              second_args);
+  device_check_arithmetic_op_all_loaders<Abi>(minus(), n, first_args,
+                                              second_args);
+  device_check_arithmetic_op_all_loaders<Abi>(minus_eq(), n, first_args,
+                                              second_args);
+  device_check_arithmetic_op_all_loaders<Abi>(multiplies(), n, first_args,
+                                              second_args);
+  device_check_arithmetic_op_all_loaders<Abi>(multiplies_eq(), n, first_args,
+                                              second_args);
+  device_check_arithmetic_op_all_loaders<Abi>(divides(), n, first_args,
+                                              second_args);
+  device_check_arithmetic_op_all_loaders<Abi>(divides_eq(), n, first_args,
+                                              second_args);
+}
+
+template <typename Abi, typename DataType>
+KOKKOS_INLINE_FUNCTION void device_check_arithmetic_ops() {
+  if constexpr (is_simd_avail_v<DataType, Abi>) {
+    constexpr size_t alignment =
+        Kokkos::Experimental::basic_simd<DataType, Abi>::size() *
+        sizeof(DataType);
+
+    if constexpr (!std::is_integral_v<DataType>) {
+      alignas(alignment) DataType const first_args[] = {
+          0.1, 0.4, 0.5,  0.7, 1.0, 1.5,  -2.0, 10.0,
+          0.0, 1.2, -2.8, 3.0, 4.0, -0.1, 5.0,  -0.2};
+      alignas(alignment) DataType const second_args[] = {
+          1.0,  0.2,  1.1,  1.8, -0.1,  -3.0, -2.4, 1.0,
+          13.0, -3.2, -2.1, 3.0, -15.0, -0.5, -0.2, -0.2};
+      device_check_all_arithmetic_ops<Abi>(first_args, second_args);
+    } else {
+      if constexpr (std::is_signed_v<DataType>) {
+        alignas(alignment) DataType const first_args[] = {
+            1, 2, -1, 10, 0, 1, -2, 10, 0, 1, -2, -3, 7, 4, -9, -15};
+        alignas(alignment) DataType const second_args[] = {
+            1, 2, 1, 1, 1, -3, -2, 1, 13, -3, -2, 10, -15, 7, 2, -10};
+        device_check_all_arithmetic_ops<Abi>(first_args, second_args);
+      } else {
+        alignas(alignment) DataType const first_args[] = {
+            1, 2, 1, 10, 0, 1, 2, 10, 0, 1, 2, 11, 5, 8, 2, 14};
+        alignas(alignment) DataType const second_args[] = {
+            1, 2, 1, 1, 1, 3, 2, 1, 13, 3, 2, 3, 6, 20, 5, 14};
+        device_check_all_arithmetic_ops<Abi>(first_args, second_args);
+      }
+    }
+  }
+}
+
+template <typename Abi, typename... DataTypes>
+KOKKOS_INLINE_FUNCTION void device_check_arithmetic_ops_all_types(
+    Kokkos::Experimental::Impl::data_types<DataTypes...>) {
+  (device_check_arithmetic_ops<Abi, DataTypes>(), ...);
+}
+
+template <typename... Abis>
+KOKKOS_INLINE_FUNCTION void device_check_arithmetic_ops_all_abis(
+    Kokkos::Experimental::Impl::abi_set<Abis...>) {
+  using DataTypes = Kokkos::Experimental::Impl::data_type_set;
+  (device_check_arithmetic_ops_all_types<Abis>(DataTypes()), ...);
+}
+
+class simd_device_arithmetic_ops_functor {
+ public:
+  KOKKOS_INLINE_FUNCTION void operator()(int) const {
+    device_check_arithmetic_ops_all_abis(
+        Kokkos::Experimental::Impl::device_abi_set());
+  }
+};
+
+TEST(simd, host_arithmetic_ops) {
+  host_check_arithmetic_ops_all_abis(
+      Kokkos::Experimental::Impl::host_abi_set());
+}
+
+TEST(simd, device_arithmetic_ops) {
+#if defined(KOKKOS_IMPL_32BIT)
+  // FIXME_GCC: Floating point comparisons fail in a 32-bit build
+  // See https://github.com/kokkos/kokkos/pull/7912#issuecomment-2747713935
+  GTEST_SKIP()
+      << "skipping due to a GCC bug associated with the computation of "
+         "floating-point values in a 32-bit build.";
+#endif
+#if defined(KOKKOS_ENABLE_OPENACC) && \
+    defined(KOKKOS_COMPILER_CLANG)  // FIXME_CLACC
+  GTEST_SKIP()
+      << "skipping because of a non-deterministic failure reporting: "
+         "Failure to synchronize stream (nil): Error in "
+         "cuStreamSynchronize: an illegal memory access was encountered";
+#endif
+  Kokkos::parallel_for(1, simd_device_arithmetic_ops_functor());
+  Kokkos::fence();
+}
+
+#endif
diff --git a/lib/kokkos/simd/unit_tests/include/TestSIMD_BitwiseOps.hpp b/lib/kokkos/simd/unit_tests/include/TestSIMD_BitwiseOps.hpp
index c865e90481c..efc3fa5a1e5 100644
--- a/lib/kokkos/simd/unit_tests/include/TestSIMD_BitwiseOps.hpp
+++ b/lib/kokkos/simd/unit_tests/include/TestSIMD_BitwiseOps.hpp
@@ -297,7 +297,7 @@ KOKKOS_INLINE_FUNCTION void device_check_bitwise_ops() {
     constexpr int signed_half_shift =
         std::is_signed_v<DataType> ? half_shift - 1 : half_shift;
     constexpr DataType lo_set =
-        Kokkos::Experimental::finite_max_v<DataType> >> signed_half_shift;
+        Kokkos::finite_max_v<DataType> >> signed_half_shift;
     constexpr DataType hi_set = ~lo_set;
 #else
     constexpr DataType hi_set = all_set << half_shift;
diff --git a/lib/kokkos/simd/unit_tests/include/TestSIMD_Construction.hpp b/lib/kokkos/simd/unit_tests/include/TestSIMD_Construction.hpp
index cf1d8d1516e..6700afc496c 100644
--- a/lib/kokkos/simd/unit_tests/include/TestSIMD_Construction.hpp
+++ b/lib/kokkos/simd/unit_tests/include/TestSIMD_Construction.hpp
@@ -27,7 +27,23 @@ inline void host_test_simd_traits() {
   static_assert(std::is_nothrow_move_assignable_v<simd_type>);
   static_assert(std::is_nothrow_move_constructible_v<simd_type>);
 
+  constexpr size_t alignment = simd_type::size() * sizeof(DataType);
+
+  alignas(alignment) DataType values[simd_type::size()] = {};
+
+  typename simd_type::mask_type mask(true);
+
   simd_type default_simd, result;
+  [[maybe_unused]] simd_type ptr_simd(values);
+  [[maybe_unused]] simd_type ptr_flag_simd(
+      values, Kokkos::Experimental::simd_flag_default);
+  [[maybe_unused]] simd_type ptr_flag_aligned_simd(
+      values, Kokkos::Experimental::simd_flag_aligned);
+  [[maybe_unused]] simd_type ptr_mask_simd(values, mask);
+  [[maybe_unused]] simd_type ptr_mask_flag_simd(
+      values, mask, Kokkos::Experimental::simd_flag_default);
+  [[maybe_unused]] simd_type ptr_mask_flag_aligned_simd(
+      values, mask, Kokkos::Experimental::simd_flag_aligned);
   simd_type test_simd(KOKKOS_LAMBDA(std::size_t i) { return (i % 2 == 0); });
   simd_type copy_simd(test_simd);
   simd_type move_simd(std::move(copy_simd));
@@ -141,7 +157,23 @@ template <typename Abi, typename DataType>
 KOKKOS_INLINE_FUNCTION void device_test_simd_traits() {
   using simd_type = Kokkos::Experimental::basic_simd<DataType, Abi>;
 
+  constexpr size_t alignment = simd_type::size() * sizeof(DataType);
+
+  alignas(alignment) DataType values[simd_type::size()] = {};
+
+  typename simd_type::mask_type mask(true);
+
   simd_type default_simd, result;
+  [[maybe_unused]] simd_type ptr_simd(values);
+  [[maybe_unused]] simd_type ptr_flag_simd(
+      values, Kokkos::Experimental::simd_flag_default);
+  [[maybe_unused]] simd_type ptr_flag_aligned_simd(
+      values, Kokkos::Experimental::simd_flag_aligned);
+  [[maybe_unused]] simd_type ptr_mask_simd(values, mask);
+  [[maybe_unused]] simd_type ptr_mask_flag_simd(
+      values, mask, Kokkos::Experimental::simd_flag_default);
+  [[maybe_unused]] simd_type ptr_mask_flag_aligned_simd(
+      values, mask, Kokkos::Experimental::simd_flag_aligned);
   simd_type test_simd(KOKKOS_LAMBDA(std::size_t i) { return (i % 2 == 0); });
   simd_type copy_simd(test_simd);
   simd_type move_simd(std::move(copy_simd));
diff --git a/lib/kokkos/simd/unit_tests/include/TestSIMD_LoadStore.hpp b/lib/kokkos/simd/unit_tests/include/TestSIMD_LoadStore.hpp
index 4f80ebaa434..264a2f805d9 100644
--- a/lib/kokkos/simd/unit_tests/include/TestSIMD_LoadStore.hpp
+++ b/lib/kokkos/simd/unit_tests/include/TestSIMD_LoadStore.hpp
@@ -13,7 +13,7 @@ import kokkos.simd_impl;
 #endif
 #include <SIMDTesting_Utilities.hpp>
 
-template <typename SimdType, typename... Args>
+template <bool UsePartialLoad, typename SimdType, typename... Args>
 inline void host_test_simd_load(SimdType const& init, SimdType const& expected,
                                 Args... args) {
   using data_type = typename SimdType::value_type;
@@ -27,7 +27,7 @@ inline void host_test_simd_load(SimdType const& init, SimdType const& expected,
 
   SimdType result;
 
-  if constexpr (sizeof...(args) > 1) {
+  if constexpr (UsePartialLoad) {
     result = simd_partial_load(arr, args...);
   } else {
     if constexpr (std::is_same_v<Kokkos::Experimental::simd_abi::Impl::
@@ -47,7 +47,43 @@ inline void host_test_simd_load(SimdType const& init, SimdType const& expected,
   }
 }
 
-template <typename SimdType, typename... Args>
+template <bool UsePartialLoad, typename SimdType, typename... Args>
+inline void host_test_simd_unaligned_load(SimdType const& init,
+                                          SimdType const& expected,
+                                          Args... args) {
+  using data_type = typename SimdType::value_type;
+  using abi_type  = typename SimdType::abi_type;
+
+  constexpr size_t alignment =
+      SimdType::size() * sizeof(typename SimdType::value_type);
+
+  alignas(alignment)
+      typename SimdType::value_type arr[SimdType::size() + 1] = {0};
+  simd_unchecked_store(init, arr + 1, Kokkos::Experimental::simd_flag_default);
+
+  SimdType result;
+
+  if constexpr (UsePartialLoad) {
+    result = simd_partial_load(arr + 1, args...);
+  } else {
+    if constexpr (std::is_same_v<Kokkos::Experimental::simd_abi::Impl::
+                                     host_fixed_native<data_type>,
+                                 abi_type>) {
+      result = Kokkos::Experimental::simd_unchecked_load(arr + 1, args...);
+    } else {
+      result =
+          Kokkos::Experimental::simd_unchecked_load<SimdType>(arr + 1, args...);
+    }
+  }
+
+  auto mask = (result == expected);
+  for (Kokkos::Experimental::Impl::simd_size_t i = 0; i < SimdType::size();
+       ++i) {
+    EXPECT_TRUE(mask[i]);
+  }
+}
+
+template <bool UsePartialLoad, typename SimdType, typename... Args>
 inline void host_test_simd_store(SimdType const& init, SimdType const& expected,
                                  Args... args) {
   constexpr size_t alignment =
@@ -55,7 +91,7 @@ inline void host_test_simd_store(SimdType const& init, SimdType const& expected,
 
   alignas(alignment) typename SimdType::value_type arr[SimdType::size()] = {0};
 
-  if constexpr (sizeof...(args) > 1) {
+  if constexpr (UsePartialLoad) {
     simd_partial_store(init, arr, args...);
   } else {
     simd_unchecked_store(init, arr, args...);
@@ -67,6 +103,28 @@ inline void host_test_simd_store(SimdType const& init, SimdType const& expected,
   }
 }
 
+template <bool UsePartialLoad, typename SimdType, typename... Args>
+inline void host_test_simd_unaligned_store(SimdType const& init,
+                                           SimdType const& expected,
+                                           Args... args) {
+  constexpr size_t alignment =
+      SimdType::size() * sizeof(typename SimdType::value_type);
+
+  alignas(alignment)
+      typename SimdType::value_type arr[SimdType::size() + 1] = {0};
+
+  if constexpr (UsePartialLoad) {
+    simd_partial_store(init, arr + 1, args...);
+  } else {
+    simd_unchecked_store(init, arr + 1, args...);
+  }
+
+  for (Kokkos::Experimental::Impl::simd_size_t i = 0; i < SimdType::size();
+       ++i) {
+    EXPECT_EQ(arr[i + 1], expected[i]);
+  }
+}
+
 template <typename Abi, typename DataType>
 inline void host_test_simd_loadstore() {
   using simd_type = Kokkos::Experimental::basic_simd<DataType, Abi>;
@@ -78,23 +136,63 @@ inline void host_test_simd_loadstore() {
     return (i % 2 == 0) ? (i + 1) * 12 : DataType();
   });
 
-  host_test_simd_store(expected, expected,
-                       Kokkos::Experimental::simd_flag_default);
-  host_test_simd_store(expected, expected,
-                       Kokkos::Experimental::simd_flag_aligned);
-  host_test_simd_store(expected, expected_masked, mask,
-                       Kokkos::Experimental::simd_flag_default);
-  host_test_simd_store(expected, expected_masked, mask,
-                       Kokkos::Experimental::simd_flag_aligned);
-
-  host_test_simd_load(expected, expected,
-                      Kokkos::Experimental::simd_flag_default);
-  host_test_simd_load(expected, expected,
-                      Kokkos::Experimental::simd_flag_aligned);
-  host_test_simd_load(expected, expected_masked, mask,
-                      Kokkos::Experimental::simd_flag_default);
-  host_test_simd_load(expected, expected_masked, mask,
-                      Kokkos::Experimental::simd_flag_aligned);
+  // unchecked_store
+  host_test_simd_store<false>(expected, expected);
+  host_test_simd_unaligned_store<false>(expected, expected);
+  host_test_simd_store<false>(expected, expected,
+                              Kokkos::Experimental::simd_flag_default);
+  host_test_simd_unaligned_store<false>(
+      expected, expected, Kokkos::Experimental::simd_flag_default);
+  host_test_simd_store<false>(expected, expected,
+                              Kokkos::Experimental::simd_flag_aligned);
+
+  host_test_simd_store<false>(expected, expected_masked, mask);
+  host_test_simd_unaligned_store<false>(expected, expected_masked, mask);
+  host_test_simd_store<false>(expected, expected_masked, mask,
+                              Kokkos::Experimental::simd_flag_default);
+  host_test_simd_unaligned_store<false>(
+      expected, expected_masked, mask, Kokkos::Experimental::simd_flag_default);
+  host_test_simd_store<false>(expected, expected_masked, mask,
+                              Kokkos::Experimental::simd_flag_aligned);
+
+  // partial_store
+  host_test_simd_store<true>(expected, expected_masked, mask);
+  host_test_simd_unaligned_store<true>(expected, expected_masked, mask);
+  host_test_simd_store<true>(expected, expected_masked, mask,
+                             Kokkos::Experimental::simd_flag_default);
+  host_test_simd_unaligned_store<true>(expected, expected_masked, mask,
+                                       Kokkos::Experimental::simd_flag_default);
+  host_test_simd_store<true>(expected, expected_masked, mask,
+                             Kokkos::Experimental::simd_flag_aligned);
+
+  // unchecked_load
+  host_test_simd_load<false>(expected, expected);
+  host_test_simd_unaligned_load<false>(expected, expected);
+  host_test_simd_load<false>(expected, expected,
+                             Kokkos::Experimental::simd_flag_default);
+  host_test_simd_unaligned_load<false>(expected, expected,
+                                       Kokkos::Experimental::simd_flag_default);
+  host_test_simd_load<false>(expected, expected,
+                             Kokkos::Experimental::simd_flag_aligned);
+
+  host_test_simd_load<false>(expected, expected_masked, mask);
+  host_test_simd_unaligned_load<false>(expected, expected_masked, mask);
+  host_test_simd_load<false>(expected, expected_masked, mask,
+                             Kokkos::Experimental::simd_flag_default);
+  host_test_simd_unaligned_load<false>(expected, expected_masked, mask,
+                                       Kokkos::Experimental::simd_flag_default);
+  host_test_simd_load<false>(expected, expected_masked, mask,
+                             Kokkos::Experimental::simd_flag_aligned);
+
+  // partial_load
+  host_test_simd_load<true>(expected, expected_masked, mask);
+  host_test_simd_unaligned_load<true>(expected, expected_masked, mask);
+  host_test_simd_load<true>(expected, expected_masked, mask,
+                            Kokkos::Experimental::simd_flag_default);
+  host_test_simd_unaligned_load<true>(expected, expected_masked, mask,
+                                      Kokkos::Experimental::simd_flag_default);
+  host_test_simd_load<true>(expected, expected_masked, mask,
+                            Kokkos::Experimental::simd_flag_aligned);
 }
 
 template <typename Abi, typename DataType>
@@ -117,7 +215,7 @@ inline void host_check_loadstore_all_abis(
   (host_check_loadstore_all_types<Abis>(DataTypes()), ...);
 }
 
-template <typename SimdType, typename... Args>
+template <bool UsePartialLoad, typename SimdType, typename... Args>
 KOKKOS_INLINE_FUNCTION void device_test_simd_load(SimdType const& init,
                                                   SimdType const& expected,
                                                   Args... args) {
@@ -132,7 +230,7 @@ KOKKOS_INLINE_FUNCTION void device_test_simd_load(SimdType const& init,
 
   SimdType result;
 
-  if constexpr (sizeof...(args) > 1) {
+  if constexpr (UsePartialLoad) {
     result = simd_partial_load(arr, args...);
   } else {
     if constexpr (std::is_same_v<Kokkos::Experimental::simd_abi::Impl::
@@ -148,7 +246,38 @@ KOKKOS_INLINE_FUNCTION void device_test_simd_load(SimdType const& init,
   device_check_equality(result, expected, SimdType::size());
 }
 
-template <typename SimdType, typename... Args>
+template <bool UsePartialLoad, typename SimdType, typename... Args>
+KOKKOS_INLINE_FUNCTION void device_test_simd_unaligned_load(
+    SimdType const& init, SimdType const& expected, Args... args) {
+  using data_type = typename SimdType::value_type;
+  using abi_type  = typename SimdType::abi_type;
+
+  constexpr size_t alignment =
+      SimdType::size() * sizeof(typename SimdType::value_type);
+
+  alignas(alignment)
+      typename SimdType::value_type arr[SimdType::size() + 1] = {0};
+  simd_unchecked_store(init, arr + 1, Kokkos::Experimental::simd_flag_default);
+
+  SimdType result;
+
+  if constexpr (UsePartialLoad) {
+    result = simd_partial_load(arr + 1, args...);
+  } else {
+    if constexpr (std::is_same_v<Kokkos::Experimental::simd_abi::Impl::
+                                     host_fixed_native<data_type>,
+                                 abi_type>) {
+      result = Kokkos::Experimental::simd_unchecked_load(arr + 1, args...);
+    } else {
+      result =
+          Kokkos::Experimental::simd_unchecked_load<SimdType>(arr + 1, args...);
+    }
+  }
+
+  device_check_equality(result, expected, SimdType::size());
+}
+
+template <bool UsePartialLoad, typename SimdType, typename... Args>
 KOKKOS_INLINE_FUNCTION void device_test_simd_store(SimdType const& init,
                                                    SimdType const& expected,
                                                    Args... args) {
@@ -157,7 +286,7 @@ KOKKOS_INLINE_FUNCTION void device_test_simd_store(SimdType const& init,
 
   alignas(alignment) typename SimdType::value_type arr[SimdType::size()] = {0};
 
-  if constexpr (sizeof...(args) > 1) {
+  if constexpr (UsePartialLoad) {
     simd_partial_store(init, arr, args...);
   } else {
     simd_unchecked_store(init, arr, args...);
@@ -170,6 +299,28 @@ KOKKOS_INLINE_FUNCTION void device_test_simd_store(SimdType const& init,
   }
 }
 
+template <bool UsePartialLoad, typename SimdType, typename... Args>
+KOKKOS_INLINE_FUNCTION void device_test_simd_unaligned_store(
+    SimdType const& init, SimdType const& expected, Args... args) {
+  constexpr size_t alignment =
+      SimdType::size() * sizeof(typename SimdType::value_type);
+
+  alignas(alignment)
+      typename SimdType::value_type arr[SimdType::size() + 1] = {0};
+
+  if constexpr (UsePartialLoad) {
+    simd_partial_store(init, arr + 1, args...);
+  } else {
+    simd_unchecked_store(init, arr + 1, args...);
+  }
+
+  kokkos_checker checker;
+  for (Kokkos::Experimental::Impl::simd_size_t i = 0; i < SimdType::size();
+       ++i) {
+    checker.equality(arr[i + 1], expected[i]);
+  }
+}
+
 template <typename Abi, typename DataType>
 KOKKOS_INLINE_FUNCTION void device_test_simd_loadstore() {
   using simd_type = Kokkos::Experimental::basic_simd<DataType, Abi>;
@@ -180,23 +331,63 @@ KOKKOS_INLINE_FUNCTION void device_test_simd_loadstore() {
   simd_type expected_masked(
       [=](std::size_t i) { return (mask[i]) ? (i + 1) * 12 : DataType(); });
 
-  device_test_simd_store(expected, expected,
-                         Kokkos::Experimental::simd_flag_default);
-  device_test_simd_store(expected, expected,
-                         Kokkos::Experimental::simd_flag_aligned);
-  device_test_simd_store(expected, expected_masked, mask,
-                         Kokkos::Experimental::simd_flag_default);
-  device_test_simd_store(expected, expected_masked, mask,
-                         Kokkos::Experimental::simd_flag_aligned);
-
-  device_test_simd_load(expected, expected,
-                        Kokkos::Experimental::simd_flag_default);
-  device_test_simd_load(expected, expected,
-                        Kokkos::Experimental::simd_flag_aligned);
-  device_test_simd_load(expected, expected_masked, mask,
-                        Kokkos::Experimental::simd_flag_default);
-  device_test_simd_load(expected, expected_masked, mask,
-                        Kokkos::Experimental::simd_flag_aligned);
+  // unchecked_store
+  device_test_simd_store<false>(expected, expected);
+  device_test_simd_unaligned_store<false>(expected, expected);
+  device_test_simd_store<false>(expected, expected,
+                                Kokkos::Experimental::simd_flag_default);
+  device_test_simd_unaligned_store<false>(
+      expected, expected, Kokkos::Experimental::simd_flag_default);
+  device_test_simd_store<false>(expected, expected,
+                                Kokkos::Experimental::simd_flag_aligned);
+
+  device_test_simd_store<false>(expected, expected_masked, mask);
+  device_test_simd_unaligned_store<false>(expected, expected_masked, mask);
+  device_test_simd_store<false>(expected, expected_masked, mask,
+                                Kokkos::Experimental::simd_flag_default);
+  device_test_simd_unaligned_store<false>(
+      expected, expected_masked, mask, Kokkos::Experimental::simd_flag_default);
+  device_test_simd_store<false>(expected, expected_masked, mask,
+                                Kokkos::Experimental::simd_flag_aligned);
+
+  // partial_store
+  device_test_simd_store<true>(expected, expected_masked, mask);
+  device_test_simd_unaligned_store<true>(expected, expected_masked, mask);
+  device_test_simd_store<true>(expected, expected_masked, mask,
+                               Kokkos::Experimental::simd_flag_default);
+  device_test_simd_unaligned_store<true>(
+      expected, expected_masked, mask, Kokkos::Experimental::simd_flag_default);
+  device_test_simd_store<true>(expected, expected_masked, mask,
+                               Kokkos::Experimental::simd_flag_aligned);
+
+  // unchecked_load
+  device_test_simd_load<false>(expected, expected);
+  device_test_simd_unaligned_load<false>(expected, expected);
+  device_test_simd_load<false>(expected, expected,
+                               Kokkos::Experimental::simd_flag_default);
+  device_test_simd_unaligned_load<false>(
+      expected, expected, Kokkos::Experimental::simd_flag_default);
+  device_test_simd_load<false>(expected, expected,
+                               Kokkos::Experimental::simd_flag_aligned);
+
+  device_test_simd_load<false>(expected, expected_masked, mask);
+  device_test_simd_unaligned_load<false>(expected, expected_masked, mask);
+  device_test_simd_load<false>(expected, expected_masked, mask,
+                               Kokkos::Experimental::simd_flag_default);
+  device_test_simd_unaligned_load<false>(
+      expected, expected_masked, mask, Kokkos::Experimental::simd_flag_default);
+  device_test_simd_load<false>(expected, expected_masked, mask,
+                               Kokkos::Experimental::simd_flag_aligned);
+
+  // partial_load
+  device_test_simd_load<true>(expected, expected_masked, mask);
+  device_test_simd_unaligned_load<true>(expected, expected_masked, mask);
+  device_test_simd_load<true>(expected, expected_masked, mask,
+                              Kokkos::Experimental::simd_flag_default);
+  device_test_simd_unaligned_load<true>(
+      expected, expected_masked, mask, Kokkos::Experimental::simd_flag_default);
+  device_test_simd_load<true>(expected, expected_masked, mask,
+                              Kokkos::Experimental::simd_flag_aligned);
 }
 
 template <typename Abi, typename DataType>
diff --git a/lib/kokkos/simd/unit_tests/include/TestSIMD_MathOps.hpp b/lib/kokkos/simd/unit_tests/include/TestSIMD_MathOps.hpp
index 58506130321..d133980b3cd 100644
--- a/lib/kokkos/simd/unit_tests/include/TestSIMD_MathOps.hpp
+++ b/lib/kokkos/simd/unit_tests/include/TestSIMD_MathOps.hpp
@@ -65,9 +65,7 @@ void host_check_math_op_one_loader(BinaryOp binary_op,
   for (size_type i = 0; i < n; i += width) {
     const size_type nremaining = n - i;
     const size_type nlanes     = Kokkos::min(nremaining, width);
-    if ((std::is_same_v<BinaryOp, divides> ||
-         std::is_same_v<BinaryOp, divides_eq>)&&nremaining < width)
-      continue;
+
     simd_type first_arg;
     bool const loaded_first_arg =
         loader.host_load(first_args + i, nlanes, first_arg);
@@ -165,15 +163,6 @@ template <typename Abi, typename DataType, size_t n>
 inline void host_check_all_math_ops(const DataType (&first_args)[n],
                                     const DataType (&second_args)[n],
                                     const DataType (&third_args)[n]) {
-  host_check_math_op_all_loaders<Abi>(plus(), n, first_args, second_args);
-  host_check_math_op_all_loaders<Abi>(plus_eq(), n, first_args, second_args);
-  host_check_math_op_all_loaders<Abi>(minus(), n, first_args, second_args);
-  host_check_math_op_all_loaders<Abi>(minus_eq(), n, first_args, second_args);
-  host_check_math_op_all_loaders<Abi>(multiplies(), n, first_args, second_args);
-  host_check_math_op_all_loaders<Abi>(multiplies_eq(), n, first_args,
-                                      second_args);
-  host_check_math_op_all_loaders<Abi>(divides(), n, first_args, second_args);
-  host_check_math_op_all_loaders<Abi>(divides_eq(), n, first_args, second_args);
   host_check_math_op_all_loaders<Abi>(absolutes(), n, first_args);
 
   host_check_math_op_all_loaders<Abi>(floors(), n, first_args);
@@ -331,9 +320,7 @@ KOKKOS_INLINE_FUNCTION void device_check_math_op_one_loader(
   for (size_type i = 0; i < n; i += width) {
     const size_type nremaining = n - i;
     const size_type nlanes     = Kokkos::min(nremaining, width);
-    if ((std::is_same_v<BinaryOp, divides> ||
-         std::is_same_v<BinaryOp, divides_eq>)&&nremaining < width)
-      continue;
+
     simd_type first_arg;
     bool const loaded_first_arg =
         loader.device_load(first_args + i, nlanes, first_arg);
@@ -420,17 +407,6 @@ template <typename Abi, typename DataType, size_t n>
 KOKKOS_INLINE_FUNCTION void device_check_all_math_ops(
     const DataType (&first_args)[n], const DataType (&second_args)[n],
     const DataType (&third_args)[n]) {
-  device_check_math_op_all_loaders<Abi>(plus(), n, first_args, second_args);
-  device_check_math_op_all_loaders<Abi>(plus_eq(), n, first_args, second_args);
-  device_check_math_op_all_loaders<Abi>(minus(), n, first_args, second_args);
-  device_check_math_op_all_loaders<Abi>(minus_eq(), n, first_args, second_args);
-  device_check_math_op_all_loaders<Abi>(multiplies(), n, first_args,
-                                        second_args);
-  device_check_math_op_all_loaders<Abi>(multiplies_eq(), n, first_args,
-                                        second_args);
-  device_check_math_op_all_loaders<Abi>(divides(), n, first_args, second_args);
-  device_check_math_op_all_loaders<Abi>(divides_eq(), n, first_args,
-                                        second_args);
   device_check_math_op_all_loaders<Abi>(absolutes(), n, first_args);
 
   device_check_math_op_all_loaders<Abi>(floors(), n, first_args);
diff --git a/lib/kokkos/simd/unit_tests/include/TestSIMD_Reductions.hpp b/lib/kokkos/simd/unit_tests/include/TestSIMD_Reductions.hpp
index d135d1b59cb..1f746f5d6e9 100644
--- a/lib/kokkos/simd/unit_tests/include/TestSIMD_Reductions.hpp
+++ b/lib/kokkos/simd/unit_tests/include/TestSIMD_Reductions.hpp
@@ -95,6 +95,8 @@ inline void host_check_all_reductions(const DataType (&args)[n]) {
   host_check_reduction_all_loaders<Abi>(masked_reduce<std::plus<>>(), n, args);
   host_check_reduction_all_loaders<Abi>(masked_reduce<std::multiplies<>>(), n,
                                         args);
+  host_check_reduction_all_loaders<Abi>(masked_reduce_default_params(), n,
+                                        args);
 }
 
 template <typename Abi, typename DataType>
@@ -185,6 +187,8 @@ KOKKOS_INLINE_FUNCTION void device_check_all_reductions(
                                           args);
   device_check_reduction_all_loaders<Abi>(masked_reduce<std::multiplies<>>(), n,
                                           args);
+  device_check_reduction_all_loaders<Abi>(masked_reduce_default_params(), n,
+                                          args);
 }
 
 template <typename Abi, typename DataType>
diff --git a/lib/kokkos/tpls/desul-hash.txt b/lib/kokkos/tpls/desul-hash.txt
index 10c12cb0b8b..4d5a649edc9 100644
--- a/lib/kokkos/tpls/desul-hash.txt
+++ b/lib/kokkos/tpls/desul-hash.txt
@@ -1 +1 @@
-68f8e83926657f2669712a12e97ec71fd59b72a6
+83d26f34db50b4fefe30ed4db38b10e04c7a9384
diff --git a/lib/kokkos/tpls/desul/include/desul/atomics/Compare_Exchange_CUDA.hpp b/lib/kokkos/tpls/desul/include/desul/atomics/Compare_Exchange_CUDA.hpp
index 03a28a3c9d8..53dc14d3899 100644
--- a/lib/kokkos/tpls/desul/include/desul/atomics/Compare_Exchange_CUDA.hpp
+++ b/lib/kokkos/tpls/desul/include/desul/atomics/Compare_Exchange_CUDA.hpp
@@ -11,6 +11,7 @@ SPDX-License-Identifier: (BSD-3-Clause)
 
 #include <desul/atomics/Common.hpp>
 #include <desul/atomics/Lock_Array_CUDA.hpp>
+#include <desul/atomics/Lock_Free_Types_CUDA.hpp>
 #include <desul/atomics/Thread_Fence_CUDA.hpp>
 #include <type_traits>
 
@@ -37,8 +38,8 @@ __device__ std::enable_if_t<sizeof(T) == 4, T> device_atomic_compare_exchange(
   static_assert(sizeof(unsigned int) == 4,
                 "this function assumes an unsigned int is 32-bit");
   unsigned int return_val = atomicCAS(reinterpret_cast<unsigned int*>(dest),
-                                      reinterpret_cast<unsigned int&>(compare),
-                                      reinterpret_cast<unsigned int&>(value));
+                                      *reinterpret_cast<unsigned int*>(&compare),
+                                      *reinterpret_cast<unsigned int*>(&value));
   return reinterpret_cast<T&>(return_val);
 }
 template <class T, class MemoryScope>
@@ -48,8 +49,8 @@ __device__ std::enable_if_t<sizeof(T) == 8, T> device_atomic_compare_exchange(
                 "this function assumes an unsigned long long is 64-bit");
   unsigned long long int return_val =
       atomicCAS(reinterpret_cast<unsigned long long int*>(dest),
-                reinterpret_cast<unsigned long long int&>(compare),
-                reinterpret_cast<unsigned long long int&>(value));
+                *reinterpret_cast<unsigned long long int*>(&compare),
+                *reinterpret_cast<unsigned long long int*>(&value));
   return reinterpret_cast<T&>(return_val);
 }
 
@@ -90,7 +91,7 @@ __device__ std::enable_if_t<sizeof(T) == 4, T> device_atomic_exchange(
   static_assert(sizeof(unsigned int) == 4,
                 "this function assumes an unsigned int is 32-bit");
   unsigned int return_val = atomicExch(reinterpret_cast<unsigned int*>(dest),
-                                       reinterpret_cast<unsigned int&>(value));
+                                       *reinterpret_cast<unsigned int*>(&value));
   return reinterpret_cast<T&>(return_val);
 }
 template <class T, class MemoryScope>
@@ -100,7 +101,7 @@ __device__ std::enable_if_t<sizeof(T) == 8, T> device_atomic_exchange(
                 "this function assumes an unsigned long long is 64-bit");
   unsigned long long int return_val =
       atomicExch(reinterpret_cast<unsigned long long int*>(dest),
-                 reinterpret_cast<unsigned long long int&>(value));
+                 *reinterpret_cast<unsigned long long int*>(&value));
   return reinterpret_cast<T&>(return_val);
 }
 
@@ -136,18 +137,6 @@ __device__ std::enable_if_t<sizeof(T) == 4 || sizeof(T) == 8, T> device_atomic_e
 
 #endif
 
-namespace desul {
-namespace Impl {
-template <class T>
-inline constexpr bool device_atomic_always_lock_free<T, void> = (sizeof(T) == 4) ||
-#ifdef DESUL_HAVE_16BYTE_LOCK_FREE_ATOMICS_DEVICE
-                                                                (sizeof(T) == 16) ||
-#endif
-                                                                (sizeof(T) == 8);
-
-}  // namespace Impl
-}  // namespace desul
-
 // SeqCst is not directly supported by PTX, need the additional fences:
 
 namespace desul {
diff --git a/lib/kokkos/tpls/desul/include/desul/atomics/Compare_Exchange_GCC.hpp b/lib/kokkos/tpls/desul/include/desul/atomics/Compare_Exchange_GCC.hpp
index 4f68bb019c6..a5e8a418abe 100644
--- a/lib/kokkos/tpls/desul/include/desul/atomics/Compare_Exchange_GCC.hpp
+++ b/lib/kokkos/tpls/desul/include/desul/atomics/Compare_Exchange_GCC.hpp
@@ -11,24 +11,13 @@ SPDX-License-Identifier: (BSD-3-Clause)
 
 #include <desul/atomics/Common.hpp>
 #include <desul/atomics/Lock_Array.hpp>
+#include <desul/atomics/Lock_Free_Types_GCC.hpp>
 #include <desul/atomics/Thread_Fence_GCC.hpp>
 #include <type_traits>
 
 namespace desul {
 namespace Impl {
 
-template <class T>
-inline constexpr bool host_atomic_always_lock_free<T, void> =
-#ifndef DESUL_HAVE_LIBATOMIC
-    ((sizeof(T) == 1 && alignof(T) == 1) || (sizeof(T) == 2 && alignof(T) == 2) ||
-     (sizeof(T) == 4 && alignof(T) == 4) || (sizeof(T) == 8 && alignof(T) == 8)
-#ifdef DESUL_HAVE_16BYTE_LOCK_FREE_ATOMICS_HOST
-     || (sizeof(T) == 16 && alignof(T) == 16)
-#endif
-         ) &&
-#endif
-    std::is_trivially_copyable<T>::value;
-
 // clang-format off
 // Disable warning for large atomics on clang 7 and up (checked with godbolt)
 // error: large atomic operation may incur significant performance penalty [-Werror,-Watomic-alignment]
diff --git a/lib/kokkos/tpls/desul/include/desul/atomics/Compare_Exchange_HIP.hpp b/lib/kokkos/tpls/desul/include/desul/atomics/Compare_Exchange_HIP.hpp
index 6abd47a5f81..12bb5b390eb 100644
--- a/lib/kokkos/tpls/desul/include/desul/atomics/Compare_Exchange_HIP.hpp
+++ b/lib/kokkos/tpls/desul/include/desul/atomics/Compare_Exchange_HIP.hpp
@@ -12,18 +12,13 @@ SPDX-License-Identifier: (BSD-3-Clause)
 #include <desul/atomics/Adapt_HIP.hpp>
 #include <desul/atomics/Common.hpp>
 #include <desul/atomics/Lock_Array_HIP.hpp>
+#include <desul/atomics/Lock_Free_Types_HIP.hpp>
 #include <desul/atomics/Thread_Fence_HIP.hpp>
 #include <type_traits>
 
 namespace desul {
 namespace Impl {
 
-template <class T>
-inline constexpr bool device_atomic_always_lock_free<T, void> =
-    ((sizeof(T) == 1 && alignof(T) == 1) || (sizeof(T) == 4 && alignof(T) == 4) ||
-     (sizeof(T) == 8 && alignof(T) == 8)) &&
-    std::is_trivially_copyable<T>::value;
-
 template <class T, class MemoryOrder, class MemoryScope>
 __device__ std::enable_if_t<device_atomic_always_lock_free<T>, T>
 device_atomic_compare_exchange(
diff --git a/lib/kokkos/tpls/desul/include/desul/atomics/Compare_Exchange_MSVC.hpp b/lib/kokkos/tpls/desul/include/desul/atomics/Compare_Exchange_MSVC.hpp
index f5309956cd0..049933e6498 100644
--- a/lib/kokkos/tpls/desul/include/desul/atomics/Compare_Exchange_MSVC.hpp
+++ b/lib/kokkos/tpls/desul/include/desul/atomics/Compare_Exchange_MSVC.hpp
@@ -10,6 +10,7 @@ SPDX-License-Identifier: (BSD-3-Clause)
 #define DESUL_ATOMICS_COMPARE_EXCHANGE_MSVC_HPP_
 
 #include <desul/atomics/Common.hpp>
+#include <desul/atomics/Lock_Free_Types_MSVC.hpp>
 #include <desul/atomics/Thread_Fence_MSVC.hpp>
 #include <type_traits>
 
@@ -126,13 +127,6 @@ std::enable_if_t<sizeof(T) == 16, T> host_atomic_compare_exchange(
   return compare;
 }
 
-template <class T>
-inline constexpr bool host_atomic_always_lock_free<T, void> = (sizeof(T) == 1) ||
-                                                              (sizeof(T) == 2) ||
-                                                              (sizeof(T) == 4) ||
-                                                              (sizeof(T) == 8) ||
-                                                              (sizeof(T) == 16);
-
 template <class T, class MemoryOrder, class MemoryScope>
 std::enable_if_t<!host_atomic_always_lock_free<T>, T> host_atomic_compare_exchange(
     T* const dest, T compare, T val, MemoryOrder, MemoryScope scope) {
diff --git a/lib/kokkos/tpls/desul/include/desul/atomics/Compare_Exchange_OpenACC.hpp b/lib/kokkos/tpls/desul/include/desul/atomics/Compare_Exchange_OpenACC.hpp
index 9833d7b9275..a73cc4eff30 100644
--- a/lib/kokkos/tpls/desul/include/desul/atomics/Compare_Exchange_OpenACC.hpp
+++ b/lib/kokkos/tpls/desul/include/desul/atomics/Compare_Exchange_OpenACC.hpp
@@ -12,16 +12,13 @@ SPDX-License-Identifier: (BSD-3-Clause)
 #include <openacc.h>
 
 #include <desul/atomics/Common.hpp>
+#include <desul/atomics/Lock_Free_Types_OpenACC.hpp>
 #include <desul/atomics/Thread_Fence_OpenACC.hpp>
 #include <type_traits>
 
 namespace desul {
 namespace Impl {
 
-template <class T>
-inline constexpr bool device_atomic_always_lock_free<T, void> = (sizeof(T) == 4) ||
-                                                                (sizeof(T) == 8);
-
 #ifdef __NVCOMPILER
 
 #pragma acc routine seq
@@ -68,8 +65,8 @@ T device_atomic_compare_exchange(
     using cas_t =
         std::conditional_t<(sizeof(T) == 4), unsigned int, unsigned long long int>;
     cas_t return_val = atomicCAS(reinterpret_cast<cas_t*>(dest),
-                                 reinterpret_cast<cas_t&>(compare),
-                                 reinterpret_cast<cas_t&>(value));
+                                 *reinterpret_cast<cas_t*>(&compare),
+                                 *reinterpret_cast<cas_t*>(&value));
     return reinterpret_cast<T&>(return_val);
 #ifdef DESUL_CUDA_ARCH_IS_PRE_PASCAL
   } else if constexpr (std::is_same_v<T, float>) {
diff --git a/lib/kokkos/tpls/desul/include/desul/atomics/Compare_Exchange_OpenMP.hpp b/lib/kokkos/tpls/desul/include/desul/atomics/Compare_Exchange_OpenMP.hpp
index 01ca578a26c..01247db3641 100644
--- a/lib/kokkos/tpls/desul/include/desul/atomics/Compare_Exchange_OpenMP.hpp
+++ b/lib/kokkos/tpls/desul/include/desul/atomics/Compare_Exchange_OpenMP.hpp
@@ -13,15 +13,12 @@ SPDX-License-Identifier: (BSD-3-Clause)
 
 #include <desul/atomics/Adapt_GCC.hpp>
 #include <desul/atomics/Common.hpp>
+#include <desul/atomics/Lock_Free_Types_OpenMP.hpp>
 #include <desul/atomics/Thread_Fence_OpenMP.hpp>
 
 namespace desul {
 namespace Impl {
 
-template <class T>
-inline constexpr bool host_atomic_always_lock_free<T, void> = (sizeof(T) == 4) ||
-                                                              (sizeof(T) == 8);
-
 template <class T, class MemoryOrder, class MemoryScope>
 T host_atomic_exchange(T* dest, T value, MemoryOrder, MemoryScope) {
   T return_val;
@@ -47,8 +44,8 @@ std::enable_if_t<host_atomic_always_lock_free<T>, T> host_atomic_compare_exchang
     T* dest, T compare, T value, MemoryOrder, MemoryScope) {
   using cas_t = atomic_compare_exchange_t<T>;
   cas_t retval = __sync_val_compare_and_swap(reinterpret_cast<volatile cas_t*>(dest),
-                                             reinterpret_cast<cas_t&>(compare),
-                                             reinterpret_cast<cas_t&>(value));
+                                             *reinterpret_cast<cas_t*>(&compare),
+                                             *reinterpret_cast<cas_t*>(&value));
   return reinterpret_cast<T&>(retval);
 }
 
diff --git a/lib/kokkos/tpls/desul/include/desul/atomics/Compare_Exchange_SYCL.hpp b/lib/kokkos/tpls/desul/include/desul/atomics/Compare_Exchange_SYCL.hpp
index 94128b8d69f..f02d2ff5e04 100644
--- a/lib/kokkos/tpls/desul/include/desul/atomics/Compare_Exchange_SYCL.hpp
+++ b/lib/kokkos/tpls/desul/include/desul/atomics/Compare_Exchange_SYCL.hpp
@@ -12,6 +12,7 @@ SPDX-License-Identifier: (BSD-3-Clause)
 #include <desul/atomics/Adapt_SYCL.hpp>
 #include <desul/atomics/Common.hpp>
 #include <desul/atomics/Lock_Array_SYCL.hpp>
+#include <desul/atomics/Lock_Free_Types_SYCL.hpp>
 #include <desul/atomics/Thread_Fence_SYCL.hpp>
 
 // FIXME_SYCL SYCL2020 dictates that <sycl/sycl.hpp> is the header to include
@@ -25,10 +26,6 @@ SPDX-License-Identifier: (BSD-3-Clause)
 namespace desul {
 namespace Impl {
 
-template <class T>
-inline constexpr bool device_atomic_always_lock_free<T, void> = (sizeof(T) == 4) ||
-                                                                (sizeof(T) == 8);
-
 template <class T, class MemoryOrder, class MemoryScope>
 std::enable_if_t<sizeof(T) == 4, T> device_atomic_compare_exchange(
     T* const dest, T compare, T value, MemoryOrder, MemoryScope) {
@@ -76,7 +73,7 @@ std::enable_if_t<sizeof(T) == 8, T> device_atomic_exchange(T* const dest,
   sycl_atomic_ref<unsigned long long int, MemoryOrder, MemoryScope> dest_ref(
       *reinterpret_cast<unsigned long long int*>(dest));
   unsigned long long int return_val =
-      dest_ref.exchange(reinterpret_cast<unsigned long long int&>(value));
+      dest_ref.exchange(*reinterpret_cast<unsigned long long int*>(&value));
   return reinterpret_cast<T&>(return_val);
 }
 
diff --git a/lib/kokkos/tpls/desul/include/desul/atomics/Fetch_Op_Generic.hpp b/lib/kokkos/tpls/desul/include/desul/atomics/Fetch_Op_Generic.hpp
index 0ffec87c7c7..e34257c307a 100644
--- a/lib/kokkos/tpls/desul/include/desul/atomics/Fetch_Op_Generic.hpp
+++ b/lib/kokkos/tpls/desul/include/desul/atomics/Fetch_Op_Generic.hpp
@@ -88,31 +88,6 @@ DESUL_IMPL_ATOMIC_FETCH_OP_SHIFT_HOST_AND_DEVICE(_rshift)
 #undef DESUL_IMPL_ATOMIC_FETCH_OP_SHIFT_HOST_AND_DEVICE
 #undef DESUL_IMPL_ATOMIC_FETCH_OP_SHIFT
 
-// NOTE: We would want to use atomic_oper_fetch in the fallback implementation of
-// atomic_store to avoid reading potentially uninitialized values which would yield
-// undefined behavior. As atomic_oper_fetch is not implemented, we have specializations
-// of the lock based fetch_oper for _store_fetch_operator that uses a default
-// constructed value instead of reading from a potentially uninitialized address.
-#define DESUL_IMPL_ATOMIC_LOAD_AND_STORE(ANNOTATION, HOST_OR_DEVICE)                  \
-  template <class T, class MemoryOrder, class MemoryScope>                            \
-  ANNOTATION T HOST_OR_DEVICE##_atomic_load(                                          \
-      const T* const dest, MemoryOrder order, MemoryScope scope) {                    \
-    return HOST_OR_DEVICE##_atomic_fetch_oper(                                        \
-        _load_fetch_operator<T, const T>(), const_cast<T*>(dest), T(), order, scope); \
-  }                                                                                   \
-                                                                                      \
-  template <class T, class MemoryOrder, class MemoryScope>                            \
-  ANNOTATION void HOST_OR_DEVICE##_atomic_store(                                      \
-      T* const dest, const T val, MemoryOrder order, MemoryScope scope) {             \
-    (void)HOST_OR_DEVICE##_atomic_fetch_oper(                                         \
-        _store_fetch_operator<T, const T>(), dest, val, order, scope);                \
-  }
-
-DESUL_IMPL_ATOMIC_LOAD_AND_STORE(DESUL_IMPL_HOST_FUNCTION, host)
-DESUL_IMPL_ATOMIC_LOAD_AND_STORE(DESUL_IMPL_DEVICE_FUNCTION, device)
-
-#undef DESUL_IMPL_ATOMIC_LOAD_AND_STORE
-
 #define DESUL_IMPL_ATOMIC_INCREMENT_DECREMENT(ANNOTATION, HOST_OR_DEVICE) \
   template <class T, class MemoryOrder, class MemoryScope>                \
   ANNOTATION T HOST_OR_DEVICE##_atomic_inc_fetch(                         \
diff --git a/lib/kokkos/tpls/desul/include/desul/atomics/Generic.hpp b/lib/kokkos/tpls/desul/include/desul/atomics/Generic.hpp
index 87e165d5811..7aec638e95a 100644
--- a/lib/kokkos/tpls/desul/include/desul/atomics/Generic.hpp
+++ b/lib/kokkos/tpls/desul/include/desul/atomics/Generic.hpp
@@ -11,6 +11,7 @@ SPDX-License-Identifier: (BSD-3-Clause)
 #include <desul/atomics/Common.hpp>
 #include <desul/atomics/Compare_Exchange.hpp>
 #include <desul/atomics/Fetch_Op.hpp>
+#include <desul/atomics/Load_And_Store.hpp>
 #include <desul/atomics/Lock_Array.hpp>
 #include <desul/atomics/Macros.hpp>
 #include <desul/atomics/Thread_Fence.hpp>
diff --git a/lib/kokkos/tpls/desul/include/desul/atomics/Load_And_Store.hpp b/lib/kokkos/tpls/desul/include/desul/atomics/Load_And_Store.hpp
new file mode 100644
index 00000000000..c0ba41038a8
--- /dev/null
+++ b/lib/kokkos/tpls/desul/include/desul/atomics/Load_And_Store.hpp
@@ -0,0 +1,38 @@
+/*
+Copyright (c) 2019, Lawrence Livermore National Security, LLC
+and DESUL project contributors. See the COPYRIGHT file for details.
+Source: https://github.com/desul/desul
+
+SPDX-License-Identifier: (BSD-3-Clause)
+*/
+
+#ifndef DESUL_ATOMICS_LOAD_AND_STORE_HPP_
+#define DESUL_ATOMICS_LOAD_AND_STORE_HPP_
+
+#include <desul/atomics/Macros.hpp>
+
+#ifdef DESUL_HAVE_GCC_ATOMICS
+#include <desul/atomics/Load_And_Store_GCC.hpp>
+#endif
+#ifdef DESUL_HAVE_MSVC_ATOMICS
+#include <desul/atomics/Load_And_Store_MSVC.hpp>
+#endif
+#ifdef DESUL_HAVE_CUDA_ATOMICS
+#include <desul/atomics/Load_And_Store_CUDA.hpp>
+#endif
+#ifdef DESUL_HAVE_HIP_ATOMICS
+#include <desul/atomics/Load_And_Store_HIP.hpp>
+#endif
+#ifdef DESUL_HAVE_OPENMP_ATOMICS
+#include <desul/atomics/Load_And_Store_OpenMP.hpp>
+#endif
+#ifdef DESUL_HAVE_OPENACC_ATOMICS
+#include <desul/atomics/Load_And_Store_OpenACC.hpp>
+#endif
+#ifdef DESUL_HAVE_SYCL_ATOMICS
+#include <desul/atomics/Load_And_Store_SYCL.hpp>
+#endif
+
+#include <desul/atomics/Load_And_Store_ScopeCaller.hpp>
+
+#endif
diff --git a/lib/kokkos/tpls/desul/include/desul/atomics/Load_And_Store_CUDA.hpp b/lib/kokkos/tpls/desul/include/desul/atomics/Load_And_Store_CUDA.hpp
new file mode 100644
index 00000000000..4978e83c766
--- /dev/null
+++ b/lib/kokkos/tpls/desul/include/desul/atomics/Load_And_Store_CUDA.hpp
@@ -0,0 +1,101 @@
+/*
+Copyright (c) 2019, Lawrence Livermore National Security, LLC
+and DESUL project contributors. See the COPYRIGHT file for details.
+Source: https://github.com/desul/desul
+
+SPDX-License-Identifier: (BSD-3-Clause)
+*/
+
+#ifndef DESUL_ATOMICS_LOAD_AND_STORE_CUDA_HPP_
+#define DESUL_ATOMICS_LOAD_AND_STORE_CUDA_HPP_
+
+#include <desul/atomics/Compare_Exchange_CUDA.hpp>
+#include <desul/atomics/Lock_Free_Types_CUDA.hpp>
+#include <desul/atomics/Macros.hpp>
+
+// Including CUDA ptx based exchange atomics
+// When building with clang we need to include the device functions always
+// since clang must see a consistent overload set in both device and host compilation
+// but that means we need to know on the host what to make visible, i.e. we need
+// a host side compile knowledge of architecture.
+// We simply can say DESUL proper doesn't support clang CUDA build pre Volta,
+// Kokkos has that knowledge and so I use it here, allowing in Kokkos to use
+// clang with pre Volta as CUDA compiler
+#ifndef DESUL_CUDA_ARCH_IS_PRE_VOLTA
+
+#include <desul/atomics/cuda/CUDA_asm_loadstore.hpp>
+
+// use lock-tables for the sizes that do not have an intrinsic.
+namespace desul {
+namespace Impl {
+template <class T,
+          class MemoryOrder,
+          class MemoryScope,
+          std::enable_if_t<!device_atomic_always_lock_free<T>, int> = 0>
+__device__ T device_atomic_load(T const* ptr,
+                                MemoryOrder /*order*/,
+                                MemoryScope scope) {
+  // This is a way to avoid deadlock in a warp or wave front
+  T ret;
+  int done = 0;
+  unsigned int mask = __activemask();
+  unsigned int active = __ballot_sync(mask, 1);
+  unsigned int done_active = 0;
+  while (active != done_active) {
+    if (!done) {
+      if (lock_address_cuda((void*)ptr, scope)) {
+        device_atomic_thread_fence(MemoryOrderAcquire(), scope);
+        ret = *ptr;
+        device_atomic_thread_fence(MemoryOrderRelease(), scope);
+        unlock_address_cuda((void*)ptr, scope);
+        done = 1;
+      }
+    }
+    done_active = __ballot_sync(mask, done);
+  }
+  return ret;
+}
+
+template <class T,
+          class MemoryOrder,
+          class MemoryScope,
+          std::enable_if_t<!device_atomic_always_lock_free<T>, int> = 0>
+__device__ void device_atomic_store(T* ptr,
+                                    T val,
+                                    MemoryOrder /*order*/,
+                                    MemoryScope scope) {
+  // This is a way to avoid deadlock in a warp or wave front
+  int done = 0;
+  unsigned int mask = __activemask();
+  unsigned int active = __ballot_sync(mask, 1);
+  unsigned int done_active = 0;
+  while (active != done_active) {
+    if (!done) {
+      if (lock_address_cuda((void*)ptr, scope)) {
+        device_atomic_thread_fence(MemoryOrderAcquire(), scope);
+        *ptr = val;
+        device_atomic_thread_fence(MemoryOrderRelease(), scope);
+        unlock_address_cuda((void*)ptr, scope);
+        done = 1;
+      }
+    }
+    done_active = __ballot_sync(mask, done);
+  }
+}
+
+}  // namespace Impl
+}  // namespace desul
+
+#else
+// pre-Volta there was no load and store instructions, so we have to use CAS for legacy
+// support. This is violating C++ semantics, as we potentially do a RMW op on a const.
+#include <desul/atomics/Compare_Exchange_CUDA.hpp>
+namespace desul {
+namespace Impl {
+
+DESUL_IMPL_ATOMIC_LOAD_AND_STORE_WITH_CAS(DESUL_IMPL_DEVICE_FUNCTION, device)
+
+}
+}  // namespace desul
+#endif
+#endif
diff --git a/lib/kokkos/tpls/desul/include/desul/atomics/Load_And_Store_GCC.hpp b/lib/kokkos/tpls/desul/include/desul/atomics/Load_And_Store_GCC.hpp
new file mode 100644
index 00000000000..8c4c3dc85e2
--- /dev/null
+++ b/lib/kokkos/tpls/desul/include/desul/atomics/Load_And_Store_GCC.hpp
@@ -0,0 +1,64 @@
+/*
+Copyright (c) 2019, Lawrence Livermore National Security, LLC
+and DESUL project contributors. See the COPYRIGHT file for details.
+Source: https://github.com/desul/desul
+
+SPDX-License-Identifier: (BSD-3-Clause)
+*/
+
+#ifndef DESUL_ATOMICS_LOAD_AND_STORE_GCC_HPP_
+#define DESUL_ATOMICS_LOAD_AND_STORE_GCC_HPP_
+
+#include <desul/atomics/Adapt_GCC.hpp>
+#include <desul/atomics/Lock_Free_Types_GCC.hpp>
+#include <type_traits>
+
+namespace desul {
+namespace Impl {
+
+template <class T, class MemoryOrder, class MemoryScope>
+std::enable_if_t<host_atomic_always_lock_free<T>, T> host_atomic_load(T* ptr,
+                                                                      MemoryOrder,
+                                                                      MemoryScope) {
+  std::remove_const_t<T> ret;
+  __atomic_load(ptr, &ret, GCCMemoryOrder<MemoryOrder>::value);
+  return ret;
+}
+
+template <class T, class MemoryOrder, class MemoryScope>
+std::enable_if_t<host_atomic_always_lock_free<T>> host_atomic_store(T* ptr,
+                                                                    T val,
+                                                                    MemoryOrder,
+                                                                    MemoryScope) {
+  return __atomic_store(ptr, &val, GCCMemoryOrder<MemoryOrder>::value);
+}
+
+template <class T, class MemoryOrder, class MemoryScope>
+std::enable_if_t<!host_atomic_always_lock_free<T>, T> host_atomic_load(
+    T* ptr, MemoryOrder, MemoryScope scope) {
+  // clang-format off
+  while (!lock_address((void*)ptr, scope)) {}
+  // clang-format on
+  host_atomic_thread_fence(MemoryOrderAcquire(), scope);
+  T ret = *ptr;
+  host_atomic_thread_fence(MemoryOrderRelease(), scope);
+  unlock_address((void*)ptr, scope);
+  return ret;
+}
+
+template <class T, class MemoryOrder, class MemoryScope>
+std::enable_if_t<!host_atomic_always_lock_free<T>> host_atomic_store(
+    T* ptr, T val, MemoryOrder, MemoryScope scope) {
+  // clang-format off
+  while (!lock_address((void*)ptr, scope)) {}
+  // clang-format on
+  host_atomic_thread_fence(MemoryOrderAcquire(), scope);
+  *ptr = val;
+  host_atomic_thread_fence(MemoryOrderRelease(), scope);
+  unlock_address((void*)ptr, scope);
+}
+
+}  // namespace Impl
+}  // namespace desul
+
+#endif
diff --git a/lib/kokkos/tpls/desul/include/desul/atomics/Load_And_Store_HIP.hpp b/lib/kokkos/tpls/desul/include/desul/atomics/Load_And_Store_HIP.hpp
new file mode 100644
index 00000000000..98f6275f193
--- /dev/null
+++ b/lib/kokkos/tpls/desul/include/desul/atomics/Load_And_Store_HIP.hpp
@@ -0,0 +1,92 @@
+/*
+Copyright (c) 2019, Lawrence Livermore National Security, LLC
+and DESUL project contributors. See the COPYRIGHT file for details.
+Source: https://github.com/desul/desul
+
+SPDX-License-Identifier: (BSD-3-Clause)
+*/
+
+#ifndef DESUL_ATOMICS_LOAD_AND_STORE_HIP_HPP_
+#define DESUL_ATOMICS_LOAD_AND_STORE_HIP_HPP_
+
+#include <desul/atomics/Adapt_HIP.hpp>
+#include <desul/atomics/Lock_Free_Types_HIP.hpp>
+
+namespace desul {
+namespace Impl {
+
+template <class T,
+          class MemoryOrder,
+          class MemoryScope,
+          std::enable_if_t<device_atomic_always_lock_free<T>, int> = 0>
+__device__ T device_atomic_load(T const* ptr, MemoryOrder, MemoryScope) {
+  return __hip_atomic_load(
+      ptr, HIPMemoryOrder<MemoryOrder>::value, HIPMemoryScope<MemoryScope>::value);
+}
+
+template <class T,
+          class MemoryOrder,
+          class MemoryScope,
+          std::enable_if_t<device_atomic_always_lock_free<T>, int> = 0>
+__device__ void device_atomic_store(T* ptr, T val, MemoryOrder, MemoryScope) {
+  __hip_atomic_store(
+      ptr, val, HIPMemoryOrder<MemoryOrder>::value, HIPMemoryScope<MemoryScope>::value);
+}
+
+template <class T,
+          class MemoryOrder,
+          class MemoryScope,
+          std::enable_if_t<!device_atomic_always_lock_free<T>, int> = 0>
+__device__ T device_atomic_load(T const* ptr,
+                                MemoryOrder /*order*/,
+                                MemoryScope scope) {
+  // This is a way to avoid deadlock in a warp or wave front
+  T ret;
+  int done = 0;
+  unsigned long long int active = __ballot(1);
+  unsigned long long int done_active = 0;
+  while (active != done_active) {
+    if (!done) {
+      if (lock_address_hip((void*)ptr, scope)) {
+        device_atomic_thread_fence(MemoryOrderAcquire(), scope);
+        ret = *ptr;
+        device_atomic_thread_fence(MemoryOrderRelease(), scope);
+        unlock_address_hip((void*)ptr, scope);
+        done = 1;
+      }
+    }
+    done_active = __ballot(done);
+  }
+  return ret;
+}
+
+template <class T,
+          class MemoryOrder,
+          class MemoryScope,
+          std::enable_if_t<!device_atomic_always_lock_free<T>, int> = 0>
+__device__ void device_atomic_store(T* ptr,
+                                    T val,
+                                    MemoryOrder /*order*/,
+                                    MemoryScope scope) {
+  // This is a way to avoid deadlock in a warp or wave front
+  int done = 0;
+  unsigned long long int active = __ballot(1);
+  unsigned long long int done_active = 0;
+  while (active != done_active) {
+    if (!done) {
+      if (lock_address_hip((void*)ptr, scope)) {
+        device_atomic_thread_fence(MemoryOrderAcquire(), scope);
+        *ptr = val;
+        device_atomic_thread_fence(MemoryOrderRelease(), scope);
+        unlock_address_hip((void*)ptr, scope);
+        done = 1;
+      }
+    }
+    done_active = __ballot(done);
+  }
+}
+
+}  // namespace Impl
+}  // namespace desul
+
+#endif
diff --git a/lib/kokkos/tpls/desul/include/desul/atomics/Load_And_Store_MSVC.hpp b/lib/kokkos/tpls/desul/include/desul/atomics/Load_And_Store_MSVC.hpp
new file mode 100644
index 00000000000..719c1be633d
--- /dev/null
+++ b/lib/kokkos/tpls/desul/include/desul/atomics/Load_And_Store_MSVC.hpp
@@ -0,0 +1,27 @@
+/*
+Copyright (c) 2019, Lawrence Livermore National Security, LLC
+and DESUL project contributors. See the COPYRIGHT file for details.
+Source: https://github.com/desul/desul
+
+SPDX-License-Identifier: (BSD-3-Clause)
+*/
+
+#ifndef DESUL_ATOMICS_LOAD_AND_STORE_MSVC_HPP_
+#define DESUL_ATOMICS_LOAD_AND_STORE_MSVC_HPP_
+
+#include <desul/atomics/Compare_Exchange_MSVC.hpp>
+#include <desul/atomics/Lock_Free_Types_MSVC.hpp>
+#include <desul/atomics/Macros.hpp>
+
+namespace desul {
+namespace Impl {
+
+// MSVC does only provide _InterlockedCompareExchange but no load and store intrinsics.
+// If we can require c++20 we can switch to std::atomic_ref
+
+DESUL_IMPL_ATOMIC_LOAD_AND_STORE_WITH_CAS(DESUL_IMPL_HOST_FUNCTION, host)
+
+}  // namespace Impl
+}  // namespace desul
+
+#endif
diff --git a/lib/kokkos/tpls/desul/include/desul/atomics/Load_And_Store_OpenACC.hpp b/lib/kokkos/tpls/desul/include/desul/atomics/Load_And_Store_OpenACC.hpp
new file mode 100644
index 00000000000..d8538093c51
--- /dev/null
+++ b/lib/kokkos/tpls/desul/include/desul/atomics/Load_And_Store_OpenACC.hpp
@@ -0,0 +1,24 @@
+/*
+Copyright (c) 2019, Lawrence Livermore National Security, LLC
+and DESUL project contributors. See the COPYRIGHT file for details.
+Source: https://github.com/desul/desul
+
+SPDX-License-Identifier: (BSD-3-Clause)
+*/
+
+#ifndef DESUL_ATOMICS_LOAD_AND_STORE_OPENACC_HPP_
+#define DESUL_ATOMICS_LOAD_AND_STORE_OPENACC_HPP_
+
+#include <desul/atomics/Compare_Exchange_OpenACC.hpp>
+#include <desul/atomics/Lock_Free_Types_OpenACC.hpp>
+#include <desul/atomics/Macros.hpp>
+
+namespace desul {
+namespace Impl {
+
+DESUL_IMPL_ATOMIC_LOAD_AND_STORE_WITH_CAS(DESUL_IMPL_DEVICE_FUNCTION, device)
+
+}  // namespace Impl
+}  // namespace desul
+
+#endif
diff --git a/lib/kokkos/tpls/desul/include/desul/atomics/Load_And_Store_OpenMP.hpp b/lib/kokkos/tpls/desul/include/desul/atomics/Load_And_Store_OpenMP.hpp
new file mode 100644
index 00000000000..f195806aa8c
--- /dev/null
+++ b/lib/kokkos/tpls/desul/include/desul/atomics/Load_And_Store_OpenMP.hpp
@@ -0,0 +1,24 @@
+/*
+Copyright (c) 2019, Lawrence Livermore National Security, LLC
+and DESUL project contributors. See the COPYRIGHT file for details.
+Source: https://github.com/desul/desul
+
+SPDX-License-Identifier: (BSD-3-Clause)
+*/
+
+#ifndef DESUL_ATOMICS_LOAD_AND_STORE_OPENMP_HPP_
+#define DESUL_ATOMICS_LOAD_AND_STORE_OPENMP_HPP_
+
+#include <desul/atomics/Compare_Exchange_OpenMP.hpp>
+#include <desul/atomics/Lock_Free_Types_OpenMP.hpp>
+#include <desul/atomics/Macros.hpp>
+
+namespace desul {
+namespace Impl {
+
+DESUL_IMPL_ATOMIC_LOAD_AND_STORE_WITH_CAS(DESUL_IMPL_HOST_FUNCTION, host)
+
+}  // namespace Impl
+}  // namespace desul
+
+#endif
diff --git a/lib/kokkos/tpls/desul/include/desul/atomics/Load_And_Store_SYCL.hpp b/lib/kokkos/tpls/desul/include/desul/atomics/Load_And_Store_SYCL.hpp
new file mode 100644
index 00000000000..84fa4b1227f
--- /dev/null
+++ b/lib/kokkos/tpls/desul/include/desul/atomics/Load_And_Store_SYCL.hpp
@@ -0,0 +1,109 @@
+/*
+Copyright (c) 2019, Lawrence Livermore National Security, LLC
+and DESUL project contributors. See the COPYRIGHT file for details.
+Source: https://github.com/desul/desul
+
+SPDX-License-Identifier: (BSD-3-Clause)
+*/
+
+#ifndef DESUL_ATOMICS_LOAD_AND_STORE_SYCL_HPP_
+#define DESUL_ATOMICS_LOAD_AND_STORE_SYCL_HPP_
+
+#include <desul/atomics/Adapt_SYCL.hpp>
+#include <desul/atomics/Lock_Free_Types_SYCL.hpp>
+
+namespace desul {
+namespace Impl {
+
+template <class T, class MemoryOrder, class MemoryScope>
+void device_atomic_store(T* ptr, T val, MemoryOrder, MemoryScope scope) {
+  if constexpr (sizeof(T) == 4) {
+    static_assert(sizeof(unsigned int) == 4,
+                  "this function assumes an unsigned int is 32-bit");
+    sycl_atomic_ref<unsigned int, MemoryOrder, MemoryScope> ref(
+        reinterpret_cast<unsigned int&>(*ptr));
+    ref.store(reinterpret_cast<unsigned int&>(val));
+  } else if constexpr (sizeof(T) == 8) {
+    static_assert(sizeof(unsigned long long int) == 8,
+                  "this function assumes an unsigned long long is 64-bit");
+    sycl_atomic_ref<unsigned long long, MemoryOrder, MemoryScope> ref(
+        reinterpret_cast<unsigned long long&>(*ptr));
+    ref.store(reinterpret_cast<unsigned long long&>(val));
+  } else {
+    // This is a way to avoid deadlock in a subgroup
+    int done = 0;
+#if defined(__INTEL_LLVM_COMPILER) && __INTEL_LLVM_COMPILER >= 20250000
+    auto sg = sycl::ext::oneapi::this_work_item::get_sub_group();
+#else
+    auto sg = sycl::ext::oneapi::experimental::this_sub_group();
+#endif
+    using sycl::ext::oneapi::group_ballot;
+    using sycl::ext::oneapi::sub_group_mask;
+    sub_group_mask active = group_ballot(sg, 1);
+    sub_group_mask done_active = group_ballot(sg, 0);
+    while (active != done_active) {
+      if (!done) {
+        if (lock_address_sycl((void*)ptr, scope)) {
+          if (std::is_same<MemoryOrder, MemoryOrderSeqCst>::value)
+            atomic_thread_fence(MemoryOrderRelease(), scope);
+          atomic_thread_fence(MemoryOrderAcquire(), scope);
+          *ptr = val;
+          unlock_address_sycl((void*)ptr, scope);
+          done = 1;
+        }
+      }
+      done_active = group_ballot(sg, done);
+    }
+  }
+}
+
+template <class T, class MemoryOrder, class MemoryScope>
+T device_atomic_load(const T* ptr, MemoryOrder, MemoryScope scope) {
+  if constexpr (sizeof(T) == 4) {
+    static_assert(sizeof(unsigned int) == 4,
+                  "this function assumes an unsigned int is 32-bit");
+    sycl_atomic_ref<unsigned int, MemoryOrder, MemoryScope> ref(
+        reinterpret_cast<unsigned int&>(const_cast<T&>(*ptr)));
+    auto sycl_return = ref.load();
+    return reinterpret_cast<T&>(sycl_return);
+  } else if constexpr (sizeof(T) == 8) {
+    static_assert(sizeof(unsigned long long int) == 8,
+                  "this function assumes an unsigned long long is 64-bit");
+    sycl_atomic_ref<unsigned long long, MemoryOrder, MemoryScope> ref(
+        reinterpret_cast<unsigned long long&>(const_cast<T&>(*ptr)));
+    auto sycl_return = ref.load();
+    return reinterpret_cast<T&>(sycl_return);
+  } else {
+    // This is a way to avoid deadlock in a subgroup
+    T ret;
+    int done = 0;
+#if defined(__INTEL_LLVM_COMPILER) && __INTEL_LLVM_COMPILER >= 20250000
+    auto sg = sycl::ext::oneapi::this_work_item::get_sub_group();
+#else
+    auto sg = sycl::ext::oneapi::experimental::this_sub_group();
+#endif
+    using sycl::ext::oneapi::group_ballot;
+    using sycl::ext::oneapi::sub_group_mask;
+    sub_group_mask active = group_ballot(sg, 1);
+    sub_group_mask done_active = group_ballot(sg, 0);
+    while (active != done_active) {
+      if (!done) {
+        if (lock_address_sycl((void*)ptr, scope)) {
+          if (std::is_same<MemoryOrder, MemoryOrderSeqCst>::value)
+            atomic_thread_fence(MemoryOrderRelease(), scope);
+          atomic_thread_fence(MemoryOrderAcquire(), scope);
+          ret = *ptr;
+          unlock_address_sycl((void*)ptr, scope);
+          done = 1;
+        }
+      }
+      done_active = group_ballot(sg, done);
+    }
+    return ret;
+  }
+}
+
+}  // namespace Impl
+}  // namespace desul
+
+#endif
diff --git a/lib/kokkos/tpls/desul/include/desul/atomics/Load_And_Store_ScopeCaller.hpp b/lib/kokkos/tpls/desul/include/desul/atomics/Load_And_Store_ScopeCaller.hpp
new file mode 100644
index 00000000000..cf81f2a845f
--- /dev/null
+++ b/lib/kokkos/tpls/desul/include/desul/atomics/Load_And_Store_ScopeCaller.hpp
@@ -0,0 +1,39 @@
+/*
+Copyright (c) 2019, Lawrence Livermore National Security, LLC
+and DESUL project contributors. See the COPYRIGHT file for details.
+Source: https://github.com/desul/desul
+
+SPDX-License-Identifier: (BSD-3-Clause)
+*/
+
+#ifndef DESUL_ATOMICS_LOAD_AND_STORE_SCOPECALLER_HPP_
+#define DESUL_ATOMICS_LOAD_AND_STORE_SCOPECALLER_HPP_
+
+#include <desul/atomics/Common.hpp>
+#include <desul/atomics/Macros.hpp>
+
+namespace desul {
+
+#define DESUL_IMPL_LOAD_AND_STORE_SCOPECALLER(MEMORY_ORDER)                            \
+  template <class T>                                                                   \
+  DESUL_INLINE_FUNCTION T atomic_load(T const* ptr, MEMORY_ORDER, MemoryScopeCaller) { \
+    return *ptr;                                                                       \
+  }                                                                                    \
+                                                                                       \
+  template <class T>                                                                   \
+  DESUL_INLINE_FUNCTION void atomic_store(                                             \
+      T* ptr, T val, MEMORY_ORDER, MemoryScopeCaller) {                                \
+    *ptr = val;                                                                        \
+  }
+
+DESUL_IMPL_LOAD_AND_STORE_SCOPECALLER(MemoryOrderSeqCst)
+DESUL_IMPL_LOAD_AND_STORE_SCOPECALLER(MemoryOrderAcqRel)
+DESUL_IMPL_LOAD_AND_STORE_SCOPECALLER(MemoryOrderRelease)
+DESUL_IMPL_LOAD_AND_STORE_SCOPECALLER(MemoryOrderAcquire)
+DESUL_IMPL_LOAD_AND_STORE_SCOPECALLER(MemoryOrderRelaxed)
+
+#undef DESUL_IMPL_LOAD_AND_STORE_SCOPECALLER
+
+}  // namespace desul
+
+#endif
diff --git a/lib/kokkos/tpls/desul/include/desul/atomics/Lock_Free_Fetch_Op.hpp b/lib/kokkos/tpls/desul/include/desul/atomics/Lock_Free_Fetch_Op.hpp
index a06b404ba7d..3e337e4451c 100644
--- a/lib/kokkos/tpls/desul/include/desul/atomics/Lock_Free_Fetch_Op.hpp
+++ b/lib/kokkos/tpls/desul/include/desul/atomics/Lock_Free_Fetch_Op.hpp
@@ -21,36 +21,36 @@ SPDX-License-Identifier: (BSD-3-Clause)
 namespace desul {
 namespace Impl {
 
-#define DESUL_IMPL_ATOMIC_FETCH_OPER(ANNOTATION, HOST_OR_DEVICE)                     \
-  template <class Oper,                                                              \
-            class T,                                                                 \
-            class MemoryOrder,                                                       \
-            class MemoryScope,                                                       \
-            std::enable_if_t<HOST_OR_DEVICE##_atomic_always_lock_free<T>, int> = 0>  \
-  ANNOTATION T HOST_OR_DEVICE##_atomic_fetch_oper(                                   \
-      const Oper& op,                                                                \
-      T* const dest,                                                                 \
-      dont_deduce_this_parameter_t<const T> val,                                     \
-      MemoryOrder order,                                                             \
-      MemoryScope scope) {                                                           \
-    using cas_t = atomic_compare_exchange_t<T>;                                      \
-    cas_t oldval = reinterpret_cast<cas_t&>(*dest);                                  \
-    cas_t assume = oldval;                                                           \
-                                                                                     \
-    do {                                                                             \
-      if (check_early_exit(op, reinterpret_cast<T&>(oldval), val))                   \
-        return reinterpret_cast<T&>(oldval);                                         \
-      assume = oldval;                                                               \
-      T newval = op.apply(reinterpret_cast<T&>(assume), val);                        \
-      oldval =                                                                       \
-          HOST_OR_DEVICE##_atomic_compare_exchange(reinterpret_cast<cas_t*>(dest),   \
-                                                   assume,                           \
-                                                   reinterpret_cast<cas_t&>(newval), \
-                                                   order,                            \
-                                                   scope);                           \
-    } while (assume != oldval);                                                      \
-                                                                                     \
-    return reinterpret_cast<T&>(oldval);                                             \
+#define DESUL_IMPL_ATOMIC_FETCH_OPER(ANNOTATION, HOST_OR_DEVICE)                       \
+  template <class Oper,                                                                \
+            class T,                                                                   \
+            class MemoryOrder,                                                         \
+            class MemoryScope,                                                         \
+            std::enable_if_t<HOST_OR_DEVICE##_atomic_always_lock_free<T>, int> = 0>    \
+  ANNOTATION T HOST_OR_DEVICE##_atomic_fetch_oper(                                     \
+      const Oper& op,                                                                  \
+      T* const dest,                                                                   \
+      dont_deduce_this_parameter_t<const T> val,                                       \
+      MemoryOrder order,                                                               \
+      MemoryScope scope) {                                                             \
+    using cas_t = atomic_compare_exchange_t<T>;                                        \
+    cas_t oldval = *reinterpret_cast<cas_t*>(dest);                                    \
+    cas_t assume = oldval;                                                             \
+                                                                                       \
+    do {                                                                               \
+      if (check_early_exit(op, reinterpret_cast<T&>(oldval), val))                     \
+        return reinterpret_cast<T&>(oldval);                                           \
+      assume = oldval;                                                                 \
+      T newval = op.apply(reinterpret_cast<T&>(assume), val);                          \
+      oldval =                                                                         \
+          HOST_OR_DEVICE##_atomic_compare_exchange(reinterpret_cast<cas_t*>(dest),     \
+                                                   assume,                             \
+                                                   *reinterpret_cast<cas_t*>(&newval), \
+                                                   order,                              \
+                                                   scope);                             \
+    } while (assume != oldval);                                                        \
+                                                                                       \
+    return reinterpret_cast<T&>(oldval);                                               \
   }
 
 DESUL_IMPL_ATOMIC_FETCH_OPER(DESUL_IMPL_HOST_FUNCTION, host)
diff --git a/lib/kokkos/tpls/desul/include/desul/atomics/Lock_Free_Types_CUDA.hpp b/lib/kokkos/tpls/desul/include/desul/atomics/Lock_Free_Types_CUDA.hpp
new file mode 100644
index 00000000000..09657af3ba1
--- /dev/null
+++ b/lib/kokkos/tpls/desul/include/desul/atomics/Lock_Free_Types_CUDA.hpp
@@ -0,0 +1,23 @@
+/*
+Copyright (c) 2019, Lawrence Livermore National Security, LLC
+and DESUL project contributors. See the COPYRIGHT file for details.
+Source: https://github.com/desul/desul
+
+SPDX-License-Identifier: (BSD-3-Clause)
+*/
+
+#ifndef DESUL_LOCK_FREE_TYPES_CUDA_HPP_
+#define DESUL_LOCK_FREE_TYPES_CUDA_HPP_
+
+#include <desul/atomics/Common.hpp>
+
+namespace desul {
+namespace Impl {
+
+template <class T>
+inline constexpr bool device_atomic_always_lock_free<T, void> = (sizeof(T) == 4) ||
+                                                                (sizeof(T) == 8);
+
+}  // namespace Impl
+}  // namespace desul
+#endif
diff --git a/lib/kokkos/tpls/desul/include/desul/atomics/Lock_Free_Types_GCC.hpp b/lib/kokkos/tpls/desul/include/desul/atomics/Lock_Free_Types_GCC.hpp
new file mode 100644
index 00000000000..3e5d68685b2
--- /dev/null
+++ b/lib/kokkos/tpls/desul/include/desul/atomics/Lock_Free_Types_GCC.hpp
@@ -0,0 +1,31 @@
+/*
+Copyright (c) 2019, Lawrence Livermore National Security, LLC
+and DESUL project contributors. See the COPYRIGHT file for details.
+Source: https://github.com/desul/desul
+
+SPDX-License-Identifier: (BSD-3-Clause)
+*/
+
+#ifndef DESUL_LOCK_FREE_TYPES_GCC_HPP_
+#define DESUL_LOCK_FREE_TYPES_GCC_HPP_
+
+#include <desul/atomics/Common.hpp>
+
+namespace desul {
+namespace Impl {
+
+template <class T>
+inline constexpr bool host_atomic_always_lock_free<T, void> =
+#ifndef DESUL_HAVE_LIBATOMIC
+    ((sizeof(T) == 1 && alignof(T) == 1) || (sizeof(T) == 2 && alignof(T) == 2) ||
+     (sizeof(T) == 4 && alignof(T) == 4) || (sizeof(T) == 8 && alignof(T) == 8)
+#ifdef DESUL_HAVE_16BYTE_LOCK_FREE_ATOMICS_HOST
+     || (sizeof(T) == 16 && alignof(T) == 16)
+#endif
+         ) &&
+#endif
+    std::is_trivially_copyable<T>::value;
+
+}  // namespace Impl
+}  // namespace desul
+#endif
diff --git a/lib/kokkos/tpls/desul/include/desul/atomics/Lock_Free_Types_HIP.hpp b/lib/kokkos/tpls/desul/include/desul/atomics/Lock_Free_Types_HIP.hpp
new file mode 100644
index 00000000000..2fec52c1379
--- /dev/null
+++ b/lib/kokkos/tpls/desul/include/desul/atomics/Lock_Free_Types_HIP.hpp
@@ -0,0 +1,25 @@
+/*
+Copyright (c) 2019, Lawrence Livermore National Security, LLC
+and DESUL project contributors. See the COPYRIGHT file for details.
+Source: https://github.com/desul/desul
+
+SPDX-License-Identifier: (BSD-3-Clause)
+*/
+
+#ifndef DESUL_LOCK_FREE_TYPES_HIP_HPP_
+#define DESUL_LOCK_FREE_TYPES_HIP_HPP_
+
+#include <desul/atomics/Common.hpp>
+
+namespace desul {
+namespace Impl {
+
+template <class T>
+inline constexpr bool device_atomic_always_lock_free<T, void> =
+    ((sizeof(T) == 1 && alignof(T) == 1) || (sizeof(T) == 4 && alignof(T) == 4) ||
+     (sizeof(T) == 8 && alignof(T) == 8)) &&
+    std::is_trivially_copyable<T>::value;
+
+}  // namespace Impl
+}  // namespace desul
+#endif
diff --git a/lib/kokkos/tpls/desul/include/desul/atomics/Lock_Free_Types_MSVC.hpp b/lib/kokkos/tpls/desul/include/desul/atomics/Lock_Free_Types_MSVC.hpp
new file mode 100644
index 00000000000..8a15e21089a
--- /dev/null
+++ b/lib/kokkos/tpls/desul/include/desul/atomics/Lock_Free_Types_MSVC.hpp
@@ -0,0 +1,26 @@
+/*
+Copyright (c) 2019, Lawrence Livermore National Security, LLC
+and DESUL project contributors. See the COPYRIGHT file for details.
+Source: https://github.com/desul/desul
+
+SPDX-License-Identifier: (BSD-3-Clause)
+*/
+
+#ifndef DESUL_LOCK_FREE_TYPES_MSVC_HPP_
+#define DESUL_LOCK_FREE_TYPES_MSVC_HPP_
+
+#include <desul/atomics/Common.hpp>
+
+namespace desul {
+namespace Impl {
+
+template <class T>
+inline constexpr bool host_atomic_always_lock_free<T, void> = (sizeof(T) == 1) ||
+                                                              (sizeof(T) == 2) ||
+                                                              (sizeof(T) == 4) ||
+                                                              (sizeof(T) == 8) ||
+                                                              (sizeof(T) == 16);
+
+}
+}  // namespace desul
+#endif
diff --git a/lib/kokkos/tpls/desul/include/desul/atomics/Lock_Free_Types_OpenACC.hpp b/lib/kokkos/tpls/desul/include/desul/atomics/Lock_Free_Types_OpenACC.hpp
new file mode 100644
index 00000000000..f74ad3d142c
--- /dev/null
+++ b/lib/kokkos/tpls/desul/include/desul/atomics/Lock_Free_Types_OpenACC.hpp
@@ -0,0 +1,23 @@
+/*
+Copyright (c) 2019, Lawrence Livermore National Security, LLC
+and DESUL project contributors. See the COPYRIGHT file for details.
+Source: https://github.com/desul/desul
+
+SPDX-License-Identifier: (BSD-3-Clause)
+*/
+
+#ifndef DESUL_LOCK_FREE_TYPES_OPENACC_HPP_
+#define DESUL_LOCK_FREE_TYPES_OPENACC_HPP_
+
+#include <desul/atomics/Common.hpp>
+
+namespace desul {
+namespace Impl {
+
+template <class T>
+inline constexpr bool device_atomic_always_lock_free<T, void> = (sizeof(T) == 4) ||
+                                                                (sizeof(T) == 8);
+
+}  // namespace Impl
+}  // namespace desul
+#endif
diff --git a/lib/kokkos/tpls/desul/include/desul/atomics/Lock_Free_Types_OpenMP.hpp b/lib/kokkos/tpls/desul/include/desul/atomics/Lock_Free_Types_OpenMP.hpp
new file mode 100644
index 00000000000..0c400dba752
--- /dev/null
+++ b/lib/kokkos/tpls/desul/include/desul/atomics/Lock_Free_Types_OpenMP.hpp
@@ -0,0 +1,23 @@
+/*
+Copyright (c) 2019, Lawrence Livermore National Security, LLC
+and DESUL project contributors. See the COPYRIGHT file for details.
+Source: https://github.com/desul/desul
+
+SPDX-License-Identifier: (BSD-3-Clause)
+*/
+
+#ifndef DESUL_LOCK_FREE_TYPES_OPENMP_HPP_
+#define DESUL_LOCK_FREE_TYPES_OPENMP_HPP_
+
+#include <desul/atomics/Common.hpp>
+
+namespace desul {
+namespace Impl {
+
+template <class T>
+inline constexpr bool host_atomic_always_lock_free<T, void> = (sizeof(T) == 4) ||
+                                                              (sizeof(T) == 8);
+
+}
+}  // namespace desul
+#endif
diff --git a/lib/kokkos/tpls/desul/include/desul/atomics/Lock_Free_Types_SYCL.hpp b/lib/kokkos/tpls/desul/include/desul/atomics/Lock_Free_Types_SYCL.hpp
new file mode 100644
index 00000000000..800ef952275
--- /dev/null
+++ b/lib/kokkos/tpls/desul/include/desul/atomics/Lock_Free_Types_SYCL.hpp
@@ -0,0 +1,23 @@
+/*
+Copyright (c) 2019, Lawrence Livermore National Security, LLC
+and DESUL project contributors. See the COPYRIGHT file for details.
+Source: https://github.com/desul/desul
+
+SPDX-License-Identifier: (BSD-3-Clause)
+*/
+
+#ifndef DESUL_LOCK_FREE_TYPES_SYCL_HPP_
+#define DESUL_LOCK_FREE_TYPES_SYCL_HPP_
+
+#include <desul/atomics/Common.hpp>
+
+namespace desul {
+namespace Impl {
+
+template <class T>
+inline constexpr bool device_atomic_always_lock_free<T, void> = (sizeof(T) == 4) ||
+                                                                (sizeof(T) == 8);
+
+}  // namespace Impl
+}  // namespace desul
+#endif
diff --git a/lib/kokkos/tpls/desul/include/desul/atomics/Macros.hpp b/lib/kokkos/tpls/desul/include/desul/atomics/Macros.hpp
index 3d2b4b49e7d..a7641d9983c 100644
--- a/lib/kokkos/tpls/desul/include/desul/atomics/Macros.hpp
+++ b/lib/kokkos/tpls/desul/include/desul/atomics/Macros.hpp
@@ -177,4 +177,25 @@ static constexpr bool desul_impl_omp_on_host() { return false; }
 #define DESUL_IMPL_EXPORT
 #endif
 
+// Fallback Load and store implementations
+// NOTE: We would want to use atomic_oper_fetch in the fallback implementation of
+// atomic_store to avoid reading potentially uninitialized values which would yield
+// undefined behavior. As atomic_oper_fetch is not implemented, we have specializations
+// of the lock based fetch_oper for _store_fetch_operator that uses a default
+// constructed value instead of reading from a potentially uninitialized address.
+#define DESUL_IMPL_ATOMIC_LOAD_AND_STORE_WITH_CAS(ANNOTATION, HOST_OR_DEVICE)         \
+  template <class T, class MemoryOrder, class MemoryScope>                            \
+  ANNOTATION T HOST_OR_DEVICE##_atomic_load(                                          \
+      const T* const dest, MemoryOrder order, MemoryScope scope) {                    \
+    return HOST_OR_DEVICE##_atomic_fetch_oper(                                        \
+        _load_fetch_operator<T, const T>(), const_cast<T*>(dest), T(), order, scope); \
+  }                                                                                   \
+                                                                                      \
+  template <class T, class MemoryOrder, class MemoryScope>                            \
+  ANNOTATION void HOST_OR_DEVICE##_atomic_store(                                      \
+      T* const dest, const T val, MemoryOrder order, MemoryScope scope) {             \
+    (void)HOST_OR_DEVICE##_atomic_fetch_oper(                                         \
+        _store_fetch_operator<T, const T>(), dest, val, order, scope);                \
+  }
+
 #endif  // DESUL_ATOMICS_MACROS_HPP_
diff --git a/lib/kokkos/tpls/desul/include/desul/atomics/cuda/CUDA_asm_loadstore.hpp b/lib/kokkos/tpls/desul/include/desul/atomics/cuda/CUDA_asm_loadstore.hpp
new file mode 100644
index 00000000000..cf87674b72e
--- /dev/null
+++ b/lib/kokkos/tpls/desul/include/desul/atomics/cuda/CUDA_asm_loadstore.hpp
@@ -0,0 +1,9 @@
+#include <limits>
+
+namespace desul {
+namespace Impl {
+
+#include <desul/atomics/cuda/cuda_cc7_asm_loadstore.inc>
+
+}  // namespace Impl
+}  // namespace desul
diff --git a/lib/kokkos/tpls/desul/include/desul/atomics/cuda/cuda_cc7_asm_atomic_fetch_op.inc_isglobal b/lib/kokkos/tpls/desul/include/desul/atomics/cuda/cuda_cc7_asm_atomic_fetch_op.inc_isglobal
index dd359405b5e..17b258179ca 100644
--- a/lib/kokkos/tpls/desul/include/desul/atomics/cuda/cuda_cc7_asm_atomic_fetch_op.inc_isglobal
+++ b/lib/kokkos/tpls/desul/include/desul/atomics/cuda/cuda_cc7_asm_atomic_fetch_op.inc_isglobal
@@ -7,7 +7,7 @@
 #define __DESUL_IMPL_CUDA_ASM_ATOMIC_FETCH_AND() \
 template<class ctype> \
 inline __device__ typename std::enable_if<sizeof(ctype)==4, ctype>::type device_atomic_fetch_and(ctype* dest, ctype value, __DESUL_IMPL_CUDA_ASM_MEMORY_ORDER, __DESUL_IMPL_CUDA_ASM_MEMORY_SCOPE) { \
-  uint32_t asm_value = reinterpret_cast<uint32_t&>(value); \
+  uint32_t asm_value = *reinterpret_cast<uint32_t*>(&value); \
   uint32_t asm_result = 0u; \
   if(__isGlobal(dest)) { \
   asm volatile("atom.and.global" __DESUL_IMPL_CUDA_ASM_MEMORY_ORDER_ASM __DESUL_IMPL_CUDA_ASM_MEMORY_SCOPE_ASM ".b32" " %0,[%1],%2;" : "=r"(asm_result) : "l"(dest),"r"(asm_value) : "memory"); \
@@ -18,7 +18,7 @@ inline __device__ typename std::enable_if<sizeof(ctype)==4, ctype>::type device_
 } \
 template<class ctype> \
 inline __device__ typename std::enable_if<sizeof(ctype)==8, ctype>::type device_atomic_fetch_and(ctype* dest, ctype value, __DESUL_IMPL_CUDA_ASM_MEMORY_ORDER, __DESUL_IMPL_CUDA_ASM_MEMORY_SCOPE) { \
-  uint64_t asm_value = reinterpret_cast<uint64_t&>(value); \
+  uint64_t asm_value = *reinterpret_cast<uint64_t*>(&value); \
   uint64_t asm_result = 0u; \
   if(__isGlobal(dest)) { \
   asm volatile("atom.and.global" __DESUL_IMPL_CUDA_ASM_MEMORY_ORDER_ASM __DESUL_IMPL_CUDA_ASM_MEMORY_SCOPE_ASM ".b64" " %0,[%1],%2;" : "=l"(asm_result) : "l"(dest),"l"(asm_value) : "memory"); \
@@ -31,7 +31,7 @@ inline __device__ typename std::enable_if<sizeof(ctype)==8, ctype>::type device_
 #define __DESUL_IMPL_CUDA_ASM_ATOMIC_FETCH_OR() \
 template<class ctype> \
 inline __device__ typename std::enable_if<sizeof(ctype)==4, ctype>::type device_atomic_fetch_or(ctype* dest, ctype value, __DESUL_IMPL_CUDA_ASM_MEMORY_ORDER, __DESUL_IMPL_CUDA_ASM_MEMORY_SCOPE) { \
-  uint32_t asm_value = reinterpret_cast<uint32_t&>(value); \
+  uint32_t asm_value = *reinterpret_cast<uint32_t*>(&value); \
   uint32_t asm_result = 0u; \
   if(__isGlobal(dest)) { \
   asm volatile("atom.or.global" __DESUL_IMPL_CUDA_ASM_MEMORY_ORDER_ASM __DESUL_IMPL_CUDA_ASM_MEMORY_SCOPE_ASM ".b32" " %0,[%1],%2;" : "=r"(asm_result) : "l"(dest),"r"(asm_value) : "memory"); \
@@ -42,7 +42,7 @@ inline __device__ typename std::enable_if<sizeof(ctype)==4, ctype>::type device_
 } \
 template<class ctype> \
 inline __device__ typename std::enable_if<sizeof(ctype)==8, ctype>::type device_atomic_fetch_or(ctype* dest, ctype value, __DESUL_IMPL_CUDA_ASM_MEMORY_ORDER, __DESUL_IMPL_CUDA_ASM_MEMORY_SCOPE) { \
-  uint64_t asm_value = reinterpret_cast<uint64_t&>(value); \
+  uint64_t asm_value = *reinterpret_cast<uint64_t*>(&value); \
   uint64_t asm_result = 0u; \
   if(__isGlobal(dest)) { \
   asm volatile("atom.or.global" __DESUL_IMPL_CUDA_ASM_MEMORY_ORDER_ASM __DESUL_IMPL_CUDA_ASM_MEMORY_SCOPE_ASM ".b64" " %0,[%1],%2;" : "=l"(asm_result) : "l"(dest),"l"(asm_value) : "memory"); \
@@ -55,7 +55,7 @@ inline __device__ typename std::enable_if<sizeof(ctype)==8, ctype>::type device_
 #define __DESUL_IMPL_CUDA_ASM_ATOMIC_FETCH_XOR() \
 template<class ctype> \
 inline __device__ typename std::enable_if<sizeof(ctype)==4, ctype>::type device_atomic_fetch_xor(ctype* dest, ctype value, __DESUL_IMPL_CUDA_ASM_MEMORY_ORDER, __DESUL_IMPL_CUDA_ASM_MEMORY_SCOPE) { \
-  uint32_t asm_value = reinterpret_cast<uint32_t&>(value); \
+  uint32_t asm_value = *reinterpret_cast<uint32_t*>(&value); \
   uint32_t asm_result = 0u; \
   if(__isGlobal(dest)) { \
   asm volatile("atom.xor.global" __DESUL_IMPL_CUDA_ASM_MEMORY_ORDER_ASM __DESUL_IMPL_CUDA_ASM_MEMORY_SCOPE_ASM ".b32" " %0,[%1],%2;" : "=r"(asm_result) : "l"(dest),"r"(asm_value) : "memory"); \
@@ -66,7 +66,7 @@ inline __device__ typename std::enable_if<sizeof(ctype)==4, ctype>::type device_
 } \
 template<class ctype> \
 inline __device__ typename std::enable_if<sizeof(ctype)==8, ctype>::type device_atomic_fetch_xor(ctype* dest, ctype value, __DESUL_IMPL_CUDA_ASM_MEMORY_ORDER, __DESUL_IMPL_CUDA_ASM_MEMORY_SCOPE) { \
-  uint64_t asm_value = reinterpret_cast<uint64_t&>(value); \
+  uint64_t asm_value = *reinterpret_cast<uint64_t*>(&value); \
   uint64_t asm_result = 0u; \
   if(__isGlobal(dest)) { \
   asm volatile("atom.xor.global" __DESUL_IMPL_CUDA_ASM_MEMORY_ORDER_ASM __DESUL_IMPL_CUDA_ASM_MEMORY_SCOPE_ASM ".b64" " %0,[%1],%2;" : "=l"(asm_result) : "l"(dest),"l"(asm_value) : "memory"); \
diff --git a/lib/kokkos/tpls/desul/include/desul/atomics/cuda/cuda_cc7_asm_atomic_fetch_op.inc_predicate b/lib/kokkos/tpls/desul/include/desul/atomics/cuda/cuda_cc7_asm_atomic_fetch_op.inc_predicate
index 2c0fe9e132c..7fd24d8bb2f 100644
--- a/lib/kokkos/tpls/desul/include/desul/atomics/cuda/cuda_cc7_asm_atomic_fetch_op.inc_predicate
+++ b/lib/kokkos/tpls/desul/include/desul/atomics/cuda/cuda_cc7_asm_atomic_fetch_op.inc_predicate
@@ -7,7 +7,7 @@
 #define __DESUL_IMPL_CUDA_ASM_ATOMIC_FETCH_AND() \
 template<class ctype> \
 inline __device__ typename std::enable_if<sizeof(ctype)==4, ctype>::type device_atomic_fetch_and(ctype* dest, ctype value, __DESUL_IMPL_CUDA_ASM_MEMORY_ORDER, __DESUL_IMPL_CUDA_ASM_MEMORY_SCOPE) { \
-  uint32_t asm_value = reinterpret_cast<uint32_t&>(value); \
+  uint32_t asm_value = *reinterpret_cast<uint32_t*>(&value); \
   uint32_t asm_result = 0u; \
   asm volatile( \
           "{\n\t" \
@@ -21,7 +21,7 @@ inline __device__ typename std::enable_if<sizeof(ctype)==4, ctype>::type device_
 } \
 template<class ctype> \
 inline __device__ typename std::enable_if<sizeof(ctype)==8, ctype>::type device_atomic_fetch_and(ctype* dest, ctype value, __DESUL_IMPL_CUDA_ASM_MEMORY_ORDER, __DESUL_IMPL_CUDA_ASM_MEMORY_SCOPE) { \
-  uint64_t asm_value = reinterpret_cast<uint64_t&>(value); \
+  uint64_t asm_value = *reinterpret_cast<uint64_t*>(&value); \
   uint64_t asm_result = 0u; \
   asm volatile( \
           "{\n\t" \
@@ -37,7 +37,7 @@ inline __device__ typename std::enable_if<sizeof(ctype)==8, ctype>::type device_
 #define __DESUL_IMPL_CUDA_ASM_ATOMIC_FETCH_OR() \
 template<class ctype> \
 inline __device__ typename std::enable_if<sizeof(ctype)==4, ctype>::type device_atomic_fetch_or(ctype* dest, ctype value, __DESUL_IMPL_CUDA_ASM_MEMORY_ORDER, __DESUL_IMPL_CUDA_ASM_MEMORY_SCOPE) { \
-  uint32_t asm_value = reinterpret_cast<uint32_t&>(value); \
+  uint32_t asm_value = *reinterpret_cast<uint32_t*>(&value); \
   uint32_t asm_result = 0u; \
   asm volatile( \
           "{\n\t" \
@@ -51,7 +51,7 @@ inline __device__ typename std::enable_if<sizeof(ctype)==4, ctype>::type device_
 } \
 template<class ctype> \
 inline __device__ typename std::enable_if<sizeof(ctype)==8, ctype>::type device_atomic_fetch_or(ctype* dest, ctype value, __DESUL_IMPL_CUDA_ASM_MEMORY_ORDER, __DESUL_IMPL_CUDA_ASM_MEMORY_SCOPE) { \
-  uint64_t asm_value = reinterpret_cast<uint64_t&>(value); \
+  uint64_t asm_value = *reinterpret_cast<uint64_t*>(&value); \
   uint64_t asm_result = 0u; \
   asm volatile( \
           "{\n\t" \
@@ -67,7 +67,7 @@ inline __device__ typename std::enable_if<sizeof(ctype)==8, ctype>::type device_
 #define __DESUL_IMPL_CUDA_ASM_ATOMIC_FETCH_XOR() \
 template<class ctype> \
 inline __device__ typename std::enable_if<sizeof(ctype)==4, ctype>::type device_atomic_fetch_xor(ctype* dest, ctype value, __DESUL_IMPL_CUDA_ASM_MEMORY_ORDER, __DESUL_IMPL_CUDA_ASM_MEMORY_SCOPE) { \
-  uint32_t asm_value = reinterpret_cast<uint32_t&>(value); \
+  uint32_t asm_value = *reinterpret_cast<uint32_t*>(&value); \
   uint32_t asm_result = 0u; \
   asm volatile( \
           "{\n\t" \
@@ -81,7 +81,7 @@ inline __device__ typename std::enable_if<sizeof(ctype)==4, ctype>::type device_
 } \
 template<class ctype> \
 inline __device__ typename std::enable_if<sizeof(ctype)==8, ctype>::type device_atomic_fetch_xor(ctype* dest, ctype value, __DESUL_IMPL_CUDA_ASM_MEMORY_ORDER, __DESUL_IMPL_CUDA_ASM_MEMORY_SCOPE) { \
-  uint64_t asm_value = reinterpret_cast<uint64_t&>(value); \
+  uint64_t asm_value = *reinterpret_cast<uint64_t*>(&value); \
   uint64_t asm_result = 0u; \
   asm volatile( \
           "{\n\t" \
diff --git a/lib/kokkos/tpls/desul/include/desul/atomics/cuda/cuda_cc7_asm_exchange_op.inc b/lib/kokkos/tpls/desul/include/desul/atomics/cuda/cuda_cc7_asm_exchange_op.inc
index eccafde74b4..5419db553d4 100644
--- a/lib/kokkos/tpls/desul/include/desul/atomics/cuda/cuda_cc7_asm_exchange_op.inc
+++ b/lib/kokkos/tpls/desul/include/desul/atomics/cuda/cuda_cc7_asm_exchange_op.inc
@@ -2,14 +2,14 @@
 #define __DESUL_IMPL_CUDA_ASM_ATOMIC_EXCHANGE() \
 template<class ctype> \
 inline __device__ typename ::std::enable_if<sizeof(ctype)==4, ctype>::type device_atomic_exchange(ctype* dest, ctype value, __DESUL_IMPL_CUDA_ASM_MEMORY_ORDER, __DESUL_IMPL_CUDA_ASM_MEMORY_SCOPE) { \
-  uint32_t asm_value = reinterpret_cast<uint32_t&>(value); \
+  uint32_t asm_value = *reinterpret_cast<uint32_t*>(&value); \
   uint32_t asm_result = 0u; \
   asm volatile("atom.exch" __DESUL_IMPL_CUDA_ASM_MEMORY_ORDER_ASM __DESUL_IMPL_CUDA_ASM_MEMORY_SCOPE_ASM ".b32" " %0,[%1],%2;" : "=r"(asm_result) : "l"(dest),"r"(asm_value) : "memory"); \
   return reinterpret_cast<ctype&>(asm_result); \
 } \
 template<class ctype> \
 inline __device__ typename ::std::enable_if<sizeof(ctype)==8, ctype>::type device_atomic_exchange(ctype* dest, ctype value, __DESUL_IMPL_CUDA_ASM_MEMORY_ORDER, __DESUL_IMPL_CUDA_ASM_MEMORY_SCOPE) { \
-  uint64_t asm_value = reinterpret_cast<uint64_t&>(value); \
+  uint64_t asm_value = *reinterpret_cast<uint64_t*>(&value); \
   uint64_t asm_result = 0u; \
   asm volatile("atom.exch" __DESUL_IMPL_CUDA_ASM_MEMORY_ORDER_ASM __DESUL_IMPL_CUDA_ASM_MEMORY_SCOPE_ASM ".b64" " %0,[%1],%2;" : "=l"(asm_result) : "l"(dest),"l"(asm_value) : "memory"); \
   return reinterpret_cast<ctype&>(asm_result); \
@@ -18,16 +18,16 @@ inline __device__ typename ::std::enable_if<sizeof(ctype)==8, ctype>::type devic
 #define __DESUL_IMPL_CUDA_ASM_ATOMIC_COMPARE_EXCHANGE() \
 template<class ctype> \
 inline __device__ typename ::std::enable_if<sizeof(ctype)==4, ctype>::type device_atomic_compare_exchange(ctype* dest, ctype compare, ctype value, __DESUL_IMPL_CUDA_ASM_MEMORY_ORDER, __DESUL_IMPL_CUDA_ASM_MEMORY_SCOPE) { \
-  uint32_t asm_value = reinterpret_cast<uint32_t&>(value); \
-  uint32_t asm_compare = reinterpret_cast<uint32_t&>(compare); \
+  uint32_t asm_value = *reinterpret_cast<uint32_t*>(&value); \
+  uint32_t asm_compare = *reinterpret_cast<uint32_t*>(&compare); \
   uint32_t asm_result = 0u; \
   asm volatile("atom.cas" __DESUL_IMPL_CUDA_ASM_MEMORY_ORDER_ASM __DESUL_IMPL_CUDA_ASM_MEMORY_SCOPE_ASM ".b32" " %0,[%1],%2,%3;" : "=r"(asm_result) : "l"(dest),"r"(asm_compare),"r"(asm_value) : "memory"); \
   return reinterpret_cast<ctype&>(asm_result); \
 } \
 template<class ctype> \
 inline __device__ typename ::std::enable_if<sizeof(ctype)==8, ctype>::type device_atomic_compare_exchange(ctype* dest, ctype compare, ctype value, __DESUL_IMPL_CUDA_ASM_MEMORY_ORDER, __DESUL_IMPL_CUDA_ASM_MEMORY_SCOPE) { \
-  uint64_t asm_value = reinterpret_cast<uint64_t&>(value); \
-  uint64_t asm_compare = reinterpret_cast<uint64_t&>(compare); \
+  uint64_t asm_value = *reinterpret_cast<uint64_t*>(&value); \
+  uint64_t asm_compare = *reinterpret_cast<uint64_t*>(&compare); \
   uint64_t asm_result = 0u; \
   asm volatile("atom.cas" __DESUL_IMPL_CUDA_ASM_MEMORY_ORDER_ASM __DESUL_IMPL_CUDA_ASM_MEMORY_SCOPE_ASM ".b64" " %0,[%1],%2,%3;" : "=l"(asm_result) : "l"(dest),"l"(asm_compare),"l"(asm_value) : "memory"); \
   return reinterpret_cast<ctype&>(asm_result); \
diff --git a/lib/kokkos/tpls/desul/include/desul/atomics/cuda/cuda_cc7_asm_load_op.inc b/lib/kokkos/tpls/desul/include/desul/atomics/cuda/cuda_cc7_asm_load_op.inc
new file mode 100644
index 00000000000..3675ba3dfe5
--- /dev/null
+++ b/lib/kokkos/tpls/desul/include/desul/atomics/cuda/cuda_cc7_asm_load_op.inc
@@ -0,0 +1,25 @@
+#define __DESUL_IMPL_CUDA_ASM_ATOMIC_LOAD() \
+template<class ctype> \
+inline __device__ ctype device_atomic_load(const ctype* dest, __DESUL_IMPL_CUDA_ASM_MEMORY_ORDER, typename std::enable_if<(sizeof(ctype)==4), __DESUL_IMPL_CUDA_ASM_MEMORY_SCOPE>::type) { \
+  uint32_t asm_result = 0u; \
+  if(__isGlobal(dest)) { \
+    asm volatile("ld.global" __DESUL_IMPL_CUDA_ASM_MEMORY_ORDER_ASM __DESUL_IMPL_CUDA_ASM_MEMORY_SCOPE_ASM ".b32" " %0,[%1];" : "=r"(asm_result) : "l"(dest) : "memory"); \
+  } else { \
+    asm volatile("ld" __DESUL_IMPL_CUDA_ASM_MEMORY_ORDER_ASM __DESUL_IMPL_CUDA_ASM_MEMORY_SCOPE_ASM ".b32" " %0,[%1];" : "=r"(asm_result) : "l"(dest) : "memory"); \
+  } \
+  return reinterpret_cast<ctype&>(asm_result); \
+} \
+template<class ctype> \
+inline __device__ ctype device_atomic_load(const ctype* dest, __DESUL_IMPL_CUDA_ASM_MEMORY_ORDER, typename std::enable_if<(sizeof(ctype)==8), __DESUL_IMPL_CUDA_ASM_MEMORY_SCOPE>::type) { \
+  uint64_t asm_result = 0u; \
+  if(__isGlobal(dest)) { \
+    asm volatile("ld.global" __DESUL_IMPL_CUDA_ASM_MEMORY_ORDER_ASM __DESUL_IMPL_CUDA_ASM_MEMORY_SCOPE_ASM ".b64" " %0,[%1];" : "=l"(asm_result) : "l"(dest) : "memory"); \
+  } else { \
+    asm volatile("ld" __DESUL_IMPL_CUDA_ASM_MEMORY_ORDER_ASM __DESUL_IMPL_CUDA_ASM_MEMORY_SCOPE_ASM ".b64" " %0,[%1];" : "=l"(asm_result) : "l"(dest) : "memory"); \
+  } \
+  return reinterpret_cast<ctype&>(asm_result); \
+}
+
+__DESUL_IMPL_CUDA_ASM_ATOMIC_LOAD()
+
+#undef __DESUL_IMPL_CUDA_ASM_ATOMIC_LOAD
diff --git a/lib/kokkos/tpls/desul/include/desul/atomics/cuda/cuda_cc7_asm_loadstore.inc b/lib/kokkos/tpls/desul/include/desul/atomics/cuda/cuda_cc7_asm_loadstore.inc
new file mode 100644
index 00000000000..0bc30c940c7
--- /dev/null
+++ b/lib/kokkos/tpls/desul/include/desul/atomics/cuda/cuda_cc7_asm_loadstore.inc
@@ -0,0 +1,18 @@
+// Non returning atomic operation (ptx red instruction) only exists for relaxed and release memorder
+#define __DESUL_IMPL_CUDA_ASM_MEMORY_SCOPE MemoryScopeDevice
+#define __DESUL_IMPL_CUDA_ASM_MEMORY_SCOPE_ASM ".gpu"
+#include "desul/atomics/cuda/cuda_cc7_asm_loadstore_memorder.inc"
+#undef __DESUL_IMPL_CUDA_ASM_MEMORY_SCOPE
+#undef __DESUL_IMPL_CUDA_ASM_MEMORY_SCOPE_ASM
+
+#define __DESUL_IMPL_CUDA_ASM_MEMORY_SCOPE MemoryScopeNode
+#define __DESUL_IMPL_CUDA_ASM_MEMORY_SCOPE_ASM ".sys"
+#include "desul/atomics/cuda/cuda_cc7_asm_loadstore_memorder.inc"
+#undef __DESUL_IMPL_CUDA_ASM_MEMORY_SCOPE
+#undef __DESUL_IMPL_CUDA_ASM_MEMORY_SCOPE_ASM
+
+#define __DESUL_IMPL_CUDA_ASM_MEMORY_SCOPE MemoryScopeCore
+#define __DESUL_IMPL_CUDA_ASM_MEMORY_SCOPE_ASM ".cta"
+#include "desul/atomics/cuda/cuda_cc7_asm_loadstore_memorder.inc"
+#undef __DESUL_IMPL_CUDA_ASM_MEMORY_SCOPE
+#undef __DESUL_IMPL_CUDA_ASM_MEMORY_SCOPE_ASM
diff --git a/lib/kokkos/tpls/desul/include/desul/atomics/cuda/cuda_cc7_asm_loadstore_memorder.inc b/lib/kokkos/tpls/desul/include/desul/atomics/cuda/cuda_cc7_asm_loadstore_memorder.inc
new file mode 100644
index 00000000000..5e8f37247bd
--- /dev/null
+++ b/lib/kokkos/tpls/desul/include/desul/atomics/cuda/cuda_cc7_asm_loadstore_memorder.inc
@@ -0,0 +1,20 @@
+// Non returning atomic operation (ptx red instruction) only exists for relaxed and release memorder
+#define __DESUL_IMPL_CUDA_ASM_MEMORY_ORDER MemoryOrderRelaxed
+#define __DESUL_IMPL_CUDA_ASM_MEMORY_ORDER_ASM ".relaxed"
+#include "desul/atomics/cuda/cuda_cc7_asm_load_op.inc"
+#include "desul/atomics/cuda/cuda_cc7_asm_store_op.inc"
+#undef __DESUL_IMPL_CUDA_ASM_MEMORY_ORDER
+#undef __DESUL_IMPL_CUDA_ASM_MEMORY_ORDER_ASM
+
+#define __DESUL_IMPL_CUDA_ASM_MEMORY_ORDER MemoryOrderRelease
+#define __DESUL_IMPL_CUDA_ASM_MEMORY_ORDER_ASM ".release"
+#include "desul/atomics/cuda/cuda_cc7_asm_store_op.inc"
+#undef __DESUL_IMPL_CUDA_ASM_MEMORY_ORDER
+#undef __DESUL_IMPL_CUDA_ASM_MEMORY_ORDER_ASM
+
+
+#define __DESUL_IMPL_CUDA_ASM_MEMORY_ORDER MemoryOrderAcquire
+#define __DESUL_IMPL_CUDA_ASM_MEMORY_ORDER_ASM ".acquire"
+#include "desul/atomics/cuda/cuda_cc7_asm_load_op.inc"
+#undef __DESUL_IMPL_CUDA_ASM_MEMORY_ORDER
+#undef __DESUL_IMPL_CUDA_ASM_MEMORY_ORDER_ASM
diff --git a/lib/kokkos/tpls/desul/include/desul/atomics/cuda/cuda_cc7_asm_store_op.inc b/lib/kokkos/tpls/desul/include/desul/atomics/cuda/cuda_cc7_asm_store_op.inc
new file mode 100644
index 00000000000..dcddab80e16
--- /dev/null
+++ b/lib/kokkos/tpls/desul/include/desul/atomics/cuda/cuda_cc7_asm_store_op.inc
@@ -0,0 +1,23 @@
+#define __DESUL_IMPL_CUDA_ASM_ATOMIC_STORE() \
+template<class ctype> \
+inline __device__ typename ::std::enable_if<sizeof(ctype)==4, void>::type device_atomic_store(ctype* dest, ctype value, __DESUL_IMPL_CUDA_ASM_MEMORY_ORDER, __DESUL_IMPL_CUDA_ASM_MEMORY_SCOPE) { \
+  uint32_t asm_value = *reinterpret_cast<uint32_t*>(&value); \
+  if(__isGlobal(dest)) { \
+    asm volatile("st.global" __DESUL_IMPL_CUDA_ASM_MEMORY_ORDER_ASM __DESUL_IMPL_CUDA_ASM_MEMORY_SCOPE_ASM ".b32" " [%0],%1;" :: "l"(dest),"r"(asm_value) : "memory"); \
+  } else { \
+    asm volatile("st" __DESUL_IMPL_CUDA_ASM_MEMORY_ORDER_ASM __DESUL_IMPL_CUDA_ASM_MEMORY_SCOPE_ASM ".b32" " [%0],%1;" :: "l"(dest),"r"(asm_value) : "memory"); \
+  } \
+} \
+template<class ctype> \
+inline __device__ typename ::std::enable_if<sizeof(ctype)==8>::type device_atomic_store(ctype* dest, ctype value, __DESUL_IMPL_CUDA_ASM_MEMORY_ORDER, __DESUL_IMPL_CUDA_ASM_MEMORY_SCOPE) { \
+  uint64_t asm_value = *reinterpret_cast<uint64_t*>(&value); \
+  if(__isGlobal(dest)) { \
+    asm volatile("st.global" __DESUL_IMPL_CUDA_ASM_MEMORY_ORDER_ASM __DESUL_IMPL_CUDA_ASM_MEMORY_SCOPE_ASM ".b64" " [%0],%1;" :: "l"(dest),"l"(asm_value) : "memory"); \
+  } else { \
+    asm volatile("st" __DESUL_IMPL_CUDA_ASM_MEMORY_ORDER_ASM __DESUL_IMPL_CUDA_ASM_MEMORY_SCOPE_ASM ".b64" " [%0],%1;" :: "l"(dest),"l"(asm_value) : "memory"); \
+  } \
+}
+
+__DESUL_IMPL_CUDA_ASM_ATOMIC_STORE()
+
+#undef __DESUL_IMPL_CUDA_ASM_ATOMIC_STORE
diff --git a/lib/kokkos/tpls/desul/include/desul/atomics/cuda/cuda_cc9_asm_exchange_op.inc b/lib/kokkos/tpls/desul/include/desul/atomics/cuda/cuda_cc9_asm_exchange_op.inc
index 03814569251..768e55192ef 100644
--- a/lib/kokkos/tpls/desul/include/desul/atomics/cuda/cuda_cc9_asm_exchange_op.inc
+++ b/lib/kokkos/tpls/desul/include/desul/atomics/cuda/cuda_cc9_asm_exchange_op.inc
@@ -2,7 +2,7 @@
 #define __DESUL_IMPL_CUDA_ASM_ATOMIC_EXCHANGE() \
 template<class ctype> \
 inline __device__ typename ::std::enable_if<sizeof(ctype)==16, ctype>::type device_atomic_exchange(ctype* dest, ctype value, __DESUL_IMPL_CUDA_ASM_MEMORY_ORDER, __DESUL_IMPL_CUDA_ASM_MEMORY_SCOPE) { \
-  __int128 asm_value = reinterpret_cast<__int128&>(value); \
+  __int128 asm_value = *reinterpret_cast<__int128*>(&value); \
   __int128 asm_result = 0u; \
   asm volatile("atom.exch" __DESUL_IMPL_CUDA_ASM_MEMORY_ORDER_ASM __DESUL_IMPL_CUDA_ASM_MEMORY_SCOPE_ASM ".b128" " %0,[%1],%2;" : "=q"(asm_result) : "l"(dest),"q"(asm_value) : "memory"); \
   return reinterpret_cast<ctype&>(asm_result); \
@@ -11,8 +11,8 @@ inline __device__ typename ::std::enable_if<sizeof(ctype)==16, ctype>::type devi
 #define __DESUL_IMPL_CUDA_ASM_ATOMIC_COMPARE_EXCHANGE() \
 template<class ctype> \
 inline __device__ typename ::std::enable_if<sizeof(ctype)==16, ctype>::type device_atomic_compare_exchange(ctype* dest, ctype compare, ctype value, __DESUL_IMPL_CUDA_ASM_MEMORY_ORDER, __DESUL_IMPL_CUDA_ASM_MEMORY_SCOPE) { \
-  __int128 asm_value = reinterpret_cast<__int128&>(value); \
-  __int128 asm_compare = reinterpret_cast<__int128&>(compare); \
+  __int128 asm_value = *reinterpret_cast<__int128*>(&value); \
+  __int128 asm_compare = *reinterpret_cast<__int128*>(&compare); \
   __int128 asm_result = 0u; \
   asm volatile("atom.cas" __DESUL_IMPL_CUDA_ASM_MEMORY_ORDER_ASM __DESUL_IMPL_CUDA_ASM_MEMORY_SCOPE_ASM ".b128" " %0,[%1],%2,%3;" : "=q"(asm_result) : "l"(dest),"q"(asm_compare),"q"(asm_value) : "memory"); \
   return reinterpret_cast<ctype&>(asm_result); \
diff --git a/lib/kokkos/tpls/mdspan/include/experimental/__p0009_bits/macros.hpp b/lib/kokkos/tpls/mdspan/include/experimental/__p0009_bits/macros.hpp
index 7f288dc90ae..ac15fb77e9d 100644
--- a/lib/kokkos/tpls/mdspan/include/experimental/__p0009_bits/macros.hpp
+++ b/lib/kokkos/tpls/mdspan/include/experimental/__p0009_bits/macros.hpp
@@ -147,7 +147,7 @@ MDSPAN_FUNCTION inline void default_precondition_violation_handler(const char* c
 #endif
 
 #ifndef MDSPAN_IMPL_CHECK_PRECONDITION
-  #ifndef NDEBUG
+  #ifdef NDEBUG
     #define MDSPAN_IMPL_CHECK_PRECONDITION 0
   #else
     #define MDSPAN_IMPL_CHECK_PRECONDITION 1
diff --git a/src/.gitignore b/src/.gitignore
index 5abf0cf09f2..94cb1e0b312 100644
--- a/src/.gitignore
+++ b/src/.gitignore
@@ -680,8 +680,6 @@
 /bond_gaussian.h
 /bond_gromos.cpp
 /bond_gromos.h
-/bond_gromos_kokkos.cpp
-/bond_gromos_kokkos.h
 /bond_harmonic.cpp
 /bond_harmonic.h
 /bond_harmonic_restrain.cpp
@@ -758,6 +756,8 @@
 /compute_fep_ta.h
 /compute_force_tally.cpp
 /compute_force_tally.h
+/compute_frenkel.cpp
+/compute_frenkel.h
 /compute_gyration_shape.cpp
 /compute_gyration_shape.h
 /compute_gyration_shape_chunk.cpp
diff --git a/src/ASPHERE/fix_nve_asphere_noforce.h b/src/ASPHERE/fix_nve_asphere_noforce.h
index 28a938a0bec..d71673acb8c 100644
--- a/src/ASPHERE/fix_nve_asphere_noforce.h
+++ b/src/ASPHERE/fix_nve_asphere_noforce.h
@@ -30,7 +30,7 @@ class FixNVEAsphereNoforce : public FixNVENoforce {
   void initial_integrate(int) override;
   void init() override;
 
- private:
+ protected:
   double dtq;
   class AtomVecEllipsoid *avec;
   template <bool is_super> void initial_integrate_templated();
diff --git a/src/BOCS/pair_ldd.cpp b/src/BOCS/pair_ldd.cpp
index 9a1bfd7c252..5d6b251dc09 100644
--- a/src/BOCS/pair_ldd.cpp
+++ b/src/BOCS/pair_ldd.cpp
@@ -109,26 +109,7 @@ PairLdd::~PairLdd()
   if (allocated) {
     memory->destroy(setflag);
     memory->destroy(cutsq);
-    // delete the per-species-pair indicator/potential objects and their grids
-    if (Inds) {
-      for (int i = 0; i < nelements; i++) {
-        for (int j = 0; j < nelements; j++) {
-          delete Inds[i][j];
-          delete Potls[i][j];
-          delete GradPotls[i][j];
-        }
-        delete[] Inds[i];
-        delete[] Potls[i];
-        delete[] GradPotls[i];
-      }
-      delete[] Inds;
-      delete[] Potls;
-      delete[] GradPotls;
-    }
-    memory->destroy(ignore_pair);
-    memory->destroy(ignore_me);
-    memory->destroy(bGradient);
-    memory->destroy(self_interaction);
+    deallocate_species();
     allocated = 0;
   }
 
@@ -177,6 +158,34 @@ void PairLdd::allocate()
    (called from coeff() once the species count is known from the type map)
 ------------------------------------------------------------------------- */
 
+void PairLdd::deallocate_species()
+{
+  if (Inds) {
+    for (int i = 0; i < nelements; i++) {
+      for (int j = 0; j < nelements; j++) {
+        delete Inds[i][j];
+        delete Potls[i][j];
+        delete GradPotls[i][j];
+      }
+      delete[] Inds[i];
+      delete[] Potls[i];
+      delete[] GradPotls[i];
+    }
+    delete[] Inds;
+    delete[] Potls;
+    delete[] GradPotls;
+    Inds = nullptr;
+    Potls = nullptr;
+    GradPotls = nullptr;
+  }
+  memory->destroy(ignore_pair);
+  memory->destroy(ignore_me);
+  memory->destroy(bGradient);
+  memory->destroy(self_interaction);
+}
+
+/* ---------------------------------------------------------------------- */
+
 void PairLdd::allocate_species()
 {
   const int n = nelements;
@@ -809,6 +818,11 @@ void PairLdd::coeff(int narg, char **arg)
 {
   if (!allocated) allocate();
 
+  // free any species data from a previous pair_coeff (using the still-current
+  // nelements) before re-reading; a repeated pair_coeff would otherwise leak
+  // the old per-species arrays and indicator/potential objects
+  deallocate_species();
+
   // pair_coeff * * <file> <sp1> <sp2> ... : one species name per atom type, in the
   // manybody style.  The set (and number) of species is taken from these names.
   if (narg != 3 + atom->ntypes)
diff --git a/src/BOCS/pair_ldd.h b/src/BOCS/pair_ldd.h
index 5d979d00783..7b4351e19cb 100644
--- a/src/BOCS/pair_ldd.h
+++ b/src/BOCS/pair_ldd.h
@@ -104,6 +104,7 @@ class PairLdd : public Pair {
 
   void allocate();
   void allocate_species();
+  void deallocate_species();
   void grow_peratom();
   void ErrorDoubleKeyword(const char *);
   void ErrorNumKeywordArgs(const char *, const char *);
diff --git a/src/BODY/fix_wall_body_polygon.cpp b/src/BODY/fix_wall_body_polygon.cpp
index 8ec5dca45cf..0857827b838 100644
--- a/src/BODY/fix_wall_body_polygon.cpp
+++ b/src/BODY/fix_wall_body_polygon.cpp
@@ -207,7 +207,7 @@ void FixWallBodyPolygon::init()
     error->all(FLERR,"Pair body/rounded/polygon requires body style rounded/polygon");
   bptr = dynamic_cast<BodyRoundedPolygon *>(avec->bptr);
 
-  if (!force->pair_match("body/rounded/polygon",1))
+  if (!force->pair_match("^body/rounded/polygon",0))
     error->all(FLERR,"Fix wall/body/polygon is incompatible with Pair style");
 }
 
diff --git a/src/BODY/fix_wall_body_polyhedron.cpp b/src/BODY/fix_wall_body_polyhedron.cpp
index cd5e6338c78..fa6e74c98d6 100644
--- a/src/BODY/fix_wall_body_polyhedron.cpp
+++ b/src/BODY/fix_wall_body_polyhedron.cpp
@@ -241,7 +241,7 @@ void FixWallBodyPolyhedron::init()
                "Pair body/rounded/polyhedron requires body style rounded/polyhedron");
   bptr = dynamic_cast<BodyRoundedPolyhedron *>(avec->bptr);
 
-  if (!force->pair_match("body/rounded/polyhedron",1))
+  if (!force->pair_match("^body/rounded/polyhedron",0))
     error->all(FLERR,Error::NOLASTLINE,"Fix wall/body/polyhedron is incompatible with Pair style");
 }
 
diff --git a/src/BPM/fix_update_special_bonds.cpp b/src/BPM/fix_update_special_bonds.cpp
index cdf690576c6..e56682599ae 100644
--- a/src/BPM/fix_update_special_bonds.cpp
+++ b/src/BPM/fix_update_special_bonds.cpp
@@ -165,6 +165,9 @@ void FixUpdateSpecialBonds::pre_exchange()
 
 void FixUpdateSpecialBonds::pre_force(int /*vflag*/)
 {
+  // nothing to do if neighbor lists have not been initialized yet
+  if (neighbor->ago < 0) return;
+
   int i1, i2, j, jj, jnum;
   int *jlist, *numneigh, **firstneigh;
   tagint tag1, tag2;
diff --git a/src/BROWNIAN/fix_brownian.h b/src/BROWNIAN/fix_brownian.h
index 6e8b1302b80..6a6509806bb 100644
--- a/src/BROWNIAN/fix_brownian.h
+++ b/src/BROWNIAN/fix_brownian.h
@@ -31,7 +31,7 @@ class FixBrownian : public FixBrownianBase {
   void init() override;
   void initial_integrate(int) override;
 
- private:
+ protected:
   template <int Tp_UNIFORM, int Tp_GAUSS, int Tp_2D> void initial_integrate_templated();
 };
 
diff --git a/src/BROWNIAN/fix_brownian_base.cpp b/src/BROWNIAN/fix_brownian_base.cpp
index 60eb64edead..05ec5a0cafe 100644
--- a/src/BROWNIAN/fix_brownian_base.cpp
+++ b/src/BROWNIAN/fix_brownian_base.cpp
@@ -234,6 +234,8 @@ int FixBrownianBase::setmask()
 FixBrownianBase::~FixBrownianBase()
 {
 
+  if (copymode) return;
+
   if (gamma_t_eigen_flag) {
     delete[] gamma_t_inv;
     delete[] gamma_t_invsqrt;
diff --git a/src/BROWNIAN/fix_propel_self.h b/src/BROWNIAN/fix_propel_self.h
index d79a142b3ef..93550a1bdce 100644
--- a/src/BROWNIAN/fix_propel_self.h
+++ b/src/BROWNIAN/fix_propel_self.h
@@ -33,7 +33,7 @@ class FixPropelSelf : public Fix {
   void setup(int) override;
   int setmask() override;
 
- private:
+ protected:
   double magnitude;
   double sx, sy, sz;
   int mode;
diff --git a/src/CG-DNA/pair_oxdna2_dh.cpp b/src/CG-DNA/pair_oxdna2_dh.cpp
index 92b037518c0..550d1cb24a6 100644
--- a/src/CG-DNA/pair_oxdna2_dh.cpp
+++ b/src/CG-DNA/pair_oxdna2_dh.cpp
@@ -420,7 +420,8 @@ void PairOxdna2Dh::coeff(int narg, char **arg)
   for (int in = 0; in < nlocal; in++) {
     qeff[in] = 1.0;
     // optionally set half a charge at terminal nucleotides to distribute charge equally
-    if ((id3p[in] == -1 || id5p[in] == -1) && half_charged_ends_flag == 1) qeff[in] = 0.5;
+    // (test the flag first so the per-atom id3p/id5p are only read when needed)
+    if ((half_charged_ends_flag == 1) && ((id3p[in] == -1) || (id5p[in] == -1))) qeff[in] = 0.5;
   }
 
   if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients in oxdna2/dh" + utils::errorurl(21));
diff --git a/src/ELECTRODE/fix_electrode_conp.cpp b/src/ELECTRODE/fix_electrode_conp.cpp
index 54f39fb4dbf..13376ff89c0 100644
--- a/src/ELECTRODE/fix_electrode_conp.cpp
+++ b/src/ELECTRODE/fix_electrode_conp.cpp
@@ -36,6 +36,7 @@
 #include "neighbor.h"
 #include "pair.h"
 #include "text_file_reader.h"
+#include "update.h"
 #include "variable.h"
 
 #include <algorithm>
@@ -405,6 +406,11 @@ int FixElectrodeConp::groupnum_from_name(char *groupname)
 
 void FixElectrodeConp::init()
 {
+  // the electrode charges are updated from pre_force() and pre_reverse(), for which
+  // run style respa provides no hooks -> the charges would silently never be updated
+  if (utils::strmatch(update->integrate_style, "^respa"))
+    error->all(FLERR, Error::NOLASTLINE, "Fix {} is not compatible with run_style respa", style);
+
   pair = nullptr;    // not sure if needed -- remove if unnecessary
   pair = (Pair *) force->pair_match("coul", 0);
   if (pair == nullptr) {    // couldn't find a pair with name coul -- maybe hybrid
diff --git a/src/EXTRA-COMPUTE/compute_born_matrix.cpp b/src/EXTRA-COMPUTE/compute_born_matrix.cpp
index f6910826869..f34ce8d8556 100644
--- a/src/EXTRA-COMPUTE/compute_born_matrix.cpp
+++ b/src/EXTRA-COMPUTE/compute_born_matrix.cpp
@@ -19,6 +19,7 @@
 
 #include "angle.h"
 #include "atom.h"
+#include "atom_masks.h"
 #include "atom_vec.h"
 #include "bond.h"
 #include "comm.h"
@@ -481,6 +482,8 @@ void ComputeBornMatrix::compute_numdiff()
 
   // store copy of current forces for owned and ghost atoms
 
+  atom->sync_host_arrays(X_MASK | F_MASK);
+
   double **x = atom->x;
   double **f = atom->f;
 
@@ -534,8 +537,12 @@ void ComputeBornMatrix::compute_numdiff()
 
   // restore original forces for owned and ghost atoms
 
+  atom->sync_host_arrays(F_MASK);
+
   for (int i = 0; i < nall; i++)
     for (int k = 0; k < 3; k++) f[i][k] = temp_f[i][k];
+
+  atom->modified_host_arrays(F_MASK);
 }
 
 /* ----------------------------------------------------------------------
@@ -544,6 +551,12 @@ void ComputeBornMatrix::compute_numdiff()
 
 void ComputeBornMatrix::displace_atoms(int nall, int idir, double magnitude)
 {
+  // the strain goes into the plain coordinate array, and the energy evaluation
+  // that follows works from the KOKKOS copies, so bring the host side up to
+  // date first and hand the write over afterwards
+
+  atom->sync_host_arrays(X_MASK);
+
   double **x = atom->x;
 
   // NOTE: virial_addon() expressions predicated on
@@ -564,6 +577,8 @@ void ComputeBornMatrix::displace_atoms(int nall, int idir, double magnitude)
       x[i][k] = temp_x[i][k] + 0.5 * numdelta * magnitude * (temp_x[i][l] - fixedpoint[l]);
       x[i][l] = temp_x[i][l] + 0.5 * numdelta * magnitude * (temp_x[i][k] - fixedpoint[k]);
     }
+
+  atom->modified_host_arrays(X_MASK);
 }
 
 /* ----------------------------------------------------------------------
@@ -577,6 +592,9 @@ void ComputeBornMatrix::restore_atoms(int nall, int idir)
 
   int k = dirlist[idir][0];
   int l = dirlist[idir][1];
+
+  atom->sync_host_arrays(X_MASK);
+
   double **x = atom->x;
   if (l == k)
     for (int i = 0; i < nall; i++) x[i][k] = temp_x[i][k];
@@ -585,6 +603,8 @@ void ComputeBornMatrix::restore_atoms(int nall, int idir)
       x[i][l] = temp_x[i][l];
       x[i][k] = temp_x[i][k];
     }
+
+  atom->modified_host_arrays(X_MASK);
 }
 
 /* ----------------------------------------------------------------------
@@ -674,9 +694,16 @@ void ComputeBornMatrix::virial_addon()
 
 void ComputeBornMatrix::force_clear(int nall)
 {
+  // the forces are cleared through the plain array and accumulated again by
+  // the force computations, which work from the KOKKOS copies
+
+  atom->sync_host_arrays(F_MASK);
+
   double **forces = atom->f;
   size_t nbytes = 3 * sizeof(double) * nall;
   if (nbytes) memset(&forces[0][0], 0, nbytes);
+
+  atom->modified_host_arrays(F_MASK);
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/EXTRA-COMPUTE/compute_entropy_atom.cpp b/src/EXTRA-COMPUTE/compute_entropy_atom.cpp
index 46952aa8e9f..1f7e8d6c0f4 100644
--- a/src/EXTRA-COMPUTE/compute_entropy_atom.cpp
+++ b/src/EXTRA-COMPUTE/compute_entropy_atom.cpp
@@ -99,6 +99,8 @@ ComputeEntropyAtom(LAMMPS *lmp, int narg, char **arg) :
 
 ComputeEntropyAtom::~ComputeEntropyAtom()
 {
+  if (copymode) return;
+
   memory->destroy(pair_entropy);
   if (avg_flag) memory->destroy(pair_entropy_avg);
 }
diff --git a/src/EXTRA-COMPUTE/compute_frenkel.cpp b/src/EXTRA-COMPUTE/compute_frenkel.cpp
new file mode 100644
index 00000000000..59b60b1b8fd
--- /dev/null
+++ b/src/EXTRA-COMPUTE/compute_frenkel.cpp
@@ -0,0 +1,1986 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/ Sandia National Laboratories
+   LAMMPS Development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author:  Karl D. Hammond <hammondkd@missouri.edu>
+                         University of Missouri, Columbia (USA), 2018
+
+   Updated July 8, 2022 by the author.
+
+   Refactored for inclusion into LAMMPS: June to August 2026
+   to use dump local for writing out interstitials and vacancies
+   and to use dump image for graphics: by Axel Kohlmeyer, Temple U
+------------------------------------------------------------------------- */
+
+#include "compute_frenkel.h"
+
+#include "atom.h"
+#include "citeme.h"
+#include "comm.h"
+#include "domain.h"
+#include "error.h"
+#include "force.h"
+#include "graphics.h"
+#include "lattice.h"
+#include "math_const.h"
+#include "memory.h"
+#include "modify.h"
+#include "neighbor.h"
+#include "pair.h"
+#include "region.h"
+#include "text_file_reader.h"
+#include "update.h"
+
+#include <algorithm>
+#include <array>
+#include <cmath>
+#include <cstring>
+
+namespace {
+constexpr int BIN_GROW_SIZE = 32;    // minimum number of sites per bin
+constexpr int MAX_OCCUPANTS = 8;     // max number of occupants of one lattice site
+constexpr double BIG = 1.0e20;
+constexpr double SMALL = 1.0e-10;
+
+// Default cluster connection distances, as multiples of the nearest neighbor
+// distance of the reference lattice.  Expressed this way, one setting has the
+// same meaning for every lattice: with the distances of the neighbor shells
+// divided by the nearest neighbor distance being 1, 1.414, 1.732, 2.0 for both
+// simple cubic and fcc lattices and 1, 1.155, 1.633, 1.915 for bcc lattices,
+// 1.5 connects the first two neighbor shells and 1.82 the first three for all
+// of them.  Interstitial configurations such as dumbbells are spatially more
+// extended than vacancies, hence the larger default for the latter.
+constexpr double DEFAULT_DRVAC = 1.5;
+constexpr double DEFAULT_DRINT = 1.82;
+
+// Lower bound for the binning and nearest site search cutoff, also as a multiple
+// of the nearest neighbor distance.  Without it, small drvac or drint settings
+// would shrink the bins so much that an atom no longer finds its reference site
+// and would be counted as a vacancy.
+constexpr double MIN_SEARCH_DISTANCE = 1.5;
+
+// Fraction of empty reference sites above which the analysis is almost certainly
+// not measuring what the user intended, and a warning is printed.
+constexpr double VACANCY_WARN_FRACTION = 0.2;
+
+// small, fixed MPI message tags for the ghost-site exchange.  Using the MPI
+// rank (or rank + n*nprocs) as a tag can exceed the guaranteed MPI_TAG_UB
+// (>= 32767) on large runs; the source rank is already given to MPI_Irecv, so
+// one constant tag per message type is sufficient and portable.
+constexpr int TAG_COUNT = 0;
+constexpr int TAG_SITE = 1;
+constexpr int TAG_X = 2;
+constexpr int TAG_OCCUP = 3;
+constexpr int TAG_CLUST = 4;
+constexpr int TAG_RTAG = 5;    // reverse (ghost -> owner) label push: site tags
+constexpr int TAG_RCID = 6;    // reverse (ghost -> owner) label push: cluster IDs
+}    // namespace
+
+using namespace LAMMPS_NS;
+using MathConst::MY_2PI;
+using MathConst::MY_PI;
+
+static const char cite_compute_frenkel_c[] =
+    "compute_frenkel command: doi:10.1016/j.cpc.2019.106862\n\n"
+    "@article{Hammond2020a,\n"
+    "  author  = \"Hammond, Karl D.\",\n"
+    "  title   = \"Parallel Point Defect Identification in Molecular Dynamics\n"
+    "             Simulations Without Post-Processing: A Compute and Dump Style\n"
+    "             for {LAMMPS}\",\n"
+    "  journal = \"Computer Physics Communications\",\n"
+    "  volume  = 247,\n"
+    "  pages   = 106862,\n"
+    "  doi     = 10.1016/j.cpc.2019.106862,\n"
+    "  year    = 2020,\n"
+    "}\n\n";
+
+ComputeFrenkel::ComputeFrenkel(class LAMMPS *lmp, int narg, char **arg) :
+    Compute(lmp, narg, arg), image_objvec(nullptr), image_objarray(nullptr), image_nmax(0),
+    region(nullptr), rescale(false), mindist(nullptr), site_mindist(nullptr), noccupants(nullptr),
+    occupant_tag(nullptr), nnormal(0), normal(nullptr), nlatsites(0), nlatghosts(0),
+    nlatsites_all(0), warn_vacancies(0), latsites(nullptr), latsites0(nullptr), site_tag(nullptr),
+    first_local_tag(0), nlatbins{0, 0, 0, 0}, latbins(nullptr), clusterID(nullptr),
+    cluster_center(nullptr), noccupied(0), occupied_cluster_ID(nullptr), old_boxlo{0.0, 0.0, 0.0},
+    old_boxhi{0.0, 0.0, 0.0}, bin_boxlo{0.0, 0.0, 0.0}, bin_boxhi{0.0, 0.0, 0.0},
+    invoked_find_defects(-1), invoked_find_clusters(-1), invoked_construct_WS_cell(-1)
+{
+  if (narg < 3) utils::missing_cmd_args(FLERR, "compute frenkel", error);
+
+  if (lmp->citeme) lmp->citeme->add(cite_compute_frenkel_c);
+
+  // every atom must have an ID, and we need a lattice to define the reference sites
+  if (!atom->tag_enable)
+    error->all(FLERR, "Cannot use compute style frenkel unless atoms have IDs");
+  if (!domain->lattice || domain->lattice->nbasis == 0)
+    error->all(FLERR, "Use of compute style frenkel with undefined lattice");
+
+  // base-class Compute settings
+  comm_reverse = 1;
+  vector_flag = array_flag = peratom_flag = local_flag = image_flag = 1;
+  size_peratom_cols = 0;
+  size_local_rows = 0;
+  size_local_cols = 5;     // cluster tag, cluster size, x, y, z
+  size_vector = 3;         // vacancies (0), interstitials (1), irregulars (2)
+  size_array_rows = 2;     // vacancies and interstitials
+  size_array_cols = 20;    // clusters larger than this are counted in the last column
+  extvector = 0;
+  extarray = 0;
+  vector_atom = nullptr;
+  array_local = nullptr;
+  memory->create(vector, size_vector, "ComputeFrenkel:vector");
+  memory->create(array, size_array_rows, size_array_cols, "ComputeFrenkel:array");
+
+  // Cluster connection distances, in multiples of the nearest neighbor distance.
+  // They are converted to distance units in init(), where the lattice is known
+  // to be the one that will be used for generating the reference sites.
+  dr_vac = DEFAULT_DRVAC;
+  dr_int = DEFAULT_DRINT;
+  dnn = cut_vac = cut_int = cutoff = binwidth = 0.0;
+
+  // optional keyword/value pairs
+
+  int iarg = 3;
+  while (iarg < narg) {
+    if (strcmp(arg[iarg], "drvac") == 0) {
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "compute frenkel drvac", error);
+      dr_vac = utils::numeric(FLERR, arg[iarg + 1], false, lmp);
+      if (dr_vac <= 0.0) error->all(FLERR, iarg + 1, "Compute frenkel drvac value must be > 0.0");
+      iarg += 2;
+    } else if (strcmp(arg[iarg], "drint") == 0) {
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "compute frenkel drint", error);
+      dr_int = utils::numeric(FLERR, arg[iarg + 1], false, lmp);
+      if (dr_int <= 0.0) error->all(FLERR, iarg + 1, "Compute frenkel drint value must be > 0.0");
+      iarg += 2;
+    } else if (strcmp(arg[iarg], "region") == 0) {
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "compute frenkel region", error);
+      idregion.clear();
+      if (strcmp(arg[iarg + 1], "none") != 0) {
+        if (!domain->get_region_by_id(arg[iarg + 1]))
+          error->all(FLERR, iarg + 1, "Region {} for compute frenkel doesn't exist", arg[iarg + 1]);
+        idregion = arg[iarg + 1];
+      }
+      iarg += 2;
+    } else if (strcmp(arg[iarg], "rescale") == 0) {
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "compute frenkel rescale", error);
+      rescale = utils::logical(FLERR, arg[iarg + 1], false, lmp);
+      iarg += 2;
+    } else if (strcmp(arg[iarg], "site_file") == 0) {
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "compute frenkel site_file", error);
+      sitefile.clear();
+      if (strcmp(arg[iarg + 1], "none") != 0) {
+        sitefile = arg[iarg + 1];
+        if (!platform::file_is_readable(sitefile))
+          error->all(FLERR, iarg + 1, "Compute frenkel site file {} is not readable", sitefile);
+      }
+      iarg += 2;
+    } else {
+      error->all(FLERR, iarg, "Unknown compute frenkel keyword: {}", arg[iarg]);
+    }
+  }
+}
+
+/****************************************************************************/
+
+ComputeFrenkel::~ComputeFrenkel()
+{
+  memory->destroy(vector);
+  memory->destroy(array);
+  memory->destroy(array_local);
+
+  memory->destroy(latsites);
+  memory->destroy(latsites0);
+  memory->destroy(site_tag);
+  memory->destroy(normal);
+  memory->destroy(noccupants);
+  memory->destroy(occupant_tag);
+  memory->destroy(latbins);
+  memory->destroy(mindist);
+  memory->destroy(site_mindist);
+  memory->destroy(clusterID);
+  memory->destroy(cluster_center);
+  memory->destroy(occupied_cluster_ID);
+  memory->destroy(image_objvec);
+  memory->destroy(image_objarray);
+}
+
+/****************************************************************************/
+
+void ComputeFrenkel::init()
+{
+  // Note that invoked_vector and invoked_array are reset inside
+  // modify->compute[]->init during the initialization routines.
+  invoked_find_defects = -1;
+  invoked_find_clusters = -1;
+  invoked_construct_WS_cell = -1;
+
+  // Make sure we have a way to generate lattice sites
+  if (!domain->lattice)
+    error->all(FLERR, Error::NOLASTLINE, "Use of compute style frenkel with undefined lattice");
+
+  // look up the region pointer from its ID.  This must be done here and not in
+  // the constructor, since the region may have been deleted and redefined.
+  region = nullptr;
+  if (!idregion.empty()) {
+    region = domain->get_region_by_id(idregion);
+    if (!region)
+      error->all(FLERR, Error::NOLASTLINE, "Region {} for compute frenkel does not exist",
+                 idregion);
+  }
+
+  // Unsupported cases: the reference sites do not follow a changing box tilt,
+  // and the site-to-processor assignment and ghost-site exchange assume the
+  // regular processor grid, which mid-run rebalancing or comm_style tiled break.
+  if (rescale && domain->triclinic)
+    error->all(FLERR, Error::NOLASTLINE,
+               "Compute frenkel with rescale yes does not support triclinic simulation boxes; "
+               "please contact the LAMMPS developers");
+  if (comm->style == Comm::TILED)
+    error->all(FLERR, Error::NOLASTLINE,
+               "Compute frenkel is not compatible with comm_style tiled; "
+               "please contact the LAMMPS developers");
+  if (!modify->get_fix_by_style("^balance").empty())
+    error->all(FLERR, Error::NOLASTLINE,
+               "Compute frenkel is not compatible with fix balance; "
+               "please contact the LAMMPS developers");
+
+  // The reference sites follow a changing box only with rescale yes, and they
+  // never follow a changing box shape.  Warn about both cases separately, so it
+  // is clear which one applies (a changing shape implies a triclinic box, which
+  // is rejected above when rescale is enabled).
+  if (!rescale && (comm->me == 0)) {
+    if (domain->box_change_size)
+      error->warning(FLERR,
+                     "The size of the simulation box changes during the run but compute "
+                     "frenkel rescale is not enabled: the reference sites will not follow "
+                     "the box");
+    if (domain->box_change_shape)
+      error->warning(FLERR,
+                     "The shape of the simulation box changes during the run: the reference "
+                     "sites of compute frenkel do not follow a shearing box");
+  }
+
+  // check the number of vacancies once per run, on the first invocation
+  warn_vacancies = 1;
+
+  // Convert the cluster connection distances to distance units.  This is done
+  // here and not in the constructor, because the lattice command that defines
+  // the reference sites may have been issued or changed in between.
+  dnn = nearest_neighbor_distance();
+  update_cutoffs(1.0);
+
+  if (comm->me == 0)
+    utils::logmesg(lmp,
+                   "Compute {} nearest neighbor distance {:.6} with cluster connection "
+                   "distances {:.6} for vacancies and {:.6} for interstitials\n",
+                   id, dnn, cut_vac, cut_int);
+
+  // Ghost atoms must reach at least one search cutoff beyond the subdomain or
+  // defects near subdomain boundaries can be silently misidentified.  The
+  // actual ghost range is not finalized until comm->setup() (after this), so
+  // estimate it the way the neighbor/comm code will (pair cutoff + skin, or a
+  // user-set comm cutoff), as compute rdf does.
+  double ghostcut = comm->cutghostuser;
+  if (force->pair) ghostcut = MAX(ghostcut, force->pair->cutforce + neighbor->skin);
+  if ((comm->me == 0) && (comm->nprocs > 1) && (cutoff > ghostcut))
+    error->warning(FLERR,
+                   "Compute frenkel cutoff {} exceeds the communication cutoff {}; "
+                   "use the comm_modify cutoff command to increase the ghost range",
+                   cutoff, ghostcut);
+
+  create_lattice_sites();
+  put_sites_in_bins();
+
+  // Initialize occupancy lists for all (local) sites
+  memory->destroy(noccupants);
+  memory->destroy(occupant_tag);
+  memory->create(noccupants, nlatsites, "ComputeFrenkel:noccupants");
+  memory->create(occupant_tag, nlatsites, MAX_OCCUPANTS, "ComputeFrenkel:occupant_tag");
+  std::fill_n(noccupants, nlatsites, 0);
+  std::fill_n(&occupant_tag[0][0], nlatsites * MAX_OCCUPANTS, tagint(-1));    // contiguous block
+
+  construct_WS_cell();
+
+  // Build neighbor list, which should never change until the sites do.  Note
+  // ghost sites are deliberately NOT binned: the atom-to-site assignment in
+  // find_defects must only ever pick a local site (occupancy is counted by the
+  // owning rank).  Cross-boundary clusters still connect because each ghost
+  // site's neighbor list (from its clamped edge bin) points back at the nearby
+  // local sites, which find_clusters merges.
+  exchange_lattice_ghosts();    // should skip occupancies until second one
+  construct_site_nlists();
+  // These two are redone every time find_defects() runs, so the initial pass
+  // here is partly redundant; it is kept because it is a one-time setup cost
+  // (negligible against the per-invocation defect search) and primes the ghost
+  // sites and neighbor lists before the first compute call.
+
+  // Store current box boundaries
+  old_boxlo[0] = domain->boxlo[0];
+  old_boxlo[1] = domain->boxlo[1];
+  old_boxlo[2] = domain->boxlo[2];
+  old_boxhi[0] = domain->boxhi[0];
+  old_boxhi[1] = domain->boxhi[1];
+  old_boxhi[2] = domain->boxhi[2];
+}
+
+/****************************************************************************/
+
+int ComputeFrenkel::pack_reverse_comm(int n, int first, double *buf)
+{
+  int m, last;
+  m = 0;
+  last = first + n;
+  for (int i = first; i < last; i++) buf[m++] = mindist[i];
+  return m;
+}
+
+/****************************************************************************/
+
+void ComputeFrenkel::unpack_reverse_comm(int n, int *list, double *buf)
+{
+  int j = 0, m = 0;
+  double tmp;
+
+  for (int i = 0; i < n; i++) {
+    j = list[i];
+    tmp = buf[m++];    // So that m doesn't get incremented TWICE
+    mindist[j] = MIN(mindist[j], tmp);
+  }
+}
+
+/****************************************************************************/
+
+void ComputeFrenkel::find_defects()
+{
+  invoked_find_defects = update->ntimestep;
+
+  rescale_lattice_sites();
+
+  // The bins are anchored at the (moving) subdomain boundaries and have a fixed
+  // width, so when the box changes size a site drifts away from the bin it was
+  // stored in: with rescale yes because the sites are moved, without it because
+  // the subdomain boundaries are.  Either way the atom-to-site search would then
+  // scan a bin that no longer holds the nearby sites and report false vacancies,
+  // so rebuild the bins whenever the box is no longer the one they were built for.
+  if ((domain->boxlo[0] != bin_boxlo[0]) || (domain->boxlo[1] != bin_boxlo[1]) ||
+      (domain->boxlo[2] != bin_boxlo[2]) || (domain->boxhi[0] != bin_boxhi[0]) ||
+      (domain->boxhi[1] != bin_boxhi[1]) || (domain->boxhi[2] != bin_boxhi[2]))
+    put_sites_in_bins();
+
+  exchange_lattice_ghosts();    // In case sites are NOW close enough to exchange
+  construct_site_nlists();
+
+  // Allocate and zero out mindist, site_mindist, and noccupants
+  memory->destroy(site_mindist);
+  memory->create(site_mindist, nlatsites, "ComputeFrenkel:site_mindist");
+  std::fill_n(noccupants, nlatsites, 0);
+  std::fill_n(&occupant_tag[0][0], nlatsites * MAX_OCCUPANTS, tagint(-1));    // contiguous block
+  std::fill_n(site_mindist, nlatsites, BIG);
+
+  memory->destroy(mindist);
+  memory->create(mindist, atom->nmax, "ComputeFrenkel:mindist");
+  std::fill_n(mindist, atom->nmax, BIG);
+
+  double cutsq = cutoff * cutoff;
+
+  // Loop over all atoms and ghosts; atoms outside the compute group are
+  // ignored and never counted as occupants of a lattice site
+  for (int n = 0; n < atom->nlocal + atom->nghost; n++) {
+    if (!(atom->mask[n] & groupbit)) continue;
+
+    // Find closest lattice bin
+    int ii, jj, kk;
+    find_closest_bin(atom->x[n], ii, jj, kk);
+
+    // Find closest site within this bin
+    double drsq_min = BIG;
+    int closest_site = -1;
+    double dx, dy, dz, drsq;
+    for (int m = 0; m < nlatbins[3]; m++) {
+      int s = latbins[ii][jj][kk][m];
+      if (s < 0) break;    // Reached end of list
+      double *r_s = latsites[s];
+      dx = r_s[0] - atom->x[n][0];
+      dy = r_s[1] - atom->x[n][1];
+      dz = r_s[2] - atom->x[n][2];
+      // Apply periodic boundary conditions, if necessary
+      domain->minimum_image(FLERR, dx, dy, dz);
+      drsq = dx * dx + dy * dy + dz * dz;
+      if (drsq < drsq_min && drsq <= cutsq) {
+        drsq_min = drsq;
+        closest_site = s;
+      }
+    }
+
+    // Now loop over the neighbor list of that site, to find ghosts that
+    // might be even closer (ghosts are not always in the right bin)
+    if (closest_site >= 0) {
+      int closest_site_before = closest_site;
+      do {
+        closest_site_before = closest_site;
+        for (tagint t : nlist[closest_site]) {
+          int s = site_tag2index(t);
+          if (s < 0) continue;    // Reached end of list
+          double *r_s = latsites[s];
+          dx = r_s[0] - atom->x[n][0];
+          dy = r_s[1] - atom->x[n][1];
+          dz = r_s[2] - atom->x[n][2];
+          // Apply periodic boundary conditions, if necessary
+          domain->minimum_image(FLERR, dx, dy, dz);
+          drsq = dx * dx + dy * dy + dz * dz;
+          if (drsq < drsq_min && drsq <= cutsq) {
+            drsq_min = drsq;
+            closest_site = s;
+            break;
+          }
+        }
+      } while (closest_site != closest_site_before);
+    }
+
+    // If a nearby site was found on this process, set mindist
+    // Otherwise, leave it set to BIG (implies it's on another process)
+    if (closest_site < 0) {
+      mindist[n] = BIG;
+      continue;
+    } else
+      mindist[n] = sqrt(drsq_min);
+
+    site_mindist[closest_site] = MIN(site_mindist[closest_site], mindist[n]);
+
+    // If inside the Wigner-Seitz cell, add it to the occupancy list (if it's
+    // not already in it)
+    if (inside_WS_cell(n, closest_site)) {
+      // If already in site's occupancy list, we're done
+      if (tag_is_already_in_occupancy_list(atom->tag[n], closest_site)) continue;
+      // If not, add it to the list and increase site occupancy
+      noccupants[closest_site] += 1;
+      int s = next_free_occupant_tag_index(closest_site, __LINE__);
+      occupant_tag[closest_site][s] = atom->tag[n];
+    }
+  }
+
+  // Exchange mindist info amongst processes for ghost atoms
+  comm->reverse_comm(this);
+
+  // per-atom output values for atoms outside the compute group are zero
+  for (int i = 0; i < atom->nlocal; i++)
+    if (!(atom->mask[i] & groupbit)) mindist[i] = 0.0;
+
+  // Once per run, check that the result is plausible.  A large fraction of empty
+  // sites usually means that the lattice does not match the crystal, or that
+  // part of the simulation box is empty and a region restriction is needed.
+  if (warn_vacancies) {
+    warn_vacancies = 0;
+    bigint nvac = 0;
+    for (int k = 0; k < nlatsites; k++)
+      if (noccupants[k] == 0) nvac++;
+    bigint nvac_all = 0;
+    MPI_Allreduce(&nvac, &nvac_all, 1, MPI_LMP_BIGINT, MPI_SUM, world);
+    if ((comm->me == 0) && (nlatsites_all > 0) &&
+        ((double) nvac_all > VACANCY_WARN_FRACTION * (double) nlatsites_all))
+      error->warning(FLERR,
+                     "Compute frenkel finds {} vacancies for {} reference sites. Please check "
+                     "that the lattice matches the crystal and whether a region is needed to "
+                     "exclude empty parts of the simulation box",
+                     nvac_all, nlatsites_all);
+  }
+}
+
+/****************************************************************************/
+
+void ComputeFrenkel::find_clusters()
+{
+  invoked_find_clusters = update->ntimestep;
+
+  memory->destroy(clusterID);
+  memory->create(clusterID, nlatsites, "ComputeFrenkel:clusterID");
+
+  // Exchange "ghost" sites with nearby processes
+  // includes site tag, cluster ID, position, and number of occupants
+  //  exchange_lattice_ghosts ();
+
+  // Start each defect off in its own cluster with cluster ID = site ID
+  for (int k = 0; k < nlatsites; k++) {
+    if (noccupants[k] == 1)
+      clusterID[k] = 0;    // "regular" sites
+    else
+      clusterID[k] = site_tag[k];    // interstitials, vacancies, and "irregulars"
+  }
+
+  double dx, dy, dz, drsq;
+  double cutvacsq = cut_vac * cut_vac;
+  double cutintsq = cut_int * cut_int;
+
+  // For each local site, parse the neighbor list to find clusters.  This is a
+  // distributed connected-components (union-find) labelling: adjacent defect
+  // sites repeatedly adopt the smaller of their two cluster IDs until a global
+  // fixpoint is reached.  Each outer pass:
+  //   (1) exchange_lattice_ghosts() stamps each owner's current cluster ID onto
+  //       the ghost copies held by neighbouring subdomains;
+  //   (2) a local relaxation merges neighbouring sites (owned and ghost) by MIN;
+  //   (3) push_ghost_labels_to_owners() reverse-communicates any label a ghost
+  //       picked up in step (2) back to its owner (also by MIN).
+  //
+  // Step (3) is essential.  Without it a relabelling that can only be found on
+  // the *receiver* side of a boundary lives solely on a ghost copy, is
+  // overwritten by the next exchange, and is rediscovered every pass.  For a
+  // compact cluster wrapping a corner where >= 2 subdomain cuts meet that made
+  // the old "did any (owned-or-ghost) label change?" flag stay true forever -- a
+  // livelock.  We instead iterate until no *owned* label changes on any rank,
+  // which is a genuine fixpoint because owned labels only ever decrease and are
+  // bounded below (so the loop is guaranteed to terminate).
+  int global_changes_made = false;
+  std::vector<tagint> prev_clusterID(nlatsites);
+  do {
+    exchange_lattice_ghosts();
+
+    // snapshot the owned labels so we can detect real progress this pass
+    for (int k = 0; k < nlatsites; k++) prev_clusterID[k] = clusterID[k];
+
+    // local relaxation over owned sites and ghosts (only ever lowers labels)
+    int done;
+    do {
+      done = true;
+      for (int n = 0; n < nlatsites + nlatghosts; n++) {
+        if (noccupants[n] == 1) continue;    // Skip "normal" sites
+        for (tagint t : nlist[n]) {
+          int m = site_tag2index(t);
+          if (m != n && m >= 0 && noccupants[m] != 1 && clusterID[m] != clusterID[n]) {
+            dx = latsites[n][0] - latsites[m][0];
+            dy = latsites[n][1] - latsites[m][1];
+            dz = latsites[n][2] - latsites[m][2];
+            domain->minimum_image(FLERR, dx, dy, dz);
+            drsq = dx * dx + dy * dy + dz * dz;
+            if ((noccupants[m] >= 2 && drsq <= cutintsq) ||
+                (noccupants[m] == 0 && drsq <= cutvacsq)) {
+              clusterID[n] = clusterID[m] = MIN(clusterID[n], clusterID[m]);
+              done = false;
+            }
+          }
+        }
+      }
+    } while (!done);
+
+    // send labels learned on ghost copies back to their owners (MIN)
+    push_ghost_labels_to_owners();
+
+    // a pass is productive only if some *owned* label actually decreased
+    int changes_made = 0;
+    for (int k = 0; k < nlatsites; k++)
+      if (clusterID[k] != prev_clusterID[k]) {
+        changes_made = 1;
+        break;
+      }
+
+    // we stop only once no process lowered an owned label this pass
+    MPI_Allreduce(&changes_made, &global_changes_made, 1, MPI_INT, MPI_LOR, world);
+
+  } while (global_changes_made);
+
+  // Find the size of each cluster by counting the sites in each cluster;
+  // vacancies are counted as -1 and interstitials as +1.
+
+  // This algorithm is O(nlatsites_global), or O(natoms), in memory if we do
+  // it with global site IDs.  This works great for small systems, but if
+  // you have a billion atoms, it sort of defeats the purpose of
+  // parallelization.... Instead, we generate an array containing a list of
+  // all cluster IDs that are non-zero and store ONLY those cluster sizes and
+  // centers of mass.
+  find_occupied_clusters();
+
+  // If we found NO occupied clusters, we're done
+  if (noccupied == 0) return;
+
+  // Find the number of sites involved in each cluster (its size), and the
+  // center of each cluster (NOT the center of mass, the center)
+  std::vector<int> local_cluster_size(noccupied, 0);
+  std::vector<int> local_cluster_nsites(noccupied, 0);
+  double **local_cluster_xi;
+  double **local_cluster_zeta;
+  memory->create(local_cluster_xi, noccupied, 3, "ComputeFrenkel::local_cluster_xi");
+  memory->create(local_cluster_zeta, noccupied, 3, "ComputeFrenkel::local_cluster_zeta");
+  for (int i = 0; i < noccupied * 3; i++) local_cluster_xi[0][i] = local_cluster_zeta[0][i] = 0.0;
+  int n = 0;
+  double theta;
+  for (int k = 0; k < nlatsites; k++) {
+    if (clusterID[k] == 0) continue;
+    n = clusterID2occupied_index(clusterID[k]);
+    if (n < 0) {
+      // should NEVER happen...
+      error->warning(FLERR, "Did not find cluster index");
+      continue;
+    }
+    if (noccupants[k] == 0)    // vacancy
+      local_cluster_size[n] += -1;
+    else if (noccupants[k] >= 2)    // interstitial
+      local_cluster_size[n] += +1;
+
+    // This calculates the center of mass using the image as determined from
+    // the method of Bai and Breen (J. Graph. Tools 13(4): 53-60 (2008).
+    // Note that their method does NOT calculate the center of mass;
+    // here's what I actually do:
+    //  (1) For each spatial dimension, wrap the simulation box around the
+    //      complex unit circle:  z_j = exp(2*pi*i*x_j/L) = xi_j + i*zeta_j
+    //  (2) What we want is the /geometric/ mean,
+    //      <z> = prod_{j=1}^N z_j^(1/N)
+    //  but that has N-1 non-degenerate branches, all of which produce a
+    //  different value of <z>!  So we need to pick the "right" geometric mean
+    //  (3) Calculate the /arithmetic/ mean in the complex plane,
+    //      <z>_a = sum_{j=1}^N z_j/N
+    //  (4) Back out <x>_a, the arithmetic mean position, via
+    //      <x>_a = arg(<z>_a)
+    //  (5) Calculate the "correct" center of mass by taking the image closest
+    //    to <x>_a for each particle and averaging in the usual way
+    if (noccupants[k] != 1) {
+      local_cluster_nsites[n] += 1;
+      if (domain->xperiodic) {
+        theta = (latsites[k][0] - domain->boxlo[0]) / domain->xprd * MY_2PI;
+        local_cluster_zeta[n][0] += sin(theta);
+        local_cluster_xi[n][0] += cos(theta);
+      } else    // If not periodic, xi = x (no projection required)
+        local_cluster_xi[n][0] += latsites[k][0];
+      if (domain->yperiodic) {
+        theta = (latsites[k][1] - domain->boxlo[1]) / domain->yprd * MY_2PI;
+        local_cluster_zeta[n][1] += sin(theta);
+        local_cluster_xi[n][1] += cos(theta);
+      } else
+        local_cluster_xi[n][1] += latsites[k][1];
+      if (domain->zperiodic) {
+        theta = (latsites[k][2] - domain->boxlo[2]) / domain->zprd * MY_2PI;
+        local_cluster_zeta[n][2] += sin(theta);
+        local_cluster_xi[n][2] += cos(theta);
+      } else
+        local_cluster_xi[n][2] += latsites[k][2];
+    }
+  }
+
+  // Find the global cluster size for each cluster across all processes
+  cluster_size.assign(noccupied, 0);
+  cluster_nsites.assign(noccupied, 0);
+  MPI_Allreduce(local_cluster_size.data(), cluster_size.data(), noccupied, MPI_INT, MPI_SUM, world);
+  MPI_Allreduce(local_cluster_nsites.data(), cluster_nsites.data(), noccupied, MPI_INT, MPI_SUM,
+                world);
+
+  // Now average the center in the complex plane <z>_a = (<xi>,<zeta>) across
+  // all processes for all clusters
+  double **cluster_xi;
+  double **cluster_zeta;
+  memory->create(cluster_xi, noccupied, 3, "ComputeFrenkel:cluster_xi");
+  memory->create(cluster_zeta, noccupied, 3, "ComputeFrenkel:cluster_zeta");
+  for (int i = 0; i < noccupied * 3; i++) cluster_xi[0][i] = cluster_zeta[0][i] = 0.0;
+  MPI_Allreduce(local_cluster_xi[0], cluster_xi[0], noccupied * 3, MPI_DOUBLE, MPI_SUM, world);
+  MPI_Allreduce(local_cluster_zeta[0], cluster_zeta[0], noccupied * 3, MPI_DOUBLE, MPI_SUM, world);
+  memory->destroy(local_cluster_xi);
+  memory->destroy(local_cluster_zeta);
+
+  // If not periodic in that direction, then just divide xi by the cluster
+  // size to get the center; else back out the angle and the center
+  double **cluster_approx_center;
+  memory->create(cluster_approx_center, noccupied, 3, "ComputeFrenkel::cluster_approx_center");
+  for (int n = 0; n < noccupied; n++) {
+    if (cluster_nsites[n] == 0) continue;
+    cluster_xi[n][0] /= cluster_nsites[n];
+    cluster_xi[n][1] /= cluster_nsites[n];
+    cluster_xi[n][2] /= cluster_nsites[n];
+    cluster_zeta[n][0] /= cluster_nsites[n];
+    cluster_zeta[n][1] /= cluster_nsites[n];
+    cluster_zeta[n][2] /= cluster_nsites[n];
+    if (domain->xperiodic) {
+      theta = atan2(-cluster_zeta[n][0], -cluster_xi[n][0]) + MY_PI;
+      cluster_approx_center[n][0] = domain->xprd * theta / MY_2PI + domain->boxlo[0];
+    } else
+      cluster_approx_center[n][0] = cluster_xi[n][0];
+    if (domain->yperiodic) {
+      theta = atan2(-cluster_zeta[n][1], -cluster_xi[n][1]) + MY_PI;
+      cluster_approx_center[n][1] = domain->yprd * theta / MY_2PI + domain->boxlo[1];
+    } else
+      cluster_approx_center[n][1] = cluster_xi[n][1];
+    if (domain->zperiodic) {
+      theta = atan2(-cluster_zeta[n][2], -cluster_xi[n][2]) + MY_PI;
+      cluster_approx_center[n][2] = domain->zprd * theta / MY_2PI + domain->boxlo[2];
+    } else
+      cluster_approx_center[n][2] = cluster_xi[n][2];
+
+    domain->remap(cluster_approx_center[n]);
+  }
+  memory->destroy(cluster_zeta);
+  memory->destroy(cluster_xi);
+
+  // Now find the center using the approximate center to pick the right image
+  double **local_cluster_x;
+  double nearest_image[3];
+  memory->create(local_cluster_x, noccupied, 3, "ComputeFrenkel:local_cluster_x");
+  for (int i = 0; i < noccupied * 3; i++) local_cluster_x[0][i] = 0.0;
+  memory->destroy(cluster_center);
+  memory->create(cluster_center, noccupied, 3, "ComputeFrenkel::cluster_center");
+  for (int i = 0; i < noccupied * 3; i++) cluster_center[0][i] = 0.0;
+  for (int k = 0; k < nlatsites; k++) {
+    if (clusterID[k] == 0) continue;
+    n = clusterID2occupied_index(clusterID[k]);
+    if (n < 0) continue;
+    domain->closest_image(cluster_approx_center[n], latsites[k], nearest_image);
+    local_cluster_x[n][0] += nearest_image[0] / cluster_nsites[n];
+    local_cluster_x[n][1] += nearest_image[1] / cluster_nsites[n];
+    local_cluster_x[n][2] += nearest_image[2] / cluster_nsites[n];
+  }
+  MPI_Allreduce(local_cluster_x[0], cluster_center[0], noccupied * 3, MPI_DOUBLE, MPI_SUM, world);
+
+  memory->destroy(local_cluster_x);
+  memory->destroy(cluster_approx_center);
+}
+
+/****************************************************************************/
+
+void ComputeFrenkel::find_occupied_clusters()
+{
+  tagint *local_occupied_cluster_ID;
+  int local_noccupied = 0;
+  for (int k = 0; k < nlatsites; k++)
+    if (clusterID[k] > 0) local_noccupied += 1;
+  memory->create(local_occupied_cluster_ID, local_noccupied, "ComputeFrenkel:occupied_cluster_ID");
+
+  // Assign occupied clusters to an array
+  int n = 0;
+  for (int k = 0; k < nlatsites; k++)
+    if (clusterID[k] > 0) local_occupied_cluster_ID[n++] = clusterID[k];
+  // sort, then remove duplicates (defects with more than one site involved);
+  // all stored IDs are positive, so sort+unique yields the distinct cluster IDs
+  std::sort(local_occupied_cluster_ID, local_occupied_cluster_ID + local_noccupied);
+  local_noccupied = static_cast<int>(
+      std::unique(local_occupied_cluster_ID, local_occupied_cluster_ID + local_noccupied) -
+      local_occupied_cluster_ID);
+  memory->grow(local_occupied_cluster_ID, local_noccupied,
+               "ComputeFrenkel:reallocate_local_occupied_cluster_ID");
+
+  // Now make the array global (size will be number of clusters across ALL
+  // processes)
+  MPI_Allreduce(&local_noccupied, &noccupied, 1, MPI_INT, MPI_SUM, world);
+  memory->destroy(occupied_cluster_ID);
+  memory->create(occupied_cluster_ID, noccupied, "ComputeFrenkel:occupied_cluster_ID");
+  std::vector<int> nreceive(comm->nprocs, 0);
+  MPI_Allgather(&local_noccupied, 1, MPI_INT, nreceive.data(), 1, MPI_INT, world);
+  int displ;
+  MPI_Scan(&local_noccupied, &displ, 1, MPI_INT, MPI_SUM, world);
+  displ -= local_noccupied;
+  std::vector<int> displacement(comm->nprocs, 0);
+  MPI_Allgather(&displ, 1, MPI_INT, displacement.data(), 1, MPI_INT, world);
+  MPI_Allgatherv(local_occupied_cluster_ID, local_noccupied, MPI_LMP_TAGINT, occupied_cluster_ID,
+                 nreceive.data(), displacement.data(), MPI_LMP_TAGINT, world);
+  memory->destroy(local_occupied_cluster_ID);
+
+  // sort the gathered array and once again remove duplicates
+  std::sort(occupied_cluster_ID, occupied_cluster_ID + noccupied);
+  noccupied = static_cast<int>(std::unique(occupied_cluster_ID, occupied_cluster_ID + noccupied) -
+                               occupied_cluster_ID);
+  memory->grow(occupied_cluster_ID, noccupied, "ComputeFrenkel:reallocate_occupied_cluster_ID");
+}
+
+/****************************************************************************/
+
+int ComputeFrenkel::clusterID2occupied_index(tagint id)
+{
+  for (int i = 0; i < noccupied; i++)
+    if (id == occupied_cluster_ID[i]) return i;
+  return -1;
+}
+
+/****************************************************************************/
+
+void ComputeFrenkel::compute_vector()
+{
+  if (invoked_vector == update->ntimestep) return;
+  invoked_vector = update->ntimestep;
+
+  // If we haven't identified the defects yet, do so now
+  if (invoked_find_defects != update->ntimestep) find_defects();
+
+  // Zero out the array
+  for (int n = 0; n < size_vector; n++) vector[n] = 0.0;
+
+  // Add up all sites with zero (vacancies), two (interstitials), and more
+  // than two occupants (irregular).
+  int nints = 0, nvacs = 0, nirreg = 0;
+  for (int k = 0; k < nlatsites; k++) {
+    switch (noccupants[k]) {
+      case 0:
+        nvacs += 1;
+        break;
+      case 1:
+        break;
+      case 2:
+        nints += 1;
+        break;
+      default:
+        nints += 1;
+        nirreg += 1;
+    }
+  }
+
+  int nvacancies = 0, ninterstitials = 0, nirregular = 0;
+  MPI_Allreduce(&nvacs, &nvacancies, 1, MPI_INT, MPI_SUM, world);
+  MPI_Allreduce(&nints, &ninterstitials, 1, MPI_INT, MPI_SUM, world);
+  MPI_Allreduce(&nirreg, &nirregular, 1, MPI_INT, MPI_SUM, world);
+
+  vector[0] = static_cast<double>(nvacancies);
+  vector[1] = static_cast<double>(ninterstitials);
+  vector[2] = static_cast<double>(nirregular);
+}
+
+/****************************************************************************/
+
+void ComputeFrenkel::compute_array()
+{
+  if (invoked_array == update->ntimestep) return;
+  invoked_array = update->ntimestep;
+
+  // If we haven't identified the defects or clusters yet, do so now
+  if (invoked_find_defects != update->ntimestep) find_defects();
+  if (invoked_find_clusters != update->ntimestep) find_clusters();
+
+  // Initialize the array
+  for (int i = 0; i < size_array_cols * size_array_rows; i++) array[0][i] = 0;
+
+  // Add up # of -1's, -2's, etc. in the cluster size lists.
+  for (int n = 0; n < noccupied; n++) {
+    if (cluster_size[n] == 0) continue;
+    if (cluster_size[n] > 0 && cluster_size[n] < size_array_cols)
+      array[1][cluster_size[n] - 1] += 1;
+    else if (cluster_size[n] >= size_array_cols)
+      array[1][size_array_cols - 1] += 1;
+    else if (cluster_size[n] < 0 && cluster_size[n] > -size_array_cols)
+      array[0][-cluster_size[n] - 1] += 1;
+    else
+      array[0][size_array_cols - 1] += 1;
+  }
+}
+
+/****************************************************************************/
+
+void ComputeFrenkel::compute_peratom()
+{
+  invoked_peratom = update->ntimestep;
+
+  // If we haven't identified the defects yet, do so now
+  if (invoked_find_defects != update->ntimestep) find_defects();
+
+  vector_atom = mindist;
+}
+
+/****************************************************************************/
+
+// True if point c lies in this processor's subdomain.  Used to assign each
+// defect cluster to exactly one rank (by its center) so global per-cluster
+// output is neither duplicated nor dropped in parallel runs.
+bool ComputeFrenkel::center_in_subdomain(const double *c) const
+{
+  return (c[0] >= domain->sublo[0] && c[0] < domain->subhi[0] && c[1] >= domain->sublo[1] &&
+          c[1] < domain->subhi[1] && c[2] >= domain->sublo[2] && c[2] < domain->subhi[2]);
+}
+
+/****************************************************************************/
+
+void ComputeFrenkel::compute_local()
+{
+  invoked_local = update->ntimestep;
+
+  // If we haven't identified defects yet, do that, too
+  if (invoked_find_defects != update->ntimestep) find_defects();
+
+  // Ditto for clusters
+  if (invoked_find_clusters != update->ntimestep) find_clusters();
+
+  //  if ( noccupied == 0 ) return;
+
+  // Find out whether the cluster belongs to this subdomain
+  // (this prevents duplicate output)
+  std::vector<bool> owned(noccupied);
+  int nowned = 0;
+  for (int i = 0; i < noccupied; i++) {
+    owned[i] = center_in_subdomain(cluster_center[i]);
+    if (owned[i]) nowned++;
+  }
+
+  size_local_rows = nowned;
+
+  if (nowned == 0) { return; }
+
+  memory->destroy(array_local);
+  memory->create(array_local, size_local_rows, size_local_cols, "ComputeFrenkel:array_local");
+
+  // Store the following quantities in the local array:
+  // id, size, center_x, center_y, center_z
+  int i = 0;
+  for (int j = 0; j < noccupied; j++) {
+    if (!owned[j]) continue;
+    array_local[i][0] = static_cast<double>(occupied_cluster_ID[j]);
+    array_local[i][1] = static_cast<double>(cluster_size[j]);
+    /*    array_local[i][2] = (cluster_center[j][0] - domain->boxlo[0])/domain->xprd;
+    array_local[i][3] = (cluster_center[j][1] - domain->boxlo[1])/domain->yprd;
+    array_local[i][4] = (cluster_center[j][2] - domain->boxlo[2])/domain->zprd;
+*/
+    array_local[i][2] = cluster_center[j][0];
+    array_local[i][3] = cluster_center[j][1];
+    array_local[i][4] = cluster_center[j][2];
+    i++;
+  }
+}
+
+/****************************************************************************/
+
+// Provide one sphere per defect cluster to "dump image ... compute <ID> ...".
+// objarray columns are {color-index, x, y, z, diameter}; color index 1 marks
+// vacancy clusters and 2 marks interstitial clusters.
+int ComputeFrenkel::compute_image(int *&objs, double **&parms)
+{
+  if (invoked_image != update->ntimestep) {
+    invoked_image = update->ntimestep;
+    if (invoked_find_defects != update->ntimestep) find_defects();
+    if (invoked_find_clusters != update->ntimestep) find_clusters();
+
+    // only draw clusters whose center is owned by this subdomain, so each
+    // defect is rendered exactly once when running in parallel
+    int nowned = 0;
+    for (int j = 0; j < noccupied; j++)
+      if (center_in_subdomain(cluster_center[j])) nowned++;
+
+    memory->destroy(image_objvec);
+    memory->destroy(image_objarray);
+    int alloc = (nowned > 0) ? nowned : 1;
+    memory->create(image_objvec, alloc, "ComputeFrenkel:image_objvec");
+    memory->create(image_objarray, alloc, 5, "ComputeFrenkel:image_objarray");
+
+    double a = domain->lattice->xlattice;
+    if (domain->lattice->ylattice < a) a = domain->lattice->ylattice;
+    if (domain->lattice->zlattice < a) a = domain->lattice->zlattice;
+    double diam = 0.6 * a;
+
+    int n = 0;
+    for (int j = 0; j < noccupied; j++) {
+      double *c = cluster_center[j];
+      if (!center_in_subdomain(c)) continue;
+      image_objvec[n] = Graphics::SPHERE;
+      image_objarray[n][0] = (cluster_size[j] < 0) ? 1.0 : 2.0;
+      image_objarray[n][1] = c[0];
+      image_objarray[n][2] = c[1];
+      image_objarray[n][3] = c[2];
+      image_objarray[n][4] = diam;
+      n++;
+    }
+    image_nmax = n;
+  }
+
+  objs = image_objvec;
+  parms = image_objarray;
+  return image_nmax;
+}
+
+/****************************************************************************/
+
+void ComputeFrenkel::create_lattice_sites()
+{
+  if (domain->lattice == nullptr)
+    error->all(FLERR, Error::NOLASTLINE, "Use of compute style frenkel with undefined lattice");
+
+  // Generate the reference lattice sites directly from the lattice definition,
+  // keeping the ones whose position falls in this processor's subdomain.  This
+  // is the same tiling create_atoms does, but a compute must not add atoms,
+  // create groups, or run input commands, so it is done inline here.
+
+  static constexpr double EPSILON = 1.0e-6;
+  Lattice *const lattice = domain->lattice;
+  const int triclinic = domain->triclinic;
+
+  // my subdomain bounds (box coords if orthogonal, lamda coords if triclinic),
+  // shrunk by EPSILON at the global periodic boundaries so that a site sitting
+  // exactly on a periodic face is generated on exactly one side of the box.
+  double sublo[3], subhi[3];
+  for (int d = 0; d < 3; ++d) {
+    sublo[d] = triclinic ? domain->sublo_lamda[d] : domain->sublo[d];
+    subhi[d] = triclinic ? domain->subhi_lamda[d] : domain->subhi[d];
+  }
+  const int periodic[3] = {domain->xperiodic, domain->yperiodic, domain->zperiodic};
+  for (int d = 0; d < 3; ++d) {
+    if (!periodic[d]) continue;
+    const double eps = triclinic ? EPSILON : domain->prd[d] * EPSILON;
+    if (comm->layout != Comm::LAYOUT_TILED) {
+      if (comm->myloc[d] == 0) sublo[d] -= eps;
+      if (comm->myloc[d] == comm->procgrid[d] - 1) subhi[d] -= 2.0 * eps;
+    } else {
+      if (comm->mysplit[d][0] == 0.0) sublo[d] -= eps;
+      if (comm->mysplit[d][1] == 1.0) subhi[d] -= 2.0 * eps;
+    }
+  }
+
+  // true if box-coordinate point x lies in my (shrunk) subdomain
+  auto in_subdomain = [&](double *x) {
+    double lamda[3];
+    const double *c = x;
+    if (triclinic) {
+      domain->x2lamda(x, lamda);
+      c = lamda;
+    }
+    return (c[0] >= sublo[0] && c[0] < subhi[0] && c[1] >= sublo[1] && c[1] < subhi[1] &&
+            c[2] >= sublo[2] && c[2] < subhi[2]);
+  };
+
+  // required before Region::match() for regions with a variable shape
+  if (region) region->prematch();
+
+  std::vector<std::array<double, 3>> sites;
+
+  if (!sitefile.empty()) {
+    // read explicit site coordinates, one "x y z" per line
+    try {
+      TextFileReader reader(sitefile, "compute frenkel site");
+      char *line;
+      while ((line = reader.next_line(3))) {
+        ValueTokenizer values(line);
+        double x[3];
+        x[0] = values.next_double();
+        x[1] = values.next_double();
+        x[2] = values.next_double();
+        if (region && !region->match(x[0], x[1], x[2])) continue;
+        if (in_subdomain(x)) sites.push_back({x[0], x[1], x[2]});
+      }
+    } catch (std::exception &e) {
+      error->one(FLERR, Error::NOLASTLINE, e.what());
+    }
+  } else {
+    // lattice-index bounds covering my subdomain (use the unshrunk subbox)
+    double bboxlo[3], bboxhi[3];
+    if (triclinic) {
+      domain->bbox(domain->sublo_lamda, domain->subhi_lamda, bboxlo, bboxhi);
+    } else {
+      for (int d = 0; d < 3; ++d) {
+        bboxlo[d] = domain->sublo[d];
+        bboxhi[d] = domain->subhi[d];
+      }
+    }
+    double lo[3] = {BIG, BIG, BIG}, hi[3] = {-BIG, -BIG, -BIG};
+    for (int c = 0; c < 8; ++c) {
+      double cx = (c & 1) ? bboxhi[0] : bboxlo[0];
+      double cy = (c & 2) ? bboxhi[1] : bboxlo[1];
+      double cz = (c & 4) ? bboxhi[2] : bboxlo[2];
+      lattice->bbox(1, cx, cy, cz, lo[0], lo[1], lo[2], hi[0], hi[1], hi[2]);
+    }
+    int ilo = static_cast<int>(lo[0]) - 1;
+    int jlo = static_cast<int>(lo[1]) - 1;
+    int klo = static_cast<int>(lo[2]) - 1;
+    int ihi = static_cast<int>(hi[0]) + 1;
+    int jhi = static_cast<int>(hi[1]) + 1;
+    int khi = static_cast<int>(hi[2]) + 1;
+    if (lo[0] < 0.0) --ilo;
+    if (lo[1] < 0.0) --jlo;
+    if (lo[2] < 0.0) --klo;
+    if (domain->dimension == 2) klo = khi = 0;
+
+    const double *const *const basis = lattice->basis;
+    const int nbasis = lattice->nbasis;
+    for (int k = klo; k <= khi; ++k)
+      for (int j = jlo; j <= jhi; ++j)
+        for (int i = ilo; i <= ihi; ++i)
+          for (int m = 0; m < nbasis; ++m) {
+            double x[3] = {i + basis[m][0], j + basis[m][1], k + basis[m][2]};
+            lattice->lattice2box(x[0], x[1], x[2]);
+            if (region && !region->match(x[0], x[1], x[2])) continue;
+            if (in_subdomain(x)) sites.push_back({x[0], x[1], x[2]});
+          }
+  }
+
+  nlatsites = static_cast<int>(sites.size());
+  nlatghosts = 0;
+
+  // warn only if *no* process has reference sites.  With a region restriction it
+  // is perfectly normal for individual subdomains to contain none of them.
+  bigint nsites_local = nlatsites;
+  MPI_Allreduce(&nsites_local, &nlatsites_all, 1, MPI_LMP_BIGINT, MPI_SUM, world);
+  if ((nlatsites_all == 0) && (comm->me == 0))
+    error->warning(FLERR, "Compute frenkel generated no lattice sites");
+
+  memory->destroy(latsites);
+  memory->create(latsites, MAX(nlatsites, 1), 3, "ComputeFrenkel:latsites");
+  for (int n = 0; n < nlatsites; ++n) {
+    latsites[n][0] = sites[n][0];
+    latsites[n][1] = sites[n][1];
+    latsites[n][2] = sites[n][2];
+  }
+
+  // give every site a globally unique tag, numbered above the real atom tags
+  memory->destroy(site_tag);
+  memory->create(site_tag, MAX(nlatsites, 1), "ComputeFrenkel:site_tag");
+  tagint nlats = nlatsites;
+  first_local_tag = 0;
+  MPI_Scan(&nlats, &first_local_tag, 1, MPI_LMP_TAGINT, MPI_SUM, world);
+  first_local_tag = first_local_tag - nlatsites + 1 + atom->natoms;
+  for (int n = 0; n < nlatsites; ++n) site_tag[n] = first_local_tag + n;
+
+  // keep a pristine copy of the coordinates when rescaling is enabled
+  memory->destroy(latsites0);
+  if (rescale) {
+    memory->create(latsites0, MAX(nlatsites, 1), 3, "ComputeFrenkel:latsites0");
+    memcpy(*latsites0, *latsites, nlatsites * 3 * sizeof(double));
+  } else
+    latsites0 = nullptr;
+}
+
+/****************************************************************************/
+
+int ComputeFrenkel::site_tag2index(tagint tag)
+{
+  int idx = static_cast<int>(tag - this->first_local_tag);
+  if (idx >= 0 && idx < nlatsites) return idx;
+
+  // Tag belongs only to a ghost; look it up in the O(1) ghost index
+  auto it = ghost_index.find(tag);
+  if (it != ghost_index.end()) return it->second;
+
+  // Hmm...this tag doesn't seem to exist!  Why are you looking for it?
+  error->warning(FLERR, "(proc {}): Didn't find an index for tag {}\n", comm->me, tag);
+  return -1;
+}
+
+/****************************************************************************/
+
+// The only ranks that can hold ghost copies of my sites (and vice versa) are
+// the up to 26 subdomains around mine in the processor grid.  Collect their
+// ranks, deduplicated: small processor grids fold several stencil directions
+// onto the same rank, including my own rank for periodic self-images.  The
+// stencil is symmetric, so every rank in my list has me in its list, which
+// guarantees that all sends and receives of the ghost exchange match up.
+void ComputeFrenkel::build_ghost_procs()
+{
+  ghost_procs.clear();
+  for (int ix = -1; ix <= 1; ix++) {
+    if (ix == -1 && comm->myloc[0] == 0 && !domain->xperiodic) continue;
+    if (ix == 1 && comm->myloc[0] == comm->procgrid[0] - 1 && !domain->xperiodic) continue;
+    for (int iy = -1; iy <= 1; iy++) {
+      if (iy == -1 && comm->myloc[1] == 0 && !domain->yperiodic) continue;
+      if (iy == 1 && comm->myloc[1] == comm->procgrid[1] - 1 && !domain->yperiodic) continue;
+      for (int iz = -1; iz <= 1; iz++) {
+        if (ix == 0 && iy == 0 && iz == 0) continue;
+        if (iz == -1 && comm->myloc[2] == 0 && !domain->zperiodic) continue;
+        if (iz == 1 && comm->myloc[2] == comm->procgrid[2] - 1 && !domain->zperiodic) continue;
+        const int p = process_neighbor(ix, iy, iz);
+        if (std::find(ghost_procs.begin(), ghost_procs.end(), p) == ghost_procs.end())
+          ghost_procs.push_back(p);
+      }
+    }
+  }
+}
+
+/****************************************************************************/
+
+// Post nonblocking sends of sbuf(q) and matching receives into rbuf(q) for the
+// adjacent ranks procs[q] (message length in datatype units = n_send[q]*stride
+// on send, n_recv[q]*stride on receive), then wait for all to complete.  The
+// caller handles the self (procs[q] == me) copy.  One fixed tag per message
+// type keeps the tags well below MPI_TAG_UB; the source rank already
+// disambiguates messages.
+void ComputeFrenkel::exchange_one(const std::function<void *(int)> &sbuf,
+                                  const std::function<void *(int)> &rbuf,
+                                  const std::vector<int> &procs, const std::vector<int> &n_send,
+                                  const std::vector<int> &n_recv, int stride, MPI_Datatype type,
+                                  int tag)
+{
+  const int me = comm->me;
+  const int nexch = (int) procs.size();
+
+  std::vector<MPI_Request> sreq(nexch, MPI_REQUEST_NULL);
+  std::vector<MPI_Request> rreq(nexch, MPI_REQUEST_NULL);
+  for (int q = 0; q < nexch; q++) {
+    if (procs[q] == me) continue;
+    if (n_send[q] > 0) MPI_Isend(sbuf(q), n_send[q] * stride, type, procs[q], tag, world, &sreq[q]);
+    if (n_recv[q] > 0) MPI_Irecv(rbuf(q), n_recv[q] * stride, type, procs[q], tag, world, &rreq[q]);
+  }
+  MPI_Waitall(nexch, sreq.data(), MPI_STATUSES_IGNORE);
+  MPI_Waitall(nexch, rreq.data(), MPI_STATUSES_IGNORE);
+}
+
+/****************************************************************************/
+
+void ComputeFrenkel::exchange_lattice_ghosts()
+{
+  // Exchange sites within one cutoff distance of the edge of the box with
+  // adjacent processes.  Quantities exchanged:  site tag, site coordinates,
+  // cluster ID's, and site occupancies.  All buffers and counts are indexed by
+  // position in ghost_procs, the list of up to 26 adjacent ranks, so neither
+  // the number of messages nor any buffer scales with the total rank count.
+
+  const int me = comm->me;
+  build_ghost_procs();
+  const int nexch = (int) ghost_procs.size();
+
+  nlatghosts = 0;
+  ghost_index.clear();
+  ghost_send_counts.assign(nexch, 0);
+  ghost_recv_counts.assign(nexch, 0);
+  if (nexch == 0) return;    // serial and fully non-periodic: nothing to exchange
+
+  tagint **tag_send;
+  tagint **tag_recv;
+  tagint **clusterID_send;
+  tagint **clusterID_recv;
+  double ***x_send;
+  double ***x_recv;
+  int **occup_send;
+  int **occup_recv;
+  const int NINCR = 100;
+  int max_size = NINCR;
+
+  std::vector<int> n_send(nexch, 0);
+  std::vector<int> n_recv(nexch, 0);
+  std::vector<int> idx(nexch, 0);
+  memory->create(tag_send, nexch, max_size, "ComputeFrenkel:tag_send");
+  memory->create(x_send, nexch, max_size, 3, "ComputeFrenkel:x_send");
+  memory->create(occup_send, nexch, max_size, "ComputeFrenkel:occup_send");
+  memory->create(clusterID_send, nexch, max_size, "ComputeFrenkel:clusterID_send");
+  for (int i = 0; i < nexch * max_size; i++) tag_send[0][i] = -1;
+  for (int i = 0; i < nexch * max_size * 3; i++) x_send[0][0][i] = 0.0;
+  for (int i = 0; i < nexch * max_size; i++) occup_send[0][i] = 0;
+  for (int i = 0; i < nexch * max_size; i++) clusterID_send[0][i] = 0;
+
+  // Find out which sites are near the boundaries
+  // and which processes those boundaries correspond to.
+  double dr[2][3];
+  std::vector<bool> already_sent(nexch);
+  for (int k = 0; k < nlatsites; k++) {
+    dr[0][0] = latsites[k][0] - domain->sublo[0];
+    dr[0][1] = latsites[k][1] - domain->sublo[1];
+    dr[0][2] = latsites[k][2] - domain->sublo[2];
+    dr[1][0] = domain->subhi[0] - latsites[k][0];
+    dr[1][1] = domain->subhi[1] - latsites[k][1];
+    dr[1][2] = domain->subhi[2] - latsites[k][2];
+
+    // Prepare list of processes to which we've sent this site to (to avoid
+    // duplication)
+    for (int q = 0; q < nexch; q++) already_sent[q] = false;
+
+    // Test processes in all 27 directions from this one
+    for (int ix = -1; ix <= 1; ix++) {
+      // If at the end of the domain, ignore those directions unless
+      // box is periodic in that direction
+      if (ix == -1 && comm->myloc[0] == 0 && !domain->xperiodic) continue;
+      if (ix == 1 && comm->myloc[0] == comm->procgrid[0] - 1 && !domain->xperiodic) continue;
+      if (ix == -1 && dr[0][0] > cutoff + SMALL) continue;
+      if (ix == 1 && dr[1][0] > cutoff + SMALL) continue;
+      for (int iy = -1; iy <= 1; iy++) {
+        if (iy == -1 && comm->myloc[1] == 0 && !domain->yperiodic) continue;
+        if (iy == 1 && comm->myloc[1] == comm->procgrid[1] - 1 && !domain->yperiodic) continue;
+        if (iy == -1 && dr[0][1] > cutoff + SMALL) continue;
+        if (iy == 1 && dr[1][1] > cutoff + SMALL) continue;
+        for (int iz = -1; iz <= 1; iz++) {
+          if (ix == 0 && iy == 0 && iz == 0) continue;
+          if (iz == -1 && comm->myloc[2] == 0 && !domain->zperiodic) continue;
+          if (iz == 1 && comm->myloc[2] == comm->procgrid[2] - 1 && !domain->zperiodic) continue;
+          if (iz == -1 && dr[0][2] > cutoff + SMALL) continue;
+          if (iz == 1 && dr[1][2] > cutoff + SMALL) continue;
+          // Should only get here when exchanging with an adjacent process
+          const int p = process_neighbor(ix, iy, iz);
+          int q = 0;
+          while (ghost_procs[q] != p) q++;    // always present by construction
+          // Don't add site to process multiple times
+          if (already_sent[q]) continue;
+          n_send[q] += 1;
+          if (n_send[q] > max_size) {    // Grow arrays if necessary
+            this->reallocate_array(tag_send, nexch, max_size, nexch, max_size + NINCR);
+            this->reallocate_array(x_send, nexch, max_size, 3, nexch, max_size + NINCR, 3);
+            this->reallocate_array(occup_send, nexch, max_size, nexch, max_size + NINCR);
+            this->reallocate_array(clusterID_send, nexch, max_size, nexch, max_size + NINCR);
+            max_size += NINCR;
+          }
+          tag_send[q][idx[q]] = site_tag[k];
+          occup_send[q][idx[q]] = noccupants[k];
+          if (clusterID) clusterID_send[q][idx[q]] = clusterID[k];
+          x_send[q][idx[q]][0] = latsites[k][0];
+          x_send[q][idx[q]][1] = latsites[k][1];
+          x_send[q][idx[q]][2] = latsites[k][2];
+          idx[q] += 1;
+          already_sent[q] = true;
+        }
+      }
+    }
+  }
+  // Exchange the send counts, but only with the adjacent ranks
+  std::vector<MPI_Request> send_request(nexch, MPI_REQUEST_NULL);
+  std::vector<MPI_Request> recv_request(nexch, MPI_REQUEST_NULL);
+  for (int q = 0; q < nexch; q++) {
+    if (ghost_procs[q] == me)
+      n_recv[q] = n_send[q];
+    else {
+      MPI_Isend(&n_send[q], 1, MPI_INT, ghost_procs[q], TAG_COUNT, world, &send_request[q]);
+      MPI_Irecv(&n_recv[q], 1, MPI_INT, ghost_procs[q], TAG_COUNT, world, &recv_request[q]);
+    }
+  }
+  MPI_Waitall(nexch, send_request.data(), MPI_STATUSES_IGNORE);
+  MPI_Waitall(nexch, recv_request.data(), MPI_STATUSES_IGNORE);
+
+  // Remember the per-neighbor message sizes so push_ghost_labels_to_owners()
+  // can run the reverse (ghost -> owner) exchange.
+  ghost_send_counts = n_send;
+  ghost_recv_counts = n_recv;
+
+  // Size the receive buffers.  Even when nothing is received the sends must
+  // still be posted: a neighbor may expect this rank's sites although it has
+  // none to mirror back (e.g. with region-restricted sites), so returning
+  // early based on the receive counts alone would leave that neighbor waiting.
+  max_size = 1;
+  for (int q = 0; q < nexch; q++) max_size = MAX(max_size, n_recv[q]);
+  memory->create(tag_recv, nexch, max_size, "ComputeFrenkel:tag_recv");
+  memory->create(x_recv, nexch, max_size, 3, "ComputeFrenkel:x_recv");
+  memory->create(occup_recv, nexch, max_size, "ComputeFrenkel:occup_recv");
+  memory->create(clusterID_recv, nexch, max_size, "ComputeFrenkel:clusterID_recv");
+  for (int i = 0; i < nexch * max_size; i++) tag_recv[0][i] = 0;
+  for (int i = 0; i < nexch * max_size; i++) occup_recv[0][i] = 0;
+  for (int i = 0; i < nexch * max_size * 3; i++) x_recv[0][0][i] = 0.0;
+  for (int i = 0; i < nexch * max_size; i++) clusterID_recv[0][i] = 0;
+  // self is just a local copy; the four per-site quantities are then exchanged
+  // with the neighbor processes one message type at a time.  A site is sent to
+  // this rank itself only as a periodic self-image (procgrid == 1 in a periodic
+  // dimension); the ghost occupancy is a verbatim copy of the owner's, exactly
+  // like the cross-proc path -- it is only used to classify the ghost as
+  // vacancy/normal/interstitial during clustering and never re-counted (real
+  // occupancy is tallied on the owning rank in find_defects).  Accumulating
+  // (+=) would be equivalent anyway: already_sent[q] sends each owned site to a
+  // given proc at most once, so every self slot is written exactly once.
+  for (int q = 0; q < nexch; q++) {
+    if (ghost_procs[q] != me) continue;
+    for (int i = 0; i < n_send[q]; i++) {
+      tag_recv[q][i] = tag_send[q][i];
+      occup_recv[q][i] = occup_send[q][i];
+      clusterID_recv[q][i] = clusterID_send[q][i];
+      x_recv[q][i][0] = x_send[q][i][0];
+      x_recv[q][i][1] = x_send[q][i][1];
+      x_recv[q][i][2] = x_send[q][i][2];
+    }
+  }
+  exchange_one(
+      [&](int q) {
+        return (void *) tag_send[q];
+      },
+      [&](int q) {
+        return (void *) tag_recv[q];
+      },
+      ghost_procs, n_send, n_recv, 1, MPI_LMP_TAGINT, TAG_SITE);
+  exchange_one(
+      [&](int q) {
+        return (void *) x_send[q][0];
+      },
+      [&](int q) {
+        return (void *) x_recv[q][0];
+      },
+      ghost_procs, n_send, n_recv, 3, MPI_DOUBLE, TAG_X);
+  exchange_one(
+      [&](int q) {
+        return (void *) occup_send[q];
+      },
+      [&](int q) {
+        return (void *) occup_recv[q];
+      },
+      ghost_procs, n_send, n_recv, 1, MPI_INT, TAG_OCCUP);
+  exchange_one(
+      [&](int q) {
+        return (void *) clusterID_send[q];
+      },
+      [&](int q) {
+        return (void *) clusterID_recv[q];
+      },
+      ghost_procs, n_send, n_recv, 1, MPI_LMP_TAGINT, TAG_CLUST);
+
+  // Reallocate the necessary memory
+  nlatghosts = 0;
+  for (int q = 0; q < nexch; q++) nlatghosts += n_recv[q];
+  memory->grow(latsites, nlatsites + nlatghosts, 3, "ComputeFrenkel:sites2");
+  memory->grow(site_tag, nlatsites + nlatghosts, "ComputeFrenkel:site_tag2");
+  memory->grow(noccupants, nlatsites + nlatghosts, "ComputeFrenkel:noccupants2");
+  if (clusterID) memory->grow(clusterID, nlatsites + nlatghosts, "ComputeFrenkel:clusterID2");
+
+  // Update latsites, site_tag, clusterID, and nlatghosts; the ghosts are
+  // appended in ghost_procs order, which push_ghost_labels_to_owners() relies
+  // on to slice them back into their per-neighbor groups
+  int kk = nlatsites;
+  for (int q = 0; q < nexch; q++) {
+    for (int i = 0; i < n_recv[q]; i++) {
+      site_tag[kk] = tag_recv[q][i];
+      latsites[kk][0] = x_recv[q][i][0];
+      latsites[kk][1] = x_recv[q][i][1];
+      latsites[kk][2] = x_recv[q][i][2];
+      noccupants[kk] = occup_recv[q][i];
+      if (clusterID) clusterID[kk] = clusterID_recv[q][i];
+      ghost_index[site_tag[kk]] = kk;
+      kk++;
+    }
+  }
+
+  // Clean up
+  memory->destroy(tag_send);
+  memory->destroy(x_send);
+  memory->destroy(occup_send);
+  memory->destroy(clusterID_send);
+  memory->destroy(tag_recv);
+  memory->destroy(x_recv);
+  memory->destroy(occup_recv);
+  memory->destroy(clusterID_recv);
+}
+
+/****************************************************************************/
+
+// Reverse of the cluster-ID part of exchange_lattice_ghosts(): every ghost site
+// sends the (possibly lowered) cluster ID it now holds back to the rank that
+// owns it, which keeps the smaller of its stored value and the incoming one.
+// This is the ghost -> owner half of the union-find label propagation: without
+// it a relabelling discovered on the receiver side of a subdomain boundary
+// would be discarded by the next exchange instead of reaching the owner.
+// Returns nonzero on this rank if any owned label was lowered.
+int ComputeFrenkel::push_ghost_labels_to_owners()
+{
+  const int me = comm->me;
+  const int nexch = (int) ghost_procs.size();
+  int changed = 0;
+  if (nexch == 0) return changed;    // serial and fully non-periodic
+
+  // Slice the ghost range back into the per-neighbor groups it arrived in: the
+  // same ghost_procs order used when the ghosts were appended,
+  // ghost_recv_counts[q] entries each (a group for this rank itself carries
+  // periodic self-images).
+  std::vector<std::vector<tagint>> tag_back(nexch), cid_back(nexch);
+  int kk = nlatsites;
+  for (int q = 0; q < nexch; q++) {
+    tag_back[q].reserve(ghost_recv_counts[q]);
+    cid_back[q].reserve(ghost_recv_counts[q]);
+    for (int i = 0; i < ghost_recv_counts[q]; i++, kk++) {
+      tag_back[q].push_back(site_tag[kk]);
+      cid_back[q].push_back(clusterID[kk]);
+    }
+  }
+
+  // self group: this rank is the owner, so apply the MIN locally
+  for (int q = 0; q < nexch; q++) {
+    if (ghost_procs[q] != me) continue;
+    for (std::size_t i = 0; i < tag_back[q].size(); i++) {
+      int idx = site_tag2index(tag_back[q][i]);
+      if (idx >= 0 && idx < nlatsites && cid_back[q][i] < clusterID[idx]) {
+        clusterID[idx] = cid_back[q][i];
+        changed = 1;
+      }
+    }
+  }
+  if (comm->nprocs == 1) return changed;
+
+  // Reverse exchange: send each held ghost's label back to its owner.  The send
+  // counts are ghost_recv_counts (ghosts we hold from that rank) and the receive
+  // counts are ghost_send_counts (our owned sites mirrored there, now coming back).
+  std::vector<std::vector<tagint>> rtag(nexch), rcid(nexch);
+  for (int q = 0; q < nexch; q++) {
+    rtag[q].assign(ghost_send_counts[q], 0);
+    rcid[q].assign(ghost_send_counts[q], 0);
+  }
+  exchange_one(
+      [&](int q) {
+        return (void *) tag_back[q].data();
+      },
+      [&](int q) {
+        return (void *) rtag[q].data();
+      },
+      ghost_procs, ghost_recv_counts, ghost_send_counts, 1, MPI_LMP_TAGINT, TAG_RTAG);
+  exchange_one(
+      [&](int q) {
+        return (void *) cid_back[q].data();
+      },
+      [&](int q) {
+        return (void *) rcid[q].data();
+      },
+      ghost_procs, ghost_recv_counts, ghost_send_counts, 1, MPI_LMP_TAGINT, TAG_RCID);
+
+  // owner side: keep the smaller of the stored and incoming cluster IDs
+  for (int q = 0; q < nexch; q++) {
+    if (ghost_procs[q] == me) continue;
+    for (int i = 0; i < ghost_send_counts[q]; i++) {
+      int idx = site_tag2index(rtag[q][i]);
+      if (idx >= 0 && idx < nlatsites && rcid[q][i] < clusterID[idx]) {
+        clusterID[idx] = rcid[q][i];
+        changed = 1;
+      }
+    }
+  }
+  return changed;
+}
+
+/****************************************************************************/
+
+void ComputeFrenkel::construct_site_nlists()
+{
+  // Builds neighbor lists for every site in the subdomain
+
+  double dx, dy, dz, drsq;
+  double cutsq = cutoff * cutoff;
+  int ix, iy, iz, i, j, k;
+  nlist.assign(nlatsites + nlatghosts, {});
+  for (int n = 0; n < nlatsites + nlatghosts; n++) {
+    // Loop over all sites in this site's bin and those adjacent
+    find_closest_bin(latsites[n], i, j, k);
+    for (int ii = i - 1; ii <= i + 1; ii++) {
+      ix = ii;
+      for (int jj = j - 1; jj <= j + 1; jj++) {
+        iy = jj;
+        for (int kk = k - 1; kk <= k + 1; kk++) {
+          iz = kk;
+          bin_pbc(ix, iy, iz);
+          for (int l = 0; l < nlatbins[3]; l++) {
+            int m = latbins[ix][iy][iz][l];
+            if (m < 0) break;
+            if (m == n) continue;
+            dx = latsites[n][0] - latsites[m][0];
+            dy = latsites[n][1] - latsites[m][1];
+            dz = latsites[n][2] - latsites[m][2];
+            domain->minimum_image(FLERR, dx, dy, dz);
+            drsq = dx * dx + dy * dy + dz * dz;
+            if (drsq <= cutsq) {
+              // Add site m to neighbor list of site n
+              nlist[n].push_back(site_tag[m]);
+            }
+          }
+        }
+      }
+    }
+    // Sort neighbor list and remove duplicates
+    std::sort(nlist[n].begin(), nlist[n].end());
+    nlist[n].erase(std::unique(nlist[n].begin(), nlist[n].end()), nlist[n].end());
+  }
+}
+
+/****************************************************************************/
+
+double ComputeFrenkel::nearest_neighbor_distance()
+{
+  // Smallest distance between two reference sites, in distance units.  Scans the
+  // sites of the unit cell and of its neighboring cells, i.e. the same set of
+  // sites that construct_WS_cell() uses to build the cell faces.
+
+  Lattice *const lattice = domain->lattice;
+  const int nlayer = (domain->dimension == 2) ? 0 : 1;
+
+  double x0 = lattice->basis[0][0];
+  double y0 = lattice->basis[0][1];
+  double z0 = lattice->basis[0][2];
+  lattice->lattice2box(x0, y0, z0);
+
+  double drsq_min = BIG;
+  for (int j = 0; j < lattice->nbasis; j++)
+    for (int n1 = -1; n1 <= 1; n1++)
+      for (int n2 = -1; n2 <= 1; n2++)
+        for (int n3 = -nlayer; n3 <= nlayer; n3++) {
+          if ((j == 0) && (n1 == 0) && (n2 == 0) && (n3 == 0)) continue;
+          double x = lattice->basis[j][0] + n1 * lattice->a1[0] + n2 * lattice->a2[0] +
+              n3 * lattice->a3[0];
+          double y = lattice->basis[j][1] + n1 * lattice->a1[1] + n2 * lattice->a2[1] +
+              n3 * lattice->a3[1];
+          double z = lattice->basis[j][2] + n1 * lattice->a1[2] + n2 * lattice->a2[2] +
+              n3 * lattice->a3[2];
+          lattice->lattice2box(x, y, z);
+          const double dx = x - x0;
+          const double dy = y - y0;
+          const double dz = z - z0;
+          const double drsq = dx * dx + dy * dy + dz * dz;
+          if ((drsq > SMALL) && (drsq < drsq_min)) drsq_min = drsq;
+        }
+
+  if (drsq_min >= BIG)
+    error->all(FLERR, Error::NOLASTLINE,
+               "Could not determine the nearest neighbor distance of the lattice "
+               "used by compute frenkel");
+
+  return sqrt(drsq_min);
+}
+
+/****************************************************************************/
+
+void ComputeFrenkel::update_cutoffs(double scale)
+{
+  // Convert the cluster connection distances from multiples of the nearest
+  // neighbor distance to distance units.  The scale factor is 1.0 unless the
+  // reference sites have been rescaled with the box.  The search and binning
+  // cutoff must cover both of them and is bounded from below, so that small
+  // connection distances cannot break the assignment of atoms to sites.
+
+  cut_vac = dr_vac * dnn * scale;
+  cut_int = dr_int * dnn * scale;
+  cutoff = MAX(MIN_SEARCH_DISTANCE * dnn * scale, MAX(cut_vac, cut_int));
+  binwidth = cutoff;
+}
+
+/****************************************************************************/
+
+void ComputeFrenkel::put_sites_in_bins()
+{
+  // Each site is assigned to a unique bin of width cutoff.  Only sites owned by
+  // this process are binned: the atom-to-site assignment in find_defects() must
+  // never pick a ghost site, because the occupancy of a site is tallied by the
+  // process that owns it.  Ghost sites are still connected to nearby local sites
+  // through the per-site neighbor lists that construct_site_nlists() builds from
+  // these bins.
+  nlatbins[0] = MAX(1, (int) lround((domain->subhi[0] - domain->sublo[0]) / binwidth));
+  nlatbins[1] = MAX(1, (int) lround((domain->subhi[1] - domain->sublo[1]) / binwidth));
+  nlatbins[2] = MAX(1, (int) lround((domain->subhi[2] - domain->sublo[2]) / binwidth));
+  const int nbins = nlatbins[0] * nlatbins[1] * nlatbins[2];
+
+  // Temporary array for counting the sites of each bin
+  int ***binindex =
+      memory->create(binindex, nlatbins[0], nlatbins[1], nlatbins[2], "ComputeFrenkel:binindex");
+  int *const count = binindex[0][0];
+  for (int i = 0; i < nbins; i++) count[i] = 0;
+
+  // First pass: count the sites per bin, so that the capacity of the bins is
+  // known before they are allocated.  Growing the last dimension of the bin
+  // array later is not an option: memory->grow() reallocates the data block and
+  // then relinks the pointers using the new stride, which scrambles the bin
+  // contents stored so far.
+  int i, j, k;
+  for (int n = 0; n < nlatsites; n++) {
+    find_closest_bin(latsites[n], i, j, k);
+    binindex[i][j][k] += 1;
+  }
+  nlatbins[3] = domain->lattice->nbasis * BIN_GROW_SIZE;
+  for (int m = 0; m < nbins; m++) nlatbins[3] = MAX(nlatbins[3], count[m]);
+
+  // Create the bins and mark all their slots as unused
+  memory->destroy(latbins);
+  memory->create(latbins, nlatbins[0], nlatbins[1], nlatbins[2], nlatbins[3],
+                 "ComputeFrenkel:latbins");
+  int *const slot = latbins[0][0][0];
+  for (int m = 0; m < nbins * nlatbins[3]; m++) slot[m] = -1;
+
+  // Second pass: store the indices of all local lattice sites in their bin
+  for (int m = 0; m < nbins; m++) count[m] = 0;
+  for (int n = 0; n < nlatsites; n++) {
+    find_closest_bin(latsites[n], i, j, k);
+    latbins[i][j][k][binindex[i][j][k]++] = n;
+  }
+
+  // Deallocate our counting array
+  memory->destroy(binindex);
+
+  // remember which box these bins belong to (see find_defects())
+  for (int d = 0; d < 3; ++d) {
+    bin_boxlo[d] = domain->boxlo[d];
+    bin_boxhi[d] = domain->boxhi[d];
+  }
+}
+
+/****************************************************************************/
+
+void ComputeFrenkel::find_closest_bin(double *r, int &i, int &j, int &k)
+{
+  const int me = comm->me;
+
+  double x = r[0] - domain->sublo[0];
+  double y = r[1] - domain->sublo[1];
+  double z = r[2] - domain->sublo[2];
+  i = std::lround(x / binwidth);
+  j = std::lround(y / binwidth);
+  k = std::lround(z / binwidth);
+
+  // Apply periodic boundaries, if appropriate
+  if (domain->xperiodic && comm->procneigh[0][0] == me)
+    i = (nlatbins[0] + i) % nlatbins[0];
+  else {
+    i = MIN(i, nlatbins[0] - 1);
+    i = MAX(i, 0);
+  }
+  if (domain->yperiodic && comm->procneigh[1][0] == me)
+    j = (nlatbins[1] + j) % nlatbins[1];
+  else {
+    j = MIN(j, nlatbins[1] - 1);
+    j = MAX(j, 0);
+  }
+  if (domain->zperiodic && comm->procneigh[2][0] == me)
+    k = (nlatbins[2] + k) % nlatbins[2];
+  else {
+    k = MIN(k, nlatbins[2] - 1);
+    k = MAX(k, 0);
+  }
+  // (i,j,k) is now the bin on this process whose center is closest to r
+}
+
+/****************************************************************************/
+
+void ComputeFrenkel::bin_pbc(int &i, int &j, int &k)
+{
+  const int me = comm->me;
+
+  if (i < 0) {
+    if (domain->xperiodic && comm->procneigh[0][0] == me)
+      i = nlatbins[0] - 1;
+    else
+      i = 0;
+  } else if (i >= nlatbins[0]) {
+    if (domain->xperiodic && comm->procneigh[0][1] == me)
+      i = 0;
+    else
+      i = nlatbins[0] - 1;
+  }
+  if (j < 0) {
+    if (domain->yperiodic && comm->procneigh[1][0] == me)
+      j = nlatbins[1] - 1;
+    else
+      j = 0;
+  } else if (j >= nlatbins[1]) {
+    if (domain->yperiodic && comm->procneigh[1][1] == me)
+      j = 0;
+    else
+      j = nlatbins[1] - 1;
+  }
+  if (k < 0) {
+    if (domain->zperiodic && comm->procneigh[2][0] == me)
+      k = nlatbins[2] - 1;
+    else
+      k = 0;
+  } else if (k >= nlatbins[2]) {
+    if (domain->zperiodic && comm->procneigh[2][1] == me)
+      k = 0;
+    else
+      k = nlatbins[2] - 1;
+  }
+}
+
+/****************************************************************************/
+
+void ComputeFrenkel::construct_WS_cell()
+{
+  invoked_construct_WS_cell = update->ntimestep;
+
+  // Constructs the Wigner-Seitz cell (in lattice units) from the basis
+  // vectors and lattice directions.
+
+  nnormal = 27 * domain->lattice->nbasis - 1;
+  memory->destroy(normal);
+  memory->create(normal, nnormal, 3, "ComputeFrenkel:normal");
+  double **basis = domain->lattice->basis;
+  double *a1 = domain->lattice->a1;
+  double *a2 = domain->lattice->a2;
+  double *a3 = domain->lattice->a3;
+
+  for (int i = 0; i < nnormal * 3; i++) normal[0][i] = 0.0;
+
+  int n = 0;
+  for (int j = 0; j < domain->lattice->nbasis; j++)
+    for (int n1 = -1; n1 <= 1; n1++)
+      for (int n2 = -1; n2 <= 1; n2++)
+        for (int n3 = -1; n3 <= 1; n3++) {
+          // Skip basis vector zero; that's the origin!
+          if (j == 0 && n1 == 0 && n2 == 0 && n3 == 0) continue;
+          // The normal vector is a vector passing through lattice point
+          // zero (arbitrary) and another lattice point either in this unit
+          // cell or in an adjacent one.  The factor of 0.5 means it is also
+          // the midpoint of that line segment.
+          normal[n][0] = 0.5 * (basis[j][0] + n1 * a1[0] + n2 * a2[0] + n3 * a3[0] - basis[0][0]);
+          normal[n][1] = 0.5 * (basis[j][1] + n1 * a1[1] + n2 * a2[1] + n3 * a3[1] - basis[0][1]);
+          normal[n][2] = 0.5 * (basis[j][2] + n1 * a1[2] + n2 * a2[2] + n3 * a3[2] - basis[0][2]);
+          n = n + 1;
+        }
+}
+
+/****************************************************************************/
+
+bool ComputeFrenkel::inside_WS_cell(int n, int k)
+{    // Returns true if atom n is inside Wigner-Seitz cell k, false if not
+  // This check is not necessary for atoms not near the edge of a process
+  // domain; we COULD check that condition and speed this up.  However, we
+  // would also have to check against (arbitrary) user-defined regions, so
+  // that isn't as trivial as it sounds.
+
+  // First, adjust the coordinates for periodic boundary conditions
+  double r[3];
+  domain->closest_image(latsites[k], atom->x[n], r);
+
+  // Easy check:  if it's more than half a lattice unit from the center of the
+  // Wigner-Seitz cell, it's outside the cell!
+  if (fabs(r[0] - latsites[k][0]) > 0.5 * domain->lattice->xlattice) return false;
+  if (fabs(r[1] - latsites[k][1]) > 0.5 * domain->lattice->ylattice) return false;
+  if (fabs(r[2] - latsites[k][2]) > 0.5 * domain->lattice->zlattice) return false;
+
+  // If we haven't constructed the W-S cell, do it now
+  if (invoked_construct_WS_cell != update->ntimestep) construct_WS_cell();
+
+  // It's inside the unit cell drawn with this site at the center, so we
+  // now determine whether it's inside the Wigner-Seitz cell for this
+  // lattice, centered at this particular lattice site.
+  double x, y, z, sx, sy, sz;
+  x = r[0];
+  y = r[1];
+  z = r[2];
+  domain->lattice->box2lattice(x, y, z);
+  sx = latsites[k][0];
+  sy = latsites[k][1];
+  sz = latsites[k][2];
+  domain->lattice->box2lattice(sx, sy, sz);
+  x = x - sx;
+  y = y - sy;
+  z = z - sz;
+  // The coordinates (x, y, z) are now in lattice units with an origin at the
+  // center of this Wigner-Seitz cell.
+
+  // The atom is inside the Wigner-Seitz cell if
+  // normal[j] . (x,y,z) / ||normal[j]||**2 <= 1 for all j.
+
+  // That is, find whether the projection of (x,y,z) onto each normal vector
+  // extends beyond the normal vector itself.
+  // I use the equivalent relation here,
+  // normal[j] . (x,y,z) - ||normal[j]||**2 <= 0 for all j.
+  double norm2sq, diff;
+  for (int i = 0; i < nnormal; i++) {
+    // Skip zero-length normal vectors (this should never happen)
+    if (fabs(normal[i][0]) < SMALL && fabs(normal[i][1]) < SMALL && fabs(normal[i][2]) < SMALL)
+      continue;
+    norm2sq =
+        normal[i][0] * normal[i][0] + normal[i][1] * normal[i][1] + normal[i][2] * normal[i][2];
+    diff = x * normal[i][0] + y * normal[i][1] + z * normal[i][2] - norm2sq;
+    if (diff > 0.0) return false;
+  }
+
+  return true;
+}
+
+/****************************************************************************/
+
+bool ComputeFrenkel::tag_is_already_in_occupancy_list(tagint tag, int site)
+{
+
+  for (int i = 0; (i < MAX_OCCUPANTS) && (occupant_tag[site][i] > 0); i++)
+    if (occupant_tag[site][i] == tag) return true;
+  return false;
+}
+
+/****************************************************************************/
+
+int ComputeFrenkel::next_free_occupant_tag_index(int s, int linenum)
+{
+  // Returns the index of the next available occupant tag for site s
+  int i;
+  for (i = 0; i < MAX_OCCUPANTS && occupant_tag[s][i] > 0;
+       i++);    // that is, just increment i until we reach the next available index
+  if (i >= MAX_OCCUPANTS)
+    error->one(__FILE__, linenum, Error::NOLASTLINE,
+               "Greater than {} atoms near a site; incorrect lattice, perhaps?", MAX_OCCUPANTS);
+  return i;
+}
+
+/****************************************************************************/
+
+void ComputeFrenkel::rescale_lattice_sites()
+{
+  if (!rescale) return;
+
+  double xprd0, yprd0, zprd0;
+  xprd0 = (old_boxhi[0] - old_boxlo[0]);
+  yprd0 = (old_boxhi[1] - old_boxlo[1]);
+  zprd0 = (old_boxhi[2] - old_boxlo[2]);
+
+  double xcontract, ycontract, zcontract;
+  xcontract = domain->xprd / xprd0;
+  ycontract = domain->yprd / yprd0;
+  zcontract = domain->zprd / zprd0;
+
+  for (int k = 0; k < nlatsites; k++) {
+    latsites[k][0] = (latsites0[k][0] - old_boxlo[0]) * xcontract + domain->boxlo[0];
+    latsites[k][1] = (latsites0[k][1] - old_boxlo[1]) * ycontract + domain->boxlo[1];
+    latsites[k][2] = (latsites0[k][2] - old_boxlo[2]) * zcontract + domain->boxlo[2];
+  }
+
+  // The reference sites and thus their nearest neighbor distance have changed
+  // with the box, so the connection distances derived from it must follow.
+  const double scale = (domain->dimension == 2) ? sqrt(xcontract * ycontract)
+                                                : cbrt(xcontract * ycontract * zcontract);
+  update_cutoffs(scale);
+}
+
+/****************************************************************************/
+
+template <typename TYPE>
+void ComputeFrenkel::reallocate_array(TYPE **&array, int x1, int y1, int x2, int y2)
+{
+  // Reallocates array[x1][y1] to array[x2][y2].  Both x2 and y2 can differ
+  // from x1 and y1.  Note that if y1 == y2, you should use memory->grow.
+  TYPE **arr2 = array;    // Now we just need a dee2
+  memory->create(array, x2, y2, "ComputeFrenkel:reallocate2");
+  for (int i = 0; i < x2; i++)
+    for (int j = 0; j < y2; j++)
+      if (i < x1 && j < y1)
+        array[i][j] = arr2[i][j];
+      else
+        array[i][j] = TYPE();
+  memory->destroy(arr2);
+}
+
+/****************************************************************************/
+
+template <typename TYPE>
+void ComputeFrenkel::reallocate_array(TYPE ***&array, int x1, int y1, int z1, int x2, int y2,
+                                      int z2)
+{
+
+  // Reallocates array[x1][y1][z1] to array[x2][y2][z2].  x2, y2, and z2 can
+  // differ from x1, y1, and z1.  Note that if y1 == y2 and z1 == z2, you
+  // should use memory->grow.
+  TYPE ***arr2 = array;    // Now we just need a dee2
+  memory->create(array, x2, y2, z2, "ComputeFrenkel:reallocate3");
+  for (int i = 0; i < x2; i++)
+    for (int j = 0; j < y2; j++)
+      for (int k = 0; k < z2; k++)
+        if (i < x1 && j < y1 && k < z1)
+          array[i][j][k] = arr2[i][j][k];
+        else
+          array[i][j][k] = TYPE();
+  memory->destroy(arr2);
+}
+
+/****************************************************************************/
+
+int ComputeFrenkel::process_neighbor(int x, int y, int z)
+{
+  // Returns the rank of the process with relative coordinates (x,y,z).
+  // This process is (0,0,0).
+  int rank = MPI_PROC_NULL;
+  if (x == 0 && y == 0 && z == 0) return comm->me;
+
+  int a = comm->myloc[0], b = comm->myloc[1], c = comm->myloc[2];
+  if (domain->xperiodic) a = (a + comm->procgrid[0] + x) % comm->procgrid[0];
+  if (domain->yperiodic) b = (b + comm->procgrid[1] + y) % comm->procgrid[1];
+  if (domain->zperiodic) c = (c + comm->procgrid[2] + z) % comm->procgrid[2];
+  if (a < 0 || b < 0 || c < 0) {
+    rank = MPI_PROC_NULL;
+    error->warning(FLERR, "Domain is inconsistent (got MPI_PROC_NULL next door)");
+  } else
+    rank = comm->grid2proc[a][b][c];
+  return rank;
+}
+
+/****************************************************************************/
+
+double ComputeFrenkel::memory_usage()
+{
+  double nbytes = 0.0;
+  if (nlatsites == 0) return nbytes;
+  nbytes += (atom->nmax) * sizeof(mindist[0]);
+  nbytes += nlatsites * sizeof(site_mindist[0]);
+  nbytes += (nlatsites + nlatghosts) * sizeof(noccupants[0]);
+  nbytes += nlatsites * MAX_OCCUPANTS * sizeof(occupant_tag[0][0]);
+  nbytes += nnormal * 3 * sizeof(normal[0][0]);
+  nbytes += (nlatsites + nlatghosts) * 3 * sizeof(latsites[0][0]);
+  nbytes += (nlatsites + nlatghosts) * sizeof(site_tag[0]);
+  nbytes += (double) nlatbins[0] * nlatbins[1] * nlatbins[2] * nlatbins[3] * sizeof(latbins[0][0][0][0]);
+  nbytes += (nlatsites + nlatghosts) * (nlist.empty() ? 0 : nlist[0].size()) * sizeof(tagint);
+  nbytes += nlatsites * sizeof(tagint);        // clusterID
+  nbytes += 2.0 * noccupied * sizeof(int);       // cluster_size, cluster_nsites
+  nbytes += 3.0 * noccupied * sizeof(double);    // cluster_center
+  nbytes += noccupied * sizeof(tagint);        // occupied_cluster_ID;
+  return nbytes;
+}
diff --git a/src/EXTRA-COMPUTE/compute_frenkel.h b/src/EXTRA-COMPUTE/compute_frenkel.h
new file mode 100644
index 00000000000..5ffcada0bb9
--- /dev/null
+++ b/src/EXTRA-COMPUTE/compute_frenkel.h
@@ -0,0 +1,129 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef COMPUTE_CLASS
+
+// clang-format off
+ComputeStyle(frenkel,ComputeFrenkel)
+// clang-format on
+
+#else
+
+#ifndef LMP_COMPUTE_FRENKEL_H
+#define LMP_COMPUTE_FRENKEL_H
+
+#include "compute.h"
+
+#include <functional>
+#include <unordered_map>
+
+namespace LAMMPS_NS {
+
+class ComputeFrenkel : public Compute {
+ public:
+  ComputeFrenkel(class LAMMPS *, int, char **);
+  ~ComputeFrenkel() override;
+
+  void init() override;
+  int pack_reverse_comm(int, int, double *) override;
+  void unpack_reverse_comm(int, int *, double *) override;
+
+  void compute_vector() override;
+  void compute_array() override;
+  void compute_peratom() override;
+  void compute_local() override;
+  int compute_image(int *&, double **&) override;
+  double memory_usage() override;
+
+ private:
+  // graphics-object output for "dump image ... compute <ID> ...":
+  // one sphere per defect cluster (vacancy or interstitial)
+  int *image_objvec;
+  double **image_objarray;
+  int image_nmax;
+
+  class Region *region;
+  std::string idregion;
+  std::string sitefile;
+  bool rescale;
+
+  double *mindist;
+  double *site_mindist;
+  int *noccupants;
+  tagint **occupant_tag;
+  int nnormal;
+  double **normal;
+  double dr_vac, dr_int;      // cluster connection distances in units of dnn
+  double dnn;                 // nearest neighbor distance of the reference lattice
+  double cut_vac, cut_int;    // the same connection distances in distance units
+  double cutoff, binwidth;    // derived search and binning cutoff
+  int nlatsites, nlatghosts;
+  bigint nlatsites_all;    // total number of reference sites on all processes
+  int warn_vacancies;      // 1 while the plausibility check is still pending
+  double **latsites;
+  double **latsites0;
+  tagint *site_tag;
+  tagint first_local_tag;
+  int nlatbins[4];
+  int ****latbins;
+  std::vector<std::vector<tagint>> nlist;         // per-site neighbor lists
+  std::unordered_map<tagint, int> ghost_index;    // ghost site tag -> local ghost index
+  std::vector<int> ghost_procs;                   // ranks of the adjacent subdomains
+  std::vector<int> ghost_send_counts;             // owned sites mirrored onto ghost_procs[i]
+  std::vector<int> ghost_recv_counts;             // ghosts held from ghost_procs[i] (this pass)
+  tagint *clusterID;                              // Per-site vector
+  std::vector<int> cluster_size;                  // Negative => vacancy; positive => interstitial
+  std::vector<int> cluster_nsites;                // Number of sites involved in cluster
+  double **cluster_center;                        // Geometric center of cluster in x,y,z
+  int noccupied;
+  tagint *occupied_cluster_ID;          // Per-cluster vector, length noccupied
+  double old_boxlo[3], old_boxhi[3];    // box the reference sites were created for
+  double bin_boxlo[3], bin_boxhi[3];    // box the site bins were built for
+
+  bigint invoked_find_defects;
+  bigint invoked_find_clusters;
+  bigint invoked_construct_WS_cell;
+
+  double nearest_neighbor_distance();
+  void update_cutoffs(double);
+  void create_lattice_sites();
+  void put_sites_in_bins();
+  int site_tag2index(tagint);
+  void build_ghost_procs();
+  void exchange_lattice_ghosts();
+  int push_ghost_labels_to_owners();
+  void exchange_one(const std::function<void *(int)> &, const std::function<void *(int)> &,
+                    const std::vector<int> &, const std::vector<int> &, const std::vector<int> &,
+                    int, MPI_Datatype, int);
+  void construct_WS_cell();
+  bool inside_WS_cell(int, int);
+  void find_defects();
+  void find_clusters();
+  void find_occupied_clusters();
+  int clusterID2occupied_index(tagint);
+  bool center_in_subdomain(const double *) const;
+  void find_closest_bin(double *, int &, int &, int &);
+  void bin_pbc(int &, int &, int &);
+  bool tag_is_already_in_occupancy_list(tagint, int);
+  int next_free_occupant_tag_index(int, int);
+  template <typename TYPE> void reallocate_array(TYPE **&, int, int, int, int);
+  template <typename TYPE> void reallocate_array(TYPE ***&, int, int, int, int, int, int);
+  void construct_site_nlists();
+  void rescale_lattice_sites();
+
+  int process_neighbor(int, int, int);
+};    // end class ComputeFrenkel
+}    // namespace LAMMPS_NS
+
+#endif
+#endif
diff --git a/src/EXTRA-COMPUTE/compute_hexorder_atom.cpp b/src/EXTRA-COMPUTE/compute_hexorder_atom.cpp
index 3defa2a680a..53604c47770 100644
--- a/src/EXTRA-COMPUTE/compute_hexorder_atom.cpp
+++ b/src/EXTRA-COMPUTE/compute_hexorder_atom.cpp
@@ -97,6 +97,8 @@ ComputeHexOrderAtom::ComputeHexOrderAtom(LAMMPS *lmp, int narg, char **arg) :
 
 ComputeHexOrderAtom::~ComputeHexOrderAtom()
 {
+  if (copymode) return;
+
   memory->destroy(qnarray);
   memory->destroy(distsq);
   memory->destroy(nearest);
@@ -200,9 +202,10 @@ void ComputeHexOrderAtom::compute_peratom()
         }
       }
 
-      // if not nnn neighbors, order parameter = 0;
+      // if not nnn neighbors (or no neighbor at all with nnn = NULL),
+      // order parameter = 0;
 
-      if (ncount < nnn) {
+      if ((ncount < nnn) || (ncount == 0)) {
         qn[0] = qn[1] = 0.0;
         continue;
       }
@@ -228,8 +231,8 @@ void ComputeHexOrderAtom::compute_peratom()
         usum += u;
         vsum += v;
       }
-      qn[0] = usum/nnn;
-      qn[1] = vsum/nnn;
+      qn[0] = usum/ncount;
+      qn[1] = vsum/ncount;
     } else qn[0] = qn[1] = 0.0;
   }
 }
diff --git a/src/EXTRA-DUMP/dump_extxyz.cpp b/src/EXTRA-DUMP/dump_extxyz.cpp
index 26046a6fc80..1ade479a73d 100644
--- a/src/EXTRA-DUMP/dump_extxyz.cpp
+++ b/src/EXTRA-DUMP/dump_extxyz.cpp
@@ -83,12 +83,28 @@ void DumpExtXYZ::update_properties()
 
   // The output printf-style format
   delete[] format;
+  std::string lineformat;
   if (format_line_user)
-    format = utils::strdup(fmt::format("{}\n", format_line_user));
+    lineformat = fmt::format("{}\n", format_line_user);
   else {
-    format = utils::strdup(fmt::format("%s %g %g %g{}{}{}\n", (with_vel ? " %g %g %g" : ""),
-                                       (with_forces ? " %g %g %g" : ""), (with_mass ? " %g" : "")));
+    lineformat = fmt::format("%s %g %g %g{}{}{}\n", (with_vel ? " %g %g %g" : ""),
+                             (with_forces ? " %g %g %g" : ""), (with_mass ? " %g" : ""));
   }
+
+  // the line format may come from the user, so it has to be checked against
+  // the values it is used with: the element name and a variable number of
+  // coordinates, velocities, forces, and the mass
+
+  std::vector<utils::FmtArg> expect = {utils::FmtArg::STRING, utils::FmtArg::FLOAT,
+                                       utils::FmtArg::FLOAT, utils::FmtArg::FLOAT};
+  if (with_vel) expect.insert(expect.end(), 3, utils::FmtArg::FLOAT);
+  if (with_forces) expect.insert(expect.end(), 3, utils::FmtArg::FLOAT);
+  if (with_mass) expect.push_back(utils::FmtArg::FLOAT);
+
+  auto errmsg = utils::check_format(lineformat, expect);
+  if (!errmsg.empty())
+    error->all(FLERR, Error::NOLASTLINE, "Invalid dump {} format line: {}", id, errmsg);
+  format = utils::strdup(lineformat);
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/EXTRA-FIX/fix_addtorque_group.cpp b/src/EXTRA-FIX/fix_addtorque_group.cpp
index 0ad1e6a2d06..1583da6988e 100644
--- a/src/EXTRA-FIX/fix_addtorque_group.cpp
+++ b/src/EXTRA-FIX/fix_addtorque_group.cpp
@@ -89,6 +89,8 @@ FixAddTorqueGroup::FixAddTorqueGroup(LAMMPS *lmp, int narg, char **arg) :
 
 FixAddTorqueGroup::~FixAddTorqueGroup()
 {
+  if (copymode) return;
+
   delete [] xstr;
   delete [] ystr;
   delete [] zstr;
diff --git a/src/EXTRA-FIX/fix_addtorque_group.h b/src/EXTRA-FIX/fix_addtorque_group.h
index 0c7a7302c76..caae007f627 100644
--- a/src/EXTRA-FIX/fix_addtorque_group.h
+++ b/src/EXTRA-FIX/fix_addtorque_group.h
@@ -39,7 +39,7 @@ class FixAddTorqueGroup : public Fix {
   double compute_scalar() override;
   double compute_vector(int) override;
 
- private:
+ protected:
   double xvalue, yvalue, zvalue;
   int varflag;
   char *xstr, *ystr, *zstr;
diff --git a/src/EXTRA-FIX/fix_baoab.cpp b/src/EXTRA-FIX/fix_baoab.cpp
index 53e6dc07e53..14bc0097b6b 100644
--- a/src/EXTRA-FIX/fix_baoab.cpp
+++ b/src/EXTRA-FIX/fix_baoab.cpp
@@ -94,6 +94,8 @@ FixBAOAB::FixBAOAB(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg), ran
 
 FixBAOAB::~FixBAOAB()
 {
+  if (copymode) return;
+
   delete random;
 }
 
diff --git a/src/EXTRA-FIX/fix_baoab.h b/src/EXTRA-FIX/fix_baoab.h
index 24ac21aec76..8dbf3b7e9ca 100644
--- a/src/EXTRA-FIX/fix_baoab.h
+++ b/src/EXTRA-FIX/fix_baoab.h
@@ -37,7 +37,7 @@ class FixBAOAB : public Fix {
   void restart(char *) override;
   double compute_scalar() override;
 
- private:
+ protected:
   double t_start, t_stop;    // temperature ramp endpoints
   double t_target;           // current target temperature
   double gamma;              // friction coefficient = 1/damp
diff --git a/src/EXTRA-FIX/fix_gjf.cpp b/src/EXTRA-FIX/fix_gjf.cpp
index d4af8cffb1c..d57267ce818 100644
--- a/src/EXTRA-FIX/fix_gjf.cpp
+++ b/src/EXTRA-FIX/fix_gjf.cpp
@@ -38,7 +38,6 @@ using namespace LAMMPS_NS;
 using namespace FixConst;
 
 enum { NOBIAS, BIAS };
-enum { CONSTANT, EQUAL, ATOM };
 
 // size of the Marsaglia RNG state vector (see RanMars::get_state())
 static constexpr int PRNGSIZE = 98 + 2 + 3;
diff --git a/src/EXTRA-FIX/fix_gjf.h b/src/EXTRA-FIX/fix_gjf.h
index 46f256894b0..bbadf2e19bc 100644
--- a/src/EXTRA-FIX/fix_gjf.h
+++ b/src/EXTRA-FIX/fix_gjf.h
@@ -50,6 +50,8 @@ class FixGJF : public Fix {
   void restart(char *) override;
 
  protected:
+  enum { CONSTANT, EQUAL, ATOM };    // values of tstyle
+
   int osflag, tbiasflag, GJmethod, maxatom, lv_allocated;
   double t_start, t_stop, t_period, t_target, tsqrt;
   double gjfc1, gjfc2, gjfc3;
diff --git a/src/EXTRA-FIX/fix_numdiff.cpp b/src/EXTRA-FIX/fix_numdiff.cpp
index fbebe159e61..acd7e222e24 100644
--- a/src/EXTRA-FIX/fix_numdiff.cpp
+++ b/src/EXTRA-FIX/fix_numdiff.cpp
@@ -19,6 +19,7 @@
 
 #include "angle.h"
 #include "atom.h"
+#include "atom_masks.h"
 #include "bond.h"
 #include "compute.h"
 #include "dihedral.h"
@@ -191,6 +192,8 @@ void FixNumDiff::calculate_forces()
 
   // store copy of current forces for owned and ghost atoms
 
+  atom->sync_host_arrays(X_MASK | F_MASK);
+
   double **x = atom->x;
   double **f = atom->f;
   int nlocal = atom->nlocal;
@@ -245,8 +248,12 @@ void FixNumDiff::calculate_forces()
 
   // restore original forces for owned and ghost atoms
 
+  atom->sync_host_arrays(F_MASK);
+
   for (i = 0; i < nall; i++)
     for (j = 0; j < 3; j++) { f[i][j] = temp_f[i][j]; }
+
+  atom->modified_host_arrays(F_MASK);
 }
 
 /* ----------------------------------------------------------------------
@@ -257,6 +264,12 @@ void FixNumDiff::displace_atoms(int ilocal, int idim, int magnitude)
 {
   if (ilocal < 0) return;
 
+  // the displacement goes into the plain coordinate array, and the energy
+  // evaluation that follows works from the KOKKOS copies, so bring the host
+  // side up to date first and hand the write over afterwards
+
+  atom->sync_host_arrays(X_MASK);
+
   double **x = atom->x;
   int *sametag = atom->sametag;
   int j = ilocal;
@@ -266,6 +279,8 @@ void FixNumDiff::displace_atoms(int ilocal, int idim, int magnitude)
     j = sametag[j];
     x[j][idim] += delta * magnitude;
   }
+
+  atom->modified_host_arrays(X_MASK);
 }
 
 /* ----------------------------------------------------------------------
@@ -276,6 +291,8 @@ void FixNumDiff::restore_atoms(int ilocal, int idim)
 {
   if (ilocal < 0) return;
 
+  atom->sync_host_arrays(X_MASK);
+
   double **x = atom->x;
   int *sametag = atom->sametag;
   int j = ilocal;
@@ -285,6 +302,8 @@ void FixNumDiff::restore_atoms(int ilocal, int idim)
     j = sametag[j];
     x[j][idim] = temp_x[j][idim];
   }
+
+  atom->modified_host_arrays(X_MASK);
 }
 
 /* ----------------------------------------------------------------------
@@ -294,7 +313,12 @@ void FixNumDiff::restore_atoms(int ilocal, int idim)
 
 double FixNumDiff::update_energy()
 {
+  // the forces are cleared through the plain array and accumulated again by
+  // the force computations, which work from the KOKKOS copies
+
+  atom->sync_host_arrays(F_MASK);
   force_clear(atom->f);
+  atom->modified_host_arrays(F_MASK);
 
   // flag that we only need to compute the global energy
   int eflag = ENERGY_GLOBAL | ENERGY_ONLY;
diff --git a/src/EXTRA-FIX/fix_numdiff_virial.cpp b/src/EXTRA-FIX/fix_numdiff_virial.cpp
index beff4b616d2..e6b8ba14ef4 100644
--- a/src/EXTRA-FIX/fix_numdiff_virial.cpp
+++ b/src/EXTRA-FIX/fix_numdiff_virial.cpp
@@ -19,6 +19,7 @@
 
 #include "angle.h"
 #include "atom.h"
+#include "atom_masks.h"
 #include "bond.h"
 #include "compute.h"
 #include "dihedral.h"
@@ -201,6 +202,8 @@ void FixNumDiffVirial::calculate_virial()
 
   // store copy of current forces for owned and ghost atoms
 
+  atom->sync_host_arrays(X_MASK | F_MASK);
+
   double **x = atom->x;
   double **f = atom->f;
   int nall = atom->nlocal + atom->nghost;
@@ -237,8 +240,12 @@ void FixNumDiffVirial::calculate_virial()
 
   // restore original forces for owned and ghost atoms
 
+  atom->sync_host_arrays(F_MASK);
+
   for (int i = 0; i < nall; i++)
     for (int k = 0; k < 3; k++) f[i][k] = temp_f[i][k];
+
+  atom->modified_host_arrays(F_MASK);
 }
 
 /* ----------------------------------------------------------------------
@@ -247,11 +254,19 @@ void FixNumDiffVirial::calculate_virial()
 
 void FixNumDiffVirial::displace_atoms(int nall, int idir, double magnitude)
 {
+  // the strain goes into the plain coordinate array, and the energy evaluation
+  // that follows works from the KOKKOS copies, so bring the host side up to
+  // date first and hand the write over afterwards
+
+  atom->sync_host_arrays(X_MASK);
+
   double **x = atom->x;
   int k = dirlist[idir][0];
   int l = dirlist[idir][1];
   for (int i = 0; i < nall; i++)
     x[i][k] = temp_x[i][k] + delta * magnitude * (temp_x[i][l] - fixedpoint[l]);
+
+  atom->modified_host_arrays(X_MASK);
 }
 
 /* ----------------------------------------------------------------------
@@ -260,9 +275,13 @@ void FixNumDiffVirial::displace_atoms(int nall, int idir, double magnitude)
 
 void FixNumDiffVirial::restore_atoms(int nall, int idir)
 {
+  atom->sync_host_arrays(X_MASK);
+
   double **x = atom->x;
   int k = dirlist[idir][0];
   for (int i = 0; i < nall; i++) { x[i][k] = temp_x[i][k]; }
+
+  atom->modified_host_arrays(X_MASK);
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/EXTRA-FIX/fix_spring_rg.h b/src/EXTRA-FIX/fix_spring_rg.h
index 5b7e919b151..35674eeda46 100644
--- a/src/EXTRA-FIX/fix_spring_rg.h
+++ b/src/EXTRA-FIX/fix_spring_rg.h
@@ -36,7 +36,7 @@ class FixSpringRG : public Fix {
   void restart(char *) override;
   double compute_scalar() override;
 
- private:
+ protected:
   int ilevel_respa, rg0_flag;
   double rg0, k, masstotal;
 };
diff --git a/src/EXTRA-FIX/fix_temp_csld.cpp b/src/EXTRA-FIX/fix_temp_csld.cpp
index 066334d3545..41c2115e2e4 100644
--- a/src/EXTRA-FIX/fix_temp_csld.cpp
+++ b/src/EXTRA-FIX/fix_temp_csld.cpp
@@ -96,6 +96,8 @@ FixTempCSLD::FixTempCSLD(LAMMPS *lmp, int narg, char **arg) :
 
 FixTempCSLD::~FixTempCSLD()
 {
+  if (copymode) return;
+
   delete[] tstr;
 
   // delete temperature if fix created it
diff --git a/src/EXTRA-FIX/fix_temp_csld.h b/src/EXTRA-FIX/fix_temp_csld.h
index c97ba24c0cf..b735521bbbc 100644
--- a/src/EXTRA-FIX/fix_temp_csld.h
+++ b/src/EXTRA-FIX/fix_temp_csld.h
@@ -39,7 +39,7 @@ class FixTempCSLD : public Fix {
   void *extract(const char *, int &) override;
   double memory_usage() override;
 
- private:
+ protected:
   double t_start, t_stop, t_period, t_target;
   double **vhold;
   double energy;
diff --git a/src/EXTRA-FIX/fix_temp_csvr.cpp b/src/EXTRA-FIX/fix_temp_csvr.cpp
index 37d97eb8244..e5c931d9b7b 100644
--- a/src/EXTRA-FIX/fix_temp_csvr.cpp
+++ b/src/EXTRA-FIX/fix_temp_csvr.cpp
@@ -94,6 +94,8 @@ FixTempCSVR::FixTempCSVR(LAMMPS *lmp, int narg, char **arg) :
 
 FixTempCSVR::~FixTempCSVR()
 {
+  if (copymode) return;
+
   delete[] tstr;
 
   // delete temperature if fix created it
diff --git a/src/EXTRA-FIX/fix_temp_csvr.h b/src/EXTRA-FIX/fix_temp_csvr.h
index 1bfe21ea5cc..43729f78b5c 100644
--- a/src/EXTRA-FIX/fix_temp_csvr.h
+++ b/src/EXTRA-FIX/fix_temp_csvr.h
@@ -38,7 +38,7 @@ class FixTempCSVR : public Fix {
   void restart(char *buf) override;
   void *extract(const char *, int &) override;
 
- private:
+ protected:
   double t_start, t_stop, t_period, t_target;
   double energy;
   int nmax, which;
@@ -51,7 +51,7 @@ class FixTempCSVR : public Fix {
 
   class RanMars *random;
 
- private:
+ protected:
   double resamplekin(double, double);
   double sumnoises(int);
   double gamdev(int);
diff --git a/src/EXTRA-FIX/fix_ti_spring.cpp b/src/EXTRA-FIX/fix_ti_spring.cpp
index a20d7c650da..7cbc4f76f17 100644
--- a/src/EXTRA-FIX/fix_ti_spring.cpp
+++ b/src/EXTRA-FIX/fix_ti_spring.cpp
@@ -118,6 +118,8 @@ FixTISpring::FixTISpring(LAMMPS *lmp, int narg, char **arg) :
 
 FixTISpring::~FixTISpring()
 {
+  if (copymode) return;
+
   // unregister callbacks to this fix from Atom class
   atom->delete_callback(id,Atom::GROW);
   atom->delete_callback(id,Atom::RESTART);
diff --git a/src/EXTRA-FIX/fix_ti_spring.h b/src/EXTRA-FIX/fix_ti_spring.h
index 502fa1dca1f..e12c7132918 100644
--- a/src/EXTRA-FIX/fix_ti_spring.h
+++ b/src/EXTRA-FIX/fix_ti_spring.h
@@ -56,7 +56,7 @@ class FixTISpring : public Fix {
   int size_restart(int) override;
   int maxsize_restart() override;
 
- private:
+ protected:
   double switch_func(double);     // Switching function.
   double dswitch_func(double);    // Switching function derivative.
 
diff --git a/src/EXTRA-MOLECULE/dihedral_table_cut.cpp b/src/EXTRA-MOLECULE/dihedral_table_cut.cpp
index 89a0e7f136b..95c834d99f0 100644
--- a/src/EXTRA-MOLECULE/dihedral_table_cut.cpp
+++ b/src/EXTRA-MOLECULE/dihedral_table_cut.cpp
@@ -139,6 +139,8 @@ DihedralTableCut::DihedralTableCut(LAMMPS *lmp) : DihedralTable(lmp)
 
 DihedralTableCut::~DihedralTableCut()
 {
+  if (copymode) return;
+
   memory->destroy(aat_k);
   memory->destroy(aat_theta0_1);
   memory->destroy(aat_theta0_2);
diff --git a/src/EXTRA-PAIR/pair_born_coul_dsf.cpp b/src/EXTRA-PAIR/pair_born_coul_dsf.cpp
index 3fdde600d21..3a500ac0313 100644
--- a/src/EXTRA-PAIR/pair_born_coul_dsf.cpp
+++ b/src/EXTRA-PAIR/pair_born_coul_dsf.cpp
@@ -50,6 +50,8 @@ PairBornCoulDSF::PairBornCoulDSF(LAMMPS *lmp) :
 
 PairBornCoulDSF::~PairBornCoulDSF()
 {
+  if (copymode) return;
+
   if (allocated) {
     memory->destroy(setflag);
     memory->destroy(cutsq);
diff --git a/src/EXTRA-PAIR/pair_born_coul_dsf.h b/src/EXTRA-PAIR/pair_born_coul_dsf.h
index 1215ae011e6..ad8e7eff3e1 100644
--- a/src/EXTRA-PAIR/pair_born_coul_dsf.h
+++ b/src/EXTRA-PAIR/pair_born_coul_dsf.h
@@ -49,7 +49,7 @@ class PairBornCoulDSF : public Pair {
   double **rhoinv, **born1, **born2, **born3, **offset;
   double f_shift, e_shift;
 
-  void allocate();
+  virtual void allocate();
 };
 
 }    // namespace LAMMPS_NS
diff --git a/src/EXTRA-PAIR/pair_lj_expand_sphere.cpp b/src/EXTRA-PAIR/pair_lj_expand_sphere.cpp
index 7412ed93b2c..568e17cf34a 100644
--- a/src/EXTRA-PAIR/pair_lj_expand_sphere.cpp
+++ b/src/EXTRA-PAIR/pair_lj_expand_sphere.cpp
@@ -40,6 +40,8 @@ PairLJExpandSphere::PairLJExpandSphere(LAMMPS *lmp) :
 
 PairLJExpandSphere::~PairLJExpandSphere()
 {
+  if (copymode) return;
+
   if (allocated) {
     memory->destroy(setflag);
     memory->destroy(cutsq);
diff --git a/src/EXTRA-PAIR/pair_lj_relres.cpp b/src/EXTRA-PAIR/pair_lj_relres.cpp
index 1b92dcb135a..cdcbb443671 100644
--- a/src/EXTRA-PAIR/pair_lj_relres.cpp
+++ b/src/EXTRA-PAIR/pair_lj_relres.cpp
@@ -67,6 +67,8 @@ PairLJRelRes::PairLJRelRes(LAMMPS *lmp) :
 
 PairLJRelRes::~PairLJRelRes()
 {
+  if (copymode) return;
+
   if (allocated) {
     memory->destroy(setflag);
     memory->destroy(cutsq);
diff --git a/src/EXTRA-PAIR/pair_lj_relres.h b/src/EXTRA-PAIR/pair_lj_relres.h
index 572e42b0327..3bb6a708153 100644
--- a/src/EXTRA-PAIR/pair_lj_relres.h
+++ b/src/EXTRA-PAIR/pair_lj_relres.h
@@ -51,7 +51,7 @@ class PairLJRelRes : public Pair {
   double **ljswf0, **ljswf1, **ljswf2, **ljswf3, **ljswf4;
   double **offset, **offsetsp, **offsetsm;
 
-  void allocate();
+  virtual void allocate();
 };
 
 }    // namespace LAMMPS_NS
diff --git a/src/EXTRA-PAIR/pair_lj_smooth_linear.cpp b/src/EXTRA-PAIR/pair_lj_smooth_linear.cpp
index cb86a702a7f..3ab64654656 100644
--- a/src/EXTRA-PAIR/pair_lj_smooth_linear.cpp
+++ b/src/EXTRA-PAIR/pair_lj_smooth_linear.cpp
@@ -43,6 +43,8 @@ PairLJSmoothLinear::PairLJSmoothLinear(LAMMPS *lmp) :
 
 PairLJSmoothLinear::~PairLJSmoothLinear()
 {
+  if (copymode) return;
+
   if (allocated) {
     memory->destroy(setflag);
     memory->destroy(cutsq);
@@ -128,6 +130,7 @@ void PairLJSmoothLinear::compute(int eflag, int vflag)
           evdwl = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]);
           evdwl = evdwl - ljcut[itype][jtype]
                           + (r-cut[itype][jtype])*dljcut[itype][jtype];
+          evdwl *= factor_lj;
         }
 
         if (evflag) ev_tally(i,j,nlocal,newton_pair,
diff --git a/src/EXTRA-PAIR/pair_lj_smooth_linear.h b/src/EXTRA-PAIR/pair_lj_smooth_linear.h
index c34c857b5af..35527b01631 100644
--- a/src/EXTRA-PAIR/pair_lj_smooth_linear.h
+++ b/src/EXTRA-PAIR/pair_lj_smooth_linear.h
@@ -49,7 +49,7 @@ class PairLJSmoothLinear : public Pair {
   double **ljcut, **dljcut;
   double **lj1, **lj2, **lj3, **lj4;
 
-  void allocate();
+  virtual void allocate();
 };
 
 }    // namespace LAMMPS_NS
diff --git a/src/FEP/pair_coul_cut_soft.cpp b/src/FEP/pair_coul_cut_soft.cpp
index da90fb0eaf7..78758f55423 100644
--- a/src/FEP/pair_coul_cut_soft.cpp
+++ b/src/FEP/pair_coul_cut_soft.cpp
@@ -43,6 +43,8 @@ PairCoulCutSoft::PairCoulCutSoft(LAMMPS *lmp) :
 
 PairCoulCutSoft::~PairCoulCutSoft()
 {
+  if (copymode) return;
+
   if (allocated) {
     memory->destroy(setflag);
     memory->destroy(cutsq);
diff --git a/src/FEP/pair_coul_cut_soft.h b/src/FEP/pair_coul_cut_soft.h
index 1454e70d615..0727a01e6bf 100644
--- a/src/FEP/pair_coul_cut_soft.h
+++ b/src/FEP/pair_coul_cut_soft.h
@@ -49,7 +49,7 @@ class PairCoulCutSoft : public Pair {
   double nlambda, alphac;
   double **lam1, **lam2;
 
-  void allocate();
+  virtual void allocate();
 };
 
 }    // namespace LAMMPS_NS
diff --git a/src/FEP/pair_coul_long_soft.cpp b/src/FEP/pair_coul_long_soft.cpp
index f5a25fe432c..f5b1ffe4e76 100644
--- a/src/FEP/pair_coul_long_soft.cpp
+++ b/src/FEP/pair_coul_long_soft.cpp
@@ -48,6 +48,8 @@ PairCoulLongSoft::PairCoulLongSoft(LAMMPS *lmp) :
 
 PairCoulLongSoft::~PairCoulLongSoft()
 {
+  if (copymode) return;
+
   if (allocated) {
     memory->destroy(setflag);
     memory->destroy(cutsq);
diff --git a/src/FEP/pair_coul_long_soft.h b/src/FEP/pair_coul_long_soft.h
index e81bfa1fcec..c1d7df2c0fd 100644
--- a/src/FEP/pair_coul_long_soft.h
+++ b/src/FEP/pair_coul_long_soft.h
@@ -49,7 +49,7 @@ class PairCoulLongSoft : public Pair {
   double qdist;    // TIP4P distance O to negative charge (compatibility of cutoffs)
   double g_ewald;
 
-  void allocate();
+  virtual void allocate();
 };
 
 }    // namespace LAMMPS_NS
diff --git a/src/FEP/pair_lj_charmm_coul_long_soft.cpp b/src/FEP/pair_lj_charmm_coul_long_soft.cpp
index 1d6d40108ba..4abdb00b5bd 100644
--- a/src/FEP/pair_lj_charmm_coul_long_soft.cpp
+++ b/src/FEP/pair_lj_charmm_coul_long_soft.cpp
@@ -55,6 +55,8 @@ PairLJCharmmCoulLongSoft::PairLJCharmmCoulLongSoft(LAMMPS *lmp) :
 
 PairLJCharmmCoulLongSoft::~PairLJCharmmCoulLongSoft()
 {
+  if (copymode) return;
+
   if (allocated) {
     memory->destroy(setflag);
     memory->destroy(cutsq);
diff --git a/src/FEP/pair_lj_charmm_coul_long_soft.h b/src/FEP/pair_lj_charmm_coul_long_soft.h
index 90424d4b2d3..1e5cfaa0a51 100644
--- a/src/FEP/pair_lj_charmm_coul_long_soft.h
+++ b/src/FEP/pair_lj_charmm_coul_long_soft.h
@@ -61,7 +61,7 @@ class PairLJCharmmCoulLongSoft : public Pair {
   double *cut_respa;
   double g_ewald;
 
-  void allocate();
+  virtual void allocate();
 };
 
 }    // namespace LAMMPS_NS
diff --git a/src/FEP/pair_lj_cut_coul_cut_soft.cpp b/src/FEP/pair_lj_cut_coul_cut_soft.cpp
index d277831cfb8..ca1c75cc8e9 100644
--- a/src/FEP/pair_lj_cut_coul_cut_soft.cpp
+++ b/src/FEP/pair_lj_cut_coul_cut_soft.cpp
@@ -48,6 +48,8 @@ PairLJCutCoulCutSoft::PairLJCutCoulCutSoft(LAMMPS *lmp) :
 
 PairLJCutCoulCutSoft::~PairLJCutCoulCutSoft()
 {
+  if (copymode) return;
+
   if (allocated) {
     memory->destroy(setflag);
     memory->destroy(cutsq);
diff --git a/src/FEP/pair_lj_cut_coul_cut_soft.h b/src/FEP/pair_lj_cut_coul_cut_soft.h
index c04c018d811..d3e68bab37d 100644
--- a/src/FEP/pair_lj_cut_coul_cut_soft.h
+++ b/src/FEP/pair_lj_cut_coul_cut_soft.h
@@ -50,7 +50,7 @@ class PairLJCutCoulCutSoft : public Pair {
   double nlambda, alphalj, alphac;
   double **lj1, **lj2, **lj3, **lj4, **offset;
 
-  void allocate();
+  virtual void allocate();
 };
 
 }    // namespace LAMMPS_NS
diff --git a/src/FEP/pair_lj_cut_coul_long_soft.cpp b/src/FEP/pair_lj_cut_coul_long_soft.cpp
index 25a24ed73ea..9f20dc07d41 100644
--- a/src/FEP/pair_lj_cut_coul_long_soft.cpp
+++ b/src/FEP/pair_lj_cut_coul_long_soft.cpp
@@ -56,6 +56,8 @@ PairLJCutCoulLongSoft::PairLJCutCoulLongSoft(LAMMPS *lmp) :
 
 PairLJCutCoulLongSoft::~PairLJCutCoulLongSoft()
 {
+  if (copymode) return;
+
   if (allocated) {
     memory->destroy(setflag);
     memory->destroy(cutsq);
diff --git a/src/FEP/pair_lj_cut_coul_long_soft.h b/src/FEP/pair_lj_cut_coul_long_soft.h
index cc070e2ead9..b67239e786e 100644
--- a/src/FEP/pair_lj_cut_coul_long_soft.h
+++ b/src/FEP/pair_lj_cut_coul_long_soft.h
@@ -57,7 +57,7 @@ class PairLJCutCoulLongSoft : public Pair {
   double qdist;    // TIP4P distance O to negative charge (compatibility of cutoffs)
   double g_ewald;
 
-  void allocate();
+  virtual void allocate();
 };
 
 }    // namespace LAMMPS_NS
diff --git a/src/FEP/pair_lj_cut_soft.cpp b/src/FEP/pair_lj_cut_soft.cpp
index 2ba2d0b32f5..cb12c222bcf 100644
--- a/src/FEP/pair_lj_cut_soft.cpp
+++ b/src/FEP/pair_lj_cut_soft.cpp
@@ -52,6 +52,8 @@ PairLJCutSoft::PairLJCutSoft(LAMMPS *lmp) :
 
 PairLJCutSoft::~PairLJCutSoft()
 {
+  if (copymode) return;
+
   if (allocated) {
     memory->destroy(setflag);
     memory->destroy(cutsq);
diff --git a/src/FEP/pair_lj_cut_soft.h b/src/FEP/pair_lj_cut_soft.h
index b37774146e3..0f88795b416 100644
--- a/src/FEP/pair_lj_cut_soft.h
+++ b/src/FEP/pair_lj_cut_soft.h
@@ -54,7 +54,7 @@ class PairLJCutSoft : public Pair {
   double **lj1, **lj2, **lj3, **offset;
   double *cut_respa;
 
-  void allocate();
+  virtual void allocate();
 };
 
 }    // namespace LAMMPS_NS
diff --git a/src/FEP/pair_morse_soft.cpp b/src/FEP/pair_morse_soft.cpp
index 74d4ca305e4..7af96329bb0 100644
--- a/src/FEP/pair_morse_soft.cpp
+++ b/src/FEP/pair_morse_soft.cpp
@@ -36,6 +36,8 @@ using namespace MathSpecial;
 
 PairMorseSoft::~PairMorseSoft()
 {
+  if (copymode) return;
+
   if (allocated) memory->destroy(lambda);
 }
 
diff --git a/src/GRANSURF/fix_surface_local.cpp b/src/GRANSURF/fix_surface_local.cpp
index f7427fd378f..950d2d2cb08 100644
--- a/src/GRANSURF/fix_surface_local.cpp
+++ b/src/GRANSURF/fix_surface_local.cpp
@@ -763,7 +763,7 @@ void FixSurfaceLocal::pre_neighbor()
   MPI_Allreduce(&count2, &all2, 1, MPI_INT, MPI_SUM, world);
 
   if ((all1 || all2) && (comm->me == 0))
-    error->warning(FLERR, "Fix surface/local atom2connect vector mis-match: {} {}: {}\n", all1,
+    error->warning(FLERR, "Fix surface/local atom2connect vector mismatch: {} {}: {}\n", all1,
                    all2, update->ntimestep);
 }
 
diff --git a/src/GRANULAR/compute_contact_atom.h b/src/GRANULAR/compute_contact_atom.h
index f453ba41198..df00ff17c12 100644
--- a/src/GRANULAR/compute_contact_atom.h
+++ b/src/GRANULAR/compute_contact_atom.h
@@ -35,7 +35,7 @@ class ComputeContactAtom : public Compute {
   void unpack_reverse_comm(int, int *, double *) override;
   double memory_usage() override;
 
- private:
+ protected:
   int nmax;
 
   char *group2;
diff --git a/src/GRANULAR/fix_addtorque_atom.cpp b/src/GRANULAR/fix_addtorque_atom.cpp
index 4532533cb0b..2211f451b8a 100644
--- a/src/GRANULAR/fix_addtorque_atom.cpp
+++ b/src/GRANULAR/fix_addtorque_atom.cpp
@@ -104,6 +104,8 @@ FixAddTorqueAtom::FixAddTorqueAtom(LAMMPS *lmp, int narg, char **arg) :
 
 FixAddTorqueAtom::~FixAddTorqueAtom()
 {
+  if (copymode) return;
+
   delete[] xstr;
   delete[] ystr;
   delete[] zstr;
diff --git a/src/GRANULAR/fix_addtorque_atom.h b/src/GRANULAR/fix_addtorque_atom.h
index 06d8e831296..ca33355e957 100644
--- a/src/GRANULAR/fix_addtorque_atom.h
+++ b/src/GRANULAR/fix_addtorque_atom.h
@@ -38,7 +38,7 @@ class FixAddTorqueAtom : public Fix {
   double compute_vector(int) override;
   double memory_usage() override;
 
- private:
+ protected:
   double xvalue, yvalue, zvalue;
   int varflag;
   char *xstr, *ystr, *zstr;
diff --git a/src/GRANULAR/fix_damping_cundall.cpp b/src/GRANULAR/fix_damping_cundall.cpp
index d94996c60de..7c3f25af7f0 100644
--- a/src/GRANULAR/fix_damping_cundall.cpp
+++ b/src/GRANULAR/fix_damping_cundall.cpp
@@ -92,6 +92,8 @@ FixDampingCundall::FixDampingCundall(LAMMPS *_lmp, int narg, char **arg) :
 
 FixDampingCundall::~FixDampingCundall()
 {
+  if (copymode) return;
+
   memory->destroy(scaleval);
   delete[] scalegamma;
   delete[] scalevarid;
diff --git a/src/KOKKOS/Install.sh b/src/KOKKOS/Install.sh
index 886dfbec71a..25564a2b562 100755
--- a/src/KOKKOS/Install.sh
+++ b/src/KOKKOS/Install.sh
@@ -40,6 +40,8 @@ action angle_class2_kokkos.cpp angle_class2.cpp
 action angle_class2_kokkos.h angle_class2.h
 action angle_cosine_kokkos.cpp angle_cosine.cpp
 action angle_cosine_kokkos.h angle_cosine.h
+action angle_table_kokkos.cpp angle_table.cpp
+action angle_table_kokkos.h angle_table.h
 action angle_harmonic_kokkos.cpp angle_harmonic.cpp
 action angle_harmonic_kokkos.h angle_harmonic.h
 action angle_hybrid_kokkos.cpp angle_hybrid.cpp
@@ -79,6 +81,8 @@ action bond_class2_kokkos.cpp bond_class2.cpp
 action bond_class2_kokkos.h bond_class2.h
 action bond_fene_kokkos.cpp bond_fene.cpp
 action bond_fene_kokkos.h bond_fene.h
+action bond_table_kokkos.cpp bond_table.cpp
+action bond_table_kokkos.h bond_table.h
 action bond_harmonic_kokkos.cpp bond_harmonic.cpp
 action bond_harmonic_kokkos.h bond_harmonic.h
 action bond_hybrid_kokkos.cpp bond_hybrid.cpp
@@ -93,8 +97,26 @@ action compute_ave_sphere_atom_kokkos.cpp compute_ave_sphere_atom.cpp
 action compute_ave_sphere_atom_kokkos.h compute_ave_sphere_atom.h
 action compute_coord_atom_kokkos.cpp
 action compute_coord_atom_kokkos.h
+action compute_entropy_atom_kokkos.cpp compute_entropy_atom.cpp
+action compute_entropy_atom_kokkos.h compute_entropy_atom.h
+action compute_centro_atom_kokkos.cpp
+action compute_centro_atom_kokkos.h
+action compute_com_kokkos.cpp
+action compute_com_kokkos.h
+action compute_gyration_kokkos.cpp
+action compute_gyration_kokkos.h
+action compute_hexorder_atom_kokkos.cpp compute_hexorder_atom.cpp
+action compute_hexorder_atom_kokkos.h compute_hexorder_atom.h
+action compute_inertia_kokkos.cpp
+action compute_inertia_kokkos.h
+action compute_ke_kokkos.cpp
+action compute_ke_kokkos.h
+action compute_ke_atom_kokkos.cpp
+action compute_ke_atom_kokkos.h
 action compute_erotate_asphere_kokkos.cpp compute_erotate_asphere.cpp
 action compute_erotate_asphere_kokkos.h compute_erotate_asphere.h
+action compute_erotate_sphere_atom_kokkos.cpp
+action compute_erotate_sphere_atom_kokkos.h
 action compute_erotate_sphere_kokkos.cpp
 action compute_erotate_sphere_kokkos.h
 action compute_composition_atom_kokkos.cpp compute_composition_atom.cpp
@@ -115,6 +137,14 @@ action compute_temp_deform_kokkos.cpp
 action compute_temp_deform_kokkos.h
 action compute_temp_kokkos.cpp
 action compute_temp_kokkos.h
+action compute_temp_partial_kokkos.cpp
+action compute_temp_partial_kokkos.h
+action compute_temp_profile_kokkos.cpp
+action compute_temp_profile_kokkos.h
+action compute_temp_ramp_kokkos.cpp
+action compute_temp_ramp_kokkos.h
+action compute_temp_region_kokkos.cpp
+action compute_temp_region_kokkos.h
 action compute_temp_sphere_kokkos.cpp
 action compute_temp_sphere_kokkos.h
 action dihedral_charmm_kokkos.cpp dihedral_charmm.cpp
@@ -129,6 +159,10 @@ action dihedral_harmonic_kokkos.cpp dihedral_harmonic.cpp
 action dihedral_harmonic_kokkos.h dihedral_harmonic.h
 action dihedral_multi_harmonic_kokkos.cpp dihedral_multi_harmonic.cpp
 action dihedral_multi_harmonic_kokkos.h dihedral_multi_harmonic.h
+action dihedral_table_cut_kokkos.cpp dihedral_table_cut.cpp
+action dihedral_table_cut_kokkos.h dihedral_table_cut.h
+action dihedral_table_kokkos.cpp dihedral_table.cpp
+action dihedral_table_kokkos.h dihedral_table.h
 action dihedral_opls_kokkos.cpp dihedral_opls.cpp
 action dihedral_opls_kokkos.h dihedral_opls.h
 action dihedral_hybrid_kokkos.cpp dihedral_hybrid.cpp
@@ -144,16 +178,26 @@ action fix_acks2_reaxff_kokkos.cpp fix_acks2_reaxff.cpp
 action fix_acks2_reaxff_kokkos.h fix_acks2_reaxff.h
 action fix_addforce_kokkos.cpp
 action fix_addforce_kokkos.h
+action fix_addtorque_group_kokkos.cpp fix_addtorque_group.cpp
+action fix_addtorque_group_kokkos.h fix_addtorque_group.h
 action fix_aveforce_kokkos.cpp
 action fix_aveforce_kokkos.h
+action fix_addtorque_atom_kokkos.cpp fix_addtorque_atom.cpp
+action fix_addtorque_atom_kokkos.h fix_addtorque_atom.h
+action fix_brownian_kokkos.cpp fix_brownian.cpp
+action fix_brownian_kokkos.h fix_brownian.h
 action fix_cmap_kokkos.cpp fix_cmap.cpp
 action fix_cmap_kokkos.h fix_cmap.h
 action fix_colvars_kokkos.cpp fix_colvars.cpp
 action fix_colvars_kokkos.h fix_colvars.h
+action fix_damping_cundall_kokkos.cpp fix_damping_cundall.cpp
+action fix_damping_cundall_kokkos.h fix_damping_cundall.h
 action fix_deform_kokkos.cpp
 action fix_deform_kokkos.h
 action fix_drag_kokkos.cpp fix_drag.cpp
 action fix_drag_kokkos.h fix_drag.h
+action fix_baoab_kokkos.cpp fix_baoab.cpp
+action fix_baoab_kokkos.h fix_baoab.h
 action fix_dpd_energy_kokkos.cpp fix_dpd_energy.cpp
 action fix_dpd_energy_kokkos.h fix_dpd_energy.h
 action fix_dt_reset_kokkos.cpp
@@ -168,10 +212,18 @@ action fix_eos_table_rx_kokkos.cpp fix_eos_table_rx.cpp
 action fix_eos_table_rx_kokkos.h fix_eos_table_rx.h
 action fix_external_kokkos.cpp
 action fix_external_kokkos.h
+action fix_flow_gauss_kokkos.cpp fix_flow_gauss.cpp
+action fix_flow_gauss_kokkos.h fix_flow_gauss.h
 action fix_freeze_kokkos.cpp fix_freeze.cpp
 action fix_freeze_kokkos.h fix_freeze.h
 action fix_gravity_kokkos.cpp
 action fix_gravity_kokkos.h
+action fix_gjf_kokkos.cpp fix_gjf.cpp
+action fix_gjf_kokkos.h fix_gjf.h
+action fix_halt_kokkos.cpp
+action fix_halt_kokkos.h
+action fix_heat_kokkos.cpp
+action fix_heat_kokkos.h
 action fix_langevin_kokkos.cpp
 action fix_langevin_kokkos.h
 action fix_lineforce_kokkos.cpp
@@ -194,6 +246,8 @@ action fix_npt_kokkos.cpp
 action fix_npt_kokkos.h
 action fix_npt_sphere_kokkos.cpp
 action fix_npt_sphere_kokkos.h
+action fix_nve_asphere_noforce_kokkos.cpp fix_nve_asphere_noforce.cpp
+action fix_nve_asphere_noforce_kokkos.h fix_nve_asphere_noforce.h
 action fix_nve_kokkos.cpp
 action fix_nve_kokkos.h
 action fix_nve_limit_kokkos.cpp
@@ -210,12 +264,20 @@ action fix_nvt_sphere_kokkos.cpp
 action fix_nvt_sphere_kokkos.h
 action fix_nvt_sllod_kokkos.cpp
 action fix_nvt_sllod_kokkos.h
+action fix_nvk_kokkos.cpp fix_nvk.cpp
+action fix_nvk_kokkos.h fix_nvk.h
 action fix_oneway_kokkos.cpp fix_oneway.cpp
 action fix_oneway_kokkos.h fix_oneway.h
 action fix_planeforce_kokkos.cpp
 action fix_planeforce_kokkos.h
+action fix_press_berendsen_kokkos.cpp
+action fix_press_berendsen_kokkos.h
+action fix_press_langevin_kokkos.cpp
+action fix_press_langevin_kokkos.h
 action fix_property_atom_kokkos.cpp
 action fix_property_atom_kokkos.h
+action fix_propel_self_kokkos.cpp fix_propel_self.cpp
+action fix_propel_self_kokkos.h fix_propel_self.h
 action fix_qeq_reaxff_kokkos.cpp fix_qeq_reaxff.cpp
 action fix_qeq_reaxff_kokkos.h fix_qeq_reaxff.h
 action fix_reaxff_bonds_kokkos.cpp fix_reaxff_bonds.cpp
@@ -242,20 +304,34 @@ action fix_rx_kokkos.cpp fix_rx.cpp
 action fix_rx_kokkos.h fix_rx.h
 action fix_setforce_kokkos.cpp
 action fix_setforce_kokkos.h
+action fix_settorque_atom_kokkos.cpp fix_settorque_atom.cpp
+action fix_settorque_atom_kokkos.h fix_settorque_atom.h
 action fix_shake_kokkos.cpp fix_shake.cpp
 action fix_shake_kokkos.h fix_shake.h
 action fix_shardlow_kokkos.cpp fix_shardlow.cpp
 action fix_shardlow_kokkos.h fix_shardlow.h
 action fix_spring_kokkos.cpp
 action fix_spring_kokkos.h
+action fix_spring_rg_kokkos.cpp fix_spring_rg.cpp
+action fix_spring_rg_kokkos.h fix_spring_rg.h
 action fix_spring_self_kokkos.cpp
 action fix_spring_self_kokkos.h
+action fix_store_force_kokkos.cpp
+action fix_store_force_kokkos.h
 action fix_temp_berendsen_kokkos.cpp
 action fix_temp_berendsen_kokkos.h
+action fix_temp_csld_kokkos.cpp fix_temp_csld.cpp
+action fix_temp_csld_kokkos.h fix_temp_csld.h
+action fix_temp_csvr_kokkos.cpp fix_temp_csvr.cpp
+action fix_temp_csvr_kokkos.h fix_temp_csvr.h
 action fix_temp_rescale_kokkos.cpp
 action fix_temp_rescale_kokkos.h
+action fix_ti_spring_kokkos.cpp fix_ti_spring.cpp
+action fix_ti_spring_kokkos.h fix_ti_spring.h
 action fix_viscous_kokkos.cpp
 action fix_viscous_kokkos.h
+action fix_viscous_nonlinear_kokkos.cpp fix_viscous_nonlinear.cpp
+action fix_viscous_nonlinear_kokkos.h fix_viscous_nonlinear.h
 action fix_viscous_sphere_kokkos.cpp fix_viscous_sphere.cpp
 action fix_viscous_sphere_kokkos.h fix_viscous_sphere.h
 action fix_wall_flow_kokkos.cpp fix_wall_flow.cpp
@@ -266,6 +342,8 @@ action fix_wall_gran_old.cpp fix_wall_gran.cpp
 action fix_wall_gran_old.h fix_wall_gran.h
 action fix_wall_harmonic_kokkos.cpp
 action fix_wall_harmonic_kokkos.h
+action fix_wall_harmonic_outside_kokkos.cpp
+action fix_wall_harmonic_outside_kokkos.h
 action fix_wall_lj126_kokkos.cpp
 action fix_wall_lj126_kokkos.h
 action fix_wall_lj1043_kokkos.cpp
@@ -274,6 +352,8 @@ action fix_wall_lj93_kokkos.cpp
 action fix_wall_lj93_kokkos.h
 action fix_wall_morse_kokkos.cpp
 action fix_wall_morse_kokkos.h
+action fix_wall_piston_kokkos.cpp fix_wall_piston.cpp
+action fix_wall_piston_kokkos.h fix_wall_piston.h
 action fix_wall_reflect_kokkos.cpp
 action fix_wall_reflect_kokkos.h
 action fix_wall_region_kokkos.cpp
@@ -309,10 +389,16 @@ action meam_setup_done_kokkos.h meam_setup_done.cpp
 action memory_kokkos.h
 action min_cg_kokkos.cpp
 action min_cg_kokkos.h
+action min_fire_kokkos.cpp
+action min_fire_kokkos.h
 action min_kokkos.cpp
 action min_kokkos.h
 action min_linesearch_kokkos.cpp
 action min_linesearch_kokkos.h
+action min_quickmin_kokkos.cpp
+action min_quickmin_kokkos.h
+action min_sd_kokkos.cpp
+action min_sd_kokkos.h
 action mliap_data_kokkos.cpp mliap_data.cpp
 action mliap_data_kokkos.h mliap_data.h
 action mliap_descriptor_kokkos.h mliap_descriptor.h
@@ -465,6 +551,60 @@ action pair_lj_cut_coul_wolf_kokkos.cpp pair_lj_cut_coul_wolf.cpp
 action pair_lj_cut_coul_wolf_kokkos.h pair_lj_cut_coul_wolf.h
 action pair_lj_cut_coul_long_kokkos.cpp pair_lj_cut_coul_long.cpp
 action pair_lj_cut_coul_long_kokkos.h pair_lj_cut_coul_long.h
+action pair_lj_charmmfsw_coul_charmmfsh_kokkos.cpp pair_lj_charmmfsw_coul_charmmfsh.cpp
+action pair_lj_charmmfsw_coul_charmmfsh_kokkos.h pair_lj_charmmfsw_coul_charmmfsh.h
+action pair_lj_expand_sphere_kokkos.cpp pair_lj_expand_sphere.cpp
+action pair_lj_expand_sphere_kokkos.h pair_lj_expand_sphere.h
+action pair_lj_relres_kokkos.cpp pair_lj_relres.cpp
+action pair_lj_relres_kokkos.h pair_lj_relres.h
+action pair_gran_hertz_history_kokkos.cpp pair_gran_hertz_history.cpp
+action pair_gran_hertz_history_kokkos.h pair_gran_hertz_history.h
+action pair_gran_hooke_kokkos.cpp pair_gran_hooke.cpp
+action pair_gran_hooke_kokkos.h pair_gran_hooke.h
+action pair_sw_mod_kokkos.cpp pair_sw_mod.cpp
+action pair_sw_mod_kokkos.h pair_sw_mod.h
+action pair_tersoff_mod_c_kokkos.cpp pair_tersoff_mod_c.cpp
+action pair_tersoff_mod_c_kokkos.h pair_tersoff_mod_c.h
+action pair_born_coul_dsf_kokkos.cpp pair_born_coul_dsf.cpp
+action pair_born_coul_dsf_kokkos.h pair_born_coul_dsf.h
+action pair_born_coul_dsf_cs_kokkos.cpp pair_born_coul_dsf_cs.cpp
+action pair_born_coul_dsf_cs_kokkos.h pair_born_coul_dsf_cs.h
+action pair_coul_slater_cut_kokkos.cpp pair_coul_slater_cut.cpp
+action pair_coul_slater_cut_kokkos.h pair_coul_slater_cut.h
+action pair_lj_smooth_linear_kokkos.cpp pair_lj_smooth_linear.cpp
+action pair_lj_smooth_linear_kokkos.h pair_lj_smooth_linear.h
+action pair_nm_cut_split_kokkos.cpp pair_nm_cut_split.cpp
+action pair_nm_cut_split_kokkos.h pair_nm_cut_split.h
+action pair_born_coul_long_cs_kokkos.cpp pair_born_coul_long_cs.cpp
+action pair_born_coul_long_cs_kokkos.h pair_born_coul_long_cs.h
+action pair_born_coul_wolf_cs_kokkos.cpp pair_born_coul_wolf_cs.cpp
+action pair_born_coul_wolf_cs_kokkos.h pair_born_coul_wolf_cs.h
+action pair_buck_coul_long_cs_kokkos.cpp pair_buck_coul_long_cs.cpp
+action pair_buck_coul_long_cs_kokkos.h pair_buck_coul_long_cs.h
+action pair_coul_long_cs_kokkos.cpp pair_coul_long_cs.cpp
+action pair_coul_long_cs_kokkos.h pair_coul_long_cs.h
+action pair_coul_wolf_cs_kokkos.cpp pair_coul_wolf_cs.cpp
+action pair_coul_wolf_cs_kokkos.h pair_coul_wolf_cs.h
+action pair_lj_class2_coul_long_cs_kokkos.cpp pair_lj_class2_coul_long_cs.cpp
+action pair_lj_class2_coul_long_cs_kokkos.h pair_lj_class2_coul_long_cs.h
+action pair_lj_cut_coul_long_cs_kokkos.cpp pair_lj_cut_coul_long_cs.cpp
+action pair_lj_cut_coul_long_cs_kokkos.h pair_lj_cut_coul_long_cs.h
+action pair_coul_cut_soft_kokkos.cpp pair_coul_cut_soft.cpp
+action pair_coul_cut_soft_kokkos.h pair_coul_cut_soft.h
+action pair_coul_long_soft_kokkos.cpp pair_coul_long_soft.cpp
+action pair_coul_long_soft_kokkos.h pair_coul_long_soft.h
+action pair_lj_charmm_coul_long_soft_kokkos.cpp pair_lj_charmm_coul_long_soft.cpp
+action pair_lj_charmm_coul_long_soft_kokkos.h pair_lj_charmm_coul_long_soft.h
+action pair_lj_class2_soft_kokkos.cpp pair_lj_class2_soft.cpp
+action pair_lj_class2_soft_kokkos.h pair_lj_class2_soft.h
+action pair_lj_cut_coul_cut_soft_kokkos.cpp pair_lj_cut_coul_cut_soft.cpp
+action pair_lj_cut_coul_cut_soft_kokkos.h pair_lj_cut_coul_cut_soft.h
+action pair_lj_cut_coul_long_soft_kokkos.cpp pair_lj_cut_coul_long_soft.cpp
+action pair_lj_cut_coul_long_soft_kokkos.h pair_lj_cut_coul_long_soft.h
+action pair_lj_cut_soft_kokkos.cpp pair_lj_cut_soft.cpp
+action pair_lj_cut_soft_kokkos.h pair_lj_cut_soft.h
+action pair_morse_soft_kokkos.cpp pair_morse_soft.cpp
+action pair_morse_soft_kokkos.h pair_morse_soft.h
 action pair_lj_cut_tip4p_cut_kokkos.cpp pair_lj_cut_tip4p_cut.cpp
 action pair_lj_cut_tip4p_cut_kokkos.h pair_lj_cut_tip4p_cut.h
 action pair_lj_cut_tip4p_long_kokkos.cpp pair_lj_cut_tip4p_long.cpp
@@ -577,6 +717,17 @@ action rand_pool_wrap_kokkos.cpp
 action rand_pool_wrap_kokkos.h
 action region_block_kokkos.cpp
 action region_block_kokkos.h
+action region_cone_kokkos.cpp
+action region_cone_kokkos.h
+action region_cylinder_kokkos.cpp
+action region_cylinder_kokkos.h
+action region_ellipsoid_kokkos.cpp
+action region_ellipsoid_kokkos.h
+action region_plane_kokkos.cpp
+action region_plane_kokkos.h
+action region_prism_kokkos.cpp
+action region_prism_kokkos.h
+action region_remap_kokkos.h
 action region_sphere_kokkos.cpp
 action region_sphere_kokkos.h
 action remap_kokkos.cpp remap.cpp
diff --git a/src/KOKKOS/angle_charmm_kokkos.cpp b/src/KOKKOS/angle_charmm_kokkos.cpp
index b02dd97ebdd..6e4eb1a1807 100644
--- a/src/KOKKOS/angle_charmm_kokkos.cpp
+++ b/src/KOKKOS/angle_charmm_kokkos.cpp
@@ -311,10 +311,10 @@ void AngleCharmmKokkos<DeviceType>::read_restart(FILE *fp)
   AngleCharmm::read_restart(fp);
 
   int n = atom->nangletypes;
-  DAT::tdual_kkfloat_1d k_k("AngleCharmm::k",n+1);
-  DAT::tdual_kkfloat_1d k_theta0("AngleCharmm::theta0",n+1);
-  DAT::tdual_kkfloat_1d k_k_ub("AngleCharmm::k_ub",n+1);
-  DAT::tdual_kkfloat_1d k_r_ub("AngleCharmm::r_ub",n+1);
+  k_k = DAT::tdual_kkfloat_1d("AngleCharmm::k",n+1);
+  k_theta0 = DAT::tdual_kkfloat_1d("AngleCharmm::theta0",n+1);
+  k_k_ub = DAT::tdual_kkfloat_1d("AngleCharmm::k_ub",n+1);
+  k_r_ub = DAT::tdual_kkfloat_1d("AngleCharmm::r_ub",n+1);
 
   d_k = k_k.template view<DeviceType>();
   d_theta0 = k_theta0.template view<DeviceType>();
diff --git a/src/KOKKOS/angle_table_kokkos.cpp b/src/KOKKOS/angle_table_kokkos.cpp
new file mode 100644
index 00000000000..e76c2901fe2
--- /dev/null
+++ b/src/KOKKOS/angle_table_kokkos.cpp
@@ -0,0 +1,442 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Stan Moore (SNL)
+------------------------------------------------------------------------- */
+
+#include "angle_table_kokkos.h"
+
+#include "atom_kokkos.h"
+#include "atom_masks.h"
+#include "comm.h"
+#include "force.h"
+#include "math_const.h"
+#include "memory_kokkos.h"
+#include "neighbor_kokkos.h"
+
+#include <cmath>
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+static constexpr double SMALL = 0.001;
+static constexpr int LINEAR_STYLE = 0;
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+AngleTableKokkos<DeviceType>::AngleTableKokkos(LAMMPS *lmp) : AngleTable(lmp)
+{
+  kokkosable = 1;
+  atomKK = (AtomKokkos *) atom;
+  neighborKK = (NeighborKokkos *) neighbor;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = X_MASK | F_MASK | ENERGY_MASK | VIRIAL_MASK;
+  datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK;
+
+  centroidstressflag = CENTROID_NOTAVAIL;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+AngleTableKokkos<DeviceType>::~AngleTableKokkos()
+{
+  if (!copymode) {
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void AngleTableKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
+{
+  eflag = eflag_in;
+  vflag = vflag_in;
+
+  ev_init(eflag,vflag,0);
+
+  // reallocate per-atom arrays if necessary
+
+  if (eflag_atom) {
+    if ((int)k_eatom.extent(0) < maxeatom) {
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"angle:eatom");
+    d_eatom = k_eatom.template view<DeviceType>();
+    } else Kokkos::deep_copy(d_eatom,0.0);
+  }
+  if (vflag_atom) {
+    if ((int)k_vatom.extent(0) < maxvatom) {
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,"angle:vatom");
+    d_vatom = k_vatom.template view<DeviceType>();
+    } else Kokkos::deep_copy(d_vatom,0.0);
+  }
+
+  //atomKK->sync(execution_space,datamask_read);
+  //  if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
+  //  else atomKK->modified(execution_space,F_MASK);
+
+  x = atomKK->k_x.template view<DeviceType>();
+  f = atomKK->k_f.template view<DeviceType>();
+  neighborKK->k_anglelist.template sync<DeviceType>();
+  anglelist = neighborKK->k_anglelist.template view<DeviceType>();
+  int nanglelist = neighborKK->nanglelist;
+  nlocal = atom->nlocal;
+  newton_bond = force->newton_bond;
+
+  copymode = 1;
+
+  // loop over neighbors of my atoms
+
+  EV_FLOAT ev;
+
+  if (evflag) {
+    if (newton_bond) {
+      Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagAngleTableCompute<1,1> >(0,nanglelist),*this,ev);
+    } else {
+      Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagAngleTableCompute<0,1> >(0,nanglelist),*this,ev);
+    }
+  } else {
+    if (newton_bond) {
+      Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagAngleTableCompute<1,0> >(0,nanglelist),*this);
+    } else {
+      Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagAngleTableCompute<0,0> >(0,nanglelist),*this);
+    }
+  }
+
+  if (eflag_global) energy += static_cast<double>(ev.evdwl);
+  if (vflag_global) {
+    virial[0] += static_cast<double>(ev.v[0]);
+    virial[1] += static_cast<double>(ev.v[1]);
+    virial[2] += static_cast<double>(ev.v[2]);
+    virial[3] += static_cast<double>(ev.v[3]);
+    virial[4] += static_cast<double>(ev.v[4]);
+    virial[5] += static_cast<double>(ev.v[5]);
+  }
+
+  if (eflag_atom) {
+    k_eatom.template modify<DeviceType>();
+    k_eatom.sync_host();
+  }
+
+  if (vflag_atom) {
+    k_vatom.template modify<DeviceType>();
+    k_vatom.sync_host();
+  }
+
+  copymode = 0;
+}
+
+template<class DeviceType>
+template<int NEWTON_BOND, int EVFLAG>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void AngleTableKokkos<DeviceType>::operator()(TagAngleTableCompute<NEWTON_BOND,EVFLAG>, const int &n, EV_FLOAT& ev) const {
+
+  // The f array is atomic
+  Kokkos::View<KK_ACC_FLOAT*[3], typename DAT::t_kkacc_1d_3::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > a_f = f;
+
+  const int i1 = anglelist(n,0);
+  const int i2 = anglelist(n,1);
+  const int i3 = anglelist(n,2);
+  const int type = anglelist(n,3);
+
+  // 1st bond
+
+  const KK_FLOAT delx1 = x(i1,0) - x(i2,0);
+  const KK_FLOAT dely1 = x(i1,1) - x(i2,1);
+  const KK_FLOAT delz1 = x(i1,2) - x(i2,2);
+
+  const KK_FLOAT rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1;
+  const KK_FLOAT r1 = Kokkos::sqrt(rsq1);
+
+  // 2nd bond
+
+  const KK_FLOAT delx2 = x(i3,0) - x(i2,0);
+  const KK_FLOAT dely2 = x(i3,1) - x(i2,1);
+  const KK_FLOAT delz2 = x(i3,2) - x(i2,2);
+
+  const KK_FLOAT rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2;
+  const KK_FLOAT r2 = Kokkos::sqrt(rsq2);
+
+  // angle (cos and sin)
+
+  KK_FLOAT c = delx1*delx2 + dely1*dely2 + delz1*delz2;
+  c /= r1*r2;
+
+  if (c > static_cast<KK_FLOAT>(1.0)) c = static_cast<KK_FLOAT>(1.0);
+  if (c < static_cast<KK_FLOAT>(-1.0)) c = static_cast<KK_FLOAT>(-1.0);
+
+  KK_FLOAT s = Kokkos::sqrt(static_cast<KK_FLOAT>(1.0) - c*c);
+  if (s < static_cast<KK_FLOAT>(SMALL)) s = static_cast<KK_FLOAT>(SMALL);
+  s = static_cast<KK_FLOAT>(1.0)/s;
+
+  // tabulated force & energy
+
+  KK_FLOAT u,mdu;
+  uf_lookup_kk(type,Kokkos::acos(c),u,mdu);
+
+  KK_FLOAT eangle = 0;
+  if (eflag) eangle = u;
+
+  const KK_FLOAT a = mdu * s;
+  const KK_FLOAT a11 = a*c / rsq1;
+  const KK_FLOAT a12 = -a / (r1*r2);
+  const KK_FLOAT a22 = a*c / rsq2;
+
+  KK_FLOAT f1[3],f3[3];
+  f1[0] = a11*delx1 + a12*delx2;
+  f1[1] = a11*dely1 + a12*dely2;
+  f1[2] = a11*delz1 + a12*delz2;
+  f3[0] = a22*delx2 + a12*delx1;
+  f3[1] = a22*dely2 + a12*dely1;
+  f3[2] = a22*delz2 + a12*delz1;
+
+  // apply force to each of 3 atoms
+
+  if (NEWTON_BOND || i1 < nlocal) {
+    a_f(i1,0) += static_cast<KK_ACC_FLOAT>(f1[0]);
+    a_f(i1,1) += static_cast<KK_ACC_FLOAT>(f1[1]);
+    a_f(i1,2) += static_cast<KK_ACC_FLOAT>(f1[2]);
+  }
+
+  if (NEWTON_BOND || i2 < nlocal) {
+    a_f(i2,0) -= static_cast<KK_ACC_FLOAT>(f1[0] + f3[0]);
+    a_f(i2,1) -= static_cast<KK_ACC_FLOAT>(f1[1] + f3[1]);
+    a_f(i2,2) -= static_cast<KK_ACC_FLOAT>(f1[2] + f3[2]);
+  }
+
+  if (NEWTON_BOND || i3 < nlocal) {
+    a_f(i3,0) += static_cast<KK_ACC_FLOAT>(f3[0]);
+    a_f(i3,1) += static_cast<KK_ACC_FLOAT>(f3[1]);
+    a_f(i3,2) += static_cast<KK_ACC_FLOAT>(f3[2]);
+  }
+
+  if (EVFLAG) ev_tally(ev,i1,i2,i3,eangle,f1,f3,
+                       delx1,dely1,delz1,delx2,dely2,delz2);
+}
+
+template<class DeviceType>
+template<int NEWTON_BOND, int EVFLAG>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void AngleTableKokkos<DeviceType>::operator()(TagAngleTableCompute<NEWTON_BOND,EVFLAG>, const int &n) const {
+  EV_FLOAT ev;
+  this->template operator()<NEWTON_BOND,EVFLAG>(TagAngleTableCompute<NEWTON_BOND,EVFLAG>(), n, ev);
+}
+
+/* ----------------------------------------------------------------------
+   copy the tabulated data built on the host by compute_table() into
+   device views.  this runs once per setup, after every coeff() call, so
+   restarts and repeated angle_coeff commands are covered
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void AngleTableKokkos<DeviceType>::setup_tables()
+{
+  const int n = atom->nangletypes;
+
+  k_tabindex = DAT::tdual_int_1d("AngleTable::tabindex",n+1);
+  k_invdelta = DAT::tdual_kkfloat_1d("AngleTable::invdelta",ntables);
+  k_deltasq6 = DAT::tdual_kkfloat_1d("AngleTable::deltasq6",ntables);
+
+  k_ang = DAT::tdual_kkfloat_2d("AngleTable::ang",ntables,tablength+1);
+  k_e = DAT::tdual_kkfloat_2d("AngleTable::e",ntables,tablength+1);
+  k_de = DAT::tdual_kkfloat_2d("AngleTable::de",ntables,tablength+1);
+  k_f = DAT::tdual_kkfloat_2d("AngleTable::f",ntables,tablength+1);
+  k_df = DAT::tdual_kkfloat_2d("AngleTable::df",ntables,tablength+1);
+  k_e2 = DAT::tdual_kkfloat_2d("AngleTable::e2",ntables,tablength+1);
+  k_f2 = DAT::tdual_kkfloat_2d("AngleTable::f2",ntables,tablength+1);
+
+  for (int i = 1; i <= n; i++) k_tabindex.view_host()(i) = tabindex[i];
+
+  for (int m = 0; m < ntables; m++) {
+    const Table *tb = &tables[m];
+    k_invdelta.view_host()(m) = static_cast<KK_FLOAT>(tb->invdelta);
+    k_deltasq6.view_host()(m) = static_cast<KK_FLOAT>(tb->deltasq6);
+    for (int i = 0; i < tablength; i++) {
+      k_ang.view_host()(m,i) = static_cast<KK_FLOAT>(tb->ang[i]);
+      k_e.view_host()(m,i) = static_cast<KK_FLOAT>(tb->e[i]);
+      k_de.view_host()(m,i) = static_cast<KK_FLOAT>(tb->de[i]);
+      k_f.view_host()(m,i) = static_cast<KK_FLOAT>(tb->f[i]);
+      k_df.view_host()(m,i) = static_cast<KK_FLOAT>(tb->df[i]);
+      k_e2.view_host()(m,i) = static_cast<KK_FLOAT>(tb->e2[i]);
+      k_f2.view_host()(m,i) = static_cast<KK_FLOAT>(tb->f2[i]);
+    }
+  }
+
+  k_tabindex.modify_host(); k_tabindex.template sync<DeviceType>();
+  k_invdelta.modify_host(); k_invdelta.template sync<DeviceType>();
+  k_deltasq6.modify_host(); k_deltasq6.template sync<DeviceType>();
+  k_ang.modify_host(); k_ang.template sync<DeviceType>();
+  k_e.modify_host(); k_e.template sync<DeviceType>();
+  k_de.modify_host(); k_de.template sync<DeviceType>();
+  k_f.modify_host(); k_f.template sync<DeviceType>();
+  k_df.modify_host(); k_df.template sync<DeviceType>();
+  k_e2.modify_host(); k_e2.template sync<DeviceType>();
+  k_f2.modify_host(); k_f2.template sync<DeviceType>();
+
+  d_tabindex = k_tabindex.template view<DeviceType>();
+  d_invdelta = k_invdelta.template view<DeviceType>();
+  d_deltasq6 = k_deltasq6.template view<DeviceType>();
+  d_ang = k_ang.template view<DeviceType>();
+  d_e = k_e.template view<DeviceType>();
+  d_de = k_de.template view<DeviceType>();
+  d_f = k_f.template view<DeviceType>();
+  d_df = k_df.template view<DeviceType>();
+  d_e2 = k_e2.template view<DeviceType>();
+  d_f2 = k_f2.template view<DeviceType>();
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void AngleTableKokkos<DeviceType>::init_style()
+{
+  AngleTable::init_style();
+
+  setup_tables();
+}
+
+/* ----------------------------------------------------------------------
+   device version of AngleTable::uf_lookup()
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void AngleTableKokkos<DeviceType>::uf_lookup_kk(const int &type, const KK_FLOAT &x_in,
+                                                KK_FLOAT &u, KK_FLOAT &mdu) const
+{
+  const int tb = d_tabindex[type];
+  const KK_FLOAT invdelta = d_invdelta[tb];
+
+  // invdelta is based on tablength-1
+
+  int itable = static_cast<int>(x_in * invdelta);
+  if (itable < 0) itable = 0;
+  if (itable >= tablength) itable = tablength - 1;
+
+  const KK_FLOAT b = (x_in - d_ang(tb,itable)) * invdelta;
+
+  if (tabstyle == LINEAR_STYLE) {
+    u = d_e(tb,itable) + b * d_de(tb,itable);
+    mdu = d_f(tb,itable) + b * d_df(tb,itable);
+  } else {
+    const KK_FLOAT a = static_cast<KK_FLOAT>(1.0) - b;
+    const KK_FLOAT deltasq6 = d_deltasq6[tb];
+    u = a * d_e(tb,itable) + b * d_e(tb,itable+1) +
+        ((a*a*a - a) * d_e2(tb,itable) + (b*b*b - b) * d_e2(tb,itable+1)) * deltasq6;
+    mdu = a * d_f(tb,itable) + b * d_f(tb,itable+1) +
+        ((a*a*a - a) * d_f2(tb,itable) + (b*b*b - b) * d_f2(tb,itable+1)) * deltasq6;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   tally energy and virial into global and per-atom accumulators
+   virial = r1F1 + r2F2 + r3F3 = (r1-r2) F1 + (r3-r2) F3 = del1*f1 + del2*f3
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+//template<int NEWTON_BOND>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void AngleTableKokkos<DeviceType>::ev_tally(EV_FLOAT &ev, const int i, const int j, const int k,
+                     KK_FLOAT &eangle, KK_FLOAT *f1, KK_FLOAT *f3,
+                     const KK_FLOAT &delx1, const KK_FLOAT &dely1, const KK_FLOAT &delz1,
+                     const KK_FLOAT &delx2, const KK_FLOAT &dely2, const KK_FLOAT &delz2) const
+{
+  // The eatom and vatom arrays are atomic
+  Kokkos::View<KK_ACC_FLOAT*, typename DAT::t_kkacc_1d::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > v_eatom = d_eatom;
+  Kokkos::View<KK_ACC_FLOAT*[6], typename DAT::t_kkacc_1d_6::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > v_vatom = d_vatom;
+
+  if (eflag_either) {
+    if (eflag_global) {
+      if (newton_bond) ev.evdwl += static_cast<KK_ACC_FLOAT>(eangle);
+      else {
+        KK_ACC_FLOAT eanglethird = static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(THIRD)*eangle);
+
+        if (i < nlocal) ev.evdwl += eanglethird;
+        if (j < nlocal) ev.evdwl += eanglethird;
+        if (k < nlocal) ev.evdwl += eanglethird;
+      }
+    }
+    if (eflag_atom) {
+      KK_ACC_FLOAT eanglethird = static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(THIRD)*eangle);
+
+      if (newton_bond || i < nlocal) v_eatom[i] += static_cast<KK_ACC_FLOAT>(eanglethird);
+      if (newton_bond || j < nlocal) v_eatom[j] += static_cast<KK_ACC_FLOAT>(eanglethird);
+      if (newton_bond || k < nlocal) v_eatom[k] += static_cast<KK_ACC_FLOAT>(eanglethird);
+    }
+  }
+
+  if (vflag_either) {
+    KK_ACC_FLOAT v_third_acc[6];
+    v_third_acc[0] = static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(THIRD)*(delx1*f1[0] + delx2*f3[0]));
+    v_third_acc[1] = static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(THIRD)*(dely1*f1[1] + dely2*f3[1]));
+    v_third_acc[2] = static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(THIRD)*(delz1*f1[2] + delz2*f3[2]));
+    v_third_acc[3] = static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(THIRD)*(delx1*f1[1] + delx2*f3[1]));
+    v_third_acc[4] = static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(THIRD)*(delx1*f1[2] + delx2*f3[2]));
+    v_third_acc[5] = static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(THIRD)*(dely1*f1[2] + dely2*f3[2]));
+
+    if (vflag_global) {
+      if (newton_bond) {
+        for (int n = 0; n < 6; n++)
+          ev.v[n] += static_cast<KK_ACC_FLOAT>(static_cast<KK_ACC_FLOAT>(3.0)*v_third_acc[n]);
+      } else {
+        if (i < nlocal) {
+          for (int n = 0; n < 6; n++)
+            ev.v[n] += v_third_acc[n];
+        }
+        if (j < nlocal) {
+          for (int n = 0; n < 6; n++)
+            ev.v[n] += v_third_acc[n];
+        }
+        if (k < nlocal) {
+          for (int n = 0; n < 6; n++)
+            ev.v[n] += v_third_acc[n];
+        }
+      }
+    }
+
+    if (vflag_atom) {
+      if (newton_bond || i < nlocal) {
+        for (int n = 0; n < 6; n++)
+          v_vatom(i,n) += v_third_acc[n];
+      }
+      if (newton_bond || j < nlocal) {
+        for (int n = 0; n < 6; n++)
+          v_vatom(j,n) += v_third_acc[n];
+      }
+      if (newton_bond || k < nlocal) {
+        for (int n = 0; n < 6; n++)
+          v_vatom(k,n) += v_third_acc[n];
+      }
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+namespace LAMMPS_NS {
+template class AngleTableKokkos<LMPDeviceType>;
+#ifdef LMP_KOKKOS_GPU
+template class AngleTableKokkos<LMPHostType>;
+#endif
+}
+
diff --git a/src/KOKKOS/angle_table_kokkos.h b/src/KOKKOS/angle_table_kokkos.h
new file mode 100644
index 00000000000..479a339497e
--- /dev/null
+++ b/src/KOKKOS/angle_table_kokkos.h
@@ -0,0 +1,106 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef ANGLE_CLASS
+// clang-format off
+AngleStyle(table/kk,AngleTableKokkos<LMPDeviceType>);
+AngleStyle(table/kk/device,AngleTableKokkos<LMPDeviceType>);
+AngleStyle(table/kk/host,AngleTableKokkos<LMPHostType>);
+// clang-format on
+#else
+
+// clang-format off
+#ifndef LMP_ANGLE_TABLE_KOKKOS_H
+#define LMP_ANGLE_TABLE_KOKKOS_H
+
+#include "angle_table.h"
+#include "kokkos_type.h"
+
+namespace LAMMPS_NS {
+
+template<int NEWTON_BOND, int EVFLAG>
+struct TagAngleTableCompute{};
+
+template<class DeviceType>
+class AngleTableKokkos : public AngleTable {
+
+ public:
+  typedef DeviceType device_type;
+  typedef ArrayTypes<DeviceType> AT;
+  typedef EV_FLOAT value_type;
+
+  AngleTableKokkos(class LAMMPS *);
+  ~AngleTableKokkos() override;
+  void compute(int, int) override;
+  void init_style() override;
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void uf_lookup_kk(const int &type, const KK_FLOAT &x, KK_FLOAT &u, KK_FLOAT &mdu) const;
+
+  template<int NEWTON_BOND, int EVFLAG>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagAngleTableCompute<NEWTON_BOND,EVFLAG>, const int&, EV_FLOAT&) const;
+
+  template<int NEWTON_BOND, int EVFLAG>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagAngleTableCompute<NEWTON_BOND,EVFLAG>, const int&) const;
+
+  //template<int NEWTON_BOND>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void ev_tally(EV_FLOAT &ev, const int i, const int j, const int k,
+                     KK_FLOAT &eangle, KK_FLOAT *f1, KK_FLOAT *f3,
+                     const KK_FLOAT &delx1, const KK_FLOAT &dely1, const KK_FLOAT &delz1,
+                     const KK_FLOAT &delx2, const KK_FLOAT &dely2, const KK_FLOAT &delz2) const;
+
+  DAT::ttransform_kkacc_1d k_eatom;
+  DAT::ttransform_kkacc_1d_6 k_vatom;
+
+ protected:
+
+  class NeighborKokkos *neighborKK;
+
+  typename AT::t_kkfloat_1d_3_lr_randomread x;
+  typename AT::t_kkacc_1d_3 f;
+  typename AT::t_int_2d_lr anglelist;
+  typename AT::t_kkacc_1d d_eatom;
+  typename AT::t_kkacc_1d_6 d_vatom;
+
+  int nlocal,newton_bond;
+  int eflag,vflag;
+
+  // device copies of the tabulated data.  the per-table scalars and the
+  // tablength-long arrays are packed into views indexed by table number,
+  // so the kernel only needs tabindex[type] to reach them.  the arrays
+  // carry one extra element so that the spline branch can read itable+1
+  // at the last bin, where its weight is exactly zero
+
+  DAT::tdual_int_1d k_tabindex;
+  DAT::tdual_kkfloat_1d k_invdelta, k_deltasq6;
+  DAT::tdual_kkfloat_2d k_ang, k_e, k_de, k_f, k_df, k_e2, k_f2;
+
+  typename AT::t_int_1d d_tabindex;
+  typename AT::t_kkfloat_1d d_invdelta, d_deltasq6;
+  typename AT::t_kkfloat_2d d_ang, d_e, d_de, d_f, d_df, d_e2, d_f2;
+
+  void setup_tables();
+};
+
+}
+
+#endif
+#endif
+
diff --git a/src/KOKKOS/atom_kokkos.cpp b/src/KOKKOS/atom_kokkos.cpp
index ec737f4f6a7..cef9d75968f 100644
--- a/src/KOKKOS/atom_kokkos.cpp
+++ b/src/KOKKOS/atom_kokkos.cpp
@@ -275,6 +275,36 @@ void AtomKokkos::sync_pinned(const ExecutionSpace space, uint64_t mask, int asyn
   avecKK->sync_pinned(space, mask, async_flag);
   for (int n = 0; n < nprop_atom; n++) fix_prop_atom[n]->sync_pinned(space, mask, async_flag);
 }
+/* ----------------------------------------------------------------------
+   the four ways of setting the per-type masses all write the plain host
+   array, so claim that write for the device copy
+------------------------------------------------------------------------- */
+
+void AtomKokkos::set_mass(const char *file, int line, const char *str,
+                          int type_offset, int labelflag, int *ilabel)
+{
+  Atom::set_mass(file, line, str, type_offset, labelflag, ilabel);
+  k_mass.modify_host();
+}
+
+void AtomKokkos::set_mass(const char *file, int line, int itype, double value)
+{
+  Atom::set_mass(file, line, itype, value);
+  k_mass.modify_host();
+}
+
+void AtomKokkos::set_mass(const char *file, int line, int narg, char **arg)
+{
+  Atom::set_mass(file, line, narg, arg);
+  k_mass.modify_host();
+}
+
+void AtomKokkos::set_mass(double *values)
+{
+  Atom::set_mass(values);
+  k_mass.modify_host();
+}
+
 /* ---------------------------------------------------------------------- */
 
 void AtomKokkos::allocate_type_arrays()
diff --git a/src/KOKKOS/atom_kokkos.h b/src/KOKKOS/atom_kokkos.h
index 981b8dee91f..ddd0a508bec 100644
--- a/src/KOKKOS/atom_kokkos.h
+++ b/src/KOKKOS/atom_kokkos.h
@@ -189,6 +189,19 @@ class AtomKokkos : public Atom {
   void init() override;
   void update_property_atom();
   void allocate_type_arrays() override;
+
+  void sync_host_arrays(uint64_t mask) override { sync(Host, mask); }
+  void modified_host_arrays(uint64_t mask) override { modified(Host, mask); }
+
+  // the per-type masses are written through the plain host array, which leaves
+  // the device copy behind with nothing to say so.  Claim the write here, at
+  // the one place all four spellings of the mass command go through, rather
+  // than in each of the styles that read the masses on the device.
+
+  void set_mass(const char *, int, const char *, int, int, int *) override;
+  void set_mass(const char *, int, int, double) override;
+  void set_mass(const char *, int, int, char **) override;
+  void set_mass(double *) override;
   void *extract(const char *) override;
   void sync(const ExecutionSpace space, uint64_t mask);
   void modified(const ExecutionSpace space, uint64_t mask);
diff --git a/src/KOKKOS/atom_map_kokkos.cpp b/src/KOKKOS/atom_map_kokkos.cpp
index 67cf8dfd218..daee57ab161 100644
--- a/src/KOKKOS/atom_map_kokkos.cpp
+++ b/src/KOKKOS/atom_map_kokkos.cpp
@@ -126,6 +126,9 @@ void AtomKokkos::map_init(int check)
 void AtomKokkos::map_clear()
 {
   if (map_style == MAP_ARRAY) {
+    // the whole array is overwritten, so whatever the other side holds is
+    // irrelevant: release both sides first rather than sync a copy nobody reads
+    k_map_array.clear_sync_state();
     if (lmp->kokkos->atom_map_legacy) {
       Kokkos::deep_copy(k_map_array.view_host(),-1);
       k_map_array.modify_host();
@@ -388,6 +391,7 @@ void AtomKokkos::map_one(tagint global, int local)
   if (map_style == MAP_ARRAY) {
     k_map_array.sync_host();
     k_map_array.view_host()[global] = local;
+    k_map_array.modify_host();
   } else {
     k_map_hash.sync_host();
     auto& h_map_hash = k_map_hash.view_host(); // must be alias
@@ -397,6 +401,7 @@ void AtomKokkos::map_one(tagint global, int local)
       h_map_hash.value_at(h_map_hash.find(global)) = local;
     else if (insert_result.failed())
       error->one(FLERR,"Failed to insert into Kokkos hash atom map");
+    k_map_hash.modify_host();
   }
 }
 
@@ -426,6 +431,7 @@ void AtomKokkos::map_delete()
 {
   memoryKK->destroy_kokkos(k_sametag, sametag);
   sametag = nullptr;
+  max_same = 0;
 
   if (map_style == MAP_ARRAY) {
     memoryKK->destroy_kokkos(k_map_array, map_array);
diff --git a/src/KOKKOS/atom_vec_angle_kokkos.cpp b/src/KOKKOS/atom_vec_angle_kokkos.cpp
index 2b6ed3a3d1e..c0e9045d123 100644
--- a/src/KOKKOS/atom_vec_angle_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_angle_kokkos.cpp
@@ -27,8 +27,9 @@ using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
 
-AtomVecAngleKokkos::AtomVecAngleKokkos(LAMMPS *lmp) : AtomVec(lmp),
-AtomVecKokkos(lmp), AtomVecAngle(lmp)
+AtomVecAngleKokkos::AtomVecAngleKokkos(LAMMPS *lmp) :
+    AtomVec(lmp), AtomVecKokkos(lmp), AtomVecAngle(lmp), molecule(nullptr), special(nullptr),
+    bond_atom(nullptr), angle_atom1(nullptr), angle_atom2(nullptr), angle_atom3(nullptr)
 {
 
 }
diff --git a/src/KOKKOS/atom_vec_bond_kokkos.cpp b/src/KOKKOS/atom_vec_bond_kokkos.cpp
index 5e8a924c9e9..cdf6e46a1f9 100644
--- a/src/KOKKOS/atom_vec_bond_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_bond_kokkos.cpp
@@ -26,8 +26,9 @@ using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
 
-AtomVecBondKokkos::AtomVecBondKokkos(LAMMPS *lmp) : AtomVec(lmp),
-AtomVecKokkos(lmp), AtomVecBond(lmp)
+AtomVecBondKokkos::AtomVecBondKokkos(LAMMPS *lmp) :
+    AtomVec(lmp), AtomVecKokkos(lmp), AtomVecBond(lmp), molecule(nullptr), special(nullptr),
+    bond_atom(nullptr)
 {
 }
 
diff --git a/src/KOKKOS/atom_vec_dpd_kokkos.cpp b/src/KOKKOS/atom_vec_dpd_kokkos.cpp
index be7a5d4f697..6b6995356b7 100644
--- a/src/KOKKOS/atom_vec_dpd_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_dpd_kokkos.cpp
@@ -28,8 +28,8 @@ using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
 
-AtomVecDPDKokkos::AtomVecDPDKokkos(LAMMPS *lmp) : AtomVec(lmp),
-AtomVecKokkos(lmp), AtomVecDPD(lmp)
+AtomVecDPDKokkos::AtomVecDPDKokkos(LAMMPS *lmp) :
+    AtomVec(lmp), AtomVecKokkos(lmp), AtomVecDPD(lmp), duChem(nullptr)
 {
 }
 
diff --git a/src/KOKKOS/atom_vec_full_kokkos.cpp b/src/KOKKOS/atom_vec_full_kokkos.cpp
index e1e5de88f0d..6caaba7d007 100644
--- a/src/KOKKOS/atom_vec_full_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_full_kokkos.cpp
@@ -26,8 +26,12 @@ using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
 
-AtomVecFullKokkos::AtomVecFullKokkos(LAMMPS *lmp) : AtomVec(lmp),
-AtomVecKokkos(lmp), AtomVecFull(lmp)
+AtomVecFullKokkos::AtomVecFullKokkos(LAMMPS *lmp) :
+    AtomVec(lmp), AtomVecKokkos(lmp), AtomVecFull(lmp), q(nullptr), molecule(nullptr),
+    special(nullptr), bond_atom(nullptr), angle_atom1(nullptr), angle_atom2(nullptr),
+    angle_atom3(nullptr), dihedral_atom1(nullptr), dihedral_atom2(nullptr),
+    dihedral_atom3(nullptr), dihedral_atom4(nullptr), improper_atom1(nullptr),
+    improper_atom2(nullptr), improper_atom3(nullptr), improper_atom4(nullptr)
 {
 }
 
diff --git a/src/KOKKOS/atom_vec_kokkos.h b/src/KOKKOS/atom_vec_kokkos.h
index 0dac92cd33b..a8e9b7217af 100644
--- a/src/KOKKOS/atom_vec_kokkos.h
+++ b/src/KOKKOS/atom_vec_kokkos.h
@@ -101,39 +101,41 @@ class AtomVecKokkos : virtual public AtomVec {
 
   // Bonus functions
 
-  virtual void pack_comm_bonus_kokkos(const int &n, const DAT::tdual_int_1d &list,
-                                      const DAT::tdual_double_2d_lr &buf, int vel_flag = 0) {}
-
-  virtual void unpack_comm_bonus_kokkos(const int &n, const int &nfirst,
-                                        const DAT::tdual_double_2d_lr &buf, int vel_flag = 0) {}
-
-  virtual void pack_comm_self_bonus_kokkos(const int &n, const DAT::tdual_int_1d &list,
-                                           const int nfirst) {}
-
-  virtual void pack_comm_self_fused_bonus_kokkos(const int &n,
-                                           const DAT::tdual_int_2d_lr &list,
-                                           const DAT::tdual_int_1d &sendnum_scan,
-                                           const DAT::tdual_int_1d &firstrecv,
-                                           const DAT::tdual_int_1d &g2l) {}
-
-  virtual void pack_border_bonus_kokkos(int n, DAT::tdual_int_1d k_sendlist,
-                                        DAT::tdual_double_2d_lr &buf,
-                                        ExecutionSpace space, int vel_flag = 0) {}
-
-  virtual void unpack_border_bonus_kokkos(const int &n, const int &nfirst,
-                                          const DAT::tdual_double_2d_lr &buf,
-                                          ExecutionSpace space, int vel_flag = 0) {}
-
-  virtual void pack_exchange_bonus_kokkos(const int &nsend, DAT::tdual_double_2d_lr &buf,
-                                          DAT::tdual_int_1d k_sendlist,
-                                          DAT::tdual_int_1d k_copylist,
-                                          DAT::tdual_int_1d k_copylist_bonus,
-                                          ExecutionSpace space) {}
-
-  virtual void unpack_exchange_bonus_kokkos(DAT::tdual_double_2d_lr &k_buf,
-                                            int nrecv,
-                                            ExecutionSpace space,
-                                            DAT::tdual_int_1d &k_indices) {}
+  virtual void pack_comm_bonus_kokkos(const int & /*n*/, const DAT::tdual_int_1d & /*list*/,
+                                      const DAT::tdual_double_2d_lr & /*buf*/,
+                                      int /*vel_flag*/ = 0) {}
+
+  virtual void unpack_comm_bonus_kokkos(const int & /*n*/, const int & /*nfirst*/,
+                                        const DAT::tdual_double_2d_lr & /*buf*/,
+                                        int /*vel_flag*/ = 0) {}
+
+  virtual void pack_comm_self_bonus_kokkos(const int & /*n*/, const DAT::tdual_int_1d & /*list*/,
+                                           const int /*nfirst*/) {}
+
+  virtual void pack_comm_self_fused_bonus_kokkos(const int & /*n*/,
+                                           const DAT::tdual_int_2d_lr & /*list*/,
+                                           const DAT::tdual_int_1d & /*sendnum_scan*/,
+                                           const DAT::tdual_int_1d & /*firstrecv*/,
+                                           const DAT::tdual_int_1d & /*g2l*/) {}
+
+  virtual void pack_border_bonus_kokkos(int /*n*/, DAT::tdual_int_1d /*k_sendlist*/,
+                                        DAT::tdual_double_2d_lr & /*buf*/,
+                                        ExecutionSpace /*space*/, int /*vel_flag*/ = 0) {}
+
+  virtual void unpack_border_bonus_kokkos(const int & /*n*/, const int & /*nfirst*/,
+                                          const DAT::tdual_double_2d_lr & /*buf*/,
+                                          ExecutionSpace /*space*/, int /*vel_flag*/ = 0) {}
+
+  virtual void pack_exchange_bonus_kokkos(const int & /*nsend*/, DAT::tdual_double_2d_lr & /*buf*/,
+                                          DAT::tdual_int_1d /*k_sendlist*/,
+                                          DAT::tdual_int_1d /*k_copylist*/,
+                                          DAT::tdual_int_1d /*k_copylist_bonus*/,
+                                          ExecutionSpace /*space*/) {}
+
+  virtual void unpack_exchange_bonus_kokkos(DAT::tdual_double_2d_lr & /*k_buf*/,
+                                            int /*nrecv*/,
+                                            ExecutionSpace /*space*/,
+                                            DAT::tdual_int_1d & /*k_indices*/) {}
 
 
   // 'status' functions used in CommKokkos::exchange_device() for bonus data
diff --git a/src/KOKKOS/atom_vec_molecular_kokkos.cpp b/src/KOKKOS/atom_vec_molecular_kokkos.cpp
index ae72ea7b164..5c74cb917f6 100644
--- a/src/KOKKOS/atom_vec_molecular_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_molecular_kokkos.cpp
@@ -27,8 +27,12 @@ using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
 
-AtomVecMolecularKokkos::AtomVecMolecularKokkos(LAMMPS *lmp) : AtomVec(lmp),
-AtomVecKokkos(lmp), AtomVecMolecular(lmp)
+AtomVecMolecularKokkos::AtomVecMolecularKokkos(LAMMPS *lmp) :
+    AtomVec(lmp), AtomVecKokkos(lmp), AtomVecMolecular(lmp), molecule(nullptr), special(nullptr),
+    bond_atom(nullptr), angle_atom1(nullptr), angle_atom2(nullptr), angle_atom3(nullptr),
+    dihedral_atom1(nullptr), dihedral_atom2(nullptr), dihedral_atom3(nullptr),
+    dihedral_atom4(nullptr), improper_atom1(nullptr), improper_atom2(nullptr),
+    improper_atom3(nullptr), improper_atom4(nullptr)
 {
 }
 
diff --git a/src/KOKKOS/atom_vec_sphere_kokkos.cpp b/src/KOKKOS/atom_vec_sphere_kokkos.cpp
index 83a8ff37ff4..a40a246daec 100644
--- a/src/KOKKOS/atom_vec_sphere_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_sphere_kokkos.cpp
@@ -30,8 +30,8 @@ using namespace MathConst;
 
 /* ---------------------------------------------------------------------- */
 
-AtomVecSphereKokkos::AtomVecSphereKokkos(LAMMPS *lmp) : AtomVec(lmp),
-AtomVecKokkos(lmp), AtomVecSphere(lmp)
+AtomVecSphereKokkos::AtomVecSphereKokkos(LAMMPS *lmp) :
+    AtomVec(lmp), AtomVecKokkos(lmp), AtomVecSphere(lmp), torque(nullptr)
 {
 }
 
diff --git a/src/KOKKOS/bond_class2_kokkos.cpp b/src/KOKKOS/bond_class2_kokkos.cpp
index 6f25bc5cecc..e27a31d4abb 100644
--- a/src/KOKKOS/bond_class2_kokkos.cpp
+++ b/src/KOKKOS/bond_class2_kokkos.cpp
@@ -276,10 +276,10 @@ void BondClass2Kokkos<DeviceType>::read_restart(FILE *fp)
   BondClass2::read_restart(fp);
 
   int n = atom->nbondtypes;
-  DAT::tdual_kkfloat_1d k_k2("BondClass2::k2",n+1);
-  DAT::tdual_kkfloat_1d k_k3("BondClass2::k3",n+1);
-  DAT::tdual_kkfloat_1d k_k4("BondClass2::k4",n+1);
-  DAT::tdual_kkfloat_1d k_r0("BondClass2::r0",n+1);
+  k_k2 = DAT::tdual_kkfloat_1d("BondClass2::k2",n+1);
+  k_k3 = DAT::tdual_kkfloat_1d("BondClass2::k3",n+1);
+  k_k4 = DAT::tdual_kkfloat_1d("BondClass2::k4",n+1);
+  k_r0 = DAT::tdual_kkfloat_1d("BondClass2::r0",n+1);
 
   d_k2 = k_k2.template view<DeviceType>();
   d_k3 = k_k3.template view<DeviceType>();
diff --git a/src/KOKKOS/bond_quartic_kokkos.cpp b/src/KOKKOS/bond_quartic_kokkos.cpp
index 38d12ae402c..14058d8a142 100644
--- a/src/KOKKOS/bond_quartic_kokkos.cpp
+++ b/src/KOKKOS/bond_quartic_kokkos.cpp
@@ -19,6 +19,7 @@
 #include "bond_quartic_kokkos.h"
 
 #include "atom_kokkos.h"
+#include "kokkos.h"
 #include "atom_masks.h"
 #include "comm.h"
 #include "force.h"
@@ -44,6 +45,15 @@ BondQuarticKokkos<DeviceType>::BondQuarticKokkos(LAMMPS *lmp) : BondQuartic(lmp)
   execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
   datamask_read = X_MASK | F_MASK | ENERGY_MASK | VIRIAL_MASK;
   datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK;
+
+  // this style breaks bonds and corrects the 1-4 pair interaction on the host,
+  // in the middle of its own compute(), which means copying the forces to the
+  // host and back again.  The overlap path keeps a separate host force buffer,
+  // zeroed and filled by the host executing styles alone and merged into the
+  // device buffer afterwards, and a copy in either direction from here lands
+  // in the middle of that.  Turn the overlap off while this style is in use,
+  // as bond/hybrid does for a host executing sub-style.
+  lmp->kokkos->allow_overlap = 0;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -90,6 +100,13 @@ void BondQuarticKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   k_rc.template sync<DeviceType>();
   k_u0.template sync<DeviceType>();
 
+  // the kernel adds to the forces and the host pass below then copies them
+  // away and back, so they have to be current on this side before it runs
+  // whatever the caller did; on any path that reaches compute() without the
+  // integrator's own sync, claiming the device side after the kernel would
+  // otherwise collide with a pending host modification
+  atomKK->sync(execution_space,X_MASK|F_MASK);
+
   x = atomKK->k_x.template view<DeviceType>();
   f = atomKK->k_f.template view<DeviceType>();
   neighborKK->k_bondlist.template sync<DeviceType>();
diff --git a/src/KOKKOS/bond_table_kokkos.cpp b/src/KOKKOS/bond_table_kokkos.cpp
new file mode 100644
index 00000000000..77106780222
--- /dev/null
+++ b/src/KOKKOS/bond_table_kokkos.cpp
@@ -0,0 +1,385 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "bond_table_kokkos.h"
+
+#include "atom_kokkos.h"
+#include "atom_masks.h"
+#include "comm.h"
+#include "error.h"
+#include "force.h"
+#include "kokkos.h"
+#include "memory_kokkos.h"
+#include "neighbor_kokkos.h"
+
+#include <cmath>
+
+using namespace LAMMPS_NS;
+
+static constexpr int LINEAR_STYLE = 1;
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+BondTableKokkos<DeviceType>::BondTableKokkos(LAMMPS *lmp) : BondTable(lmp)
+{
+  kokkosable = 1;
+
+  atomKK = (AtomKokkos *) atom;
+  neighborKK = (NeighborKokkos *) neighbor;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = X_MASK | F_MASK | ENERGY_MASK | VIRIAL_MASK;
+  datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK;
+
+  k_error_flag = DAT::tdual_int_scalar("BondTable::error_flag");
+  d_error_flag = k_error_flag.template view<DeviceType>();
+  h_error_flag = k_error_flag.view_host();
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+BondTableKokkos<DeviceType>::~BondTableKokkos()
+{
+  if (copymode) return;
+
+  memoryKK->destroy_kokkos(k_eatom,eatom);
+  memoryKK->destroy_kokkos(k_vatom,vatom);
+}
+
+/* ----------------------------------------------------------------------
+   copy the tabulated data built on the host by compute_table() into
+   device views.  this runs once per setup, after every coeff() call, so
+   restarts and repeated pair_coeff commands are covered
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void BondTableKokkos<DeviceType>::setup_tables()
+{
+  const int n = atom->nbondtypes;
+
+  k_tabindex = DAT::tdual_int_1d("BondTable::tabindex",n+1);
+  k_lo = DAT::tdual_kkfloat_1d("BondTable::lo",ntables);
+  k_invdelta = DAT::tdual_kkfloat_1d("BondTable::invdelta",ntables);
+  k_deltasq6 = DAT::tdual_kkfloat_1d("BondTable::deltasq6",ntables);
+
+  // the arrays carry one extra element so that the spline branch can read
+  // itable+1 at the last bin, where its weight is exactly zero
+
+  k_r = DAT::tdual_kkfloat_2d("BondTable::r",ntables,tablength+1);
+  k_e = DAT::tdual_kkfloat_2d("BondTable::e",ntables,tablength+1);
+  k_de = DAT::tdual_kkfloat_2d("BondTable::de",ntables,tablength+1);
+  k_f = DAT::tdual_kkfloat_2d("BondTable::f",ntables,tablength+1);
+  k_df = DAT::tdual_kkfloat_2d("BondTable::df",ntables,tablength+1);
+  k_e2 = DAT::tdual_kkfloat_2d("BondTable::e2",ntables,tablength+1);
+  k_f2 = DAT::tdual_kkfloat_2d("BondTable::f2",ntables,tablength+1);
+
+  for (int i = 1; i <= n; i++) k_tabindex.view_host()(i) = tabindex[i];
+
+  for (int m = 0; m < ntables; m++) {
+    const Table *tb = &tables[m];
+    k_lo.view_host()(m) = static_cast<KK_FLOAT>(tb->lo);
+    k_invdelta.view_host()(m) = static_cast<KK_FLOAT>(tb->invdelta);
+    k_deltasq6.view_host()(m) = static_cast<KK_FLOAT>(tb->deltasq6);
+    for (int i = 0; i < tablength; i++) {
+      k_r.view_host()(m,i) = static_cast<KK_FLOAT>(tb->r[i]);
+      k_e.view_host()(m,i) = static_cast<KK_FLOAT>(tb->e[i]);
+      k_de.view_host()(m,i) = static_cast<KK_FLOAT>(tb->de[i]);
+      k_f.view_host()(m,i) = static_cast<KK_FLOAT>(tb->f[i]);
+      k_df.view_host()(m,i) = static_cast<KK_FLOAT>(tb->df[i]);
+      k_e2.view_host()(m,i) = static_cast<KK_FLOAT>(tb->e2[i]);
+      k_f2.view_host()(m,i) = static_cast<KK_FLOAT>(tb->f2[i]);
+    }
+  }
+
+  k_tabindex.modify_host(); k_tabindex.template sync<DeviceType>();
+  k_lo.modify_host(); k_lo.template sync<DeviceType>();
+  k_invdelta.modify_host(); k_invdelta.template sync<DeviceType>();
+  k_deltasq6.modify_host(); k_deltasq6.template sync<DeviceType>();
+  k_r.modify_host(); k_r.template sync<DeviceType>();
+  k_e.modify_host(); k_e.template sync<DeviceType>();
+  k_de.modify_host(); k_de.template sync<DeviceType>();
+  k_f.modify_host(); k_f.template sync<DeviceType>();
+  k_df.modify_host(); k_df.template sync<DeviceType>();
+  k_e2.modify_host(); k_e2.template sync<DeviceType>();
+  k_f2.modify_host(); k_f2.template sync<DeviceType>();
+
+  d_tabindex = k_tabindex.template view<DeviceType>();
+  d_lo = k_lo.template view<DeviceType>();
+  d_invdelta = k_invdelta.template view<DeviceType>();
+  d_deltasq6 = k_deltasq6.template view<DeviceType>();
+  d_r = k_r.template view<DeviceType>();
+  d_e = k_e.template view<DeviceType>();
+  d_de = k_de.template view<DeviceType>();
+  d_f = k_f.template view<DeviceType>();
+  d_df = k_df.template view<DeviceType>();
+  d_e2 = k_e2.template view<DeviceType>();
+  d_f2 = k_f2.template view<DeviceType>();
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void BondTableKokkos<DeviceType>::init_style()
+{
+  BondTable::init_style();
+
+  setup_tables();
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void BondTableKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
+{
+  eflag = eflag_in;
+  vflag = vflag_in;
+
+  ev_init(eflag,vflag,0);
+
+  // reallocate per-atom arrays if necessary
+
+  if (eflag_atom) {
+    if ((int)k_eatom.extent(0) < maxeatom) {
+      memoryKK->destroy_kokkos(k_eatom,eatom);
+      memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"bond:eatom");
+      d_eatom = k_eatom.template view<DeviceType>();
+    } else Kokkos::deep_copy(d_eatom,0.0);
+  }
+  if (vflag_atom) {
+    if ((int)k_vatom.extent(0) < maxvatom) {
+      memoryKK->destroy_kokkos(k_vatom,vatom);
+      memoryKK->create_kokkos(k_vatom,vatom,maxvatom,"bond:vatom");
+      d_vatom = k_vatom.template view<DeviceType>();
+    } else Kokkos::deep_copy(d_vatom,0.0);
+  }
+
+  atomKK->sync(execution_space,datamask_read);
+  if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
+  else atomKK->modified(execution_space,F_MASK);
+
+  x = atomKK->k_x.template view<DeviceType>();
+  f = atomKK->k_f.template view<DeviceType>();
+  neighborKK->k_bondlist.template sync<DeviceType>();
+  bondlist = neighborKK->k_bondlist.template view<DeviceType>();
+  int nbondlist = neighborKK->nbondlist;
+  nlocal = atom->nlocal;
+  newton_bond = force->newton_bond;
+
+  h_error_flag() = 0;
+  k_error_flag.modify_host();
+  k_error_flag.template sync<DeviceType>();
+
+  copymode = 1;
+
+  EV_FLOAT ev;
+
+  if (evflag) {
+    if (newton_bond) {
+      Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagBondTableCompute<1,1> >(0,nbondlist),*this,ev);
+    } else {
+      Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagBondTableCompute<0,1> >(0,nbondlist),*this,ev);
+    }
+  } else {
+    if (newton_bond) {
+      Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagBondTableCompute<1,0> >(0,nbondlist),*this);
+    } else {
+      Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagBondTableCompute<0,0> >(0,nbondlist),*this);
+    }
+  }
+
+  // error check
+
+  k_error_flag.template modify<DeviceType>();
+  k_error_flag.sync_host();
+  if (h_error_flag() == 1)
+    error->one(FLERR,"Bond length < table inner cutoff");
+  else if (h_error_flag() == 2)
+    error->one(FLERR,"Bond length > table outer cutoff");
+
+  if (eflag_global) energy += static_cast<double>(ev.evdwl);
+  if (vflag_global) {
+    virial[0] += static_cast<double>(ev.v[0]);
+    virial[1] += static_cast<double>(ev.v[1]);
+    virial[2] += static_cast<double>(ev.v[2]);
+    virial[3] += static_cast<double>(ev.v[3]);
+    virial[4] += static_cast<double>(ev.v[4]);
+    virial[5] += static_cast<double>(ev.v[5]);
+  }
+
+  if (eflag_atom) {
+    k_eatom.template modify<DeviceType>();
+    k_eatom.sync_host();
+  }
+
+  if (vflag_atom) {
+    k_vatom.template modify<DeviceType>();
+    k_vatom.sync_host();
+  }
+
+  copymode = 0;
+}
+
+/* ----------------------------------------------------------------------
+   device version of BondTable::uf_lookup()
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void BondTableKokkos<DeviceType>::uf_lookup_kk(const int &type, const KK_FLOAT &x_in,
+                                               KK_FLOAT &u, KK_FLOAT &mdu) const
+{
+  u = mdu = static_cast<KK_FLOAT>(0.0);
+
+  const int tb = d_tabindex[type];
+  const KK_FLOAT lo = d_lo[tb];
+  const KK_FLOAT invdelta = d_invdelta[tb];
+  const int itable = static_cast<int>((x_in - lo) * invdelta);
+
+  if (itable < 0) { d_error_flag() = 1; return; }
+  if (itable >= tablength) { d_error_flag() = 2; return; }
+
+  const KK_FLOAT b = (x_in - d_r(tb,itable)) * invdelta;
+
+  if (tabstyle == LINEAR_STYLE) {
+    u = d_e(tb,itable) + b * d_de(tb,itable);
+    mdu = d_f(tb,itable) + b * d_df(tb,itable);
+  } else {
+    const KK_FLOAT a = static_cast<KK_FLOAT>(1.0) - b;
+    const KK_FLOAT deltasq6 = d_deltasq6[tb];
+    u = a * d_e(tb,itable) + b * d_e(tb,itable+1) +
+        ((a*a*a - a) * d_e2(tb,itable) + (b*b*b - b) * d_e2(tb,itable+1)) * deltasq6;
+    mdu = a * d_f(tb,itable) + b * d_f(tb,itable+1) +
+        ((a*a*a - a) * d_f2(tb,itable) + (b*b*b - b) * d_f2(tb,itable+1)) * deltasq6;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+template<int NEWTON_BOND, int EVFLAG>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void BondTableKokkos<DeviceType>::operator()(TagBondTableCompute<NEWTON_BOND,EVFLAG>, const int &n, EV_FLOAT& ev) const {
+
+  const int i1 = bondlist(n,0);
+  const int i2 = bondlist(n,1);
+  const int type = bondlist(n,2);
+
+  const KK_FLOAT delx = x(i1,0) - x(i2,0);
+  const KK_FLOAT dely = x(i1,1) - x(i2,1);
+  const KK_FLOAT delz = x(i1,2) - x(i2,2);
+
+  const KK_FLOAT rsq = delx*delx + dely*dely + delz*delz;
+  const KK_FLOAT r = Kokkos::sqrt(rsq);
+
+  // force & energy
+
+  KK_FLOAT u,mdu;
+  uf_lookup_kk(type,r,u,mdu);
+
+  const KK_FLOAT fbond = mdu / r;
+  const KK_FLOAT ebond = u;
+
+  // apply force to each of 2 atoms
+
+  if (NEWTON_BOND || i1 < nlocal) {
+    f(i1,0) += static_cast<KK_ACC_FLOAT>(delx*fbond);
+    f(i1,1) += static_cast<KK_ACC_FLOAT>(dely*fbond);
+    f(i1,2) += static_cast<KK_ACC_FLOAT>(delz*fbond);
+  }
+
+  if (NEWTON_BOND || i2 < nlocal) {
+    f(i2,0) -= static_cast<KK_ACC_FLOAT>(delx*fbond);
+    f(i2,1) -= static_cast<KK_ACC_FLOAT>(dely*fbond);
+    f(i2,2) -= static_cast<KK_ACC_FLOAT>(delz*fbond);
+  }
+
+  if (EVFLAG) ev_tally(ev,i1,i2,ebond,fbond,delx,dely,delz);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+template<int NEWTON_BOND, int EVFLAG>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void BondTableKokkos<DeviceType>::operator()(TagBondTableCompute<NEWTON_BOND,EVFLAG>, const int &n) const {
+  EV_FLOAT ev;
+  this->template operator()<NEWTON_BOND,EVFLAG>(TagBondTableCompute<NEWTON_BOND,EVFLAG>(), n, ev);
+}
+
+/* ----------------------------------------------------------------------
+   tally energy and virial into global and per-atom accumulators
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void BondTableKokkos<DeviceType>::ev_tally(EV_FLOAT &ev, const int &i, const int &j,
+      const KK_FLOAT &ebond, const KK_FLOAT &fbond, const KK_FLOAT &delx,
+                const KK_FLOAT &dely, const KK_FLOAT &delz) const
+{
+  if (eflag_either) {
+    if (eflag_global) {
+      if (newton_bond) ev.evdwl += static_cast<KK_ACC_FLOAT>(ebond);
+      else {
+        KK_ACC_FLOAT ebondhalf = static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.5)*ebond);
+        if (i < nlocal) ev.evdwl += ebondhalf;
+        if (j < nlocal) ev.evdwl += ebondhalf;
+      }
+    }
+    if (eflag_atom) {
+      KK_ACC_FLOAT ebondhalf = static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.5)*ebond);
+      if (newton_bond || i < nlocal) d_eatom[i] += ebondhalf;
+      if (newton_bond || j < nlocal) d_eatom[j] += ebondhalf;
+    }
+  }
+
+  if (vflag_either) {
+    KK_ACC_FLOAT v_half_acc[6];
+    v_half_acc[0] = static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.5)*delx*delx*fbond);
+    v_half_acc[1] = static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.5)*dely*dely*fbond);
+    v_half_acc[2] = static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.5)*delz*delz*fbond);
+    v_half_acc[3] = static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.5)*delx*dely*fbond);
+    v_half_acc[4] = static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.5)*delx*delz*fbond);
+    v_half_acc[5] = static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.5)*dely*delz*fbond);
+
+    if (vflag_global) {
+      if (newton_bond) {
+        for (int k = 0; k < 6; k++) ev.v[k] += static_cast<KK_ACC_FLOAT>(2.0)*v_half_acc[k];
+      } else {
+        if (i < nlocal) for (int k = 0; k < 6; k++) ev.v[k] += v_half_acc[k];
+        if (j < nlocal) for (int k = 0; k < 6; k++) ev.v[k] += v_half_acc[k];
+      }
+    }
+
+    if (vflag_atom) {
+      if (newton_bond || i < nlocal)
+        for (int k = 0; k < 6; k++) d_vatom(i,k) += v_half_acc[k];
+      if (newton_bond || j < nlocal)
+        for (int k = 0; k < 6; k++) d_vatom(j,k) += v_half_acc[k];
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+namespace LAMMPS_NS {
+template class BondTableKokkos<LMPDeviceType>;
+#ifdef LMP_KOKKOS_GPU
+template class BondTableKokkos<LMPHostType>;
+#endif
+}
diff --git a/src/KOKKOS/bond_table_kokkos.h b/src/KOKKOS/bond_table_kokkos.h
new file mode 100644
index 00000000000..029dba20cb4
--- /dev/null
+++ b/src/KOKKOS/bond_table_kokkos.h
@@ -0,0 +1,106 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef BOND_CLASS
+// clang-format off
+BondStyle(table/kk,BondTableKokkos<LMPDeviceType>);
+BondStyle(table/kk/device,BondTableKokkos<LMPDeviceType>);
+BondStyle(table/kk/host,BondTableKokkos<LMPHostType>);
+// clang-format on
+#else
+
+// clang-format off
+#ifndef LMP_BOND_TABLE_KOKKOS_H
+#define LMP_BOND_TABLE_KOKKOS_H
+
+#include "bond_table.h"
+#include "kokkos_type.h"
+
+namespace LAMMPS_NS {
+
+template<int NEWTON_BOND, int EVFLAG>
+struct TagBondTableCompute{};
+
+template<class DeviceType>
+class BondTableKokkos : public BondTable {
+
+ public:
+  typedef DeviceType device_type;
+  typedef ArrayTypes<DeviceType> AT;
+  typedef EV_FLOAT value_type;
+
+  BondTableKokkos(class LAMMPS *);
+  ~BondTableKokkos() override;
+  void compute(int, int) override;
+  void init_style() override;
+
+  template<int NEWTON_BOND, int EVFLAG>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagBondTableCompute<NEWTON_BOND,EVFLAG>, const int&, EV_FLOAT&) const;
+
+  template<int NEWTON_BOND, int EVFLAG>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagBondTableCompute<NEWTON_BOND,EVFLAG>, const int&) const;
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void uf_lookup_kk(const int &type, const KK_FLOAT &x, KK_FLOAT &u, KK_FLOAT &mdu) const;
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void ev_tally(EV_FLOAT &ev, const int &i, const int &j,
+      const KK_FLOAT &ebond, const KK_FLOAT &fbond, const KK_FLOAT &delx,
+                const KK_FLOAT &dely, const KK_FLOAT &delz) const;
+
+ protected:
+
+  class NeighborKokkos *neighborKK;
+
+  typename AT::t_kkfloat_1d_3_lr_randomread x;
+  typename Kokkos::View<KK_ACC_FLOAT*[3],DAT::t_kkacc_1d_3::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<Kokkos::Atomic> > f;
+  typename AT::t_int_2d_lr bondlist;
+
+  typedef typename KKDevice<DeviceType>::value KKDeviceType;
+  TransformView<KK_ACC_FLOAT*,double*,Kokkos::LayoutRight,KKDeviceType> k_eatom;
+  TransformView<KK_ACC_FLOAT*[6],double*[6],LMPDeviceLayout,KKDeviceType> k_vatom;
+  Kokkos::View<KK_ACC_FLOAT*,Kokkos::LayoutRight,KKDeviceType,Kokkos::MemoryTraits<Kokkos::Atomic>> d_eatom;
+  Kokkos::View<KK_ACC_FLOAT*[6],LMPDeviceLayout,KKDeviceType,Kokkos::MemoryTraits<Kokkos::Atomic>> d_vatom;
+
+  int nlocal,newton_bond;
+  int eflag,vflag;
+
+  // device copies of the tabulated data.  the per-table scalars and the
+  // tablength-long arrays are packed into views indexed by table number,
+  // so the kernel only needs tabindex[type] to reach them
+
+  DAT::tdual_int_1d k_tabindex;
+  DAT::tdual_kkfloat_1d k_lo, k_invdelta, k_deltasq6;
+  DAT::tdual_kkfloat_2d k_r, k_e, k_de, k_f, k_df, k_e2, k_f2;
+
+  typename AT::t_int_1d d_tabindex;
+  typename AT::t_kkfloat_1d d_lo, d_invdelta, d_deltasq6;
+  typename AT::t_kkfloat_2d d_r, d_e, d_de, d_f, d_df, d_e2, d_f2;
+
+  DAT::tdual_int_scalar k_error_flag;
+  typename AT::t_int_scalar d_error_flag;
+  HAT::t_int_scalar h_error_flag;
+
+  void setup_tables();
+};
+
+}
+
+#endif
+#endif
diff --git a/src/KOKKOS/comm_kokkos.cpp b/src/KOKKOS/comm_kokkos.cpp
index bf2ebe74171..d78f47ab0d1 100644
--- a/src/KOKKOS/comm_kokkos.cpp
+++ b/src/KOKKOS/comm_kokkos.cpp
@@ -733,7 +733,14 @@ void CommKokkos::reverse_comm(Compute *compute, int size)
 
 void CommKokkos::forward_comm(Pair *pair, int size)
 {
-  if (pair->execution_space == Host || pair->execution_space == HostKK || forward_pair_comm_legacy) {
+  // a pair style that runs on the device but does not implement the KOKKOS
+  // packing (e.g. pair hybrid/scaled, which communicates its scale factors
+  // through the plain buffers) has to take the host path as well
+
+  KokkosBase *pairKKBase = dynamic_cast<KokkosBase *>(pair);
+
+  if (pair->execution_space == Host || pair->execution_space == HostKK ||
+      forward_pair_comm_legacy || !pairKKBase) {
     k_sendlist.sync_host();
     CommBrick::forward_comm(pair, size);
   } else {
@@ -1972,6 +1979,8 @@ void CommKokkos::forward_comm_array(int nsize, double **array)
 
 #ifdef LMP_KOKKOS_GPU
 namespace LAMMPS_NS {
+template void CommKokkos::forward_comm_device<LMPDeviceType>(Fix *, int);
+template void CommKokkos::reverse_comm_device<LMPDeviceType>(Fix *, int);
 template void CommKokkos::forward_comm_device<LMPHostType>(Fix *, int);
 template void CommKokkos::reverse_comm_device<LMPHostType>(Fix *, int);
 }
diff --git a/src/KOKKOS/comm_tiled_kokkos.cpp b/src/KOKKOS/comm_tiled_kokkos.cpp
index abfc1884bfe..d3d2cc6c632 100644
--- a/src/KOKKOS/comm_tiled_kokkos.cpp
+++ b/src/KOKKOS/comm_tiled_kokkos.cpp
@@ -165,7 +165,7 @@ void CommTiledKokkos::forward_comm_device()
                         firstrecv[iswap][nrecv],pbc_flag[iswap][nsend],pbc[iswap][nsend]);
       }
       if (recvother[iswap]) {
-        MPI_Waitall(nrecv,requests,MPI_STATUS_IGNORE);
+        MPI_Waitall(nrecv,requests,MPI_STATUSES_IGNORE);
         DeviceType().fence();
       }
 
@@ -435,7 +435,14 @@ void CommTiledKokkos::borders()
 
 void CommTiledKokkos::forward_comm(Pair *pair, int size)
 {
-  if (pair->execution_space == Host || pair->execution_space == HostKK || forward_pair_comm_legacy) {
+  // a pair style that runs on the device but does not implement the KOKKOS
+  // packing (e.g. pair hybrid/scaled, which communicates its scale factors
+  // through the plain buffers) has to take the host path as well
+
+  KokkosBase *pairKKBase = dynamic_cast<KokkosBase *>(pair);
+
+  if (pair->execution_space == Host || pair->execution_space == HostKK ||
+      forward_pair_comm_legacy || !pairKKBase) {
     k_sendlist.sync_host();
     CommTiled::forward_comm(pair, size);
   } else {
@@ -512,6 +519,9 @@ void CommTiledKokkos::forward_comm_device(Pair *pair, int size)
           k_buf_send_pair.sync_host();
         }
         DeviceType().fence();
+        // take the pointer after the pack, which may have resized the buffer
+        buf_send_pair = lmp->kokkos->gpu_aware_flag ? k_buf_send_pair.view<DeviceType>().data()
+                                                    : k_buf_send_pair.view_host().data();
         MPI_Send(buf_send_pair,n,MPI_DOUBLE,sendproc[iswap][i],0,world);
       }
     }
@@ -525,7 +535,7 @@ void CommTiledKokkos::forward_comm_device(Pair *pair, int size)
     }
 
     if (recvother[iswap]) {
-      MPI_Waitall(nrecv,requests,MPI_STATUS_IGNORE);
+      MPI_Waitall(nrecv,requests,MPI_STATUSES_IGNORE);
       DeviceType().fence();
       if (!lmp->kokkos->gpu_aware_flag) {
         k_buf_recv_pair.modify_host();
@@ -570,8 +580,8 @@ void CommTiledKokkos::reverse_comm_device(Pair *pair, int size)
 {
   int i,n,nsize,nsend,nrecv;
 
-  if (size) nsize = MAX(pair->comm_reverse, pair->comm_reverse_off);
-  else nsize = pair->comm_reverse;
+  if (size) nsize = size;
+  else nsize = MAX(pair->comm_reverse, pair->comm_reverse_off);
 
   KokkosBase* pairKKBase = dynamic_cast<KokkosBase*>(pair);
 
@@ -630,6 +640,9 @@ void CommTiledKokkos::reverse_comm_device(Pair *pair, int size)
           k_buf_send_pair.sync_host();
         }
         DeviceType().fence();
+        // take the pointer after the pack, which may have resized the buffer
+        buf_send_pair = lmp->kokkos->gpu_aware_flag ? k_buf_send_pair.view<DeviceType>().data()
+                                                    : k_buf_send_pair.view_host().data();
         MPI_Send(buf_send_pair,n,MPI_DOUBLE,recvproc[iswap][i],0,world);
       }
     }
@@ -643,7 +656,7 @@ void CommTiledKokkos::reverse_comm_device(Pair *pair, int size)
     }
 
     if (sendother[iswap]) {
-      MPI_Waitall(nsend,requests,MPI_STATUS_IGNORE);
+      MPI_Waitall(nsend,requests,MPI_STATUSES_IGNORE);
       DeviceType().fence();
       if (!lmp->kokkos->gpu_aware_flag) {
         k_buf_recv_pair.modify_host();
@@ -668,6 +681,12 @@ void CommTiledKokkos::grow_buf_pair(int n)
   max_buf_pair = n * BUFFACTOR;
   k_buf_send_pair.resize(max_buf_pair);
   k_buf_recv_pair.resize(max_buf_pair);
+
+  // resizing claims a side; these are scratch buffers that are filled
+  // before they are read, so drop the claim rather than leave it for the
+  // next modify_host() to collide with
+  k_buf_send_pair.clear_sync_state();
+  k_buf_recv_pair.clear_sync_state();
 }
 
 /* ----------------------------------------------------------------------
@@ -855,6 +874,12 @@ void CommTiledKokkos::grow_send_kokkos(int n, int flag, ExecutionSpace space)
                         atomKK->avecKK->size_border + atomKK->avecKK->size_velocity);
     else
       k_buf_send.resize(maxsend_border,atomKK->avecKK->size_border);
+
+    // the claim above only steers the resize to the side whose contents have
+    // to survive; after it this is a scratch buffer again, filled through raw
+    // pointers on whichever side does the packing, so drop the claim rather
+    // than leave it standing forever
+    k_buf_send.clear_sync_state();
   } else {
     if (ghost_velocity)
       MemoryKokkos::realloc_kokkos(k_buf_send,"comm:k_buf_send",maxsend_border,
diff --git a/src/KOKKOS/compute_ave_sphere_atom_kokkos.cpp b/src/KOKKOS/compute_ave_sphere_atom_kokkos.cpp
index ebc8f4a1cec..57967915a88 100644
--- a/src/KOKKOS/compute_ave_sphere_atom_kokkos.cpp
+++ b/src/KOKKOS/compute_ave_sphere_atom_kokkos.cpp
@@ -111,6 +111,7 @@ void ComputeAveSphereAtomKokkos<DeviceType>::compute_peratom()
   x = atomKK->k_x.view<DeviceType>();
   v = atomKK->k_v.view<DeviceType>();
   rmass = atomKK->k_rmass.view<DeviceType>();
+  atomKK->k_mass.sync<DeviceType>();
   mass = atomKK->k_mass.view<DeviceType>();
   type = atomKK->k_type.view<DeviceType>();
   mask = atomKK->k_mask.view<DeviceType>();
diff --git a/src/KOKKOS/compute_centro_atom_kokkos.cpp b/src/KOKKOS/compute_centro_atom_kokkos.cpp
new file mode 100644
index 00000000000..830c9bbab17
--- /dev/null
+++ b/src/KOKKOS/compute_centro_atom_kokkos.cpp
@@ -0,0 +1,400 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "compute_centro_atom_kokkos.h"
+
+#include "atom_kokkos.h"
+#include "atom_masks.h"
+#include "force.h"
+#include "memory_kokkos.h"
+#include "neigh_list_kokkos.h"
+#include "neigh_request.h"
+#include "neighbor.h"
+#include "pair.h"
+#include "update.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+ComputeCentroAtomKokkos<DeviceType>::ComputeCentroAtomKokkos(LAMMPS *lmp, int narg, char **arg) :
+  ComputeCentroAtom(lmp, narg, arg)
+{
+  kokkosable = 1;
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = X_MASK | MASK_MASK;
+  datamask_modify = EMPTY_MASK;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+ComputeCentroAtomKokkos<DeviceType>::~ComputeCentroAtomKokkos()
+{
+  if (copymode) return;
+
+  memoryKK->destroy_kokkos(k_centro,centro);
+  centro = nullptr;
+  if (axes_flag) {
+    memoryKK->destroy_kokkos(k_array_atom,array_atom);
+    array_atom = nullptr;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void ComputeCentroAtomKokkos<DeviceType>::init()
+{
+  ComputeCentroAtom::init();
+
+  // adjust neighbor list request for KOKKOS
+
+  auto request = neighbor->find_request(this);
+  request->set_kokkos_host(std::is_same_v<DeviceType,LMPHostType> &&
+                           !std::is_same_v<DeviceType,LMPDeviceType>);
+  request->set_kokkos_device(std::is_same_v<DeviceType,LMPDeviceType>);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void ComputeCentroAtomKokkos<DeviceType>::compute_peratom()
+{
+  invoked_peratom = update->ntimestep;
+
+  // grow centro array if necessary
+  // grow array_atom array if axes_flag set
+
+  if (atom->nmax > nmax) {
+    memoryKK->destroy_kokkos(k_centro,centro);
+    if (axes_flag) memoryKK->destroy_kokkos(k_array_atom,array_atom);
+    nmax = atom->nmax;
+    memoryKK->create_kokkos(k_centro,centro,nmax,"centro/atom:centro");
+    d_centro = k_centro.template view<DeviceType>();
+    if (!axes_flag) {
+      vector_atom = centro;
+    } else {
+      memoryKK->create_kokkos(k_array_atom,array_atom,nmax,size_peratom_cols,
+                              "centro/atom:array_atom");
+      d_array_atom = k_array_atom.template view<DeviceType>();
+    }
+  }
+
+  // invoke full neighbor list (will copy or build if necessary)
+
+  neighbor->build_one(list);
+
+  inum = list->inum;
+  auto *k_list = static_cast<NeighListKokkos<DeviceType>*>(list);
+  d_numneigh = k_list->d_numneigh;
+  d_neighbors = k_list->d_neighbors;
+  d_ilist = k_list->d_ilist;
+
+  nhalf = nnn / 2;
+  npairs = nnn * (nnn - 1) / 2;
+
+  // one distsq/nearest/pairs scratch row per atom
+
+  int maxneigh_kk = 0;
+  auto h_numneigh = Kokkos::create_mirror_view(d_numneigh);
+  Kokkos::deep_copy(h_numneigh,d_numneigh);
+  auto h_ilist = Kokkos::create_mirror_view(d_ilist);
+  Kokkos::deep_copy(h_ilist,d_ilist);
+  for (int ii = 0; ii < inum; ii++)
+    maxneigh_kk = MAX(maxneigh_kk,h_numneigh(h_ilist(ii)));
+  maxneigh = maxneigh_kk;
+
+  if ((int)d_distsq.extent(0) < inum || (int)d_distsq.extent(1) < maxneigh_kk) {
+    d_distsq = typename AT::t_kkfloat_2d("centro/atom:distsq",inum,maxneigh_kk);
+    d_nearest = typename AT::t_int_2d("centro/atom:nearest",inum,maxneigh_kk);
+  }
+  if ((int)d_pairs.extent(0) < inum || (int)d_pairs.extent(1) < npairs)
+    d_pairs = typename AT::t_kkfloat_2d("centro/atom:pairs",inum,npairs);
+
+  cutsq_kk = static_cast<KK_FLOAT>(force->pair->cutforce * force->pair->cutforce);
+  groupbit_kk = groupbit;
+
+  atomKK->sync(execution_space,datamask_read);
+  x = atomKK->k_x.template view<DeviceType>();
+  mask = atomKK->k_mask.template view<DeviceType>();
+
+  copymode = 1;
+
+  if (axes_flag)
+    Kokkos::parallel_for("ComputeCentroAtom",
+      Kokkos::RangePolicy<DeviceType, TagComputeCentroAtom<1> >(0,inum),*this);
+  else
+    Kokkos::parallel_for("ComputeCentroAtom",
+      Kokkos::RangePolicy<DeviceType, TagComputeCentroAtom<0> >(0,inum),*this);
+
+  copymode = 0;
+
+  k_centro.template modify<DeviceType>();
+  k_centro.sync_host();
+  if (axes_flag) {
+    k_array_atom.template modify<DeviceType>();
+    k_array_atom.sync_host();
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+template<int AXES>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void ComputeCentroAtomKokkos<DeviceType>::operator()(TagComputeCentroAtom<AXES>, const int &ii) const
+{
+  const int i = d_ilist[ii];
+
+  if (!(mask[i] & groupbit_kk)) {
+    d_centro[i] = static_cast<KK_FLOAT>(0.0);
+    if (AXES)
+      for (int m = 1; m < 10; m++) d_array_atom(i,m) = static_cast<KK_FLOAT>(0.0);
+    return;
+  }
+
+  const KK_FLOAT xtmp = x(i,0);
+  const KK_FLOAT ytmp = x(i,1);
+  const KK_FLOAT ztmp = x(i,2);
+  const int jnum = d_numneigh[i];
+
+  // distsq[] = squared distance to each neighbor inside the force cutoff
+  // nearest[] = the corresponding atom indices
+
+  int n = 0;
+  for (int jj = 0; jj < jnum; jj++) {
+    int j = d_neighbors(i,jj);
+    j &= NEIGHMASK;
+
+    const KK_FLOAT delx = xtmp - x(j,0);
+    const KK_FLOAT dely = ytmp - x(j,1);
+    const KK_FLOAT delz = ztmp - x(j,2);
+    const KK_FLOAT rsq = delx*delx + dely*dely + delz*delz;
+    if (rsq < cutsq_kk) {
+      d_distsq(ii,n) = rsq;
+      d_nearest(ii,n++) = j;
+    }
+  }
+
+  // fewer than nnn neighbors: centro = 0
+
+  if (n < nnn) {
+    d_centro[i] = static_cast<KK_FLOAT>(0.0);
+    if (AXES) {
+      for (int m = 1; m < 10; m++) d_array_atom(i,m) = static_cast<KK_FLOAT>(0.0);
+      d_array_atom(i,0) = static_cast<KK_FLOAT>(0.0);
+    }
+    return;
+  }
+
+  // put the nnn nearest neighbors in the first nnn slots
+
+  select2_kk(nnn,n,ii);
+
+  // R = Ri + Rj for each of npairs i,j pairs among the nnn neighbors
+
+  KK_FLOAT r1[3],r2[3];
+  KK_FLOAT rsq1 = cutsq_kk;
+  KK_FLOAT rsq2 = cutsq_kk;
+  if (AXES) {
+    r1[0] = r1[1] = r1[2] = static_cast<KK_FLOAT>(0.0);
+    r2[0] = r2[1] = r2[2] = static_cast<KK_FLOAT>(0.0);
+  }
+
+  n = 0;
+  for (int j = 0; j < nnn; j++) {
+    const int jj = d_nearest(ii,j);
+    for (int k = j+1; k < nnn; k++) {
+      const int kk = d_nearest(ii,k);
+      const KK_FLOAT delx = x(jj,0) + x(kk,0) - static_cast<KK_FLOAT>(2.0)*xtmp;
+      const KK_FLOAT dely = x(jj,1) + x(kk,1) - static_cast<KK_FLOAT>(2.0)*ytmp;
+      const KK_FLOAT delz = x(jj,2) + x(kk,2) - static_cast<KK_FLOAT>(2.0)*ztmp;
+      const KK_FLOAT rsq = delx*delx + dely*dely + delz*delz;
+      d_pairs(ii,n++) = rsq;
+
+      if (AXES) {
+
+        // rsq1, rsq2 are the two smallest R^2, r1 and r2 the matching Ri - Rj
+
+        if (rsq < rsq2) {
+          if (rsq < rsq1) {
+            rsq2 = rsq1;
+            r2[0] = r1[0]; r2[1] = r1[1]; r2[2] = r1[2];
+            rsq1 = rsq;
+            r1[0] = x(jj,0) - x(kk,0);
+            r1[1] = x(jj,1) - x(kk,1);
+            r1[2] = x(jj,2) - x(kk,2);
+          } else {
+            rsq2 = rsq;
+            r2[0] = x(jj,0) - x(kk,0);
+            r2[1] = x(jj,1) - x(kk,1);
+            r2[2] = x(jj,2) - x(kk,2);
+          }
+        }
+      }
+    }
+  }
+
+  if (AXES) {
+    KK_FLOAT r3[3];
+    r3[0] = r1[1]*r2[2] - r1[2]*r2[1];
+    r3[1] = r1[2]*r2[0] - r1[0]*r2[2];
+    r3[2] = r1[0]*r2[1] - r1[1]*r2[0];
+
+    KK_FLOAT s = Kokkos::sqrt(r1[0]*r1[0] + r1[1]*r1[1] + r1[2]*r1[2]);
+    s = static_cast<KK_FLOAT>(1.0)/s;
+    r1[0] *= s; r1[1] *= s; r1[2] *= s;
+    s = Kokkos::sqrt(r2[0]*r2[0] + r2[1]*r2[1] + r2[2]*r2[2]);
+    s = static_cast<KK_FLOAT>(1.0)/s;
+    r2[0] *= s; r2[1] *= s; r2[2] *= s;
+    s = Kokkos::sqrt(r3[0]*r3[0] + r3[1]*r3[1] + r3[2]*r3[2]);
+    s = static_cast<KK_FLOAT>(1.0)/s;
+    r3[0] *= s; r3[1] *= s; r3[2] *= s;
+
+    for (int m = 0; m < 3; m++) {
+      d_array_atom(i,1+m) = r1[m];
+      d_array_atom(i,4+m) = r2[m];
+      d_array_atom(i,7+m) = r3[m];
+    }
+  }
+
+  // the nhalf smallest pair distances sum to the centrosymmetry parameter
+
+  select_kk(nhalf,npairs,ii);
+
+  KK_FLOAT value = static_cast<KK_FLOAT>(0.0);
+  for (int j = 0; j < nhalf; j++) value += d_pairs(ii,j);
+  d_centro[i] = value;
+
+  if (AXES) d_array_atom(i,0) = value;
+}
+
+/* ----------------------------------------------------------------------
+   device version of ComputeCentroAtom::select(), operating on one row of
+   the per-atom pairs scratch
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void ComputeCentroAtomKokkos<DeviceType>::select_kk(int k, int n, int ii) const
+{
+  int i,ir,j,l,mid;
+  KK_FLOAT a,tmp;
+
+  auto arr = Kokkos::subview(d_pairs, ii, Kokkos::ALL);
+
+  l = 0;
+  ir = n-1;
+  while (true) {
+    if (ir <= l+1) {
+      if (ir == l+1 && arr[ir] < arr[l]) { tmp = arr[l]; arr[l] = arr[ir]; arr[ir] = tmp; }
+      return;
+    } else {
+      mid = ((l+ir+2) >> 1) - 1;
+      tmp = arr[mid]; arr[mid] = arr[l+1]; arr[l+1] = tmp;
+      if (arr[l] > arr[ir]) { tmp = arr[l]; arr[l] = arr[ir]; arr[ir] = tmp; }
+      if (arr[l+1] > arr[ir]) { tmp = arr[l+1]; arr[l+1] = arr[ir]; arr[ir] = tmp; }
+      if (arr[l] > arr[l+1]) { tmp = arr[l]; arr[l] = arr[l+1]; arr[l+1] = tmp; }
+      i = l+1;
+      j = ir;
+      a = arr[l+1];
+      while (true) {
+        do i++; while (arr[i] < a);
+        do j--; while (arr[j] > a);
+        if (j < i) break;
+        tmp = arr[i]; arr[i] = arr[j]; arr[j] = tmp;
+      }
+      arr[l+1] = arr[j];
+      arr[j] = a;
+      if (j+1 >= k) ir = j-1;
+      if (j+1 <= k) l = i;
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   device version of ComputeCentroAtom::select2(), operating on one row of
+   the per-atom distsq and nearest scratch
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void ComputeCentroAtomKokkos<DeviceType>::select2_kk(int k, int n, int ii) const
+{
+  int i,ir,j,l,mid,ia,itmp;
+  KK_FLOAT a,tmp;
+
+  auto arr = Kokkos::subview(d_distsq, ii, Kokkos::ALL);
+  auto iarr = Kokkos::subview(d_nearest, ii, Kokkos::ALL);
+
+  l = 0;
+  ir = n-1;
+  while (true) {
+    if (ir <= l+1) {
+      if (ir == l+1 && arr[ir] < arr[l]) {
+        tmp = arr[l]; arr[l] = arr[ir]; arr[ir] = tmp;
+        itmp = iarr[l]; iarr[l] = iarr[ir]; iarr[ir] = itmp;
+      }
+      return;
+    } else {
+      mid = ((l+ir+2) >> 1) - 1;
+      tmp = arr[mid]; arr[mid] = arr[l+1]; arr[l+1] = tmp;
+      itmp = iarr[mid]; iarr[mid] = iarr[l+1]; iarr[l+1] = itmp;
+      if (arr[l] > arr[ir]) {
+        tmp = arr[l]; arr[l] = arr[ir]; arr[ir] = tmp;
+        itmp = iarr[l]; iarr[l] = iarr[ir]; iarr[ir] = itmp;
+      }
+      if (arr[l+1] > arr[ir]) {
+        tmp = arr[l+1]; arr[l+1] = arr[ir]; arr[ir] = tmp;
+        itmp = iarr[l+1]; iarr[l+1] = iarr[ir]; iarr[ir] = itmp;
+      }
+      if (arr[l] > arr[l+1]) {
+        tmp = arr[l]; arr[l] = arr[l+1]; arr[l+1] = tmp;
+        itmp = iarr[l]; iarr[l] = iarr[l+1]; iarr[l+1] = itmp;
+      }
+      i = l+1;
+      j = ir;
+      a = arr[l+1];
+      ia = iarr[l+1];
+      while (true) {
+        do i++; while (arr[i] < a);
+        do j--; while (arr[j] > a);
+        if (j < i) break;
+        tmp = arr[i]; arr[i] = arr[j]; arr[j] = tmp;
+        itmp = iarr[i]; iarr[i] = iarr[j]; iarr[j] = itmp;
+      }
+      arr[l+1] = arr[j];
+      arr[j] = a;
+      iarr[l+1] = iarr[j];
+      iarr[j] = ia;
+      if (j+1 >= k) ir = j-1;
+      if (j+1 <= k) l = i;
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+namespace LAMMPS_NS {
+template class ComputeCentroAtomKokkos<LMPDeviceType>;
+#ifdef LMP_KOKKOS_GPU
+template class ComputeCentroAtomKokkos<LMPHostType>;
+#endif
+}
diff --git a/src/KOKKOS/compute_centro_atom_kokkos.h b/src/KOKKOS/compute_centro_atom_kokkos.h
new file mode 100644
index 00000000000..e2a4b3df7ce
--- /dev/null
+++ b/src/KOKKOS/compute_centro_atom_kokkos.h
@@ -0,0 +1,88 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef COMPUTE_CLASS
+// clang-format off
+ComputeStyle(centro/atom/kk,ComputeCentroAtomKokkos<LMPDeviceType>);
+ComputeStyle(centro/atom/kk/device,ComputeCentroAtomKokkos<LMPDeviceType>);
+ComputeStyle(centro/atom/kk/host,ComputeCentroAtomKokkos<LMPHostType>);
+// clang-format on
+#else
+
+// clang-format off
+#ifndef LMP_COMPUTE_CENTRO_ATOM_KOKKOS_H
+#define LMP_COMPUTE_CENTRO_ATOM_KOKKOS_H
+
+#include "compute_centro_atom.h"
+#include "kokkos_type.h"
+
+namespace LAMMPS_NS {
+
+template<int AXES>
+struct TagComputeCentroAtom{};
+
+template<class DeviceType>
+class ComputeCentroAtomKokkos : public ComputeCentroAtom {
+ public:
+  typedef DeviceType device_type;
+  typedef ArrayTypes<DeviceType> AT;
+
+  ComputeCentroAtomKokkos(class LAMMPS *, int, char **);
+  ~ComputeCentroAtomKokkos() override;
+  void init() override;
+  void compute_peratom() override;
+
+  template<int AXES>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagComputeCentroAtom<AXES>, const int&) const;
+
+  // device versions of the two quickselect helpers of the CPU style
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void select_kk(int k, int n, int ii) const;
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void select2_kk(int k, int n, int ii) const;
+
+ protected:
+  int inum;
+
+  typename AT::t_kkfloat_1d_3_lr_randomread x;
+  typename AT::t_int_1d_randomread mask;
+
+  typename AT::t_neighbors_2d d_neighbors;
+  typename AT::t_int_1d_randomread d_ilist;
+  typename AT::t_int_1d_randomread d_numneigh;
+
+  DAT::ttransform_kkfloat_1d k_centro;
+  typename AT::t_kkfloat_1d d_centro;
+  DAT::ttransform_kkfloat_2d k_array_atom;
+  typename AT::t_kkfloat_2d d_array_atom;
+
+  // per-atom scratch, so that the kernel needs no dynamic allocation
+
+  typename AT::t_kkfloat_2d d_distsq;
+  typename AT::t_int_2d d_nearest;
+  typename AT::t_kkfloat_2d d_pairs;
+
+  KK_FLOAT cutsq_kk;
+  int groupbit_kk, npairs, nhalf;
+};
+
+}    // namespace LAMMPS_NS
+
+#endif
+#endif
diff --git a/src/KOKKOS/compute_com_kokkos.cpp b/src/KOKKOS/compute_com_kokkos.cpp
new file mode 100644
index 00000000000..a969e736894
--- /dev/null
+++ b/src/KOKKOS/compute_com_kokkos.cpp
@@ -0,0 +1,57 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "compute_com_kokkos.h"
+
+#include "atom_kokkos.h"
+#include "atom_masks.h"
+#include "group_kokkos.h"
+#include "update.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+ComputeCOMKokkos<DeviceType>::ComputeCOMKokkos(LAMMPS *lmp, int narg, char **arg) :
+  ComputeCOM(lmp, narg, arg)
+{
+  kokkosable = 1;
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = X_MASK | MASK_MASK | IMAGE_MASK | RMASS_MASK | TYPE_MASK;
+  datamask_modify = EMPTY_MASK;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void ComputeCOMKokkos<DeviceType>::compute_vector()
+{
+  invoked_vector = update->ntimestep;
+
+  auto *groupKK = (GroupKokkos *) group;
+  if (group->dynamic[igroup]) masstotal = groupKK->mass_kk<DeviceType>(igroup);
+
+  groupKK->xcm_kk<DeviceType>(igroup,masstotal,vector);
+}
+
+/* ---------------------------------------------------------------------- */
+
+namespace LAMMPS_NS {
+template class ComputeCOMKokkos<LMPDeviceType>;
+#ifdef LMP_KOKKOS_GPU
+template class ComputeCOMKokkos<LMPHostType>;
+#endif
+}
diff --git a/src/KOKKOS/compute_com_kokkos.h b/src/KOKKOS/compute_com_kokkos.h
new file mode 100644
index 00000000000..c7b14505de4
--- /dev/null
+++ b/src/KOKKOS/compute_com_kokkos.h
@@ -0,0 +1,45 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef COMPUTE_CLASS
+// clang-format off
+ComputeStyle(com/kk,ComputeCOMKokkos<LMPDeviceType>);
+ComputeStyle(com/kk/device,ComputeCOMKokkos<LMPDeviceType>);
+ComputeStyle(com/kk/host,ComputeCOMKokkos<LMPHostType>);
+// clang-format on
+#else
+
+// clang-format off
+#ifndef LMP_COMPUTE_COM_KOKKOS_H
+#define LMP_COMPUTE_COM_KOKKOS_H
+
+#include "compute_com.h"
+#include "kokkos_type.h"
+
+namespace LAMMPS_NS {
+
+template<class DeviceType>
+class ComputeCOMKokkos : public ComputeCOM {
+ public:
+  typedef DeviceType device_type;
+  typedef ArrayTypes<DeviceType> AT;
+
+  ComputeCOMKokkos(class LAMMPS *, int, char **);
+
+  void compute_vector() override;
+};
+
+}    // namespace LAMMPS_NS
+
+#endif
+#endif
diff --git a/src/KOKKOS/compute_entropy_atom_kokkos.cpp b/src/KOKKOS/compute_entropy_atom_kokkos.cpp
new file mode 100644
index 00000000000..6ba0c1b73b1
--- /dev/null
+++ b/src/KOKKOS/compute_entropy_atom_kokkos.cpp
@@ -0,0 +1,282 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "compute_entropy_atom_kokkos.h"
+
+#include "atom_kokkos.h"
+#include "atom_masks.h"
+#include "domain.h"
+#include "force.h"
+#include "math_const.h"
+#include "memory_kokkos.h"
+#include "neigh_list_kokkos.h"
+#include "neigh_request.h"
+#include "neighbor.h"
+#include "pair.h"
+#include "update.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+ComputeEntropyAtomKokkos<DeviceType>::ComputeEntropyAtomKokkos(LAMMPS *lmp, int narg, char **arg) :
+  ComputeEntropyAtom(lmp, narg, arg)
+{
+  kokkosable = 1;
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = X_MASK | MASK_MASK;
+  datamask_modify = EMPTY_MASK;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+ComputeEntropyAtomKokkos<DeviceType>::~ComputeEntropyAtomKokkos()
+{
+  if (copymode) return;
+
+  memoryKK->destroy_kokkos(k_pair_entropy,pair_entropy);
+  memoryKK->destroy_kokkos(k_pair_entropy_avg,pair_entropy_avg);
+  pair_entropy = nullptr;
+  pair_entropy_avg = nullptr;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void ComputeEntropyAtomKokkos<DeviceType>::init()
+{
+  ComputeEntropyAtom::init();
+
+  // adjust neighbor list request for KOKKOS
+
+  auto request = neighbor->find_request(this);
+  request->set_kokkos_host(std::is_same_v<DeviceType,LMPHostType> &&
+                           !std::is_same_v<DeviceType,LMPDeviceType>);
+  request->set_kokkos_device(std::is_same_v<DeviceType,LMPDeviceType>);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void ComputeEntropyAtomKokkos<DeviceType>::compute_peratom()
+{
+  invoked_peratom = update->ntimestep;
+
+  // grow pair_entropy and pair_entropy_avg arrays if necessary
+
+  if (atom->nmax > nmax) {
+    memoryKK->destroy_kokkos(k_pair_entropy,pair_entropy);
+    memoryKK->destroy_kokkos(k_pair_entropy_avg,pair_entropy_avg);
+    nmax = atom->nmax;
+    memoryKK->create_kokkos(k_pair_entropy,pair_entropy,nmax,"entropy/atom:pair_entropy");
+    d_pair_entropy = k_pair_entropy.template view<DeviceType>();
+    if (!avg_flag) {
+      vector_atom = pair_entropy;
+    } else {
+      memoryKK->create_kokkos(k_pair_entropy_avg,pair_entropy_avg,nmax,
+                              "entropy/atom:pair_entropy_avg");
+      d_pair_entropy_avg = k_pair_entropy_avg.template view<DeviceType>();
+      vector_atom = pair_entropy_avg;
+    }
+  }
+
+  // invoke occasional neighbor list build (if not perpetual)
+
+  if (!avg_flag) neighbor->build_one(list);
+
+  inum = list->inum + list->gnum;
+  auto *k_list = static_cast<NeighListKokkos<DeviceType>*>(list);
+  d_numneigh = k_list->d_numneigh;
+  d_neighbors = k_list->d_neighbors;
+  d_ilist = k_list->d_ilist;
+
+  // the bin edges are the same for every atom
+
+  if ((int)d_rbin.extent(0) != nbin) {
+    d_rbin = typename AT::t_kkfloat_1d("entropy/atom:rbin",nbin);
+    d_rbinsq = typename AT::t_kkfloat_1d("entropy/atom:rbinsq",nbin);
+  }
+  auto h_rbin = Kokkos::create_mirror_view(d_rbin);
+  auto h_rbinsq = Kokkos::create_mirror_view(d_rbinsq);
+  for (int i = 0; i < nbin; i++) {
+    h_rbin(i) = static_cast<KK_FLOAT>(i*deltar);
+    h_rbinsq(i) = h_rbin(i)*h_rbin(i);
+  }
+  Kokkos::deep_copy(d_rbin,h_rbin);
+  Kokkos::deep_copy(d_rbinsq,h_rbinsq);
+
+  // one g(r) histogram per atom, so that the kernel needs no scratch
+
+  if ((int)d_gofr.extent(0) < inum || (int)d_gofr.extent(1) != nbin)
+    d_gofr = typename AT::t_kkfloat_2d("entropy/atom:gofr",inum,nbin);
+
+  const double volume = domain->xprd * domain->yprd * domain->zprd;
+
+  sigmasq2_kk = static_cast<KK_FLOAT>(2.0*sigma*sigma);
+  density_kk = static_cast<KK_FLOAT>(atom->natoms / volume);
+  deltar_kk = static_cast<KK_FLOAT>(deltar);
+  cutsq_kk = static_cast<KK_FLOAT>(cutsq);
+  cutsq2_kk = static_cast<KK_FLOAT>(cutsq2);
+  groupbit_kk = groupbit;
+
+  const double neigh_cutoff = force->pair->cutforce + neighbor->skin;
+  local_volume_kk = static_cast<KK_FLOAT>((4.0/3.0)*MY_PI*
+                      neigh_cutoff*neigh_cutoff*neigh_cutoff);
+
+  atomKK->sync(execution_space,datamask_read);
+  x = atomKK->k_x.template view<DeviceType>();
+  mask = atomKK->k_mask.template view<DeviceType>();
+
+  copymode = 1;
+
+  if (local_flag)
+    Kokkos::parallel_for("ComputeEntropyAtom",
+      Kokkos::RangePolicy<DeviceType, TagComputeEntropyAtom<1> >(0,inum),*this);
+  else
+    Kokkos::parallel_for("ComputeEntropyAtom",
+      Kokkos::RangePolicy<DeviceType, TagComputeEntropyAtom<0> >(0,inum),*this);
+
+  if (avg_flag)
+    Kokkos::parallel_for("ComputeEntropyAtomAvg",
+      Kokkos::RangePolicy<DeviceType, TagComputeEntropyAtomAvg>(0,inum),*this);
+
+  copymode = 0;
+
+  k_pair_entropy.template modify<DeviceType>();
+  k_pair_entropy.sync_host();
+  if (avg_flag) {
+    k_pair_entropy_avg.template modify<DeviceType>();
+    k_pair_entropy_avg.sync_host();
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+template<int LOCAL>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void ComputeEntropyAtomKokkos<DeviceType>::operator()(TagComputeEntropyAtom<LOCAL>, const int &ii) const
+{
+  const int i = d_ilist[ii];
+  if (!(mask[i] & groupbit_kk)) return;
+
+  const KK_FLOAT xtmp = x(i,0);
+  const KK_FLOAT ytmp = x(i,1);
+  const KK_FLOAT ztmp = x(i,2);
+  const int jnum = d_numneigh[i];
+
+  KK_FLOAT density = density_kk;
+  if (LOCAL) density = jnum / local_volume_kk;
+
+  // kernel normalization: g(r) times the Gaussian
+
+  const KK_FLOAT invNormConstantBase = static_cast<KK_FLOAT>(1.0) /
+    (static_cast<KK_FLOAT>(4.0)*static_cast<KK_FLOAT>(MY_PI)*density *
+     Kokkos::sqrt(static_cast<KK_FLOAT>(2.0)*static_cast<KK_FLOAT>(MY_PI))*static_cast<KK_FLOAT>(sigma));
+
+  for (int k = 0; k < nbin; k++) d_gofr(ii,k) = static_cast<KK_FLOAT>(0.0);
+
+  for (int jj = 0; jj < jnum; jj++) {
+    int j = d_neighbors(i,jj);
+    j &= NEIGHMASK;
+
+    const KK_FLOAT delx = xtmp - x(j,0);
+    const KK_FLOAT dely = ytmp - x(j,1);
+    const KK_FLOAT delz = ztmp - x(j,2);
+    const KK_FLOAT rsq = delx*delx + dely*dely + delz*delz;
+
+    if (rsq < cutsq_kk) {
+      const KK_FLOAT r = Kokkos::sqrt(rsq);
+      const int bin = static_cast<int>(Kokkos::floor(r/deltar_kk));
+      int minbin = bin - deltabin;
+      if (minbin < 0) minbin = 0;
+      if (minbin > nbin-1) minbin = nbin-1;
+      int maxbin = bin + deltabin;
+      if (maxbin > nbin-1) maxbin = nbin-1;
+      for (int k = minbin; k < maxbin+1; k++) {
+        const KK_FLOAT invNormKernel = invNormConstantBase/d_rbinsq[k];
+        const KK_FLOAT distance = r - d_rbin[k];
+        d_gofr(ii,k) += invNormKernel*Kokkos::exp(-distance*distance/sigmasq2_kk);
+      }
+    }
+  }
+
+  // integrand, then the trapezoid rule over the bins
+
+  KK_FLOAT value = static_cast<KK_FLOAT>(0.0);
+  for (int k = 0; k < nbin; k++) {
+    const KK_FLOAT g = d_gofr(ii,k);
+    KK_FLOAT integrand;
+    if (g < static_cast<KK_FLOAT>(1.e-10))
+      integrand = d_rbinsq[k];
+    else
+      integrand = (g*Kokkos::log(g) - g + static_cast<KK_FLOAT>(1.0))*d_rbinsq[k];
+
+    if (k == 0 || k == nbin-1) value += static_cast<KK_FLOAT>(0.5)*integrand;
+    else value += integrand;
+  }
+  value *= deltar_kk;
+
+  d_pair_entropy[i] = static_cast<KK_FLOAT>(-2.0)*static_cast<KK_FLOAT>(MY_PI)*density*value;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void ComputeEntropyAtomKokkos<DeviceType>::operator()(TagComputeEntropyAtomAvg, const int &ii) const
+{
+  const int i = d_ilist[ii];
+  if (!(mask[i] & groupbit_kk)) return;
+
+  const KK_FLOAT xtmp = x(i,0);
+  const KK_FLOAT ytmp = x(i,1);
+  const KK_FLOAT ztmp = x(i,2);
+  const int jnum = d_numneigh[i];
+
+  KK_FLOAT sum = d_pair_entropy[i];
+  KK_FLOAT counter = static_cast<KK_FLOAT>(1.0);
+
+  for (int jj = 0; jj < jnum; jj++) {
+    int j = d_neighbors(i,jj);
+    j &= NEIGHMASK;
+
+    const KK_FLOAT delx = xtmp - x(j,0);
+    const KK_FLOAT dely = ytmp - x(j,1);
+    const KK_FLOAT delz = ztmp - x(j,2);
+    const KK_FLOAT rsq = delx*delx + dely*dely + delz*delz;
+
+    if (rsq < cutsq2_kk) {
+      sum += d_pair_entropy[j];
+      counter += static_cast<KK_FLOAT>(1.0);
+    }
+  }
+
+  d_pair_entropy_avg[i] = sum/counter;
+}
+
+/* ---------------------------------------------------------------------- */
+
+namespace LAMMPS_NS {
+template class ComputeEntropyAtomKokkos<LMPDeviceType>;
+#ifdef LMP_KOKKOS_GPU
+template class ComputeEntropyAtomKokkos<LMPHostType>;
+#endif
+}
diff --git a/src/KOKKOS/compute_entropy_atom_kokkos.h b/src/KOKKOS/compute_entropy_atom_kokkos.h
new file mode 100644
index 00000000000..db4b0adfecc
--- /dev/null
+++ b/src/KOKKOS/compute_entropy_atom_kokkos.h
@@ -0,0 +1,85 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef COMPUTE_CLASS
+// clang-format off
+ComputeStyle(entropy/atom/kk,ComputeEntropyAtomKokkos<LMPDeviceType>);
+ComputeStyle(entropy/atom/kk/device,ComputeEntropyAtomKokkos<LMPDeviceType>);
+ComputeStyle(entropy/atom/kk/host,ComputeEntropyAtomKokkos<LMPHostType>);
+// clang-format on
+#else
+
+// clang-format off
+#ifndef LMP_COMPUTE_ENTROPY_ATOM_KOKKOS_H
+#define LMP_COMPUTE_ENTROPY_ATOM_KOKKOS_H
+
+#include "compute_entropy_atom.h"
+#include "kokkos_type.h"
+
+namespace LAMMPS_NS {
+
+template<int LOCAL>
+struct TagComputeEntropyAtom{};
+
+struct TagComputeEntropyAtomAvg{};
+
+template<class DeviceType>
+class ComputeEntropyAtomKokkos : public ComputeEntropyAtom {
+ public:
+  typedef DeviceType device_type;
+  typedef ArrayTypes<DeviceType> AT;
+
+  ComputeEntropyAtomKokkos(class LAMMPS *, int, char **);
+  ~ComputeEntropyAtomKokkos() override;
+  void init() override;
+  void compute_peratom() override;
+
+  template<int LOCAL>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagComputeEntropyAtom<LOCAL>, const int&) const;
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagComputeEntropyAtomAvg, const int&) const;
+
+ protected:
+  int inum;
+
+  typename AT::t_kkfloat_1d_3_lr_randomread x;
+  typename AT::t_int_1d_randomread mask;
+
+  typename AT::t_neighbors_2d d_neighbors;
+  typename AT::t_int_1d_randomread d_ilist;
+  typename AT::t_int_1d_randomread d_numneigh;
+
+  DAT::ttransform_kkfloat_1d k_pair_entropy;
+  DAT::ttransform_kkfloat_1d k_pair_entropy_avg;
+  typename AT::t_kkfloat_1d d_pair_entropy;
+  typename AT::t_kkfloat_1d d_pair_entropy_avg;
+
+  // per-atom scratch for the g(r) histogram and its integrand
+
+  typename AT::t_kkfloat_2d d_gofr;
+  typename AT::t_kkfloat_1d d_rbin;
+  typename AT::t_kkfloat_1d d_rbinsq;
+
+  KK_FLOAT sigmasq2_kk, density_kk, deltar_kk, cutsq_kk, cutsq2_kk;
+  KK_FLOAT local_volume_kk;
+  int groupbit_kk;
+};
+
+}    // namespace LAMMPS_NS
+
+#endif
+#endif
diff --git a/src/KOKKOS/compute_erotate_sphere_atom_kokkos.cpp b/src/KOKKOS/compute_erotate_sphere_atom_kokkos.cpp
new file mode 100644
index 00000000000..5c33fb19016
--- /dev/null
+++ b/src/KOKKOS/compute_erotate_sphere_atom_kokkos.cpp
@@ -0,0 +1,106 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "compute_erotate_sphere_atom_kokkos.h"
+
+#include "atom_kokkos.h"
+#include "atom_masks.h"
+#include "memory_kokkos.h"
+#include "update.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+ComputeErotateSphereAtomKokkos<DeviceType>::ComputeErotateSphereAtomKokkos(LAMMPS *lmp, int narg, char **arg) :
+  ComputeErotateSphereAtom(lmp, narg, arg)
+{
+  kokkosable = 1;
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+
+  datamask_read = OMEGA_MASK | RADIUS_MASK | RMASS_MASK | MASK_MASK;
+  datamask_modify = EMPTY_MASK;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+ComputeErotateSphereAtomKokkos<DeviceType>::~ComputeErotateSphereAtomKokkos()
+{
+  if (copymode) return;
+  memoryKK->destroy_kokkos(k_erot, erot);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void ComputeErotateSphereAtomKokkos<DeviceType>::compute_peratom()
+{
+  invoked_peratom = update->ntimestep;
+
+  // grow erot array if necessary
+
+  if (atom->nmax > nmax) {
+    memoryKK->destroy_kokkos(k_erot, erot);
+    nmax = atom->nmax;
+    memoryKK->create_kokkos(k_erot, erot, nmax, "erotate/sphere/atom:erot");
+    vector_atom = erot;
+    d_erot = k_erot.template view<DeviceType>();
+  }
+
+  // compute rotational kinetic energy for each atom in group, on the device
+  // point particles will have erot = 0.0, due to radius = 0.0
+
+  atomKK->sync(execution_space, datamask_read);
+
+  omega = atomKK->k_omega.view<DeviceType>();
+  radius = atomKK->k_radius.view<DeviceType>();
+  rmass = atomKK->k_rmass.view<DeviceType>();
+  mask = atomKK->k_mask.view<DeviceType>();
+  int nlocal = atom->nlocal;
+
+  copymode = 1;
+  Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagComputeErotateSphereAtom>(0,nlocal),*this);
+  copymode = 0;
+
+  k_erot.modify<DeviceType>();
+  k_erot.sync_host();
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void ComputeErotateSphereAtomKokkos<DeviceType>::operator()(TagComputeErotateSphereAtom, const int &i) const {
+  if (mask[i] & groupbit) {
+    d_erot[i] =
+      (omega(i,0)*omega(i,0) + omega(i,1)*omega(i,1) + omega(i,2)*omega(i,2)) *
+      radius[i] * radius[i] * rmass[i];
+    d_erot[i] *= static_cast<KK_FLOAT>(pfactor);
+  } else {
+    d_erot[i] = 0.0;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+namespace LAMMPS_NS {
+template class ComputeErotateSphereAtomKokkos<LMPDeviceType>;
+#ifdef LMP_KOKKOS_GPU
+template class ComputeErotateSphereAtomKokkos<LMPHostType>;
+#endif
+}
diff --git a/src/KOKKOS/compute_erotate_sphere_atom_kokkos.h b/src/KOKKOS/compute_erotate_sphere_atom_kokkos.h
new file mode 100644
index 00000000000..96b2437b4a8
--- /dev/null
+++ b/src/KOKKOS/compute_erotate_sphere_atom_kokkos.h
@@ -0,0 +1,60 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef COMPUTE_CLASS
+// clang-format off
+ComputeStyle(erotate/sphere/atom/kk,ComputeErotateSphereAtomKokkos<LMPDeviceType>);
+ComputeStyle(erotate/sphere/atom/kk/device,ComputeErotateSphereAtomKokkos<LMPDeviceType>);
+ComputeStyle(erotate/sphere/atom/kk/host,ComputeErotateSphereAtomKokkos<LMPHostType>);
+// clang-format on
+#else
+
+// clang-format off
+#ifndef LMP_COMPUTE_EROTATE_SPHERE_ATOM_KOKKOS_H
+#define LMP_COMPUTE_EROTATE_SPHERE_ATOM_KOKKOS_H
+
+#include "compute_erotate_sphere_atom.h"
+#include "kokkos_type.h"
+
+namespace LAMMPS_NS {
+
+struct TagComputeErotateSphereAtom{};
+
+template<class DeviceType>
+class ComputeErotateSphereAtomKokkos : public ComputeErotateSphereAtom {
+ public:
+  typedef DeviceType device_type;
+  typedef ArrayTypes<DeviceType> AT;
+
+  ComputeErotateSphereAtomKokkos(class LAMMPS *, int, char **);
+  ~ComputeErotateSphereAtomKokkos() override;
+  void compute_peratom() override;
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagComputeErotateSphereAtom, const int&) const;
+
+ protected:
+  typename AT::t_kkfloat_1d_3_randomread omega;
+  typename AT::t_kkfloat_1d_randomread radius;
+  typename AT::t_kkfloat_1d_randomread rmass;
+  typename AT::t_int_1d_randomread mask;
+
+  DAT::ttransform_kkfloat_1d k_erot;
+  typename AT::t_kkfloat_1d d_erot;
+};
+
+}    // namespace LAMMPS_NS
+
+#endif
+#endif
diff --git a/src/KOKKOS/compute_gyration_kokkos.cpp b/src/KOKKOS/compute_gyration_kokkos.cpp
new file mode 100644
index 00000000000..d3b3544bc99
--- /dev/null
+++ b/src/KOKKOS/compute_gyration_kokkos.cpp
@@ -0,0 +1,74 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "compute_gyration_kokkos.h"
+
+#include "atom_kokkos.h"
+#include "atom_masks.h"
+#include "group_kokkos.h"
+#include "update.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+ComputeGyrationKokkos<DeviceType>::ComputeGyrationKokkos(LAMMPS *lmp, int narg, char **arg) :
+  ComputeGyration(lmp, narg, arg)
+{
+  kokkosable = 1;
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = X_MASK | MASK_MASK | IMAGE_MASK | RMASS_MASK | TYPE_MASK;
+  datamask_modify = EMPTY_MASK;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+double ComputeGyrationKokkos<DeviceType>::compute_scalar()
+{
+  invoked_scalar = update->ntimestep;
+
+  auto *groupKK = (GroupKokkos *) group;
+  if (group->dynamic[igroup]) masstotal = groupKK->mass_kk<DeviceType>(igroup);
+
+  double xcm[3];
+  groupKK->xcm_kk<DeviceType>(igroup,masstotal,xcm);
+  scalar = groupKK->gyration_kk<DeviceType>(igroup,masstotal,xcm);
+  return scalar;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void ComputeGyrationKokkos<DeviceType>::compute_vector()
+{
+  invoked_vector = update->ntimestep;
+
+  auto *groupKK = (GroupKokkos *) group;
+
+  double xcm[3];
+  groupKK->xcm_kk<DeviceType>(igroup,masstotal,xcm);
+  groupKK->gyration_tensor_kk<DeviceType>(igroup,masstotal,xcm,vector);
+}
+
+/* ---------------------------------------------------------------------- */
+
+namespace LAMMPS_NS {
+template class ComputeGyrationKokkos<LMPDeviceType>;
+#ifdef LMP_KOKKOS_GPU
+template class ComputeGyrationKokkos<LMPHostType>;
+#endif
+}
diff --git a/src/KOKKOS/compute_gyration_kokkos.h b/src/KOKKOS/compute_gyration_kokkos.h
new file mode 100644
index 00000000000..95da879f2c1
--- /dev/null
+++ b/src/KOKKOS/compute_gyration_kokkos.h
@@ -0,0 +1,46 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef COMPUTE_CLASS
+// clang-format off
+ComputeStyle(gyration/kk,ComputeGyrationKokkos<LMPDeviceType>);
+ComputeStyle(gyration/kk/device,ComputeGyrationKokkos<LMPDeviceType>);
+ComputeStyle(gyration/kk/host,ComputeGyrationKokkos<LMPHostType>);
+// clang-format on
+#else
+
+// clang-format off
+#ifndef LMP_COMPUTE_GYRATION_KOKKOS_H
+#define LMP_COMPUTE_GYRATION_KOKKOS_H
+
+#include "compute_gyration.h"
+#include "kokkos_type.h"
+
+namespace LAMMPS_NS {
+
+template<class DeviceType>
+class ComputeGyrationKokkos : public ComputeGyration {
+ public:
+  typedef DeviceType device_type;
+  typedef ArrayTypes<DeviceType> AT;
+
+  ComputeGyrationKokkos(class LAMMPS *, int, char **);
+
+  double compute_scalar() override;
+  void compute_vector() override;
+};
+
+}    // namespace LAMMPS_NS
+
+#endif
+#endif
diff --git a/src/KOKKOS/compute_hexorder_atom_kokkos.cpp b/src/KOKKOS/compute_hexorder_atom_kokkos.cpp
new file mode 100644
index 00000000000..5b7b216b08b
--- /dev/null
+++ b/src/KOKKOS/compute_hexorder_atom_kokkos.cpp
@@ -0,0 +1,264 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "compute_hexorder_atom_kokkos.h"
+
+#include "atom_kokkos.h"
+#include "atom_masks.h"
+#include "memory_kokkos.h"
+#include "neigh_list_kokkos.h"
+#include "neigh_request.h"
+#include "neighbor.h"
+#include "update.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+ComputeHexOrderAtomKokkos<DeviceType>::ComputeHexOrderAtomKokkos(LAMMPS *lmp, int narg, char **arg) :
+  ComputeHexOrderAtom(lmp, narg, arg)
+{
+  kokkosable = 1;
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = X_MASK | MASK_MASK;
+  datamask_modify = EMPTY_MASK;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+ComputeHexOrderAtomKokkos<DeviceType>::~ComputeHexOrderAtomKokkos()
+{
+  if (copymode) return;
+
+  memoryKK->destroy_kokkos(k_qnarray,qnarray);
+  qnarray = nullptr;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void ComputeHexOrderAtomKokkos<DeviceType>::init()
+{
+  ComputeHexOrderAtom::init();
+
+  // adjust neighbor list request for KOKKOS
+
+  auto request = neighbor->find_request(this);
+  request->set_kokkos_host(std::is_same_v<DeviceType,LMPHostType> &&
+                           !std::is_same_v<DeviceType,LMPDeviceType>);
+  request->set_kokkos_device(std::is_same_v<DeviceType,LMPDeviceType>);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void ComputeHexOrderAtomKokkos<DeviceType>::compute_peratom()
+{
+  invoked_peratom = update->ntimestep;
+
+  // grow order parameter array if necessary
+
+  if (atom->nmax > nmax) {
+    memoryKK->destroy_kokkos(k_qnarray,qnarray);
+    nmax = atom->nmax;
+    memoryKK->create_kokkos(k_qnarray,qnarray,nmax,ncol,"hexorder/atom:qnarray");
+    d_qnarray = k_qnarray.template view<DeviceType>();
+    array_atom = qnarray;
+  }
+
+  // invoke full neighbor list (will copy or build if necessary)
+
+  neighbor->build_one(list);
+
+  inum = list->inum;
+  auto *k_list = static_cast<NeighListKokkos<DeviceType>*>(list);
+  d_numneigh = k_list->d_numneigh;
+  d_neighbors = k_list->d_neighbors;
+  d_ilist = k_list->d_ilist;
+
+  // one distsq/nearest scratch row per atom
+
+  int maxneigh_kk = 0;
+  auto h_numneigh = Kokkos::create_mirror_view(d_numneigh);
+  Kokkos::deep_copy(h_numneigh,d_numneigh);
+  auto h_ilist = Kokkos::create_mirror_view(d_ilist);
+  Kokkos::deep_copy(h_ilist,d_ilist);
+  for (int ii = 0; ii < inum; ii++)
+    maxneigh_kk = MAX(maxneigh_kk,h_numneigh(h_ilist(ii)));
+  maxneigh = maxneigh_kk;
+
+  if ((int)d_distsq.extent(0) < inum || (int)d_distsq.extent(1) < maxneigh_kk) {
+    d_distsq = typename AT::t_kkfloat_2d("hexorder/atom:distsq",inum,maxneigh_kk);
+    d_nearest = typename AT::t_int_2d("hexorder/atom:nearest",inum,maxneigh_kk);
+  }
+
+  cutsq_kk = static_cast<KK_FLOAT>(cutsq);
+  groupbit_kk = groupbit;
+
+  atomKK->sync(execution_space,datamask_read);
+  x = atomKK->k_x.template view<DeviceType>();
+  mask = atomKK->k_mask.template view<DeviceType>();
+
+  copymode = 1;
+
+  Kokkos::parallel_for("ComputeHexOrderAtom",
+    Kokkos::RangePolicy<DeviceType, TagComputeHexOrderAtom>(0,inum),*this);
+
+  copymode = 0;
+
+  k_qnarray.template modify<DeviceType>();
+  k_qnarray.sync_host();
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void ComputeHexOrderAtomKokkos<DeviceType>::operator()(TagComputeHexOrderAtom, const int &ii) const
+{
+  const int i = d_ilist[ii];
+
+  if (!(mask[i] & groupbit_kk)) {
+    d_qnarray(i,0) = d_qnarray(i,1) = static_cast<KK_FLOAT>(0.0);
+    return;
+  }
+
+  const KK_FLOAT xtmp = x(i,0);
+  const KK_FLOAT ytmp = x(i,1);
+  const KK_FLOAT ztmp = x(i,2);
+  const int jnum = d_numneigh[i];
+
+  int ncount = 0;
+  for (int jj = 0; jj < jnum; jj++) {
+    int j = d_neighbors(i,jj);
+    j &= NEIGHMASK;
+
+    const KK_FLOAT delx = xtmp - x(j,0);
+    const KK_FLOAT dely = ytmp - x(j,1);
+    const KK_FLOAT delz = ztmp - x(j,2);
+    const KK_FLOAT rsq = delx*delx + dely*dely + delz*delz;
+    if (rsq < cutsq_kk) {
+      d_distsq(ii,ncount) = rsq;
+      d_nearest(ii,ncount++) = j;
+    }
+  }
+
+  // fewer than nnn neighbors: order parameter = 0
+
+  if (ncount < nnn) {
+    d_qnarray(i,0) = d_qnarray(i,1) = static_cast<KK_FLOAT>(0.0);
+    return;
+  }
+
+  if (nnn > 0) {
+    select2_kk(nnn,ncount,ii);
+    ncount = nnn;
+  }
+
+  KK_FLOAT usum = static_cast<KK_FLOAT>(0.0);
+  KK_FLOAT vsum = static_cast<KK_FLOAT>(0.0);
+
+  for (int jj = 0; jj < ncount; jj++) {
+    int j = d_nearest(ii,jj);
+    j &= NEIGHMASK;
+
+    const KK_FLOAT delx = xtmp - x(j,0);
+    const KK_FLOAT dely = ytmp - x(j,1);
+
+    // z^ndegree for the unit complex number z = (delx,dely)/|(delx,dely)|,
+    // which is what the CPU style's std::pow(complex,int) evaluates
+
+    const KK_FLOAT ntheta = ndegree * Kokkos::atan2(dely,delx);
+    usum += Kokkos::cos(ntheta);
+    vsum += Kokkos::sin(ntheta);
+  }
+
+  d_qnarray(i,0) = usum/nnn;
+  d_qnarray(i,1) = vsum/nnn;
+}
+
+/* ----------------------------------------------------------------------
+   device version of ComputeHexOrderAtom::select2(), operating on one row
+   of the per-atom distsq and nearest scratch
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void ComputeHexOrderAtomKokkos<DeviceType>::select2_kk(int k, int n, int ii) const
+{
+  int i,ir,j,l,mid,ia,itmp;
+  KK_FLOAT a,tmp;
+
+  auto arr = Kokkos::subview(d_distsq, ii, Kokkos::ALL);
+  auto iarr = Kokkos::subview(d_nearest, ii, Kokkos::ALL);
+
+  l = 0;
+  ir = n-1;
+  while (true) {
+    if (ir <= l+1) {
+      if (ir == l+1 && arr[ir] < arr[l]) {
+        tmp = arr[l]; arr[l] = arr[ir]; arr[ir] = tmp;
+        itmp = iarr[l]; iarr[l] = iarr[ir]; iarr[ir] = itmp;
+      }
+      return;
+    } else {
+      mid = ((l+ir+2) >> 1) - 1;
+      tmp = arr[mid]; arr[mid] = arr[l+1]; arr[l+1] = tmp;
+      itmp = iarr[mid]; iarr[mid] = iarr[l+1]; iarr[l+1] = itmp;
+      if (arr[l] > arr[ir]) {
+        tmp = arr[l]; arr[l] = arr[ir]; arr[ir] = tmp;
+        itmp = iarr[l]; iarr[l] = iarr[ir]; iarr[ir] = itmp;
+      }
+      if (arr[l+1] > arr[ir]) {
+        tmp = arr[l+1]; arr[l+1] = arr[ir]; arr[ir] = tmp;
+        itmp = iarr[l+1]; iarr[l+1] = iarr[ir]; iarr[ir] = itmp;
+      }
+      if (arr[l] > arr[l+1]) {
+        tmp = arr[l]; arr[l] = arr[l+1]; arr[l+1] = tmp;
+        itmp = iarr[l]; iarr[l] = iarr[l+1]; iarr[l+1] = itmp;
+      }
+      i = l+1;
+      j = ir;
+      a = arr[l+1];
+      ia = iarr[l+1];
+      while (true) {
+        do i++; while (arr[i] < a);
+        do j--; while (arr[j] > a);
+        if (j < i) break;
+        tmp = arr[i]; arr[i] = arr[j]; arr[j] = tmp;
+        itmp = iarr[i]; iarr[i] = iarr[j]; iarr[j] = itmp;
+      }
+      arr[l+1] = arr[j];
+      arr[j] = a;
+      iarr[l+1] = iarr[j];
+      iarr[j] = ia;
+      if (j+1 >= k) ir = j-1;
+      if (j+1 <= k) l = i;
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+namespace LAMMPS_NS {
+template class ComputeHexOrderAtomKokkos<LMPDeviceType>;
+#ifdef LMP_KOKKOS_GPU
+template class ComputeHexOrderAtomKokkos<LMPHostType>;
+#endif
+}
diff --git a/src/KOKKOS/compute_hexorder_atom_kokkos.h b/src/KOKKOS/compute_hexorder_atom_kokkos.h
new file mode 100644
index 00000000000..947f38528e4
--- /dev/null
+++ b/src/KOKKOS/compute_hexorder_atom_kokkos.h
@@ -0,0 +1,77 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef COMPUTE_CLASS
+// clang-format off
+ComputeStyle(hexorder/atom/kk,ComputeHexOrderAtomKokkos<LMPDeviceType>);
+ComputeStyle(hexorder/atom/kk/device,ComputeHexOrderAtomKokkos<LMPDeviceType>);
+ComputeStyle(hexorder/atom/kk/host,ComputeHexOrderAtomKokkos<LMPHostType>);
+// clang-format on
+#else
+
+// clang-format off
+#ifndef LMP_COMPUTE_HEXORDER_ATOM_KOKKOS_H
+#define LMP_COMPUTE_HEXORDER_ATOM_KOKKOS_H
+
+#include "compute_hexorder_atom.h"
+#include "kokkos_type.h"
+
+namespace LAMMPS_NS {
+
+struct TagComputeHexOrderAtom{};
+
+template<class DeviceType>
+class ComputeHexOrderAtomKokkos : public ComputeHexOrderAtom {
+ public:
+  typedef DeviceType device_type;
+  typedef ArrayTypes<DeviceType> AT;
+
+  ComputeHexOrderAtomKokkos(class LAMMPS *, int, char **);
+  ~ComputeHexOrderAtomKokkos() override;
+  void init() override;
+  void compute_peratom() override;
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagComputeHexOrderAtom, const int&) const;
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void select2_kk(int k, int n, int ii) const;
+
+ protected:
+  int inum;
+
+  typename AT::t_kkfloat_1d_3_lr_randomread x;
+  typename AT::t_int_1d_randomread mask;
+
+  typename AT::t_neighbors_2d d_neighbors;
+  typename AT::t_int_1d_randomread d_ilist;
+  typename AT::t_int_1d_randomread d_numneigh;
+
+  DAT::ttransform_kkfloat_2d k_qnarray;
+  typename AT::t_kkfloat_2d d_qnarray;
+
+  // per-atom scratch, so that the kernel needs no dynamic allocation
+
+  typename AT::t_kkfloat_2d d_distsq;
+  typename AT::t_int_2d d_nearest;
+
+  KK_FLOAT cutsq_kk;
+  int groupbit_kk;
+};
+
+}    // namespace LAMMPS_NS
+
+#endif
+#endif
diff --git a/src/KOKKOS/compute_inertia_kokkos.cpp b/src/KOKKOS/compute_inertia_kokkos.cpp
new file mode 100644
index 00000000000..a8915bab432
--- /dev/null
+++ b/src/KOKKOS/compute_inertia_kokkos.cpp
@@ -0,0 +1,79 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "compute_inertia_kokkos.h"
+
+#include "atom_kokkos.h"
+#include "atom_masks.h"
+#include "group_kokkos.h"
+#include "update.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+ComputeInertiaKokkos<DeviceType>::ComputeInertiaKokkos(LAMMPS *lmp, int narg, char **arg) :
+  ComputeInertia(lmp, narg, arg)
+{
+  kokkosable = 1;
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = X_MASK | MASK_MASK | IMAGE_MASK | RMASS_MASK | TYPE_MASK;
+  datamask_modify = EMPTY_MASK;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void ComputeInertiaKokkos<DeviceType>::compute_vector()
+{
+  invoked_vector = update->ntimestep;
+
+  auto *groupKK = (GroupKokkos *) group;
+
+  double xcm[3], itensor[3][3];
+  if (group->dynamic[igroup]) masstotal = groupKK->mass_kk<DeviceType>(igroup);
+  groupKK->xcm_kk<DeviceType>(igroup,masstotal,xcm);
+  groupKK->inertia_kk<DeviceType>(igroup,xcm,itensor);
+
+  // the extended-particle contribution reads the ellipsoid, line, tri and
+  // body bonus arrays, which have no device counterpart.  when none of
+  // those atom styles is present it adds nothing, so skip it entirely and
+  // keep the whole compute on the device for the usual case
+
+  if (atom->style_match("ellipsoid") || atom->style_match("line") ||
+      atom->style_match("tri") || atom->style_match("body")) {
+    // inertia_extended() also reads the radius, the ellipsoid indices and the
+    // bonus data through the plain host pointers
+    atomKK->sync(Host,MASK_MASK|RMASS_MASK|TYPE_MASK|RADIUS_MASK|ELLIPSOID_MASK|BONUS_MASK);
+    group->inertia_extended(igroup,itensor);
+  }
+
+  vector[0] = itensor[0][0];
+  vector[1] = itensor[1][1];
+  vector[2] = itensor[2][2];
+  vector[3] = itensor[0][1];
+  vector[4] = itensor[1][2];
+  vector[5] = itensor[0][2];
+}
+
+/* ---------------------------------------------------------------------- */
+
+namespace LAMMPS_NS {
+template class ComputeInertiaKokkos<LMPDeviceType>;
+#ifdef LMP_KOKKOS_GPU
+template class ComputeInertiaKokkos<LMPHostType>;
+#endif
+}
diff --git a/src/KOKKOS/compute_inertia_kokkos.h b/src/KOKKOS/compute_inertia_kokkos.h
new file mode 100644
index 00000000000..0e99cd161de
--- /dev/null
+++ b/src/KOKKOS/compute_inertia_kokkos.h
@@ -0,0 +1,45 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef COMPUTE_CLASS
+// clang-format off
+ComputeStyle(inertia/kk,ComputeInertiaKokkos<LMPDeviceType>);
+ComputeStyle(inertia/kk/device,ComputeInertiaKokkos<LMPDeviceType>);
+ComputeStyle(inertia/kk/host,ComputeInertiaKokkos<LMPHostType>);
+// clang-format on
+#else
+
+// clang-format off
+#ifndef LMP_COMPUTE_INERTIA_KOKKOS_H
+#define LMP_COMPUTE_INERTIA_KOKKOS_H
+
+#include "compute_inertia.h"
+#include "kokkos_type.h"
+
+namespace LAMMPS_NS {
+
+template<class DeviceType>
+class ComputeInertiaKokkos : public ComputeInertia {
+ public:
+  typedef DeviceType device_type;
+  typedef ArrayTypes<DeviceType> AT;
+
+  ComputeInertiaKokkos(class LAMMPS *, int, char **);
+
+  void compute_vector() override;
+};
+
+}    // namespace LAMMPS_NS
+
+#endif
+#endif
diff --git a/src/KOKKOS/compute_ke_atom_kokkos.cpp b/src/KOKKOS/compute_ke_atom_kokkos.cpp
new file mode 100644
index 00000000000..105e79ba92e
--- /dev/null
+++ b/src/KOKKOS/compute_ke_atom_kokkos.cpp
@@ -0,0 +1,115 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "compute_ke_atom_kokkos.h"
+
+#include "atom_kokkos.h"
+#include "atom_masks.h"
+#include "force.h"
+#include "memory_kokkos.h"
+#include "update.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+ComputeKEAtomKokkos<DeviceType>::ComputeKEAtomKokkos(LAMMPS *lmp, int narg, char **arg) :
+  ComputeKEAtom(lmp, narg, arg)
+{
+  kokkosable = 1;
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+
+  datamask_read = V_MASK | MASK_MASK | RMASS_MASK | TYPE_MASK;
+  datamask_modify = EMPTY_MASK;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+ComputeKEAtomKokkos<DeviceType>::~ComputeKEAtomKokkos()
+{
+  if (copymode) return;
+  memoryKK->destroy_kokkos(k_ke, ke);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void ComputeKEAtomKokkos<DeviceType>::compute_peratom()
+{
+  invoked_peratom = update->ntimestep;
+
+  // grow ke array if necessary
+
+  if (atom->nmax > nmax) {
+    memoryKK->destroy_kokkos(k_ke, ke);
+    nmax = atom->nmax;
+    memoryKK->create_kokkos(k_ke, ke, nmax, "ke/atom:ke");
+    vector_atom = ke;
+    d_ke = k_ke.template view<DeviceType>();
+  }
+
+  // compute kinetic energy for each atom in group, on the device
+
+  atomKK->sync(execution_space, datamask_read);
+  atomKK->k_mass.sync<DeviceType>();
+
+  mvv2e = static_cast<KK_FLOAT>(force->mvv2e);
+  v = atomKK->k_v.view<DeviceType>();
+  if (atomKK->rmass)
+    rmass = atomKK->k_rmass.view<DeviceType>();
+  else
+    mass = atomKK->k_mass.view<DeviceType>();
+  type = atomKK->k_type.view<DeviceType>();
+  mask = atomKK->k_mask.view<DeviceType>();
+  int nlocal = atom->nlocal;
+
+  copymode = 1;
+  if (atomKK->rmass)
+    Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagComputeKEAtom<1> >(0,nlocal),*this);
+  else
+    Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagComputeKEAtom<0> >(0,nlocal),*this);
+  copymode = 0;
+
+  k_ke.modify<DeviceType>();
+  k_ke.sync_host();
+}
+
+template<class DeviceType>
+template<int RMASS>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void ComputeKEAtomKokkos<DeviceType>::operator()(TagComputeKEAtom<RMASS>, const int &i) const {
+  if (mask[i] & groupbit) {
+    KK_FLOAT massone = 0.0;
+    if (RMASS) massone = rmass[i];
+    else massone = mass[type[i]];
+    const KK_FLOAT mvv2e_kk = static_cast<KK_FLOAT>(mvv2e);
+    d_ke[i] = static_cast<KK_FLOAT>(0.5) * mvv2e_kk * massone *
+      (v(i,0)*v(i,0) + v(i,1)*v(i,1) + v(i,2)*v(i,2));
+  } else {
+    d_ke[i] = 0.0;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+namespace LAMMPS_NS {
+template class ComputeKEAtomKokkos<LMPDeviceType>;
+#ifdef LMP_KOKKOS_GPU
+template class ComputeKEAtomKokkos<LMPHostType>;
+#endif
+}
diff --git a/src/KOKKOS/compute_ke_atom_kokkos.h b/src/KOKKOS/compute_ke_atom_kokkos.h
new file mode 100644
index 00000000000..1b106e6fad6
--- /dev/null
+++ b/src/KOKKOS/compute_ke_atom_kokkos.h
@@ -0,0 +1,65 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef COMPUTE_CLASS
+// clang-format off
+ComputeStyle(ke/atom/kk,ComputeKEAtomKokkos<LMPDeviceType>);
+ComputeStyle(ke/atom/kk/device,ComputeKEAtomKokkos<LMPDeviceType>);
+ComputeStyle(ke/atom/kk/host,ComputeKEAtomKokkos<LMPHostType>);
+// clang-format on
+#else
+
+// clang-format off
+#ifndef LMP_COMPUTE_KE_ATOM_KOKKOS_H
+#define LMP_COMPUTE_KE_ATOM_KOKKOS_H
+
+#include "compute_ke_atom.h"
+#include "kokkos_type.h"
+
+namespace LAMMPS_NS {
+
+template<int RMASS>
+struct TagComputeKEAtom{};
+
+template<class DeviceType>
+class ComputeKEAtomKokkos : public ComputeKEAtom {
+ public:
+  typedef DeviceType device_type;
+  typedef ArrayTypes<DeviceType> AT;
+
+  ComputeKEAtomKokkos(class LAMMPS *, int, char **);
+  ~ComputeKEAtomKokkos() override;
+  void compute_peratom() override;
+
+  template<int RMASS>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagComputeKEAtom<RMASS>, const int&) const;
+
+ protected:
+  KK_FLOAT mvv2e;
+
+  typename AT::t_kkfloat_1d_3_randomread v;
+  typename AT::t_kkfloat_1d_randomread rmass;
+  typename AT::t_kkfloat_1d_randomread mass;
+  typename AT::t_int_1d_randomread type;
+  typename AT::t_int_1d_randomread mask;
+
+  DAT::ttransform_kkfloat_1d k_ke;
+  typename AT::t_kkfloat_1d d_ke;
+};
+
+}    // namespace LAMMPS_NS
+
+#endif
+#endif
diff --git a/src/KOKKOS/compute_ke_kokkos.cpp b/src/KOKKOS/compute_ke_kokkos.cpp
new file mode 100644
index 00000000000..433d0b7bd78
--- /dev/null
+++ b/src/KOKKOS/compute_ke_kokkos.cpp
@@ -0,0 +1,90 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "compute_ke_kokkos.h"
+
+#include "atom_kokkos.h"
+#include "atom_masks.h"
+#include "update.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+ComputeKEKokkos<DeviceType>::ComputeKEKokkos(LAMMPS *lmp, int narg, char **arg) :
+  ComputeKE(lmp, narg, arg)
+{
+  kokkosable = 1;
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = V_MASK | MASK_MASK | RMASS_MASK | TYPE_MASK;
+  datamask_modify = EMPTY_MASK;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+double ComputeKEKokkos<DeviceType>::compute_scalar()
+{
+  invoked_scalar = update->ntimestep;
+
+  atomKK->sync(execution_space,datamask_read);
+
+  auto d_v = atomKK->k_v.template view<DeviceType>();
+  auto d_mask = atomKK->k_mask.template view<DeviceType>();
+  const int nlocal = atom->nlocal;
+  const int groupbit_kk = groupbit;
+
+  double ke = 0.0;
+
+  if (atomKK->rmass) {
+
+    auto d_rmass = atomKK->k_rmass.template view<DeviceType>();
+
+    Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType>(0,nlocal),
+      KOKKOS_LAMBDA(const int i, double &l_ke) {
+        if (d_mask(i) & groupbit_kk)
+          l_ke += static_cast<double>(d_rmass(i)) *
+            static_cast<double>(d_v(i,0)*d_v(i,0) + d_v(i,1)*d_v(i,1) + d_v(i,2)*d_v(i,2));
+      }, ke);
+
+  } else {
+
+    atomKK->k_mass.template sync<DeviceType>();
+    auto d_mass = atomKK->k_mass.template view<DeviceType>();
+    auto d_type = atomKK->k_type.template view<DeviceType>();
+
+    Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType>(0,nlocal),
+      KOKKOS_LAMBDA(const int i, double &l_ke) {
+        if (d_mask(i) & groupbit_kk)
+          l_ke += static_cast<double>(d_mass(d_type(i))) *
+            static_cast<double>(d_v(i,0)*d_v(i,0) + d_v(i,1)*d_v(i,1) + d_v(i,2)*d_v(i,2));
+      }, ke);
+
+  }
+
+  MPI_Allreduce(&ke,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
+  scalar *= pfactor;
+  return scalar;
+}
+
+/* ---------------------------------------------------------------------- */
+
+namespace LAMMPS_NS {
+template class ComputeKEKokkos<LMPDeviceType>;
+#ifdef LMP_KOKKOS_GPU
+template class ComputeKEKokkos<LMPHostType>;
+#endif
+}
diff --git a/src/KOKKOS/compute_ke_kokkos.h b/src/KOKKOS/compute_ke_kokkos.h
new file mode 100644
index 00000000000..2f64446fd80
--- /dev/null
+++ b/src/KOKKOS/compute_ke_kokkos.h
@@ -0,0 +1,45 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef COMPUTE_CLASS
+// clang-format off
+ComputeStyle(ke/kk,ComputeKEKokkos<LMPDeviceType>);
+ComputeStyle(ke/kk/device,ComputeKEKokkos<LMPDeviceType>);
+ComputeStyle(ke/kk/host,ComputeKEKokkos<LMPHostType>);
+// clang-format on
+#else
+
+// clang-format off
+#ifndef LMP_COMPUTE_KE_KOKKOS_H
+#define LMP_COMPUTE_KE_KOKKOS_H
+
+#include "compute_ke.h"
+#include "kokkos_type.h"
+
+namespace LAMMPS_NS {
+
+template<class DeviceType>
+class ComputeKEKokkos : public ComputeKE {
+ public:
+  typedef DeviceType device_type;
+  typedef ArrayTypes<DeviceType> AT;
+
+  ComputeKEKokkos(class LAMMPS *, int, char **);
+
+  double compute_scalar() override;
+};
+
+}    // namespace LAMMPS_NS
+
+#endif
+#endif
diff --git a/src/KOKKOS/compute_reaxff_atom_kokkos.cpp b/src/KOKKOS/compute_reaxff_atom_kokkos.cpp
index 6afe3ce8a18..41e55f02b68 100644
--- a/src/KOKKOS/compute_reaxff_atom_kokkos.cpp
+++ b/src/KOKKOS/compute_reaxff_atom_kokkos.cpp
@@ -36,6 +36,15 @@ ComputeReaxFFAtomKokkos<DeviceType>::ComputeReaxFFAtomKokkos(LAMMPS *lmp, int na
   nbuf(-1), buf(nullptr)
 {
   kokkosable = 1;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+
+  // all data comes from the pair style's own views; the only per-atom array
+  // read here is the tag, on the host in compute_local().  Leaving the
+  // Compute defaults (ALL_MASK) in place would claim every per-atom array on
+  // the host at each setup (issue #5080).
+
+  datamask_read = TAG_MASK;
+  datamask_modify = EMPTY_MASK;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -133,6 +142,7 @@ void ComputeReaxFFAtomKokkos<DeviceType>::compute_local()
 
   int b = 0;
   int j = 0;
+  atomKK->sync(Host,TAG_MASK);
   auto tag = atom->tag;
   const int nlocal = atom->nlocal;
 
diff --git a/src/KOKKOS/compute_temp_com_kokkos.cpp b/src/KOKKOS/compute_temp_com_kokkos.cpp
index b4321e936bb..3b64c84e2d0 100644
--- a/src/KOKKOS/compute_temp_com_kokkos.cpp
+++ b/src/KOKKOS/compute_temp_com_kokkos.cpp
@@ -221,6 +221,15 @@ void ComputeTempCOMKokkos<DeviceType>::operator()(TagComputeTempCOMRemoveBias, c
 
 template<class DeviceType>
 void ComputeTempCOMKokkos<DeviceType>::restore_bias_all()
+{
+  restore_bias_all_kk();
+  atomKK->sync(Host,V_MASK);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void ComputeTempCOMKokkos<DeviceType>::restore_bias_all_kk()
 {
   atomKK->sync(execution_space,V_MASK|MASK_MASK);
   v = atomKK->k_v.view<DeviceType>();
diff --git a/src/KOKKOS/compute_temp_com_kokkos.h b/src/KOKKOS/compute_temp_com_kokkos.h
index 15b86144059..d386b94f5b2 100644
--- a/src/KOKKOS/compute_temp_com_kokkos.h
+++ b/src/KOKKOS/compute_temp_com_kokkos.h
@@ -72,6 +72,7 @@ class ComputeTempCOMKokkos : public ComputeTempCOM {
   void remove_bias_all() override;
   void remove_bias_all_kk() override;
   void restore_bias_all() override;
+  void restore_bias_all_kk() override;
 
   template<int RMASS>
 // NOLINTNEXTLINE
diff --git a/src/KOKKOS/compute_temp_partial_kokkos.cpp b/src/KOKKOS/compute_temp_partial_kokkos.cpp
new file mode 100644
index 00000000000..2f1f2d5b511
--- /dev/null
+++ b/src/KOKKOS/compute_temp_partial_kokkos.cpp
@@ -0,0 +1,287 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "compute_temp_partial_kokkos.h"
+
+#include "atom_kokkos.h"
+#include "atom_masks.h"
+#include "comm.h"
+#include "error.h"
+#include "force.h"
+#include "update.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+ComputeTempPartialKokkos<DeviceType>::ComputeTempPartialKokkos(LAMMPS *lmp, int narg, char **arg) :
+  ComputeTempPartial(lmp, narg, arg)
+{
+  kokkosable = 1;
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+
+  datamask_read = V_MASK | MASK_MASK | RMASS_MASK | TYPE_MASK;
+  datamask_modify = EMPTY_MASK;
+
+  maxbias = 0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+double ComputeTempPartialKokkos<DeviceType>::compute_scalar()
+{
+  atomKK->sync(execution_space,datamask_read);
+  atomKK->k_mass.sync<DeviceType>();
+
+  invoked_scalar = update->ntimestep;
+
+  v = atomKK->k_v.view<DeviceType>();
+  if (atomKK->rmass)
+    rmass = atomKK->k_rmass.view<DeviceType>();
+  else
+    mass = atomKK->k_mass.view<DeviceType>();
+  type = atomKK->k_type.view<DeviceType>();
+  mask = atomKK->k_mask.view<DeviceType>();
+  int nlocal = atom->nlocal;
+
+  double t = 0.0;
+  CTEMP t_kk;
+
+  copymode = 1;
+  if (atomKK->rmass)
+    Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagComputeTempPartialScalar<1> >(0,nlocal),*this,t_kk);
+  else
+    Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagComputeTempPartialScalar<0> >(0,nlocal),*this,t_kk);
+  copymode = 0;
+
+  t = t_kk.t0;
+
+  MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
+  if (dynamic) dof_compute();
+  if (dof < 0.0 && natoms_temp > 0.0)
+    error->all(FLERR,"Temperature compute degrees of freedom < 0");
+  scalar *= tfactor;
+  return scalar;
+}
+
+template<class DeviceType>
+template<int RMASS>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void ComputeTempPartialKokkos<DeviceType>::operator()(TagComputeTempPartialScalar<RMASS>, const int &i, CTEMP& t_kk) const {
+  if (mask[i] & groupbit) {
+    KK_FLOAT massone = 0.0;
+    if (RMASS) massone = rmass[i];
+    else massone = mass[type[i]];
+    const KK_FLOAT xflag_kk = static_cast<KK_FLOAT>(xflag);
+    const KK_FLOAT yflag_kk = static_cast<KK_FLOAT>(yflag);
+    const KK_FLOAT zflag_kk = static_cast<KK_FLOAT>(zflag);
+    t_kk.t0 += static_cast<double>((xflag_kk*v(i,0)*v(i,0) + yflag_kk*v(i,1)*v(i,1) +
+                zflag_kk*v(i,2)*v(i,2)) * massone);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void ComputeTempPartialKokkos<DeviceType>::compute_vector()
+{
+  atomKK->sync(execution_space,datamask_read);
+  atomKK->k_mass.sync<DeviceType>();
+
+  int i;
+
+  invoked_vector = update->ntimestep;
+
+  v = atomKK->k_v.view<DeviceType>();
+  if (atomKK->rmass)
+    rmass = atomKK->k_rmass.view<DeviceType>();
+  else
+    mass = atomKK->k_mass.view<DeviceType>();
+  type = atomKK->k_type.view<DeviceType>();
+  mask = atomKK->k_mask.view<DeviceType>();
+  int nlocal = atom->nlocal;
+
+  double t[6];
+  for (i = 0; i < 6; i++) t[i] = 0.0;
+  CTEMP t_kk;
+
+  copymode = 1;
+  if (atomKK->rmass)
+    Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagComputeTempPartialVector<1> >(0,nlocal),*this,t_kk);
+  else
+    Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagComputeTempPartialVector<0> >(0,nlocal),*this,t_kk);
+  copymode = 0;
+
+  t[0] = t_kk.t0;
+  t[1] = t_kk.t1;
+  t[2] = t_kk.t2;
+  t[3] = t_kk.t3;
+  t[4] = t_kk.t4;
+  t[5] = t_kk.t5;
+
+  MPI_Allreduce(t,vector,6,MPI_DOUBLE,MPI_SUM,world);
+  for (i = 0; i < 6; i++) vector[i] *= force->mvv2e;
+}
+
+template<class DeviceType>
+template<int RMASS>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void ComputeTempPartialKokkos<DeviceType>::operator()(TagComputeTempPartialVector<RMASS>, const int &i, CTEMP& t_kk) const {
+  if (mask[i] & groupbit) {
+    KK_FLOAT massone = 0.0;
+    if (RMASS) massone = rmass[i];
+    else massone = mass[type[i]];
+    const KK_FLOAT xflag_kk = static_cast<KK_FLOAT>(xflag);
+    const KK_FLOAT yflag_kk = static_cast<KK_FLOAT>(yflag);
+    const KK_FLOAT zflag_kk = static_cast<KK_FLOAT>(zflag);
+    t_kk.t0 += static_cast<double>(massone * xflag_kk*v(i,0)*v(i,0));
+    t_kk.t1 += static_cast<double>(massone * yflag_kk*v(i,1)*v(i,1));
+    t_kk.t2 += static_cast<double>(massone * zflag_kk*v(i,2)*v(i,2));
+    t_kk.t3 += static_cast<double>(massone * xflag_kk*yflag_kk*v(i,0)*v(i,1));
+    t_kk.t4 += static_cast<double>(massone * xflag_kk*zflag_kk*v(i,0)*v(i,2));
+    t_kk.t5 += static_cast<double>(massone * yflag_kk*zflag_kk*v(i,1)*v(i,2));
+  }
+}
+
+/* ----------------------------------------------------------------------
+   remove velocity bias from all atoms to leave thermal velocity
+   the bias is the velocity in the non-thermostatted dimensions
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void ComputeTempPartialKokkos<DeviceType>::remove_bias_all()
+{
+  remove_bias_all_kk();
+  atomKK->sync(Host,V_MASK);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void ComputeTempPartialKokkos<DeviceType>::remove_bias_all_kk()
+{
+  atomKK->sync(execution_space,V_MASK|MASK_MASK);
+  v = atomKK->k_v.view<DeviceType>();
+  mask = atomKK->k_mask.view<DeviceType>();
+  int nlocal = atom->nlocal;
+
+  if (atom->nmax > maxbias) {
+    maxbias = atom->nmax;
+    vbiasall = typename AT::t_kkfloat_1d_3("temp/partial/kk:vbiasall", maxbias);
+  }
+
+  copymode = 1;
+  Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagComputeTempPartialRemoveBias >(0,nlocal),*this);
+  copymode = 0;
+
+  atomKK->modified(execution_space,V_MASK);
+}
+
+template<class DeviceType>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void ComputeTempPartialKokkos<DeviceType>::operator()(TagComputeTempPartialRemoveBias, const int &i) const {
+  if (mask[i] & groupbit) {
+    if (!xflag) { vbiasall(i,0) = v(i,0); v(i,0) = 0.0; }
+    if (!yflag) { vbiasall(i,1) = v(i,1); v(i,1) = 0.0; }
+    if (!zflag) { vbiasall(i,2) = v(i,2); v(i,2) = 0.0; }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   add back in velocity bias to all atoms removed by remove_bias_all()
+   assume remove_bias_all() was previously called
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void ComputeTempPartialKokkos<DeviceType>::restore_bias_all()
+{
+  restore_bias_all_kk();
+  atomKK->sync(Host,V_MASK);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void ComputeTempPartialKokkos<DeviceType>::restore_bias_all_kk()
+{
+  atomKK->sync(execution_space,V_MASK|MASK_MASK);
+  v = atomKK->k_v.view<DeviceType>();
+  mask = atomKK->k_mask.view<DeviceType>();
+  int nlocal = atom->nlocal;
+
+  copymode = 1;
+  Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagComputeTempPartialRestoreBias >(0,nlocal),*this);
+  copymode = 0;
+
+  atomKK->modified(execution_space,V_MASK);
+}
+
+template<class DeviceType>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void ComputeTempPartialKokkos<DeviceType>::operator()(TagComputeTempPartialRestoreBias, const int &i) const {
+  if (mask[i] & groupbit) {
+    if (!xflag) v(i,0) += vbiasall(i,0);
+    if (!yflag) v(i,1) += vbiasall(i,1);
+    if (!zflag) v(i,2) += vbiasall(i,2);
+  }
+}
+
+/* ----------------------------------------------------------------------
+   reset thermal velocity of all atoms to be consistent with bias
+   called from velocity command after it creates thermal velocities
+   this re-zeroes components that should stay zero
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void ComputeTempPartialKokkos<DeviceType>::reapply_bias_all()
+{
+  atomKK->sync(execution_space,V_MASK|MASK_MASK);
+  v = atomKK->k_v.view<DeviceType>();
+  mask = atomKK->k_mask.view<DeviceType>();
+  int nlocal = atom->nlocal;
+
+  copymode = 1;
+  Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagComputeTempPartialReapplyBias >(0,nlocal),*this);
+  copymode = 0;
+
+  atomKK->modified(execution_space,V_MASK);
+  atomKK->sync(Host,V_MASK);
+}
+
+template<class DeviceType>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void ComputeTempPartialKokkos<DeviceType>::operator()(TagComputeTempPartialReapplyBias, const int &i) const {
+  if (mask[i] & groupbit) {
+    if (!xflag) v(i,0) = 0.0;
+    if (!yflag) v(i,1) = 0.0;
+    if (!zflag) v(i,2) = 0.0;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+namespace LAMMPS_NS {
+template class ComputeTempPartialKokkos<LMPDeviceType>;
+#ifdef LMP_KOKKOS_GPU
+template class ComputeTempPartialKokkos<LMPHostType>;
+#endif
+}
diff --git a/src/KOKKOS/compute_temp_partial_kokkos.h b/src/KOKKOS/compute_temp_partial_kokkos.h
new file mode 100644
index 00000000000..2575fd28d82
--- /dev/null
+++ b/src/KOKKOS/compute_temp_partial_kokkos.h
@@ -0,0 +1,116 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef COMPUTE_CLASS
+// clang-format off
+ComputeStyle(temp/partial/kk,ComputeTempPartialKokkos<LMPDeviceType>);
+ComputeStyle(temp/partial/kk/device,ComputeTempPartialKokkos<LMPDeviceType>);
+ComputeStyle(temp/partial/kk/host,ComputeTempPartialKokkos<LMPHostType>);
+// clang-format on
+#else
+
+// clang-format off
+#ifndef LMP_COMPUTE_TEMP_PARTIAL_KOKKOS_H
+#define LMP_COMPUTE_TEMP_PARTIAL_KOKKOS_H
+
+#include "compute_temp_partial.h"
+#include "kokkos_type.h"
+
+namespace LAMMPS_NS {
+
+template<int RMASS>
+struct TagComputeTempPartialScalar{};
+
+template<int RMASS>
+struct TagComputeTempPartialVector{};
+
+struct TagComputeTempPartialRemoveBias{};
+
+struct TagComputeTempPartialRestoreBias{};
+
+struct TagComputeTempPartialReapplyBias{};
+
+template<class DeviceType>
+class ComputeTempPartialKokkos : public ComputeTempPartial {
+ public:
+
+  struct s_CTEMP {
+    double t0, t1, t2, t3, t4, t5;
+// NOLINTNEXTLINE
+    KOKKOS_INLINE_FUNCTION
+    s_CTEMP() {
+      t0 = t1 = t2 = t3 = t4 = t5 = 0.0;
+    }
+// NOLINTNEXTLINE
+    KOKKOS_INLINE_FUNCTION
+    s_CTEMP& operator+=(const s_CTEMP &rhs) {
+      t0 += rhs.t0;
+      t1 += rhs.t1;
+      t2 += rhs.t2;
+      t3 += rhs.t3;
+      t4 += rhs.t4;
+      t5 += rhs.t5;
+      return *this;
+    }
+  };
+
+  typedef s_CTEMP CTEMP;
+  typedef DeviceType device_type;
+  typedef ArrayTypes<DeviceType> AT;
+  typedef CTEMP value_type;
+
+  ComputeTempPartialKokkos(class LAMMPS *, int, char **);
+  double compute_scalar() override;
+  void compute_vector() override;
+
+  void remove_bias_all() override;
+  void remove_bias_all_kk() override;
+  void restore_bias_all() override;
+  void restore_bias_all_kk() override;
+  void reapply_bias_all() override;
+
+  template<int RMASS>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagComputeTempPartialScalar<RMASS>, const int&, CTEMP&) const;
+
+  template<int RMASS>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagComputeTempPartialVector<RMASS>, const int&, CTEMP&) const;
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagComputeTempPartialRemoveBias, const int&) const;
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagComputeTempPartialRestoreBias, const int&) const;
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagComputeTempPartialReapplyBias, const int&) const;
+
+ protected:
+  typename AT::t_kkfloat_1d_3 v;
+  typename AT::t_kkfloat_1d_3 vbiasall;
+  typename AT::t_kkfloat_1d_randomread rmass;
+  typename AT::t_kkfloat_1d_randomread mass;
+  typename AT::t_int_1d_randomread type;
+  typename AT::t_int_1d_randomread mask;
+};
+
+}    // namespace LAMMPS_NS
+
+#endif
+#endif
diff --git a/src/KOKKOS/compute_temp_profile_kokkos.cpp b/src/KOKKOS/compute_temp_profile_kokkos.cpp
new file mode 100644
index 00000000000..48c2d5ea764
--- /dev/null
+++ b/src/KOKKOS/compute_temp_profile_kokkos.cpp
@@ -0,0 +1,469 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "compute_temp_profile_kokkos.h"
+
+#include "atom_kokkos.h"
+#include "atom_masks.h"
+#include "domain.h"
+#include "error.h"
+#include "force.h"
+#include "memory.h"
+#include "update.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+ComputeTempProfileKokkos<DeviceType>::ComputeTempProfileKokkos(LAMMPS *lmp, int narg, char **arg) :
+  ComputeTempProfile(lmp, narg, arg)
+{
+  kokkosable = 1;
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+
+  datamask_read = X_MASK | V_MASK | MASK_MASK | RMASS_MASK | TYPE_MASK;
+  datamask_modify = EMPTY_MASK;
+
+  maxbin = 0;
+
+  // per-bin accumulators (nbins, ncount are set by the base constructor).
+  // the sums are accumulated in double regardless of the precision of the
+  // per-atom data, and the host mirrors are persistent so no per-step
+  // allocations happen on GPU builds.
+
+  d_vbin = t_double_2d("temp/profile/kk:vbin", nbins, ncount);
+  d_binave = t_double_2d("temp/profile/kk:binave", nbins, ncount);
+  h_vbin = Kokkos::create_mirror_view(d_vbin);
+  h_binave = Kokkos::create_mirror_view(d_binave);
+}
+
+/* ----------------------------------------------------------------------
+   compute average COM velocity in each bin (device), mirrors
+   ComputeTempProfile::bin_average but with the per-atom work on device
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void ComputeTempProfileKokkos<DeviceType>::bin_average_kk()
+{
+  if (box_change) bin_setup();
+
+  // copy the binning frame into device-friendly scalars.  for triclinic
+  // boxes the base class init() pointed boxlo/boxhi/prd at the lamda-space
+  // values, so the same bin formula applies to lamda coordinates.
+
+  for (int d = 0; d < 3; d++) {
+    m_boxlo[d] = static_cast<KK_FLOAT>(boxlo[d]);
+    m_boxhi[d] = static_cast<KK_FLOAT>(boxhi[d]);
+    m_prd[d] = static_cast<KK_FLOAT>(prd[d]);
+    m_invdelta[d] = static_cast<KK_FLOAT>(invdelta[d]);
+    m_periodicity[d] = periodicity[d];
+  }
+
+  int nlocal = atom->nlocal;
+
+  if (atom->nmax > maxbin) {
+    maxbin = atom->nmax;
+    d_bin = typename AT::t_int_1d("temp/profile/kk:bin", maxbin);
+  }
+
+  // assign each atom to a bin on the device.  for triclinic boxes convert
+  // the coordinates to lamda space around the kernel; DomainKokkos does the
+  // conversions with device kernels that sync X themselves.
+
+  if (triclinic) domain->x2lamda(nlocal);
+
+  atomKK->sync(execution_space, X_MASK | MASK_MASK);
+  x = atomKK->k_x.view<DeviceType>();
+  mask = atomKK->k_mask.view<DeviceType>();
+  copymode = 1;
+  Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagComputeTempProfileBin>(0,nlocal),*this);
+  copymode = 0;
+
+  if (triclinic) domain->lamda2x(nlocal);
+
+  // keep the host bin[] array current: the inherited per-atom
+  // remove_bias()/restore_bias() (used by non-KOKKOS thermostats pointed at
+  // this compute) and compute_array() index into it.  this copies nlocal
+  // ints to the host, which is cheap next to the per-atom velocity data.
+
+  if (atom->nmax > maxatom) {
+    maxatom = atom->nmax;
+    memory->destroy(bin);
+    memory->create(bin,maxatom,"temp/profile:bin");
+  }
+  if (nlocal > 0) {
+    Kokkos::View<int*,Kokkos::HostSpace,Kokkos::MemoryTraits<Kokkos::Unmanaged>> h_bin_um(bin,nlocal);
+    Kokkos::deep_copy(h_bin_um, Kokkos::subview(d_bin, Kokkos::pair<int,int>(0,nlocal)));
+  }
+
+  // sum each atom's mass-weighted velocity, mass, and count into its bin
+
+  atomKK->sync(execution_space, V_MASK | MASK_MASK | RMASS_MASK | TYPE_MASK);
+  atomKK->k_mass.sync<DeviceType>();
+  v = atomKK->k_v.view<DeviceType>();
+  mask = atomKK->k_mask.view<DeviceType>();
+  type = atomKK->k_type.view<DeviceType>();
+  if (atomKK->rmass) rmass = atomKK->k_rmass.view<DeviceType>();
+  else mass = atomKK->k_mass.view<DeviceType>();
+
+  Kokkos::deep_copy(d_vbin, 0.0);
+
+  copymode = 1;
+  if (atomKK->rmass)
+    Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagComputeTempProfileScatter<1> >(0,nlocal),*this);
+  else
+    Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagComputeTempProfileScatter<0> >(0,nlocal),*this);
+  copymode = 0;
+
+  // sum bins across procs on the host (bit-faithful to the CPU reduction)
+
+  Kokkos::deep_copy(h_vbin, d_vbin);
+  for (int i = 0; i < nbins; i++)
+    for (int j = 0; j < ncount; j++) vbin[i][j] = h_vbin(i,j);
+
+  MPI_Allreduce(vbin[0],binave[0],nbins*ncount,MPI_DOUBLE,MPI_SUM,world);
+
+  // compute ave COM velocity in each bin, checking for no particles
+
+  int nc2 = ncount-2;
+  int nc1 = ncount-1;
+  for (int i = 0; i < nbins; i++)
+    if (binave[i][nc1] > 0.0)
+      for (int j = 0; j < nc2; j++) binave[i][j] /= binave[i][nc2];
+
+  for (int i = 0; i < nbins; i++)
+    for (int j = 0; j < ncount; j++) h_binave(i,j) = binave[i][j];
+  Kokkos::deep_copy(d_binave, h_binave);
+}
+
+template<class DeviceType>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void ComputeTempProfileKokkos<DeviceType>::operator()(TagComputeTempProfileBin, const int &i) const
+{
+  if (!(mask[i] & groupbit)) { d_bin[i] = 0; return; }
+
+  int ibinx = 0, ibiny = 0, ibinz = 0;
+  KK_FLOAT coord;
+
+  if (nbinx > 1) {
+    coord = x(i,0);
+    if (m_periodicity[0]) {
+      if (coord < m_boxlo[0]) coord += m_prd[0];
+      if (coord >= m_boxhi[0]) coord -= m_prd[0];
+    }
+    ibinx = static_cast<int>((coord - m_boxlo[0]) * m_invdelta[0]);
+    if (ibinx < 0) ibinx = 0;
+    if (ibinx > nbinx-1) ibinx = nbinx-1;
+  }
+  if (nbiny > 1) {
+    coord = x(i,1);
+    if (m_periodicity[1]) {
+      if (coord < m_boxlo[1]) coord += m_prd[1];
+      if (coord >= m_boxhi[1]) coord -= m_prd[1];
+    }
+    ibiny = static_cast<int>((coord - m_boxlo[1]) * m_invdelta[1]);
+    if (ibiny < 0) ibiny = 0;
+    if (ibiny > nbiny-1) ibiny = nbiny-1;
+  }
+  if (nbinz > 1) {
+    coord = x(i,2);
+    if (m_periodicity[2]) {
+      if (coord < m_boxlo[2]) coord += m_prd[2];
+      if (coord >= m_boxhi[2]) coord -= m_prd[2];
+    }
+    ibinz = static_cast<int>((coord - m_boxlo[2]) * m_invdelta[2]);
+    if (ibinz < 0) ibinz = 0;
+    if (ibinz > nbinz-1) ibinz = nbinz-1;
+  }
+
+  d_bin[i] = nbinx*nbiny*ibinz + nbinx*ibiny + ibinx;
+}
+
+template<class DeviceType>
+template<int RMASS>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void ComputeTempProfileKokkos<DeviceType>::operator()(TagComputeTempProfileScatter<RMASS>, const int &i) const
+{
+  if (mask[i] & groupbit) {
+    const int ibin = d_bin[i];
+    double massone;
+    if (RMASS) massone = static_cast<double>(rmass[i]);
+    else massone = static_cast<double>(mass[type[i]]);
+    if (xflag) Kokkos::atomic_add(&d_vbin(ibin,ivx), massone*(double)v(i,0));
+    if (yflag) Kokkos::atomic_add(&d_vbin(ibin,ivy), massone*(double)v(i,1));
+    if (zflag) Kokkos::atomic_add(&d_vbin(ibin,ivz), massone*(double)v(i,2));
+    Kokkos::atomic_add(&d_vbin(ibin,ncount-2), massone);
+    Kokkos::atomic_add(&d_vbin(ibin,ncount-1), 1.0);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+double ComputeTempProfileKokkos<DeviceType>::compute_scalar()
+{
+  invoked_scalar = update->ntimestep;
+
+  bin_average_kk();
+
+  int nlocal = atom->nlocal;
+
+  CTEMP t_kk;
+  copymode = 1;
+  if (atomKK->rmass)
+    Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagComputeTempProfileScalar<1> >(0,nlocal),*this,t_kk);
+  else
+    Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagComputeTempProfileScalar<0> >(0,nlocal),*this,t_kk);
+  copymode = 0;
+
+  double t = t_kk.t0;
+  MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
+  if (dynamic) dof_compute();
+  if (dof < 0.0 && natoms_temp > 0.0)
+    error->all(FLERR,"Temperature compute degrees of freedom < 0");
+  scalar *= tfactor;
+  return scalar;
+}
+
+template<class DeviceType>
+template<int RMASS>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void ComputeTempProfileKokkos<DeviceType>::operator()(TagComputeTempProfileScalar<RMASS>, const int &i, CTEMP& t_kk) const
+{
+  if (mask[i] & groupbit) {
+    const int ibin = d_bin[i];
+    double vt0 = static_cast<double>(v(i,0)), vt1 = static_cast<double>(v(i,1)), vt2 = static_cast<double>(v(i,2));
+    if (xflag) vt0 -= d_binave(ibin,ivx);
+    if (yflag) vt1 -= d_binave(ibin,ivy);
+    if (zflag) vt2 -= d_binave(ibin,ivz);
+    double massone;
+    if (RMASS) massone = static_cast<double>(rmass[i]);
+    else massone = static_cast<double>(mass[type[i]]);
+    t_kk.t0 += (vt0*vt0 + vt1*vt1 + vt2*vt2) * massone;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void ComputeTempProfileKokkos<DeviceType>::compute_vector()
+{
+  int i;
+
+  invoked_vector = update->ntimestep;
+
+  bin_average_kk();
+
+  int nlocal = atom->nlocal;
+
+  CTEMP t_kk;
+  copymode = 1;
+  if (atomKK->rmass)
+    Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagComputeTempProfileVector<1> >(0,nlocal),*this,t_kk);
+  else
+    Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagComputeTempProfileVector<0> >(0,nlocal),*this,t_kk);
+  copymode = 0;
+
+  double t[6];
+  t[0] = t_kk.t0; t[1] = t_kk.t1; t[2] = t_kk.t2;
+  t[3] = t_kk.t3; t[4] = t_kk.t4; t[5] = t_kk.t5;
+
+  MPI_Allreduce(t,vector,6,MPI_DOUBLE,MPI_SUM,world);
+  for (i = 0; i < 6; i++) vector[i] *= force->mvv2e;
+}
+
+template<class DeviceType>
+template<int RMASS>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void ComputeTempProfileKokkos<DeviceType>::operator()(TagComputeTempProfileVector<RMASS>, const int &i, CTEMP& t_kk) const
+{
+  if (mask[i] & groupbit) {
+    const int ibin = d_bin[i];
+    double vt0 = static_cast<double>(v(i,0)), vt1 = static_cast<double>(v(i,1)), vt2 = static_cast<double>(v(i,2));
+    if (xflag) vt0 -= d_binave(ibin,ivx);
+    if (yflag) vt1 -= d_binave(ibin,ivy);
+    if (zflag) vt2 -= d_binave(ibin,ivz);
+    double massone;
+    if (RMASS) massone = static_cast<double>(rmass[i]);
+    else massone = static_cast<double>(mass[type[i]]);
+    t_kk.t0 += massone * vt0*vt0;
+    t_kk.t1 += massone * vt1*vt1;
+    t_kk.t2 += massone * vt2*vt2;
+    t_kk.t3 += massone * vt0*vt1;
+    t_kk.t4 += massone * vt0*vt2;
+    t_kk.t5 += massone * vt1*vt2;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   per-bin temperature output (rare diagnostic path): mirrors the base
+   compute_array(), but bins via bin_average_kk() -- the base bin_assign()
+   cannot be used here because DomainKokkos::x2lamda(int) converts the
+   coordinates on the device, which the host loop would not see
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void ComputeTempProfileKokkos<DeviceType>::compute_array()
+{
+  int i,ibin;
+  double vthermal[3];
+
+  invoked_array = update->ntimestep;
+
+  bin_average_kk();
+
+  atomKK->sync(Host, V_MASK | MASK_MASK | RMASS_MASK | TYPE_MASK);
+  // the loop below reads the plain double array, i.e. the legacy host side of
+  // the transform view, which sync<LMPHostType>() would not refresh
+  atomKK->k_mass.sync_host();
+
+  double **v = atom->v;
+  double *mass = atom->mass;
+  double *rmass = atom->rmass;
+  int *type = atom->type;
+  int *mask = atom->mask;
+  int nlocal = atom->nlocal;
+
+  for (i = 0; i < nbins; i++) tbin[i] = 0.0;
+
+  for (i = 0; i < nlocal; i++)
+    if (mask[i] & groupbit) {
+      ibin = bin[i];
+      if (xflag) vthermal[0] = v[i][0] - binave[ibin][ivx];
+      else vthermal[0] = v[i][0];
+      if (yflag) vthermal[1] = v[i][1] - binave[ibin][ivy];
+      else vthermal[1] = v[i][1];
+      if (zflag) vthermal[2] = v[i][2] - binave[ibin][ivz];
+      else vthermal[2] = v[i][2];
+
+      if (rmass)
+        tbin[ibin] += (vthermal[0]*vthermal[0] + vthermal[1]*vthermal[1] +
+                       vthermal[2]*vthermal[2]) * rmass[i];
+      else
+        tbin[ibin] += (vthermal[0]*vthermal[0] + vthermal[1]*vthermal[1] +
+                       vthermal[2]*vthermal[2]) * mass[type[i]];
+    }
+
+  MPI_Allreduce(tbin,tbinall,nbins,MPI_DOUBLE,MPI_SUM,world);
+
+  double totcount = 0.0;
+  for (i = 0; i < nbins; i++) {
+    array[i][0] = binave[i][ncount-1];
+    totcount += array[i][0];
+  }
+  double nper = (totcount > 0.0) ? domain->dimension - (extra_dof + fix_dof)/totcount : 0.0;
+  double dofbin, tfactorbin;
+  for (i = 0; i < nbins; i++) {
+    if (array[i][0] > 0.0) {
+      dofbin = nper*array[i][0] - nstreaming;
+      tfactorbin = (dofbin > 0.0) ? force->mvv2e / (dofbin * force->boltz) : 0.0;
+      array[i][1] = tfactorbin*tbinall[i];
+    } else array[i][1] = 0.0;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   remove velocity bias from all atoms to leave thermal velocity
+   bias is the binned streaming (COM) velocity computed by the last
+   compute_scalar()/compute_vector() (mirrors the CPU assumption)
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void ComputeTempProfileKokkos<DeviceType>::remove_bias_all()
+{
+  remove_bias_all_kk();
+  atomKK->sync(Host,V_MASK);
+}
+
+template<class DeviceType>
+void ComputeTempProfileKokkos<DeviceType>::remove_bias_all_kk()
+{
+  atomKK->sync(execution_space,V_MASK|MASK_MASK);
+  v = atomKK->k_v.view<DeviceType>();
+  mask = atomKK->k_mask.view<DeviceType>();
+  int nlocal = atom->nlocal;
+
+  copymode = 1;
+  Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagComputeTempProfileRemoveBias >(0,nlocal),*this);
+  copymode = 0;
+
+  atomKK->modified(execution_space,V_MASK);
+}
+
+template<class DeviceType>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void ComputeTempProfileKokkos<DeviceType>::operator()(TagComputeTempProfileRemoveBias, const int &i) const
+{
+  if (mask[i] & groupbit) {
+    const int ibin = d_bin[i];
+    if (xflag) v(i,0) -= static_cast<KK_FLOAT>(d_binave(ibin,ivx));
+    if (yflag) v(i,1) -= static_cast<KK_FLOAT>(d_binave(ibin,ivy));
+    if (zflag) v(i,2) -= static_cast<KK_FLOAT>(d_binave(ibin,ivz));
+  }
+}
+
+/* ----------------------------------------------------------------------
+   add back in velocity bias to all atoms removed by remove_bias_all()
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void ComputeTempProfileKokkos<DeviceType>::restore_bias_all()
+{
+  restore_bias_all_kk();
+  atomKK->sync(Host,V_MASK);
+}
+
+template<class DeviceType>
+void ComputeTempProfileKokkos<DeviceType>::restore_bias_all_kk()
+{
+  atomKK->sync(execution_space,V_MASK|MASK_MASK);
+  v = atomKK->k_v.view<DeviceType>();
+  mask = atomKK->k_mask.view<DeviceType>();
+  int nlocal = atom->nlocal;
+
+  copymode = 1;
+  Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagComputeTempProfileRestoreBias >(0,nlocal),*this);
+  copymode = 0;
+
+  atomKK->modified(execution_space,V_MASK);
+}
+
+template<class DeviceType>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void ComputeTempProfileKokkos<DeviceType>::operator()(TagComputeTempProfileRestoreBias, const int &i) const
+{
+  if (mask[i] & groupbit) {
+    const int ibin = d_bin[i];
+    if (xflag) v(i,0) += static_cast<KK_FLOAT>(d_binave(ibin,ivx));
+    if (yflag) v(i,1) += static_cast<KK_FLOAT>(d_binave(ibin,ivy));
+    if (zflag) v(i,2) += static_cast<KK_FLOAT>(d_binave(ibin,ivz));
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+namespace LAMMPS_NS {
+template class ComputeTempProfileKokkos<LMPDeviceType>;
+#ifdef LMP_KOKKOS_GPU
+template class ComputeTempProfileKokkos<LMPHostType>;
+#endif
+}
diff --git a/src/KOKKOS/compute_temp_profile_kokkos.h b/src/KOKKOS/compute_temp_profile_kokkos.h
new file mode 100644
index 00000000000..a89c22e4e0d
--- /dev/null
+++ b/src/KOKKOS/compute_temp_profile_kokkos.h
@@ -0,0 +1,137 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef COMPUTE_CLASS
+// clang-format off
+ComputeStyle(temp/profile/kk,ComputeTempProfileKokkos<LMPDeviceType>);
+ComputeStyle(temp/profile/kk/device,ComputeTempProfileKokkos<LMPDeviceType>);
+ComputeStyle(temp/profile/kk/host,ComputeTempProfileKokkos<LMPHostType>);
+// clang-format on
+#else
+
+// clang-format off
+#ifndef LMP_COMPUTE_TEMP_PROFILE_KOKKOS_H
+#define LMP_COMPUTE_TEMP_PROFILE_KOKKOS_H
+
+#include "compute_temp_profile.h"
+#include "kokkos_type.h"
+
+namespace LAMMPS_NS {
+
+struct TagComputeTempProfileBin{};
+
+template<int RMASS>
+struct TagComputeTempProfileScatter{};
+
+template<int RMASS>
+struct TagComputeTempProfileScalar{};
+
+template<int RMASS>
+struct TagComputeTempProfileVector{};
+
+struct TagComputeTempProfileRemoveBias{};
+
+struct TagComputeTempProfileRestoreBias{};
+
+template<class DeviceType>
+class ComputeTempProfileKokkos : public ComputeTempProfile {
+ public:
+
+  struct s_CTEMP {
+    double t0, t1, t2, t3, t4, t5;
+// NOLINTNEXTLINE
+    KOKKOS_INLINE_FUNCTION
+    s_CTEMP() {
+      t0 = t1 = t2 = t3 = t4 = t5 = 0.0;
+    }
+// NOLINTNEXTLINE
+    KOKKOS_INLINE_FUNCTION
+    s_CTEMP& operator+=(const s_CTEMP &rhs) {
+      t0 += rhs.t0; t1 += rhs.t1; t2 += rhs.t2;
+      t3 += rhs.t3; t4 += rhs.t4; t5 += rhs.t5;
+      return *this;
+    }
+  };
+
+  typedef s_CTEMP CTEMP;
+  typedef DeviceType device_type;
+  typedef ArrayTypes<DeviceType> AT;
+  typedef CTEMP value_type;
+
+  ComputeTempProfileKokkos(class LAMMPS *, int, char **);
+
+  double compute_scalar() override;
+  void compute_vector() override;
+  void compute_array() override;
+
+  void remove_bias_all() override;
+  void remove_bias_all_kk() override;
+  void restore_bias_all() override;
+  void restore_bias_all_kk() override;
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagComputeTempProfileBin, const int&) const;
+
+  template<int RMASS>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagComputeTempProfileScatter<RMASS>, const int&) const;
+
+  template<int RMASS>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagComputeTempProfileScalar<RMASS>, const int&, CTEMP&) const;
+
+  template<int RMASS>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagComputeTempProfileVector<RMASS>, const int&, CTEMP&) const;
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagComputeTempProfileRemoveBias, const int&) const;
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagComputeTempProfileRestoreBias, const int&) const;
+
+ protected:
+  // average COM velocity per bin (device), mirroring ComputeTempProfile::bin_average
+  void bin_average_kk();
+
+  typedef Kokkos::View<double**, DeviceType> t_double_2d;
+
+  typename AT::t_kkfloat_1d_3_lr_randomread x;
+  typename AT::t_kkfloat_1d_3 v;
+  typename AT::t_kkfloat_1d_randomread rmass;
+  typename AT::t_kkfloat_1d_randomread mass;
+  typename AT::t_int_1d_randomread type;
+  typename AT::t_int_1d_randomread mask;
+
+  t_double_2d d_vbin;                    // per-bin mass-weighted v + mass + count (scatter)
+  t_double_2d d_binave;                  // per-bin COM velocity (after Allreduce + divide)
+  typename t_double_2d::host_mirror_type h_vbin, h_binave;   // persistent host mirrors
+  typename AT::t_int_1d d_bin;           // per-atom bin index
+
+  int maxbin;
+
+  // binning frame copied to device-friendly scalars (orthogonal path)
+  KK_FLOAT m_boxlo[3], m_boxhi[3], m_prd[3], m_invdelta[3];
+  int m_periodicity[3];
+};
+
+}    // namespace LAMMPS_NS
+
+#endif
+#endif
diff --git a/src/KOKKOS/compute_temp_ramp_kokkos.cpp b/src/KOKKOS/compute_temp_ramp_kokkos.cpp
new file mode 100644
index 00000000000..f66ff414728
--- /dev/null
+++ b/src/KOKKOS/compute_temp_ramp_kokkos.cpp
@@ -0,0 +1,252 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "compute_temp_ramp_kokkos.h"
+
+#include "atom_kokkos.h"
+#include "atom_masks.h"
+#include "error.h"
+#include "force.h"
+#include "update.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+ComputeTempRampKokkos<DeviceType>::ComputeTempRampKokkos(LAMMPS *lmp, int narg, char **arg) :
+  ComputeTempRamp(lmp, narg, arg)
+{
+  kokkosable = 1;
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+
+  datamask_read = X_MASK | V_MASK | MASK_MASK | RMASS_MASK | TYPE_MASK;
+  datamask_modify = EMPTY_MASK;
+
+  maxbias = 0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+double ComputeTempRampKokkos<DeviceType>::compute_scalar()
+{
+  atomKK->sync(execution_space,datamask_read);
+  atomKK->k_mass.sync<DeviceType>();
+
+  invoked_scalar = update->ntimestep;
+
+  x = atomKK->k_x.view<DeviceType>();
+  v = atomKK->k_v.view<DeviceType>();
+  if (atomKK->rmass)
+    rmass = atomKK->k_rmass.view<DeviceType>();
+  else
+    mass = atomKK->k_mass.view<DeviceType>();
+  type = atomKK->k_type.view<DeviceType>();
+  mask = atomKK->k_mask.view<DeviceType>();
+  int nlocal = atom->nlocal;
+
+  CTEMP t_kk;
+
+  copymode = 1;
+  if (atomKK->rmass)
+    Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagComputeTempRampScalar<1> >(0,nlocal),*this,t_kk);
+  else
+    Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagComputeTempRampScalar<0> >(0,nlocal),*this,t_kk);
+  copymode = 0;
+
+  double t = t_kk.t0;
+
+  MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
+  if (dynamic) dof_compute();
+  if (dof < 0.0 && natoms_temp > 0.0)
+    error->all(FLERR,"Temperature compute degrees of freedom < 0");
+  scalar *= tfactor;
+  return scalar;
+}
+
+template<class DeviceType>
+template<int RMASS>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void ComputeTempRampKokkos<DeviceType>::operator()(TagComputeTempRampScalar<RMASS>, const int &i, CTEMP& t_kk) const {
+  if (mask[i] & groupbit) {
+    double vthermal[3];
+    vthermal[0] = static_cast<double>(v(i,0));
+    vthermal[1] = static_cast<double>(v(i,1));
+    vthermal[2] = static_cast<double>(v(i,2));
+    vthermal[v_dim] -= ramp_bias(i);
+    double massone;
+    if (RMASS) massone = static_cast<double>(rmass[i]);
+    else massone = static_cast<double>(mass[type[i]]);
+    t_kk.t0 += (vthermal[0]*vthermal[0] + vthermal[1]*vthermal[1] +
+                vthermal[2]*vthermal[2]) * massone;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void ComputeTempRampKokkos<DeviceType>::compute_vector()
+{
+  atomKK->sync(execution_space,datamask_read);
+  atomKK->k_mass.sync<DeviceType>();
+
+  int i;
+
+  invoked_vector = update->ntimestep;
+
+  x = atomKK->k_x.view<DeviceType>();
+  v = atomKK->k_v.view<DeviceType>();
+  if (atomKK->rmass)
+    rmass = atomKK->k_rmass.view<DeviceType>();
+  else
+    mass = atomKK->k_mass.view<DeviceType>();
+  type = atomKK->k_type.view<DeviceType>();
+  mask = atomKK->k_mask.view<DeviceType>();
+  int nlocal = atom->nlocal;
+
+  CTEMP t_kk;
+
+  copymode = 1;
+  if (atomKK->rmass)
+    Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagComputeTempRampVector<1> >(0,nlocal),*this,t_kk);
+  else
+    Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagComputeTempRampVector<0> >(0,nlocal),*this,t_kk);
+  copymode = 0;
+
+  double t[6];
+  t[0] = t_kk.t0; t[1] = t_kk.t1; t[2] = t_kk.t2;
+  t[3] = t_kk.t3; t[4] = t_kk.t4; t[5] = t_kk.t5;
+
+  MPI_Allreduce(t,vector,6,MPI_DOUBLE,MPI_SUM,world);
+  for (i = 0; i < 6; i++) vector[i] *= force->mvv2e;
+}
+
+template<class DeviceType>
+template<int RMASS>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void ComputeTempRampKokkos<DeviceType>::operator()(TagComputeTempRampVector<RMASS>, const int &i, CTEMP& t_kk) const {
+  if (mask[i] & groupbit) {
+    double vthermal[3];
+    vthermal[0] = static_cast<double>(v(i,0));
+    vthermal[1] = static_cast<double>(v(i,1));
+    vthermal[2] = static_cast<double>(v(i,2));
+    vthermal[v_dim] -= ramp_bias(i);
+    double massone;
+    if (RMASS) massone = static_cast<double>(rmass[i]);
+    else massone = static_cast<double>(mass[type[i]]);
+    t_kk.t0 += massone * vthermal[0]*vthermal[0];
+    t_kk.t1 += massone * vthermal[1]*vthermal[1];
+    t_kk.t2 += massone * vthermal[2]*vthermal[2];
+    t_kk.t3 += massone * vthermal[0]*vthermal[1];
+    t_kk.t4 += massone * vthermal[0]*vthermal[2];
+    t_kk.t5 += massone * vthermal[1]*vthermal[2];
+  }
+}
+
+/* ----------------------------------------------------------------------
+   remove velocity bias from all atoms to leave thermal velocity
+   the bias is the ramped velocity profile at the atom's coordinate
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void ComputeTempRampKokkos<DeviceType>::remove_bias_all()
+{
+  remove_bias_all_kk();
+  atomKK->sync(Host,V_MASK);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void ComputeTempRampKokkos<DeviceType>::remove_bias_all_kk()
+{
+  atomKK->sync(execution_space,X_MASK|V_MASK|MASK_MASK);
+  x = atomKK->k_x.view<DeviceType>();
+  v = atomKK->k_v.view<DeviceType>();
+  mask = atomKK->k_mask.view<DeviceType>();
+  int nlocal = atom->nlocal;
+
+  if (atom->nmax > maxbias) {
+    maxbias = atom->nmax;
+    vbiasall = typename AT::t_kkfloat_1d_3("temp/ramp/kk:vbiasall", maxbias);
+  }
+
+  copymode = 1;
+  Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagComputeTempRampRemoveBias >(0,nlocal),*this);
+  copymode = 0;
+
+  atomKK->modified(execution_space,V_MASK);
+}
+
+template<class DeviceType>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void ComputeTempRampKokkos<DeviceType>::operator()(TagComputeTempRampRemoveBias, const int &i) const {
+  if (mask[i] & groupbit) {
+    const double vramp = ramp_bias(i);
+    vbiasall(i,v_dim) = static_cast<KK_FLOAT>(vramp);
+    v(i,v_dim) -= static_cast<KK_FLOAT>(vramp);
+  }
+}
+
+/* ----------------------------------------------------------------------
+   add back in velocity bias to all atoms removed by remove_bias_all()
+   assume remove_bias_all() was previously called
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void ComputeTempRampKokkos<DeviceType>::restore_bias_all()
+{
+  restore_bias_all_kk();
+  atomKK->sync(Host,V_MASK);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void ComputeTempRampKokkos<DeviceType>::restore_bias_all_kk()
+{
+  atomKK->sync(execution_space,V_MASK|MASK_MASK);
+  v = atomKK->k_v.view<DeviceType>();
+  mask = atomKK->k_mask.view<DeviceType>();
+  int nlocal = atom->nlocal;
+
+  copymode = 1;
+  Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagComputeTempRampRestoreBias >(0,nlocal),*this);
+  copymode = 0;
+
+  atomKK->modified(execution_space,V_MASK);
+}
+
+template<class DeviceType>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void ComputeTempRampKokkos<DeviceType>::operator()(TagComputeTempRampRestoreBias, const int &i) const {
+  if (mask[i] & groupbit) {
+    v(i,v_dim) += vbiasall(i,v_dim);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+namespace LAMMPS_NS {
+template class ComputeTempRampKokkos<LMPDeviceType>;
+#ifdef LMP_KOKKOS_GPU
+template class ComputeTempRampKokkos<LMPHostType>;
+#endif
+}
diff --git a/src/KOKKOS/compute_temp_ramp_kokkos.h b/src/KOKKOS/compute_temp_ramp_kokkos.h
new file mode 100644
index 00000000000..21eb0a5bd8f
--- /dev/null
+++ b/src/KOKKOS/compute_temp_ramp_kokkos.h
@@ -0,0 +1,115 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef COMPUTE_CLASS
+// clang-format off
+ComputeStyle(temp/ramp/kk,ComputeTempRampKokkos<LMPDeviceType>);
+ComputeStyle(temp/ramp/kk/device,ComputeTempRampKokkos<LMPDeviceType>);
+ComputeStyle(temp/ramp/kk/host,ComputeTempRampKokkos<LMPHostType>);
+// clang-format on
+#else
+
+// clang-format off
+#ifndef LMP_COMPUTE_TEMP_RAMP_KOKKOS_H
+#define LMP_COMPUTE_TEMP_RAMP_KOKKOS_H
+
+#include "compute_temp_ramp.h"
+#include "kokkos_type.h"
+
+namespace LAMMPS_NS {
+
+template<int RMASS>
+struct TagComputeTempRampScalar{};
+
+template<int RMASS>
+struct TagComputeTempRampVector{};
+
+struct TagComputeTempRampRemoveBias{};
+
+struct TagComputeTempRampRestoreBias{};
+
+template<class DeviceType>
+class ComputeTempRampKokkos : public ComputeTempRamp {
+ public:
+
+  struct s_CTEMP {
+    double t0, t1, t2, t3, t4, t5;
+// NOLINTNEXTLINE
+    KOKKOS_INLINE_FUNCTION
+    s_CTEMP() {
+      t0 = t1 = t2 = t3 = t4 = t5 = 0.0;
+    }
+// NOLINTNEXTLINE
+    KOKKOS_INLINE_FUNCTION
+    s_CTEMP& operator+=(const s_CTEMP &rhs) {
+      t0 += rhs.t0; t1 += rhs.t1; t2 += rhs.t2;
+      t3 += rhs.t3; t4 += rhs.t4; t5 += rhs.t5;
+      return *this;
+    }
+  };
+
+  typedef s_CTEMP CTEMP;
+  typedef DeviceType device_type;
+  typedef ArrayTypes<DeviceType> AT;
+  typedef CTEMP value_type;
+
+  ComputeTempRampKokkos(class LAMMPS *, int, char **);
+  double compute_scalar() override;
+  void compute_vector() override;
+
+  void remove_bias_all() override;
+  void remove_bias_all_kk() override;
+  void restore_bias_all() override;
+  void restore_bias_all_kk() override;
+
+  template<int RMASS>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagComputeTempRampScalar<RMASS>, const int&, CTEMP&) const;
+
+  template<int RMASS>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagComputeTempRampVector<RMASS>, const int&, CTEMP&) const;
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagComputeTempRampRemoveBias, const int&) const;
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagComputeTempRampRestoreBias, const int&) const;
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  double ramp_bias(const int &i) const {
+    double fraction = (static_cast<double>(x(i,coord_dim)) - coord_lo) / (coord_hi - coord_lo);
+    fraction = (fraction < 0.0) ? 0.0 : fraction;
+    fraction = (fraction > 1.0) ? 1.0 : fraction;
+    return v_lo + fraction*(v_hi - v_lo);
+  }
+
+ protected:
+  typename AT::t_kkfloat_1d_3_lr_randomread x;
+  typename AT::t_kkfloat_1d_3 v;
+  typename AT::t_kkfloat_1d_3 vbiasall;
+  typename AT::t_kkfloat_1d_randomread rmass;
+  typename AT::t_kkfloat_1d_randomread mass;
+  typename AT::t_int_1d_randomread type;
+  typename AT::t_int_1d_randomread mask;
+};
+
+}    // namespace LAMMPS_NS
+
+#endif
+#endif
diff --git a/src/KOKKOS/compute_temp_region_kokkos.cpp b/src/KOKKOS/compute_temp_region_kokkos.cpp
new file mode 100644
index 00000000000..8c8d0b831b0
--- /dev/null
+++ b/src/KOKKOS/compute_temp_region_kokkos.cpp
@@ -0,0 +1,295 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "compute_temp_region_kokkos.h"
+
+#include "atom_kokkos.h"
+#include "atom_masks.h"
+#include "domain.h"
+#include "error.h"
+#include "force.h"
+#include "kokkos_base.h"
+#include "region.h"
+#include "update.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+ComputeTempRegionKokkos<DeviceType>::ComputeTempRegionKokkos(LAMMPS *lmp, int narg, char **arg) :
+  ComputeTempRegion(lmp, narg, arg)
+{
+  kokkosable = 1;
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+
+  datamask_read = X_MASK | V_MASK | MASK_MASK | RMASS_MASK | TYPE_MASK;
+  datamask_modify = EMPTY_MASK;
+
+  maxbias = 0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void ComputeTempRegionKokkos<DeviceType>::init()
+{
+  ComputeTempRegion::init();
+
+  if (!dynamic_cast<KokkosBase*>(region))
+    error->all(FLERR, "Cannot use compute temp/region/kk with region style {} that has no KOKKOS support",
+               region->style);
+}
+
+/* ----------------------------------------------------------------------
+   evaluate the region for all atoms in the group into d_match
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void ComputeTempRegionKokkos<DeviceType>::region_match_all()
+{
+  region->prematch();
+
+  const int nlocal = atom->nlocal;
+  if ((int) k_match.extent(0) < nlocal)
+    k_match = DAT::tdual_int_1d("temp/region:k_match", atom->nmax);
+
+  KokkosBase *regionKKBase = dynamic_cast<KokkosBase*>(region);
+  regionKKBase->match_all_kokkos(groupbit, k_match);
+  k_match.template sync<DeviceType>();
+  d_match = k_match.template view<DeviceType>();
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+double ComputeTempRegionKokkos<DeviceType>::compute_scalar()
+{
+  invoked_scalar = update->ntimestep;
+
+  region_match_all();
+
+  atomKK->sync(execution_space,datamask_read);
+  atomKK->k_mass.sync<DeviceType>();
+
+  v = atomKK->k_v.view<DeviceType>();
+  if (atomKK->rmass)
+    rmass = atomKK->k_rmass.view<DeviceType>();
+  else
+    mass = atomKK->k_mass.view<DeviceType>();
+  type = atomKK->k_type.view<DeviceType>();
+  mask = atomKK->k_mask.view<DeviceType>();
+  int nlocal = atom->nlocal;
+
+  CTEMP t_kk;
+
+  copymode = 1;
+  if (atomKK->rmass)
+    Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagComputeTempRegionScalar<1> >(0,nlocal),*this,t_kk);
+  else
+    Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagComputeTempRegionScalar<0> >(0,nlocal),*this,t_kk);
+  copymode = 0;
+
+  double tarray[2], tarray_all[2];
+  tarray[0] = t_kk.t0;
+  tarray[1] = t_kk.t1;
+  MPI_Allreduce(tarray, tarray_all, 2, MPI_DOUBLE, MPI_SUM, world);
+  dof = domain->dimension * tarray_all[0] - extra_dof;
+  if (dof < 0.0 && tarray_all[0] > 0.0)
+    error->all(FLERR, "Temperature compute degrees of freedom < 0");
+  if (dof > 0)
+    scalar = force->mvv2e * tarray_all[1] / (dof * force->boltz);
+  else
+    scalar = 0.0;
+  return scalar;
+}
+
+template<class DeviceType>
+template<int RMASS>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void ComputeTempRegionKokkos<DeviceType>::operator()(TagComputeTempRegionScalar<RMASS>, const int &i, CTEMP& t_kk) const {
+  if ((mask[i] & groupbit) && d_match[i]) {
+    KK_FLOAT massone = 0.0;
+    if (RMASS) massone = rmass[i];
+    else massone = mass[type[i]];
+    t_kk.t0 += 1.0;
+    t_kk.t1 += static_cast<double>((v(i,0)*v(i,0) + v(i,1)*v(i,1) + v(i,2)*v(i,2)) * massone);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void ComputeTempRegionKokkos<DeviceType>::compute_vector()
+{
+  int i;
+
+  invoked_vector = update->ntimestep;
+
+  region_match_all();
+
+  atomKK->sync(execution_space,datamask_read);
+  atomKK->k_mass.sync<DeviceType>();
+
+  v = atomKK->k_v.view<DeviceType>();
+  if (atomKK->rmass)
+    rmass = atomKK->k_rmass.view<DeviceType>();
+  else
+    mass = atomKK->k_mass.view<DeviceType>();
+  type = atomKK->k_type.view<DeviceType>();
+  mask = atomKK->k_mask.view<DeviceType>();
+  int nlocal = atom->nlocal;
+
+  double t[6];
+  for (i = 0; i < 6; i++) t[i] = 0.0;
+  CTEMP t_kk;
+
+  copymode = 1;
+  if (atomKK->rmass)
+    Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagComputeTempRegionVector<1> >(0,nlocal),*this,t_kk);
+  else
+    Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagComputeTempRegionVector<0> >(0,nlocal),*this,t_kk);
+  copymode = 0;
+
+  t[0] = t_kk.t0;
+  t[1] = t_kk.t1;
+  t[2] = t_kk.t2;
+  t[3] = t_kk.t3;
+  t[4] = t_kk.t4;
+  t[5] = t_kk.t5;
+
+  MPI_Allreduce(t,vector,6,MPI_DOUBLE,MPI_SUM,world);
+  for (i = 0; i < 6; i++) vector[i] *= force->mvv2e;
+}
+
+template<class DeviceType>
+template<int RMASS>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void ComputeTempRegionKokkos<DeviceType>::operator()(TagComputeTempRegionVector<RMASS>, const int &i, CTEMP& t_kk) const {
+  if ((mask[i] & groupbit) && d_match[i]) {
+    KK_FLOAT massone = 0.0;
+    if (RMASS) massone = rmass[i];
+    else massone = mass[type[i]];
+    t_kk.t0 += static_cast<double>(massone * v(i,0)*v(i,0));
+    t_kk.t1 += static_cast<double>(massone * v(i,1)*v(i,1));
+    t_kk.t2 += static_cast<double>(massone * v(i,2)*v(i,2));
+    t_kk.t3 += static_cast<double>(massone * v(i,0)*v(i,1));
+    t_kk.t4 += static_cast<double>(massone * v(i,0)*v(i,2));
+    t_kk.t5 += static_cast<double>(massone * v(i,1)*v(i,2));
+  }
+}
+
+/* ----------------------------------------------------------------------
+   remove velocity bias from all atoms to leave thermal velocity
+   the bias is the full velocity of atoms outside the region
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void ComputeTempRegionKokkos<DeviceType>::remove_bias_all()
+{
+  remove_bias_all_kk();
+  atomKK->sync(Host,V_MASK);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void ComputeTempRegionKokkos<DeviceType>::remove_bias_all_kk()
+{
+  region_match_all();
+
+  atomKK->sync(execution_space,V_MASK|MASK_MASK);
+  v = atomKK->k_v.view<DeviceType>();
+  mask = atomKK->k_mask.view<DeviceType>();
+  int nlocal = atom->nlocal;
+
+  if (atom->nmax > maxbias) {
+    maxbias = atom->nmax;
+    vbiasall = typename AT::t_kkfloat_1d_3("temp/region/kk:vbiasall", maxbias);
+  }
+
+  copymode = 1;
+  Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagComputeTempRegionRemoveBias >(0,nlocal),*this);
+  copymode = 0;
+
+  atomKK->modified(execution_space,V_MASK);
+}
+
+template<class DeviceType>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void ComputeTempRegionKokkos<DeviceType>::operator()(TagComputeTempRegionRemoveBias, const int &i) const {
+  if (mask[i] & groupbit) {
+    if (d_match[i]) {
+      vbiasall(i,0) = vbiasall(i,1) = vbiasall(i,2) = 0.0;
+    } else {
+      vbiasall(i,0) = v(i,0);
+      vbiasall(i,1) = v(i,1);
+      vbiasall(i,2) = v(i,2);
+      v(i,0) = v(i,1) = v(i,2) = 0.0;
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   add back in velocity bias to all atoms removed by remove_bias_all()
+   assume remove_bias_all() was previously called
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void ComputeTempRegionKokkos<DeviceType>::restore_bias_all()
+{
+  restore_bias_all_kk();
+  atomKK->sync(Host,V_MASK);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void ComputeTempRegionKokkos<DeviceType>::restore_bias_all_kk()
+{
+  atomKK->sync(execution_space,V_MASK|MASK_MASK);
+  v = atomKK->k_v.view<DeviceType>();
+  mask = atomKK->k_mask.view<DeviceType>();
+  int nlocal = atom->nlocal;
+
+  copymode = 1;
+  Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagComputeTempRegionRestoreBias >(0,nlocal),*this);
+  copymode = 0;
+
+  atomKK->modified(execution_space,V_MASK);
+}
+
+template<class DeviceType>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void ComputeTempRegionKokkos<DeviceType>::operator()(TagComputeTempRegionRestoreBias, const int &i) const {
+  if (mask[i] & groupbit) {
+    v(i,0) += vbiasall(i,0);
+    v(i,1) += vbiasall(i,1);
+    v(i,2) += vbiasall(i,2);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+namespace LAMMPS_NS {
+template class ComputeTempRegionKokkos<LMPDeviceType>;
+#ifdef LMP_KOKKOS_GPU
+template class ComputeTempRegionKokkos<LMPHostType>;
+#endif
+}
diff --git a/src/KOKKOS/compute_temp_region_kokkos.h b/src/KOKKOS/compute_temp_region_kokkos.h
new file mode 100644
index 00000000000..1b2c85ebca2
--- /dev/null
+++ b/src/KOKKOS/compute_temp_region_kokkos.h
@@ -0,0 +1,117 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef COMPUTE_CLASS
+// clang-format off
+ComputeStyle(temp/region/kk,ComputeTempRegionKokkos<LMPDeviceType>);
+ComputeStyle(temp/region/kk/device,ComputeTempRegionKokkos<LMPDeviceType>);
+ComputeStyle(temp/region/kk/host,ComputeTempRegionKokkos<LMPHostType>);
+// clang-format on
+#else
+
+// clang-format off
+#ifndef LMP_COMPUTE_TEMP_REGION_KOKKOS_H
+#define LMP_COMPUTE_TEMP_REGION_KOKKOS_H
+
+#include "compute_temp_region.h"
+#include "kokkos_type.h"
+
+namespace LAMMPS_NS {
+
+template<int RMASS>
+struct TagComputeTempRegionScalar{};
+
+template<int RMASS>
+struct TagComputeTempRegionVector{};
+
+struct TagComputeTempRegionRemoveBias{};
+
+struct TagComputeTempRegionRestoreBias{};
+
+template<class DeviceType>
+class ComputeTempRegionKokkos : public ComputeTempRegion {
+ public:
+
+  struct s_CTEMP {
+    double t0, t1, t2, t3, t4, t5;
+// NOLINTNEXTLINE
+    KOKKOS_INLINE_FUNCTION
+    s_CTEMP() {
+      t0 = t1 = t2 = t3 = t4 = t5 = 0.0;
+    }
+// NOLINTNEXTLINE
+    KOKKOS_INLINE_FUNCTION
+    s_CTEMP& operator+=(const s_CTEMP &rhs) {
+      t0 += rhs.t0;
+      t1 += rhs.t1;
+      t2 += rhs.t2;
+      t3 += rhs.t3;
+      t4 += rhs.t4;
+      t5 += rhs.t5;
+      return *this;
+    }
+  };
+
+  typedef s_CTEMP CTEMP;
+  typedef DeviceType device_type;
+  typedef ArrayTypes<DeviceType> AT;
+  typedef CTEMP value_type;
+
+  ComputeTempRegionKokkos(class LAMMPS *, int, char **);
+  void init() override;
+  double compute_scalar() override;
+  void compute_vector() override;
+
+  void remove_bias_all() override;
+  void remove_bias_all_kk() override;
+  void restore_bias_all() override;
+  void restore_bias_all_kk() override;
+
+  template<int RMASS>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagComputeTempRegionScalar<RMASS>, const int&, CTEMP&) const;
+
+  template<int RMASS>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagComputeTempRegionVector<RMASS>, const int&, CTEMP&) const;
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagComputeTempRegionRemoveBias, const int&) const;
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagComputeTempRegionRestoreBias, const int&) const;
+
+ protected:
+  typename AT::t_kkfloat_1d_3 v;
+  typename AT::t_kkfloat_1d_3 vbiasall;
+  typename AT::t_kkfloat_1d_randomread rmass;
+  typename AT::t_kkfloat_1d_randomread mass;
+  typename AT::t_int_1d_randomread type;
+  typename AT::t_int_1d_randomread mask;
+
+  DAT::tdual_int_1d k_match;
+  typename AT::t_int_1d_randomread d_match;
+
+  // evaluate the region for all atoms in the group into d_match
+
+  void region_match_all();
+};
+
+}    // namespace LAMMPS_NS
+
+#endif
+#endif
diff --git a/src/KOKKOS/compute_temp_sphere_kokkos.cpp b/src/KOKKOS/compute_temp_sphere_kokkos.cpp
index 0e89d19eb0e..c27213a9210 100644
--- a/src/KOKKOS/compute_temp_sphere_kokkos.cpp
+++ b/src/KOKKOS/compute_temp_sphere_kokkos.cpp
@@ -51,7 +51,9 @@ double ComputeTempSphereKokkos<DeviceType>::compute_scalar()
 
   if (tempbias) {
     if (tbias->invoked_scalar != update->ntimestep) tbias->compute_scalar();
+    atomKK->sync(tbias->execution_space, tbias->datamask_read);
     tbias->remove_bias_all();
+    atomKK->modified(tbias->execution_space, tbias->datamask_modify);
     atomKK->sync(execution_space, V_MASK);
   }
 
@@ -75,13 +77,19 @@ double ComputeTempSphereKokkos<DeviceType>::compute_scalar()
   copymode = 0;
 
   if (tempbias) {
+    atomKK->sync(tbias->execution_space, tbias->datamask_read);
     tbias->restore_bias_all();
+    atomKK->modified(tbias->execution_space, tbias->datamask_modify);
     atomKK->sync(execution_space, V_MASK);
   }
 
   double t = t_kk.t0;
   MPI_Allreduce(&t, &scalar, 1, MPI_DOUBLE, MPI_SUM, world);
-  if (dynamic || tempbias == 2) dof_compute();
+  if (dynamic || tempbias == 2) {
+    // the base class counts the degrees of freedom on the host copies
+    atomKK->sync(Host, RADIUS_MASK | MASK_MASK);
+    dof_compute();
+  }
   if (dof < 0.0 && natoms_temp > 0.0)
     error->all(FLERR, "Temperature compute degrees of freedom < 0");
   scalar *= tfactor;
@@ -117,7 +125,9 @@ void ComputeTempSphereKokkos<DeviceType>::compute_vector()
 
   if (tempbias) {
     if (tbias->invoked_vector != update->ntimestep) tbias->compute_vector();
+    atomKK->sync(tbias->execution_space, tbias->datamask_read);
     tbias->remove_bias_all();
+    atomKK->modified(tbias->execution_space, tbias->datamask_modify);
     atomKK->sync(execution_space, V_MASK);
   }
 
@@ -141,7 +151,9 @@ void ComputeTempSphereKokkos<DeviceType>::compute_vector()
   copymode = 0;
 
   if (tempbias) {
+    atomKK->sync(tbias->execution_space, tbias->datamask_read);
     tbias->restore_bias_all();
+    atomKK->modified(tbias->execution_space, tbias->datamask_modify);
     atomKK->sync(execution_space, V_MASK);
   }
 
diff --git a/src/KOKKOS/dihedral_charmm_kokkos.cpp b/src/KOKKOS/dihedral_charmm_kokkos.cpp
index acfcda152e6..a871e165a48 100644
--- a/src/KOKKOS/dihedral_charmm_kokkos.cpp
+++ b/src/KOKKOS/dihedral_charmm_kokkos.cpp
@@ -530,12 +530,12 @@ void DihedralCharmmKokkos<DeviceType>::read_restart(FILE *fp)
   DihedralCharmm::read_restart(fp);
 
   int nd = atom->ndihedraltypes;
-  DAT::tdual_kkfloat_1d k_k("DihedralCharmm::k",nd+1);
-  DAT::tdual_int_1d k_multiplicity("DihedralCharmm::multiplicity",nd+1);
-  DAT::tdual_int_1d k_shift("DihedralCharmm::shift",nd+1);
-  DAT::tdual_kkfloat_1d k_cos_shift("DihedralCharmm::cos_shift",nd+1);
-  DAT::tdual_kkfloat_1d k_sin_shift("DihedralCharmm::sin_shift",nd+1);
-  DAT::tdual_kkfloat_1d k_weight("DihedralCharmm::weight",nd+1);
+  k_k = DAT::tdual_kkfloat_1d("DihedralCharmm::k",nd+1);
+  k_multiplicity = DAT::tdual_int_1d("DihedralCharmm::multiplicity",nd+1);
+  k_shift = DAT::tdual_int_1d("DihedralCharmm::shift",nd+1);
+  k_cos_shift = DAT::tdual_kkfloat_1d("DihedralCharmm::cos_shift",nd+1);
+  k_sin_shift = DAT::tdual_kkfloat_1d("DihedralCharmm::sin_shift",nd+1);
+  k_weight = DAT::tdual_kkfloat_1d("DihedralCharmm::weight",nd+1);
 
   d_k = k_k.template view<DeviceType>();
   d_multiplicity = k_multiplicity.template view<DeviceType>();
diff --git a/src/KOKKOS/dihedral_charmmfsw_kokkos.cpp b/src/KOKKOS/dihedral_charmmfsw_kokkos.cpp
index 2466fbd0db1..93c6b949997 100644
--- a/src/KOKKOS/dihedral_charmmfsw_kokkos.cpp
+++ b/src/KOKKOS/dihedral_charmmfsw_kokkos.cpp
@@ -554,12 +554,12 @@ void DihedralCharmmfswKokkos<DeviceType>::read_restart(FILE *fp)
   DihedralCharmmfsw::read_restart(fp);
 
   int nd = atom->ndihedraltypes;
-  DAT::tdual_kkfloat_1d k_k("DihedralCharmmfsw::k",nd+1);
-  DAT::tdual_kkfloat_1d k_multiplicity("DihedralCharmmfsw::multiplicity",nd+1);
-  DAT::tdual_kkfloat_1d k_shift("DihedralCharmmfsw::shift",nd+1);
-  DAT::tdual_kkfloat_1d k_cos_shift("DihedralCharmmfsw::cos_shift",nd+1);
-  DAT::tdual_kkfloat_1d k_sin_shift("DihedralCharmmfsw::sin_shift",nd+1);
-  DAT::tdual_kkfloat_1d k_weight("DihedralCharmmfsw::weight",nd+1);
+  k_k = DAT::tdual_kkfloat_1d("DihedralCharmmfsw::k",nd+1);
+  k_multiplicity = DAT::tdual_kkfloat_1d("DihedralCharmmfsw::multiplicity",nd+1);
+  k_shift = DAT::tdual_kkfloat_1d("DihedralCharmmfsw::shift",nd+1);
+  k_cos_shift = DAT::tdual_kkfloat_1d("DihedralCharmmfsw::cos_shift",nd+1);
+  k_sin_shift = DAT::tdual_kkfloat_1d("DihedralCharmmfsw::sin_shift",nd+1);
+  k_weight = DAT::tdual_kkfloat_1d("DihedralCharmmfsw::weight",nd+1);
 
   d_k = k_k.template view<DeviceType>();
   d_multiplicity = k_multiplicity.template view<DeviceType>();
diff --git a/src/KOKKOS/dihedral_table_cut_kokkos.cpp b/src/KOKKOS/dihedral_table_cut_kokkos.cpp
new file mode 100644
index 00000000000..f5cdeead64b
--- /dev/null
+++ b/src/KOKKOS/dihedral_table_cut_kokkos.cpp
@@ -0,0 +1,711 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Stan Moore (SNL)
+------------------------------------------------------------------------- */
+
+#include "dihedral_table_cut_kokkos.h"
+
+#include "atom_kokkos.h"
+#include "atom_masks.h"
+#include "comm.h"
+#include "error.h"
+#include "force.h"
+#include "math_const.h"
+#include "memory_kokkos.h"
+#include "neighbor_kokkos.h"
+
+#include <cmath>
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+static constexpr int LINEAR_STYLE = 0;
+static constexpr double TOLERANCE = 0.05;
+static constexpr double SMALL = 0.0000001;
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+DihedralTableCutKokkos<DeviceType>::DihedralTableCutKokkos(LAMMPS *lmp) : DihedralTableCut(lmp)
+{
+  kokkosable = 1;
+  atomKK = (AtomKokkos *) atom;
+  neighborKK = (NeighborKokkos *) neighbor;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = X_MASK | F_MASK | Q_MASK | ENERGY_MASK | VIRIAL_MASK;
+  datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK;
+
+  k_warning_flag = DAT::tdual_int_scalar("Dihedral:warning_flag");
+  d_warning_flag = k_warning_flag.template view<DeviceType>();
+  h_warning_flag = k_warning_flag.view_host();
+
+
+  centroidstressflag = CENTROID_NOTAVAIL;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+DihedralTableCutKokkos<DeviceType>::~DihedralTableCutKokkos()
+{
+  if (!copymode) {
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void DihedralTableCutKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
+{
+  eflag = eflag_in;
+  vflag = vflag_in;
+
+  ev_init(eflag,vflag,0);
+
+  // reallocate per-atom arrays if necessary
+
+  if (eflag_atom) {
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"dihedral:eatom");
+    d_eatom = k_eatom.view<DeviceType>();
+  }
+  if (vflag_atom) {
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,"dihedral:vatom");
+    d_vatom = k_vatom.view<DeviceType>();
+  }
+
+
+  atomKK->sync(execution_space,datamask_read);
+  if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
+  else atomKK->modified(execution_space,F_MASK);
+
+  x = atomKK->k_x.view<DeviceType>();
+  f = atomKK->k_f.view<DeviceType>();
+  neighborKK->k_dihedrallist.template sync<DeviceType>();
+  dihedrallist = neighborKK->k_dihedrallist.view<DeviceType>();
+  int ndihedrallist = neighborKK->ndihedrallist;
+  nlocal = atom->nlocal;
+  newton_bond = force->newton_bond;
+
+  h_warning_flag() = 0;
+  k_warning_flag.modify_host();
+  k_warning_flag.template sync<DeviceType>();
+
+  copymode = 1;
+
+  // loop over neighbors of my atoms
+
+  EV_FLOAT ev;
+
+  if (evflag) {
+    if (newton_bond) {
+      Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagDihedralTableCutCompute<1,1> >(0,ndihedrallist),*this,ev);
+    } else {
+      Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagDihedralTableCutCompute<0,1> >(0,ndihedrallist),*this,ev);
+    }
+  } else {
+    if (newton_bond) {
+      Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagDihedralTableCutCompute<1,0> >(0,ndihedrallist),*this);
+    } else {
+      Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagDihedralTableCutCompute<0,0> >(0,ndihedrallist),*this);
+    }
+  }
+
+  // error check
+
+  k_warning_flag.template modify<DeviceType>();
+  k_warning_flag.sync_host();
+  if (h_warning_flag())
+    error->warning(FLERR,"Dihedral problem");
+
+  if (eflag_global) energy += static_cast<double>(ev.evdwl);
+  if (vflag_global) {
+    virial[0] += static_cast<double>(ev.v[0]);
+    virial[1] += static_cast<double>(ev.v[1]);
+    virial[2] += static_cast<double>(ev.v[2]);
+    virial[3] += static_cast<double>(ev.v[3]);
+    virial[4] += static_cast<double>(ev.v[4]);
+    virial[5] += static_cast<double>(ev.v[5]);
+  }
+
+  if (eflag_atom) {
+    k_eatom.template modify<DeviceType>();
+    k_eatom.sync_host();
+  }
+
+  if (vflag_atom) {
+    k_vatom.template modify<DeviceType>();
+    k_vatom.sync_host();
+  }
+
+  copymode = 0;
+}
+
+template<class DeviceType>
+template<int NEWTON_BOND, int EVFLAG>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void DihedralTableCutKokkos<DeviceType>::operator()(TagDihedralTableCutCompute<NEWTON_BOND,EVFLAG>, const int &n, EV_FLOAT& ev) const {
+  // The f array is atomic
+  Kokkos::View<KK_ACC_FLOAT*[3], typename DAT::t_kkacc_1d_3::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > a_f = f;
+
+  const int i1 = dihedrallist(n,0);
+  const int i2 = dihedrallist(n,1);
+  const int i3 = dihedrallist(n,2);
+  const int i4 = dihedrallist(n,3);
+  const int type = dihedrallist(n,4);
+
+  // 1st bond
+
+  const KK_FLOAT vb1x = x(i1,0) - x(i2,0);
+  const KK_FLOAT vb1y = x(i1,1) - x(i2,1);
+  const KK_FLOAT vb1z = x(i1,2) - x(i2,2);
+
+  // 2nd bond
+
+  const KK_FLOAT vb2x = x(i3,0) - x(i2,0);
+  const KK_FLOAT vb2y = x(i3,1) - x(i2,1);
+  const KK_FLOAT vb2z = x(i3,2) - x(i2,2);
+
+  const KK_FLOAT vb2xm = -vb2x;
+  const KK_FLOAT vb2ym = -vb2y;
+  const KK_FLOAT vb2zm = -vb2z;
+
+  // 3rd bond
+
+  const KK_FLOAT vb3x = x(i4,0) - x(i3,0);
+  const KK_FLOAT vb3y = x(i4,1) - x(i3,1);
+  const KK_FLOAT vb3z = x(i4,2) - x(i3,2);
+
+  // distances
+
+  const KK_FLOAT r1mag2 = vb1x*vb1x + vb1y*vb1y + vb1z*vb1z;
+  const KK_FLOAT r1 = Kokkos::sqrt(r1mag2);
+  const KK_FLOAT r2mag2 = vb2x*vb2x + vb2y*vb2y + vb2z*vb2z;
+  const KK_FLOAT r2 = Kokkos::sqrt(r2mag2);
+  const KK_FLOAT r3mag2 = vb3x*vb3x + vb3y*vb3y + vb3z*vb3z;
+  const KK_FLOAT r3 = Kokkos::sqrt(r3mag2);
+
+  const KK_FLOAT sb1 = static_cast<KK_FLOAT>(1.0)/r1mag2;
+  const KK_FLOAT rb1 = static_cast<KK_FLOAT>(1.0)/r1;
+  const KK_FLOAT sb2 = static_cast<KK_FLOAT>(1.0)/r2mag2;
+  const KK_FLOAT rb2 = static_cast<KK_FLOAT>(1.0)/r2;
+  const KK_FLOAT sb3 = static_cast<KK_FLOAT>(1.0)/r3mag2;
+  const KK_FLOAT rb3 = static_cast<KK_FLOAT>(1.0)/r3;
+
+  const KK_FLOAT c0 = (vb1x*vb3x + vb1y*vb3y + vb1z*vb3z) * rb1*rb3;
+
+  // angles
+
+  const KK_FLOAT r12c1 = rb1*rb2;
+  const KK_FLOAT r12c2 = rb2*rb3;
+  const KK_FLOAT costh12 = (vb1x*vb2x + vb1y*vb2y + vb1z*vb2z) * r12c1;
+  const KK_FLOAT costh13 = c0;
+  const KK_FLOAT costh23 = (vb2xm*vb3x + vb2ym*vb3y + vb2zm*vb3z) * r12c2;
+
+  // cos and sin of 2 angles and final c
+
+  KK_FLOAT sin2 = Kokkos::fmax(static_cast<KK_FLOAT>(1.0) - costh12*costh12,static_cast<KK_FLOAT>(0.0));
+  KK_FLOAT sc1 = Kokkos::sqrt(sin2);
+  if (sc1 < static_cast<KK_FLOAT>(SMALL)) sc1 = static_cast<KK_FLOAT>(SMALL);
+  sc1 = static_cast<KK_FLOAT>(1.0)/sc1;
+
+  sin2 = Kokkos::fmax(static_cast<KK_FLOAT>(1.0) - costh23*costh23,static_cast<KK_FLOAT>(0.0));
+  KK_FLOAT sc2 = Kokkos::sqrt(sin2);
+  if (sc2 < static_cast<KK_FLOAT>(SMALL)) sc2 = static_cast<KK_FLOAT>(SMALL);
+  sc2 = static_cast<KK_FLOAT>(1.0)/sc2;
+
+  const KK_FLOAT s1 = sc1 * sc1;
+  const KK_FLOAT s2 = sc2 * sc2;
+  const KK_FLOAT s12 = sc1 * sc2;
+  KK_FLOAT c = (c0 + costh12*costh23) * s12;
+
+  // error check
+
+  if ((c > static_cast<KK_FLOAT>(1.0) + static_cast<KK_FLOAT>(TOLERANCE) ||
+       c < static_cast<KK_FLOAT>(-1.0) - static_cast<KK_FLOAT>(TOLERANCE)) && !d_warning_flag())
+    d_warning_flag() = 1;
+
+  if (c > static_cast<KK_FLOAT>(1.0)) c = static_cast<KK_FLOAT>(1.0);
+  if (c < static_cast<KK_FLOAT>(-1.0)) c = static_cast<KK_FLOAT>(-1.0);
+  KK_FLOAT phil = Kokkos::acos(c);
+
+  KK_FLOAT sinphi = Kokkos::sqrt(static_cast<KK_FLOAT>(1.0) - c*c);
+  sinphi = Kokkos::fmax(sinphi,static_cast<KK_FLOAT>(SMALL));
+
+  // n123 = vb1 x vb2
+
+  const KK_FLOAT n123x = vb1y*vb2z - vb1z*vb2y;
+  const KK_FLOAT n123y = vb1z*vb2x - vb1x*vb2z;
+  const KK_FLOAT n123z = vb1x*vb2y - vb1y*vb2x;
+  const KK_FLOAT n123_dot_vb3 = n123x*vb3x + n123y*vb3y + n123z*vb3z;
+  if (n123_dot_vb3 > static_cast<KK_FLOAT>(0.0)) {
+    phil = -phil;
+    sinphi = -sinphi;
+  }
+
+  const KK_FLOAT a11 = -c*sb1*s1;
+  const KK_FLOAT a22 = sb2 * (static_cast<KK_FLOAT>(2.0)*costh13*s12 - c*(s1+s2));
+  const KK_FLOAT a33 = -c*sb3*s2;
+  const KK_FLOAT a12 = r12c1 * (costh12*c*s1 + costh23*s12);
+  const KK_FLOAT a13 = rb1*rb3*s12;
+  const KK_FLOAT a23 = r12c2 * (-costh23*c*s2 - costh12*s12);
+
+  const KK_FLOAT sx1  = a11*vb1x + a12*vb2x + a13*vb3x;
+  const KK_FLOAT sx2  = a12*vb1x + a22*vb2x + a23*vb3x;
+  const KK_FLOAT sx12 = a13*vb1x + a23*vb2x + a33*vb3x;
+  const KK_FLOAT sy1  = a11*vb1y + a12*vb2y + a13*vb3y;
+  const KK_FLOAT sy2  = a12*vb1y + a22*vb2y + a23*vb3y;
+  const KK_FLOAT sy12 = a13*vb1y + a23*vb2y + a33*vb3y;
+  const KK_FLOAT sz1  = a11*vb1z + a12*vb2z + a13*vb3z;
+  const KK_FLOAT sz2  = a12*vb1z + a22*vb2z + a23*vb3z;
+  const KK_FLOAT sz12 = a13*vb1z + a23*vb2z + a33*vb3z;
+
+  // set up d(cos(phi))/d(r) and dphi/dr arrays
+
+  KK_FLOAT dcosphidr[4][3],dphidr[4][3],dthetadr[2][4][3],fabcd[4][3];
+
+  dcosphidr[0][0] = -sx1;
+  dcosphidr[0][1] = -sy1;
+  dcosphidr[0][2] = -sz1;
+  dcosphidr[1][0] = sx2 + sx1;
+  dcosphidr[1][1] = sy2 + sy1;
+  dcosphidr[1][2] = sz2 + sz1;
+  dcosphidr[2][0] = sx12 - sx2;
+  dcosphidr[2][1] = sy12 - sy2;
+  dcosphidr[2][2] = sz12 - sz2;
+  dcosphidr[3][0] = -sx12;
+  dcosphidr[3][1] = -sy12;
+  dcosphidr[3][2] = -sz12;
+
+  for (int i = 0; i < 4; i++)
+    for (int j = 0; j < 3; j++) {
+      dphidr[i][j] = -dcosphidr[i][j] / sinphi;
+      fabcd[i][j] = 0;
+    }
+
+  // set up d(theta)/d(r) array
+  // dthetadr(i,j,k) = angle i, atom j, coordinate k
+
+  for (int i = 0; i < 2; i++)
+    for (int j = 0; j < 4; j++)
+      for (int k = 0; k < 3; k++)
+        dthetadr[i][j][k] = static_cast<KK_FLOAT>(0.0);
+
+  const KK_FLOAT t1 = costh12 / r1mag2;
+  const KK_FLOAT t2 = costh23 / r2mag2;
+  const KK_FLOAT t3 = costh12 / r2mag2;
+  const KK_FLOAT t4 = costh23 / r3mag2;
+
+  // angle12
+
+  dthetadr[0][0][0] = sc1 * ((t1 * vb1x) - (vb2x * r12c1));
+  dthetadr[0][0][1] = sc1 * ((t1 * vb1y) - (vb2y * r12c1));
+  dthetadr[0][0][2] = sc1 * ((t1 * vb1z) - (vb2z * r12c1));
+
+  dthetadr[0][1][0] = sc1 * ((-t1 * vb1x) + (vb2x * r12c1) +
+                             (-t3 * vb2x) + (vb1x * r12c1));
+  dthetadr[0][1][1] = sc1 * ((-t1 * vb1y) + (vb2y * r12c1) +
+                             (-t3 * vb2y) + (vb1y * r12c1));
+  dthetadr[0][1][2] = sc1 * ((-t1 * vb1z) + (vb2z * r12c1) +
+                             (-t3 * vb2z) + (vb1z * r12c1));
+
+  dthetadr[0][2][0] = sc1 * ((t3 * vb2x) - (vb1x * r12c1));
+  dthetadr[0][2][1] = sc1 * ((t3 * vb2y) - (vb1y * r12c1));
+  dthetadr[0][2][2] = sc1 * ((t3 * vb2z) - (vb1z * r12c1));
+
+  // angle23
+
+  dthetadr[1][1][0] = sc2 * ((t2 * vb2x) + (vb3x * r12c2));
+  dthetadr[1][1][1] = sc2 * ((t2 * vb2y) + (vb3y * r12c2));
+  dthetadr[1][1][2] = sc2 * ((t2 * vb2z) + (vb3z * r12c2));
+
+  dthetadr[1][2][0] = sc2 * ((-t2 * vb2x) - (vb3x * r12c2) +
+                             (t4 * vb3x) + (vb2x * r12c2));
+  dthetadr[1][2][1] = sc2 * ((-t2 * vb2y) - (vb3y * r12c2) +
+                             (t4 * vb3y) + (vb2y * r12c2));
+  dthetadr[1][2][2] = sc2 * ((-t2 * vb2z) - (vb3z * r12c2) +
+                             (t4 * vb3z) + (vb2z * r12c2));
+
+  dthetadr[1][3][0] = -sc2 * ((t4 * vb3x) + (vb2x * r12c2));
+  dthetadr[1][3][1] = -sc2 * ((t4 * vb3y) + (vb2y * r12c2));
+  dthetadr[1][3][2] = -sc2 * ((t4 * vb3z) + (vb2z * r12c2));
+
+  // angle/angle/torsion cutoff
+
+  const KK_FLOAT aat_k = d_aat_k[type];
+  const KK_FLOAT aat_theta0_1 = d_aat_theta0_1[type];
+  const KK_FLOAT da1 = Kokkos::acos(costh12) - aat_theta0_1;
+  const KK_FLOAT da2 = Kokkos::acos(costh23) - aat_theta0_1;
+  const KK_FLOAT dtheta = d_aat_theta0_2[type] - aat_theta0_1;
+
+  KK_FLOAT fphi = static_cast<KK_FLOAT>(0.0);
+  KK_FLOAT fpphi = static_cast<KK_FLOAT>(0.0);
+  if (phil < static_cast<KK_FLOAT>(0.0)) phil += static_cast<KK_FLOAT>(MY_2PI);
+  uf_lookup_kk(type,phil,fphi,fpphi);
+
+  KK_FLOAT gt = aat_k;
+  KK_FLOAT gtt = aat_k;
+  KK_FLOAT gpt = static_cast<KK_FLOAT>(0.0);
+  KK_FLOAT gptt = static_cast<KK_FLOAT>(0.0);
+
+  if (Kokkos::acos(costh12) > aat_theta0_1) {
+    gt *= static_cast<KK_FLOAT>(1.0) - da1*da1/dtheta/dtheta;
+    gpt = -aat_k*static_cast<KK_FLOAT>(2.0)*da1/dtheta/dtheta;
+  }
+
+  if (Kokkos::acos(costh23) > aat_theta0_1) {
+    gtt *= static_cast<KK_FLOAT>(1.0) - da2*da2/dtheta/dtheta;
+    gptt = -aat_k*static_cast<KK_FLOAT>(2.0)*da2/dtheta/dtheta;
+  }
+
+  KK_FLOAT edihedral = 0;
+  if (eflag) edihedral = gt*gtt*fphi;
+
+  for (int i = 0; i < 4; i++)
+    for (int j = 0; j < 3; j++)
+      fabcd[i][j] -= gt*gtt*fpphi*dphidr[i][j]
+        - gt*gptt*fphi*dthetadr[1][i][j] + gpt*gtt*fphi*dthetadr[0][i][j];
+
+  // apply force to each of 4 atoms
+
+  if (NEWTON_BOND || i1 < nlocal) {
+    a_f(i1,0) += static_cast<KK_ACC_FLOAT>(fabcd[0][0]);
+    a_f(i1,1) += static_cast<KK_ACC_FLOAT>(fabcd[0][1]);
+    a_f(i1,2) += static_cast<KK_ACC_FLOAT>(fabcd[0][2]);
+  }
+
+  if (NEWTON_BOND || i2 < nlocal) {
+    a_f(i2,0) += static_cast<KK_ACC_FLOAT>(fabcd[1][0]);
+    a_f(i2,1) += static_cast<KK_ACC_FLOAT>(fabcd[1][1]);
+    a_f(i2,2) += static_cast<KK_ACC_FLOAT>(fabcd[1][2]);
+  }
+
+  if (NEWTON_BOND || i3 < nlocal) {
+    a_f(i3,0) += static_cast<KK_ACC_FLOAT>(fabcd[2][0]);
+    a_f(i3,1) += static_cast<KK_ACC_FLOAT>(fabcd[2][1]);
+    a_f(i3,2) += static_cast<KK_ACC_FLOAT>(fabcd[2][2]);
+  }
+
+  if (NEWTON_BOND || i4 < nlocal) {
+    a_f(i4,0) += static_cast<KK_ACC_FLOAT>(fabcd[3][0]);
+    a_f(i4,1) += static_cast<KK_ACC_FLOAT>(fabcd[3][1]);
+    a_f(i4,2) += static_cast<KK_ACC_FLOAT>(fabcd[3][2]);
+  }
+
+  if (EVFLAG)
+    ev_tally(ev,i1,i2,i3,i4,edihedral,fabcd[0],fabcd[2],fabcd[3],
+             vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z);
+}
+
+template<class DeviceType>
+template<int NEWTON_BOND, int EVFLAG>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void DihedralTableCutKokkos<DeviceType>::operator()(TagDihedralTableCutCompute<NEWTON_BOND,EVFLAG>, const int &n) const {
+  EV_FLOAT ev;
+  this->template operator()<NEWTON_BOND,EVFLAG>(TagDihedralTableCutCompute<NEWTON_BOND,EVFLAG>(), n, ev);
+}
+
+/* ----------------------------------------------------------------------
+   copy the tabulated data built on the host by compute_table() into
+   device views.  this runs once per setup, after every coeff() call, so
+   restarts and repeated dihedral_coeff commands are covered
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void DihedralTableCutKokkos<DeviceType>::setup_tables()
+{
+  const int n = atom->ndihedraltypes;
+
+  k_tabindex = DAT::tdual_int_1d("DihedralTableCut::tabindex",n+1);
+  k_f_unspecified = DAT::tdual_int_1d("DihedralTableCut::f_unspecified",ntables);
+  k_delta = DAT::tdual_kkfloat_1d("DihedralTableCut::delta",ntables);
+  k_invdelta = DAT::tdual_kkfloat_1d("DihedralTableCut::invdelta",ntables);
+  k_deltasq6 = DAT::tdual_kkfloat_1d("DihedralTableCut::deltasq6",ntables);
+
+  k_e = DAT::tdual_kkfloat_2d("DihedralTableCut::e",ntables,tablength);
+  k_de = DAT::tdual_kkfloat_2d("DihedralTableCut::de",ntables,tablength);
+  k_f_tab = DAT::tdual_kkfloat_2d("DihedralTableCut::f",ntables,tablength);
+  k_df = DAT::tdual_kkfloat_2d("DihedralTableCut::df",ntables,tablength);
+  k_e2 = DAT::tdual_kkfloat_2d("DihedralTableCut::e2",ntables,tablength);
+  k_f2 = DAT::tdual_kkfloat_2d("DihedralTableCut::f2",ntables,tablength);
+
+  k_aat_k = DAT::tdual_kkfloat_1d("DihedralTableCut::aat_k",n+1);
+  k_aat_theta0_1 = DAT::tdual_kkfloat_1d("DihedralTableCut::aat_theta0_1",n+1);
+  k_aat_theta0_2 = DAT::tdual_kkfloat_1d("DihedralTableCut::aat_theta0_2",n+1);
+
+  for (int i = 1; i <= n; i++) {
+    k_tabindex.view_host()(i) = tabindex[i];
+    k_aat_k.view_host()(i) = static_cast<KK_FLOAT>(aat_k[i]);
+    k_aat_theta0_1.view_host()(i) = static_cast<KK_FLOAT>(aat_theta0_1[i]);
+    k_aat_theta0_2.view_host()(i) = static_cast<KK_FLOAT>(aat_theta0_2[i]);
+  }
+
+  for (int m = 0; m < ntables; m++) {
+    const Table *tb = &tables[m];
+    k_f_unspecified.view_host()(m) = tb->f_unspecified;
+    k_delta.view_host()(m) = static_cast<KK_FLOAT>(tb->delta);
+    k_invdelta.view_host()(m) = static_cast<KK_FLOAT>(tb->invdelta);
+    k_deltasq6.view_host()(m) = static_cast<KK_FLOAT>(tb->deltasq6);
+    for (int i = 0; i < tablength; i++) {
+      k_e.view_host()(m,i) = static_cast<KK_FLOAT>(tb->e[i]);
+      k_de.view_host()(m,i) = static_cast<KK_FLOAT>(tb->de[i]);
+      k_f_tab.view_host()(m,i) = static_cast<KK_FLOAT>(tb->f[i]);
+      k_df.view_host()(m,i) = static_cast<KK_FLOAT>(tb->df[i]);
+      k_e2.view_host()(m,i) = static_cast<KK_FLOAT>(tb->e2[i]);
+      k_f2.view_host()(m,i) = static_cast<KK_FLOAT>(tb->f2[i]);
+    }
+  }
+
+  k_tabindex.modify_host(); k_tabindex.template sync<DeviceType>();
+  k_aat_k.modify_host(); k_aat_k.template sync<DeviceType>();
+  k_aat_theta0_1.modify_host(); k_aat_theta0_1.template sync<DeviceType>();
+  k_aat_theta0_2.modify_host(); k_aat_theta0_2.template sync<DeviceType>();
+  k_f_unspecified.modify_host(); k_f_unspecified.template sync<DeviceType>();
+  k_delta.modify_host(); k_delta.template sync<DeviceType>();
+  k_invdelta.modify_host(); k_invdelta.template sync<DeviceType>();
+  k_deltasq6.modify_host(); k_deltasq6.template sync<DeviceType>();
+  k_e.modify_host(); k_e.template sync<DeviceType>();
+  k_de.modify_host(); k_de.template sync<DeviceType>();
+  k_f_tab.modify_host(); k_f_tab.template sync<DeviceType>();
+  k_df.modify_host(); k_df.template sync<DeviceType>();
+  k_e2.modify_host(); k_e2.template sync<DeviceType>();
+  k_f2.modify_host(); k_f2.template sync<DeviceType>();
+
+  d_tabindex = k_tabindex.template view<DeviceType>();
+  d_aat_k = k_aat_k.template view<DeviceType>();
+  d_aat_theta0_1 = k_aat_theta0_1.template view<DeviceType>();
+  d_aat_theta0_2 = k_aat_theta0_2.template view<DeviceType>();
+  d_f_unspecified = k_f_unspecified.template view<DeviceType>();
+  d_delta = k_delta.template view<DeviceType>();
+  d_invdelta = k_invdelta.template view<DeviceType>();
+  d_deltasq6 = k_deltasq6.template view<DeviceType>();
+  d_e = k_e.template view<DeviceType>();
+  d_de = k_de.template view<DeviceType>();
+  d_f_tab = k_f_tab.template view<DeviceType>();
+  d_df = k_df.template view<DeviceType>();
+  d_e2 = k_e2.template view<DeviceType>();
+  d_f2 = k_f2.template view<DeviceType>();
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void DihedralTableCutKokkos<DeviceType>::init_style()
+{
+  DihedralTableCut::init_style();
+
+  setup_tables();
+}
+
+/* ----------------------------------------------------------------------
+   device version of DihedralTableCut::uf_lookup()
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void DihedralTableCutKokkos<DeviceType>::uf_lookup_kk(const int &type, const KK_FLOAT &x_in,
+                                                   KK_FLOAT &u, KK_FLOAT &mdu) const
+{
+  const int tb = d_tabindex[type];
+  const KK_FLOAT invdelta = d_invdelta[tb];
+  const KK_FLOAT x_over_delta = x_in * invdelta;
+  int i = static_cast<int>(x_over_delta);
+  const KK_FLOAT b = x_over_delta - i;
+
+  // the table is cyclic, so wrap both indices
+
+  if (i >= tablength) i -= tablength;
+  int ip1 = i + 1;
+  if (ip1 >= tablength) ip1 -= tablength;
+
+  if (tabstyle == LINEAR_STYLE) {
+
+    // works even when the force column was not given in the table file
+
+    u = d_e(tb,i) + b * d_de(tb,i);
+    mdu = d_f_tab(tb,i) + b * d_df(tb,i);
+
+  } else {
+
+    const KK_FLOAT a = static_cast<KK_FLOAT>(1.0) - b;
+    const KK_FLOAT deltasq6 = d_deltasq6[tb];
+
+    u = a * d_e(tb,i) + b * d_e(tb,ip1) +
+        ((a*a*a - a) * d_e2(tb,i) + (b*b*b - b) * d_e2(tb,ip1)) * deltasq6;
+
+    if (d_f_unspecified[tb])
+
+      // derivative of the energy spline, equation 3.3.5 of Numerical Recipes
+
+      mdu = (d_e(tb,i) - d_e(tb,ip1)) * invdelta +
+            ((static_cast<KK_FLOAT>(3.0)*a*a - static_cast<KK_FLOAT>(1.0)) * d_e2(tb,i) +
+             (static_cast<KK_FLOAT>(1.0) - static_cast<KK_FLOAT>(3.0)*b*b) * d_e2(tb,ip1)) *
+            d_delta[tb] / static_cast<KK_FLOAT>(6.0);
+    else
+      mdu = a * d_f_tab(tb,i) + b * d_f_tab(tb,ip1) +
+            ((a*a*a - a) * d_f2(tb,i) + (b*b*b - b) * d_f2(tb,ip1)) * deltasq6;
+  }
+}
+
+
+/* ----------------------------------------------------------------------
+   tally energy and virial into global and per-atom accumulators
+   virial = r1F1 + r2F2 + r3F3 + r4F4 = (r1-r2) F1 + (r3-r2) F3 + (r4-r2) F4
+          = (r1-r2) F1 + (r3-r2) F3 + (r4-r3 + r3-r2) F4
+          = vb1*f1 + vb2*f3 + (vb3+vb2)*f4
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+//template<int NEWTON_BOND>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void DihedralTableCutKokkos<DeviceType>::ev_tally(EV_FLOAT &ev, const int i1, const int i2, const int i3, const int i4,
+                        KK_FLOAT &edihedral, KK_FLOAT *f1, KK_FLOAT *f3, KK_FLOAT *f4,
+                        const KK_FLOAT &vb1x, const KK_FLOAT &vb1y, const KK_FLOAT &vb1z,
+                        const KK_FLOAT &vb2x, const KK_FLOAT &vb2y, const KK_FLOAT &vb2z,
+                        const KK_FLOAT &vb3x, const KK_FLOAT &vb3y, const KK_FLOAT &vb3z) const
+{
+  KK_FLOAT edihedralquarter;
+  KK_FLOAT v[6];
+
+  // The eatom and vatom arrays are atomic
+  Kokkos::View<KK_ACC_FLOAT*, typename DAT::t_kkacc_1d::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > v_eatom = d_eatom;
+  Kokkos::View<KK_ACC_FLOAT*[6], typename DAT::t_kkacc_1d_6::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > v_vatom = d_vatom;
+
+  if (eflag_either) {
+    if (eflag_global) {
+      if (newton_bond) ev.evdwl += static_cast<KK_ACC_FLOAT>(edihedral);
+      else {
+        edihedralquarter = static_cast<KK_FLOAT>(0.25)*edihedral;
+        if (i1 < nlocal) ev.evdwl += static_cast<KK_ACC_FLOAT>(edihedralquarter);
+        if (i2 < nlocal) ev.evdwl += static_cast<KK_ACC_FLOAT>(edihedralquarter);
+        if (i3 < nlocal) ev.evdwl += static_cast<KK_ACC_FLOAT>(edihedralquarter);
+        if (i4 < nlocal) ev.evdwl += static_cast<KK_ACC_FLOAT>(edihedralquarter);
+      }
+    }
+    if (eflag_atom) {
+      edihedralquarter = static_cast<KK_FLOAT>(0.25)*edihedral;
+      if (newton_bond || i1 < nlocal) v_eatom[i1] += static_cast<KK_ACC_FLOAT>(edihedralquarter);
+      if (newton_bond || i2 < nlocal) v_eatom[i2] += static_cast<KK_ACC_FLOAT>(edihedralquarter);
+      if (newton_bond || i3 < nlocal) v_eatom[i3] += static_cast<KK_ACC_FLOAT>(edihedralquarter);
+      if (newton_bond || i4 < nlocal) v_eatom[i4] += static_cast<KK_ACC_FLOAT>(edihedralquarter);
+    }
+  }
+
+  if (vflag_either) {
+    v[0] = vb1x*f1[0] + vb2x*f3[0] + (vb3x+vb2x)*f4[0];
+    v[1] = vb1y*f1[1] + vb2y*f3[1] + (vb3y+vb2y)*f4[1];
+    v[2] = vb1z*f1[2] + vb2z*f3[2] + (vb3z+vb2z)*f4[2];
+    v[3] = vb1x*f1[1] + vb2x*f3[1] + (vb3x+vb2x)*f4[1];
+    v[4] = vb1x*f1[2] + vb2x*f3[2] + (vb3x+vb2x)*f4[2];
+    v[5] = vb1y*f1[2] + vb2y*f3[2] + (vb3y+vb2y)*f4[2];
+
+    if (vflag_global) {
+      if (newton_bond) {
+        ev.v[0] += static_cast<KK_ACC_FLOAT>(v[0]);
+        ev.v[1] += static_cast<KK_ACC_FLOAT>(v[1]);
+        ev.v[2] += static_cast<KK_ACC_FLOAT>(v[2]);
+        ev.v[3] += static_cast<KK_ACC_FLOAT>(v[3]);
+        ev.v[4] += static_cast<KK_ACC_FLOAT>(v[4]);
+        ev.v[5] += static_cast<KK_ACC_FLOAT>(v[5]);
+      } else {
+        if (i1 < nlocal) {
+          ev.v[0] += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.25)*v[0]);
+          ev.v[1] += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.25)*v[1]);
+          ev.v[2] += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.25)*v[2]);
+          ev.v[3] += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.25)*v[3]);
+          ev.v[4] += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.25)*v[4]);
+          ev.v[5] += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.25)*v[5]);
+        }
+        if (i2 < nlocal) {
+          ev.v[0] += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.25)*v[0]);
+          ev.v[1] += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.25)*v[1]);
+          ev.v[2] += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.25)*v[2]);
+          ev.v[3] += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.25)*v[3]);
+          ev.v[4] += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.25)*v[4]);
+          ev.v[5] += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.25)*v[5]);
+        }
+        if (i3 < nlocal) {
+          ev.v[0] += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.25)*v[0]);
+          ev.v[1] += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.25)*v[1]);
+          ev.v[2] += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.25)*v[2]);
+          ev.v[3] += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.25)*v[3]);
+          ev.v[4] += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.25)*v[4]);
+          ev.v[5] += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.25)*v[5]);
+        }
+        if (i4 < nlocal) {
+          ev.v[0] += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.25)*v[0]);
+          ev.v[1] += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.25)*v[1]);
+          ev.v[2] += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.25)*v[2]);
+          ev.v[3] += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.25)*v[3]);
+          ev.v[4] += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.25)*v[4]);
+          ev.v[5] += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.25)*v[5]);
+        }
+      }
+    }
+
+    if (vflag_atom) {
+      if (newton_bond || i1 < nlocal) {
+        v_vatom(i1,0) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.25)*v[0]);
+        v_vatom(i1,1) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.25)*v[1]);
+        v_vatom(i1,2) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.25)*v[2]);
+        v_vatom(i1,3) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.25)*v[3]);
+        v_vatom(i1,4) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.25)*v[4]);
+        v_vatom(i1,5) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.25)*v[5]);
+      }
+      if (newton_bond || i2 < nlocal) {
+        v_vatom(i2,0) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.25)*v[0]);
+        v_vatom(i2,1) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.25)*v[1]);
+        v_vatom(i2,2) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.25)*v[2]);
+        v_vatom(i2,3) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.25)*v[3]);
+        v_vatom(i2,4) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.25)*v[4]);
+        v_vatom(i2,5) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.25)*v[5]);
+      }
+      if (newton_bond || i3 < nlocal) {
+        v_vatom(i3,0) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.25)*v[0]);
+        v_vatom(i3,1) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.25)*v[1]);
+        v_vatom(i3,2) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.25)*v[2]);
+        v_vatom(i3,3) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.25)*v[3]);
+        v_vatom(i3,4) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.25)*v[4]);
+        v_vatom(i3,5) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.25)*v[5]);
+      }
+      if (newton_bond || i4 < nlocal) {
+        v_vatom(i4,0) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.25)*v[0]);
+        v_vatom(i4,1) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.25)*v[1]);
+        v_vatom(i4,2) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.25)*v[2]);
+        v_vatom(i4,3) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.25)*v[3]);
+        v_vatom(i4,4) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.25)*v[4]);
+        v_vatom(i4,5) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.25)*v[5]);
+      }
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+namespace LAMMPS_NS {
+template class DihedralTableCutKokkos<LMPDeviceType>;
+#ifdef LMP_KOKKOS_GPU
+template class DihedralTableCutKokkos<LMPHostType>;
+#endif
+}
+
diff --git a/src/KOKKOS/dihedral_table_cut_kokkos.h b/src/KOKKOS/dihedral_table_cut_kokkos.h
new file mode 100644
index 00000000000..78e91c81163
--- /dev/null
+++ b/src/KOKKOS/dihedral_table_cut_kokkos.h
@@ -0,0 +1,110 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef DIHEDRAL_CLASS
+// clang-format off
+DihedralStyle(table/cut/kk,DihedralTableCutKokkos<LMPDeviceType>);
+DihedralStyle(table/cut/kk/device,DihedralTableCutKokkos<LMPDeviceType>);
+DihedralStyle(table/cut/kk/host,DihedralTableCutKokkos<LMPHostType>);
+// clang-format on
+#else
+
+// clang-format off
+#ifndef LMP_DIHEDRAL_TABLE_CUT_KOKKOS_H
+#define LMP_DIHEDRAL_TABLE_CUT_KOKKOS_H
+
+#include "dihedral_table_cut.h"
+#include "kokkos_type.h"
+
+namespace LAMMPS_NS {
+
+template<int NEWTON_BOND, int EVFLAG>
+struct TagDihedralTableCutCompute{};
+
+template<class DeviceType>
+class DihedralTableCutKokkos : public DihedralTableCut {
+ public:
+  typedef DeviceType device_type;
+  typedef ArrayTypes<DeviceType> AT;
+  typedef EV_FLOAT value_type;
+
+  DihedralTableCutKokkos(class LAMMPS *);
+  ~DihedralTableCutKokkos() override;
+  void compute(int, int) override;
+  void init_style() override;
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void uf_lookup_kk(const int &type, const KK_FLOAT &x, KK_FLOAT &u, KK_FLOAT &mdu) const;
+
+  template<int NEWTON_BOND, int EVFLAG>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagDihedralTableCutCompute<NEWTON_BOND,EVFLAG>, const int&, EV_FLOAT&) const;
+
+  template<int NEWTON_BOND, int EVFLAG>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagDihedralTableCutCompute<NEWTON_BOND,EVFLAG>, const int&) const;
+
+  //template<int NEWTON_BOND>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void ev_tally(EV_FLOAT &ev, const int i1, const int i2, const int i3, const int i4,
+                          KK_FLOAT &edihedral, KK_FLOAT *f1, KK_FLOAT *f3, KK_FLOAT *f4,
+                          const KK_FLOAT &vb1x, const KK_FLOAT &vb1y, const KK_FLOAT &vb1z,
+                          const KK_FLOAT &vb2x, const KK_FLOAT &vb2y, const KK_FLOAT &vb2z,
+                          const KK_FLOAT &vb3x, const KK_FLOAT &vb3y, const KK_FLOAT &vb3z) const;
+
+  DAT::ttransform_kkacc_1d k_eatom;
+  DAT::ttransform_kkacc_1d_6 k_vatom;
+
+ protected:
+
+  class NeighborKokkos *neighborKK;
+  typename AT::t_kkfloat_1d_3_lr_randomread x;
+  typename AT::t_kkacc_1d_3 f;
+  typename AT::t_int_2d_lr dihedrallist;
+  typename AT::t_kkacc_1d d_eatom;
+  typename AT::t_kkacc_1d_6 d_vatom;
+
+  int nlocal,newton_bond;
+  int eflag,vflag;
+
+  DAT::tdual_int_scalar k_warning_flag;
+  typename AT::t_int_scalar d_warning_flag;
+  HAT::t_int_scalar h_warning_flag;
+
+  DAT::tdual_kkfloat_1d k_aat_k, k_aat_theta0_1, k_aat_theta0_2;
+  typename AT::t_kkfloat_1d d_aat_k, d_aat_theta0_1, d_aat_theta0_2;
+
+  // device copies of the tabulated data, indexed by table number.  the
+  // dihedral tables are cyclic, so no extra element is needed: the kernel
+  // wraps itable+1 back to 0 exactly as the CPU style does
+
+  DAT::tdual_int_1d k_tabindex, k_f_unspecified;
+  DAT::tdual_kkfloat_1d k_delta, k_invdelta, k_deltasq6;
+  DAT::tdual_kkfloat_2d k_e, k_de, k_f_tab, k_df, k_e2, k_f2;
+
+  typename AT::t_int_1d d_tabindex, d_f_unspecified;
+  typename AT::t_kkfloat_1d d_delta, d_invdelta, d_deltasq6;
+  typename AT::t_kkfloat_2d d_e, d_de, d_f_tab, d_df, d_e2, d_f2;
+
+  void setup_tables();
+};
+
+}
+
+#endif
+#endif
+
diff --git a/src/KOKKOS/dihedral_table_kokkos.cpp b/src/KOKKOS/dihedral_table_kokkos.cpp
new file mode 100644
index 00000000000..a81b099add5
--- /dev/null
+++ b/src/KOKKOS/dihedral_table_kokkos.cpp
@@ -0,0 +1,661 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Stan Moore (SNL)
+------------------------------------------------------------------------- */
+
+#include "dihedral_table_kokkos.h"
+
+#include "atom_kokkos.h"
+#include "atom_masks.h"
+#include "comm.h"
+#include "error.h"
+#include "force.h"
+#include "domain.h"
+#include "math_const.h"
+#include "math_special_kokkos.h"
+#include "memory_kokkos.h"
+#include "neighbor_kokkos.h"
+
+#include <cmath>
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+static constexpr int LINEAR_STYLE = 0;
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+DihedralTableKokkos<DeviceType>::DihedralTableKokkos(LAMMPS *lmp) : DihedralTable(lmp)
+{
+  kokkosable = 1;
+  atomKK = (AtomKokkos *) atom;
+  neighborKK = (NeighborKokkos *) neighbor;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = X_MASK | F_MASK | Q_MASK | ENERGY_MASK | VIRIAL_MASK;
+  datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK;
+
+
+  centroidstressflag = CENTROID_NOTAVAIL;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+DihedralTableKokkos<DeviceType>::~DihedralTableKokkos()
+{
+  if (!copymode) {
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void DihedralTableKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
+{
+  eflag = eflag_in;
+  vflag = vflag_in;
+
+  ev_init(eflag,vflag,0);
+
+  // reallocate per-atom arrays if necessary
+
+  if (eflag_atom) {
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"dihedral:eatom");
+    d_eatom = k_eatom.view<DeviceType>();
+  }
+  if (vflag_atom) {
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,"dihedral:vatom");
+    d_vatom = k_vatom.view<DeviceType>();
+  }
+
+
+  // copy domain data for the device-side minimum_image
+
+  triclinic = domain->triclinic;
+  xperiodic = domain->xperiodic;
+  yperiodic = domain->yperiodic;
+  zperiodic = domain->zperiodic;
+  xprd = static_cast<KK_FLOAT>(domain->xprd);
+  yprd = static_cast<KK_FLOAT>(domain->yprd);
+  zprd = static_cast<KK_FLOAT>(domain->zprd);
+  xprd_half = static_cast<KK_FLOAT>(domain->xprd_half);
+  yprd_half = static_cast<KK_FLOAT>(domain->yprd_half);
+  zprd_half = static_cast<KK_FLOAT>(domain->zprd_half);
+  xy = static_cast<KK_FLOAT>(domain->xy);
+  xz = static_cast<KK_FLOAT>(domain->xz);
+  yz = static_cast<KK_FLOAT>(domain->yz);
+
+  atomKK->sync(execution_space,datamask_read);
+  if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
+  else atomKK->modified(execution_space,F_MASK);
+
+  x = atomKK->k_x.view<DeviceType>();
+  f = atomKK->k_f.view<DeviceType>();
+  neighborKK->k_dihedrallist.template sync<DeviceType>();
+  dihedrallist = neighborKK->k_dihedrallist.view<DeviceType>();
+  int ndihedrallist = neighborKK->ndihedrallist;
+  nlocal = atom->nlocal;
+  newton_bond = force->newton_bond;
+
+  copymode = 1;
+
+  // loop over neighbors of my atoms
+
+  EV_FLOAT ev;
+
+  if (evflag) {
+    if (newton_bond) {
+      Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagDihedralTableCompute<1,1> >(0,ndihedrallist),*this,ev);
+    } else {
+      Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagDihedralTableCompute<0,1> >(0,ndihedrallist),*this,ev);
+    }
+  } else {
+    if (newton_bond) {
+      Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagDihedralTableCompute<1,0> >(0,ndihedrallist),*this);
+    } else {
+      Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagDihedralTableCompute<0,0> >(0,ndihedrallist),*this);
+    }
+  }
+
+  if (eflag_global) energy += static_cast<double>(ev.evdwl);
+  if (vflag_global) {
+    virial[0] += static_cast<double>(ev.v[0]);
+    virial[1] += static_cast<double>(ev.v[1]);
+    virial[2] += static_cast<double>(ev.v[2]);
+    virial[3] += static_cast<double>(ev.v[3]);
+    virial[4] += static_cast<double>(ev.v[4]);
+    virial[5] += static_cast<double>(ev.v[5]);
+  }
+
+  if (eflag_atom) {
+    k_eatom.template modify<DeviceType>();
+    k_eatom.sync_host();
+  }
+
+  if (vflag_atom) {
+    k_vatom.template modify<DeviceType>();
+    k_vatom.sync_host();
+  }
+
+  copymode = 0;
+}
+
+template<class DeviceType>
+template<int NEWTON_BOND, int EVFLAG>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void DihedralTableKokkos<DeviceType>::operator()(TagDihedralTableCompute<NEWTON_BOND,EVFLAG>, const int &n, EV_FLOAT& ev) const {
+  // The f array is atomic
+  Kokkos::View<KK_ACC_FLOAT*[3], typename DAT::t_kkacc_1d_3::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > a_f = f;
+
+  const int i1 = dihedrallist(n,0);
+  const int i2 = dihedrallist(n,1);
+  const int i3 = dihedrallist(n,2);
+  const int i4 = dihedrallist(n,3);
+  const int type = dihedrallist(n,4);
+
+  // ------ Step 1: compute the dihedral angle "phi" ------
+  //
+  // this is DihedralTable::Phi() inlined: it also leaves behind vb12,
+  // vb23, vb34 and the two plane normals, which step 2 needs
+
+  KK_FLOAT vb12[3],vb23[3],vb34[3],n123[3],n234[3];
+
+  vb12[0] = x(i2,0) - x(i1,0);
+  vb12[1] = x(i2,1) - x(i1,1);
+  vb12[2] = x(i2,2) - x(i1,2);
+  vb23[0] = x(i3,0) - x(i2,0);
+  vb23[1] = x(i3,1) - x(i2,1);
+  vb23[2] = x(i3,2) - x(i2,2);
+  vb34[0] = x(i4,0) - x(i3,0);
+  vb34[1] = x(i4,1) - x(i3,1);
+  vb34[2] = x(i4,2) - x(i3,2);
+
+  minimum_image(vb12[0],vb12[1],vb12[2]);
+  minimum_image(vb23[0],vb23[1],vb23[2]);
+  minimum_image(vb34[0],vb34[1],vb34[2]);
+
+  MathSpecialKokkos::cross3(vb23,vb12,n123);
+  MathSpecialKokkos::cross3(vb23,vb34,n234);
+
+  KK_FLOAT n123_len = Kokkos::sqrt(MathSpecialKokkos::dot3(n123,n123));
+  if (n123_len != static_cast<KK_FLOAT>(0.0)) {
+    const KK_FLOAT s = static_cast<KK_FLOAT>(1.0)/n123_len;
+    n123[0] *= s; n123[1] *= s; n123[2] *= s;
+  }
+  KK_FLOAT n234_len = Kokkos::sqrt(MathSpecialKokkos::dot3(n234,n234));
+  if (n234_len != static_cast<KK_FLOAT>(0.0)) {
+    const KK_FLOAT s = static_cast<KK_FLOAT>(1.0)/n234_len;
+    n234[0] *= s; n234[1] *= s; n234[2] *= s;
+  }
+
+  KK_FLOAT cos_phi = -MathSpecialKokkos::dot3(n123,n234);
+  if (cos_phi > static_cast<KK_FLOAT>(1.0)) cos_phi = static_cast<KK_FLOAT>(1.0);
+  else if (cos_phi < static_cast<KK_FLOAT>(-1.0)) cos_phi = static_cast<KK_FLOAT>(-1.0);
+
+  KK_FLOAT phi = Kokkos::acos(cos_phi);
+  if (MathSpecialKokkos::dot3(n123,vb34) > static_cast<KK_FLOAT>(0.0)) {
+    phi = -phi;
+    phi += static_cast<KK_FLOAT>(MY_2PI);
+  }
+
+  // ------ Step 2: gradient of phi with respect to the atom positions ------
+
+  KK_FLOAT dphi_dx1[3],dphi_dx2[3],dphi_dx3[3],dphi_dx4[3];
+  KK_FLOAT proj12on23[3],proj34on23[3],perp12on23[3],perp34on23[3];
+
+  const KK_FLOAT dot123 = MathSpecialKokkos::dot3(vb12,vb23);
+  const KK_FLOAT dot234 = MathSpecialKokkos::dot3(vb23,vb34);
+  const KK_FLOAT L23sqr = MathSpecialKokkos::dot3(vb23,vb23);
+  const KK_FLOAT L23 = Kokkos::sqrt(L23sqr);
+
+  KK_FLOAT inv_L23sqr = static_cast<KK_FLOAT>(0.0);
+  KK_FLOAT inv_L23 = static_cast<KK_FLOAT>(0.0);
+  if (L23sqr != static_cast<KK_FLOAT>(0.0)) {
+    inv_L23sqr = static_cast<KK_FLOAT>(1.0)/L23sqr;
+    inv_L23 = static_cast<KK_FLOAT>(1.0)/L23;
+  }
+  const KK_FLOAT neg_inv_L23 = -inv_L23;
+  const KK_FLOAT dot123_over_L23sqr = dot123 * inv_L23sqr;
+  const KK_FLOAT dot234_over_L23sqr = dot234 * inv_L23sqr;
+
+  for (int d = 0; d < 3; ++d) {
+    proj12on23[d] = vb23[d] * dot123_over_L23sqr;
+    proj34on23[d] = vb23[d] * dot234_over_L23sqr;
+    perp12on23[d] = vb12[d] - proj12on23[d];
+    perp34on23[d] = vb34[d] - proj34on23[d];
+  }
+
+  const KK_FLOAT perp12on23_len = Kokkos::sqrt(MathSpecialKokkos::dot3(perp12on23,perp12on23));
+  const KK_FLOAT perp34on23_len = Kokkos::sqrt(MathSpecialKokkos::dot3(perp34on23,perp34on23));
+
+  KK_FLOAT inv_perp12on23 = static_cast<KK_FLOAT>(0.0);
+  if (perp12on23_len != static_cast<KK_FLOAT>(0.0))
+    inv_perp12on23 = static_cast<KK_FLOAT>(1.0)/perp12on23_len;
+  KK_FLOAT inv_perp34on23 = static_cast<KK_FLOAT>(0.0);
+  if (perp34on23_len != static_cast<KK_FLOAT>(0.0))
+    inv_perp34on23 = static_cast<KK_FLOAT>(1.0)/perp34on23_len;
+
+  for (int d = 0; d < 3; ++d) {
+    dphi_dx1[d] = n123[d] * inv_perp12on23;
+    dphi_dx4[d] = n234[d] * inv_perp34on23;
+  }
+
+  const KK_FLOAT proj12on23_len = dot123 * inv_L23;
+  const KK_FLOAT proj34on23_len = dot234 * inv_L23;
+
+  const KK_FLOAT dphi123_dx2_coef = neg_inv_L23 * (L23 + proj12on23_len);
+  const KK_FLOAT dphi234_dx2_coef = inv_L23 * proj34on23_len;
+  const KK_FLOAT dphi234_dx3_coef = neg_inv_L23 * (L23 + proj34on23_len);
+  const KK_FLOAT dphi123_dx3_coef = inv_L23 * proj12on23_len;
+
+  for (int d = 0; d < 3; ++d) {
+    dphi_dx2[d] = dphi123_dx2_coef*dphi_dx1[d] + dphi234_dx2_coef*dphi_dx4[d];
+    dphi_dx3[d] = dphi123_dx3_coef*dphi_dx1[d] + dphi234_dx3_coef*dphi_dx4[d];
+  }
+
+  // ------ Step 3: tabulated energy and force in the phi direction ------
+
+  KK_FLOAT u = static_cast<KK_FLOAT>(0.0);
+  KK_FLOAT m_du_dphi = static_cast<KK_FLOAT>(0.0);
+  uf_lookup_kk(type,phi,u,m_du_dphi);
+
+  KK_FLOAT edihedral = 0;
+  if (eflag) edihedral = u;
+
+  // ------ Step 4: chain rule to get the force in real space ------
+
+  KK_FLOAT f1[3],f2[3],f3[3],f4[3];
+  for (int d = 0; d < 3; ++d) {
+    f1[d] = m_du_dphi * dphi_dx1[d];
+    f2[d] = m_du_dphi * dphi_dx2[d];
+    f3[d] = m_du_dphi * dphi_dx3[d];
+    f4[d] = m_du_dphi * dphi_dx4[d];
+  }
+
+  // apply force to each of 4 atoms
+
+  if (NEWTON_BOND || i1 < nlocal) {
+    a_f(i1,0) += static_cast<KK_ACC_FLOAT>(f1[0]);
+    a_f(i1,1) += static_cast<KK_ACC_FLOAT>(f1[1]);
+    a_f(i1,2) += static_cast<KK_ACC_FLOAT>(f1[2]);
+  }
+
+  if (NEWTON_BOND || i2 < nlocal) {
+    a_f(i2,0) += static_cast<KK_ACC_FLOAT>(f2[0]);
+    a_f(i2,1) += static_cast<KK_ACC_FLOAT>(f2[1]);
+    a_f(i2,2) += static_cast<KK_ACC_FLOAT>(f2[2]);
+  }
+
+  if (NEWTON_BOND || i3 < nlocal) {
+    a_f(i3,0) += static_cast<KK_ACC_FLOAT>(f3[0]);
+    a_f(i3,1) += static_cast<KK_ACC_FLOAT>(f3[1]);
+    a_f(i3,2) += static_cast<KK_ACC_FLOAT>(f3[2]);
+  }
+
+  if (NEWTON_BOND || i4 < nlocal) {
+    a_f(i4,0) += static_cast<KK_ACC_FLOAT>(f4[0]);
+    a_f(i4,1) += static_cast<KK_ACC_FLOAT>(f4[1]);
+    a_f(i4,2) += static_cast<KK_ACC_FLOAT>(f4[2]);
+  }
+
+  if (EVFLAG)
+    ev_tally(ev,i1,i2,i3,i4,edihedral,f1,f3,f4,
+             -vb12[0],-vb12[1],-vb12[2],
+             vb23[0],vb23[1],vb23[2],
+             vb34[0],vb34[1],vb34[2]);
+}
+
+template<class DeviceType>
+template<int NEWTON_BOND, int EVFLAG>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void DihedralTableKokkos<DeviceType>::operator()(TagDihedralTableCompute<NEWTON_BOND,EVFLAG>, const int &n) const {
+  EV_FLOAT ev;
+  this->template operator()<NEWTON_BOND,EVFLAG>(TagDihedralTableCompute<NEWTON_BOND,EVFLAG>(), n, ev);
+}
+
+/* ----------------------------------------------------------------------
+   copy the tabulated data built on the host by compute_table() into
+   device views.  this runs once per setup, after every coeff() call, so
+   restarts and repeated dihedral_coeff commands are covered
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void DihedralTableKokkos<DeviceType>::setup_tables()
+{
+  const int n = atom->ndihedraltypes;
+
+  k_tabindex = DAT::tdual_int_1d("DihedralTable::tabindex",n+1);
+  k_f_unspecified = DAT::tdual_int_1d("DihedralTable::f_unspecified",ntables);
+  k_delta = DAT::tdual_kkfloat_1d("DihedralTable::delta",ntables);
+  k_invdelta = DAT::tdual_kkfloat_1d("DihedralTable::invdelta",ntables);
+  k_deltasq6 = DAT::tdual_kkfloat_1d("DihedralTable::deltasq6",ntables);
+
+  k_e = DAT::tdual_kkfloat_2d("DihedralTable::e",ntables,tablength);
+  k_de = DAT::tdual_kkfloat_2d("DihedralTable::de",ntables,tablength);
+  k_f_tab = DAT::tdual_kkfloat_2d("DihedralTable::f",ntables,tablength);
+  k_df = DAT::tdual_kkfloat_2d("DihedralTable::df",ntables,tablength);
+  k_e2 = DAT::tdual_kkfloat_2d("DihedralTable::e2",ntables,tablength);
+  k_f2 = DAT::tdual_kkfloat_2d("DihedralTable::f2",ntables,tablength);
+
+  for (int i = 1; i <= n; i++) k_tabindex.view_host()(i) = tabindex[i];
+
+  for (int m = 0; m < ntables; m++) {
+    const Table *tb = &tables[m];
+    k_f_unspecified.view_host()(m) = tb->f_unspecified;
+    k_delta.view_host()(m) = static_cast<KK_FLOAT>(tb->delta);
+    k_invdelta.view_host()(m) = static_cast<KK_FLOAT>(tb->invdelta);
+    k_deltasq6.view_host()(m) = static_cast<KK_FLOAT>(tb->deltasq6);
+    for (int i = 0; i < tablength; i++) {
+      k_e.view_host()(m,i) = static_cast<KK_FLOAT>(tb->e[i]);
+      k_de.view_host()(m,i) = static_cast<KK_FLOAT>(tb->de[i]);
+      k_f_tab.view_host()(m,i) = static_cast<KK_FLOAT>(tb->f[i]);
+      k_df.view_host()(m,i) = static_cast<KK_FLOAT>(tb->df[i]);
+      k_e2.view_host()(m,i) = static_cast<KK_FLOAT>(tb->e2[i]);
+      k_f2.view_host()(m,i) = static_cast<KK_FLOAT>(tb->f2[i]);
+    }
+  }
+
+  k_tabindex.modify_host(); k_tabindex.template sync<DeviceType>();
+  k_f_unspecified.modify_host(); k_f_unspecified.template sync<DeviceType>();
+  k_delta.modify_host(); k_delta.template sync<DeviceType>();
+  k_invdelta.modify_host(); k_invdelta.template sync<DeviceType>();
+  k_deltasq6.modify_host(); k_deltasq6.template sync<DeviceType>();
+  k_e.modify_host(); k_e.template sync<DeviceType>();
+  k_de.modify_host(); k_de.template sync<DeviceType>();
+  k_f_tab.modify_host(); k_f_tab.template sync<DeviceType>();
+  k_df.modify_host(); k_df.template sync<DeviceType>();
+  k_e2.modify_host(); k_e2.template sync<DeviceType>();
+  k_f2.modify_host(); k_f2.template sync<DeviceType>();
+
+  d_tabindex = k_tabindex.template view<DeviceType>();
+  d_f_unspecified = k_f_unspecified.template view<DeviceType>();
+  d_delta = k_delta.template view<DeviceType>();
+  d_invdelta = k_invdelta.template view<DeviceType>();
+  d_deltasq6 = k_deltasq6.template view<DeviceType>();
+  d_e = k_e.template view<DeviceType>();
+  d_de = k_de.template view<DeviceType>();
+  d_f_tab = k_f_tab.template view<DeviceType>();
+  d_df = k_df.template view<DeviceType>();
+  d_e2 = k_e2.template view<DeviceType>();
+  d_f2 = k_f2.template view<DeviceType>();
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void DihedralTableKokkos<DeviceType>::init_style()
+{
+  DihedralTable::init_style();
+
+  setup_tables();
+}
+
+/* ----------------------------------------------------------------------
+   device version of DihedralTable::uf_lookup()
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void DihedralTableKokkos<DeviceType>::uf_lookup_kk(const int &type, const KK_FLOAT &x_in,
+                                                   KK_FLOAT &u, KK_FLOAT &mdu) const
+{
+  const int tb = d_tabindex[type];
+  const KK_FLOAT invdelta = d_invdelta[tb];
+  const KK_FLOAT x_over_delta = x_in * invdelta;
+  int i = static_cast<int>(x_over_delta);
+  const KK_FLOAT b = x_over_delta - i;
+
+  // the table is cyclic, so wrap both indices
+
+  if (i >= tablength) i -= tablength;
+  int ip1 = i + 1;
+  if (ip1 >= tablength) ip1 -= tablength;
+
+  if (tabstyle == LINEAR_STYLE) {
+
+    // works even when the force column was not given in the table file
+
+    u = d_e(tb,i) + b * d_de(tb,i);
+    mdu = d_f_tab(tb,i) + b * d_df(tb,i);
+
+  } else {
+
+    const KK_FLOAT a = static_cast<KK_FLOAT>(1.0) - b;
+    const KK_FLOAT deltasq6 = d_deltasq6[tb];
+
+    u = a * d_e(tb,i) + b * d_e(tb,ip1) +
+        ((a*a*a - a) * d_e2(tb,i) + (b*b*b - b) * d_e2(tb,ip1)) * deltasq6;
+
+    if (d_f_unspecified[tb])
+
+      // derivative of the energy spline, equation 3.3.5 of Numerical Recipes
+
+      mdu = (d_e(tb,i) - d_e(tb,ip1)) * invdelta +
+            ((static_cast<KK_FLOAT>(3.0)*a*a - static_cast<KK_FLOAT>(1.0)) * d_e2(tb,i) +
+             (static_cast<KK_FLOAT>(1.0) - static_cast<KK_FLOAT>(3.0)*b*b) * d_e2(tb,ip1)) *
+            d_delta[tb] / static_cast<KK_FLOAT>(6.0);
+    else
+      mdu = a * d_f_tab(tb,i) + b * d_f_tab(tb,ip1) +
+            ((a*a*a - a) * d_f2(tb,i) + (b*b*b - b) * d_f2(tb,ip1)) * deltasq6;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   device version of Domain::minimum_image()
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void DihedralTableKokkos<DeviceType>::minimum_image(KK_FLOAT &dx, KK_FLOAT &dy, KK_FLOAT &dz) const
+{
+  if (triclinic == 0) {
+    if (xperiodic) {
+      if (Kokkos::abs(dx) > xprd_half) {
+        if (dx < static_cast<KK_FLOAT>(0.0)) dx += xprd;
+        else dx -= xprd;
+      }
+    }
+    if (yperiodic) {
+      if (Kokkos::abs(dy) > yprd_half) {
+        if (dy < static_cast<KK_FLOAT>(0.0)) dy += yprd;
+        else dy -= yprd;
+      }
+    }
+    if (zperiodic) {
+      if (Kokkos::abs(dz) > zprd_half) {
+        if (dz < static_cast<KK_FLOAT>(0.0)) dz += zprd;
+        else dz -= zprd;
+      }
+    }
+  } else {
+    if (zperiodic) {
+      if (Kokkos::abs(dz) > zprd_half) {
+        if (dz < static_cast<KK_FLOAT>(0.0)) {
+          dz += zprd; dy += yz; dx += xz;
+        } else {
+          dz -= zprd; dy -= yz; dx -= xz;
+        }
+      }
+    }
+    if (yperiodic) {
+      if (Kokkos::abs(dy) > yprd_half) {
+        if (dy < static_cast<KK_FLOAT>(0.0)) {
+          dy += yprd; dx += xy;
+        } else {
+          dy -= yprd; dx -= xy;
+        }
+      }
+    }
+    if (xperiodic) {
+      if (Kokkos::abs(dx) > xprd_half) {
+        if (dx < static_cast<KK_FLOAT>(0.0)) dx += xprd;
+        else dx -= xprd;
+      }
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   tally energy and virial into global and per-atom accumulators
+   virial = r1F1 + r2F2 + r3F3 + r4F4 = (r1-r2) F1 + (r3-r2) F3 + (r4-r2) F4
+          = (r1-r2) F1 + (r3-r2) F3 + (r4-r3 + r3-r2) F4
+          = vb1*f1 + vb2*f3 + (vb3+vb2)*f4
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+//template<int NEWTON_BOND>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void DihedralTableKokkos<DeviceType>::ev_tally(EV_FLOAT &ev, const int i1, const int i2, const int i3, const int i4,
+                        KK_FLOAT &edihedral, KK_FLOAT *f1, KK_FLOAT *f3, KK_FLOAT *f4,
+                        const KK_FLOAT &vb1x, const KK_FLOAT &vb1y, const KK_FLOAT &vb1z,
+                        const KK_FLOAT &vb2x, const KK_FLOAT &vb2y, const KK_FLOAT &vb2z,
+                        const KK_FLOAT &vb3x, const KK_FLOAT &vb3y, const KK_FLOAT &vb3z) const
+{
+  KK_FLOAT edihedralquarter;
+  KK_FLOAT v[6];
+
+  // The eatom and vatom arrays are atomic
+  Kokkos::View<KK_ACC_FLOAT*, typename DAT::t_kkacc_1d::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > v_eatom = d_eatom;
+  Kokkos::View<KK_ACC_FLOAT*[6], typename DAT::t_kkacc_1d_6::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > v_vatom = d_vatom;
+
+  if (eflag_either) {
+    if (eflag_global) {
+      if (newton_bond) ev.evdwl += static_cast<KK_ACC_FLOAT>(edihedral);
+      else {
+        edihedralquarter = static_cast<KK_FLOAT>(0.25)*edihedral;
+        if (i1 < nlocal) ev.evdwl += static_cast<KK_ACC_FLOAT>(edihedralquarter);
+        if (i2 < nlocal) ev.evdwl += static_cast<KK_ACC_FLOAT>(edihedralquarter);
+        if (i3 < nlocal) ev.evdwl += static_cast<KK_ACC_FLOAT>(edihedralquarter);
+        if (i4 < nlocal) ev.evdwl += static_cast<KK_ACC_FLOAT>(edihedralquarter);
+      }
+    }
+    if (eflag_atom) {
+      edihedralquarter = static_cast<KK_FLOAT>(0.25)*edihedral;
+      if (newton_bond || i1 < nlocal) v_eatom[i1] += static_cast<KK_ACC_FLOAT>(edihedralquarter);
+      if (newton_bond || i2 < nlocal) v_eatom[i2] += static_cast<KK_ACC_FLOAT>(edihedralquarter);
+      if (newton_bond || i3 < nlocal) v_eatom[i3] += static_cast<KK_ACC_FLOAT>(edihedralquarter);
+      if (newton_bond || i4 < nlocal) v_eatom[i4] += static_cast<KK_ACC_FLOAT>(edihedralquarter);
+    }
+  }
+
+  if (vflag_either) {
+    v[0] = vb1x*f1[0] + vb2x*f3[0] + (vb3x+vb2x)*f4[0];
+    v[1] = vb1y*f1[1] + vb2y*f3[1] + (vb3y+vb2y)*f4[1];
+    v[2] = vb1z*f1[2] + vb2z*f3[2] + (vb3z+vb2z)*f4[2];
+    v[3] = vb1x*f1[1] + vb2x*f3[1] + (vb3x+vb2x)*f4[1];
+    v[4] = vb1x*f1[2] + vb2x*f3[2] + (vb3x+vb2x)*f4[2];
+    v[5] = vb1y*f1[2] + vb2y*f3[2] + (vb3y+vb2y)*f4[2];
+
+    if (vflag_global) {
+      if (newton_bond) {
+        ev.v[0] += static_cast<KK_ACC_FLOAT>(v[0]);
+        ev.v[1] += static_cast<KK_ACC_FLOAT>(v[1]);
+        ev.v[2] += static_cast<KK_ACC_FLOAT>(v[2]);
+        ev.v[3] += static_cast<KK_ACC_FLOAT>(v[3]);
+        ev.v[4] += static_cast<KK_ACC_FLOAT>(v[4]);
+        ev.v[5] += static_cast<KK_ACC_FLOAT>(v[5]);
+      } else {
+        if (i1 < nlocal) {
+          ev.v[0] += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.25)*v[0]);
+          ev.v[1] += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.25)*v[1]);
+          ev.v[2] += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.25)*v[2]);
+          ev.v[3] += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.25)*v[3]);
+          ev.v[4] += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.25)*v[4]);
+          ev.v[5] += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.25)*v[5]);
+        }
+        if (i2 < nlocal) {
+          ev.v[0] += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.25)*v[0]);
+          ev.v[1] += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.25)*v[1]);
+          ev.v[2] += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.25)*v[2]);
+          ev.v[3] += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.25)*v[3]);
+          ev.v[4] += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.25)*v[4]);
+          ev.v[5] += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.25)*v[5]);
+        }
+        if (i3 < nlocal) {
+          ev.v[0] += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.25)*v[0]);
+          ev.v[1] += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.25)*v[1]);
+          ev.v[2] += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.25)*v[2]);
+          ev.v[3] += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.25)*v[3]);
+          ev.v[4] += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.25)*v[4]);
+          ev.v[5] += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.25)*v[5]);
+        }
+        if (i4 < nlocal) {
+          ev.v[0] += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.25)*v[0]);
+          ev.v[1] += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.25)*v[1]);
+          ev.v[2] += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.25)*v[2]);
+          ev.v[3] += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.25)*v[3]);
+          ev.v[4] += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.25)*v[4]);
+          ev.v[5] += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.25)*v[5]);
+        }
+      }
+    }
+
+    if (vflag_atom) {
+      if (newton_bond || i1 < nlocal) {
+        v_vatom(i1,0) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.25)*v[0]);
+        v_vatom(i1,1) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.25)*v[1]);
+        v_vatom(i1,2) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.25)*v[2]);
+        v_vatom(i1,3) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.25)*v[3]);
+        v_vatom(i1,4) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.25)*v[4]);
+        v_vatom(i1,5) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.25)*v[5]);
+      }
+      if (newton_bond || i2 < nlocal) {
+        v_vatom(i2,0) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.25)*v[0]);
+        v_vatom(i2,1) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.25)*v[1]);
+        v_vatom(i2,2) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.25)*v[2]);
+        v_vatom(i2,3) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.25)*v[3]);
+        v_vatom(i2,4) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.25)*v[4]);
+        v_vatom(i2,5) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.25)*v[5]);
+      }
+      if (newton_bond || i3 < nlocal) {
+        v_vatom(i3,0) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.25)*v[0]);
+        v_vatom(i3,1) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.25)*v[1]);
+        v_vatom(i3,2) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.25)*v[2]);
+        v_vatom(i3,3) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.25)*v[3]);
+        v_vatom(i3,4) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.25)*v[4]);
+        v_vatom(i3,5) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.25)*v[5]);
+      }
+      if (newton_bond || i4 < nlocal) {
+        v_vatom(i4,0) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.25)*v[0]);
+        v_vatom(i4,1) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.25)*v[1]);
+        v_vatom(i4,2) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.25)*v[2]);
+        v_vatom(i4,3) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.25)*v[3]);
+        v_vatom(i4,4) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.25)*v[4]);
+        v_vatom(i4,5) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.25)*v[5]);
+      }
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+namespace LAMMPS_NS {
+template class DihedralTableKokkos<LMPDeviceType>;
+#ifdef LMP_KOKKOS_GPU
+template class DihedralTableKokkos<LMPHostType>;
+#endif
+}
+
diff --git a/src/KOKKOS/dihedral_table_kokkos.h b/src/KOKKOS/dihedral_table_kokkos.h
new file mode 100644
index 00000000000..bfef7000743
--- /dev/null
+++ b/src/KOKKOS/dihedral_table_kokkos.h
@@ -0,0 +1,115 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef DIHEDRAL_CLASS
+// clang-format off
+DihedralStyle(table/kk,DihedralTableKokkos<LMPDeviceType>);
+DihedralStyle(table/kk/device,DihedralTableKokkos<LMPDeviceType>);
+DihedralStyle(table/kk/host,DihedralTableKokkos<LMPHostType>);
+// clang-format on
+#else
+
+// clang-format off
+#ifndef LMP_DIHEDRAL_TABLE_KOKKOS_H
+#define LMP_DIHEDRAL_TABLE_KOKKOS_H
+
+#include "dihedral_table.h"
+#include "kokkos_type.h"
+
+namespace LAMMPS_NS {
+
+template<int NEWTON_BOND, int EVFLAG>
+struct TagDihedralTableCompute{};
+
+template<class DeviceType>
+class DihedralTableKokkos : public DihedralTable {
+ public:
+  typedef DeviceType device_type;
+  typedef ArrayTypes<DeviceType> AT;
+  typedef EV_FLOAT value_type;
+
+  DihedralTableKokkos(class LAMMPS *);
+  ~DihedralTableKokkos() override;
+  void compute(int, int) override;
+  void init_style() override;
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void uf_lookup_kk(const int &type, const KK_FLOAT &x, KK_FLOAT &u, KK_FLOAT &mdu) const;
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void minimum_image(KK_FLOAT &dx, KK_FLOAT &dy, KK_FLOAT &dz) const;
+
+  template<int NEWTON_BOND, int EVFLAG>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagDihedralTableCompute<NEWTON_BOND,EVFLAG>, const int&, EV_FLOAT&) const;
+
+  template<int NEWTON_BOND, int EVFLAG>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagDihedralTableCompute<NEWTON_BOND,EVFLAG>, const int&) const;
+
+  //template<int NEWTON_BOND>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void ev_tally(EV_FLOAT &ev, const int i1, const int i2, const int i3, const int i4,
+                          KK_FLOAT &edihedral, KK_FLOAT *f1, KK_FLOAT *f3, KK_FLOAT *f4,
+                          const KK_FLOAT &vb1x, const KK_FLOAT &vb1y, const KK_FLOAT &vb1z,
+                          const KK_FLOAT &vb2x, const KK_FLOAT &vb2y, const KK_FLOAT &vb2z,
+                          const KK_FLOAT &vb3x, const KK_FLOAT &vb3y, const KK_FLOAT &vb3z) const;
+
+  DAT::ttransform_kkacc_1d k_eatom;
+  DAT::ttransform_kkacc_1d_6 k_vatom;
+
+ protected:
+
+  class NeighborKokkos *neighborKK;
+  typename AT::t_kkfloat_1d_3_lr_randomread x;
+  typename AT::t_kkacc_1d_3 f;
+  typename AT::t_int_2d_lr dihedrallist;
+  typename AT::t_kkacc_1d d_eatom;
+  typename AT::t_kkacc_1d_6 d_vatom;
+
+  int nlocal,newton_bond;
+  int eflag,vflag;
+
+  // domain data for the device-side minimum_image
+
+  int triclinic;
+  int xperiodic,yperiodic,zperiodic;
+  KK_FLOAT xprd,yprd,zprd;
+  KK_FLOAT xprd_half,yprd_half,zprd_half;
+  KK_FLOAT xy,xz,yz;
+
+  // device copies of the tabulated data, indexed by table number.  the
+  // dihedral tables are cyclic, so no extra element is needed: the kernel
+  // wraps itable+1 back to 0 exactly as the CPU style does
+
+  DAT::tdual_int_1d k_tabindex, k_f_unspecified;
+  DAT::tdual_kkfloat_1d k_delta, k_invdelta, k_deltasq6;
+  DAT::tdual_kkfloat_2d k_e, k_de, k_f_tab, k_df, k_e2, k_f2;
+
+  typename AT::t_int_1d d_tabindex, d_f_unspecified;
+  typename AT::t_kkfloat_1d d_delta, d_invdelta, d_deltasq6;
+  typename AT::t_kkfloat_2d d_e, d_de, d_f_tab, d_df, d_e2, d_f2;
+
+  void setup_tables();
+};
+
+}
+
+#endif
+#endif
+
diff --git a/src/KOKKOS/domain_kokkos.cpp b/src/KOKKOS/domain_kokkos.cpp
index 1d8718c0694..efc3a3b04e1 100644
--- a/src/KOKKOS/domain_kokkos.cpp
+++ b/src/KOKKOS/domain_kokkos.cpp
@@ -332,6 +332,21 @@ struct DomainPBCFunctor {
   }
 };
 
+/* ----------------------------------------------------------------------
+   check whether atom->x still points to the Kokkos managed atom positions
+   Dump::write() temporarily replaces atom->x, atom->v, and atom->image by
+   plain host copies when "dump_modify pbc yes" is used.  The Kokkos versions
+   of pbc(), x2lamda(), and lamda2x() work on the Kokkos views instead of
+   atom->x and would thus alter the real atom data instead of those copies.
+   In that case the base class versions must be used on the host.
+------------------------------------------------------------------------- */
+
+int DomainKokkos::detached_atom_x() const
+{
+  if ((atom->nmax == 0) || (atom->x == nullptr)) return 0;
+  return atom->x[0] != atomKK->k_x.view_host().data();
+}
+
 /* ----------------------------------------------------------------------
    enforce PBC and modify box image flags for each atom
    called every reneighboring and by other commands that change atoms
@@ -345,6 +360,17 @@ struct DomainPBCFunctor {
 
 void DomainKokkos::pbc()
 {
+  // atom->x, atom->v, atom->image are temporary host copies (dump_modify pbc
+  // yes).  Apply PBC to those copies and leave the Kokkos views untouched.
+  // Only the group mask is synced here on purpose: the caller owns the three
+  // buffers it substituted and has already filled them, so syncing x, v or
+  // image would overwrite them with the Kokkos data they were copied from.
+
+  if (detached_atom_x()) {
+    atomKK->sync(Host,MASK_MASK);
+    Domain::pbc();
+    return;
+  }
 
   if (lmp->kokkos->exchange_comm_legacy) {
 
@@ -416,6 +442,17 @@ void DomainKokkos::pbc()
 
 void DomainKokkos::remap_all()
 {
+  // the kernel below does not carry the velocity correction that fix deform's
+  // "remap v" applies when an atom is wrapped, so leave that case to the host
+  // implementation rather than drop the correction
+
+  if (deform_vremap) {
+    atomKK->sync(Host,X_MASK | V_MASK | IMAGE_MASK | MASK_MASK);
+    Domain::remap_all();
+    atomKK->modified(Host,X_MASK | V_MASK | IMAGE_MASK);
+    return;
+  }
+
   atomKK->sync(Device,X_MASK | IMAGE_MASK);
 
   x = atomKK->k_x.view_device();
@@ -570,6 +607,11 @@ void DomainKokkos::operator()(TagDomain_image_flip, const int &i) const {
 
 void DomainKokkos::lamda2x(int n)
 {
+  if (detached_atom_x()) {
+    Domain::lamda2x(n);
+    return;
+  }
+
   atomKK->sync(Device,X_MASK);
   x = atomKK->k_x.view_device();
 
@@ -582,7 +624,13 @@ void DomainKokkos::lamda2x(int n)
 
 void DomainKokkos::lamda2x(int n, int groupbit_in)
 {
-  atomKK->sync(Device,X_MASK);
+  if (detached_atom_x()) {
+    atomKK->sync(Host,MASK_MASK);
+    Domain::lamda2x(n,groupbit_in);
+    return;
+  }
+
+  atomKK->sync(Device,X_MASK|MASK_MASK);
   x = atomKK->k_x.view_device();
   mask = atomKK->k_mask.view_device();
   groupbit = groupbit_in;
@@ -623,6 +671,11 @@ void DomainKokkos::operator()(TagDomain_lamda2x_group, const int &i) const {
 
 void DomainKokkos::x2lamda(int n)
 {
+  if (detached_atom_x()) {
+    Domain::x2lamda(n);
+    return;
+  }
+
   atomKK->sync(Device,X_MASK);
   x = atomKK->k_x.view_device();
 
@@ -635,7 +688,13 @@ void DomainKokkos::x2lamda(int n)
 
 void DomainKokkos::x2lamda(int n, int groupbit_in)
 {
-  atomKK->sync(Device,X_MASK);
+  if (detached_atom_x()) {
+    atomKK->sync(Host,MASK_MASK);
+    Domain::x2lamda(n,groupbit_in);
+    return;
+  }
+
+  atomKK->sync(Device,X_MASK|MASK_MASK);
   x = atomKK->k_x.view_device();
   mask = atomKK->k_mask.view_device();
   groupbit = groupbit_in;
diff --git a/src/KOKKOS/domain_kokkos.h b/src/KOKKOS/domain_kokkos.h
index e94e3f13122..acf66a6b841 100644
--- a/src/KOKKOS/domain_kokkos.h
+++ b/src/KOKKOS/domain_kokkos.h
@@ -34,8 +34,8 @@ class DomainKokkos : public Domain {
   ~DomainKokkos() override = default;
   void reset_box() override;
   void pbc() override;
-  void remap_all();
-  void image_flip(int, int, int);
+  void remap_all() override;
+  void image_flip(int, int, int) override;
   void x2lamda(int) override;
   void x2lamda(int,int) override;
   void lamda2x(int) override;
@@ -49,6 +49,8 @@ class DomainKokkos : public Domain {
 
   int closest_image(const int, int) const;
 
+  int detached_atom_x() const;
+
 // NOLINTNEXTLINE
   KOKKOS_INLINE_FUNCTION
   void operator()(TagDomain_remap_all, const int&) const;
diff --git a/src/KOKKOS/fftdata_kokkos.h b/src/KOKKOS/fftdata_kokkos.h
index b13cfa9d241..52ab440481a 100644
--- a/src/KOKKOS/fftdata_kokkos.h
+++ b/src/KOKKOS/fftdata_kokkos.h
@@ -115,7 +115,7 @@
 
 #if defined(FFT_KOKKOS_MKL_GPU)
   #include "CL/sycl.hpp"
-  #include "oneapi/mkl/dfti.hpp"
+  #include "oneapi/mkl/dft.hpp"
   #include "mkl.h"
   #if defined(FFT_SINGLE)
     typedef std::complex<float> FFT_KOKKOS_DATA;
@@ -125,7 +125,7 @@
     #define FFT_KOKKOS_MKL_PREC DFTI_DOUBLE
   #endif
 #elif defined(FFT_KOKKOS_MKL)
-  #include "mkl_dfti.h"
+  #include "mkl_dft.h"
   #if defined(FFT_SINGLE)
     typedef float _Complex FFT_KOKKOS_DATA;
     #define FFT_KOKKOS_MKL_PREC DFTI_SINGLE
diff --git a/src/KOKKOS/fix_addforce_kokkos.cpp b/src/KOKKOS/fix_addforce_kokkos.cpp
index 101c039be6d..4b81937e89c 100644
--- a/src/KOKKOS/fix_addforce_kokkos.cpp
+++ b/src/KOKKOS/fix_addforce_kokkos.cpp
@@ -74,6 +74,8 @@ void FixAddForceKokkos<DeviceType>::init()
 template<class DeviceType>
 void FixAddForceKokkos<DeviceType>::post_force(int vflag)
 {
+  if (update->ntimestep % nevery) return;
+
   atomKK->sync(execution_space, X_MASK | F_MASK | IMAGE_MASK | MASK_MASK);
 
   x = atomKK->k_x.view<DeviceType>();
@@ -84,24 +86,27 @@ void FixAddForceKokkos<DeviceType>::post_force(int vflag)
 
   // virial setup
 
-  v_init(vflag);
+  // the per-atom virial is accumulated into a dual view, so the plain
+  // base-class vatom array must not be allocated here (alloc = 0)
+
+  v_init(vflag,0);
 
-  // reallocate per-atom arrays if necessary
+  // reallocate the per-atom virial dual view if necessary
 
   if (vflag_atom) {
     memoryKK->destroy_kokkos(k_vatom,vatom);
-    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,"efield:vatom");
+    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,"addforce:vatom");
     d_vatom = k_vatom.template view<DeviceType>();
   }
 
   // update region if necessary
 
   if (region) {
-    if (!(utils::strmatch(region->style, "^block") || utils::strmatch(region->style, "^sphere")))
-      error->all(FLERR,"Cannot (yet) use {}-style region with fix addforce/kk",region->style);
+    KokkosBase* regionKKBase = dynamic_cast<KokkosBase*>(region);
+    if (!regionKKBase)
+      error->all(FLERR,"Cannot use fix addforce/kk with region style {} that has no KOKKOS support",region->style);
     region->prematch();
     DAT::tdual_int_1d k_match = DAT::tdual_int_1d("addforce:k_match",nlocal);
-    KokkosBase* regionKKBase = dynamic_cast<KokkosBase*>(region);
     regionKKBase->match_all_kokkos(groupbit,k_match);
     k_match.template sync<DeviceType>();
     d_match = k_match.template view<DeviceType>();
@@ -109,7 +114,7 @@ void FixAddForceKokkos<DeviceType>::post_force(int vflag)
 
   // reallocate sforce array if necessary
 
-  if (varflag == ATOM && atom->nmax > maxatom) {
+  if (((varflag == ATOM) || (estyle == ATOM)) && atom->nmax > maxatom) {
     maxatom = atom->nmax;
     memoryKK->destroy_kokkos(k_sforce,sforce);
     memoryKK->create_kokkos(k_sforce,sforce,maxatom,4,"addforce:sforce");
@@ -150,8 +155,10 @@ void FixAddForceKokkos<DeviceType>::post_force(int vflag)
     // atom-style variables are evaluated on the host, so the result has to be
     // copied to the device for the kernel below.  this is a real copy, not a
     // stale flag: it can only go away if variables are evaluated on the device.
+    // an atom-style energy variable writes into sforce[i][3], so it needs the
+    // copy as well
 
-    if (varflag == ATOM) {
+    if ((varflag == ATOM) || (estyle == ATOM)) {
       k_sforce.modify_host();
       k_sforce.sync<DeviceType>();
     }
@@ -206,6 +213,17 @@ void FixAddForceKokkos<DeviceType>::operator()(TagFixAddForceConstant, const int
     if (xstyle) f(i,0) += static_cast<KK_ACC_FLOAT>(xvalue_kk);
     if (ystyle) f(i,1) += static_cast<KK_ACC_FLOAT>(yvalue_kk);
     if (zstyle) f(i,2) += static_cast<KK_ACC_FLOAT>(zvalue_kk);
+
+    if (evflag) {
+      KK_FLOAT v[6];
+      v[0] = static_cast<KK_FLOAT>(xvalue * unwrapKK[0]);
+      v[1] = static_cast<KK_FLOAT>(yvalue * unwrapKK[1]);
+      v[2] = static_cast<KK_FLOAT>(zvalue * unwrapKK[2]);
+      v[3] = static_cast<KK_FLOAT>(xvalue * unwrapKK[1]);
+      v[4] = static_cast<KK_FLOAT>(xvalue * unwrapKK[2]);
+      v[5] = static_cast<KK_FLOAT>(yvalue * unwrapKK[2]);
+      v_tally(result,i,v);
+    }
   }
 }
 
@@ -225,15 +243,19 @@ void FixAddForceKokkos<DeviceType>::operator()(TagFixAddForceNonConstant, const
     x_i[2] = static_cast<double>(x(i,2));
     auto unwrapKK = DomainKokkos::unmap(prd,h,triclinic,x_i,image(i));
 
+    // an atom-style variable supplies the value per atom, any other style
+    // (constant or equal-style variable) the same value for all of them
+
+    const double xv = (xstyle == ATOM) ? static_cast<double>(d_sforce(i,0)) : xvalue;
+    const double yv = (ystyle == ATOM) ? static_cast<double>(d_sforce(i,1)) : yvalue;
+    const double zv = (zstyle == ATOM) ? static_cast<double>(d_sforce(i,2)) : zvalue;
+
     if (estyle == ATOM) {
       result[0] += static_cast<double>(d_sforce(i,3));
     } else {
-      if (xstyle == EQUAL) result[0] -= xvalue * unwrapKK[0];
-      if (ystyle == EQUAL) result[0] -= yvalue * unwrapKK[1];
-      if (zstyle == EQUAL) result[0] -= zvalue * unwrapKK[2];
-      if (xstyle == ATOM) result[0] -= static_cast<double>(d_sforce(i,0)) * unwrapKK[0];
-      if (ystyle == ATOM) result[0] -= static_cast<double>(d_sforce(i,1)) * unwrapKK[1];
-      if (zstyle == ATOM) result[0] -= static_cast<double>(d_sforce(i,2)) * unwrapKK[2];
+      if (xstyle) result[0] -= xv * unwrapKK[0];
+      if (ystyle) result[0] -= yv * unwrapKK[1];
+      if (zstyle) result[0] -= zv * unwrapKK[2];
     }
     result[1] += static_cast<double>(f(i,0));
     result[2] += static_cast<double>(f(i,1));
@@ -244,6 +266,17 @@ void FixAddForceKokkos<DeviceType>::operator()(TagFixAddForceNonConstant, const
     else if (ystyle) f(i,1) += static_cast<KK_ACC_FLOAT>(yvalue_kk);
     if (zstyle == ATOM) f(i,2) += static_cast<KK_ACC_FLOAT>(d_sforce(i,2));
     else if (zstyle) f(i,2) += static_cast<KK_ACC_FLOAT>(zvalue_kk);
+
+    if (evflag) {
+      KK_FLOAT v[6];
+      v[0] = xstyle ? static_cast<KK_FLOAT>(xv * unwrapKK[0]) : static_cast<KK_FLOAT>(0.0);
+      v[1] = ystyle ? static_cast<KK_FLOAT>(yv * unwrapKK[1]) : static_cast<KK_FLOAT>(0.0);
+      v[2] = zstyle ? static_cast<KK_FLOAT>(zv * unwrapKK[2]) : static_cast<KK_FLOAT>(0.0);
+      v[3] = xstyle ? static_cast<KK_FLOAT>(xv * unwrapKK[1]) : static_cast<KK_FLOAT>(0.0);
+      v[4] = xstyle ? static_cast<KK_FLOAT>(xv * unwrapKK[2]) : static_cast<KK_FLOAT>(0.0);
+      v[5] = ystyle ? static_cast<KK_FLOAT>(yv * unwrapKK[2]) : static_cast<KK_FLOAT>(0.0);
+      v_tally(result,i,v);
+    }
   }
 }
 
diff --git a/src/KOKKOS/fix_addtorque_atom_kokkos.cpp b/src/KOKKOS/fix_addtorque_atom_kokkos.cpp
new file mode 100644
index 00000000000..b54d2c2f950
--- /dev/null
+++ b/src/KOKKOS/fix_addtorque_atom_kokkos.cpp
@@ -0,0 +1,210 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "fix_addtorque_atom_kokkos.h"
+
+#include "atom_kokkos.h"
+#include "atom_masks.h"
+#include "error.h"
+#include "input.h"
+#include "kokkos_base.h"
+#include "memory_kokkos.h"
+#include "modify.h"
+#include "region.h"
+#include "update.h"
+#include "variable.h"
+
+using namespace LAMMPS_NS;
+
+enum { NONE, CONSTANT, EQUAL, ATOM };
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+FixAddTorqueAtomKokkos<DeviceType>::FixAddTorqueAtomKokkos(LAMMPS *lmp, int narg, char **arg) :
+  FixAddTorqueAtom(lmp, narg, arg)
+{
+  kokkosable = 1;
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = TORQUE_MASK | MASK_MASK;
+  datamask_modify = TORQUE_MASK;
+
+  // the base class allocated a plain storque array; release it here so that the
+  // dual view created in post_force() takes over without orphaning it
+
+  memory->destroy(storque);
+  storque = nullptr;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+FixAddTorqueAtomKokkos<DeviceType>::~FixAddTorqueAtomKokkos()
+{
+  if (copymode) return;
+  memoryKK->destroy_kokkos(k_storque,storque);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void FixAddTorqueAtomKokkos<DeviceType>::init()
+{
+  FixAddTorqueAtom::init();
+
+  if (utils::strmatch(update->integrate_style,"^respa"))
+    error->all(FLERR,"Cannot (yet) use respa with fix addtorque/atom/kk");
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void FixAddTorqueAtomKokkos<DeviceType>::post_force(int /*vflag*/)
+{
+  if (update->ntimestep % nevery) return;
+
+  atomKK->sync(execution_space,datamask_read);
+
+  d_torque = atomKK->k_torque.view<DeviceType>();
+  d_mask = atomKK->k_mask.view<DeviceType>();
+
+  const int nlocal = atom->nlocal;
+
+  // update region if necessary
+
+  if (region) {
+    auto *regionKKBase = dynamic_cast<KokkosBase *>(region);
+    if (!regionKKBase)
+      error->all(FLERR,"Cannot (yet) use {}-style region with fix addtorque/atom/kk",
+                 region->style);
+    region->prematch();
+    DAT::tdual_int_1d k_match = DAT::tdual_int_1d("addtorque/atom:k_match",nlocal);
+    regionKKBase->match_all_kokkos(groupbit,k_match);
+    k_match.template sync<DeviceType>();
+    d_match = k_match.template view<DeviceType>();
+  }
+
+  // reallocate storque array if necessary
+
+  if (varflag == ATOM && atom->nmax > maxatom) {
+    maxatom = atom->nmax;
+    memoryKK->destroy_kokkos(k_storque,storque);
+    memoryKK->create_kokkos(k_storque,storque,maxatom,3,"addtorque/atom:storque");
+    d_storque = k_storque.view<DeviceType>();
+  }
+
+  double_3 toriginal_kk;
+  torque_flag = 0;
+
+  if (varflag == CONSTANT) {
+    copymode = 1;
+    Kokkos::parallel_reduce(
+      Kokkos::RangePolicy<DeviceType,TagFixAddTorqueAtomConstant>(0,nlocal),*this,toriginal_kk);
+    copymode = 0;
+
+  // variable torques, wrap with clear/add
+
+  } else {
+
+    modify->clearstep_compute();
+
+    if (xstyle == EQUAL) xvalue = input->variable->compute_equal(xvar);
+    else if (xstyle == ATOM)
+      input->variable->compute_atom(xvar,igroup,&storque[0][0],3,0);
+    if (ystyle == EQUAL) yvalue = input->variable->compute_equal(yvar);
+    else if (ystyle == ATOM)
+      input->variable->compute_atom(yvar,igroup,&storque[0][1],3,0);
+    if (zstyle == EQUAL) zvalue = input->variable->compute_equal(zvar);
+    else if (zstyle == ATOM)
+      input->variable->compute_atom(zvar,igroup,&storque[0][2],3,0);
+
+    modify->addstep_compute(update->ntimestep + 1);
+
+    // atom-style variables are evaluated on the host, so the result has to be
+    // copied to the device for the kernel below
+
+    if (varflag == ATOM) {
+      k_storque.modify_host();
+      k_storque.sync<DeviceType>();
+    }
+
+    copymode = 1;
+    Kokkos::parallel_reduce(
+      Kokkos::RangePolicy<DeviceType,TagFixAddTorqueAtomNonConstant>(0,nlocal),*this,toriginal_kk);
+    copymode = 0;
+  }
+
+  atomKK->modified(execution_space,datamask_modify);
+
+  toriginal[0] = toriginal_kk.d0;
+  toriginal[1] = toriginal_kk.d1;
+  toriginal[2] = toriginal_kk.d2;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void FixAddTorqueAtomKokkos<DeviceType>::operator()(TagFixAddTorqueAtomConstant, const int &i,
+                                                    double_3 &toriginal_kk) const
+{
+  const KK_FLOAT xvalue_kk = static_cast<KK_FLOAT>(xvalue);
+  const KK_FLOAT yvalue_kk = static_cast<KK_FLOAT>(yvalue);
+  const KK_FLOAT zvalue_kk = static_cast<KK_FLOAT>(zvalue);
+  if (d_mask[i] & groupbit) {
+    if (region && !d_match[i]) return;
+    toriginal_kk.d0 += static_cast<double>(d_torque(i,0));
+    toriginal_kk.d1 += static_cast<double>(d_torque(i,1));
+    toriginal_kk.d2 += static_cast<double>(d_torque(i,2));
+    d_torque(i,0) += static_cast<KK_ACC_FLOAT>(xvalue_kk);
+    d_torque(i,1) += static_cast<KK_ACC_FLOAT>(yvalue_kk);
+    d_torque(i,2) += static_cast<KK_ACC_FLOAT>(zvalue_kk);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void FixAddTorqueAtomKokkos<DeviceType>::operator()(TagFixAddTorqueAtomNonConstant, const int &i,
+                                                    double_3 &toriginal_kk) const
+{
+  const KK_FLOAT xvalue_kk = static_cast<KK_FLOAT>(xvalue);
+  const KK_FLOAT yvalue_kk = static_cast<KK_FLOAT>(yvalue);
+  const KK_FLOAT zvalue_kk = static_cast<KK_FLOAT>(zvalue);
+  if (d_mask[i] & groupbit) {
+    if (region && !d_match[i]) return;
+    toriginal_kk.d0 += static_cast<double>(d_torque(i,0));
+    toriginal_kk.d1 += static_cast<double>(d_torque(i,1));
+    toriginal_kk.d2 += static_cast<double>(d_torque(i,2));
+    const KK_FLOAT xadd = (xstyle == ATOM) ? d_storque(i,0) : xvalue_kk;
+    const KK_FLOAT yadd = (ystyle == ATOM) ? d_storque(i,1) : yvalue_kk;
+    const KK_FLOAT zadd = (zstyle == ATOM) ? d_storque(i,2) : zvalue_kk;
+    if (xstyle) d_torque(i,0) += static_cast<KK_ACC_FLOAT>(xadd);
+    if (ystyle) d_torque(i,1) += static_cast<KK_ACC_FLOAT>(yadd);
+    if (zstyle) d_torque(i,2) += static_cast<KK_ACC_FLOAT>(zadd);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+namespace LAMMPS_NS {
+template class FixAddTorqueAtomKokkos<LMPDeviceType>;
+#ifdef LMP_KOKKOS_GPU
+template class FixAddTorqueAtomKokkos<LMPHostType>;
+#endif
+}
diff --git a/src/KOKKOS/fix_addtorque_atom_kokkos.h b/src/KOKKOS/fix_addtorque_atom_kokkos.h
new file mode 100644
index 00000000000..455bbaa904c
--- /dev/null
+++ b/src/KOKKOS/fix_addtorque_atom_kokkos.h
@@ -0,0 +1,68 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef FIX_CLASS
+// clang-format off
+FixStyle(addtorque/atom/kk,FixAddTorqueAtomKokkos<LMPDeviceType>);
+FixStyle(addtorque/atom/kk/device,FixAddTorqueAtomKokkos<LMPDeviceType>);
+FixStyle(addtorque/atom/kk/host,FixAddTorqueAtomKokkos<LMPHostType>);
+// clang-format on
+#else
+
+// clang-format off
+#ifndef LMP_FIX_ADDTORQUE_ATOM_KOKKOS_H
+#define LMP_FIX_ADDTORQUE_ATOM_KOKKOS_H
+
+#include "fix_addtorque_atom.h"
+
+#include "fix_setforce_kokkos.h"    // for double_3
+#include "kokkos_type.h"
+
+namespace LAMMPS_NS {
+
+struct TagFixAddTorqueAtomConstant{};
+struct TagFixAddTorqueAtomNonConstant{};
+
+template<class DeviceType>
+class FixAddTorqueAtomKokkos : public FixAddTorqueAtom {
+ public:
+  typedef DeviceType device_type;
+  typedef ArrayTypes<DeviceType> AT;
+  typedef double_3 value_type;
+
+  FixAddTorqueAtomKokkos(class LAMMPS *, int, char **);
+  ~FixAddTorqueAtomKokkos() override;
+  void init() override;
+  void post_force(int) override;
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagFixAddTorqueAtomConstant, const int&, double_3&) const;
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagFixAddTorqueAtomNonConstant, const int&, double_3&) const;
+
+ private:
+  DAT::ttransform_kkfloat_2d k_storque;
+  typename AT::t_kkfloat_2d_randomread d_storque;
+  typename AT::t_int_1d d_match;
+
+  typename AT::t_kkacc_1d_3 d_torque;
+  typename AT::t_int_1d_randomread d_mask;
+};
+
+}
+
+#endif
+#endif
diff --git a/src/KOKKOS/fix_addtorque_group_kokkos.cpp b/src/KOKKOS/fix_addtorque_group_kokkos.cpp
new file mode 100644
index 00000000000..321fe607d8a
--- /dev/null
+++ b/src/KOKKOS/fix_addtorque_group_kokkos.cpp
@@ -0,0 +1,312 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "fix_addtorque_group_kokkos.h"
+
+#include "atom_kokkos.h"
+#include "atom_masks.h"
+#include "domain_kokkos.h"
+#include "error.h"
+#include "force.h"
+#include "group.h"
+#include "input.h"
+#include "modify.h"
+#include "update.h"
+#include "variable.h"
+
+#include <cmath>
+
+using namespace LAMMPS_NS;
+using namespace FixConst;
+
+enum{NONE,CONSTANT,EQUAL,ATOM};
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+FixAddTorqueGroupKokkos<DeviceType>::FixAddTorqueGroupKokkos(LAMMPS *lmp, int narg, char **arg) :
+  FixAddTorqueGroup(lmp, narg, arg)
+{
+  kokkosable = 1;
+  atomKK = (AtomKokkos *) atom;
+  groupKK = (GroupKokkos *) group;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = EMPTY_MASK;
+  datamask_modify = EMPTY_MASK;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+FixAddTorqueGroupKokkos<DeviceType>::~FixAddTorqueGroupKokkos()
+{
+  if (copymode) return;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void FixAddTorqueGroupKokkos<DeviceType>::init()
+{
+  FixAddTorqueGroup::init();
+
+  if (utils::strmatch(update->integrate_style,"^respa"))
+    error->all(FLERR, Error::NOLASTLINE, "Cannot (yet) use respa with fix addtorque/group/kk");
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void FixAddTorqueGroupKokkos<DeviceType>::post_force(int /*vflag*/)
+{
+  foriginal[0] = foriginal[1] = foriginal[2] = foriginal[3] = 0.0;
+  force_flag = 0;
+
+  // evaluate variables on host if needed
+
+  if (varflag == EQUAL) {
+    atomKK->sync(Host, ALL_MASK);
+    modify->clearstep_compute();
+    if (xstyle == EQUAL) xvalue = input->variable->compute_equal(xvar);
+    if (ystyle == EQUAL) yvalue = input->variable->compute_equal(yvar);
+    if (zstyle == EQUAL) zvalue = input->variable->compute_equal(zvar);
+    modify->addstep_compute(update->ntimestep + 1);
+  }
+
+  // group properties (xcm, inertia, angmom) are reduced on the device by the
+  // GroupKokkos helpers, which sync the arrays they read themselves.  omega()
+  // is scalar linear algebra on the reduced quantities and has no per-atom part
+
+  atom->check_mass(FLERR);
+  const double masstotal = groupKK->mass_kk<DeviceType>(igroup);
+  double xcm[3], inertia[3][3], angmom[3], omega[3];
+  double tlocal[3], itorque[3], tcm[3], domegadt[3];
+
+  groupKK->xcm_kk<DeviceType>(igroup, masstotal, xcm);
+  groupKK->inertia_kk<DeviceType>(igroup, xcm, inertia);
+  groupKK->angmom_kk<DeviceType>(igroup, xcm, angmom);
+  group->omega(angmom, inertia, omega);
+
+  const int nlocal = atom->nlocal;
+  const double mvv2e = force->mvv2e;
+
+  // store scalars read by the kernels below
+
+  for (int d = 0; d < 3; d++) {
+    l_xcm[d] = xcm[d];
+    l_omega[d] = omega[d];
+  }
+  l_mvv2e = mvv2e;
+
+  prd = Few<double,3>(domain->prd);
+  h = Few<double,6>(domain->h);
+  triclinic = domain->triclinic;
+
+  atomKK->sync(execution_space, X_MASK | F_MASK | IMAGE_MASK | MASK_MASK | TYPE_MASK | RMASS_MASK);
+
+  x = atomKK->k_x.view<DeviceType>();
+  f = atomKK->k_f.view<DeviceType>();
+  image = atomKK->k_image.view<DeviceType>();
+  mask = atomKK->k_mask.view<DeviceType>();
+  const int use_rmass = (atom->rmass != nullptr);
+  if (use_rmass) {
+    rmass = atomKK->k_rmass.view<DeviceType>();
+  } else {
+    atomKK->k_mass.sync<DeviceType>();
+    mass = atomKK->k_mass.view<DeviceType>();
+    type = atomKK->k_type.view<DeviceType>();
+  }
+
+  // torque the group's own rotation already exerts, reduced on the device
+
+  tlocal[0] = tlocal[1] = tlocal[2] = 0.0;
+
+  copymode = 1;
+  if (use_rmass)
+    Kokkos::parallel_reduce(
+      Kokkos::RangePolicy<DeviceType,TagFixAddTorqueGroupItorqueRmass>(0,nlocal), *this,
+      tlocal[0], tlocal[1], tlocal[2]);
+  else
+    Kokkos::parallel_reduce(
+      Kokkos::RangePolicy<DeviceType,TagFixAddTorqueGroupItorqueMass>(0,nlocal), *this,
+      tlocal[0], tlocal[1], tlocal[2]);
+  copymode = 0;
+
+  MPI_Allreduce(tlocal, itorque, 3, MPI_DOUBLE, MPI_SUM, world);
+
+  tcm[0] = xvalue - mvv2e*itorque[0];
+  tcm[1] = yvalue - mvv2e*itorque[1];
+  tcm[2] = zvalue - mvv2e*itorque[2];
+  group->omega(tcm, inertia, domegadt);
+
+  for (int d = 0; d < 3; d++) l_domegadt[d] = domegadt[d];
+
+  // apply forces on device
+
+  double result[4] = {0.0, 0.0, 0.0, 0.0};
+
+  copymode = 1;
+  if (use_rmass)
+    Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType,TagFixAddTorqueGroupRmass>(0,nlocal),
+                            *this, result);
+  else
+    Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType,TagFixAddTorqueGroupMass>(0,nlocal),
+                            *this, result);
+  copymode = 0;
+
+  atomKK->modified(execution_space, F_MASK);
+
+  foriginal[0] = result[0];
+  foriginal[1] = result[1];
+  foriginal[2] = result[2];
+  foriginal[3] = result[3];
+}
+
+/* ---------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   torque the group's own rotation already exerts about its centre of mass
+   (mirrors the tlocal loop of FixAddTorqueGroup::post_force)
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void FixAddTorqueGroupKokkos<DeviceType>::operator()(TagFixAddTorqueGroupItorqueMass,
+                                                     const int &i,
+                                                     double &t0, double &t1, double &t2) const
+{
+  if (mask[i] & groupbit) {
+    Few<double,3> x_i;
+    x_i[0] = static_cast<double>(x(i,0));
+    x_i[1] = static_cast<double>(x(i,1));
+    x_i[2] = static_cast<double>(x(i,2));
+    auto unwrap = DomainKokkos::unmap(prd,h,triclinic,x_i,image(i));
+    const double dx = unwrap[0] - l_xcm[0];
+    const double dy = unwrap[1] - l_xcm[1];
+    const double dz = unwrap[2] - l_xcm[2];
+    const double massone = static_cast<double>(mass[type[i]]);
+    const double omegadotr = l_omega[0]*dx + l_omega[1]*dy + l_omega[2]*dz;
+    t0 += massone * omegadotr * (dy*l_omega[2] - dz*l_omega[1]);
+    t1 += massone * omegadotr * (dz*l_omega[0] - dx*l_omega[2]);
+    t2 += massone * omegadotr * (dx*l_omega[1] - dy*l_omega[0]);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void FixAddTorqueGroupKokkos<DeviceType>::operator()(TagFixAddTorqueGroupItorqueRmass,
+                                                     const int &i,
+                                                     double &t0, double &t1, double &t2) const
+{
+  if (mask[i] & groupbit) {
+    Few<double,3> x_i;
+    x_i[0] = static_cast<double>(x(i,0));
+    x_i[1] = static_cast<double>(x(i,1));
+    x_i[2] = static_cast<double>(x(i,2));
+    auto unwrap = DomainKokkos::unmap(prd,h,triclinic,x_i,image(i));
+    const double dx = unwrap[0] - l_xcm[0];
+    const double dy = unwrap[1] - l_xcm[1];
+    const double dz = unwrap[2] - l_xcm[2];
+    const double massone = static_cast<double>(rmass[i]);
+    const double omegadotr = l_omega[0]*dx + l_omega[1]*dy + l_omega[2]*dz;
+    t0 += massone * omegadotr * (dy*l_omega[2] - dz*l_omega[1]);
+    t1 += massone * omegadotr * (dz*l_omega[0] - dx*l_omega[2]);
+    t2 += massone * omegadotr * (dx*l_omega[1] - dy*l_omega[0]);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void FixAddTorqueGroupKokkos<DeviceType>::operator()(TagFixAddTorqueGroupMass,
+                                                     const int &i,
+                                                     value_type result) const
+{
+  if (mask[i] & groupbit) {
+    Few<double,3> x_i;
+    x_i[0] = static_cast<double>(x(i,0));
+    x_i[1] = static_cast<double>(x(i,1));
+    x_i[2] = static_cast<double>(x(i,2));
+    auto unwrap = DomainKokkos::unmap(prd,h,triclinic,x_i,image(i));
+    double dx = unwrap[0] - l_xcm[0];
+    double dy = unwrap[1] - l_xcm[1];
+    double dz = unwrap[2] - l_xcm[2];
+    double vx = l_mvv2e*(dz*l_omega[1]-dy*l_omega[2]);
+    double vy = l_mvv2e*(dx*l_omega[2]-dz*l_omega[0]);
+    double vz = l_mvv2e*(dy*l_omega[0]-dx*l_omega[1]);
+    const double massone = static_cast<double>(mass[type[i]]);
+    double fx = massone * (dz*l_domegadt[1]-dy*l_domegadt[2] + vz*l_omega[1]-vy*l_omega[2]);
+    double fy = massone * (dx*l_domegadt[2]-dz*l_domegadt[0] + vx*l_omega[2]-vz*l_omega[0]);
+    double fz = massone * (dy*l_domegadt[0]-dx*l_domegadt[1] + vy*l_omega[0]-vx*l_omega[1]);
+    result[0] -= fx*static_cast<double>(x(i,0)) + fy*static_cast<double>(x(i,1))
+      + fz*static_cast<double>(x(i,2));
+    result[1] += dy*static_cast<double>(f(i,2)) - dz*static_cast<double>(f(i,1));
+    result[2] += dz*static_cast<double>(f(i,0)) - dx*static_cast<double>(f(i,2));
+    result[3] += dx*static_cast<double>(f(i,1)) - dy*static_cast<double>(f(i,0));
+    f(i,0) += static_cast<KK_ACC_FLOAT>(fx);
+    f(i,1) += static_cast<KK_ACC_FLOAT>(fy);
+    f(i,2) += static_cast<KK_ACC_FLOAT>(fz);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void FixAddTorqueGroupKokkos<DeviceType>::operator()(TagFixAddTorqueGroupRmass,
+                                                     const int &i,
+                                                     value_type result) const
+{
+  if (mask[i] & groupbit) {
+    Few<double,3> x_i;
+    x_i[0] = static_cast<double>(x(i,0));
+    x_i[1] = static_cast<double>(x(i,1));
+    x_i[2] = static_cast<double>(x(i,2));
+    auto unwrap = DomainKokkos::unmap(prd,h,triclinic,x_i,image(i));
+    double dx = unwrap[0] - l_xcm[0];
+    double dy = unwrap[1] - l_xcm[1];
+    double dz = unwrap[2] - l_xcm[2];
+    double vx = l_mvv2e*(dz*l_omega[1]-dy*l_omega[2]);
+    double vy = l_mvv2e*(dx*l_omega[2]-dz*l_omega[0]);
+    double vz = l_mvv2e*(dy*l_omega[0]-dx*l_omega[1]);
+    const double massone = static_cast<double>(rmass[i]);
+    double fx = massone * (dz*l_domegadt[1]-dy*l_domegadt[2] + vz*l_omega[1]-vy*l_omega[2]);
+    double fy = massone * (dx*l_domegadt[2]-dz*l_domegadt[0] + vx*l_omega[2]-vz*l_omega[0]);
+    double fz = massone * (dy*l_domegadt[0]-dx*l_domegadt[1] + vy*l_omega[0]-vx*l_omega[1]);
+    result[0] -= fx*static_cast<double>(x(i,0)) + fy*static_cast<double>(x(i,1))
+      + fz*static_cast<double>(x(i,2));
+    result[1] += dy*static_cast<double>(f(i,2)) - dz*static_cast<double>(f(i,1));
+    result[2] += dz*static_cast<double>(f(i,0)) - dx*static_cast<double>(f(i,2));
+    result[3] += dx*static_cast<double>(f(i,1)) - dy*static_cast<double>(f(i,0));
+    f(i,0) += static_cast<KK_ACC_FLOAT>(fx);
+    f(i,1) += static_cast<KK_ACC_FLOAT>(fy);
+    f(i,2) += static_cast<KK_ACC_FLOAT>(fz);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+namespace LAMMPS_NS {
+template class FixAddTorqueGroupKokkos<LMPDeviceType>;
+#ifdef LMP_KOKKOS_GPU
+template class FixAddTorqueGroupKokkos<LMPHostType>;
+#endif
+}
diff --git a/src/KOKKOS/fix_addtorque_group_kokkos.h b/src/KOKKOS/fix_addtorque_group_kokkos.h
new file mode 100644
index 00000000000..727f61e5e73
--- /dev/null
+++ b/src/KOKKOS/fix_addtorque_group_kokkos.h
@@ -0,0 +1,92 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef FIX_CLASS
+// clang-format off
+FixStyle(addtorque/group/kk,FixAddTorqueGroupKokkos<LMPDeviceType>);
+FixStyle(addtorque/group/kk/device,FixAddTorqueGroupKokkos<LMPDeviceType>);
+FixStyle(addtorque/group/kk/host,FixAddTorqueGroupKokkos<LMPHostType>);
+// clang-format on
+#else
+
+// clang-format off
+#ifndef LMP_FIX_ADDTORQUE_GROUP_KOKKOS_H
+#define LMP_FIX_ADDTORQUE_GROUP_KOKKOS_H
+
+#include "fix_addtorque_group.h"
+#include "group_kokkos.h"
+#include "kokkos_few.h"
+#include "kokkos_type.h"
+
+namespace LAMMPS_NS {
+
+struct TagFixAddTorqueGroupItorqueMass{};
+struct TagFixAddTorqueGroupItorqueRmass{};
+struct TagFixAddTorqueGroupMass{};
+struct TagFixAddTorqueGroupRmass{};
+
+template<class DeviceType>
+class FixAddTorqueGroupKokkos : public FixAddTorqueGroup {
+ public:
+  typedef DeviceType device_type;
+  typedef ArrayTypes<DeviceType> AT;
+  typedef double value_type[];
+  const int value_count = 4;
+
+  FixAddTorqueGroupKokkos(class LAMMPS *, int, char **);
+  ~FixAddTorqueGroupKokkos() override;
+  void init() override;
+  void post_force(int) override;
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagFixAddTorqueGroupItorqueMass, const int &, double &, double &, double &) const;
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagFixAddTorqueGroupItorqueRmass, const int &, double &, double &, double &) const;
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagFixAddTorqueGroupMass, const int &, value_type) const;
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagFixAddTorqueGroupRmass, const int &, value_type) const;
+
+ private:
+  GroupKokkos *groupKK;
+
+  typename AT::t_kkfloat_1d_3_lr_randomread x;
+  typename AT::t_kkacc_1d_3 f;
+  typename AT::t_imageint_1d_randomread image;
+  typename AT::t_int_1d_randomread mask;
+  typename AT::t_int_1d_randomread type;
+  typename AT::t_kkfloat_1d_randomread rmass;
+  typename AT::t_kkfloat_1d_randomread mass;
+
+  Few<double,3> prd;
+  Few<double,6> h;
+  int triclinic;
+
+  // set before each kernel launch
+  double l_xcm[3];
+  double l_omega[3];
+  double l_domegadt[3];
+  double l_mvv2e;
+};
+
+}    // namespace LAMMPS_NS
+
+#endif
+#endif
diff --git a/src/KOKKOS/fix_aveforce_kokkos.cpp b/src/KOKKOS/fix_aveforce_kokkos.cpp
index 035a4bfd72d..2c4b34930eb 100644
--- a/src/KOKKOS/fix_aveforce_kokkos.cpp
+++ b/src/KOKKOS/fix_aveforce_kokkos.cpp
@@ -69,11 +69,11 @@ void FixAveForceKokkos<DeviceType>::post_force(int /*vflag*/)
   // update region if necessary
 
   if (region) {
-    if (!(utils::strmatch(region->style, "^block") || utils::strmatch(region->style, "^sphere")))
-      error->all(FLERR, "Cannot (yet) use {}-style region with fix aveforce/kk", region->style);
+    KokkosBase *regionKKBase = dynamic_cast<KokkosBase *>(region);
+    if (!regionKKBase)
+      error->all(FLERR, "Cannot use fix aveforce/kk with region style {} that has no KOKKOS support", region->style);
     region->prematch();
     DAT::tdual_int_1d k_match = DAT::tdual_int_1d("aveforce:k_match", atom->nlocal);
-    KokkosBase *regionKKBase = dynamic_cast<KokkosBase *>(region);
     regionKKBase->match_all_kokkos(groupbit, k_match);
     k_match.template sync<DeviceType>();
     d_match = k_match.template view<DeviceType>();
diff --git a/src/KOKKOS/fix_baoab_kokkos.cpp b/src/KOKKOS/fix_baoab_kokkos.cpp
new file mode 100644
index 00000000000..219a298e1f8
--- /dev/null
+++ b/src/KOKKOS/fix_baoab_kokkos.cpp
@@ -0,0 +1,295 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "fix_baoab_kokkos.h"
+
+#include "atom_kokkos.h"
+#include "atom_masks.h"
+#include "comm.h"
+#include "error.h"
+#include "force.h"
+#include "random_mars.h"
+#include "update.h"
+
+#include <cmath>
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+FixBAOABKokkos<DeviceType>::FixBAOABKokkos(LAMMPS *lmp, int narg, char **arg) :
+  FixBAOAB(lmp, narg, arg),
+#ifndef LMP_KOKKOS_DEBUG_RNG
+  rand_pool(seed + comm->me)
+#else
+  rand_pool(seed + comm->me, lmp)
+#endif
+{
+  kokkosable = 1;
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = X_MASK | V_MASK | F_MASK | MASK_MASK | TYPE_MASK | RMASS_MASK;
+  datamask_modify = X_MASK | V_MASK;
+
+#ifdef LMP_KOKKOS_DEBUG_RNG
+  rand_pool.init(random,seed + comm->me);
+#endif
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+FixBAOABKokkos<DeviceType>::~FixBAOABKokkos()
+{
+  if (copymode) return;
+
+#ifdef LMP_KOKKOS_DEBUG_RNG
+  rand_pool.destroy();
+#endif
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void FixBAOABKokkos<DeviceType>::init()
+{
+  FixBAOAB::init();
+
+  if (utils::strmatch(update->integrate_style,"^respa"))
+    error->all(FLERR,"Cannot (yet) use respa with fix baoab/kk");
+}
+
+/* ----------------------------------------------------------------------
+   B-A-O-A: half force kick, half drift, exact Ornstein-Uhlenbeck thermostat,
+   half drift, with an optional correction that removes the net random
+   momentum the O step injected
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void FixBAOABKokkos<DeviceType>::initial_integrate(int /*vflag*/)
+{
+  atomKK->sync(execution_space,datamask_read);
+
+  d_x = atomKK->k_x.view<DeviceType>();
+  d_v = atomKK->k_v.view<DeviceType>();
+  d_f = atomKK->k_f.view<DeviceType>();
+  d_rmass = atomKK->k_rmass.view<DeviceType>();
+  d_mass = atomKK->k_mass.view<DeviceType>();
+  d_type = atomKK->k_type.view<DeviceType>();
+  d_mask = atomKK->k_mask.view<DeviceType>();
+  atomKK->k_mass.template sync<DeviceType>();
+
+  // update target temperature (supports ramping via run start/stop)
+
+  compute_target();
+
+  // kT in velocity-squared * mass units
+
+  const double kT = force->boltz * t_target / force->mvv2e;
+
+  l_dtf = static_cast<KK_FLOAT>(dtf);
+  l_dtby2 = static_cast<KK_FLOAT>(dtby2);
+  l_c1 = static_cast<KK_FLOAT>(c1);
+  l_kT = static_cast<KK_FLOAT>(kT);
+  l_one_minus_c1sq = static_cast<KK_FLOAT>(1.0 - c1*c1);
+  l_mvv2e = static_cast<KK_FLOAT>(force->mvv2e);
+
+  const int rmass_flag = (atomKK->rmass) ? 1 : 0;
+
+  int nlocal = atom->nlocal;
+  if (igroup == atom->firstgroup) nlocal = atom->nfirst;
+
+  // result = {fran_total[0..2], mass_total, energy_onestep}
+
+  double result[5] = {0.0,0.0,0.0,0.0,0.0};
+
+  copymode = 1;
+  if (rmass_flag) {
+    if (zeroflag)
+      Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType,TagFixBAOABInitial<1,1>>(0,nlocal),*this,result);
+    else
+      Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType,TagFixBAOABInitial<1,0>>(0,nlocal),*this,result);
+  } else {
+    if (zeroflag)
+      Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType,TagFixBAOABInitial<0,1>>(0,nlocal),*this,result);
+    else
+      Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType,TagFixBAOABInitial<0,0>>(0,nlocal),*this,result);
+  }
+  copymode = 0;
+
+  energy_onestep = result[4];
+
+  // zero net random momentum across all MPI ranks
+
+  if (zeroflag) {
+    double buf[4] = {result[0],result[1],result[2],result[3]};
+    double bufall[4];
+    MPI_Allreduce(buf,bufall,4,MPI_DOUBLE,MPI_SUM,world);
+
+    if (bufall[3] > 0.0) {
+      const double inv_mtot = 1.0 / bufall[3];
+      for (int k = 0; k < 3; k++)
+        l_vcorr[k] = static_cast<KK_FLOAT>(bufall[k] * inv_mtot);
+
+      copymode = 1;
+      Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType,TagFixBAOABZeroMomentum>(0,nlocal),*this);
+      copymode = 0;
+    }
+  }
+
+  atomKK->modified(execution_space,datamask_modify);
+
+  energy += energy_onestep;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void FixBAOABKokkos<DeviceType>::final_integrate()
+{
+  atomKK->sync(execution_space,V_MASK | F_MASK | MASK_MASK | TYPE_MASK | RMASS_MASK);
+
+  d_v = atomKK->k_v.view<DeviceType>();
+  d_f = atomKK->k_f.view<DeviceType>();
+  d_rmass = atomKK->k_rmass.view<DeviceType>();
+  d_mass = atomKK->k_mass.view<DeviceType>();
+  d_type = atomKK->k_type.view<DeviceType>();
+  d_mask = atomKK->k_mask.view<DeviceType>();
+  atomKK->k_mass.template sync<DeviceType>();
+
+  l_dtf = static_cast<KK_FLOAT>(dtf);
+
+  int nlocal = atom->nlocal;
+  if (igroup == atom->firstgroup) nlocal = atom->nfirst;
+
+  copymode = 1;
+  if (atomKK->rmass)
+    Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType,TagFixBAOABFinal<1>>(0,nlocal),*this);
+  else
+    Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType,TagFixBAOABFinal<0>>(0,nlocal),*this);
+  copymode = 0;
+
+  atomKK->modified(execution_space,V_MASK);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+template<int RMASS, int ZERO>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void FixBAOABKokkos<DeviceType>::operator()(TagFixBAOABInitial<RMASS,ZERO>, const int &i,
+                                            value_type result) const
+{
+  if (!(d_mask[i] & groupbit)) return;
+
+  const KK_FLOAT mi = RMASS ? d_rmass(i) : d_mass(d_type(i));
+  const KK_FLOAT invmass = static_cast<KK_FLOAT>(1.0) / mi;
+
+  // B step: half velocity kick from conservative forces
+
+  const KK_FLOAT dtfm = l_dtf * invmass;
+  d_v(i,0) += dtfm * static_cast<KK_FLOAT>(d_f(i,0));
+  d_v(i,1) += dtfm * static_cast<KK_FLOAT>(d_f(i,1));
+  d_v(i,2) += dtfm * static_cast<KK_FLOAT>(d_f(i,2));
+
+  // A step: half position drift
+
+  d_x(i,0) += l_dtby2 * d_v(i,0);
+  d_x(i,1) += l_dtby2 * d_v(i,1);
+  d_x(i,2) += l_dtby2 * d_v(i,2);
+
+  // O step: exact Ornstein-Uhlenbeck thermostat over the full timestep
+
+  const KK_FLOAT c2 = Kokkos::sqrt(l_kT * invmass * l_one_minus_c1sq);
+
+  const KK_FLOAT ke_before = static_cast<KK_FLOAT>(0.5) * l_mvv2e * mi *
+    (d_v(i,0)*d_v(i,0) + d_v(i,1)*d_v(i,1) + d_v(i,2)*d_v(i,2));
+
+  rand_type rand_gen = rand_pool.get_state();
+  const KK_FLOAT r0 = static_cast<KK_FLOAT>(rand_gen.normal());
+  const KK_FLOAT r1 = static_cast<KK_FLOAT>(rand_gen.normal());
+  const KK_FLOAT r2 = static_cast<KK_FLOAT>(rand_gen.normal());
+  rand_pool.free_state(rand_gen);
+
+  d_v(i,0) = l_c1 * d_v(i,0) + c2 * r0;
+  d_v(i,1) = l_c1 * d_v(i,1) + c2 * r1;
+  d_v(i,2) = l_c1 * d_v(i,2) + c2 * r2;
+
+  if (ZERO) {
+    result[0] += static_cast<double>(mi * c2 * r0);
+    result[1] += static_cast<double>(mi * c2 * r1);
+    result[2] += static_cast<double>(mi * c2 * r2);
+    result[3] += static_cast<double>(mi);
+  }
+
+  const KK_FLOAT ke_after = static_cast<KK_FLOAT>(0.5) * l_mvv2e * mi *
+    (d_v(i,0)*d_v(i,0) + d_v(i,1)*d_v(i,1) + d_v(i,2)*d_v(i,2));
+  result[4] += static_cast<double>(ke_before - ke_after);
+
+  // A step: second half position drift
+
+  d_x(i,0) += l_dtby2 * d_v(i,0);
+  d_x(i,1) += l_dtby2 * d_v(i,1);
+  d_x(i,2) += l_dtby2 * d_v(i,2);
+}
+
+/* ----------------------------------------------------------------------
+   remove the net random momentum, and undo its effect on the second A step
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void FixBAOABKokkos<DeviceType>::operator()(TagFixBAOABZeroMomentum, const int &i) const
+{
+  if (!(d_mask[i] & groupbit)) return;
+
+  d_v(i,0) -= l_vcorr[0];
+  d_v(i,1) -= l_vcorr[1];
+  d_v(i,2) -= l_vcorr[2];
+
+  d_x(i,0) -= l_dtby2 * l_vcorr[0];
+  d_x(i,1) -= l_dtby2 * l_vcorr[1];
+  d_x(i,2) -= l_dtby2 * l_vcorr[2];
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+template<int RMASS>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void FixBAOABKokkos<DeviceType>::operator()(TagFixBAOABFinal<RMASS>, const int &i) const
+{
+  if (!(d_mask[i] & groupbit)) return;
+
+  // B step: half velocity kick from the new forces
+
+  const KK_FLOAT mi = RMASS ? d_rmass(i) : d_mass(d_type(i));
+  const KK_FLOAT dtfm = l_dtf / mi;
+  d_v(i,0) += dtfm * static_cast<KK_FLOAT>(d_f(i,0));
+  d_v(i,1) += dtfm * static_cast<KK_FLOAT>(d_f(i,1));
+  d_v(i,2) += dtfm * static_cast<KK_FLOAT>(d_f(i,2));
+}
+
+/* ---------------------------------------------------------------------- */
+
+namespace LAMMPS_NS {
+template class FixBAOABKokkos<LMPDeviceType>;
+#ifdef LMP_KOKKOS_GPU
+template class FixBAOABKokkos<LMPHostType>;
+#endif
+}
diff --git a/src/KOKKOS/fix_baoab_kokkos.h b/src/KOKKOS/fix_baoab_kokkos.h
new file mode 100644
index 00000000000..6e2c8c5aac7
--- /dev/null
+++ b/src/KOKKOS/fix_baoab_kokkos.h
@@ -0,0 +1,94 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef FIX_CLASS
+// clang-format off
+FixStyle(baoab/kk,FixBAOABKokkos<LMPDeviceType>);
+FixStyle(baoab/kk/device,FixBAOABKokkos<LMPDeviceType>);
+FixStyle(baoab/kk/host,FixBAOABKokkos<LMPHostType>);
+// clang-format on
+#else
+
+// clang-format off
+#ifndef LMP_FIX_BAOAB_KOKKOS_H
+#define LMP_FIX_BAOAB_KOKKOS_H
+
+#include "fix_baoab.h"
+
+#include "kokkos_type.h"
+#include "rand_pool_wrap_kokkos.h"
+
+#include <Kokkos_Random.hpp>
+
+namespace LAMMPS_NS {
+
+// RMASS selects per-atom vs per-type mass; ZERO enables the accumulation
+// needed by the zero-total-random-momentum correction
+
+template<int RMASS, int ZERO> struct TagFixBAOABInitial{};
+template<int RMASS> struct TagFixBAOABFinal{};
+struct TagFixBAOABZeroMomentum{};
+
+template<class DeviceType>
+class FixBAOABKokkos : public FixBAOAB {
+ public:
+  typedef DeviceType device_type;
+  typedef ArrayTypes<DeviceType> AT;
+  typedef double value_type[];
+  const int value_count = 5;
+
+  FixBAOABKokkos(class LAMMPS *, int, char **);
+  ~FixBAOABKokkos() override;
+  void init() override;
+  void initial_integrate(int) override;
+  void final_integrate() override;
+
+  template<int RMASS, int ZERO>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagFixBAOABInitial<RMASS,ZERO>, const int&, value_type) const;
+
+  template<int RMASS>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagFixBAOABFinal<RMASS>, const int&) const;
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagFixBAOABZeroMomentum, const int&) const;
+
+ private:
+  typename AT::t_kkfloat_1d_3_lr d_x;
+  typename AT::t_kkfloat_1d_3 d_v;
+  typename AT::t_kkacc_1d_3_randomread d_f;
+  typename AT::t_kkfloat_1d_randomread d_rmass;
+  typename AT::t_kkfloat_1d_randomread d_mass;
+  typename AT::t_int_1d_randomread d_type;
+  typename AT::t_int_1d_randomread d_mask;
+
+  KK_FLOAT l_dtf, l_dtby2, l_c1, l_kT, l_one_minus_c1sq, l_mvv2e;
+  KK_FLOAT l_vcorr[3];
+
+#ifndef LMP_KOKKOS_DEBUG_RNG
+  Kokkos::Random_XorShift64_Pool<DeviceType> rand_pool;
+  typedef typename Kokkos::Random_XorShift64_Pool<DeviceType>::generator_type rand_type;
+#else
+  RandPoolWrap rand_pool;
+  typedef RandWrap rand_type;
+#endif
+};
+
+}
+
+#endif
+#endif
diff --git a/src/KOKKOS/fix_brownian_kokkos.cpp b/src/KOKKOS/fix_brownian_kokkos.cpp
new file mode 100644
index 00000000000..850d64d96ec
--- /dev/null
+++ b/src/KOKKOS/fix_brownian_kokkos.cpp
@@ -0,0 +1,196 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "fix_brownian_kokkos.h"
+
+#include "atom_kokkos.h"
+#include "atom_masks.h"
+#include "comm.h"
+#include "domain.h"
+#include "error.h"
+#include "random_mars.h"
+#include "update.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+FixBrownianKokkos<DeviceType>::FixBrownianKokkos(LAMMPS *lmp, int narg, char **arg) :
+  FixBrownian(lmp, narg, arg),
+#ifndef LMP_KOKKOS_DEBUG_RNG
+  rand_pool(seed + comm->me)
+#else
+  rand_pool(seed + comm->me, lmp)
+#endif
+{
+  kokkosable = 1;
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = X_MASK | V_MASK | F_MASK | MASK_MASK;
+  datamask_modify = X_MASK | V_MASK;
+
+#ifdef LMP_KOKKOS_DEBUG_RNG
+  rand_pool.init(rng,seed + comm->me);
+#endif
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+FixBrownianKokkos<DeviceType>::~FixBrownianKokkos()
+{
+  if (copymode) return;
+
+#ifdef LMP_KOKKOS_DEBUG_RNG
+  rand_pool.destroy();
+#endif
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void FixBrownianKokkos<DeviceType>::init()
+{
+  FixBrownian::init();
+
+  if (utils::strmatch(update->integrate_style,"^respa"))
+    error->all(FLERR,"Cannot (yet) use respa with fix brownian/kk");
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void FixBrownianKokkos<DeviceType>::initial_integrate(int /*vflag*/)
+{
+  if (domain->dimension == 2) {
+    if (!noise_flag) {
+      initial_integrate_kokkos<0,0,1>();
+    } else if (gaussian_noise_flag) {
+      initial_integrate_kokkos<0,1,1>();
+    } else {
+      initial_integrate_kokkos<1,0,1>();
+    }
+  } else {
+    if (!noise_flag) {
+      initial_integrate_kokkos<0,0,0>();
+    } else if (gaussian_noise_flag) {
+      initial_integrate_kokkos<0,1,0>();
+    } else {
+      initial_integrate_kokkos<1,0,0>();
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+template<int Tp_UNIFORM, int Tp_GAUSS, int Tp_2D>
+void FixBrownianKokkos<DeviceType>::initial_integrate_kokkos()
+{
+  atomKK->sync(execution_space,datamask_read);
+
+  d_x = atomKK->k_x.view<DeviceType>();
+  d_v = atomKK->k_v.view<DeviceType>();
+  d_f = atomKK->k_f.view<DeviceType>();
+  d_mask = atomKK->k_mask.view<DeviceType>();
+
+  l_dt = static_cast<KK_FLOAT>(dt);
+  l_g1 = static_cast<KK_FLOAT>(g1);
+  l_g2 = static_cast<KK_FLOAT>(g2);
+
+  int nlocal = atom->nlocal;
+  if (igroup == atom->firstgroup) nlocal = atom->nfirst;
+
+  copymode = 1;
+  Kokkos::parallel_for(
+    Kokkos::RangePolicy<DeviceType,TagFixBrownian<Tp_UNIFORM,Tp_GAUSS,Tp_2D>>(0,nlocal),*this);
+  copymode = 0;
+
+  atomKK->modified(execution_space,datamask_modify);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+template<int Tp_UNIFORM, int Tp_GAUSS, int Tp_2D>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void FixBrownianKokkos<DeviceType>::operator()(TagFixBrownian<Tp_UNIFORM,Tp_GAUSS,Tp_2D>,
+                                               const int &i) const
+{
+  if (d_mask[i] & groupbit) {
+    KK_FLOAT dx, dy, dz;
+
+    rand_type rand_gen = rand_pool.get_state();
+
+    if (Tp_2D) {
+      dz = 0.0;
+      if (Tp_UNIFORM) {
+        dx = l_dt * (l_g1 * static_cast<KK_FLOAT>(d_f(i,0))
+                     + l_g2 * static_cast<KK_FLOAT>(rand_gen.drand() - 0.5));
+        dy = l_dt * (l_g1 * static_cast<KK_FLOAT>(d_f(i,1))
+                     + l_g2 * static_cast<KK_FLOAT>(rand_gen.drand() - 0.5));
+      } else if (Tp_GAUSS) {
+        dx = l_dt * (l_g1 * static_cast<KK_FLOAT>(d_f(i,0))
+                     + l_g2 * static_cast<KK_FLOAT>(rand_gen.normal()));
+        dy = l_dt * (l_g1 * static_cast<KK_FLOAT>(d_f(i,1))
+                     + l_g2 * static_cast<KK_FLOAT>(rand_gen.normal()));
+      } else {
+        dx = l_dt * l_g1 * static_cast<KK_FLOAT>(d_f(i,0));
+        dy = l_dt * l_g1 * static_cast<KK_FLOAT>(d_f(i,1));
+      }
+    } else {
+      if (Tp_UNIFORM) {
+        dx = l_dt * (l_g1 * static_cast<KK_FLOAT>(d_f(i,0))
+                     + l_g2 * static_cast<KK_FLOAT>(rand_gen.drand() - 0.5));
+        dy = l_dt * (l_g1 * static_cast<KK_FLOAT>(d_f(i,1))
+                     + l_g2 * static_cast<KK_FLOAT>(rand_gen.drand() - 0.5));
+        dz = l_dt * (l_g1 * static_cast<KK_FLOAT>(d_f(i,2))
+                     + l_g2 * static_cast<KK_FLOAT>(rand_gen.drand() - 0.5));
+      } else if (Tp_GAUSS) {
+        dx = l_dt * (l_g1 * static_cast<KK_FLOAT>(d_f(i,0))
+                     + l_g2 * static_cast<KK_FLOAT>(rand_gen.normal()));
+        dy = l_dt * (l_g1 * static_cast<KK_FLOAT>(d_f(i,1))
+                     + l_g2 * static_cast<KK_FLOAT>(rand_gen.normal()));
+        dz = l_dt * (l_g1 * static_cast<KK_FLOAT>(d_f(i,2))
+                     + l_g2 * static_cast<KK_FLOAT>(rand_gen.normal()));
+      } else {
+        dx = l_dt * l_g1 * static_cast<KK_FLOAT>(d_f(i,0));
+        dy = l_dt * l_g1 * static_cast<KK_FLOAT>(d_f(i,1));
+        dz = l_dt * l_g1 * static_cast<KK_FLOAT>(d_f(i,2));
+      }
+    }
+
+    rand_pool.free_state(rand_gen);
+
+    d_x(i,0) += dx;
+    d_v(i,0) = dx / l_dt;
+
+    d_x(i,1) += dy;
+    d_v(i,1) = dy / l_dt;
+
+    d_x(i,2) += dz;
+    d_v(i,2) = dz / l_dt;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+namespace LAMMPS_NS {
+template class FixBrownianKokkos<LMPDeviceType>;
+#ifdef LMP_KOKKOS_GPU
+template class FixBrownianKokkos<LMPHostType>;
+#endif
+}
diff --git a/src/KOKKOS/fix_brownian_kokkos.h b/src/KOKKOS/fix_brownian_kokkos.h
new file mode 100644
index 00000000000..836f336aa9a
--- /dev/null
+++ b/src/KOKKOS/fix_brownian_kokkos.h
@@ -0,0 +1,78 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef FIX_CLASS
+// clang-format off
+FixStyle(brownian/kk,FixBrownianKokkos<LMPDeviceType>);
+FixStyle(brownian/kk/device,FixBrownianKokkos<LMPDeviceType>);
+FixStyle(brownian/kk/host,FixBrownianKokkos<LMPHostType>);
+// clang-format on
+#else
+
+// clang-format off
+#ifndef LMP_FIX_BROWNIAN_KOKKOS_H
+#define LMP_FIX_BROWNIAN_KOKKOS_H
+
+#include "fix_brownian.h"
+
+#include "kokkos_type.h"
+#include "rand_pool_wrap_kokkos.h"
+
+#include <Kokkos_Random.hpp>
+
+namespace LAMMPS_NS {
+
+// the template parameters mirror the CPU style's initial_integrate_templated()
+
+template<int Tp_UNIFORM, int Tp_GAUSS, int Tp_2D>
+struct TagFixBrownian{};
+
+template<class DeviceType>
+class FixBrownianKokkos : public FixBrownian {
+ public:
+  typedef DeviceType device_type;
+  typedef ArrayTypes<DeviceType> AT;
+
+  FixBrownianKokkos(class LAMMPS *, int, char **);
+  ~FixBrownianKokkos() override;
+  void init() override;
+  void initial_integrate(int) override;
+
+  template<int Tp_UNIFORM, int Tp_GAUSS, int Tp_2D>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagFixBrownian<Tp_UNIFORM,Tp_GAUSS,Tp_2D>, const int &) const;
+
+ private:
+  template<int Tp_UNIFORM, int Tp_GAUSS, int Tp_2D> void initial_integrate_kokkos();
+
+  typename AT::t_kkfloat_1d_3_lr d_x;
+  typename AT::t_kkfloat_1d_3 d_v;
+  typename AT::t_kkacc_1d_3_randomread d_f;
+  typename AT::t_int_1d_randomread d_mask;
+
+  KK_FLOAT l_dt, l_g1, l_g2;
+
+#ifndef LMP_KOKKOS_DEBUG_RNG
+  Kokkos::Random_XorShift64_Pool<DeviceType> rand_pool;
+  typedef typename Kokkos::Random_XorShift64_Pool<DeviceType>::generator_type rand_type;
+#else
+  RandPoolWrap rand_pool;
+  typedef RandWrap rand_type;
+#endif
+};
+
+}
+
+#endif
+#endif
diff --git a/src/KOKKOS/fix_cmap_kokkos.cpp b/src/KOKKOS/fix_cmap_kokkos.cpp
index fd43c058d2c..8e16cfa8145 100644
--- a/src/KOKKOS/fix_cmap_kokkos.cpp
+++ b/src/KOKKOS/fix_cmap_kokkos.cpp
@@ -124,6 +124,9 @@ FixCMAPKokkos<DeviceType>::~FixCMAPKokkos()
 {
   if (copymode) return;
 
+  memoryKK->destroy_kokkos(k_eatom,eatom);
+  memoryKK->destroy_kokkos(k_vatom,vatom);
+
   memoryKK->destroy_kokkos(k_g_axis,g_axis);
   memoryKK->destroy_kokkos(k_cmapgrid,cmapgrid);
   memoryKK->destroy_kokkos(k_d1cmapgrid,d1cmapgrid);
@@ -231,14 +234,55 @@ void FixCMAPKokkos<DeviceType>::post_force(int vflag)
   d_f = atomKK->k_f.template view<DeviceType>();
   atomKK->sync(execution_space,X_MASK|F_MASK);
 
+  // the per-atom energy and virial are accumulated into dual views, so the
+  // plain base-class arrays must not be allocated (alloc = 0); the views are
+  // recreated each step, which also zeroes them
+
   int eflag = eflag_caller;
-  ev_init(eflag,vflag);
+  ev_init(eflag,vflag,0);
+
+  if (eflag_atom) {
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"cmap:eatom");
+    d_eatom = k_eatom.template view<DeviceType>();
+  }
+  if (vflag_atom) {
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,"cmap:vatom");
+    d_vatom = k_vatom.template view<DeviceType>();
+  }
+
+  EV_FLOAT ev;
 
   copymode = 1;
   nlocal = atomKK->nlocal;
-  Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagFixCmapPostForce>(0,ncrosstermlist),*this,ecmap);
+  Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagFixCmapPostForce>(0,ncrosstermlist),*this,ev);
   copymode = 0;
   atomKK->modified(execution_space,F_MASK);
+
+  // the global energy is what compute_scalar() reports; the global virial
+  // and the per-atom arrays follow Fix::ev_tally(): each crossterm is split
+  // over its five atoms and only the owned ones are counted
+
+  ecmap = static_cast<double>(ev.evdwl);
+
+  if (vflag_global) {
+    virial[0] += static_cast<double>(ev.v[0]);
+    virial[1] += static_cast<double>(ev.v[1]);
+    virial[2] += static_cast<double>(ev.v[2]);
+    virial[3] += static_cast<double>(ev.v[3]);
+    virial[4] += static_cast<double>(ev.v[4]);
+    virial[5] += static_cast<double>(ev.v[5]);
+  }
+
+  if (eflag_atom) {
+    k_eatom.template modify<DeviceType>();
+    k_eatom.sync_host();
+  }
+  if (vflag_atom) {
+    k_vatom.template modify<DeviceType>();
+    k_vatom.sync_host();
+  }
 }
 
 /* ---------------------------------------------------------------------- */
@@ -246,7 +290,7 @@ void FixCMAPKokkos<DeviceType>::post_force(int vflag)
 template<class DeviceType>
 // NOLINTNEXTLINE
 KOKKOS_INLINE_FUNCTION
-void FixCMAPKokkos<DeviceType>::operator()(TagFixCmapPostForce, const int n, double &ecmapKK) const
+void FixCMAPKokkos<DeviceType>::operator()(TagFixCmapPostForce, const int n, EV_FLOAT &ev) const
 {
   // Definition of cross-term dihedrals
 
@@ -391,15 +435,22 @@ void FixCMAPKokkos<DeviceType>::operator()(TagFixCmapPostForce, const int n, dou
   KK_FLOAT E, dEdPhi, dEdPsi;
   bc_interpol(phi,psi,li3,li4,gs,d1gs,d2gs,d12gs,E,dEdPhi,dEdPsi);
 
-  // sum up cmap energy contributions
-  // needed for compute_scalar()
-
-  KK_FLOAT engfraction = static_cast<KK_FLOAT>(0.2) * E;
-  if (i1 < nlocal) ecmapKK += static_cast<double>(engfraction);
-  if (i2 < nlocal) ecmapKK += static_cast<double>(engfraction);
-  if (i3 < nlocal) ecmapKK += static_cast<double>(engfraction);
-  if (i4 < nlocal) ecmapKK += static_cast<double>(engfraction);
-  if (i5 < nlocal) ecmapKK += static_cast<double>(engfraction);
+  // sum up cmap energy contributions, one fifth per owned atom
+  // needed for compute_scalar() and the per-atom energy
+
+  const KK_FLOAT engfraction = static_cast<KK_FLOAT>(0.2) * E;
+  const int n1 = (i1 < nlocal), n2 = (i2 < nlocal), n3 = (i3 < nlocal);
+  const int n4 = (i4 < nlocal), n5 = (i5 < nlocal);
+  const int nowned = n1 + n2 + n3 + n4 + n5;
+  ev.evdwl += static_cast<KK_ACC_FLOAT>(nowned * engfraction);
+
+  if (eflag_atom) {
+    if (n1) Kokkos::atomic_add(&d_eatom(i1), static_cast<KK_ACC_FLOAT>(engfraction));
+    if (n2) Kokkos::atomic_add(&d_eatom(i2), static_cast<KK_ACC_FLOAT>(engfraction));
+    if (n3) Kokkos::atomic_add(&d_eatom(i3), static_cast<KK_ACC_FLOAT>(engfraction));
+    if (n4) Kokkos::atomic_add(&d_eatom(i4), static_cast<KK_ACC_FLOAT>(engfraction));
+    if (n5) Kokkos::atomic_add(&d_eatom(i5), static_cast<KK_ACC_FLOAT>(engfraction));
+  }
 
   // calculate the derivatives dphi/dr_i
 
@@ -438,32 +489,88 @@ void FixCMAPKokkos<DeviceType>::operator()(TagFixCmapPostForce, const int n, dou
   KK_FLOAT dpsidr4z = r43/b2sq*b2z;
 
   // calculate forces on cross-term atoms: F = -(dE/dPhi)*(dPhi/dr)
+
+  const KK_FLOAT f1x = dEdPhi*dphidr1x;
+  const KK_FLOAT f1y = dEdPhi*dphidr1y;
+  const KK_FLOAT f1z = dEdPhi*dphidr1z;
+  const KK_FLOAT f2x = dEdPhi*dphidr2x + dEdPsi*dpsidr1x;
+  const KK_FLOAT f2y = dEdPhi*dphidr2y + dEdPsi*dpsidr1y;
+  const KK_FLOAT f2z = dEdPhi*dphidr2z + dEdPsi*dpsidr1z;
+  const KK_FLOAT f3x = -dEdPhi*dphidr3x - dEdPsi*dpsidr2x;
+  const KK_FLOAT f3y = -dEdPhi*dphidr3y - dEdPsi*dpsidr2y;
+  const KK_FLOAT f3z = -dEdPhi*dphidr3z - dEdPsi*dpsidr2z;
+  const KK_FLOAT f4x = -dEdPhi*dphidr4x - dEdPsi*dpsidr3x;
+  const KK_FLOAT f4y = -dEdPhi*dphidr4y - dEdPsi*dpsidr3y;
+  const KK_FLOAT f4z = -dEdPhi*dphidr4z - dEdPsi*dpsidr3z;
+  const KK_FLOAT f5x = -dEdPsi*dpsidr4x;
+  const KK_FLOAT f5y = -dEdPsi*dpsidr4y;
+  const KK_FLOAT f5z = -dEdPsi*dpsidr4z;
+
   // apply force to each of the 5 atoms
 
-  if (i1 < nlocal) {
-    Kokkos::atomic_add(&d_f(i1,0), static_cast<KK_ACC_FLOAT>(dEdPhi*dphidr1x));
-    Kokkos::atomic_add(&d_f(i1,1), static_cast<KK_ACC_FLOAT>(dEdPhi*dphidr1y));
-    Kokkos::atomic_add(&d_f(i1,2), static_cast<KK_ACC_FLOAT>(dEdPhi*dphidr1z));
+  if (n1) {
+    Kokkos::atomic_add(&d_f(i1,0), static_cast<KK_ACC_FLOAT>(f1x));
+    Kokkos::atomic_add(&d_f(i1,1), static_cast<KK_ACC_FLOAT>(f1y));
+    Kokkos::atomic_add(&d_f(i1,2), static_cast<KK_ACC_FLOAT>(f1z));
+  }
+  if (n2) {
+    Kokkos::atomic_add(&d_f(i2,0), static_cast<KK_ACC_FLOAT>(f2x));
+    Kokkos::atomic_add(&d_f(i2,1), static_cast<KK_ACC_FLOAT>(f2y));
+    Kokkos::atomic_add(&d_f(i2,2), static_cast<KK_ACC_FLOAT>(f2z));
   }
-  if (i2 < nlocal) {
-    Kokkos::atomic_add(&d_f(i2,0), static_cast<KK_ACC_FLOAT>(dEdPhi*dphidr2x + dEdPsi*dpsidr1x));
-    Kokkos::atomic_add(&d_f(i2,1), static_cast<KK_ACC_FLOAT>(dEdPhi*dphidr2y + dEdPsi*dpsidr1y));
-    Kokkos::atomic_add(&d_f(i2,2), static_cast<KK_ACC_FLOAT>(dEdPhi*dphidr2z + dEdPsi*dpsidr1z));
+  if (n3) {
+    Kokkos::atomic_add(&d_f(i3,0), static_cast<KK_ACC_FLOAT>(f3x));
+    Kokkos::atomic_add(&d_f(i3,1), static_cast<KK_ACC_FLOAT>(f3y));
+    Kokkos::atomic_add(&d_f(i3,2), static_cast<KK_ACC_FLOAT>(f3z));
   }
-  if (i3 < nlocal) {
-    Kokkos::atomic_add(&d_f(i3,0), static_cast<KK_ACC_FLOAT>(-dEdPhi*dphidr3x - dEdPsi*dpsidr2x));
-    Kokkos::atomic_add(&d_f(i3,1), static_cast<KK_ACC_FLOAT>(-dEdPhi*dphidr3y - dEdPsi*dpsidr2y));
-    Kokkos::atomic_add(&d_f(i3,2), static_cast<KK_ACC_FLOAT>(-dEdPhi*dphidr3z - dEdPsi*dpsidr2z));
+  if (n4) {
+    Kokkos::atomic_add(&d_f(i4,0), static_cast<KK_ACC_FLOAT>(f4x));
+    Kokkos::atomic_add(&d_f(i4,1), static_cast<KK_ACC_FLOAT>(f4y));
+    Kokkos::atomic_add(&d_f(i4,2), static_cast<KK_ACC_FLOAT>(f4z));
   }
-  if (i4 < nlocal) {
-    Kokkos::atomic_add(&d_f(i4,0), static_cast<KK_ACC_FLOAT>(-dEdPhi*dphidr4x - dEdPsi*dpsidr3x));
-    Kokkos::atomic_add(&d_f(i4,1), static_cast<KK_ACC_FLOAT>(-dEdPhi*dphidr4y - dEdPsi*dpsidr3y));
-    Kokkos::atomic_add(&d_f(i4,2), static_cast<KK_ACC_FLOAT>(-dEdPhi*dphidr4z - dEdPsi*dpsidr3z));
+  if (n5) {
+    Kokkos::atomic_add(&d_f(i5,0), static_cast<KK_ACC_FLOAT>(f5x));
+    Kokkos::atomic_add(&d_f(i5,1), static_cast<KK_ACC_FLOAT>(f5y));
+    Kokkos::atomic_add(&d_f(i5,2), static_cast<KK_ACC_FLOAT>(f5z));
   }
-  if (i5 < nlocal) {
-    Kokkos::atomic_add(&d_f(i5,0), static_cast<KK_ACC_FLOAT>(-dEdPsi*dpsidr4x));
-    Kokkos::atomic_add(&d_f(i5,1), static_cast<KK_ACC_FLOAT>(-dEdPsi*dpsidr4y));
-    Kokkos::atomic_add(&d_f(i5,2), static_cast<KK_ACC_FLOAT>(-dEdPsi*dpsidr4z));
+
+  // virial of the crossterm, as in FixCMAP::post_force(), tallied like
+  // Fix::v_tally(): the owned fraction into the global virial, one fifth into
+  // each owned atom
+
+  if (vflag_either && nowned) {
+    const KK_FLOAT vb54x = -vb45x;
+    const KK_FLOAT vb54y = -vb45y;
+    const KK_FLOAT vb54z = -vb45z;
+
+    KK_FLOAT v[6];
+    v[0] = vb12x*f1x + vb32x*f3x + (vb43x+vb32x)*f4x + (vb54x+vb43x+vb32x)*f5x;
+    v[1] = vb12y*f1y + vb32y*f3y + (vb43y+vb32y)*f4y + (vb54y+vb43y+vb32y)*f5y;
+    v[2] = vb12z*f1z + vb32z*f3z + (vb43z+vb32z)*f4z + (vb54z+vb43z+vb32z)*f5z;
+    v[3] = vb12x*f1y + vb32x*f3y + (vb43x+vb32x)*f4y + (vb54x+vb43x+vb32x)*f5y;
+    v[4] = vb12x*f1z + vb32x*f3z + (vb43x+vb32x)*f4z + (vb54x+vb43x+vb32x)*f5z;
+    v[5] = vb12y*f1z + vb32y*f3z + (vb43y+vb32y)*f4z + (vb54y+vb43y+vb32y)*f5z;
+
+    if (vflag_global) {
+      const KK_FLOAT fraction = static_cast<KK_FLOAT>(0.2) * nowned;
+      ev.v[0] += static_cast<KK_ACC_FLOAT>(fraction*v[0]);
+      ev.v[1] += static_cast<KK_ACC_FLOAT>(fraction*v[1]);
+      ev.v[2] += static_cast<KK_ACC_FLOAT>(fraction*v[2]);
+      ev.v[3] += static_cast<KK_ACC_FLOAT>(fraction*v[3]);
+      ev.v[4] += static_cast<KK_ACC_FLOAT>(fraction*v[4]);
+      ev.v[5] += static_cast<KK_ACC_FLOAT>(fraction*v[5]);
+    }
+
+    if (vflag_atom) {
+      const int ilist[5] = {i1,i2,i3,i4,i5};
+      const int nlist[5] = {n1,n2,n3,n4,n5};
+      for (int m = 0; m < 5; m++) {
+        if (!nlist[m]) continue;
+        const int i = ilist[m];
+        for (int k = 0; k < 6; k++)
+          Kokkos::atomic_add(&d_vatom(i,k), static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.2)*v[k]));
+      }
+    }
   }
 }
 
diff --git a/src/KOKKOS/fix_cmap_kokkos.h b/src/KOKKOS/fix_cmap_kokkos.h
index fa274ffb81d..4b95a174e3c 100644
--- a/src/KOKKOS/fix_cmap_kokkos.h
+++ b/src/KOKKOS/fix_cmap_kokkos.h
@@ -52,7 +52,7 @@ class FixCMAPKokkos : public FixCMAP, public KokkosBase {
 
 // NOLINTNEXTLINE
     KOKKOS_INLINE_FUNCTION
-    void operator()(TagFixCmapPostForce, const int, double&) const;
+    void operator()(TagFixCmapPostForce, const int, EV_FLOAT&) const;
 
     void grow_arrays(int) override;
     void copy_arrays(int, int, int) override;
@@ -78,6 +78,13 @@ class FixCMAPKokkos : public FixCMAP, public KokkosBase {
     typename AT::t_kkfloat_1d_3_lr d_x;
     typename AT::t_kkacc_1d_3 d_f;
 
+    // per-atom energy and virial, accumulated in dual views (see post_force())
+
+    DAT::ttransform_kkacc_1d k_eatom;
+    typename AT::t_kkacc_1d d_eatom;
+    DAT::ttransform_kkacc_1d_6 k_vatom;
+    typename AT::t_kkacc_1d_6 d_vatom;
+
     DAT::tdual_int_1d k_sametag;
     typename AT::t_int_1d d_sametag;
     int map_style;
diff --git a/src/KOKKOS/fix_damping_cundall_kokkos.cpp b/src/KOKKOS/fix_damping_cundall_kokkos.cpp
new file mode 100644
index 00000000000..fb2e7dc2c9b
--- /dev/null
+++ b/src/KOKKOS/fix_damping_cundall_kokkos.cpp
@@ -0,0 +1,178 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "fix_damping_cundall_kokkos.h"
+
+#include "atom_kokkos.h"
+#include "atom_masks.h"
+#include "error.h"
+#include "input.h"
+#include "memory_kokkos.h"
+#include "update.h"
+#include "variable.h"
+
+using namespace LAMMPS_NS;
+
+enum { NONE, TYPE, VARIABLE };
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+FixDampingCundallKokkos<DeviceType>::FixDampingCundallKokkos(LAMMPS *lmp, int narg, char **arg) :
+  FixDampingCundall(lmp, narg, arg), maxatom_scaleval(0)
+{
+  kokkosable = 1;
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = V_MASK | OMEGA_MASK | F_MASK | TORQUE_MASK | MASK_MASK | TYPE_MASK;
+  datamask_modify = F_MASK | TORQUE_MASK;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+FixDampingCundallKokkos<DeviceType>::~FixDampingCundallKokkos()
+{
+  if (copymode) return;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void FixDampingCundallKokkos<DeviceType>::init()
+{
+  FixDampingCundall::init();
+
+  if (utils::strmatch(update->integrate_style,"^respa"))
+    error->all(FLERR,"Cannot (yet) use respa with fix damping/cundall/kk");
+
+  // per-type scale factors are fixed once the style is defined
+
+  if (scalestyle == TYPE) {
+    const int ntypes = atom->ntypes;
+    k_scalegamma = DAT::tdual_kkfloat_1d("damping/cundall:scalegamma",ntypes+1);
+    for (int i = 1; i <= ntypes; i++)
+      k_scalegamma.view_host()(i) = static_cast<KK_FLOAT>(scalegamma[i]);
+    k_scalegamma.template modify<LMPHostType>();
+    k_scalegamma.template sync<DeviceType>();
+    d_scalegamma = k_scalegamma.template view<DeviceType>();
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void FixDampingCundallKokkos<DeviceType>::post_force(int /*vflag*/)
+{
+  // an atom-style variable can only be evaluated on the host; push the
+  // result into a device view for the kernel to read
+
+  if (scalestyle == VARIABLE) {
+    if (atom->nmax > maxatom_scaleval) {
+      maxatom_scaleval = atom->nmax;
+      memory->destroy(scaleval);
+      memory->create(scaleval,maxatom_scaleval,"fix_damping/cundall:scaleval");
+      k_scaleval = DAT::tdual_kkfloat_1d("damping/cundall:scaleval",maxatom_scaleval);
+      d_scaleval = k_scaleval.template view<DeviceType>();
+    }
+    atomKK->sync(Host,ALL_MASK);
+    input->variable->compute_atom(scalevar,igroup,scaleval,1,0);
+    const int nlocal = atom->nlocal;
+    for (int i = 0; i < nlocal; i++)
+      k_scaleval.view_host()(i) = static_cast<KK_FLOAT>(scaleval[i]);
+    k_scaleval.template modify<LMPHostType>();
+    k_scaleval.template sync<DeviceType>();
+  }
+
+  atomKK->sync(execution_space,datamask_read);
+
+  d_f = atomKK->k_f.view<DeviceType>();
+  d_torque = atomKK->k_torque.view<DeviceType>();
+  d_v = atomKK->k_v.view<DeviceType>();
+  d_omega = atomKK->k_omega.view<DeviceType>();
+  d_mask = atomKK->k_mask.view<DeviceType>();
+  d_type = atomKK->k_type.view<DeviceType>();
+
+  const int nlocal = atom->nlocal;
+
+  copymode = 1;
+  if (scalestyle == TYPE)
+    Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType,TagFixDampingCundall<TYPE>>(0,nlocal),*this);
+  else if (scalestyle == VARIABLE)
+    Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType,TagFixDampingCundall<VARIABLE>>(0,nlocal),*this);
+  else
+    Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType,TagFixDampingCundall<NONE>>(0,nlocal),*this);
+  copymode = 0;
+
+  atomKK->modified(execution_space,datamask_modify);
+}
+
+/* ----------------------------------------------------------------------
+   apply damping force/torque to finite-size atoms in group
+   add a fraction of the current force/torque if work is negative
+   subtract a fraction of the current force/torque if work is positive
+   applied over each component independently (non-objective)
+   magnitude depends on atom type
+
+   see, e.g. Yade-DEM implementation of NewtonIntegrator::cundallDamp1st()
+   gitlab.com/yade-dev/trunk/-/blob/master/pkg/dem/NewtonIntegrator.cpp
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+template<int SCALE>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void FixDampingCundallKokkos<DeviceType>::operator()(TagFixDampingCundall<SCALE>,
+                                                     const int &i) const
+{
+  if (d_mask[i] & groupbit) {
+    const KK_FLOAT gamma_lin_kk = static_cast<KK_FLOAT>(gamma_lin);
+    const KK_FLOAT gamma_ang_kk = static_cast<KK_FLOAT>(gamma_ang);
+
+    KK_FLOAT gamma_l, gamma_a;
+    if (SCALE == TYPE) {
+      gamma_l = gamma_lin_kk * d_scalegamma(d_type(i));
+      gamma_a = gamma_ang_kk * d_scalegamma(d_type(i));
+    } else if (SCALE == VARIABLE) {
+      gamma_l = gamma_lin_kk * d_scaleval(i);
+      gamma_a = gamma_ang_kk * d_scaleval(i);
+    } else {    // scalestyle NONE
+      gamma_l = gamma_lin_kk;
+      gamma_a = gamma_ang_kk;
+    }
+
+    const KK_FLOAT signf0 = (static_cast<KK_FLOAT>(d_f(i,0))*d_v(i,0) >= static_cast<KK_FLOAT>(0.0)) ? 1.0 : -1.0;
+    const KK_FLOAT signf1 = (static_cast<KK_FLOAT>(d_f(i,1))*d_v(i,1) >= static_cast<KK_FLOAT>(0.0)) ? 1.0 : -1.0;
+    const KK_FLOAT signf2 = (static_cast<KK_FLOAT>(d_f(i,2))*d_v(i,2) >= static_cast<KK_FLOAT>(0.0)) ? 1.0 : -1.0;
+    d_f(i,0) *= static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(1.0) - gamma_l*signf0);
+    d_f(i,1) *= static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(1.0) - gamma_l*signf1);
+    d_f(i,2) *= static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(1.0) - gamma_l*signf2);
+
+    const KK_FLOAT signt0 = (static_cast<KK_FLOAT>(d_torque(i,0))*d_omega(i,0) >= static_cast<KK_FLOAT>(0.0)) ? 1.0 : -1.0;
+    const KK_FLOAT signt1 = (static_cast<KK_FLOAT>(d_torque(i,1))*d_omega(i,1) >= static_cast<KK_FLOAT>(0.0)) ? 1.0 : -1.0;
+    const KK_FLOAT signt2 = (static_cast<KK_FLOAT>(d_torque(i,2))*d_omega(i,2) >= static_cast<KK_FLOAT>(0.0)) ? 1.0 : -1.0;
+    d_torque(i,0) *= static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(1.0) - gamma_a*signt0);
+    d_torque(i,1) *= static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(1.0) - gamma_a*signt1);
+    d_torque(i,2) *= static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(1.0) - gamma_a*signt2);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+namespace LAMMPS_NS {
+template class FixDampingCundallKokkos<LMPDeviceType>;
+#ifdef LMP_KOKKOS_GPU
+template class FixDampingCundallKokkos<LMPHostType>;
+#endif
+}
diff --git a/src/KOKKOS/fix_damping_cundall_kokkos.h b/src/KOKKOS/fix_damping_cundall_kokkos.h
new file mode 100644
index 00000000000..8064ba700c8
--- /dev/null
+++ b/src/KOKKOS/fix_damping_cundall_kokkos.h
@@ -0,0 +1,73 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef FIX_CLASS
+// clang-format off
+FixStyle(damping/cundall/kk,FixDampingCundallKokkos<LMPDeviceType>);
+FixStyle(damping/cundall/kk/device,FixDampingCundallKokkos<LMPDeviceType>);
+FixStyle(damping/cundall/kk/host,FixDampingCundallKokkos<LMPHostType>);
+// clang-format on
+#else
+
+// clang-format off
+#ifndef LMP_FIX_DAMPING_CUNDALL_KOKKOS_H
+#define LMP_FIX_DAMPING_CUNDALL_KOKKOS_H
+
+#include "fix_damping_cundall.h"
+#include "kokkos_type.h"
+
+namespace LAMMPS_NS {
+
+// SCALE selects where the per-atom damping prefactor comes from and matches
+// the NONE/TYPE/VARIABLE enum of the base style
+
+template<int SCALE>
+struct TagFixDampingCundall{};
+
+template<class DeviceType>
+class FixDampingCundallKokkos : public FixDampingCundall {
+ public:
+  typedef DeviceType device_type;
+  typedef ArrayTypes<DeviceType> AT;
+
+  FixDampingCundallKokkos(class LAMMPS *, int, char **);
+  ~FixDampingCundallKokkos() override;
+  void init() override;
+  void post_force(int) override;
+
+  template<int SCALE>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagFixDampingCundall<SCALE>, const int &) const;
+
+ private:
+  typename AT::t_kkacc_1d_3 d_f;
+  typename AT::t_kkacc_1d_3 d_torque;
+  typename AT::t_kkfloat_1d_3_randomread d_v;
+  typename AT::t_kkfloat_1d_3_randomread d_omega;
+  typename AT::t_int_1d_randomread d_mask;
+  typename AT::t_int_1d_randomread d_type;
+
+  // per-type scale factors, and the host-evaluated atom-style variable
+
+  DAT::tdual_kkfloat_1d k_scalegamma;
+  typename AT::t_kkfloat_1d_randomread d_scalegamma;
+  DAT::tdual_kkfloat_1d k_scaleval;
+  typename AT::t_kkfloat_1d_randomread d_scaleval;
+  int maxatom_scaleval;
+};
+
+}
+
+#endif
+#endif
diff --git a/src/KOKKOS/fix_deform_kokkos.cpp b/src/KOKKOS/fix_deform_kokkos.cpp
index 5494748f3a3..b0c5c271dd8 100644
--- a/src/KOKKOS/fix_deform_kokkos.cpp
+++ b/src/KOKKOS/fix_deform_kokkos.cpp
@@ -46,8 +46,23 @@ FixDeformKokkos::FixDeformKokkos(LAMMPS *lmp, int narg, char **arg) : FixDeform(
 
 void FixDeformKokkos::pre_exchange()
 {
-  atomKK->sync(Host,ALL_MASK);
+  // everything the base class does here goes through DomainKokkos, which runs
+  // on the device and declares itself, except the atom migration below.
+  // Bracketing the whole call for the host claimed a side the device work had
+  // already claimed, and left the migration reading host data that the device
+  // work had since overtaken.
+
   FixDeform::pre_exchange();
+}
+
+/* ----------------------------------------------------------------------
+   the migration is the one host only step in pre_exchange()
+------------------------------------------------------------------------- */
+
+void FixDeformKokkos::migrate_atoms()
+{
+  atomKK->sync(Host,ALL_MASK);
+  FixDeform::migrate_atoms();
   atomKK->modified(Host,ALL_MASK);
 }
 
diff --git a/src/KOKKOS/fix_deform_kokkos.h b/src/KOKKOS/fix_deform_kokkos.h
index a306a291ef4..0c30f85ffe2 100644
--- a/src/KOKKOS/fix_deform_kokkos.h
+++ b/src/KOKKOS/fix_deform_kokkos.h
@@ -32,6 +32,7 @@ class FixDeformKokkos : public FixDeform {
   FixDeformKokkos(class LAMMPS *, int, char **);
 
   void pre_exchange() override;
+  void migrate_atoms() override;
   void update_box() override;
 
 };
diff --git a/src/KOKKOS/fix_efield_kokkos.cpp b/src/KOKKOS/fix_efield_kokkos.cpp
index 00a1a14f162..9b95ffd7011 100644
--- a/src/KOKKOS/fix_efield_kokkos.cpp
+++ b/src/KOKKOS/fix_efield_kokkos.cpp
@@ -93,9 +93,12 @@ void FixEfieldKokkos<DeviceType>::post_force(int vflag)
 
   // virial setup
 
-  v_init(vflag);
+  // the per-atom virial is accumulated into a dual view, so the plain
+  // base-class vatom array must not be allocated here (alloc = 0)
 
-  // reallocate per-atom arrays if necessary
+  v_init(vflag,0);
+
+  // reallocate the per-atom virial dual view if necessary
 
   if (vflag_atom) {
     memoryKK->destroy_kokkos(k_vatom,vatom);
@@ -106,19 +109,21 @@ void FixEfieldKokkos<DeviceType>::post_force(int vflag)
   // update region if necessary
 
   if (region) {
-    if (!(utils::strmatch(region->style, "^block") || utils::strmatch(region->style, "^sphere")))
-      error->all(FLERR,"Cannot (yet) use {}-style region with fix efield/kk",region->style);
+    KokkosBase* regionKKBase = dynamic_cast<KokkosBase*>(region);
+    if (!regionKKBase)
+      error->all(FLERR,"Cannot use fix efield/kk with region style {} that has no KOKKOS support",region->style);
     region->prematch();
     DAT::tdual_int_1d k_match = DAT::tdual_int_1d("efield:k_match",nlocal);
-    KokkosBase* regionKKBase = dynamic_cast<KokkosBase*>(region);
     regionKKBase->match_all_kokkos(groupbit,k_match);
     k_match.template sync<DeviceType>();
     d_match = k_match.template view<DeviceType>();
   }
 
-  // reallocate sforce array if necessary
+  // reallocate efield array if necessary
+  // an atom-style energy or potential variable writes into efield[i][3],
+  // so the array is needed for those as well, not only for varflag == ATOM
 
-  if (varflag == ATOM && atom->nmax > maxatom) {
+  if (((varflag == ATOM) || (estyle == ATOM) || (pstyle == ATOM)) && atom->nmax > maxatom) {
     maxatom = atom->nmax;
     memoryKK->destroy_kokkos(k_efield,efield);
     memoryKK->create_kokkos(k_efield,efield,maxatom,4,"efield:efield");
@@ -155,8 +160,10 @@ void FixEfieldKokkos<DeviceType>::post_force(int vflag)
     // atom-style variables are evaluated on the host, so the result has to be
     // copied to the device for the kernel below.  this is a real copy, not a
     // stale flag: it can only go away if variables are evaluated on the device.
+    // an atom-style energy or potential variable writes into efield[i][3], so
+    // it needs the copy as well
 
-    if (varflag == ATOM) {
+    if ((varflag == ATOM) || (estyle == ATOM) || (pstyle == ATOM)) {
       k_efield.modify_host();
       k_efield.sync<DeviceType>();
     }
diff --git a/src/KOKKOS/fix_electron_stopping_kokkos.cpp b/src/KOKKOS/fix_electron_stopping_kokkos.cpp
index 0625061b7a7..cf4450be996 100644
--- a/src/KOKKOS/fix_electron_stopping_kokkos.cpp
+++ b/src/KOKKOS/fix_electron_stopping_kokkos.cpp
@@ -92,12 +92,12 @@ template <class DeviceType> void FixElectronStoppingKokkos<DeviceType>::post_for
   // update region if necessary
 
   if (region) {
-    if (!(utils::strmatch(region->style, "^block") || utils::strmatch(region->style, "^sphere")))
-      error->all(FLERR, "Cannot (yet) use {}-style region with fix electron/stopping/kk",
+    KokkosBase *regionKKBase = dynamic_cast<KokkosBase *>(region);
+    if (!regionKKBase)
+      error->all(FLERR, "Cannot use fix electron/stopping/kk with region style {} that has no KOKKOS support",
                  region->style);
     region->prematch();
     DAT::tdual_int_1d k_match = DAT::tdual_int_1d("electron_stopping:k_match", nlocal);
-    KokkosBase *regionKKBase = dynamic_cast<KokkosBase *>(region);
     regionKKBase->match_all_kokkos(groupbit, k_match);
     k_match.template sync<DeviceType>();
     d_match = k_match.template view<DeviceType>();
diff --git a/src/KOKKOS/fix_flow_gauss_kokkos.cpp b/src/KOKKOS/fix_flow_gauss_kokkos.cpp
new file mode 100644
index 00000000000..4694751b7f3
--- /dev/null
+++ b/src/KOKKOS/fix_flow_gauss_kokkos.cpp
@@ -0,0 +1,196 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "fix_flow_gauss_kokkos.h"
+
+#include "atom_kokkos.h"
+#include "atom_masks.h"
+#include "error.h"
+#include "group_kokkos.h"
+#include "update.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+FixFlowGaussKokkos<DeviceType>::FixFlowGaussKokkos(LAMMPS *lmp, int narg, char **arg) :
+  FixFlowGauss(lmp, narg, arg)
+{
+  kokkosable = 1;
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = F_MASK | V_MASK | MASK_MASK | TYPE_MASK | RMASS_MASK;
+  datamask_modify = F_MASK;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void FixFlowGaussKokkos<DeviceType>::init()
+{
+  FixFlowGauss::init();
+
+  if (utils::strmatch(update->integrate_style,"^respa"))
+    error->all(FLERR,"Cannot (yet) use respa with fix flow/gauss/kk");
+}
+
+/* ----------------------------------------------------------------------
+   same as the base setup(), but the group mass is reduced on the device
+   and the respa branch is unreachable (rejected in init())
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void FixFlowGaussKokkos<DeviceType>::setup(int vflag)
+{
+  // need to compute work done if fix_modify energy yes is set
+
+  if (thermo_energy) workflag = true;
+
+  // get total mass of group
+
+  auto *groupKK = (GroupKokkos *) group;
+  mTot = groupKK->mass_kk<DeviceType>(igroup);
+  if (mTot <= 0.0)
+    error->all(FLERR,"Invalid group mass in fix flow/gauss");
+
+  post_force(vflag);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void FixFlowGaussKokkos<DeviceType>::post_force(int /*vflag*/)
+{
+  atomKK->sync(execution_space,datamask_read);
+
+  d_f = atomKK->k_f.view<DeviceType>();
+  d_v = atomKK->k_v.view<DeviceType>();
+  d_mask = atomKK->k_mask.view<DeviceType>();
+  d_type = atomKK->k_type.view<DeviceType>();
+  d_rmass = atomKK->k_rmass.view<DeviceType>();
+  d_mass = atomKK->k_mass.view<DeviceType>();
+  atomKK->k_mass.template sync<DeviceType>();
+
+  const int nlocal = atom->nlocal;
+
+  // find the total force on all atoms in the group
+
+  s_KK_double3 fsum;
+
+  copymode = 1;
+  Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType,TagFixFlowGaussReduce>(0,nlocal),
+                          *this,fsum);
+  copymode = 0;
+
+  // add the processor sums together
+
+  double f_thisProc[3] = {fsum.d0,fsum.d1,fsum.d2};
+  MPI_Allreduce(f_thisProc,f_tot,3,MPI_DOUBLE,MPI_SUM,world);
+
+  // a conserved direction contributes no applied acceleration
+
+  for (int ii = 0; ii < 3; ii++)
+    if (!flow[ii]) f_tot[ii] = 0.0;
+
+  // compute applied acceleration
+
+  for (int ii = 0; ii < 3; ii++) {
+    a_app[ii] = -f_tot[ii] / mTot;
+    m_a_app[ii] = static_cast<KK_FLOAT>(a_app[ii]);
+  }
+
+  // apply added acceleration to each atom
+  // the added energy is more costly, so only accumulate it if requested
+
+  copymode = 1;
+  if (workflag) {
+    double peAdded = 0.0;
+    Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType,TagFixFlowGaussApplyWork>(0,nlocal),
+                            *this,peAdded);
+    double pe_tmp = 0.0;
+    MPI_Allreduce(&peAdded,&pe_tmp,1,MPI_DOUBLE,MPI_SUM,world);
+    pe_tot += pe_tmp;
+  } else {
+    Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType,TagFixFlowGaussApply>(0,nlocal),*this);
+  }
+  copymode = 0;
+
+  atomKK->modified(execution_space,datamask_modify);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void FixFlowGaussKokkos<DeviceType>::operator()(TagFixFlowGaussReduce, const int &i,
+                                                s_KK_double3 &fsum) const
+{
+  if (d_mask[i] & groupbit) {
+    fsum.d0 += static_cast<double>(d_f(i,0));
+    fsum.d1 += static_cast<double>(d_f(i,1));
+    fsum.d2 += static_cast<double>(d_f(i,2));
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void FixFlowGaussKokkos<DeviceType>::operator()(TagFixFlowGaussApply, const int &i) const
+{
+  if (d_mask[i] & groupbit) {
+    KK_FLOAT f_app[3];
+    applied_force(i,f_app);
+
+    // f_app[jj] is 0 if flow[jj] is false
+
+    d_f(i,0) += static_cast<KK_ACC_FLOAT>(f_app[0]);
+    d_f(i,1) += static_cast<KK_ACC_FLOAT>(f_app[1]);
+    d_f(i,2) += static_cast<KK_ACC_FLOAT>(f_app[2]);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void FixFlowGaussKokkos<DeviceType>::operator()(TagFixFlowGaussApplyWork, const int &i,
+                                                double &peAdded) const
+{
+  if (d_mask[i] & groupbit) {
+    KK_FLOAT f_app[3];
+    applied_force(i,f_app);
+
+    // f_app[jj] is 0 if flow[jj] is false
+
+    d_f(i,0) += static_cast<KK_ACC_FLOAT>(f_app[0]);
+    d_f(i,1) += static_cast<KK_ACC_FLOAT>(f_app[1]);
+    d_f(i,2) += static_cast<KK_ACC_FLOAT>(f_app[2]);
+
+    peAdded += static_cast<double>(f_app[0]*d_v(i,0) + f_app[1]*d_v(i,1) + f_app[2]*d_v(i,2));
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+namespace LAMMPS_NS {
+template class FixFlowGaussKokkos<LMPDeviceType>;
+#ifdef LMP_KOKKOS_GPU
+template class FixFlowGaussKokkos<LMPHostType>;
+#endif
+}
diff --git a/src/KOKKOS/fix_flow_gauss_kokkos.h b/src/KOKKOS/fix_flow_gauss_kokkos.h
new file mode 100644
index 00000000000..dd78dc61354
--- /dev/null
+++ b/src/KOKKOS/fix_flow_gauss_kokkos.h
@@ -0,0 +1,102 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef FIX_CLASS
+// clang-format off
+FixStyle(flow/gauss/kk,FixFlowGaussKokkos<LMPDeviceType>);
+FixStyle(flow/gauss/kk/device,FixFlowGaussKokkos<LMPDeviceType>);
+FixStyle(flow/gauss/kk/host,FixFlowGaussKokkos<LMPHostType>);
+// clang-format on
+#else
+
+// clang-format off
+#ifndef LMP_FIX_FLOW_GAUSS_KOKKOS_H
+#define LMP_FIX_FLOW_GAUSS_KOKKOS_H
+
+#include "fix_flow_gauss.h"
+#include "kokkos_type.h"
+
+namespace LAMMPS_NS {
+
+// three-component force sum; a class-level "typedef double value_type[]"
+// would force the added-work reduction below into the array form too
+
+struct s_KK_double3 {
+  double d0, d1, d2;
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  s_KK_double3() {
+    d0 = d1 = d2 = 0.0;
+  }
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  s_KK_double3& operator+=(const s_KK_double3 &rhs) {
+    d0 += rhs.d0;
+    d1 += rhs.d1;
+    d2 += rhs.d2;
+    return *this;
+  }
+};
+
+struct TagFixFlowGaussReduce{};
+struct TagFixFlowGaussApply{};
+struct TagFixFlowGaussApplyWork{};
+
+template<class DeviceType>
+class FixFlowGaussKokkos : public FixFlowGauss {
+ public:
+  typedef DeviceType device_type;
+  typedef ArrayTypes<DeviceType> AT;
+
+  FixFlowGaussKokkos(class LAMMPS *, int, char **);
+  void init() override;
+  void setup(int) override;
+  void post_force(int) override;
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagFixFlowGaussReduce, const int &, s_KK_double3 &) const;
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagFixFlowGaussApply, const int &) const;
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagFixFlowGaussApplyWork, const int &, double &) const;
+
+ private:
+  typename AT::t_kkacc_1d_3 d_f;
+  typename AT::t_kkfloat_1d_3_randomread d_v;
+  typename AT::t_int_1d_randomread d_mask;
+  typename AT::t_int_1d_randomread d_type;
+  typename AT::t_kkfloat_1d_randomread d_rmass;
+  typename AT::t_kkfloat_1d_randomread d_mass;
+
+  KK_FLOAT m_a_app[3];
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void applied_force(const int &i, KK_FLOAT *f_app) const
+  {
+    const KK_FLOAT massone = (d_rmass.data() ? d_rmass(i) : d_mass(d_type(i)));
+    f_app[0] = m_a_app[0]*massone;
+    f_app[1] = m_a_app[1]*massone;
+    f_app[2] = m_a_app[2]*massone;
+  }
+};
+
+}
+
+#endif
+#endif
diff --git a/src/KOKKOS/fix_gjf_kokkos.cpp b/src/KOKKOS/fix_gjf_kokkos.cpp
new file mode 100644
index 00000000000..b335734b92a
--- /dev/null
+++ b/src/KOKKOS/fix_gjf_kokkos.cpp
@@ -0,0 +1,520 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing authors: Tim Linke & Niels Gronbech-Jensen (UC Davis)
+                         Kokkos port: LAMMPS developers
+------------------------------------------------------------------------- */
+
+#include "fix_gjf_kokkos.h"
+
+#include "atom_kokkos.h"
+#include "atom_masks.h"
+#include "comm.h"
+#include "error.h"
+#include "force.h"
+#include "memory_kokkos.h"
+#include "update.h"
+
+#include <cmath>
+
+using namespace LAMMPS_NS;
+using namespace FixConst;
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+FixGJFKokkos<DeviceType>::FixGJFKokkos(LAMMPS *lmp, int narg, char **arg) :
+  FixGJF(lmp, narg, arg),
+#ifndef LMP_KOKKOS_DEBUG_RNG
+  rand_pool(seed + comm->me)
+#else
+  rand_pool(seed + comm->me, lmp)
+#endif
+{
+  kokkosable = 1;
+  exchange_comm_device = 1;
+  atomKK = (AtomKokkos *)atom;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+
+  datamask_read   = EMPTY_MASK;
+  datamask_modify = EMPTY_MASK;
+
+#ifdef LMP_KOKKOS_DEBUG_RNG
+  rand_pool.init(random, seed + comm->me);
+#endif
+
+  // Replace base class lv (double **) with a Kokkos DualView.
+  // The base constructor already allocated and zero-initialized lv.
+  // Save the pointer, set base to nullptr, create DualView, copy data.
+  auto lv_tmp = lv;
+  lv = nullptr;
+
+  grow_arrays(atom->nmax);   // creates k_lv; sets lv to h_view data ptr
+
+  int nlocal = atom->nlocal;
+  for (int i = 0; i < nlocal; i++) {
+    k_lv.view_host()(i,0) = lv_tmp[i][0];
+    k_lv.view_host()(i,1) = lv_tmp[i][1];
+    k_lv.view_host()(i,2) = lv_tmp[i][2];
+  }
+  k_lv.modify_host();
+
+  memory->destroy(lv_tmp);
+
+  d_count = typename AT::t_int_scalar("gjf:count");
+  h_count = Kokkos::create_mirror_view(d_count);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+FixGJFKokkos<DeviceType>::~FixGJFKokkos()
+{
+  if (copymode) return;
+
+#ifdef LMP_KOKKOS_DEBUG_RNG
+  rand_pool.destroy();
+#endif
+
+  memoryKK->destroy_kokkos(k_lv, lv);
+  lv = nullptr;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void FixGJFKokkos<DeviceType>::init()
+{
+  FixGJF::init();
+
+  if (tbiasflag)
+    error->all(FLERR, "Fix gjf/kk does not yet support temperature bias removal");
+
+  if (tstyle == ATOM)
+    error->all(FLERR, "Fix gjf/kk does not yet support per-atom temperature");
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void FixGJFKokkos<DeviceType>::initial_integrate(int /* vflag */)
+{
+  const int nlocal = atom->nlocal;
+  l_rmass_flag = (atom->rmass != nullptr) ? 1 : 0;
+
+  atomKK->sync(execution_space, X_MASK | V_MASK | F_MASK | MASK_MASK |
+               RMASS_MASK | TYPE_MASK);
+
+  x    = atomKK->k_x.view<DeviceType>();
+  v    = atomKK->k_v.view<DeviceType>();
+  f    = atomKK->k_f.view<DeviceType>();
+  mask = atomKK->k_mask.view<DeviceType>();
+  type = atomKK->k_type.view<DeviceType>();
+
+  if (l_rmass_flag) rmass = atomKK->k_rmass.view<DeviceType>();
+  else {
+    atomKK->k_mass.sync<DeviceType>();
+    mass = atomKK->k_mass.view<DeviceType>();
+  }
+
+  // vhalf mode: copy lv → v at start of step (all but the first step)
+  if (!osflag && lv_allocated) {
+    k_lv.sync<DeviceType>();
+    d_lv = k_lv.view<DeviceType>();
+    auto l_v = v;
+    auto l_d_lv = d_lv;
+    auto l_mask = mask;
+    auto l_groupbit = groupbit;
+    Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType>(0, nlocal),
+      LAMMPS_LAMBDA(const int i) {
+        if (l_mask[i] & l_groupbit) {
+          l_v(i,0) = l_d_lv(i,0);
+          l_v(i,1) = l_d_lv(i,1);
+          l_v(i,2) = l_d_lv(i,2);
+        }
+      });
+    atomKK->modified(execution_space, V_MASK);
+  }
+
+  // compute_target() handles CONSTANT/EQUAL temperature on host
+  compute_target();
+
+  // cache integration constants into member variables for use in device functor
+  const double dt = update->dt;
+  l_gjfc2    = static_cast<KK_FLOAT>(gjfc2);
+  l_c1sqrt   = static_cast<KK_FLOAT>(sqrt(gjfc1));
+  l_c3sqrt   = static_cast<KK_FLOAT>(sqrt(gjfc3));
+  l_csq      = static_cast<KK_FLOAT>(sqrt(gjfc3 / gjfc1));
+  l_dtf      = static_cast<KK_FLOAT>(0.5 * dt * force->ftm2v);
+  l_dt       = static_cast<KK_FLOAT>(dt);
+  l_tsqrt    = static_cast<KK_FLOAT>(tsqrt);
+  l_t_period = static_cast<KK_FLOAT>(t_period);
+  l_boltz    = static_cast<KK_FLOAT>(force->boltz);
+  l_mvv2e    = static_cast<KK_FLOAT>(force->mvv2e);
+  l_ftm2v    = static_cast<KK_FLOAT>(force->ftm2v);
+
+  k_lv.sync<DeviceType>();
+  d_lv = k_lv.view<DeviceType>();
+
+  copymode = 1;
+  Kokkos::parallel_for(
+    Kokkos::RangePolicy<DeviceType, TagFixGJFInitialIntegrate>(0, nlocal), *this);
+  copymode = 0;
+
+  k_lv.modify<DeviceType>();
+  atomKK->modified(execution_space, X_MASK | V_MASK);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void FixGJFKokkos<DeviceType>::operator()(TagFixGJFInitialIntegrate, const int &i) const
+{
+  if (mask[i] & groupbit) {
+    KK_FLOAT m;
+    if (l_rmass_flag) m = rmass[i];
+    else              m = mass[type[i]];
+
+    // random force magnitude: beta = tsqrt * sqrt(2*dt*m*boltz/t_period/mvv2e) / ftm2v
+    const KK_FLOAT beta = l_tsqrt
+        * Kokkos::sqrt(static_cast<KK_FLOAT>(2.0) * l_dt * m * l_boltz / l_t_period / l_mvv2e)
+        / l_ftm2v;
+
+    rand_type rand_gen = rand_pool.get_state();
+    const KK_FLOAT fran0 = beta * static_cast<KK_FLOAT>(rand_gen.normal());
+    const KK_FLOAT fran1 = beta * static_cast<KK_FLOAT>(rand_gen.normal());
+    const KK_FLOAT fran2 = beta * static_cast<KK_FLOAT>(rand_gen.normal());
+    rand_pool.free_state(rand_gen);
+
+    const KK_FLOAT dtfm = l_dtf / m;
+
+    // Eq. 24a: v += csq * dtfm * f
+    v(i,0) += l_csq * dtfm * static_cast<KK_FLOAT>(f(i,0));
+    v(i,1) += l_csq * dtfm * static_cast<KK_FLOAT>(f(i,1));
+    v(i,2) += l_csq * dtfm * static_cast<KK_FLOAT>(f(i,2));
+
+    // Eq. 24b: x += 0.5 * csq * dt * v
+    x(i,0) += static_cast<KK_FLOAT>(0.5) * l_csq * l_dt * v(i,0);
+    x(i,1) += static_cast<KK_FLOAT>(0.5) * l_csq * l_dt * v(i,1);
+    x(i,2) += static_cast<KK_FLOAT>(0.5) * l_csq * l_dt * v(i,2);
+
+    // Eq. 24c: lv = c1sqrt * v + ftm2v * (c3sqrt / (2*m)) * fran
+    const KK_FLOAT lv_coeff = l_ftm2v * l_c3sqrt / (static_cast<KK_FLOAT>(2.0) * m);
+    d_lv(i,0) = l_c1sqrt * v(i,0) + lv_coeff * fran0;
+    d_lv(i,1) = l_c1sqrt * v(i,1) + lv_coeff * fran1;
+    d_lv(i,2) = l_c1sqrt * v(i,2) + lv_coeff * fran2;
+
+    // Eq. 24d: v = (gjfc2/c1sqrt) * lv + ftm2v * csq * (0.5/m) * fran
+    const KK_FLOAT v_coeff1 = l_gjfc2 / l_c1sqrt;
+    const KK_FLOAT v_coeff2 = l_ftm2v * l_csq * static_cast<KK_FLOAT>(0.5) / m;
+    v(i,0) = v_coeff1 * d_lv(i,0) + v_coeff2 * fran0;
+    v(i,1) = v_coeff1 * d_lv(i,1) + v_coeff2 * fran1;
+    v(i,2) = v_coeff1 * d_lv(i,2) + v_coeff2 * fran2;
+
+    // Eq. 24e: x += 0.5 * csq * dt * v
+    x(i,0) += static_cast<KK_FLOAT>(0.5) * l_csq * l_dt * v(i,0);
+    x(i,1) += static_cast<KK_FLOAT>(0.5) * l_csq * l_dt * v(i,1);
+    x(i,2) += static_cast<KK_FLOAT>(0.5) * l_csq * l_dt * v(i,2);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void FixGJFKokkos<DeviceType>::final_integrate()
+{
+  int nlocal = atom->nlocal;
+  if (igroup == atom->firstgroup) nlocal = atom->nfirst;
+
+  l_rmass_flag = (atom->rmass != nullptr) ? 1 : 0;
+
+  atomKK->sync(execution_space, V_MASK | F_MASK | MASK_MASK | RMASS_MASK | TYPE_MASK);
+
+  v    = atomKK->k_v.view<DeviceType>();
+  f    = atomKK->k_f.view<DeviceType>();
+  mask = atomKK->k_mask.view<DeviceType>();
+  type = atomKK->k_type.view<DeviceType>();
+  if (l_rmass_flag) rmass = atomKK->k_rmass.view<DeviceType>();
+  else {
+    atomKK->k_mass.sync<DeviceType>();
+    mass = atomKK->k_mass.view<DeviceType>();
+  }
+
+  // these member vars were set in initial_integrate; they have the same values
+  l_dtf = static_cast<KK_FLOAT>(0.5 * update->dt * force->ftm2v);
+  l_csq = static_cast<KK_FLOAT>(sqrt(gjfc3 / gjfc1));
+
+  copymode = 1;
+  Kokkos::parallel_for(
+    Kokkos::RangePolicy<DeviceType, TagFixGJFFinalIntegrate>(0, nlocal), *this);
+  copymode = 0;
+  atomKK->modified(execution_space, V_MASK);
+
+  lv_allocated = 1;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void FixGJFKokkos<DeviceType>::operator()(TagFixGJFFinalIntegrate, const int &i) const
+{
+  if (mask[i] & groupbit) {
+    KK_FLOAT m;
+    if (l_rmass_flag) m = rmass[i];
+    else              m = mass[type[i]];
+
+    // Eq. 24f: v += csq * dtfm * f
+    const KK_FLOAT dtfm = l_dtf / m;
+    v(i,0) += l_csq * dtfm * static_cast<KK_FLOAT>(f(i,0));
+    v(i,1) += l_csq * dtfm * static_cast<KK_FLOAT>(f(i,1));
+    v(i,2) += l_csq * dtfm * static_cast<KK_FLOAT>(f(i,2));
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void FixGJFKokkos<DeviceType>::end_of_step()
+{
+  // vhalf mode: swap v (Eq. 24f from this step) and lv (Eq. 24c from this step)
+  // after swap: v holds the half-step velocity; lv holds 24f for next step
+
+  const int nlocal = atom->nlocal;
+
+  atomKK->sync(execution_space, V_MASK | MASK_MASK);
+
+  v    = atomKK->k_v.view<DeviceType>();
+  mask = atomKK->k_mask.view<DeviceType>();
+
+  k_lv.sync<DeviceType>();
+  d_lv = k_lv.view<DeviceType>();
+
+  copymode = 1;
+  Kokkos::parallel_for(
+    Kokkos::RangePolicy<DeviceType, TagFixGJFEndOfStep>(0, nlocal), *this);
+  copymode = 0;
+
+  k_lv.modify<DeviceType>();
+  atomKK->modified(execution_space, V_MASK);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void FixGJFKokkos<DeviceType>::operator()(TagFixGJFEndOfStep, const int &i) const
+{
+  if (mask[i] & groupbit) {
+    // swap v and lv
+    const KK_FLOAT tmp0 = v(i,0);
+    const KK_FLOAT tmp1 = v(i,1);
+    const KK_FLOAT tmp2 = v(i,2);
+    v(i,0) = d_lv(i,0);
+    v(i,1) = d_lv(i,1);
+    v(i,2) = d_lv(i,2);
+    d_lv(i,0) = tmp0;
+    d_lv(i,1) = tmp1;
+    d_lv(i,2) = tmp2;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void FixGJFKokkos<DeviceType>::grow_arrays(int nmax)
+{
+  memoryKK->grow_kokkos(k_lv, lv, nmax, "fix_gjf:lv");
+  d_lv = k_lv.view<DeviceType>();
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void FixGJFKokkos<DeviceType>::copy_arrays(int i, int j, int /*delflag*/)
+{
+  k_lv.sync_host();
+  FixGJF::copy_arrays(i, j, 0);
+  k_lv.modify_host();
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void FixGJFKokkos<DeviceType>::pack_exchange_item(const int &mysend, int &offset,
+                                                   const bool & /*final*/) const
+{
+  const int i = d_exchange_sendlist(mysend);
+
+  int m = nsend + offset;
+  d_buf[mysend] = m;
+  d_buf[m++] = static_cast<double>(d_lv(i,0));
+  d_buf[m++] = static_cast<double>(d_lv(i,1));
+  d_buf[m++] = static_cast<double>(d_lv(i,2));
+  if (mysend == nsend - 1) d_count() = m;
+  offset = m - nsend;
+
+  const int j = d_copylist(mysend);
+  if (j > -1) {
+    d_lv(i,0) = d_lv(j,0);
+    d_lv(i,1) = d_lv(j,1);
+    d_lv(i,2) = d_lv(j,2);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+int FixGJFKokkos<DeviceType>::pack_exchange_kokkos(
+  const int &nsend, DAT::tdual_double_2d_lr &k_buf,
+  DAT::tdual_int_1d k_exchange_sendlist, DAT::tdual_int_1d k_copylist,
+  ExecutionSpace space)
+{
+  k_buf.sync<DeviceType>();
+  k_copylist.sync<DeviceType>();
+  k_exchange_sendlist.sync<DeviceType>();
+
+  d_buf = typename AT::t_double_1d_um(
+    k_buf.template view<DeviceType>().data(),
+    k_buf.extent(0) * k_buf.extent(1));
+  d_copylist = k_copylist.view<DeviceType>();
+  d_exchange_sendlist = k_exchange_sendlist.view<DeviceType>();
+  this->nsend = nsend;
+
+  k_lv.template sync<DeviceType>();
+  d_lv = k_lv.view<DeviceType>();
+  Kokkos::deep_copy(d_count, 0);
+
+  copymode = 1;
+  FixGJFKokkosPackExchangeFunctor<DeviceType> pack_exchange_functor(this);
+  Kokkos::parallel_scan(nsend, pack_exchange_functor);
+  copymode = 0;
+
+  k_buf.modify<DeviceType>();
+  if (space == Host) k_buf.sync_host();
+  else k_buf.sync_device();
+
+  k_lv.template modify<DeviceType>();
+
+  Kokkos::deep_copy(h_count, d_count);
+  return h_count();
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void FixGJFKokkos<DeviceType>::operator()(TagFixGJFUnpackExchange, const int &i) const
+{
+  const int index = d_indices(i);
+  if (index > -1) {
+    int m = d_buf[i];
+    if (i >= nrecv1)
+      m = nextrarecv1 + d_buf[nextrarecv1 + i - nrecv1];
+    d_lv(index,0) = static_cast<KK_FLOAT>(d_buf[m++]);
+    d_lv(index,1) = static_cast<KK_FLOAT>(d_buf[m++]);
+    d_lv(index,2) = static_cast<KK_FLOAT>(d_buf[m++]);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void FixGJFKokkos<DeviceType>::unpack_exchange_kokkos(
+  DAT::tdual_double_2d_lr &k_buf, DAT::tdual_int_1d &k_indices, int nrecv,
+  int nrecv1, int nextrarecv1, ExecutionSpace /*space*/)
+{
+  k_buf.sync<DeviceType>();
+  k_indices.sync<DeviceType>();
+
+  d_buf = typename AT::t_double_1d_um(
+    k_buf.template view<DeviceType>().data(),
+    k_buf.extent(0) * k_buf.extent(1));
+  d_indices = k_indices.view<DeviceType>();
+
+  this->nrecv1 = nrecv1;
+  this->nextrarecv1 = nextrarecv1;
+
+  k_lv.template sync<DeviceType>();
+  d_lv = k_lv.view<DeviceType>();
+  copymode = 1;
+  Kokkos::parallel_for(
+    Kokkos::RangePolicy<DeviceType, TagFixGJFUnpackExchange>(0, nrecv), *this);
+  copymode = 0;
+  k_lv.template modify<DeviceType>();
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+int FixGJFKokkos<DeviceType>::pack_exchange(int i, double *buf)
+{
+  // the base class only reads lv, so no modify_host() here
+
+  k_lv.sync_host();
+  return FixGJF::pack_exchange(i, buf);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+int FixGJFKokkos<DeviceType>::unpack_exchange(int nlocal, double *buf)
+{
+  k_lv.sync_host();
+  int m = FixGJF::unpack_exchange(nlocal, buf);
+  k_lv.modify_host();
+  return m;
+}
+
+/* ----------------------------------------------------------------------
+   pack values in local atom-based arrays for restart file
+   the base class reads the host copy, which may be stale after a
+   device-side exchange, so sync it first (read-only: no modify_host)
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+int FixGJFKokkos<DeviceType>::pack_restart(int i, double *buf)
+{
+  k_lv.sync_host();
+  return FixGJF::pack_restart(i, buf);
+}
+
+/* ----------------------------------------------------------------------
+   unpack values from atom->extra array to restart the fix
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void FixGJFKokkos<DeviceType>::unpack_restart(int nlocal, int nth)
+{
+  k_lv.sync_host();
+  FixGJF::unpack_restart(nlocal, nth);
+  k_lv.modify_host();
+}
+
+/* ---------------------------------------------------------------------- */
+
+namespace LAMMPS_NS {
+template class FixGJFKokkos<LMPDeviceType>;
+#ifdef LMP_KOKKOS_GPU
+template class FixGJFKokkos<LMPHostType>;
+#endif
+}
diff --git a/src/KOKKOS/fix_gjf_kokkos.h b/src/KOKKOS/fix_gjf_kokkos.h
new file mode 100644
index 00000000000..26642b8878e
--- /dev/null
+++ b/src/KOKKOS/fix_gjf_kokkos.h
@@ -0,0 +1,146 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef FIX_CLASS
+// clang-format off
+FixStyle(gjf/kk,FixGJFKokkos<LMPDeviceType>);
+FixStyle(gjf/kk/device,FixGJFKokkos<LMPDeviceType>);
+FixStyle(gjf/kk/host,FixGJFKokkos<LMPHostType>);
+// clang-format on
+#else
+
+// clang-format off
+#ifndef LMP_FIX_GJF_KOKKOS_H
+#define LMP_FIX_GJF_KOKKOS_H
+
+#include "fix_gjf.h"
+#include "kokkos_base.h"
+#include "kokkos_type.h"
+#include "Kokkos_Random.hpp"
+#include "rand_pool_wrap_kokkos.h"
+
+namespace LAMMPS_NS {
+
+struct TagFixGJFInitialIntegrate{};
+struct TagFixGJFFinalIntegrate{};
+struct TagFixGJFEndOfStep{};
+struct TagFixGJFUnpackExchange{};
+
+template<class DeviceType>
+class FixGJFKokkos : public FixGJF, public KokkosBase {
+ public:
+  typedef DeviceType device_type;
+  typedef ArrayTypes<DeviceType> AT;
+
+  FixGJFKokkos(class LAMMPS *, int, char **);
+  ~FixGJFKokkos() override;
+  void init() override;
+  void initial_integrate(int) override;
+  void final_integrate() override;
+  void end_of_step() override;
+  void grow_arrays(int) override;
+  void copy_arrays(int, int, int) override;
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagFixGJFInitialIntegrate, const int &) const;
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagFixGJFFinalIntegrate, const int &) const;
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagFixGJFEndOfStep, const int &) const;
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void pack_exchange_item(const int &, int &, const bool &) const;
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagFixGJFUnpackExchange, const int &) const;
+
+  int pack_exchange_kokkos(const int &nsend, DAT::tdual_double_2d_lr &buf,
+                           DAT::tdual_int_1d k_sendlist,
+                           DAT::tdual_int_1d k_copylist,
+                           ExecutionSpace space) override;
+
+  void unpack_exchange_kokkos(DAT::tdual_double_2d_lr &k_buf,
+                              DAT::tdual_int_1d &indices, int nrecv,
+                              int nrecv1, int nrecv1extra,
+                              ExecutionSpace space) override;
+
+  int pack_exchange(int, double *) override;
+  int unpack_exchange(int, double *) override;
+  int pack_restart(int, double *) override;
+  void unpack_restart(int, int) override;
+
+ protected:
+  int nrecv1, nextrarecv1;
+
+  // per-atom half-step velocity storage (replaces base class lv[][3])
+  DAT::ttransform_kkfloat_1d_3_lr k_lv;
+  typename AT::t_kkfloat_1d_3_lr d_lv;
+
+  typename AT::t_kkfloat_1d_3_lr x;
+  typename AT::t_kkacc_1d_3 f;
+  typename AT::t_kkfloat_1d_3 v;
+  typename AT::t_int_1d_randomread mask;
+  typename AT::t_int_1d_randomread type;
+  typename AT::t_kkfloat_1d_randomread rmass;
+  typename AT::t_kkfloat_1d_randomread mass;
+
+  int nsend;
+  typename AT::t_int_2d d_sendlist;
+  typename AT::t_double_1d_um d_buf;
+  typename AT::t_int_1d d_exchange_sendlist;
+  typename AT::t_int_1d d_copylist;
+  typename AT::t_int_1d d_indices;
+
+  typename AT::t_int_scalar d_count;
+  HAT::t_int_scalar h_count;
+
+  // cached integration constants (set in initial_integrate / final_integrate)
+  KK_FLOAT l_gjfc2, l_c1sqrt, l_c3sqrt, l_csq;
+  KK_FLOAT l_dtf, l_dt, l_tsqrt, l_t_period;
+  KK_FLOAT l_boltz, l_mvv2e, l_ftm2v;
+  int l_rmass_flag;
+
+#ifndef LMP_KOKKOS_DEBUG_RNG
+  Kokkos::Random_XorShift64_Pool<DeviceType> rand_pool;
+  typedef typename Kokkos::Random_XorShift64_Pool<DeviceType>::generator_type rand_type;
+#else
+  RandPoolWrap rand_pool;
+  typedef RandWrap rand_type;
+#endif
+};
+
+template<class DeviceType>
+struct FixGJFKokkosPackExchangeFunctor {
+  typedef DeviceType device_type;
+  typedef ArrayTypes<DeviceType> AT;
+  typedef int value_type;
+  FixGJFKokkos<DeviceType> c;
+  FixGJFKokkosPackExchangeFunctor(FixGJFKokkos<DeviceType>* c_ptr) : c(*c_ptr) {}
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator()(const int &i, int &offset, const bool &final) const {
+    c.pack_exchange_item(i, offset, final);
+  }
+};
+
+}    // namespace LAMMPS_NS
+
+#endif
+#endif
diff --git a/src/KOKKOS/fix_halt_kokkos.cpp b/src/KOKKOS/fix_halt_kokkos.cpp
new file mode 100644
index 00000000000..33dc962b833
--- /dev/null
+++ b/src/KOKKOS/fix_halt_kokkos.cpp
@@ -0,0 +1,103 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "fix_halt_kokkos.h"
+
+#include "atom_kokkos.h"
+#include "atom_masks.h"
+#include "neighbor_kokkos.h"
+
+#include <cmath>
+
+using namespace LAMMPS_NS;
+
+enum { BONDMAX, TLIMIT, DISKFREE, VARIABLE };
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+FixHaltKokkos<DeviceType>::FixHaltKokkos(LAMMPS *lmp, int narg, char **arg) :
+  FixHalt(lmp, narg, arg)
+{
+  kokkosable = 1;
+  atomKK = (AtomKokkos *) atom;
+  neighborKK = (NeighborKokkos *) neighbor;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = EMPTY_MASK;
+  datamask_modify = EMPTY_MASK;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void FixHaltKokkos<DeviceType>::end_of_step()
+{
+  if (attribute == VARIABLE)
+    atomKK->sync(Host, ALL_MASK);
+
+  FixHalt::end_of_step();
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+double FixHaltKokkos<DeviceType>::bondmax()
+{
+  atomKK->sync(execution_space, X_MASK);
+  neighborKK->k_bondlist.template sync<DeviceType>();
+
+  x = atomKK->k_x.template view<DeviceType>();
+  d_bondlist = neighborKK->k_bondlist.template view<DeviceType>();
+  int nbondlist = neighborKK->nbondlist;
+
+  KK_FLOAT maxone = 0.0;
+
+  if (nbondlist > 0) {
+    copymode = 1;
+    Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagFixHaltBondmax>(0, nbondlist),
+                            *this, Kokkos::Max<KK_FLOAT>(maxone));
+    copymode = 0;
+  }
+
+  // KK_FLOAT is float in single/mixed precision builds; widen for the Allreduce
+
+  double maxone_d = static_cast<double>(maxone);
+  double maxall;
+  MPI_Allreduce(&maxone_d, &maxall, 1, MPI_DOUBLE, MPI_MAX, world);
+
+  return sqrt(maxall);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void FixHaltKokkos<DeviceType>::operator()(TagFixHaltBondmax, const int &n, KK_FLOAT &maxone) const
+{
+  const int i1 = d_bondlist(n,0);
+  const int i2 = d_bondlist(n,1);
+  const KK_FLOAT delx = x(i1,0) - x(i2,0);
+  const KK_FLOAT dely = x(i1,1) - x(i2,1);
+  const KK_FLOAT delz = x(i1,2) - x(i2,2);
+  const KK_FLOAT rsq = delx*delx + dely*dely + delz*delz;
+  maxone = MAX(maxone,rsq);
+}
+
+namespace LAMMPS_NS {
+template class FixHaltKokkos<LMPDeviceType>;
+#ifdef LMP_KOKKOS_GPU
+template class FixHaltKokkos<LMPHostType>;
+#endif
+}
diff --git a/src/KOKKOS/fix_halt_kokkos.h b/src/KOKKOS/fix_halt_kokkos.h
new file mode 100644
index 00000000000..76990162468
--- /dev/null
+++ b/src/KOKKOS/fix_halt_kokkos.h
@@ -0,0 +1,60 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef FIX_CLASS
+// clang-format off
+FixStyle(halt/kk,FixHaltKokkos<LMPDeviceType>);
+FixStyle(halt/kk/device,FixHaltKokkos<LMPDeviceType>);
+FixStyle(halt/kk/host,FixHaltKokkos<LMPHostType>);
+// clang-format on
+#else
+
+// clang-format off
+#ifndef LMP_FIX_HALT_KOKKOS_H
+#define LMP_FIX_HALT_KOKKOS_H
+
+#include "fix_halt.h"
+#include "kokkos_type.h"
+
+namespace LAMMPS_NS {
+
+struct TagFixHaltBondmax{};
+
+template<class DeviceType>
+class FixHaltKokkos : public FixHalt {
+ public:
+  typedef DeviceType device_type;
+  typedef ArrayTypes<DeviceType> AT;
+
+  FixHaltKokkos(class LAMMPS *, int, char **);
+  ~FixHaltKokkos() override = default;
+  void end_of_step() override;
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagFixHaltBondmax, const int &, KK_FLOAT &) const;
+
+ protected:
+  double bondmax() override;
+
+ private:
+  typename AT::t_kkfloat_1d_3_lr_randomread x;
+  typename AT::t_int_2d_lr d_bondlist;
+
+  class NeighborKokkos *neighborKK;
+};
+
+}
+
+#endif
+#endif
diff --git a/src/KOKKOS/fix_heat_kokkos.cpp b/src/KOKKOS/fix_heat_kokkos.cpp
new file mode 100644
index 00000000000..4eb1039d314
--- /dev/null
+++ b/src/KOKKOS/fix_heat_kokkos.cpp
@@ -0,0 +1,194 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "fix_heat_kokkos.h"
+
+#include "atom_kokkos.h"
+#include "atom_masks.h"
+#include "error.h"
+#include "force.h"
+#include "input.h"
+#include "kokkos_base.h"
+#include "modify.h"
+#include "region.h"
+#include "update.h"
+#include "variable.h"
+
+#include <cmath>
+
+using namespace LAMMPS_NS;
+using namespace FixConst;
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+FixHeatKokkos<DeviceType>::FixHeatKokkos(LAMMPS *lmp, int narg, char **arg) :
+  FixHeat(lmp, narg, arg)
+{
+  kokkosable = 1;
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = EMPTY_MASK;
+  datamask_modify = EMPTY_MASK;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void FixHeatKokkos<DeviceType>::init()
+{
+  // the base class init() sums the group mass on the host
+
+  atomKK->sync(Host, MASK_MASK | TYPE_MASK | RMASS_MASK);
+
+  FixHeat::init();
+
+  if (region && !dynamic_cast<KokkosBase*>(region))
+    error->all(FLERR, "Cannot use fix heat/kk with region style {} that has no KOKKOS support",
+               region->style);
+
+  // evaluating a per-atom heat variable is a host-only concept; supporting it
+  // would force per-atom host/device transfers every heat step
+
+  if (hstyle == ATOM)
+    error->all(FLERR, "Fix heat/kk does not (yet) support an atom-style variable as heat flux");
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void FixHeatKokkos<DeviceType>::end_of_step()
+{
+  // evaluate equal-style variable on the host
+
+  if (hstyle == EQUAL) {
+    modify->clearstep_compute();
+    heat_input = input->variable->compute_equal(hvar);
+    modify->addstep_compute(update->ntimestep + nevery);
+  }
+
+  atomKK->sync(execution_space, V_MASK | MASK_MASK | RMASS_MASK | TYPE_MASK);
+
+  v = atomKK->k_v.view<DeviceType>();
+  mask = atomKK->k_mask.view<DeviceType>();
+  l_rmass_flag = (atom->rmass != nullptr) ? 1 : 0;
+  if (l_rmass_flag) {
+    rmass = atomKK->k_rmass.view<DeviceType>();
+  } else {
+    atomKK->k_mass.sync<DeviceType>();
+    mass = atomKK->k_mass.view<DeviceType>();
+    type = atomKK->k_type.view<DeviceType>();
+  }
+  const int nlocal = atom->nlocal;
+
+  // with a region, additionally restrict all sums to atoms currently inside
+  // it, and use the mass of those atoms in place of the static group mass
+
+  DAT::tdual_int_1d k_match;
+  l_region_flag = (region != nullptr) ? 1 : 0;
+  if (l_region_flag) {
+    region->prematch();
+    KokkosBase *regionKKBase = dynamic_cast<KokkosBase*>(region);
+    k_match = DAT::tdual_int_1d("heat:k_match", nlocal);
+    regionKKBase->match_all_kokkos(groupbit, k_match);
+    k_match.template sync<DeviceType>();
+    d_match = k_match.template view<DeviceType>();
+  }
+
+  // group momentum, twice the unscaled kinetic energy sum, and group mass,
+  // reduced on the device (mirrors Group::vcm() + Group::ke() + Group::mass())
+
+  double result[5], all[5];
+  copymode = 1;
+  Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType,TagFixHeatKE>(0,nlocal),*this,result);
+  copymode = 0;
+  MPI_Allreduce(result,all,5,MPI_DOUBLE,MPI_SUM,world);
+
+  if (l_region_flag) {
+    masstotal = all[4];
+    if (masstotal == 0.0) error->all(FLERR, "Fix heat group has no atoms");
+  }
+
+  double vcm[3];
+  vcm[0] = all[0]/masstotal;
+  vcm[1] = all[1]/masstotal;
+  vcm[2] = all[2]/masstotal;
+  const double ke = 0.5 * force->mvv2e * all[3] * force->ftm2v;
+  const double vcmsq = vcm[0]*vcm[0] + vcm[1]*vcm[1] + vcm[2]*vcm[2];
+
+  // add heat via scale factor on velocities
+  // scale = velocity scale factor to accomplish eflux change in energy
+  // vsub = velocity subtracted from each atom to preserve momentum
+  // overall KE cannot go negative
+
+  const double heat = heat_input * nevery * update->dt * force->ftm2v;
+  const double escale =
+    (ke + heat - 0.5*vcmsq*masstotal) / (ke - 0.5*vcmsq*masstotal);
+  if (escale < 0.0) error->all(FLERR, "Fix heat kinetic energy went negative");
+  scale = sqrt(escale);
+
+  l_scale = static_cast<KK_FLOAT>(scale);
+  l_vsub[0] = static_cast<KK_FLOAT>((scale - 1.0)*vcm[0]);
+  l_vsub[1] = static_cast<KK_FLOAT>((scale - 1.0)*vcm[1]);
+  l_vsub[2] = static_cast<KK_FLOAT>((scale - 1.0)*vcm[2]);
+
+  copymode = 1;
+  Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType,TagFixHeatApply>(0,nlocal),*this);
+  copymode = 0;
+
+  atomKK->modified(execution_space, V_MASK);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void FixHeatKokkos<DeviceType>::operator()(TagFixHeatKE, const int &i, value_type result) const
+{
+  if ((mask[i] & groupbit) && (!l_region_flag || d_match[i])) {
+    const KK_FLOAT massone = l_rmass_flag ? rmass[i] : mass[type[i]];
+    const KK_FLOAT v0 = v(i,0);
+    const KK_FLOAT v1 = v(i,1);
+    const KK_FLOAT v2 = v(i,2);
+    result[0] += static_cast<double>(massone * v0);
+    result[1] += static_cast<double>(massone * v1);
+    result[2] += static_cast<double>(massone * v2);
+    result[3] += static_cast<double>(massone * (v0*v0 + v1*v1 + v2*v2));
+    result[4] += static_cast<double>(massone);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void FixHeatKokkos<DeviceType>::operator()(TagFixHeatApply, const int &i) const
+{
+  if ((mask[i] & groupbit) && (!l_region_flag || d_match[i])) {
+    v(i,0) = l_scale * v(i,0) - l_vsub[0];
+    v(i,1) = l_scale * v(i,1) - l_vsub[1];
+    v(i,2) = l_scale * v(i,2) - l_vsub[2];
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+namespace LAMMPS_NS {
+template class FixHeatKokkos<LMPDeviceType>;
+#ifdef LMP_KOKKOS_GPU
+template class FixHeatKokkos<LMPHostType>;
+#endif
+}
diff --git a/src/KOKKOS/fix_heat_kokkos.h b/src/KOKKOS/fix_heat_kokkos.h
new file mode 100644
index 00000000000..9a27f1a42da
--- /dev/null
+++ b/src/KOKKOS/fix_heat_kokkos.h
@@ -0,0 +1,73 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef FIX_CLASS
+// clang-format off
+FixStyle(heat/kk,FixHeatKokkos<LMPDeviceType>);
+FixStyle(heat/kk/device,FixHeatKokkos<LMPDeviceType>);
+FixStyle(heat/kk/host,FixHeatKokkos<LMPHostType>);
+// clang-format on
+#else
+
+// clang-format off
+#ifndef LMP_FIX_HEAT_KOKKOS_H
+#define LMP_FIX_HEAT_KOKKOS_H
+
+#include "fix_heat.h"
+#include "kokkos_type.h"
+
+namespace LAMMPS_NS {
+
+struct TagFixHeatKE{};
+struct TagFixHeatApply{};
+
+template<class DeviceType>
+class FixHeatKokkos : public FixHeat {
+ public:
+  typedef DeviceType device_type;
+  typedef ArrayTypes<DeviceType> AT;
+  typedef double value_type[];
+  const int value_count = 5;
+
+  FixHeatKokkos(class LAMMPS *, int, char **);
+  ~FixHeatKokkos() override = default;
+  void init() override;
+  void end_of_step() override;
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagFixHeatKE, const int &, value_type) const;
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagFixHeatApply, const int &) const;
+
+ private:
+  typename AT::t_kkfloat_1d_3 v;
+  typename AT::t_int_1d_randomread mask;
+  typename AT::t_int_1d_randomread type;
+  typename AT::t_kkfloat_1d_randomread rmass;
+  typename AT::t_kkfloat_1d_randomread mass;
+  typename AT::t_int_1d_randomread d_match;
+
+  // set before each kernel launch
+  int l_rmass_flag;
+  int l_region_flag;
+  KK_FLOAT l_scale;
+  KK_FLOAT l_vsub[3];
+};
+
+}    // namespace LAMMPS_NS
+
+#endif
+#endif
diff --git a/src/KOKKOS/fix_langevin_kokkos.cpp b/src/KOKKOS/fix_langevin_kokkos.cpp
index e826868bb16..212d746df11 100644
--- a/src/KOKKOS/fix_langevin_kokkos.cpp
+++ b/src/KOKKOS/fix_langevin_kokkos.cpp
@@ -22,6 +22,7 @@
 #include "force.h"
 #include "group.h"
 #include "input.h"
+#include "kokkos.h"
 #include "math_extra_kokkos.h"
 #include "memory_kokkos.h"
 #include "modify.h"
@@ -109,6 +110,11 @@ void FixLangevinKokkos<DeviceType>::init()
 {
   FixLangevin::init();
 
+  // when a temperature bias is removed, the bias compute runs on the device
+  // only if it is a KOKKOS style; otherwise each step forces a host/device sync
+  if (tbiasflag == BIAS)
+    KokkosLMP::warn_nonkokkos_compute(lmp, style, temperature, "temperature");
+
   if (oflag) {
     // oflag thermostats rotational dof via omega on finite-size spheres.
     // Extend datamasks so torque / omega / radius are synced to/from device.
@@ -362,7 +368,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int /*vflag*/)
   atomKK->modified(execution_space,datamask_modify);
 
   if (tbiasflag == BIAS) {
-    if (temperature->kokkosable) temperature->restore_bias_all();
+    if (temperature->kokkosable) temperature->restore_bias_all_kk();
     else {
       atomKK->sync(temperature->execution_space,temperature->datamask_read);
       temperature->restore_bias_all();
diff --git a/src/KOKKOS/fix_minimize_kokkos.cpp b/src/KOKKOS/fix_minimize_kokkos.cpp
index b1d423c89d7..741e46e7fc9 100644
--- a/src/KOKKOS/fix_minimize_kokkos.cpp
+++ b/src/KOKKOS/fix_minimize_kokkos.cpp
@@ -31,6 +31,12 @@ FixMinimizeKokkos::FixMinimizeKokkos(LAMMPS *lmp, int narg, char **arg) :
 {
   kokkosable = 1;
   atomKK = (AtomKokkos *) atom;
+
+  // this fix only stores per-atom data of its own; it syncs the atom data it
+  // touches itself, so Modify must not sync or invalidate any of it
+
+  datamask_read = EMPTY_MASK;
+  datamask_modify = EMPTY_MASK;
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/KOKKOS/fix_nh_kokkos.cpp b/src/KOKKOS/fix_nh_kokkos.cpp
index 0e8948de7ce..bc21f6bbbb5 100644
--- a/src/KOKKOS/fix_nh_kokkos.cpp
+++ b/src/KOKKOS/fix_nh_kokkos.cpp
@@ -26,6 +26,7 @@
 #include "error.h"
 #include "force.h"
 #include "irregular.h"
+#include "kokkos.h"
 #include "kspace.h"
 #include "neighbor.h"
 #include "update.h"
@@ -67,6 +68,12 @@ void FixNHKokkos<DeviceType>::init()
 {
   FixNH::init();
 
+  // warn if the temperature compute is not a KOKKOS style (e.g. set via
+  // fix_modify temp to a non-kk compute): correct but forces per-step syncs.
+  // the pressure compute has no /kk variant, so it is not checked.
+
+  KokkosLMP::warn_nonkokkos_compute(lmp, style, temperature, "temperature");
+
   atomKK->k_mass.modify_host();
   atomKK->k_mass.sync<DeviceType>();
 }
@@ -80,10 +87,14 @@ void FixNHKokkos<DeviceType>::setup(int /*vflag*/)
 {
   // tdof needed by compute_temp_target()
 
-  atomKK->sync(temperature->execution_space,temperature->datamask_read);
-  t_current = temperature->compute_scalar();
-  atomKK->modified(temperature->execution_space,temperature->datamask_modify);
-  atomKK->sync(execution_space,temperature->datamask_modify);
+  if (temperature->kokkosable)
+    t_current = temperature->compute_scalar();
+  else {
+    atomKK->sync(temperature->execution_space,temperature->datamask_read);
+    t_current = temperature->compute_scalar();
+    atomKK->modified(temperature->execution_space,temperature->datamask_modify);
+    atomKK->sync(execution_space,temperature->datamask_modify);
+  }
 
   tdof = temperature->dof;
 
@@ -106,10 +117,14 @@ void FixNHKokkos<DeviceType>::setup(int /*vflag*/)
       if (p_temp_flag) {
         t0 = p_temp;
       } else {
-        atomKK->sync(temperature->execution_space,temperature->datamask_read);
-        t0 = temperature->compute_scalar();
-        atomKK->modified(temperature->execution_space,temperature->datamask_modify);
-        atomKK->sync(execution_space,temperature->datamask_modify);
+        if (temperature->kokkosable)
+          t0 = temperature->compute_scalar();
+        else {
+          atomKK->sync(temperature->execution_space,temperature->datamask_read);
+          t0 = temperature->compute_scalar();
+          atomKK->modified(temperature->execution_space,temperature->datamask_modify);
+          atomKK->sync(execution_space,temperature->datamask_modify);
+        }
         if (t0 < EPSILON)
           error->all(FLERR,"Current temperature too close to zero, consider using ptemp keyword");
       }
@@ -119,10 +134,14 @@ void FixNHKokkos<DeviceType>::setup(int /*vflag*/)
 
   if (pstat_flag) compute_press_target();
 
-  atomKK->sync(temperature->execution_space,temperature->datamask_read);
-  t_current = temperature->compute_scalar();
-  atomKK->modified(temperature->execution_space,temperature->datamask_modify);
-  atomKK->sync(execution_space,temperature->datamask_modify);
+  if (temperature->kokkosable)
+    t_current = temperature->compute_scalar();
+  else {
+    atomKK->sync(temperature->execution_space,temperature->datamask_read);
+    t_current = temperature->compute_scalar();
+    atomKK->modified(temperature->execution_space,temperature->datamask_modify);
+    atomKK->sync(execution_space,temperature->datamask_modify);
+  }
 
   tdof = temperature->dof;
 
@@ -200,8 +219,10 @@ void FixNHKokkos<DeviceType>::initial_integrate(int /*vflag*/)
   // compute appropriately coupled elements of mvv_current
 
   if (pstat_flag) {
-    atomKK->sync(temperature->execution_space,temperature->datamask_read);
-    atomKK->sync(pressure->execution_space,pressure->datamask_read);
+    if (!temperature->kokkosable)
+      atomKK->sync(temperature->execution_space,temperature->datamask_read);
+    if (!pressure->kokkosable)
+      atomKK->sync(pressure->execution_space,pressure->datamask_read);
     if (pstyle == ISO) {
       temperature->compute_scalar();
       pressure->compute_scalar();
@@ -209,10 +230,14 @@ void FixNHKokkos<DeviceType>::initial_integrate(int /*vflag*/)
       temperature->compute_vector();
       pressure->compute_vector();
     }
-    atomKK->modified(temperature->execution_space,temperature->datamask_modify);
-    atomKK->modified(pressure->execution_space,pressure->datamask_modify);
-    atomKK->sync(execution_space,temperature->datamask_modify);
-    atomKK->sync(execution_space,pressure->datamask_modify);
+    if (!temperature->kokkosable) {
+      atomKK->modified(temperature->execution_space,temperature->datamask_modify);
+      atomKK->sync(execution_space,temperature->datamask_modify);
+    }
+    if (!pressure->kokkosable) {
+      atomKK->modified(pressure->execution_space,pressure->datamask_modify);
+      atomKK->sync(execution_space,pressure->datamask_modify);
+    }
     couple();
     pressure->addstep(update->ntimestep+1);
   }
@@ -256,10 +281,14 @@ void FixNHKokkos<DeviceType>::final_integrate()
   //     since temp->compute() in initial_integrate()
 
   if (which == BIAS && neighbor->ago == 0) {
-    atomKK->sync(temperature->execution_space,temperature->datamask_read);
-    t_current = temperature->compute_scalar();
-    atomKK->modified(temperature->execution_space,temperature->datamask_modify);
-    atomKK->sync(execution_space,temperature->datamask_modify);
+    if (temperature->kokkosable)
+      t_current = temperature->compute_scalar();
+    else {
+      atomKK->sync(temperature->execution_space,temperature->datamask_read);
+      t_current = temperature->compute_scalar();
+      atomKK->modified(temperature->execution_space,temperature->datamask_modify);
+      atomKK->sync(execution_space,temperature->datamask_modify);
+    }
   }
 
   if (pstat_flag) nh_v_press();
@@ -267,27 +296,40 @@ void FixNHKokkos<DeviceType>::final_integrate()
   // compute new T,P after velocities rescaled by nh_v_press()
   // compute appropriately coupled elements of mvv_current
 
-  atomKK->sync(temperature->execution_space,temperature->datamask_read);
-  t_current = temperature->compute_scalar();
-  atomKK->modified(temperature->execution_space,temperature->datamask_modify);
-  atomKK->sync(execution_space,temperature->datamask_modify);
+  if (temperature->kokkosable)
+    t_current = temperature->compute_scalar();
+  else {
+    atomKK->sync(temperature->execution_space,temperature->datamask_read);
+    t_current = temperature->compute_scalar();
+    atomKK->modified(temperature->execution_space,temperature->datamask_modify);
+    atomKK->sync(execution_space,temperature->datamask_modify);
+  }
   tdof = temperature->dof;
 
   if (pstat_flag) {
     if (pstyle == ISO) {
-      atomKK->sync(pressure->execution_space,pressure->datamask_read);
+      if (!pressure->kokkosable)
+        atomKK->sync(pressure->execution_space,pressure->datamask_read);
       pressure->compute_scalar();
-      atomKK->modified(pressure->execution_space,pressure->datamask_modify);
-      atomKK->sync(execution_space,pressure->datamask_modify);
+      if (!pressure->kokkosable) {
+        atomKK->modified(pressure->execution_space,pressure->datamask_modify);
+        atomKK->sync(execution_space,pressure->datamask_modify);
+      }
     } else {
-      atomKK->sync(temperature->execution_space,temperature->datamask_read);
-      atomKK->sync(pressure->execution_space,pressure->datamask_read);
+      if (!temperature->kokkosable)
+        atomKK->sync(temperature->execution_space,temperature->datamask_read);
+      if (!pressure->kokkosable)
+        atomKK->sync(pressure->execution_space,pressure->datamask_read);
       temperature->compute_vector();
       pressure->compute_vector();
-      atomKK->modified(temperature->execution_space,temperature->datamask_modify);
-      atomKK->modified(pressure->execution_space,pressure->datamask_modify);
-      atomKK->sync(execution_space,temperature->datamask_modify);
-      atomKK->sync(execution_space,pressure->datamask_modify);
+      if (!temperature->kokkosable) {
+        atomKK->modified(temperature->execution_space,temperature->datamask_modify);
+        atomKK->sync(execution_space,temperature->datamask_modify);
+      }
+      if (!pressure->kokkosable) {
+        atomKK->modified(pressure->execution_space,pressure->datamask_modify);
+        atomKK->sync(execution_space,pressure->datamask_modify);
+      }
     }
     couple();
     pressure->addstep(update->ntimestep+1);
@@ -325,13 +367,17 @@ void FixNHKokkos<DeviceType>::remap()
 
   if (allremap) domainKK->x2lamda(nlocal);
   else {
-    for ( int i = 0; i < nlocal; i++)
-      if (mask[i] & dilate_group_bit) {
-        auto h_x = atomKK->k_x.view_host();
-        atomKK->sync(Host,X_MASK);
+    // this loop runs on the host, so it needs the host side of both arrays:
+    // "mask" is the view for the execution space, and reading it here is an
+    // access to device memory from host code.  Sync once for the whole loop
+    // rather than once per atom as well.
+    atomKK->sync(Host,X_MASK|MASK_MASK);
+    auto h_x = atomKK->k_x.view_host();
+    auto h_mask = atomKK->k_mask.view_host();
+    for (int i = 0; i < nlocal; i++)
+      if (h_mask[i] & dilate_group_bit)
         domainKK->x2lamda(&h_x(i,0), &h_x(i,0));
-        atomKK->modified(Host,X_MASK);
-      }
+    atomKK->modified(Host,X_MASK);
   }
 
   if (rfix.size() > 0)
@@ -476,13 +522,17 @@ void FixNHKokkos<DeviceType>::remap()
 
   if (allremap) domainKK->lamda2x(nlocal);
   else {
-    for ( int i = 0; i < nlocal; i++)
-      if (mask[i] & dilate_group_bit) {
-        auto h_x = atomKK->k_x.view_host();
-        atomKK->sync(Host,X_MASK);
+    // this loop runs on the host, so it needs the host side of both arrays:
+    // "mask" is the view for the execution space, and reading it here is an
+    // access to device memory from host code.  Sync once for the whole loop
+    // rather than once per atom as well.
+    atomKK->sync(Host,X_MASK|MASK_MASK);
+    auto h_x = atomKK->k_x.view_host();
+    auto h_mask = atomKK->k_mask.view_host();
+    for (int i = 0; i < nlocal; i++)
+      if (h_mask[i] & dilate_group_bit)
         domainKK->lamda2x(&h_x(i,0), &h_x(i,0));
-        atomKK->modified(Host,X_MASK);
-      }
+    atomKK->modified(Host,X_MASK);
   }
 
   // for (auto &ifix : rfix) ifix->deform(1);
@@ -618,7 +668,6 @@ template<class DeviceType>
 void FixNHKokkos<DeviceType>::nve_x()
 {
   atomKK->sync(execution_space,X_MASK | V_MASK | MASK_MASK);
-  atomKK->modified(execution_space,X_MASK);
 
   x = atomKK->k_x.view<DeviceType>();
   v = atomKK->k_v.view<DeviceType>();
@@ -631,6 +680,12 @@ void FixNHKokkos<DeviceType>::nve_x()
   copymode = 1;
   Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagFixNH_nve_x>(0,nlocal),*this);
   copymode = 0;
+
+  // claim the coordinates after the kernel has written them, not before: a
+  // claim made up front can be taken by a copy that runs in between, which
+  // leaves the coordinates this kernel writes unclaimed
+
+  atomKK->modified(execution_space,X_MASK);
 }
 
 template<class DeviceType>
diff --git a/src/KOKKOS/fix_nh_sphere_kokkos.cpp b/src/KOKKOS/fix_nh_sphere_kokkos.cpp
index 766310e7772..d40077a2e9d 100644
--- a/src/KOKKOS/fix_nh_sphere_kokkos.cpp
+++ b/src/KOKKOS/fix_nh_sphere_kokkos.cpp
@@ -49,7 +49,6 @@ FixNHSphereKokkos<DeviceType>::FixNHSphereKokkos(LAMMPS *lmp, int narg, char **a
     }
     iarg++;
   }
-  fprintf(stderr, "flags dipole %d  dlm %d\n", this->dipole_flag, this->dlm_flag);
 
 }
 
@@ -58,8 +57,9 @@ FixNHSphereKokkos<DeviceType>::FixNHSphereKokkos(LAMMPS *lmp, int narg, char **a
 template <class DeviceType>
 void FixNHSphereKokkos<DeviceType>::init()
 {
-  // check that all group particles are finite-size
+  // check that all group particles are finite-size, on the host copies
 
+  this->atomKK->sync(Host, RADIUS_MASK | MASK_MASK);
   double *radius = this->atom->radius;
   int *mask = this->atom->mask;
   int nlocal = this->atom->nlocal;
diff --git a/src/KOKKOS/fix_nve_asphere_noforce_kokkos.cpp b/src/KOKKOS/fix_nve_asphere_noforce_kokkos.cpp
new file mode 100644
index 00000000000..93f4f2c2b80
--- /dev/null
+++ b/src/KOKKOS/fix_nve_asphere_noforce_kokkos.cpp
@@ -0,0 +1,151 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "fix_nve_asphere_noforce_kokkos.h"
+
+#include "atom_kokkos.h"
+#include "atom_masks.h"
+#include "error.h"
+#include "math_extra_kokkos.h"
+#include "update.h"
+
+using namespace LAMMPS_NS;
+
+static constexpr double INERTIA = 0.2;    // moment of inertia prefactor for ellipsoid
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+FixNVEAsphereNoforceKokkos<DeviceType>::FixNVEAsphereNoforceKokkos(LAMMPS *lmp, int narg,
+                                                                  char **arg) :
+  FixNVEAsphereNoforce(lmp, narg, arg)
+{
+  kokkosable = 1;
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+
+  datamask_read = EMPTY_MASK;
+  datamask_modify = EMPTY_MASK;
+
+  avecEllipKK = dynamic_cast<AtomVecEllipsoidKokkos *>(atom->style_match("ellipsoid"));
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void FixNVEAsphereNoforceKokkos<DeviceType>::cleanup_copy()
+{
+  id = style = nullptr;
+  vatom = nullptr;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void FixNVEAsphereNoforceKokkos<DeviceType>::init()
+{
+  FixNVEAsphereNoforce::init();
+
+  // AtomVecEllipsoidKokkos has no bonus_super array, so the superellipsoid
+  // branch of the base style has no device counterpart
+
+  if (atom->superellipsoid_flag)
+    error->all(FLERR,"Cannot (yet) use superellipsoid particles with "
+               "fix nve/asphere/noforce/kk");
+
+  if (utils::strmatch(update->integrate_style,"^respa"))
+    error->all(FLERR,"Cannot (yet) use respa with fix nve/asphere/noforce/kk");
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void FixNVEAsphereNoforceKokkos<DeviceType>::initial_integrate(int /*vflag*/)
+{
+  atomKK->sync(execution_space, X_MASK | V_MASK | ANGMOM_MASK | RMASS_MASK |
+                                ELLIPSOID_MASK | BONUS_MASK | MASK_MASK);
+
+  bonus = avecEllipKK->k_bonus.view<DeviceType>();
+  ellipsoid = atomKK->k_ellipsoid.view<DeviceType>();
+
+  x = atomKK->k_x.view<DeviceType>();
+  v = atomKK->k_v.view<DeviceType>();
+  angmom = atomKK->k_angmom.view<DeviceType>();
+  rmass = atomKK->k_rmass.view<DeviceType>();
+  mask = atomKK->k_mask.view<DeviceType>();
+
+  int nlocal = atom->nlocal;
+  if (igroup == atom->firstgroup) nlocal = atom->nfirst;
+
+  FixNVEAsphereNoforceKokkosInitialIntegrateFunctor<DeviceType> functor(this);
+  Kokkos::parallel_for(nlocal,functor);
+
+  // richardson() reads angmom and writes only the bonus quaternion
+
+  atomKK->modified(execution_space, X_MASK | ELLIPSOID_MASK | BONUS_MASK);
+}
+
+/* ----------------------------------------------------------------------
+   update positions and quaternions, but leave v and angmom alone: this fix
+   is fix nve/asphere without the force and torque half-kicks
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void FixNVEAsphereNoforceKokkos<DeviceType>::initial_integrate_item(const int i) const
+{
+  const KK_FLOAT dtv_kk = static_cast<KK_FLOAT>(dtv);
+  const KK_FLOAT dtq_kk = static_cast<KK_FLOAT>(dtq);
+  KK_FLOAT inertia[3], omega[3], angm[3];
+  double *shape, *quat;
+
+  if (mask(i) & groupbit) {
+    x(i,0) += dtv_kk * v(i,0);
+    x(i,1) += dtv_kk * v(i,1);
+    x(i,2) += dtv_kk * v(i,2);
+
+    // principal moments of inertia
+
+    quat = bonus(ellipsoid(i)).quat;
+    shape = bonus(ellipsoid(i)).shape;
+
+    inertia[0] = static_cast<KK_FLOAT>(INERTIA*static_cast<double>(rmass(i)) *
+                 (shape[1]*shape[1] + shape[2]*shape[2]));
+    inertia[1] = static_cast<KK_FLOAT>(INERTIA*static_cast<double>(rmass(i)) *
+                 (shape[0]*shape[0] + shape[2]*shape[2]));
+    inertia[2] = static_cast<KK_FLOAT>(INERTIA*static_cast<double>(rmass(i)) *
+                 (shape[0]*shape[0] + shape[1]*shape[1]));
+
+    // compute omega at 1/2 step from angmom at 1/2 step and current q
+    // update quaternion a full step via Richardson iteration
+    // returns new normalized quaternion
+
+    angm[0] = angmom(i,0);
+    angm[1] = angmom(i,1);
+    angm[2] = angmom(i,2);
+
+    MathExtraKokkos::mq_to_omega(angm, quat, inertia, omega);
+    MathExtraKokkos::richardson(quat, angm, omega, inertia, dtq_kk);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+namespace LAMMPS_NS {
+template class FixNVEAsphereNoforceKokkos<LMPDeviceType>;
+#ifdef LMP_KOKKOS_GPU
+template class FixNVEAsphereNoforceKokkos<LMPHostType>;
+#endif
+}
diff --git a/src/KOKKOS/fix_nve_asphere_noforce_kokkos.h b/src/KOKKOS/fix_nve_asphere_noforce_kokkos.h
new file mode 100644
index 00000000000..aaf1db1feb2
--- /dev/null
+++ b/src/KOKKOS/fix_nve_asphere_noforce_kokkos.h
@@ -0,0 +1,76 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef FIX_CLASS
+// clang-format off
+FixStyle(nve/asphere/noforce/kk,FixNVEAsphereNoforceKokkos<LMPDeviceType>);
+FixStyle(nve/asphere/noforce/kk/device,FixNVEAsphereNoforceKokkos<LMPDeviceType>);
+FixStyle(nve/asphere/noforce/kk/host,FixNVEAsphereNoforceKokkos<LMPHostType>);
+// clang-format on
+#else
+
+// clang-format off
+#ifndef LMP_FIX_NVE_ASPHERE_NOFORCE_KOKKOS_H
+#define LMP_FIX_NVE_ASPHERE_NOFORCE_KOKKOS_H
+
+#include "fix_nve_asphere_noforce.h"
+
+#include "atom_vec_ellipsoid_kokkos.h"
+#include "kokkos_type.h"
+
+namespace LAMMPS_NS {
+
+template<class DeviceType>
+class FixNVEAsphereNoforceKokkos : public FixNVEAsphereNoforce {
+ public:
+  typedef DeviceType device_type;
+  typedef ArrayTypes<DeviceType> AT;
+
+  FixNVEAsphereNoforceKokkos(class LAMMPS *, int, char **);
+
+  void cleanup_copy();
+  void init() override;
+  void initial_integrate(int) override;
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void initial_integrate_item(const int i) const;
+
+ private:
+  class AtomVecEllipsoidKokkos *avecEllipKK;
+  typename AtomVecEllipsoidKokkosBonusArray<DeviceType>::t_bonus_1d bonus;
+  typename AT::t_int_1d ellipsoid;
+  typename AT::t_kkfloat_1d_3_lr x;
+  typename AT::t_kkfloat_1d_3 v;
+  typename AT::t_kkfloat_1d_3 angmom;
+  typename AT::t_kkfloat_1d rmass;
+  typename AT::t_int_1d mask;
+};
+
+template<class DeviceType>
+struct FixNVEAsphereNoforceKokkosInitialIntegrateFunctor {
+  typedef DeviceType device_type;
+  FixNVEAsphereNoforceKokkos<DeviceType> c;
+  FixNVEAsphereNoforceKokkosInitialIntegrateFunctor(FixNVEAsphereNoforceKokkos<DeviceType> *c_ptr):
+    c(*c_ptr) { c.cleanup_copy(); }
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator()(const int i) const {
+    c.initial_integrate_item(i);
+  }
+};
+
+}
+
+#endif
+#endif
diff --git a/src/KOKKOS/fix_nve_kokkos.cpp b/src/KOKKOS/fix_nve_kokkos.cpp
index a00de30cfbb..913403e240b 100644
--- a/src/KOKKOS/fix_nve_kokkos.cpp
+++ b/src/KOKKOS/fix_nve_kokkos.cpp
@@ -84,12 +84,12 @@ void FixNVEKokkos<DeviceType>::initial_integrate_item(int i) const
   const KK_FLOAT dtv_kk = static_cast<KK_FLOAT>(dtv);
   if (mask[i] & groupbit) {
     const KK_FLOAT dtfm = dtf_kk / mass[type[i]];
-    v(i,0) += dtfm * static_cast<KK_FLOAT>(f(i,0));
-    v(i,1) += dtfm * static_cast<KK_FLOAT>(f(i,1));
-    v(i,2) += dtfm * static_cast<KK_FLOAT>(f(i,2));
-    x(i,0) += dtv_kk * v(i,0);
-    x(i,1) += dtv_kk * v(i,1);
-    x(i,2) += dtv_kk * v(i,2);
+    v(i,0) = Kokkos::fma(dtfm, static_cast<KK_FLOAT>(f(i,0)), v(i,0));
+    v(i,1) = Kokkos::fma(dtfm, static_cast<KK_FLOAT>(f(i,1)), v(i,1));
+    v(i,2) = Kokkos::fma(dtfm, static_cast<KK_FLOAT>(f(i,2)), v(i,2));
+    x(i,0) = Kokkos::fma(dtv_kk, v(i,0), x(i,0));
+    x(i,1) = Kokkos::fma(dtv_kk, v(i,1), x(i,1));
+    x(i,2) = Kokkos::fma(dtv_kk, v(i,2), x(i,2));
   }
 }
 
@@ -102,12 +102,12 @@ void FixNVEKokkos<DeviceType>::initial_integrate_rmass_item(int i) const
   const KK_FLOAT dtv_kk = static_cast<KK_FLOAT>(dtv);
   if (mask[i] & groupbit) {
     const KK_FLOAT dtfm = dtf_kk / rmass[i];
-    v(i,0) += dtfm * static_cast<KK_FLOAT>(f(i,0));
-    v(i,1) += dtfm * static_cast<KK_FLOAT>(f(i,1));
-    v(i,2) += dtfm * static_cast<KK_FLOAT>(f(i,2));
-    x(i,0) += dtv_kk * v(i,0);
-    x(i,1) += dtv_kk * v(i,1);
-    x(i,2) += dtv_kk * v(i,2);
+    v(i,0) = Kokkos::fma(dtfm, static_cast<KK_FLOAT>(f(i,0)), v(i,0));
+    v(i,1) = Kokkos::fma(dtfm, static_cast<KK_FLOAT>(f(i,1)), v(i,1));
+    v(i,2) = Kokkos::fma(dtfm, static_cast<KK_FLOAT>(f(i,2)), v(i,2));
+    x(i,0) = Kokkos::fma(dtv_kk, v(i,0), x(i,0));
+    x(i,1) = Kokkos::fma(dtv_kk, v(i,1), x(i,1));
+    x(i,2) = Kokkos::fma(dtv_kk, v(i,2), x(i,2));
   }
 }
 
@@ -148,9 +148,9 @@ void FixNVEKokkos<DeviceType>::final_integrate_item(int i) const
   const KK_FLOAT dtf_kk = static_cast<KK_FLOAT>(dtf);
   if (mask[i] & groupbit) {
     const KK_FLOAT dtfm = dtf_kk / mass[type[i]];
-    v(i,0) += dtfm * static_cast<KK_FLOAT>(f(i,0));
-    v(i,1) += dtfm * static_cast<KK_FLOAT>(f(i,1));
-    v(i,2) += dtfm * static_cast<KK_FLOAT>(f(i,2));
+    v(i,0) = Kokkos::fma(dtfm, static_cast<KK_FLOAT>(f(i,0)), v(i,0));
+    v(i,1) = Kokkos::fma(dtfm, static_cast<KK_FLOAT>(f(i,1)), v(i,1));
+    v(i,2) = Kokkos::fma(dtfm, static_cast<KK_FLOAT>(f(i,2)), v(i,2));
   }
 }
 
@@ -162,9 +162,9 @@ void FixNVEKokkos<DeviceType>::final_integrate_rmass_item(int i) const
   const KK_FLOAT dtf_kk = static_cast<KK_FLOAT>(dtf);
   if (mask[i] & groupbit) {
     const KK_FLOAT dtfm = dtf_kk / rmass[i];
-    v(i,0) += dtfm * static_cast<KK_FLOAT>(f(i,0));
-    v(i,1) += dtfm * static_cast<KK_FLOAT>(f(i,1));
-    v(i,2) += dtfm * static_cast<KK_FLOAT>(f(i,2));
+    v(i,0) = Kokkos::fma(dtfm, static_cast<KK_FLOAT>(f(i,0)), v(i,0));
+    v(i,1) = Kokkos::fma(dtfm, static_cast<KK_FLOAT>(f(i,1)), v(i,1));
+    v(i,2) = Kokkos::fma(dtfm, static_cast<KK_FLOAT>(f(i,2)), v(i,2));
   }
 }
 
@@ -207,12 +207,12 @@ void FixNVEKokkos<DeviceType>::fused_integrate_item(int i) const
   const KK_FLOAT dtv_kk = static_cast<KK_FLOAT>(dtv);
   if (mask[i] & groupbit) {
     const KK_FLOAT dtfm = static_cast<KK_FLOAT>(2.0) * dtf_kk / mass[type[i]];
-    v(i,0) += dtfm * static_cast<KK_FLOAT>(f(i,0));
-    v(i,1) += dtfm * static_cast<KK_FLOAT>(f(i,1));
-    v(i,2) += dtfm * static_cast<KK_FLOAT>(f(i,2));
-    x(i,0) += dtv_kk * v(i,0);
-    x(i,1) += dtv_kk * v(i,1);
-    x(i,2) += dtv_kk * v(i,2);
+    v(i,0) = Kokkos::fma(dtfm, static_cast<KK_FLOAT>(f(i,0)), v(i,0));
+    v(i,1) = Kokkos::fma(dtfm, static_cast<KK_FLOAT>(f(i,1)), v(i,1));
+    v(i,2) = Kokkos::fma(dtfm, static_cast<KK_FLOAT>(f(i,2)), v(i,2));
+    x(i,0) = Kokkos::fma(dtv_kk, v(i,0), x(i,0));
+    x(i,1) = Kokkos::fma(dtv_kk, v(i,1), x(i,1));
+    x(i,2) = Kokkos::fma(dtv_kk, v(i,2), x(i,2));
   }
 }
 
@@ -225,12 +225,12 @@ void FixNVEKokkos<DeviceType>::fused_integrate_rmass_item(int i) const
   const KK_FLOAT dtv_kk = static_cast<KK_FLOAT>(dtv);
   if (mask[i] & groupbit) {
     const KK_FLOAT dtfm = static_cast<KK_FLOAT>(2.0) * dtf_kk / rmass[i];
-    v(i,0) += dtfm * static_cast<KK_FLOAT>(f(i,0));
-    v(i,1) += dtfm * static_cast<KK_FLOAT>(f(i,1));
-    v(i,2) += dtfm * static_cast<KK_FLOAT>(f(i,2));
-    x(i,0) += dtv_kk * v(i,0);
-    x(i,1) += dtv_kk * v(i,1);
-    x(i,2) += dtv_kk * v(i,2);
+    v(i,0) = Kokkos::fma(dtfm, static_cast<KK_FLOAT>(f(i,0)), v(i,0));
+    v(i,1) = Kokkos::fma(dtfm, static_cast<KK_FLOAT>(f(i,1)), v(i,1));
+    v(i,2) = Kokkos::fma(dtfm, static_cast<KK_FLOAT>(f(i,2)), v(i,2));
+    x(i,0) = Kokkos::fma(dtv_kk, v(i,0), x(i,0));
+    x(i,1) = Kokkos::fma(dtv_kk, v(i,1), x(i,1));
+    x(i,2) = Kokkos::fma(dtv_kk, v(i,2), x(i,2));
   }
 }
 
diff --git a/src/KOKKOS/fix_nvk_kokkos.cpp b/src/KOKKOS/fix_nvk_kokkos.cpp
new file mode 100644
index 00000000000..2b69ad4bed5
--- /dev/null
+++ b/src/KOKKOS/fix_nvk_kokkos.cpp
@@ -0,0 +1,182 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "fix_nvk_kokkos.h"
+
+#include "atom_kokkos.h"
+#include "atom_masks.h"
+#include "error.h"
+#include "force.h"
+#include "update.h"
+
+#include <cmath>
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+FixNVKKokkos<DeviceType>::FixNVKKokkos(LAMMPS *lmp, int narg, char **arg) :
+  FixNVK(lmp, narg, arg)
+{
+  kokkosable = 1;
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = X_MASK | V_MASK | F_MASK | MASK_MASK | TYPE_MASK | RMASS_MASK;
+  datamask_modify = X_MASK | V_MASK;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void FixNVKKokkos<DeviceType>::init()
+{
+  FixNVK::init();
+
+  if (utils::strmatch(update->integrate_style,"^respa"))
+    error->all(FLERR,"Cannot (yet) use respa with fix nvk/kk");
+}
+
+/* ----------------------------------------------------------------------
+   one half of the isokinetic step: reduce a and b (Minary 2003 eqs 4.12,
+   4.13), form s and sdot on the host, then rescale v (and advance x in the
+   first half) per eqs 4.15-4.17
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void FixNVKKokkos<DeviceType>::integrate(int xupdate)
+{
+  atomKK->sync(execution_space,datamask_read);
+
+  d_x = atomKK->k_x.view<DeviceType>();
+  d_v = atomKK->k_v.view<DeviceType>();
+  d_f = atomKK->k_f.view<DeviceType>();
+  d_rmass = atomKK->k_rmass.view<DeviceType>();
+  d_mass = atomKK->k_mass.view<DeviceType>();
+  d_type = atomKK->k_type.view<DeviceType>();
+  d_mask = atomKK->k_mask.view<DeviceType>();
+  atomKK->k_mass.template sync<DeviceType>();
+
+  const int rmass_flag = (atomKK->rmass) ? 1 : 0;
+
+  int nlocal = atom->nlocal;
+  if (igroup == atom->firstgroup) nlocal = atom->nfirst;
+
+  s_FixNVK_ab ab;
+
+  copymode = 1;
+  if (rmass_flag)
+    Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType,TagFixNVKReduce<1>>(0,nlocal),*this,ab);
+  else
+    Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType,TagFixNVKReduce<0>>(0,nlocal),*this,ab);
+  copymode = 0;
+
+  double a, b;
+  MPI_Allreduce(&ab.a,&a,1,MPI_DOUBLE,MPI_SUM,world);
+  MPI_Allreduce(&ab.b,&b,1,MPI_DOUBLE,MPI_SUM,world);
+  a /= (2.0*K_target);                    // units of inverse time
+  b /= (2.0*K_target * force->mvv2e);     // units of inverse time squared
+  const double sqtb = sqrt(b);
+  const double s = a/b * (cosh(dtf*sqtb) - 1.0) + sinh(dtf*sqtb) / sqtb;
+  const double sdot = a/b * sqtb * sinh(dtf*sqtb) + cosh(dtf*sqtb);
+
+  l_s = static_cast<KK_FLOAT>(s);
+  l_sdot = static_cast<KK_FLOAT>(sdot);
+  l_dtv = static_cast<KK_FLOAT>(dtv);
+  l_ftm2v = static_cast<KK_FLOAT>(force->ftm2v);
+
+  copymode = 1;
+  if (rmass_flag) {
+    if (xupdate)
+      Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType,TagFixNVKUpdate<1,1>>(0,nlocal),*this);
+    else
+      Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType,TagFixNVKUpdate<1,0>>(0,nlocal),*this);
+  } else {
+    if (xupdate)
+      Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType,TagFixNVKUpdate<0,1>>(0,nlocal),*this);
+    else
+      Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType,TagFixNVKUpdate<0,0>>(0,nlocal),*this);
+  }
+  copymode = 0;
+
+  atomKK->modified(execution_space, xupdate ? (X_MASK | V_MASK) : V_MASK);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void FixNVKKokkos<DeviceType>::initial_integrate(int /*vflag*/)
+{
+  integrate(1);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void FixNVKKokkos<DeviceType>::final_integrate()
+{
+  integrate(0);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+template<int RMASS>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void FixNVKKokkos<DeviceType>::operator()(TagFixNVKReduce<RMASS>, const int &i,
+                                          s_FixNVK_ab &ab) const
+{
+  if (d_mask[i] & groupbit) {
+    const double fx = static_cast<double>(d_f(i,0));
+    const double fy = static_cast<double>(d_f(i,1));
+    const double fz = static_cast<double>(d_f(i,2));
+    const double massone = RMASS ? static_cast<double>(d_rmass(i))
+                                 : static_cast<double>(d_mass(d_type(i)));
+    ab.a += fx*static_cast<double>(d_v(i,0)) + fy*static_cast<double>(d_v(i,1)) +
+            fz*static_cast<double>(d_v(i,2));
+    ab.b += (fx*fx + fy*fy + fz*fz) / massone;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+template<int RMASS, int XUPDATE>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void FixNVKKokkos<DeviceType>::operator()(TagFixNVKUpdate<RMASS,XUPDATE>, const int &i) const
+{
+  if (d_mask[i] & groupbit) {
+    const KK_FLOAT massone = RMASS ? d_rmass(i) : d_mass(d_type(i));
+    const KK_FLOAT sm = l_s / massone;
+    d_v(i,0) = (d_v(i,0) + static_cast<KK_FLOAT>(d_f(i,0)) * sm * l_ftm2v) / l_sdot;
+    d_v(i,1) = (d_v(i,1) + static_cast<KK_FLOAT>(d_f(i,1)) * sm * l_ftm2v) / l_sdot;
+    d_v(i,2) = (d_v(i,2) + static_cast<KK_FLOAT>(d_f(i,2)) * sm * l_ftm2v) / l_sdot;
+    if (XUPDATE) {
+      d_x(i,0) += l_dtv * d_v(i,0);
+      d_x(i,1) += l_dtv * d_v(i,1);
+      d_x(i,2) += l_dtv * d_v(i,2);
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+namespace LAMMPS_NS {
+template class FixNVKKokkos<LMPDeviceType>;
+#ifdef LMP_KOKKOS_GPU
+template class FixNVKKokkos<LMPHostType>;
+#endif
+}
diff --git a/src/KOKKOS/fix_nvk_kokkos.h b/src/KOKKOS/fix_nvk_kokkos.h
new file mode 100644
index 00000000000..817dde91aaf
--- /dev/null
+++ b/src/KOKKOS/fix_nvk_kokkos.h
@@ -0,0 +1,94 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef FIX_CLASS
+// clang-format off
+FixStyle(nvk/kk,FixNVKKokkos<LMPDeviceType>);
+FixStyle(nvk/kk/device,FixNVKKokkos<LMPDeviceType>);
+FixStyle(nvk/kk/host,FixNVKKokkos<LMPHostType>);
+// clang-format on
+#else
+
+// clang-format off
+#ifndef LMP_FIX_NVK_KOKKOS_H
+#define LMP_FIX_NVK_KOKKOS_H
+
+#include "fix_nvk.h"
+#include "kokkos_type.h"
+
+namespace LAMMPS_NS {
+
+// a and b of Minary 2003 eqs 4.12/4.13, summed in one pass
+
+struct s_FixNVK_ab {
+  double a, b;
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  s_FixNVK_ab() {
+    a = b = 0.0;
+  }
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  s_FixNVK_ab& operator+=(const s_FixNVK_ab &rhs) {
+    a += rhs.a;
+    b += rhs.b;
+    return *this;
+  }
+};
+
+// RMASS selects per-atom vs per-type mass; XUPDATE is 1 in the first half of
+// the step (which also advances x) and 0 in the second
+
+template<int RMASS> struct TagFixNVKReduce{};
+template<int RMASS, int XUPDATE> struct TagFixNVKUpdate{};
+
+template<class DeviceType>
+class FixNVKKokkos : public FixNVK {
+ public:
+  typedef DeviceType device_type;
+  typedef ArrayTypes<DeviceType> AT;
+  typedef s_FixNVK_ab value_type;
+
+  FixNVKKokkos(class LAMMPS *, int, char **);
+  void init() override;
+  void initial_integrate(int) override;
+  void final_integrate() override;
+
+  template<int RMASS>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagFixNVKReduce<RMASS>, const int &, s_FixNVK_ab &) const;
+
+  template<int RMASS, int XUPDATE>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagFixNVKUpdate<RMASS,XUPDATE>, const int &) const;
+
+ private:
+  void integrate(int);
+
+  typename AT::t_kkfloat_1d_3_lr d_x;
+  typename AT::t_kkfloat_1d_3 d_v;
+  typename AT::t_kkacc_1d_3_randomread d_f;
+  typename AT::t_kkfloat_1d_randomread d_rmass;
+  typename AT::t_kkfloat_1d_randomread d_mass;
+  typename AT::t_int_1d_randomread d_type;
+  typename AT::t_int_1d_randomread d_mask;
+
+  KK_FLOAT l_s, l_sdot, l_dtv, l_ftm2v;
+};
+
+}
+
+#endif
+#endif
diff --git a/src/KOKKOS/fix_nvt_sllod_kokkos.cpp b/src/KOKKOS/fix_nvt_sllod_kokkos.cpp
index 4cb12dd3190..644f523168c 100644
--- a/src/KOKKOS/fix_nvt_sllod_kokkos.cpp
+++ b/src/KOKKOS/fix_nvt_sllod_kokkos.cpp
@@ -326,10 +326,14 @@ void FixNVTSllodKokkos<DeviceType>::nh_v_temp()
   //   computed on current nlocal atoms to remove bias
 
   if (nondeformbias) {
-    atomKK->sync(this->temperature->execution_space,this->temperature->datamask_read);
-    this->temperature->compute_scalar();
-    atomKK->modified(this->temperature->execution_space,this->temperature->datamask_modify);
-    atomKK->sync(this->execution_space,this->temperature->datamask_modify);
+    if (this->temperature->kokkosable)
+      this->temperature->compute_scalar();
+    else {
+      atomKK->sync(this->temperature->execution_space,this->temperature->datamask_read);
+      this->temperature->compute_scalar();
+      atomKK->modified(this->temperature->execution_space,this->temperature->datamask_modify);
+      atomKK->sync(this->execution_space,this->temperature->datamask_modify);
+    }
   }
 
   v = atomKK->k_v.view<DeviceType>();
diff --git a/src/KOKKOS/fix_oneway_kokkos.cpp b/src/KOKKOS/fix_oneway_kokkos.cpp
index b2630aded71..bb60f32075b 100644
--- a/src/KOKKOS/fix_oneway_kokkos.cpp
+++ b/src/KOKKOS/fix_oneway_kokkos.cpp
@@ -51,8 +51,8 @@ void FixOneWayKokkos<DeviceType>::init()
 {
   FixOneWay::init();
 
-  if (!(utils::strmatch(region->style, "^block") || utils::strmatch(region->style, "^sphere")))
-    error->all(FLERR, "Cannot (yet) use {}-style region with fix oneway/kk", region->style);
+  if (!dynamic_cast<KokkosBase*>(region))
+    error->all(FLERR, "Cannot use fix oneway/kk with region style {} that has no KOKKOS support", region->style);
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/KOKKOS/fix_press_berendsen_kokkos.cpp b/src/KOKKOS/fix_press_berendsen_kokkos.cpp
new file mode 100644
index 00000000000..112dd1bb28b
--- /dev/null
+++ b/src/KOKKOS/fix_press_berendsen_kokkos.cpp
@@ -0,0 +1,195 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "fix_press_berendsen_kokkos.h"
+
+#include "atom_kokkos.h"
+#include "atom_masks.h"
+#include "compute.h"
+#include "domain.h"
+#include "force.h"
+#include "kokkos.h"
+#include "kspace.h"
+#include "modify.h"
+#include "update.h"
+
+#include <cmath>
+#include <type_traits>
+
+using namespace LAMMPS_NS;
+using namespace FixConst;
+
+enum { ISO, ANISO };
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+FixPressBerendsenKokkos<DeviceType>::FixPressBerendsenKokkos(LAMMPS *lmp, int narg, char **arg) :
+  FixPressBerendsen(lmp, narg, arg)
+{
+  kokkosable = 1;
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+
+  // this fix performs no per-atom kernel of its own: the kinetic energy is
+  // reduced on-device by the temperature compute (temp/kk), and the box remap
+  // runs on device via DomainKokkos::x2lamda / lamda2x (see remap() below).
+
+  datamask_read = EMPTY_MASK;
+  datamask_modify = EMPTY_MASK;
+
+  // the base class created the internal "temp" compute relying on the -sf kk
+  // suffix.  When this style is requested with an explicit /kk suffix but
+  // without -sf kk, that compute is not a KOKKOS style and would force a
+  // host/device sync every step.  Recreate it as temp/kk in that case.
+
+  if (tflag) {
+    Compute *c = modify->get_compute_by_id(id_temp);
+    if (c && !c->kokkosable) {
+      modify->delete_compute(id_temp);
+      // match this fix's host/device flavor so a /kk/host fix gets a
+      // host-space helper (the two are identical on CPU-only builds)
+      const char *tempstyle =
+        std::is_same_v<DeviceType,LMPDeviceType> ? "temp/kk" : "temp/kk/host";
+      modify->add_compute(fmt::format("{} all {}", id_temp, tempstyle));
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   warn if the temperature compute is not a KOKKOS style (e.g. set via
+   fix_modify temp to a non-kk compute): correct but forces per-step syncs.
+   (the pressure compute has no /kk variant, so it is not checked)
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void FixPressBerendsenKokkos<DeviceType>::init()
+{
+  FixPressBerendsen::init();
+  KokkosLMP::warn_nonkokkos_compute(lmp, style, temperature, "temperature");
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void FixPressBerendsenKokkos<DeviceType>::end_of_step()
+{
+  // compute new T,P
+  // a kokkosable temperature (temp/kk) syncs the velocities to the device
+  // itself; a non-kokkosable temperature (e.g. via fix_modify temp) needs an
+  // explicit host sync so it does not read a stale velocity snapshot.
+
+  if (pstyle == ISO) {
+    if (temperature->kokkosable)
+      temperature->compute_scalar();
+    else {
+      atomKK->sync(temperature->execution_space, temperature->datamask_read);
+      temperature->compute_scalar();
+      atomKK->modified(temperature->execution_space, temperature->datamask_modify);
+      atomKK->sync(execution_space, temperature->datamask_modify);
+    }
+    pressure->compute_scalar();
+  } else {
+    if (temperature->kokkosable)
+      temperature->compute_vector();
+    else {
+      atomKK->sync(temperature->execution_space, temperature->datamask_read);
+      temperature->compute_vector();
+      atomKK->modified(temperature->execution_space, temperature->datamask_modify);
+      atomKK->sync(execution_space, temperature->datamask_modify);
+    }
+    pressure->compute_vector();
+  }
+  couple();
+
+  double delta = update->ntimestep - update->beginstep;
+  if (delta != 0.0) delta /= update->endstep - update->beginstep;
+
+  for (int i = 0; i < 3; i++) {
+    if (p_flag[i]) {
+      p_target[i] = p_start[i] + delta * (p_stop[i] - p_start[i]);
+      dilation[i] = pow(1.0 - update->dt / p_period[i] * (p_target[i] - p_current[i]) / bulkmodulus,
+                        1.0 / 3.0);
+    }
+  }
+
+  // remap simulation box and atoms (on device)
+  // redo KSpace coeffs since volume has changed
+
+  remap();
+  if (kspace_flag) force->kspace->setup();
+
+  // trigger virial computation on next timestep
+
+  pressure->addstep(update->ntimestep + 1);
+}
+
+/* ----------------------------------------------------------------------
+   change box size
+   remap all atoms or fix group atoms depending on allremap flag
+   if rigid bodies exist, scale rigid body centers-of-mass
+
+   identical to FixPressBerendsen::remap() except the per-atom coordinate
+   conversions run on the device: domain is a DomainKokkos instance under
+   the KOKKOS package, so the virtual x2lamda(int)/x2lamda(int,int) and
+   lamda2x variants dispatch to device kernels that sync X themselves.
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void FixPressBerendsenKokkos<DeviceType>::remap()
+{
+  int nlocal = atom->nlocal;
+
+  // convert pertinent atoms and rigid bodies to lamda coords
+
+  if (allremap)
+    domain->x2lamda(nlocal);
+  else
+    domain->x2lamda(nlocal, groupbit);
+
+  for (auto &ifix : rfix) ifix->deform(0);
+
+  // reset global and local box to new size/shape
+
+  for (int i = 0; i < 3; i++) {
+    if (p_flag[i]) {
+      double oldlo = domain->boxlo[i];
+      double oldhi = domain->boxhi[i];
+      double ctr = 0.5 * (oldlo + oldhi);
+      domain->boxlo[i] = (oldlo - ctr) * dilation[i] + ctr;
+      domain->boxhi[i] = (oldhi - ctr) * dilation[i] + ctr;
+    }
+  }
+
+  domain->set_global_box();
+  domain->set_local_box();
+
+  // convert pertinent atoms and rigid bodies back to box coords
+
+  if (allremap)
+    domain->lamda2x(nlocal);
+  else
+    domain->lamda2x(nlocal, groupbit);
+
+  for (auto &ifix : rfix) ifix->deform(1);
+}
+
+/* ---------------------------------------------------------------------- */
+
+namespace LAMMPS_NS {
+template class FixPressBerendsenKokkos<LMPDeviceType>;
+#ifdef LMP_KOKKOS_GPU
+template class FixPressBerendsenKokkos<LMPHostType>;
+#endif
+}
diff --git a/src/KOKKOS/fix_press_berendsen_kokkos.h b/src/KOKKOS/fix_press_berendsen_kokkos.h
new file mode 100644
index 00000000000..1ed49161a07
--- /dev/null
+++ b/src/KOKKOS/fix_press_berendsen_kokkos.h
@@ -0,0 +1,48 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef FIX_CLASS
+// clang-format off
+FixStyle(press/berendsen/kk,FixPressBerendsenKokkos<LMPDeviceType>);
+FixStyle(press/berendsen/kk/device,FixPressBerendsenKokkos<LMPDeviceType>);
+FixStyle(press/berendsen/kk/host,FixPressBerendsenKokkos<LMPHostType>);
+// clang-format on
+#else
+
+#ifndef LMP_FIX_PRESS_BERENDSEN_KOKKOS_H
+#define LMP_FIX_PRESS_BERENDSEN_KOKKOS_H
+
+#include "fix_press_berendsen.h"
+#include "kokkos_type.h"
+
+namespace LAMMPS_NS {
+
+template<class DeviceType>
+class FixPressBerendsenKokkos : public FixPressBerendsen {
+ public:
+  typedef DeviceType device_type;
+  typedef ArrayTypes<DeviceType> AT;
+
+  FixPressBerendsenKokkos(class LAMMPS *, int, char **);
+
+  void init() override;
+  void end_of_step() override;
+
+ protected:
+  void remap() override;
+};
+
+}    // namespace LAMMPS_NS
+
+#endif
+#endif
diff --git a/src/KOKKOS/fix_press_langevin_kokkos.cpp b/src/KOKKOS/fix_press_langevin_kokkos.cpp
new file mode 100644
index 00000000000..f2a65e9b897
--- /dev/null
+++ b/src/KOKKOS/fix_press_langevin_kokkos.cpp
@@ -0,0 +1,195 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "fix_press_langevin_kokkos.h"
+
+#include "atom_kokkos.h"
+#include "atom_masks.h"
+#include "domain_kokkos.h"
+#include "error.h"
+#include "irregular.h"
+
+using namespace LAMMPS_NS;
+using namespace FixConst;
+
+static constexpr double DELTAFLIP = 0.1;
+static constexpr double TILTMAX = 1.5;
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+FixPressLangevinKokkos<DeviceType>::FixPressLangevinKokkos(LAMMPS *lmp, int narg, char **arg) :
+  FixPressLangevin(lmp, narg, arg)
+{
+  kokkosable = 1;
+  atomKK = (AtomKokkos *) atom;
+  domainKK = (DomainKokkos *) domain;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+
+  // this fix owns no per-atom kernel: the GJF barostat integrates 6 piston
+  // degrees of freedom on the host (the random forces in couple_beta() are
+  // 6 scalars drawn on rank 0 and broadcast), the pressure is virial-only
+  // (compute pressure NULL virial; EMPTY_MASK datamask), and the only per-atom
+  // work -- the box remap -- runs on device via DomainKokkos (see remap() and
+  // pre_exchange() below).
+
+  datamask_read = EMPTY_MASK;
+  datamask_modify = EMPTY_MASK;
+}
+
+/* ----------------------------------------------------------------------
+   change box size
+   remap all atoms or fix group atoms depending on allremap flag
+   if rigid bodies exist, scale rigid body centers-of-mass
+
+   mirrors FixPressLangevin::remap() exactly (including the triclinic tilt
+   handling and TILTMAX check) except the per-atom coordinate conversions run
+   on the device: domain is a DomainKokkos instance, so x2lamda(int)/
+   x2lamda(int,int) and the lamda2x variants dispatch to device kernels that
+   sync X themselves.  The dilate-partial path uses the device group variant
+   instead of a host per-atom loop.
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void FixPressLangevinKokkos<DeviceType>::remap()
+{
+  int nlocal = atom->nlocal;
+
+  // convert pertinent atoms and rigid bodies to lamda coords
+
+  if (allremap)
+    domain->x2lamda(nlocal);
+  else
+    domain->x2lamda(nlocal, groupbit);
+
+  for (auto &ifix : rfix) ifix->deform(0);
+
+  // reset global and local box to new size/shape
+
+  for (int i = 0; i < 3; i++) {
+    if (p_flag[i]) {
+      double oldlo = domain->boxlo[i];
+      double oldhi = domain->boxhi[i];
+      double ctr = 0.5 * (oldlo + oldhi);
+      domain->boxlo[i] = (oldlo - ctr) * dilation[i] + ctr;
+      domain->boxhi[i] = (oldhi - ctr) * dilation[i] + ctr;
+    }
+  }
+
+  if (p_flag[3]) domain->xy += dilation[3];
+  if (p_flag[4]) domain->xz += dilation[4];
+  if (p_flag[5]) domain->yz += dilation[5];
+
+  if (domain->yz < -TILTMAX * domain->yprd || domain->yz > TILTMAX * domain->yprd ||
+      domain->xz < -TILTMAX * domain->xprd || domain->xz > TILTMAX * domain->xprd ||
+      domain->xy < -TILTMAX * domain->xprd || domain->xy > TILTMAX * domain->xprd)
+    error->all(FLERR, Error::NOLASTLINE,
+               "Fix {} has tilted box too far in one step - periodic cell is too far from "
+               "equilibrium state",
+               style);
+
+  domain->set_global_box();
+  domain->set_local_box();
+
+  // convert pertinent atoms and rigid bodies back to box coords
+
+  if (allremap)
+    domain->lamda2x(nlocal);
+  else
+    domain->lamda2x(nlocal, groupbit);
+
+  for (auto &ifix : rfix) ifix->deform(1);
+}
+
+/* ----------------------------------------------------------------------
+   flip box if tilt exceeds limits, then migrate atoms to new procs
+
+   mirrors FixPressLangevin::pre_exchange() but runs the per-atom remap on the
+   device via DomainKokkos::remap_all()/image_flip()/x2lamda()/lamda2x().  Only
+   the irregular atom migration is intrinsically host-side, so X is synced to
+   the host around that call (and back).  This hook is only active when tilt
+   flips can occur (triclinic / pre-tilted boxes) and fires rarely.
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void FixPressLangevinKokkos<DeviceType>::pre_exchange()
+{
+  double xprd = domain->xprd;
+  double yprd = domain->yprd;
+
+  // flip is only triggered when tilt exceeds 0.5 by DELTAFLIP
+  // this avoids immediate re-flipping due to tilt oscillations
+
+  double xtiltmax = (0.5 + DELTAFLIP) * xprd;
+  double ytiltmax = (0.5 + DELTAFLIP) * yprd;
+
+  int flipxy, flipxz, flipyz;
+  flipxy = flipxz = flipyz = 0;
+
+  if (domain->yperiodic) {
+    if (domain->yz < -ytiltmax) {
+      domain->yz += yprd;
+      domain->xz += domain->xy;
+      flipyz = 1;
+    } else if (domain->yz >= ytiltmax) {
+      domain->yz -= yprd;
+      domain->xz -= domain->xy;
+      flipyz = -1;
+    }
+  }
+
+  if (domain->xperiodic) {
+    if (domain->xz < -xtiltmax) {
+      domain->xz += xprd;
+      flipxz = 1;
+    } else if (domain->xz >= xtiltmax) {
+      domain->xz -= xprd;
+      flipxz = -1;
+    }
+    if (domain->xy < -xtiltmax) {
+      domain->xy += xprd;
+      flipxy = 1;
+    } else if (domain->xy >= xtiltmax) {
+      domain->xy -= xprd;
+      flipxy = -1;
+    }
+  }
+
+  int flip = 0;
+  if (flipxy || flipxz || flipyz) flip = 1;
+
+  if (flip) {
+    domain->set_global_box();
+    domain->set_local_box();
+
+    domainKK->image_flip(flipxy, flipxz, flipyz);
+
+    domainKK->remap_all();
+
+    domainKK->x2lamda(atom->nlocal);
+    atomKK->sync(Host, ALL_MASK);
+    irregular->migrate_atoms();
+    atomKK->modified(Host, ALL_MASK);
+    domainKK->lamda2x(atom->nlocal);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+namespace LAMMPS_NS {
+template class FixPressLangevinKokkos<LMPDeviceType>;
+#ifdef LMP_KOKKOS_GPU
+template class FixPressLangevinKokkos<LMPHostType>;
+#endif
+}
diff --git a/src/KOKKOS/fix_press_langevin_kokkos.h b/src/KOKKOS/fix_press_langevin_kokkos.h
new file mode 100644
index 00000000000..4d5ae780791
--- /dev/null
+++ b/src/KOKKOS/fix_press_langevin_kokkos.h
@@ -0,0 +1,49 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef FIX_CLASS
+// clang-format off
+FixStyle(press/langevin/kk,FixPressLangevinKokkos<LMPDeviceType>);
+FixStyle(press/langevin/kk/device,FixPressLangevinKokkos<LMPDeviceType>);
+FixStyle(press/langevin/kk/host,FixPressLangevinKokkos<LMPHostType>);
+// clang-format on
+#else
+
+#ifndef LMP_FIX_PRESS_LANGEVIN_KOKKOS_H
+#define LMP_FIX_PRESS_LANGEVIN_KOKKOS_H
+
+#include "fix_press_langevin.h"
+#include "kokkos_type.h"
+
+namespace LAMMPS_NS {
+
+template<class DeviceType>
+class FixPressLangevinKokkos : public FixPressLangevin {
+ public:
+  typedef DeviceType device_type;
+  typedef ArrayTypes<DeviceType> AT;
+
+  FixPressLangevinKokkos(class LAMMPS *, int, char **);
+
+  void pre_exchange() override;
+
+ protected:
+  class DomainKokkos *domainKK;
+
+  void remap() override;
+};
+
+}    // namespace LAMMPS_NS
+
+#endif
+#endif
diff --git a/src/KOKKOS/fix_propel_self_kokkos.cpp b/src/KOKKOS/fix_propel_self_kokkos.cpp
new file mode 100644
index 00000000000..fe2dd2a558e
--- /dev/null
+++ b/src/KOKKOS/fix_propel_self_kokkos.cpp
@@ -0,0 +1,216 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "fix_propel_self_kokkos.h"
+
+#include "atom_kokkos.h"
+#include "atom_masks.h"
+#include "domain_kokkos.h"
+#include "error.h"
+#include "memory_kokkos.h"
+#include "update.h"
+
+using namespace LAMMPS_NS;
+
+enum { DIPOLE, VELOCITY, QUAT };
+
+static constexpr double TOL = 1.0e-14;
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+FixPropelSelfKokkos<DeviceType>::FixPropelSelfKokkos(LAMMPS *lmp, int narg, char **arg) :
+  FixPropelSelf(lmp, narg, arg)
+{
+  kokkosable = 1;
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = X_MASK | V_MASK | F_MASK | MU_MASK | IMAGE_MASK | MASK_MASK;
+  datamask_modify = F_MASK;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+FixPropelSelfKokkos<DeviceType>::~FixPropelSelfKokkos()
+{
+  if (copymode) return;
+  memoryKK->destroy_kokkos(k_vatom,vatom);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void FixPropelSelfKokkos<DeviceType>::init()
+{
+  FixPropelSelf::init();
+
+  // the quat mode needs the ellipsoid bonus arrays, which
+  // AtomVecEllipsoidKokkos does not expose to device kernels
+
+  if (mode == QUAT)
+    error->all(FLERR,"Cannot (yet) use fix propel/self/kk with option quat");
+
+  if (utils::strmatch(update->integrate_style,"^respa"))
+    error->all(FLERR,"Cannot (yet) use respa with fix propel/self/kk");
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void FixPropelSelfKokkos<DeviceType>::post_force(int vflag)
+{
+  atomKK->sync(execution_space,datamask_read);
+
+  // energy and virial setup
+
+  // the per-atom virial lives in a dual view, so the plain base-class vatom
+  // must not be allocated (alloc = 0)
+
+  if (vflag) v_init(vflag,0);
+  else evflag = 0;
+
+  if (vflag_atom) {
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,"propel/self:vatom");
+    d_vatom = k_vatom.template view<DeviceType>();
+  }
+
+  d_x = atomKK->k_x.view<DeviceType>();
+  d_v = atomKK->k_v.view<DeviceType>();
+  d_f = atomKK->k_f.view<DeviceType>();
+  d_image = atomKK->k_image.view<DeviceType>();
+  d_mask = atomKK->k_mask.view<DeviceType>();
+  if (mode == DIPOLE) d_mu = atomKK->k_mu.view<DeviceType>();
+
+  // domain data has to be copied by value: a kernel cannot dereference domain
+
+  prd = Few<double,3>(domain->prd);
+  h = Few<double,6>(domain->h);
+  triclinic = domain->triclinic;
+
+  const int nlocal = atom->nlocal;
+
+  double result[6] = {0.0,0.0,0.0,0.0,0.0,0.0};
+
+  copymode = 1;
+  if (mode == DIPOLE)
+    Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType,TagFixPropelSelfDipole>(0,nlocal),
+                            *this,result);
+  else
+    Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType,TagFixPropelSelfVelocity>(0,nlocal),
+                            *this,result);
+  copymode = 0;
+
+  atomKK->modified(execution_space,datamask_modify);
+
+  if (vflag_global)
+    for (int k = 0; k < 6; k++) virial[k] += result[k];
+
+  if (vflag_atom) {
+    k_vatom.template modify<DeviceType>();
+    k_vatom.sync_host();
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void FixPropelSelfKokkos<DeviceType>::operator()(TagFixPropelSelfDipole, const int &i,
+                                                 value_type result) const
+{
+  if (d_mask[i] & groupbit) {
+    const KK_FLOAT fx = static_cast<KK_FLOAT>(magnitude) * d_mu(i,0);
+    const KK_FLOAT fy = static_cast<KK_FLOAT>(magnitude) * d_mu(i,1);
+    const KK_FLOAT fz = static_cast<KK_FLOAT>(magnitude) * d_mu(i,2);
+
+    d_f(i,0) += static_cast<KK_ACC_FLOAT>(fx);
+    d_f(i,1) += static_cast<KK_ACC_FLOAT>(fy);
+    d_f(i,2) += static_cast<KK_ACC_FLOAT>(fz);
+
+    if (evflag) tally(result,i,fx,fy,fz);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void FixPropelSelfKokkos<DeviceType>::operator()(TagFixPropelSelfVelocity, const int &i,
+                                                 value_type result) const
+{
+  if (d_mask[i] & groupbit) {
+    const KK_FLOAT nv2 = d_v(i,0)*d_v(i,0) + d_v(i,1)*d_v(i,1) + d_v(i,2)*d_v(i,2);
+    KK_FLOAT fnorm = 0.0;
+
+    // without this check fnorm blows up for a nearly stationary particle
+
+    if (nv2 > static_cast<KK_FLOAT>(TOL))
+      fnorm = static_cast<KK_FLOAT>(magnitude) / Kokkos::sqrt(nv2);
+
+    const KK_FLOAT fx = fnorm * d_v(i,0);
+    const KK_FLOAT fy = fnorm * d_v(i,1);
+    const KK_FLOAT fz = fnorm * d_v(i,2);
+
+    d_f(i,0) += static_cast<KK_ACC_FLOAT>(fx);
+    d_f(i,1) += static_cast<KK_ACC_FLOAT>(fy);
+    d_f(i,2) += static_cast<KK_ACC_FLOAT>(fz);
+
+    if (evflag) tally(result,i,fx,fy,fz);
+  }
+}
+
+/* ----------------------------------------------------------------------
+   virial contribution of the active force, using unwrapped coordinates
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void FixPropelSelfKokkos<DeviceType>::tally(value_type result, const int &i,
+                                            KK_FLOAT fx, KK_FLOAT fy, KK_FLOAT fz) const
+{
+  Few<double,3> x_i;
+  x_i[0] = static_cast<double>(d_x(i,0));
+  x_i[1] = static_cast<double>(d_x(i,1));
+  x_i[2] = static_cast<double>(d_x(i,2));
+  auto unwrap = DomainKokkos::unmap(prd,h,triclinic,x_i,d_image(i));
+
+  KK_FLOAT vi[6];
+  vi[0] = fx * static_cast<KK_FLOAT>(unwrap[0]);
+  vi[1] = fy * static_cast<KK_FLOAT>(unwrap[1]);
+  vi[2] = fz * static_cast<KK_FLOAT>(unwrap[2]);
+  vi[3] = fx * static_cast<KK_FLOAT>(unwrap[1]);
+  vi[4] = fx * static_cast<KK_FLOAT>(unwrap[2]);
+  vi[5] = fy * static_cast<KK_FLOAT>(unwrap[2]);
+
+  if (vflag_global)
+    for (int k = 0; k < 6; k++) result[k] += static_cast<double>(vi[k]);
+
+  if (vflag_atom)
+    for (int k = 0; k < 6; k++)
+      Kokkos::atomic_add(&(d_vatom(i,k)),static_cast<KK_ACC_FLOAT>(vi[k]));
+}
+
+/* ---------------------------------------------------------------------- */
+
+namespace LAMMPS_NS {
+template class FixPropelSelfKokkos<LMPDeviceType>;
+#ifdef LMP_KOKKOS_GPU
+template class FixPropelSelfKokkos<LMPHostType>;
+#endif
+}
diff --git a/src/KOKKOS/fix_propel_self_kokkos.h b/src/KOKKOS/fix_propel_self_kokkos.h
new file mode 100644
index 00000000000..203a982691e
--- /dev/null
+++ b/src/KOKKOS/fix_propel_self_kokkos.h
@@ -0,0 +1,80 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef FIX_CLASS
+// clang-format off
+FixStyle(propel/self/kk,FixPropelSelfKokkos<LMPDeviceType>);
+FixStyle(propel/self/kk/device,FixPropelSelfKokkos<LMPDeviceType>);
+FixStyle(propel/self/kk/host,FixPropelSelfKokkos<LMPHostType>);
+// clang-format on
+#else
+
+// clang-format off
+#ifndef LMP_FIX_PROPEL_SELF_KOKKOS_H
+#define LMP_FIX_PROPEL_SELF_KOKKOS_H
+
+#include "fix_propel_self.h"
+
+#include "kokkos_few.h"
+#include "kokkos_type.h"
+
+namespace LAMMPS_NS {
+
+struct TagFixPropelSelfDipole{};
+struct TagFixPropelSelfVelocity{};
+
+template<class DeviceType>
+class FixPropelSelfKokkos : public FixPropelSelf {
+ public:
+  typedef DeviceType device_type;
+  typedef ArrayTypes<DeviceType> AT;
+  typedef double value_type[];
+  const int value_count = 6;
+
+  FixPropelSelfKokkos(class LAMMPS *, int, char **);
+  ~FixPropelSelfKokkos() override;
+  void init() override;
+  void post_force(int) override;
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagFixPropelSelfDipole, const int&, value_type) const;
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagFixPropelSelfVelocity, const int&, value_type) const;
+
+ private:
+  typename AT::t_kkfloat_1d_3_lr_randomread d_x;
+  typename AT::t_kkfloat_1d_3_randomread d_v;
+  typename AT::t_kkfloat_1d_4_randomread d_mu;
+  typename AT::t_kkacc_1d_3 d_f;
+  typename AT::t_imageint_1d_randomread d_image;
+  typename AT::t_int_1d_randomread d_mask;
+
+  Few<double,3> prd;
+  Few<double,6> h;
+  int triclinic;
+
+  DAT::ttransform_kkacc_1d_6 k_vatom;
+  typename AT::t_kkacc_1d_6 d_vatom;
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void tally(value_type, const int &, KK_FLOAT, KK_FLOAT, KK_FLOAT) const;
+};
+
+}
+
+#endif
+#endif
diff --git a/src/KOKKOS/fix_property_atom_kokkos.cpp b/src/KOKKOS/fix_property_atom_kokkos.cpp
index ecb60495b14..fc003b71711 100644
--- a/src/KOKKOS/fix_property_atom_kokkos.cpp
+++ b/src/KOKKOS/fix_property_atom_kokkos.cpp
@@ -31,6 +31,12 @@ FixPropertyAtomKokkos::FixPropertyAtomKokkos(LAMMPS *lmp, int narg, char **arg)
   atomKK = (AtomKokkos *) atom;
   kokkosable = 1;
 
+  // this fix syncs the atom data it owns itself, through AtomKokkos::sync()
+  // and AtomKokkos::modified(); Modify must not sync or invalidate any of it
+
+  datamask_read = EMPTY_MASK;
+  datamask_modify = EMPTY_MASK;
+
   dvector_flag = 0;
   ivector_flag = 0;
   iarray_flag = 0;
diff --git a/src/KOKKOS/fix_qeq_reaxff_kokkos.h b/src/KOKKOS/fix_qeq_reaxff_kokkos.h
index 34c00036e6d..5836ec6ac02 100644
--- a/src/KOKKOS/fix_qeq_reaxff_kokkos.h
+++ b/src/KOKKOS/fix_qeq_reaxff_kokkos.h
@@ -336,7 +336,7 @@ class FixQEqReaxFFKokkos : public FixQEqReaxFF, public KokkosBase {
   void get_chi_field() override;
 
   // Let the neighbor count functor access some of my members
-  friend class FixQEqReaxFFKokkosNeighborFunctor<DeviceType>;
+  friend struct FixQEqReaxFFKokkosNeighborFunctor<DeviceType>;
 };
 
 // Custom functor to count various things about the number of neighbors
diff --git a/src/KOKKOS/fix_rigid_nh_small_kokkos.cpp b/src/KOKKOS/fix_rigid_nh_small_kokkos.cpp
index 3ab9f8100ff..0fc603138ca 100644
--- a/src/KOKKOS/fix_rigid_nh_small_kokkos.cpp
+++ b/src/KOKKOS/fix_rigid_nh_small_kokkos.cpp
@@ -488,7 +488,7 @@ void FixRigidNHSmallKokkos<DeviceType>::initial_integrate(int vflag)
 
   // virial setup before call to set_xv
 
-  this->v_init(vflag);
+  this->v_init(vflag,0);
 
   // remap simulation box by 1/2 step
 
@@ -662,11 +662,11 @@ void FixRigidNHSmallKokkos<DeviceType>::nh_initial_integrate_bodies(
 
       // step 1.4 to 1.13 - use no_squish rotate to update p and q
 
-      MathExtraKokkos::no_squish_rotate(3,b.conjqm,b.quat,inertia,l_dtq);
-      MathExtraKokkos::no_squish_rotate(2,b.conjqm,b.quat,inertia,l_dtq);
-      MathExtraKokkos::no_squish_rotate(1,b.conjqm,b.quat,inertia,l_dtv);
-      MathExtraKokkos::no_squish_rotate(2,b.conjqm,b.quat,inertia,l_dtq);
-      MathExtraKokkos::no_squish_rotate(3,b.conjqm,b.quat,inertia,l_dtq);
+      MathExtraKokkos::no_squish_rotate(3,b.conjqm,b.quat,inertia,static_cast<KK_FLOAT>(l_dtq));
+      MathExtraKokkos::no_squish_rotate(2,b.conjqm,b.quat,inertia,static_cast<KK_FLOAT>(l_dtq));
+      MathExtraKokkos::no_squish_rotate(1,b.conjqm,b.quat,inertia,static_cast<KK_FLOAT>(l_dtv));
+      MathExtraKokkos::no_squish_rotate(2,b.conjqm,b.quat,inertia,static_cast<KK_FLOAT>(l_dtq));
+      MathExtraKokkos::no_squish_rotate(3,b.conjqm,b.quat,inertia,static_cast<KK_FLOAT>(l_dtq));
 
       // update exyz_space, transform p back to angmom, update angular velocity
 
@@ -674,18 +674,28 @@ void FixRigidNHSmallKokkos<DeviceType>::nh_initial_integrate_bodies(
       MathExtraKokkos::invquatvec(b.quat,b.conjqm,mbody);
       MathExtraKokkos::matvec(ex,ey,ez,mbody,angmom);
 
-      angmom[0] *= 0.5;
-      angmom[1] *= 0.5;
-      angmom[2] *= 0.5;
+      angmom[0] *= static_cast<KK_FLOAT>(0.5);
+      angmom[1] *= static_cast<KK_FLOAT>(0.5);
+      angmom[2] *= static_cast<KK_FLOAT>(0.5);
 
       MathExtraKokkos::angmom_to_omega(angmom,ex,ey,ez,inertia,omega);
 
       // store the updated rotational state back to the (double) body
-      b.ex_space[0]=ex[0]; b.ex_space[1]=ex[1]; b.ex_space[2]=ex[2];
-      b.ey_space[0]=ey[0]; b.ey_space[1]=ey[1]; b.ey_space[2]=ey[2];
-      b.ez_space[0]=ez[0]; b.ez_space[1]=ez[1]; b.ez_space[2]=ez[2];
-      b.angmom[0]=angmom[0]; b.angmom[1]=angmom[1]; b.angmom[2]=angmom[2];
-      b.omega[0]=omega[0]; b.omega[1]=omega[1]; b.omega[2]=omega[2];
+      b.ex_space[0]=static_cast<double>(ex[0]);
+      b.ex_space[1]=static_cast<double>(ex[1]);
+      b.ex_space[2]=static_cast<double>(ex[2]);
+      b.ey_space[0]=static_cast<double>(ey[0]);
+      b.ey_space[1]=static_cast<double>(ey[1]);
+      b.ey_space[2]=static_cast<double>(ey[2]);
+      b.ez_space[0]=static_cast<double>(ez[0]);
+      b.ez_space[1]=static_cast<double>(ez[1]);
+      b.ez_space[2]=static_cast<double>(ez[2]);
+      b.angmom[0]=static_cast<double>(angmom[0]);
+      b.angmom[1]=static_cast<double>(angmom[1]);
+      b.angmom[2]=static_cast<double>(angmom[2]);
+      b.omega[0]=static_cast<double>(omega[0]);
+      b.omega[1]=static_cast<double>(omega[1]);
+      b.omega[2]=static_cast<double>(omega[2]);
     });
 }
 
@@ -750,15 +760,19 @@ void FixRigidNHSmallKokkos<DeviceType>::nh_final_integrate_bodies(
       MathExtraKokkos::invquatvec(b.quat,b.conjqm,mbody);
       MathExtraKokkos::matvec(ex,ey,ez,mbody,angmom);
 
-      angmom[0] *= 0.5;
-      angmom[1] *= 0.5;
-      angmom[2] *= 0.5;
+      angmom[0] *= static_cast<KK_FLOAT>(0.5);
+      angmom[1] *= static_cast<KK_FLOAT>(0.5);
+      angmom[2] *= static_cast<KK_FLOAT>(0.5);
 
       MathExtraKokkos::angmom_to_omega(angmom,ex,ey,ez,inertia,omega);
 
       // store the updated rotational state back to the (double) body
-      b.angmom[0]=angmom[0]; b.angmom[1]=angmom[1]; b.angmom[2]=angmom[2];
-      b.omega[0]=omega[0]; b.omega[1]=omega[1]; b.omega[2]=omega[2];
+      b.angmom[0]=static_cast<double>(angmom[0]);
+      b.angmom[1]=static_cast<double>(angmom[1]);
+      b.angmom[2]=static_cast<double>(angmom[2]);
+      b.omega[0]=static_cast<double>(omega[0]);
+      b.omega[1]=static_cast<double>(omega[1]);
+      b.omega[2]=static_cast<double>(omega[2]);
     });
 }
 
diff --git a/src/KOKKOS/fix_rigid_small_kokkos.cpp b/src/KOKKOS/fix_rigid_small_kokkos.cpp
index f93db95e5fc..6cab6b510f7 100644
--- a/src/KOKKOS/fix_rigid_small_kokkos.cpp
+++ b/src/KOKKOS/fix_rigid_small_kokkos.cpp
@@ -799,7 +799,9 @@ void FixRigidSmallKokkos<DeviceType>::initial_integrate(int vflag)
 
   // virial setup before call to set_xv
 
-  v_init(vflag);
+  // the per-atom virial is a dual view grown in grow_arrays(), so the plain
+  // base-class array must not be allocated (alloc = 0)
+  v_init(vflag,0);
 
   // forward communicate updated info of all bodies
 
@@ -849,12 +851,20 @@ void FixRigidSmallKokkos<DeviceType>::operator()(TagInitialIntegrate, const int
   KK_FLOAT inertia[3] = {(KK_FLOAT)b.inertia[0],(KK_FLOAT)b.inertia[1],(KK_FLOAT)b.inertia[2]};
   KK_FLOAT omega[3];
   MathExtraKokkos::angmom_to_omega(angmom,ex,ey,ez,inertia,omega);
-  MathExtraKokkos::richardson(b.quat,angmom,omega,inertia,dtq);
+  MathExtraKokkos::richardson(b.quat,angmom,omega,inertia,static_cast<KK_FLOAT>(dtq));
   MathExtraKokkos::q_to_exyz(b.quat,ex,ey,ez);
-  b.ex_space[0]=ex[0]; b.ex_space[1]=ex[1]; b.ex_space[2]=ex[2];
-  b.ey_space[0]=ey[0]; b.ey_space[1]=ey[1]; b.ey_space[2]=ey[2];
-  b.ez_space[0]=ez[0]; b.ez_space[1]=ez[1]; b.ez_space[2]=ez[2];
-  b.omega[0]=omega[0]; b.omega[1]=omega[1]; b.omega[2]=omega[2];
+  b.ex_space[0]=static_cast<double>(ex[0]);
+  b.ex_space[1]=static_cast<double>(ex[1]);
+  b.ex_space[2]=static_cast<double>(ex[2]);
+  b.ey_space[0]=static_cast<double>(ey[0]);
+  b.ey_space[1]=static_cast<double>(ey[1]);
+  b.ey_space[2]=static_cast<double>(ey[2]);
+  b.ez_space[0]=static_cast<double>(ez[0]);
+  b.ez_space[1]=static_cast<double>(ez[1]);
+  b.ez_space[2]=static_cast<double>(ez[2]);
+  b.omega[0]=static_cast<double>(omega[0]);
+  b.omega[1]=static_cast<double>(omega[1]);
+  b.omega[2]=static_cast<double>(omega[2]);
 }
 
 /* ----------------------------------------------------------------------
@@ -907,16 +917,19 @@ void FixRigidSmallKokkos<DeviceType>::apply_langevin_thermostat_kokkos()
       KK_FLOAT omega[3] = {(KK_FLOAT)b.omega[0],(KK_FLOAT)b.omega[1],(KK_FLOAT)b.omega[2]};
       KK_FLOAT wbody[3], tbody[3], lang[3];
       MathExtraKokkos::transpose_matvec(ex,ey,ez,omega,wbody);
-      tbody[0] = b.inertia[0]*gamma1*wbody[0] + sqrt(b.inertia[0])*gamma2*(rand_gen.drand()-0.5);
-      tbody[1] = b.inertia[1]*gamma1*wbody[1] + sqrt(b.inertia[1])*gamma2*(rand_gen.drand()-0.5);
-      tbody[2] = b.inertia[2]*gamma1*wbody[2] + sqrt(b.inertia[2])*gamma2*(rand_gen.drand()-0.5);
+      tbody[0] = static_cast<KK_FLOAT>(b.inertia[0]*gamma1*static_cast<double>(wbody[0]) +
+                                       sqrt(b.inertia[0])*gamma2*(rand_gen.drand()-0.5));
+      tbody[1] = static_cast<KK_FLOAT>(b.inertia[1]*gamma1*static_cast<double>(wbody[1]) +
+                                       sqrt(b.inertia[1])*gamma2*(rand_gen.drand()-0.5));
+      tbody[2] = static_cast<KK_FLOAT>(b.inertia[2]*gamma1*static_cast<double>(wbody[2]) +
+                                       sqrt(b.inertia[2])*gamma2*(rand_gen.drand()-0.5));
 
       // convert langevin torque from body frame back to space frame
 
       MathExtraKokkos::matvec(ex,ey,ez,tbody,lang);
-      l_d_langextra(ibody,3) = lang[0];
-      l_d_langextra(ibody,4) = lang[1];
-      l_d_langextra(ibody,5) = lang[2];
+      l_d_langextra(ibody,3) = static_cast<double>(lang[0]);
+      l_d_langextra(ibody,4) = static_cast<double>(lang[1]);
+      l_d_langextra(ibody,5) = static_cast<double>(lang[2]);
 
       l_rand_pool.free_state(rand_gen);
     });
@@ -1026,28 +1039,28 @@ void FixRigidSmallKokkos<DeviceType>::compute_forces_and_torques_kokkos()
       if (d_atom2body(i) < 0) return;
       Body &b = d_body(d_atom2body(i));
 
-      Kokkos::atomic_add(&b.fcm[0], d_f(i,0));
-      Kokkos::atomic_add(&b.fcm[1], d_f(i,1));
-      Kokkos::atomic_add(&b.fcm[2], d_f(i,2));
+      Kokkos::atomic_add(&b.fcm[0], static_cast<double>(d_f(i,0)));
+      Kokkos::atomic_add(&b.fcm[1], static_cast<double>(d_f(i,1)));
+      Kokkos::atomic_add(&b.fcm[2], static_cast<double>(d_f(i,2)));
 
       Few<double,3> x_i;
-      x_i[0] = d_x(i,0);
-      x_i[1] = d_x(i,1);
-      x_i[2] = d_x(i,2);
+      x_i[0] = static_cast<double>(d_x(i,0));
+      x_i[1] = static_cast<double>(d_x(i,1));
+      x_i[2] = static_cast<double>(d_x(i,2));
       auto unwrap = DomainKokkos::unmap(prd,h,triclinic,x_i,d_xcmimage(i));
       double dx = unwrap[0] - b.xcm[0];
       double dy = unwrap[1] - b.xcm[1];
       double dz = unwrap[2] - b.xcm[2];
 
-      Kokkos::atomic_add(&b.torque[0], dy*d_f(i,2) - dz*d_f(i,1));
-      Kokkos::atomic_add(&b.torque[1], dz*d_f(i,0) - dx*d_f(i,2));
-      Kokkos::atomic_add(&b.torque[2], dx*d_f(i,1) - dy*d_f(i,0));
+      Kokkos::atomic_add(&b.torque[0], dy*static_cast<double>(d_f(i,2)) - dz*static_cast<double>(d_f(i,1)));
+      Kokkos::atomic_add(&b.torque[1], dz*static_cast<double>(d_f(i,0)) - dx*static_cast<double>(d_f(i,2)));
+      Kokkos::atomic_add(&b.torque[2], dx*static_cast<double>(d_f(i,1)) - dy*static_cast<double>(d_f(i,0)));
 
       // extended particle's own torque (e.g. granular/dipole) adds to the body
       if (ext_torque && (d_eflags_l(i) & RigidConst::TORQUE)) {
-        Kokkos::atomic_add(&b.torque[0], d_torque_l(i,0));
-        Kokkos::atomic_add(&b.torque[1], d_torque_l(i,1));
-        Kokkos::atomic_add(&b.torque[2], d_torque_l(i,2));
+        Kokkos::atomic_add(&b.torque[0], static_cast<double>(d_torque_l(i,0)));
+        Kokkos::atomic_add(&b.torque[1], static_cast<double>(d_torque_l(i,1)));
+        Kokkos::atomic_add(&b.torque[2], static_cast<double>(d_torque_l(i,2)));
       }
     }
   );
@@ -1143,7 +1156,9 @@ void FixRigidSmallKokkos<DeviceType>::final_integrate()
       KK_FLOAT inertia[3] = {(KK_FLOAT)b.inertia[0],(KK_FLOAT)b.inertia[1],(KK_FLOAT)b.inertia[2]};
       KK_FLOAT omega[3];
       MathExtraKokkos::angmom_to_omega(angmom,ex,ey,ez,inertia,omega);
-      b.omega[0]=omega[0]; b.omega[1]=omega[1]; b.omega[2]=omega[2];
+      b.omega[0]=static_cast<double>(omega[0]);
+      b.omega[1]=static_cast<double>(omega[1]);
+      b.omega[2]=static_cast<double>(omega[2]);
     }
   );
 
@@ -1334,7 +1349,7 @@ void FixRigidSmallKokkos<DeviceType>::set_xv_kokkos(int setxflag)
   if(evflag){
     if(vflag_global){
       for(int i = 0; i < 6; i++){
-        virial[i] += ev.v[i];
+        virial[i] += static_cast<double>(ev.v[i]);
       }
     }
     if(vflag_atom){
@@ -1368,17 +1383,17 @@ void FixRigidSmallKokkos<DeviceType>::operator()(TagSetXV<SETXFLAG>, const int i
 
   if (evflag) {
     if (triclinic == 0) {
-      x0 = d_x(i,0) + xbox*xprd;
-      x1 = d_x(i,1) + ybox*yprd;
-      x2 = d_x(i,2) + zbox*zprd;
+      x0 = static_cast<double>(d_x(i,0)) + xbox*xprd;
+      x1 = static_cast<double>(d_x(i,1)) + ybox*yprd;
+      x2 = static_cast<double>(d_x(i,2)) + zbox*zprd;
     } else {
-      x0 = d_x(i,0) + xbox*xprd + ybox*xy + zbox*xz;
-      x1 = d_x(i,1) + ybox*yprd + zbox*yz;
-      x2 = d_x(i,2) + zbox*zprd;
+      x0 = static_cast<double>(d_x(i,0)) + xbox*xprd + ybox*xy + zbox*xz;
+      x1 = static_cast<double>(d_x(i,1)) + ybox*yprd + zbox*yz;
+      x2 = static_cast<double>(d_x(i,2)) + zbox*zprd;
     }
-    v0 = d_v(i,0);
-    v1 = d_v(i,1);
-    v2 = d_v(i,2);
+    v0 = static_cast<double>(d_v(i,0));
+    v1 = static_cast<double>(d_v(i,1));
+    v2 = static_cast<double>(d_v(i,2));
   }
 
   // x = displacement from center-of-mass, based on body orientation
@@ -1391,9 +1406,12 @@ void FixRigidSmallKokkos<DeviceType>::operator()(TagSetXV<SETXFLAG>, const int i
   KK_FLOAT delta[3];
   MathExtraKokkos::matvec(ex,ey,ez,displace,delta);
 
-  d_v(i,0) = b.omega[1]*delta[2] - b.omega[2]*delta[1] + b.vcm[0];
-  d_v(i,1) = b.omega[2]*delta[0] - b.omega[0]*delta[2] + b.vcm[1];
-  d_v(i,2) = b.omega[0]*delta[1] - b.omega[1]*delta[0] + b.vcm[2];
+  d_v(i,0) = static_cast<KK_FLOAT>(b.omega[1]*static_cast<double>(delta[2]) -
+                                   b.omega[2]*static_cast<double>(delta[1]) + b.vcm[0]);
+  d_v(i,1) = static_cast<KK_FLOAT>(b.omega[2]*static_cast<double>(delta[0]) -
+                                   b.omega[0]*static_cast<double>(delta[2]) + b.vcm[1]);
+  d_v(i,2) = static_cast<KK_FLOAT>(b.omega[0]*static_cast<double>(delta[1]) -
+                                   b.omega[1]*static_cast<double>(delta[0]) + b.vcm[2]);
 
   // add center of mass to displacement
   // map back into periodic box via xbox,ybox,zbox
@@ -1401,13 +1419,13 @@ void FixRigidSmallKokkos<DeviceType>::operator()(TagSetXV<SETXFLAG>, const int i
 
   if constexpr(SETXFLAG) {
     if (triclinic == 0) {
-      d_x(i,0) = delta[0] + b.xcm[0] - xbox*xprd;
-      d_x(i,1) = delta[1] + b.xcm[1] - ybox*yprd;
-      d_x(i,2) = delta[2] + b.xcm[2] - zbox*zprd;
+      d_x(i,0) = static_cast<KK_FLOAT>(static_cast<double>(delta[0]) + b.xcm[0] - xbox*xprd);
+      d_x(i,1) = static_cast<KK_FLOAT>(static_cast<double>(delta[1]) + b.xcm[1] - ybox*yprd);
+      d_x(i,2) = static_cast<KK_FLOAT>(static_cast<double>(delta[2]) + b.xcm[2] - zbox*zprd);
     } else {
-      d_x(i,0) = delta[0] + b.xcm[0] - xbox*xprd - ybox*xy - zbox*xz;
-      d_x(i,1) = delta[1] + b.xcm[1] - ybox*yprd - zbox*yz;
-      d_x(i,2) = delta[2] + b.xcm[2] - zbox*zprd;
+      d_x(i,0) = static_cast<KK_FLOAT>(static_cast<double>(delta[0]) + b.xcm[0] - xbox*xprd - ybox*xy - zbox*xz);
+      d_x(i,1) = static_cast<KK_FLOAT>(static_cast<double>(delta[1]) + b.xcm[1] - ybox*yprd - zbox*yz);
+      d_x(i,2) = static_cast<KK_FLOAT>(static_cast<double>(delta[2]) + b.xcm[2] - zbox*zprd);
     }
   }
 
@@ -1419,11 +1437,11 @@ void FixRigidSmallKokkos<DeviceType>::operator()(TagSetXV<SETXFLAG>, const int i
 
   if (evflag) {
     double massone;
-    if (d_rmass.data()) massone = d_rmass(i);
-    else massone = d_mass(d_type(i));
-    double fc0 = massone*(d_v(i,0) - v0)/dtf - d_f(i,0);
-    double fc1 = massone*(d_v(i,1) - v1)/dtf - d_f(i,1);
-    double fc2 = massone*(d_v(i,2) - v2)/dtf - d_f(i,2);
+    if (d_rmass.data()) massone = static_cast<double>(d_rmass(i));
+    else massone = static_cast<double>(d_mass(d_type(i)));
+    double fc0 = massone*(static_cast<double>(d_v(i,0)) - v0)/dtf - static_cast<double>(d_f(i,0));
+    double fc1 = massone*(static_cast<double>(d_v(i,1)) - v1)/dtf - static_cast<double>(d_f(i,1));
+    double fc2 = massone*(static_cast<double>(d_v(i,2)) - v2)/dtf - static_cast<double>(d_f(i,2));
 
     double vr[6];
     vr[0] = 0.5*x0*fc0;
@@ -1443,9 +1461,9 @@ void FixRigidSmallKokkos<DeviceType>::operator()(TagSetXV<SETXFLAG>, const int i
   if (extended) {
     const int ef = d_eflags(i);
     if (ef & RigidConst::SPHERE) {
-      d_omega(i,0) = b.omega[0];
-      d_omega(i,1) = b.omega[1];
-      d_omega(i,2) = b.omega[2];
+      d_omega(i,0) = static_cast<KK_FLOAT>(b.omega[0]);
+      d_omega(i,1) = static_cast<KK_FLOAT>(b.omega[1]);
+      d_omega(i,2) = static_cast<KK_FLOAT>(b.omega[2]);
     }
     // ellipsoid: compose body orientation with the particle's body-frame
     // orientation to get its space-frame quaternion, and set its angmom
@@ -1458,9 +1476,12 @@ void FixRigidSmallKokkos<DeviceType>::operator()(TagSetXV<SETXFLAG>, const int i
       MathExtraKokkos::qnormalize(quatatom);
       const KK_FLOAT rm = d_rmass(i);
       KK_FLOAT ione[3];
-      ione[0] = RigidConst::EINERTIA*rm * (shape[1]*shape[1] + shape[2]*shape[2]);
-      ione[1] = RigidConst::EINERTIA*rm * (shape[0]*shape[0] + shape[2]*shape[2]);
-      ione[2] = RigidConst::EINERTIA*rm * (shape[0]*shape[0] + shape[1]*shape[1]);
+      ione[0] = static_cast<KK_FLOAT>(RigidConst::EINERTIA*static_cast<double>(rm) *
+                                      (shape[1]*shape[1] + shape[2]*shape[2]));
+      ione[1] = static_cast<KK_FLOAT>(RigidConst::EINERTIA*static_cast<double>(rm) *
+                                      (shape[0]*shape[0] + shape[2]*shape[2]));
+      ione[2] = static_cast<KK_FLOAT>(RigidConst::EINERTIA*static_cast<double>(rm) *
+                                      (shape[0]*shape[0] + shape[1]*shape[1]));
       KK_FLOAT exone[3], eyone[3], ezone[3], am[3];
       KK_FLOAT omegae[3] = {(KK_FLOAT)b.omega[0],(KK_FLOAT)b.omega[1],(KK_FLOAT)b.omega[2]};
       MathExtraKokkos::q_to_exyz(quatatom, exone, eyone, ezone);
@@ -1494,9 +1515,9 @@ void FixRigidSmallKokkos<DeviceType>::operator()(TagUpdateXGC, const int ibody)
   KK_FLOAT xgc_body[3] = {(KK_FLOAT)b.xgc_body[0],(KK_FLOAT)b.xgc_body[1],(KK_FLOAT)b.xgc_body[2]};
   KK_FLOAT xgc[3];
   MathExtraKokkos::matvec(ex,ey,ez,xgc_body,xgc);
-  b.xgc[0] = xgc[0] + b.xcm[0];
-  b.xgc[1] = xgc[1] + b.xcm[1];
-  b.xgc[2] = xgc[2] + b.xcm[2];
+  b.xgc[0] = static_cast<double>(xgc[0]) + b.xcm[0];
+  b.xgc[1] = static_cast<double>(xgc[1]) + b.xcm[1];
+  b.xgc[2] = static_cast<double>(xgc[2]) + b.xcm[2];
 }
 
 
@@ -2976,14 +2997,15 @@ double FixRigidSmallKokkos<DeviceType>::extract_erotational()
       MathExtraKokkos::quat_to_mat(d_body(i).quat,rot);
       MathExtraKokkos::transpose_matvec(rot,angmom,wbody);
       if (inertia[0] == 0.0) wbody[0] = 0.0;
-      else wbody[0] /= inertia[0];
+      else wbody[0] = static_cast<KK_FLOAT>(static_cast<double>(wbody[0]) / inertia[0]);
       if (inertia[1] == 0.0) wbody[1] = 0.0;
-      else wbody[1] /= inertia[1];
+      else wbody[1] = static_cast<KK_FLOAT>(static_cast<double>(wbody[1]) / inertia[1]);
       if (inertia[2] == 0.0) wbody[2] = 0.0;
-      else wbody[2] /= inertia[2];
+      else wbody[2] = static_cast<KK_FLOAT>(static_cast<double>(wbody[2]) / inertia[2]);
 
-      erotate += inertia[0]*wbody[0]*wbody[0] + inertia[1]*wbody[1]*wbody[1] +
-        inertia[2]*wbody[2]*wbody[2];
+      erotate += inertia[0]*static_cast<double>(wbody[0])*static_cast<double>(wbody[0]) +
+        inertia[1]*static_cast<double>(wbody[1])*static_cast<double>(wbody[1]) +
+        inertia[2]*static_cast<double>(wbody[2])*static_cast<double>(wbody[2]);
     },
     erotate
   );
@@ -3028,14 +3050,15 @@ double FixRigidSmallKokkos<DeviceType>::compute_scalar()
       MathExtraKokkos::quat_to_mat(d_body(i).quat,rot);
       MathExtraKokkos::transpose_matvec(rot,angmom,wbody);
       if (inertia[0] == 0.0) wbody[0] = 0.0;
-      else wbody[0] /= inertia[0];
+      else wbody[0] = static_cast<KK_FLOAT>(static_cast<double>(wbody[0]) / inertia[0]);
       if (inertia[1] == 0.0) wbody[1] = 0.0;
-      else wbody[1] /= inertia[1];
+      else wbody[1] = static_cast<KK_FLOAT>(static_cast<double>(wbody[1]) / inertia[1]);
       if (inertia[2] == 0.0) wbody[2] = 0.0;
-      else wbody[2] /= inertia[2];
+      else wbody[2] = static_cast<KK_FLOAT>(static_cast<double>(wbody[2]) / inertia[2]);
 
-      t += inertia[0]*wbody[0]*wbody[0] + inertia[1]*wbody[1]*wbody[1] +
-        inertia[2]*wbody[2]*wbody[2];
+      t += inertia[0]*static_cast<double>(wbody[0])*static_cast<double>(wbody[0]) +
+        inertia[1]*static_cast<double>(wbody[1])*static_cast<double>(wbody[1]) +
+        inertia[2]*static_cast<double>(wbody[2])*static_cast<double>(wbody[2]);
     },
     t
   );
@@ -3107,12 +3130,12 @@ template<class DeviceType>
 KOKKOS_INLINE_FUNCTION
 void FixRigidSmallKokkos<DeviceType>::v_tally(EV_FLOAT &ev, int i, double vtot[6]) const{
   if (vflag_global) {
-    ev.v[0] += vtot[0];
-    ev.v[1] += vtot[1];
-    ev.v[2] += vtot[2];
-    ev.v[3] += vtot[3];
-    ev.v[4] += vtot[4];
-    ev.v[5] += vtot[5];
+    ev.v[0] += static_cast<KK_ACC_FLOAT>(vtot[0]);
+    ev.v[1] += static_cast<KK_ACC_FLOAT>(vtot[1]);
+    ev.v[2] += static_cast<KK_ACC_FLOAT>(vtot[2]);
+    ev.v[3] += static_cast<KK_ACC_FLOAT>(vtot[3]);
+    ev.v[4] += static_cast<KK_ACC_FLOAT>(vtot[4]);
+    ev.v[5] += static_cast<KK_ACC_FLOAT>(vtot[5]);
   }
 
   if (vflag_atom) {
diff --git a/src/KOKKOS/fix_setforce_kokkos.cpp b/src/KOKKOS/fix_setforce_kokkos.cpp
index ddca48175a9..5bd8f91885a 100644
--- a/src/KOKKOS/fix_setforce_kokkos.cpp
+++ b/src/KOKKOS/fix_setforce_kokkos.cpp
@@ -82,11 +82,11 @@ void FixSetForceKokkos<DeviceType>::post_force(int /*vflag*/)
   // update region if necessary
 
   if (region) {
-    if (!(utils::strmatch(region->style, "^block") || utils::strmatch(region->style, "^sphere")))
-      error->all(FLERR,"Cannot (yet) use {}-style region with fix setforce/kk",region->style);
+    KokkosBase* regionKKBase = dynamic_cast<KokkosBase*>(region);
+    if (!regionKKBase)
+      error->all(FLERR,"Cannot use fix setforce/kk with region style {} that has no KOKKOS support",region->style);
     region->prematch();
     DAT::tdual_int_1d k_match = DAT::tdual_int_1d("setforce:k_match",nlocal);
-    KokkosBase* regionKKBase = dynamic_cast<KokkosBase*>(region);
     regionKKBase->match_all_kokkos(groupbit,k_match);
     k_match.template sync<DeviceType>();
     d_match = k_match.template view<DeviceType>();
diff --git a/src/KOKKOS/fix_settorque_atom_kokkos.cpp b/src/KOKKOS/fix_settorque_atom_kokkos.cpp
new file mode 100644
index 00000000000..3489e466540
--- /dev/null
+++ b/src/KOKKOS/fix_settorque_atom_kokkos.cpp
@@ -0,0 +1,208 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "fix_settorque_atom_kokkos.h"
+
+#include "atom_kokkos.h"
+#include "atom_masks.h"
+#include "error.h"
+#include "input.h"
+#include "kokkos_base.h"
+#include "memory_kokkos.h"
+#include "modify.h"
+#include "region.h"
+#include "update.h"
+#include "variable.h"
+
+using namespace LAMMPS_NS;
+
+enum { NONE, CONSTANT, EQUAL, ATOM };
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+FixSetTorqueAtomKokkos<DeviceType>::FixSetTorqueAtomKokkos(LAMMPS *lmp, int narg, char **arg) :
+  FixSetTorqueAtom(lmp, narg, arg)
+{
+  kokkosable = 1;
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = TORQUE_MASK | MASK_MASK;
+  datamask_modify = TORQUE_MASK;
+
+  // the base class allocated a plain storque array; release it here so that the
+  // dual view created in post_force() takes over without orphaning it
+
+  memory->destroy(storque);
+  storque = nullptr;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+FixSetTorqueAtomKokkos<DeviceType>::~FixSetTorqueAtomKokkos()
+{
+  if (copymode) return;
+  memoryKK->destroy_kokkos(k_storque,storque);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void FixSetTorqueAtomKokkos<DeviceType>::init()
+{
+  FixSetTorqueAtom::init();
+
+  if (utils::strmatch(update->integrate_style,"^respa"))
+    error->all(FLERR,"Cannot (yet) use respa with fix settorque/atom/kk");
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void FixSetTorqueAtomKokkos<DeviceType>::post_force(int /*vflag*/)
+{
+  atomKK->sync(execution_space,datamask_read);
+
+  d_torque = atomKK->k_torque.view<DeviceType>();
+  d_mask = atomKK->k_mask.view<DeviceType>();
+
+  const int nlocal = atom->nlocal;
+
+  // update region if necessary
+
+  if (region) {
+    auto *regionKKBase = dynamic_cast<KokkosBase *>(region);
+    if (!regionKKBase)
+      error->all(FLERR,"Cannot (yet) use {}-style region with fix settorque/atom/kk",
+                 region->style);
+    region->prematch();
+    DAT::tdual_int_1d k_match = DAT::tdual_int_1d("settorque/atom:k_match",nlocal);
+    regionKKBase->match_all_kokkos(groupbit,k_match);
+    k_match.template sync<DeviceType>();
+    d_match = k_match.template view<DeviceType>();
+  }
+
+  // reallocate storque array if necessary
+
+  if (varflag == ATOM && atom->nmax > maxatom) {
+    maxatom = atom->nmax;
+    memoryKK->destroy_kokkos(k_storque,storque);
+    memoryKK->create_kokkos(k_storque,storque,maxatom,3,"settorque/atom:storque");
+    d_storque = k_storque.view<DeviceType>();
+  }
+
+  double_3 toriginal_kk;
+  torque_flag = 0;
+
+  if (varflag == CONSTANT) {
+    copymode = 1;
+    Kokkos::parallel_reduce(
+      Kokkos::RangePolicy<DeviceType,TagFixSetTorqueAtomConstant>(0,nlocal),*this,toriginal_kk);
+    copymode = 0;
+
+  // variable torques, wrap with clear/add
+
+  } else {
+
+    modify->clearstep_compute();
+
+    if (xstyle == EQUAL) xvalue = input->variable->compute_equal(xvar);
+    else if (xstyle == ATOM)
+      input->variable->compute_atom(xvar,igroup,&storque[0][0],3,0);
+    if (ystyle == EQUAL) yvalue = input->variable->compute_equal(yvar);
+    else if (ystyle == ATOM)
+      input->variable->compute_atom(yvar,igroup,&storque[0][1],3,0);
+    if (zstyle == EQUAL) zvalue = input->variable->compute_equal(zvar);
+    else if (zstyle == ATOM)
+      input->variable->compute_atom(zvar,igroup,&storque[0][2],3,0);
+
+    modify->addstep_compute(update->ntimestep + 1);
+
+    // atom-style variables are evaluated on the host, so the result has to be
+    // copied to the device for the kernel below
+
+    if (varflag == ATOM) {
+      k_storque.modify_host();
+      k_storque.sync<DeviceType>();
+    }
+
+    copymode = 1;
+    Kokkos::parallel_reduce(
+      Kokkos::RangePolicy<DeviceType,TagFixSetTorqueAtomNonConstant>(0,nlocal),*this,toriginal_kk);
+    copymode = 0;
+  }
+
+  atomKK->modified(execution_space,datamask_modify);
+
+  toriginal[0] = toriginal_kk.d0;
+  toriginal[1] = toriginal_kk.d1;
+  toriginal[2] = toriginal_kk.d2;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void FixSetTorqueAtomKokkos<DeviceType>::operator()(TagFixSetTorqueAtomConstant, const int &i,
+                                                    double_3 &toriginal_kk) const
+{
+  const KK_FLOAT xvalue_kk = static_cast<KK_FLOAT>(xvalue);
+  const KK_FLOAT yvalue_kk = static_cast<KK_FLOAT>(yvalue);
+  const KK_FLOAT zvalue_kk = static_cast<KK_FLOAT>(zvalue);
+  if (d_mask[i] & groupbit) {
+    if (region && !d_match[i]) return;
+    toriginal_kk.d0 += static_cast<double>(d_torque(i,0));
+    toriginal_kk.d1 += static_cast<double>(d_torque(i,1));
+    toriginal_kk.d2 += static_cast<double>(d_torque(i,2));
+    if (xstyle) d_torque(i,0) = static_cast<KK_ACC_FLOAT>(xvalue_kk);
+    if (ystyle) d_torque(i,1) = static_cast<KK_ACC_FLOAT>(yvalue_kk);
+    if (zstyle) d_torque(i,2) = static_cast<KK_ACC_FLOAT>(zvalue_kk);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void FixSetTorqueAtomKokkos<DeviceType>::operator()(TagFixSetTorqueAtomNonConstant, const int &i,
+                                                    double_3 &toriginal_kk) const
+{
+  const KK_FLOAT xvalue_kk = static_cast<KK_FLOAT>(xvalue);
+  const KK_FLOAT yvalue_kk = static_cast<KK_FLOAT>(yvalue);
+  const KK_FLOAT zvalue_kk = static_cast<KK_FLOAT>(zvalue);
+  if (d_mask[i] & groupbit) {
+    if (region && !d_match[i]) return;
+    toriginal_kk.d0 += static_cast<double>(d_torque(i,0));
+    toriginal_kk.d1 += static_cast<double>(d_torque(i,1));
+    toriginal_kk.d2 += static_cast<double>(d_torque(i,2));
+    if (xstyle == ATOM) d_torque(i,0) = static_cast<KK_ACC_FLOAT>(d_storque(i,0));
+    else if (xstyle) d_torque(i,0) = static_cast<KK_ACC_FLOAT>(xvalue_kk);
+    if (ystyle == ATOM) d_torque(i,1) = static_cast<KK_ACC_FLOAT>(d_storque(i,1));
+    else if (ystyle) d_torque(i,1) = static_cast<KK_ACC_FLOAT>(yvalue_kk);
+    if (zstyle == ATOM) d_torque(i,2) = static_cast<KK_ACC_FLOAT>(d_storque(i,2));
+    else if (zstyle) d_torque(i,2) = static_cast<KK_ACC_FLOAT>(zvalue_kk);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+namespace LAMMPS_NS {
+template class FixSetTorqueAtomKokkos<LMPDeviceType>;
+#ifdef LMP_KOKKOS_GPU
+template class FixSetTorqueAtomKokkos<LMPHostType>;
+#endif
+}
diff --git a/src/KOKKOS/fix_settorque_atom_kokkos.h b/src/KOKKOS/fix_settorque_atom_kokkos.h
new file mode 100644
index 00000000000..7fc55e59a2b
--- /dev/null
+++ b/src/KOKKOS/fix_settorque_atom_kokkos.h
@@ -0,0 +1,68 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef FIX_CLASS
+// clang-format off
+FixStyle(settorque/atom/kk,FixSetTorqueAtomKokkos<LMPDeviceType>);
+FixStyle(settorque/atom/kk/device,FixSetTorqueAtomKokkos<LMPDeviceType>);
+FixStyle(settorque/atom/kk/host,FixSetTorqueAtomKokkos<LMPHostType>);
+// clang-format on
+#else
+
+// clang-format off
+#ifndef LMP_FIX_SETTORQUE_ATOM_KOKKOS_H
+#define LMP_FIX_SETTORQUE_ATOM_KOKKOS_H
+
+#include "fix_settorque_atom.h"
+
+#include "fix_setforce_kokkos.h"    // for double_3
+#include "kokkos_type.h"
+
+namespace LAMMPS_NS {
+
+struct TagFixSetTorqueAtomConstant{};
+struct TagFixSetTorqueAtomNonConstant{};
+
+template<class DeviceType>
+class FixSetTorqueAtomKokkos : public FixSetTorqueAtom {
+ public:
+  typedef DeviceType device_type;
+  typedef ArrayTypes<DeviceType> AT;
+  typedef double_3 value_type;
+
+  FixSetTorqueAtomKokkos(class LAMMPS *, int, char **);
+  ~FixSetTorqueAtomKokkos() override;
+  void init() override;
+  void post_force(int) override;
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagFixSetTorqueAtomConstant, const int&, double_3&) const;
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagFixSetTorqueAtomNonConstant, const int&, double_3&) const;
+
+ private:
+  DAT::ttransform_kkfloat_2d k_storque;
+  typename AT::t_kkfloat_2d_randomread d_storque;
+  typename AT::t_int_1d d_match;
+
+  typename AT::t_kkacc_1d_3 d_torque;
+  typename AT::t_int_1d_randomread d_mask;
+};
+
+}
+
+#endif
+#endif
diff --git a/src/KOKKOS/fix_shake_kokkos.cpp b/src/KOKKOS/fix_shake_kokkos.cpp
index 4fff360a394..601fd9da223 100644
--- a/src/KOKKOS/fix_shake_kokkos.cpp
+++ b/src/KOKKOS/fix_shake_kokkos.cpp
@@ -49,6 +49,12 @@ FixShakeKokkos<DeviceType>::FixShakeKokkos(LAMMPS *lmp, int narg, char **arg) :
   if (store_flag)
     error->all(FLERR, "Option 'store yes' is not (yet) supported by fix {}/kk", style);
 
+  // the centroid virial of the SHAKE constraint forces is not (yet) computed
+  // by the Kokkos kernels, so do not claim it is available.  compute
+  // centroid/stress/atom then errors out instead of silently reporting zeros.
+
+  centroidstressflag = CENTROID_NOTAVAIL;
+
   datamask_read = EMPTY_MASK;
   datamask_modify = EMPTY_MASK;
 
@@ -141,6 +147,7 @@ FixShakeKokkos<DeviceType>::~FixShakeKokkos()
   memoryKK->destroy_kokkos(k_list,list);
   memoryKK->destroy_kokkos(k_closest_list,closest_list);
 
+  memoryKK->destroy_kokkos(k_eatom,eatom);
   memoryKK->destroy_kokkos(k_vatom,vatom);
 }
 
@@ -152,6 +159,15 @@ FixShakeKokkos<DeviceType>::~FixShakeKokkos()
 template<class DeviceType>
 void FixShakeKokkos<DeviceType>::init()
 {
+  // FixShake::init() reads shake_flag/shake_atom/shake_type through the
+  // plain host pointers to recompute angle_distance[]; comm->exchange()
+  // updates the device copies only, so the host side must be brought
+  // current before FixShake::init() can see this run's cluster data
+
+  k_shake_flag.sync_host();
+  k_shake_atom.sync_host();
+  k_shake_type.sync_host();
+
   FixShake::init();
 
   if (utils::strmatch(update->integrate_style,"^respa"))
@@ -345,17 +361,49 @@ template<class DeviceType>
 void FixShakeKokkos<DeviceType>::min_post_force(int vflag)
 {
   int eflag = eflag_pre_reverse;
-  ev_init(eflag, vflag);
+
+  // the per-atom virial is accumulated into a dual view, so the plain
+  // base-class arrays must not be allocated here (alloc = 0)
+
+  ev_init(eflag, vflag, 0);
+
+  // reallocate the per-atom energy and virial dual views if necessary
+
+  if (eflag_atom) {
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"shake:eatom");
+    d_eatom = k_eatom.template view<DeviceType>();
+  }
+  if (vflag_atom) {
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,"shake:vatom");
+    d_vatom = k_vatom.template view<DeviceType>();
+  }
+
   ebond = 0.0;
+  nlocal = atomKK->nlocal;
 
   atomKK->sync(execution_space, X_MASK | F_MASK);
   k_shake_flag.sync<DeviceType>();
+  k_shake_atom.sync<DeviceType>();
   k_shake_type.sync<DeviceType>();
   k_list.sync<DeviceType>();
   k_closest_list.sync<DeviceType>();
   k_bond_distance.sync<DeviceType>();
   k_angle_distance.sync<DeviceType>();
 
+  // the restraint energy and virial are credited to the owner of each atom,
+  // which requires mapping image atoms back through the atom map
+
+  map_style = atom->map_style;
+  if (map_style == Atom::MAP_ARRAY) {
+    k_map_array = atomKK->k_map_array;
+    k_map_array.template sync<DeviceType>();
+  } else if (map_style == Atom::MAP_HASH) {
+    k_map_hash = atomKK->k_map_hash;
+    k_map_hash.template sync<DeviceType>();
+  }
+
   // Assign class member views for Tagged Kernel access
   this->d_x = atomKK->k_x.view<DeviceType>();
   this->d_f = atomKK->k_f.view<DeviceType>();
@@ -369,10 +417,15 @@ void FixShakeKokkos<DeviceType>::min_post_force(int vflag)
   if (neighflag != HALF)
     need_dup = std::is_same_v<NeedDup_v<HALFTHREAD,DeviceType>, Kokkos::Experimental::ScatterDuplicated>;
 
-  if (need_dup)
-    dup_f = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterDuplicated>(d_f);
-  else
-    ndup_f = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterNonDuplicated>(d_f);
+  if (need_dup) {
+    dup_f     = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterDuplicated>(d_f);
+    dup_eatom = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterDuplicated>(d_eatom);
+    dup_vatom = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterDuplicated>(d_vatom);
+  } else {
+    ndup_f     = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterNonDuplicated>(d_f);
+    ndup_eatom = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterNonDuplicated>(d_eatom);
+    ndup_vatom = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterNonDuplicated>(d_vatom);
+  }
 
   copymode = 1;
 
@@ -396,20 +449,27 @@ void FixShakeKokkos<DeviceType>::min_post_force(int vflag)
   EV_FLOAT ev;
 
   if (neighflag == HALF) {
-    if(vflag)
+    if (evflag)
       Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagFixShakeMinPostForce<HALF,1>>(0, nlist), *this, ev);
     else
-      Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagFixShakeMinPostForce<HALF,0>>(0, nlist), *this);
+      Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagFixShakeMinPostForce<HALF,0>>(0, nlist), *this, ev);
   } else {
-    if(vflag)
+    if (evflag)
       Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagFixShakeMinPostForce<HALFTHREAD,1>>(0, nlist), *this, ev);
     else
-      Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagFixShakeMinPostForce<HALFTHREAD,0>>(0, nlist), *this);
+      Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagFixShakeMinPostForce<HALFTHREAD,0>>(0, nlist), *this, ev);
   }
 
   copymode = 0;
 
-  if (need_dup) Kokkos::Experimental::contribute(d_f, dup_f);
+  // reduction over duplicated memory
+
+  if (need_dup) {
+    Kokkos::Experimental::contribute(d_f, dup_f);
+    if (eflag_atom) Kokkos::Experimental::contribute(d_eatom, dup_eatom);
+    if (vflag_atom) Kokkos::Experimental::contribute(d_vatom, dup_vatom);
+  }
+
   comm->reverse_comm(this);
   this->ebond = static_cast<double>(ev.evdwl);
 
@@ -422,31 +482,50 @@ void FixShakeKokkos<DeviceType>::min_post_force(int vflag)
     virial[5] += static_cast<double>(ev.v[5]);
   }
 
+  if (eflag_atom) {
+    k_eatom.template modify<DeviceType>();
+    k_eatom.sync_host();
+  }
+  if (vflag_atom) {
+    k_vatom.template modify<DeviceType>();
+    k_vatom.sync_host();
+  }
+
   atomKK->modified(execution_space, F_MASK);
 
+  // free duplicated memory
+
+  if (need_dup) {
+    dup_f = {};
+    dup_eatom = {};
+    dup_vatom = {};
+  }
+
   if (update->ntimestep == next_output) {
     atomKK->modified(execution_space, X_MASK);
     stats();
   }
-
-  if (need_dup) dup_f = {};
 }
 
 /* ---------------------------------------------------------------------- */
 
 template<class DeviceType>
-template<int NEIGHFLAG, int VFLAG>
+template<int NEIGHFLAG, int EVFLAG>
 KOKKOS_INLINE_FUNCTION
-void FixShakeKokkos<DeviceType>::operator()(TagFixShakeMinPostForce<NEIGHFLAG,VFLAG>, const int &i, EV_FLOAT &ev) const
+void FixShakeKokkos<DeviceType>::operator()(TagFixShakeMinPostForce<NEIGHFLAG,EVFLAG>, const int &i, EV_FLOAT &ev) const
 {
   auto v_f = ScatterViewHelper<NeedDup_v<NEIGHFLAG,DeviceType>, decltype(dup_f), decltype(ndup_f)>::get(dup_f, ndup_f);
   auto a_f = v_f.template access<AtomicDup_v<NEIGHFLAG,DeviceType>>();
 
   const int m = d_list[i];
   const int flag = d_shake_flag[m];
-  const int i0 = d_closest_list(i, 0);
 
-  auto apply_restraint = [&](int idx0, int idx1, int type_idx, bool is_angle) {
+  // slot0 and slot1 index the cluster, so that both the (possibly image)
+  // atom positions and the global atom IDs can be looked up
+
+  auto apply_restraint = [&](int slot0, int slot1, int type_idx, bool is_angle) {
+    const int idx0 = d_closest_list(i, slot0);
+    const int idx1 = d_closest_list(i, slot1);
     if (idx0 < 0 || idx1 < 0) return (KK_FLOAT)0.0;
     const KK_FLOAT d0 = is_angle ? d_angle_distance[type_idx] : d_bond_distance[type_idx];
     const KK_FLOAT delx = d_x(idx0, 0) - d_x(idx1, 0);
@@ -463,20 +542,41 @@ void FixShakeKokkos<DeviceType>::operator()(TagFixShakeMinPostForce<NEIGHFLAG,VF
     a_f(idx1, 0) -= static_cast<KK_ACC_FLOAT>(delx * fbond);
     a_f(idx1, 1) -= static_cast<KK_ACC_FLOAT>(dely * fbond);
     a_f(idx1, 2) -= static_cast<KK_ACC_FLOAT>(delz * fbond);
-    ev.evdwl += static_cast<KK_ACC_FLOAT>(eb);
-    if (VFLAG) {
-      ev.v[0] += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.5) * delx * delx * fbond);
-      ev.v[1] += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.5) * dely * dely * fbond);
-      ev.v[2] += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.5) * delz * delz * fbond);
-      ev.v[3] += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.5) * delx * dely * fbond);
-      ev.v[4] += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.5) * delx * delz * fbond);
-      ev.v[5] += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.5) * dely * delz * fbond);
+
+    // energy and virial are shared out over the owned atoms of the pair, as
+    // FixShake::bond_force() does.  the closest image of an atom owned by
+    // this processor is mapped back onto the owner first, so that a cluster
+    // reaching across a periodic boundary is still credited to both atoms.
+
+    int atomlist[2];
+    int count = 0;
+    const int own0 = AtomKokkos::map_kokkos<DeviceType>(d_shake_atom(m,slot0),map_style,
+                                                        k_map_array,k_map_hash);
+    const int own1 = AtomKokkos::map_kokkos<DeviceType>(d_shake_atom(m,slot1),map_style,
+                                                        k_map_array,k_map_hash);
+    if ((own0 >= 0) && (own0 < nlocal)) atomlist[count++] = own0;
+    if ((own1 >= 0) && (own1 < nlocal)) atomlist[count++] = own1;
+
+    const KK_FLOAT total = static_cast<KK_FLOAT>(2.0);
+    ev.evdwl += static_cast<KK_ACC_FLOAT>((static_cast<KK_FLOAT>(count)/total) * eb);
+
+    if (EVFLAG) {
+      KK_FLOAT v[6];
+      v[0] = static_cast<KK_FLOAT>(0.5) * delx * delx * fbond;
+      v[1] = static_cast<KK_FLOAT>(0.5) * dely * dely * fbond;
+      v[2] = static_cast<KK_FLOAT>(0.5) * delz * delz * fbond;
+      v[3] = static_cast<KK_FLOAT>(0.5) * delx * dely * fbond;
+      v[4] = static_cast<KK_FLOAT>(0.5) * delx * delz * fbond;
+      v[5] = static_cast<KK_FLOAT>(0.5) * dely * delz * fbond;
+      ev_tally<NEIGHFLAG>(ev,count,atomlist,total,eb,v);
     }
     if (output_every && !is_angle) {
-      Kokkos::atomic_add(&d_b_stats(type_idx, 0), 1.0);
-      Kokkos::atomic_add(&d_b_stats(type_idx, 1), (double)r);
-      Kokkos::atomic_add(&d_b_stats(type_idx, 0), 1.0);
-      Kokkos::atomic_add(&d_b_stats(type_idx, 1), (double)r);
+      // only atoms owned by this processor are counted, as on the CPU
+      const double nown = (double) ((idx0 < nlocal) + (idx1 < nlocal));
+      if (nown > 0.0) {
+        Kokkos::atomic_add(&d_b_stats(type_idx, 0), nown);
+        Kokkos::atomic_add(&d_b_stats(type_idx, 1), nown * (double)r);
+      }
       Kokkos::atomic_max(&d_b_stats(type_idx, 2), (double)r);
       Kokkos::atomic_min(&d_b_stats(type_idx, 3), (double)r);
     }
@@ -484,24 +584,26 @@ void FixShakeKokkos<DeviceType>::operator()(TagFixShakeMinPostForce<NEIGHFLAG,VF
   };
 
   if (flag == 2) {
-    apply_restraint(i0, d_closest_list(i, 1), d_shake_type(m, 0), false);
+    apply_restraint(0, 1, d_shake_type(m, 0), false);
   } else if (flag == 3) {
-    apply_restraint(i0, d_closest_list(i, 1), d_shake_type(m, 0), false);
-    apply_restraint(i0, d_closest_list(i, 2), d_shake_type(m, 1), false);
+    apply_restraint(0, 1, d_shake_type(m, 0), false);
+    apply_restraint(0, 2, d_shake_type(m, 1), false);
   } else if (flag == 4) {
-    apply_restraint(i0, d_closest_list(i, 1), d_shake_type(m, 0), false);
-    apply_restraint(i0, d_closest_list(i, 2), d_shake_type(m, 1), false);
-    apply_restraint(i0, d_closest_list(i, 3), d_shake_type(m, 2), false);
+    apply_restraint(0, 1, d_shake_type(m, 0), false);
+    apply_restraint(0, 2, d_shake_type(m, 1), false);
+    apply_restraint(0, 3, d_shake_type(m, 2), false);
   } else if (flag == 1) {
     int i1 = d_closest_list(i, 1);
     int i2 = d_closest_list(i, 2);
-    KK_FLOAT r1 = apply_restraint(i0, i1, d_shake_type(m, 0), false);
-    KK_FLOAT r2 = apply_restraint(i0, i2, d_shake_type(m, 1), false);
-    KK_FLOAT r3 = apply_restraint(i1, i2, d_shake_type(m, 2), true);
+    KK_FLOAT r1 = apply_restraint(0, 1, d_shake_type(m, 0), false);
+    KK_FLOAT r2 = apply_restraint(0, 2, d_shake_type(m, 1), false);
+    KK_FLOAT r3 = apply_restraint(1, 2, d_shake_type(m, 2), true);
     if (output_every) {
       KK_FLOAT angle = Kokkos::acos((r1*r1 + r2*r2 - r3*r3) / (static_cast<KK_FLOAT>(2.0)*r1*r2)) * static_cast<KK_FLOAT>(180.0)/static_cast<KK_FLOAT>(MY_PI);
       int mt = d_shake_type(m, 2);
-      int count = (i0 < nlocal) + (i1 < nlocal) + (i2 < nlocal);
+      // the plain style counts the angle once per owned outer atom and
+      // leaves the central one out, see FixShake::bond_force()
+      int count = (i1 < nlocal) + (i2 < nlocal);
       if (count > 0) {
         Kokkos::atomic_add(&d_a_stats(mt, 0), (double)count);
         Kokkos::atomic_add(&d_a_stats(mt, 1), (double)count * static_cast<double>(angle));
@@ -513,11 +615,11 @@ void FixShakeKokkos<DeviceType>::operator()(TagFixShakeMinPostForce<NEIGHFLAG,VF
 }
 
 template<class DeviceType>
-template<int NEIGHFLAG, int VFLAG>
+template<int NEIGHFLAG, int EVFLAG>
 KOKKOS_INLINE_FUNCTION
-void FixShakeKokkos<DeviceType>::operator()(TagFixShakeMinPostForce<NEIGHFLAG,VFLAG>, const int &i) const {
+void FixShakeKokkos<DeviceType>::operator()(TagFixShakeMinPostForce<NEIGHFLAG,EVFLAG>, const int &i) const {
   EV_FLOAT ev;
-  this->template operator()<NEIGHFLAG>(TagFixShakeMinPostForce<NEIGHFLAG,VFLAG>(), i, ev);
+  this->template operator()<NEIGHFLAG>(TagFixShakeMinPostForce<NEIGHFLAG,EVFLAG>(), i, ev);
 }
 
 /* ----------------------------------------------------------------------
@@ -566,15 +668,26 @@ void FixShakeKokkos<DeviceType>::post_force(int vflag)
   comm->forward_comm(this);
   k_xshake.sync<DeviceType>();
 
-  // virial setup
+  // energy and virial setup, as FixShake::post_force() does.  the per-atom
+  // energy and virial are accumulated into dual views, so the plain
+  // base-class arrays must not be allocated here (alloc = 0)
 
-  v_init(vflag);
+  int eflag = eflag_pre_reverse;
+  ev_init(eflag,vflag,0);
 
-  // reallocate per-atom arrays if necessary
+  // reallocate the per-atom energy and virial dual views if necessary.  the
+  // constraint forces contribute no per-atom energy during dynamics, but the
+  // freshly created view keeps it zeroed rather than holding on to whatever
+  // a preceding minimization left behind
 
+  if (eflag_atom) {
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"shake:eatom");
+    d_eatom = k_eatom.template view<DeviceType>();
+  }
   if (vflag_atom) {
     memoryKK->destroy_kokkos(k_vatom,vatom);
-    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,"improper:vatom");
+    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,"shake:vatom");
     d_vatom = k_vatom.template view<DeviceType>();
   }
 
@@ -639,8 +752,10 @@ void FixShakeKokkos<DeviceType>::post_force(int vflag)
 
   // reduction over duplicated memory
 
-  if (need_dup)
+  if (need_dup) {
     Kokkos::Experimental::contribute(d_f,dup_f);
+    if (vflag_atom) Kokkos::Experimental::contribute(d_vatom,dup_vatom);
+  }
 
   atomKK->modified(execution_space,F_MASK);
 
@@ -1617,9 +1732,13 @@ void FixShakeKokkos<DeviceType>::stats()
 template<class DeviceType>
 void FixShakeKokkos<DeviceType>::grow_arrays(int nmax)
 {
-  k_shake_flag.sync_device();
-  k_shake_atom.sync_device();
-  k_shake_type.sync_device();
+  // grow_kokkos() grows the host side and hands the plain pointers below it
+  // back to the base class, which reads and writes the clusters through them,
+  // so the host side is the one that has to be current here
+
+  k_shake_flag.sync_host();
+  k_shake_atom.sync_host();
+  k_shake_type.sync_host();
 
   memoryKK->grow_kokkos(k_shake_flag,shake_flag,nmax,"shake:shake_flag");
   memoryKK->grow_kokkos(k_shake_atom,shake_atom,nmax,4,"shake:shake_atom");
@@ -1988,6 +2107,13 @@ int FixShakeKokkos<DeviceType>::pack_forward_comm_kokkos(int n, DAT::tdual_int_1
                                                          DAT::tdual_double_1d &k_buf,
                                                          int pbc_flag, int* pbc)
 {
+  // the host variant below syncs before it reads and claims after it writes;
+  // this one has to do the same, or the buffer is packed from whichever side
+  // the device copy last held and the ghosts it unpacks are discarded by the
+  // next sync
+
+  k_xshake.sync<DeviceType>();
+
   d_sendlist = k_sendlist.view<DeviceType>();
   d_buf = k_buf.view<DeviceType>();
 
@@ -2032,13 +2158,14 @@ template<class DeviceType>
 int FixShakeKokkos<DeviceType>::pack_forward_comm(int n, int *list, double *buf,
                                 int pbc_flag, int *pbc)
 {
-  k_xshake.sync_host();
-
-  int m = FixShake::pack_forward_comm(n,list,buf,pbc_flag,pbc);
+  // packing only reads the host copy, so bring it up to date but do not
+  // claim it: with correct_coordinates() this packs the coordinates through
+  // xshake = x, and a claim here would leave both sides of k_xshake claimed
+  // once unconstrained_update() writes the device side again
 
-  k_xshake.modify_host();
+  k_xshake.sync_host();
 
-  return m;
+  return FixShake::pack_forward_comm(n,list,buf,pbc_flag,pbc);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -2049,6 +2176,8 @@ void FixShakeKokkos<DeviceType>::unpack_forward_comm_kokkos(int n, int first_in,
   first = first_in;
   d_buf = buf.view<DeviceType>();
   Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagFixShakeUnpackForwardComm>(0,n),*this);
+
+  k_xshake.modify<DeviceType>();
 }
 
 template<class DeviceType>
@@ -2183,6 +2312,32 @@ void FixShakeKokkos<DeviceType>::correct_coordinates(int vflag) {
   atomKK->modified(Host,X_MASK|V_MASK|F_MASK);
 }
 
+/* ----------------------------------------------------------------------
+   tally energy and virial into global and per-atom accumulators
+   n = # of local owned atoms involved, with local indices in list
+   eng = total energy for the interaction involving total atoms
+   increment per-atom energy of each atom in list by 1/total fraction
+   mirrors Fix::ev_tally()
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+template<int NEIGHFLAG>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void FixShakeKokkos<DeviceType>::ev_tally(EV_FLOAT &ev, int n, int *atomlist, KK_FLOAT total,
+     KK_FLOAT eng, KK_FLOAT *v) const
+{
+  if (eflag_atom) {
+    auto v_eatom = ScatterViewHelper<NeedDup_v<NEIGHFLAG,DeviceType>,decltype(dup_eatom),decltype(ndup_eatom)>::get(dup_eatom,ndup_eatom);
+    auto a_eatom = v_eatom.template access<AtomicDup_v<NEIGHFLAG,DeviceType>>();
+    const KK_FLOAT fraction = eng/total;
+    for (int i = 0; i < n; i++)
+      a_eatom(atomlist[i]) += static_cast<KK_ACC_FLOAT>(fraction);
+  }
+
+  v_tally<NEIGHFLAG>(ev,n,atomlist,total,v);
+}
+
 /* ----------------------------------------------------------------------
    tally virial into global and per-atom accumulators
    n = # of local owned atoms involved, with local indices in list
diff --git a/src/KOKKOS/fix_shake_kokkos.h b/src/KOKKOS/fix_shake_kokkos.h
index 13a4dd6f896..afea28d331f 100644
--- a/src/KOKKOS/fix_shake_kokkos.h
+++ b/src/KOKKOS/fix_shake_kokkos.h
@@ -32,7 +32,7 @@ namespace LAMMPS_NS {
 
 struct TagFixShakePreNeighbor{};
 
-template<int NEIGHFLAG, int VFLAG>
+template<int NEIGHFLAG, int EVFLAG>
 struct TagFixShakeMinPostForce{};
 
 template<int NEIGHFLAG, int EVFLAG>
@@ -86,13 +86,13 @@ class FixShakeKokkos : public FixShake, public KokkosBase {
   KOKKOS_INLINE_FUNCTION
   void operator()(TagFixShakePreNeighbor, const int&) const;
 
-  template<int NEIGHFLAG, int VFLAG>
+  template<int NEIGHFLAG, int EVFLAG>
   KOKKOS_INLINE_FUNCTION
-  void operator()(TagFixShakeMinPostForce<NEIGHFLAG,VFLAG>, const int&, EV_FLOAT&) const;
+  void operator()(TagFixShakeMinPostForce<NEIGHFLAG,EVFLAG>, const int&, EV_FLOAT&) const;
 
-  template<int NEIGHFLAG, int VFLAG>
+  template<int NEIGHFLAG, int EVFLAG>
   KOKKOS_INLINE_FUNCTION
-  void operator()(TagFixShakeMinPostForce<NEIGHFLAG,VFLAG>, const int&) const;
+  void operator()(TagFixShakeMinPostForce<NEIGHFLAG,EVFLAG>, const int&) const;
 
   template<int NEIGHFLAG, int EVFLAG>
 // NOLINTNEXTLINE
@@ -234,6 +234,11 @@ class FixShakeKokkos : public FixShake, public KokkosBase {
   KOKKOS_INLINE_FUNCTION
   void v_tally(EV_FLOAT&, int, int *, KK_FLOAT, KK_FLOAT *) const;
 
+  template<int NEIGHFLAG>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void ev_tally(EV_FLOAT&, int, int *, KK_FLOAT, KK_FLOAT, KK_FLOAT *) const;
+
   int first,nsend;
 
   typename AT::t_int_1d d_sendlist;
diff --git a/src/KOKKOS/fix_spring_kokkos.cpp b/src/KOKKOS/fix_spring_kokkos.cpp
index 076ec0b99d7..541ef5fff28 100644
--- a/src/KOKKOS/fix_spring_kokkos.cpp
+++ b/src/KOKKOS/fix_spring_kokkos.cpp
@@ -112,6 +112,7 @@ void FixSpringKokkos<DeviceType>::post_force(int /*vflag*/)
       rmass = atomKK->k_rmass.view<DeviceType>();
       Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType,TagFixSpringTetherRmass>(0,nlocal),*this);
     } else {
+      atomKK->k_mass.sync<DeviceType>();
       mass = atomKK->k_mass.view<DeviceType>();
       type = atomKK->k_type.view<DeviceType>();
       Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType,TagFixSpringTether>(0,nlocal),*this);
@@ -182,6 +183,7 @@ void FixSpringKokkos<DeviceType>::post_force(int /*vflag*/)
       rmass = atomKK->k_rmass.view<DeviceType>();
       Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType,TagFixSpringCoupleRmass>(0,nlocal),*this);
     } else {
+      atomKK->k_mass.sync<DeviceType>();
       mass = atomKK->k_mass.view<DeviceType>();
       type = atomKK->k_type.view<DeviceType>();
       Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType,TagFixSpringCouple>(0,nlocal),*this);
diff --git a/src/KOKKOS/fix_spring_rg_kokkos.cpp b/src/KOKKOS/fix_spring_rg_kokkos.cpp
new file mode 100644
index 00000000000..ee923f07177
--- /dev/null
+++ b/src/KOKKOS/fix_spring_rg_kokkos.cpp
@@ -0,0 +1,198 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "fix_spring_rg_kokkos.h"
+
+#include "atom_kokkos.h"
+#include "atom_masks.h"
+#include "domain_kokkos.h"
+#include "error.h"
+#include "group.h"
+#include "update.h"
+
+#include <cmath>
+
+using namespace LAMMPS_NS;
+using namespace FixConst;
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+FixSpringRGKokkos<DeviceType>::FixSpringRGKokkos(LAMMPS *lmp, int narg, char **arg) :
+  FixSpringRG(lmp, narg, arg)
+{
+  kokkosable = 1;
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = EMPTY_MASK;
+  datamask_modify = EMPTY_MASK;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void FixSpringRGKokkos<DeviceType>::init()
+{
+  // the base class init() computes the group mass and, on the first run
+  // with the "rg0 NULL" option, the reference radius of gyration on the host
+
+  atomKK->sync(Host, X_MASK | IMAGE_MASK | MASK_MASK | TYPE_MASK | RMASS_MASK);
+
+  FixSpringRG::init();
+
+  if (utils::strmatch(update->integrate_style,"^respa"))
+    error->all(FLERR, Error::NOLASTLINE, "Cannot (yet) use respa with fix spring/rg/kk");
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void FixSpringRGKokkos<DeviceType>::post_force(int /*vflag*/)
+{
+  atomKK->sync(execution_space, X_MASK | F_MASK | IMAGE_MASK | MASK_MASK | TYPE_MASK | RMASS_MASK);
+
+  x = atomKK->k_x.view<DeviceType>();
+  f = atomKK->k_f.view<DeviceType>();
+  image = atomKK->k_image.view<DeviceType>();
+  mask = atomKK->k_mask.view<DeviceType>();
+  l_rmass_flag = (atom->rmass != nullptr) ? 1 : 0;
+  if (l_rmass_flag) {
+    rmass = atomKK->k_rmass.view<DeviceType>();
+  } else {
+    atomKK->k_mass.sync<DeviceType>();
+    mass = atomKK->k_mass.view<DeviceType>();
+    type = atomKK->k_type.view<DeviceType>();
+  }
+  const int nlocal = atom->nlocal;
+
+  prd = Few<double,3>(domain->prd);
+  h = Few<double,6>(domain->h);
+  triclinic = domain->triclinic;
+
+  // total mass and center of mass of the group, reduced on the device
+  // from unwrapped coordinates (mirrors Group::mass() + Group::xcm())
+
+  double mlocal[4], mall[4];
+  copymode = 1;
+  Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType,TagFixSpringRGXcm>(0,nlocal),*this,mlocal);
+  copymode = 0;
+  MPI_Allreduce(mlocal,mall,4,MPI_DOUBLE,MPI_SUM,world);
+
+  if (group->dynamic[igroup]) masstotal = mall[3];
+
+  l_xcm[0] = l_xcm[1] = l_xcm[2] = 0.0;
+  if (masstotal > 0.0) {
+    l_xcm[0] = mall[0]/masstotal;
+    l_xcm[1] = mall[1]/masstotal;
+    l_xcm[2] = mall[2]/masstotal;
+  }
+
+  // radius of gyration about the center of mass, reduced on the device
+  // (mirrors Group::gyration(); only slot 0 of the reduction is used)
+
+  double rglocal[4], rgall[4];
+  copymode = 1;
+  Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType,TagFixSpringRGGyration>(0,nlocal),*this,rglocal);
+  copymode = 0;
+  MPI_Allreduce(rglocal,rgall,4,MPI_DOUBLE,MPI_SUM,world);
+
+  double rg = 0.0;
+  if (masstotal > 0.0) rg = sqrt(rgall[0]/masstotal);
+
+  // rg == 0 means that either there are no atoms in the group or that
+  //         they are exactly on top of each other. nothing to do then
+
+  if ((rg == 0.0) || (masstotal == 0.0)) return;
+
+  // apply restoring forces to atoms on device
+
+  l_coeff = 2.0 * k * (1.0 - rg0/rg) / masstotal;
+
+  copymode = 1;
+  Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType,TagFixSpringRGApply>(0,nlocal),*this);
+  copymode = 0;
+
+  atomKK->modified(execution_space, F_MASK);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void FixSpringRGKokkos<DeviceType>::operator()(TagFixSpringRGXcm, const int &i, value_type result) const
+{
+  if (mask[i] & groupbit) {
+    Few<double,3> x_i;
+    x_i[0] = static_cast<double>(x(i,0));
+    x_i[1] = static_cast<double>(x(i,1));
+    x_i[2] = static_cast<double>(x(i,2));
+    auto unwrap = DomainKokkos::unmap(prd,h,triclinic,x_i,image(i));
+    const double massone = l_rmass_flag ? (double)rmass[i] : (double)mass[type[i]];
+    result[0] += massone * unwrap[0];
+    result[1] += massone * unwrap[1];
+    result[2] += massone * unwrap[2];
+    result[3] += massone;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void FixSpringRGKokkos<DeviceType>::operator()(TagFixSpringRGGyration, const int &i, value_type result) const
+{
+  if (mask[i] & groupbit) {
+    Few<double,3> x_i;
+    x_i[0] = static_cast<double>(x(i,0));
+    x_i[1] = static_cast<double>(x(i,1));
+    x_i[2] = static_cast<double>(x(i,2));
+    auto unwrap = DomainKokkos::unmap(prd,h,triclinic,x_i,image(i));
+    const double dx = unwrap[0] - l_xcm[0];
+    const double dy = unwrap[1] - l_xcm[1];
+    const double dz = unwrap[2] - l_xcm[2];
+    const double massone = l_rmass_flag ? (double)rmass[i] : (double)mass[type[i]];
+    result[0] += massone * (dx*dx + dy*dy + dz*dz);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void FixSpringRGKokkos<DeviceType>::operator()(TagFixSpringRGApply, const int &i) const
+{
+  if (mask[i] & groupbit) {
+    Few<double,3> x_i;
+    x_i[0] = static_cast<double>(x(i,0));
+    x_i[1] = static_cast<double>(x(i,1));
+    x_i[2] = static_cast<double>(x(i,2));
+    auto unwrap = DomainKokkos::unmap(prd,h,triclinic,x_i,image(i));
+    const double massone = l_rmass_flag ? (double)rmass[i] : (double)mass[type[i]];
+    f(i,0) -= static_cast<KK_ACC_FLOAT>(l_coeff * massone * (unwrap[0] - l_xcm[0]));
+    f(i,1) -= static_cast<KK_ACC_FLOAT>(l_coeff * massone * (unwrap[1] - l_xcm[1]));
+    f(i,2) -= static_cast<KK_ACC_FLOAT>(l_coeff * massone * (unwrap[2] - l_xcm[2]));
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+namespace LAMMPS_NS {
+template class FixSpringRGKokkos<LMPDeviceType>;
+#ifdef LMP_KOKKOS_GPU
+template class FixSpringRGKokkos<LMPHostType>;
+#endif
+}
diff --git a/src/KOKKOS/fix_spring_rg_kokkos.h b/src/KOKKOS/fix_spring_rg_kokkos.h
new file mode 100644
index 00000000000..45553574207
--- /dev/null
+++ b/src/KOKKOS/fix_spring_rg_kokkos.h
@@ -0,0 +1,83 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef FIX_CLASS
+// clang-format off
+FixStyle(spring/rg/kk,FixSpringRGKokkos<LMPDeviceType>);
+FixStyle(spring/rg/kk/device,FixSpringRGKokkos<LMPDeviceType>);
+FixStyle(spring/rg/kk/host,FixSpringRGKokkos<LMPHostType>);
+// clang-format on
+#else
+
+// clang-format off
+#ifndef LMP_FIX_SPRING_RG_KOKKOS_H
+#define LMP_FIX_SPRING_RG_KOKKOS_H
+
+#include "fix_spring_rg.h"
+#include "kokkos_few.h"
+#include "kokkos_type.h"
+
+namespace LAMMPS_NS {
+
+struct TagFixSpringRGXcm{};
+struct TagFixSpringRGGyration{};
+struct TagFixSpringRGApply{};
+
+template<class DeviceType>
+class FixSpringRGKokkos : public FixSpringRG {
+ public:
+  typedef DeviceType device_type;
+  typedef ArrayTypes<DeviceType> AT;
+  typedef double value_type[];
+  const int value_count = 4;
+
+  FixSpringRGKokkos(class LAMMPS *, int, char **);
+  ~FixSpringRGKokkos() override = default;
+  void init() override;
+  void post_force(int) override;
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagFixSpringRGXcm, const int &, value_type) const;
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagFixSpringRGGyration, const int &, value_type) const;
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagFixSpringRGApply, const int &) const;
+
+ private:
+  typename AT::t_kkfloat_1d_3_lr_randomread x;
+  typename AT::t_kkacc_1d_3 f;
+  typename AT::t_imageint_1d_randomread image;
+  typename AT::t_int_1d_randomread mask;
+  typename AT::t_int_1d_randomread type;
+  typename AT::t_kkfloat_1d_randomread rmass;
+  typename AT::t_kkfloat_1d_randomread mass;
+
+  Few<double,3> prd;
+  Few<double,6> h;
+  int triclinic;
+
+  // set before each kernel launch
+  int l_rmass_flag;
+  double l_xcm[3];
+  double l_coeff;    // 2*k*(1-rg0/rg)/masstotal
+};
+
+}    // namespace LAMMPS_NS
+
+#endif
+#endif
diff --git a/src/KOKKOS/fix_spring_self_kokkos.cpp b/src/KOKKOS/fix_spring_self_kokkos.cpp
index 3431130e9b5..d556649b2e8 100644
--- a/src/KOKKOS/fix_spring_self_kokkos.cpp
+++ b/src/KOKKOS/fix_spring_self_kokkos.cpp
@@ -180,23 +180,33 @@ void FixSpringSelfKokkos<DeviceType>::copy_arrays(int i, int j, int delflag)
 template<class DeviceType>
 // NOLINTNEXTLINE
 KOKKOS_INLINE_FUNCTION
-void FixSpringSelfKokkos<DeviceType>::pack_exchange_item(const int &mysend, int &offset, const bool &/*final*/) const
+void FixSpringSelfKokkos<DeviceType>::pack_exchange_item(const int &mysend, int &offset, const bool &final) const
 {
   const int i = d_exchange_sendlist(mysend);
 
-  int m = nsend + offset;
-  d_buf[mysend] = m;
-  d_buf[m++] = static_cast<double>(d_xoriginal(i,0));
-  d_buf[m++] = static_cast<double>(d_xoriginal(i,1));
-  d_buf[m++] = static_cast<double>(d_xoriginal(i,2));
-  if (mysend == nsend-1) d_count() = m;
-  offset = m - nsend;
-
-  const int j = d_copylist(mysend);
-  if (j > -1) {
-    d_xoriginal(i,0) = d_xoriginal(j,0);
-    d_xoriginal(i,1) = d_xoriginal(j,1);
-    d_xoriginal(i,2) = d_xoriginal(j,2);
+  // the scan runs this functor once to accumulate the offsets and once more
+  // with final set to pack.  the buffer must only be written and the vacated
+  // slot only be refilled in the final pass, otherwise the first pass has
+  // already overwritten the values of atom i with those of atom j when the
+  // final pass packs them.  same pattern as fix shake/kk and neigh/history/kk
+
+  if (!final) {
+    offset += 3;
+  } else {
+    int m = nsend + offset;
+    d_buf[mysend] = m;
+    d_buf[m++] = static_cast<double>(d_xoriginal(i,0));
+    d_buf[m++] = static_cast<double>(d_xoriginal(i,1));
+    d_buf[m++] = static_cast<double>(d_xoriginal(i,2));
+    if (mysend == nsend-1) d_count() = m;
+    offset = m - nsend;
+
+    const int j = d_copylist(mysend);
+    if (j > -1) {
+      d_xoriginal(i,0) = d_xoriginal(j,0);
+      d_xoriginal(i,1) = d_xoriginal(j,1);
+      d_xoriginal(i,2) = d_xoriginal(j,2);
+    }
   }
 }
 
@@ -258,9 +268,9 @@ void FixSpringSelfKokkos<DeviceType>::operator()(TagFixSpringSelfUnpackExchange,
     if (i >= nrecv1)
       m = nextrarecv1 + d_buf[nextrarecv1 + i - nrecv1];
 
-    d_xoriginal(index,0) = static_cast<tagint> (d_buf[m++]);
-    d_xoriginal(index,1) = static_cast<tagint> (d_buf[m++]);
-    d_xoriginal(index,2) = static_cast<tagint> (d_buf[m++]);
+    d_xoriginal(index,0) = static_cast<KK_FLOAT> (d_buf[m++]);
+    d_xoriginal(index,1) = static_cast<KK_FLOAT> (d_buf[m++]);
+    d_xoriginal(index,2) = static_cast<KK_FLOAT> (d_buf[m++]);
   }
 }
 
@@ -301,13 +311,11 @@ void FixSpringSelfKokkos<DeviceType>::unpack_exchange_kokkos(
 template<class DeviceType>
 int FixSpringSelfKokkos<DeviceType>::pack_exchange(int i, double *buf)
 {
-  k_xoriginal.sync_host();
-
-  int m = FixSpringSelf::pack_exchange(i,buf);
+  // the base class only reads xoriginal, so no modify_host() here
 
-  k_xoriginal.modify_host();
+  k_xoriginal.sync_host();
 
-  return m;
+  return FixSpringSelf::pack_exchange(i,buf);
 }
 
 /* ----------------------------------------------------------------------
@@ -326,6 +334,34 @@ int FixSpringSelfKokkos<DeviceType>::unpack_exchange(int nlocal, double *buf)
   return m;
 }
 
+/* ----------------------------------------------------------------------
+   pack values in local atom-based arrays for restart file
+   the base class reads the host copy, which may be stale after a
+   device-side exchange, so sync it first (read-only: no modify_host)
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+int FixSpringSelfKokkos<DeviceType>::pack_restart(int i, double *buf)
+{
+  k_xoriginal.sync_host();
+
+  return FixSpringSelf::pack_restart(i,buf);
+}
+
+/* ----------------------------------------------------------------------
+   unpack values from atom->extra array to restart the fix
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void FixSpringSelfKokkos<DeviceType>::unpack_restart(int nlocal, int nth)
+{
+  k_xoriginal.sync_host();
+
+  FixSpringSelf::unpack_restart(nlocal,nth);
+
+  k_xoriginal.modify_host();
+}
+
 namespace LAMMPS_NS {
 template class FixSpringSelfKokkos<LMPDeviceType>;
 #ifdef LMP_KOKKOS_GPU
diff --git a/src/KOKKOS/fix_spring_self_kokkos.h b/src/KOKKOS/fix_spring_self_kokkos.h
index a13d8060749..d4016cc037c 100644
--- a/src/KOKKOS/fix_spring_self_kokkos.h
+++ b/src/KOKKOS/fix_spring_self_kokkos.h
@@ -66,6 +66,8 @@ class FixSpringSelfKokkos : public FixSpringSelf, public KokkosBase {
 
   int pack_exchange(int, double *) override;
   int unpack_exchange(int, double *) override;
+  int pack_restart(int, double *) override;
+  void unpack_restart(int, int) override;
 
  protected:
   int nrecv1,nextrarecv1;
diff --git a/src/KOKKOS/fix_store_force_kokkos.cpp b/src/KOKKOS/fix_store_force_kokkos.cpp
new file mode 100644
index 00000000000..58452e317f6
--- /dev/null
+++ b/src/KOKKOS/fix_store_force_kokkos.cpp
@@ -0,0 +1,118 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "fix_store_force_kokkos.h"
+
+#include "atom_kokkos.h"
+#include "atom_masks.h"
+#include "error.h"
+#include "memory_kokkos.h"
+#include "update.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+FixStoreForceKokkos<DeviceType>::FixStoreForceKokkos(LAMMPS *lmp, int narg, char **arg) :
+  FixStoreForce(lmp, narg, arg)
+{
+  kokkosable = 1;
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = F_MASK | MASK_MASK;
+  datamask_modify = EMPTY_MASK;
+
+  // the base constructor allocated foriginal with Memory; redo it as a
+  // dual view so the kernel can fill it on the device
+
+  memory->destroy(foriginal);
+  foriginal = nullptr;
+  nmax = 0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+FixStoreForceKokkos<DeviceType>::~FixStoreForceKokkos()
+{
+  if (copymode) return;
+  memoryKK->destroy_kokkos(k_foriginal,foriginal);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void FixStoreForceKokkos<DeviceType>::init()
+{
+  FixStoreForce::init();
+
+  if (utils::strmatch(update->integrate_style,"^respa"))
+    error->all(FLERR,"Cannot (yet) use respa with fix store/force/kk");
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void FixStoreForceKokkos<DeviceType>::post_force(int /*vflag*/)
+{
+  if (atom->nmax > nmax) {
+    memoryKK->destroy_kokkos(k_foriginal,foriginal);
+    nmax = atom->nmax;
+    memoryKK->create_kokkos(k_foriginal,foriginal,nmax,3,"store/force:foriginal");
+    array_atom = foriginal;
+    d_foriginal = k_foriginal.template view<DeviceType>();
+  }
+
+  atomKK->sync(execution_space,datamask_read);
+
+  d_f = atomKK->k_f.view<DeviceType>();
+  d_mask = atomKK->k_mask.view<DeviceType>();
+
+  const int nlocal = atom->nlocal;
+
+  copymode = 1;
+  Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType,TagFixStoreForce>(0,nlocal),*this);
+  copymode = 0;
+
+  // array_atom is read on the host by dumps, computes and variables
+
+  k_foriginal.template modify<DeviceType>();
+  k_foriginal.sync_host();
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void FixStoreForceKokkos<DeviceType>::operator()(TagFixStoreForce, const int &i) const
+{
+  if (d_mask[i] & groupbit) {
+    d_foriginal(i,0) = static_cast<KK_FLOAT>(d_f(i,0));
+    d_foriginal(i,1) = static_cast<KK_FLOAT>(d_f(i,1));
+    d_foriginal(i,2) = static_cast<KK_FLOAT>(d_f(i,2));
+  } else {
+    d_foriginal(i,0) = d_foriginal(i,1) = d_foriginal(i,2) = 0.0;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+namespace LAMMPS_NS {
+template class FixStoreForceKokkos<LMPDeviceType>;
+#ifdef LMP_KOKKOS_GPU
+template class FixStoreForceKokkos<LMPHostType>;
+#endif
+}
diff --git a/src/KOKKOS/fix_store_force_kokkos.h b/src/KOKKOS/fix_store_force_kokkos.h
new file mode 100644
index 00000000000..3577a52a307
--- /dev/null
+++ b/src/KOKKOS/fix_store_force_kokkos.h
@@ -0,0 +1,59 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef FIX_CLASS
+// clang-format off
+FixStyle(store/force/kk,FixStoreForceKokkos<LMPDeviceType>);
+FixStyle(store/force/kk/device,FixStoreForceKokkos<LMPDeviceType>);
+FixStyle(store/force/kk/host,FixStoreForceKokkos<LMPHostType>);
+// clang-format on
+#else
+
+// clang-format off
+#ifndef LMP_FIX_STORE_FORCE_KOKKOS_H
+#define LMP_FIX_STORE_FORCE_KOKKOS_H
+
+#include "fix_store_force.h"
+#include "kokkos_type.h"
+
+namespace LAMMPS_NS {
+
+struct TagFixStoreForce{};
+
+template<class DeviceType>
+class FixStoreForceKokkos : public FixStoreForce {
+ public:
+  typedef DeviceType device_type;
+  typedef ArrayTypes<DeviceType> AT;
+
+  FixStoreForceKokkos(class LAMMPS *, int, char **);
+  ~FixStoreForceKokkos() override;
+  void init() override;
+  void post_force(int) override;
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagFixStoreForce, const int &) const;
+
+ private:
+  typename AT::t_kkacc_1d_3 d_f;
+  typename AT::t_int_1d_randomread d_mask;
+
+  DAT::ttransform_kkfloat_1d_3 k_foriginal;
+  typename AT::t_kkfloat_1d_3 d_foriginal;
+};
+
+}
+
+#endif
+#endif
diff --git a/src/KOKKOS/fix_temp_berendsen_kokkos.cpp b/src/KOKKOS/fix_temp_berendsen_kokkos.cpp
index 6c3f8b78dda..40814506056 100644
--- a/src/KOKKOS/fix_temp_berendsen_kokkos.cpp
+++ b/src/KOKKOS/fix_temp_berendsen_kokkos.cpp
@@ -18,13 +18,16 @@
 #include "compute.h"
 #include "error.h"
 #include "force.h"
+#include "group.h"
 #include "input.h"
+#include "kokkos.h"
 #include "modify.h"
 #include "update.h"
 #include "variable.h"
 #include "atom_masks.h"
 
 #include <cmath>
+#include <type_traits>
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -44,6 +47,35 @@ FixTempBerendsenKokkos<DeviceType>::FixTempBerendsenKokkos(LAMMPS *lmp, int narg
 
   datamask_read = EMPTY_MASK;
   datamask_modify = EMPTY_MASK;
+
+  // the base class created the internal temperature compute relying on the
+  // command-line -sf kk suffix.  When this style is requested with an explicit
+  // /kk suffix but without -sf kk, that compute is not a KOKKOS style and would
+  // force a host/device sync every step.  Recreate it as temp/kk in that case.
+
+  if (tflag) {
+    Compute *c = modify->get_compute_by_id(id_temp);
+    if (c && !c->kokkosable) {
+      modify->delete_compute(id_temp);
+      // match this fix's host/device flavor so a /kk/host fix gets a
+      // host-space helper (the two are identical on CPU-only builds)
+      const char *tempstyle =
+        std::is_same_v<DeviceType,LMPDeviceType> ? "temp/kk" : "temp/kk/host";
+      modify->add_compute(fmt::format("{} {} {}", id_temp, group->names[igroup], tempstyle));
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   warn if the temperature compute is not a KOKKOS style (e.g. set via
+   fix_modify temp to a non-kk compute): correct but forces per-step syncs
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void FixTempBerendsenKokkos<DeviceType>::init()
+{
+  FixTempBerendsen::init();
+  KokkosLMP::warn_nonkokkos_compute(lmp, style, temperature, "temperature");
 }
 
 /* ---------------------------------------------------------------------- */
@@ -51,10 +83,15 @@ FixTempBerendsenKokkos<DeviceType>::FixTempBerendsenKokkos(LAMMPS *lmp, int narg
 template<class DeviceType>
 void FixTempBerendsenKokkos<DeviceType>::end_of_step()
 {
-  atomKK->sync(temperature->execution_space,temperature->datamask_read);
-  double t_current = temperature->compute_scalar();
-  atomKK->modified(temperature->execution_space,temperature->datamask_modify);
-  atomKK->sync(execution_space,temperature->datamask_modify);
+  double t_current;
+  if (temperature->kokkosable)
+    t_current = temperature->compute_scalar();
+  else {
+    atomKK->sync(temperature->execution_space,temperature->datamask_read);
+    t_current = temperature->compute_scalar();
+    atomKK->modified(temperature->execution_space,temperature->datamask_modify);
+    atomKK->sync(execution_space,temperature->datamask_modify);
+  }
 
   double tdof = temperature->dof;
 
@@ -95,7 +132,7 @@ void FixTempBerendsenKokkos<DeviceType>::end_of_step()
   int nlocal = atom->nlocal;
   auto groupbit = this->groupbit;
 
-  if (which == NOBIAS) {
+  if (which == BIAS) {
     if (temperature->kokkosable) temperature->remove_bias_all_kk();
     else {
       atomKK->sync(temperature->execution_space,temperature->datamask_read);
@@ -118,8 +155,8 @@ void FixTempBerendsenKokkos<DeviceType>::end_of_step()
 
   atomKK->modified(execution_space,V_MASK);
 
-  if (which == NOBIAS) {
-    if (temperature->kokkosable) temperature->restore_bias_all();
+  if (which == BIAS) {
+    if (temperature->kokkosable) temperature->restore_bias_all_kk();
     else {
       atomKK->sync(temperature->execution_space,temperature->datamask_read);
       temperature->restore_bias_all();
diff --git a/src/KOKKOS/fix_temp_berendsen_kokkos.h b/src/KOKKOS/fix_temp_berendsen_kokkos.h
index 0b7663329b9..8e9ae7c4de8 100644
--- a/src/KOKKOS/fix_temp_berendsen_kokkos.h
+++ b/src/KOKKOS/fix_temp_berendsen_kokkos.h
@@ -36,6 +36,7 @@ class FixTempBerendsenKokkos : public FixTempBerendsen {
 
   FixTempBerendsenKokkos(class LAMMPS *, int, char **);
   ~FixTempBerendsenKokkos() override {}
+  void init() override;
   void end_of_step() override;
 };
 
diff --git a/src/KOKKOS/fix_temp_csld_kokkos.cpp b/src/KOKKOS/fix_temp_csld_kokkos.cpp
new file mode 100644
index 00000000000..afe85a848b6
--- /dev/null
+++ b/src/KOKKOS/fix_temp_csld_kokkos.cpp
@@ -0,0 +1,239 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "fix_temp_csld_kokkos.h"
+
+#include "atom_kokkos.h"
+#include "atom_masks.h"
+#include "comm.h"
+#include "compute.h"
+#include "error.h"
+#include "force.h"
+#include "group.h"
+#include "input.h"
+#include "kokkos.h"
+#include "modify.h"
+#include "random_mars.h"
+#include "update.h"
+#include "variable.h"
+
+#include <cmath>
+#include <type_traits>
+
+using namespace LAMMPS_NS;
+using namespace FixConst;
+
+enum{NOBIAS,BIAS};
+enum{CONSTANT,EQUAL};
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+FixTempCSLDKokkos<DeviceType>::FixTempCSLDKokkos(LAMMPS *lmp, int narg, char **arg) :
+  FixTempCSLD(lmp, narg, arg),
+#ifndef LMP_KOKKOS_DEBUG_RNG
+  rand_pool(utils::inumeric(FLERR, arg[6], false, lmp) + comm->me)
+#else
+  rand_pool(utils::inumeric(FLERR, arg[6], false, lmp) + comm->me, lmp)
+#endif
+{
+  kokkosable = 1;
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+
+  datamask_read = EMPTY_MASK;
+  datamask_modify = EMPTY_MASK;
+
+#ifdef LMP_KOKKOS_DEBUG_RNG
+  rand_pool.init(random, utils::inumeric(FLERR, arg[6], false, lmp) + comm->me);
+#endif
+
+  // the base class created the internal temperature compute relying on the
+  // -sf kk suffix.  If this style is requested with an explicit /kk suffix but
+  // without -sf kk, that compute is not a KOKKOS style and would force a
+  // host/device sync every step.  Recreate it as temp/kk in that case.
+
+  if (tflag) {
+    Compute *c = modify->get_compute_by_id(id_temp);
+    if (c && !c->kokkosable) {
+      modify->delete_compute(id_temp);
+      // match this fix's host/device flavor so a /kk/host fix gets a
+      // host-space helper (the two are identical on CPU-only builds)
+      const char *tempstyle =
+        std::is_same_v<DeviceType,LMPDeviceType> ? "temp/kk" : "temp/kk/host";
+      modify->add_compute(fmt::format("{} {} {}", id_temp, group->names[igroup], tempstyle));
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+FixTempCSLDKokkos<DeviceType>::~FixTempCSLDKokkos()
+{
+  if (copymode) return;
+
+#ifdef LMP_KOKKOS_DEBUG_RNG
+  rand_pool.destroy();
+#endif
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void FixTempCSLDKokkos<DeviceType>::init()
+{
+  FixTempCSLD::init();
+
+  // the CSLD bias path mixes the bias of the *saved* velocities with freshly
+  // drawn random velocities, which does not map onto remove_bias_all_kk
+  // (that operates on atom->v).  Only the unbiased case is supported on device.
+
+  if (which == BIAS)
+    error->all(FLERR, "Fix temp/csld/kk does not support a biased temperature compute");
+
+  KokkosLMP::warn_nonkokkos_compute(lmp, style, temperature, "temperature");
+}
+
+/* ----------------------------------------------------------------------
+   compute the temperature scalar on the device when possible, otherwise via
+   a host sync round-trip (correct but slow; e.g. fix_modify temp <non-kk>)
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+double FixTempCSLDKokkos<DeviceType>::temp_scalar()
+{
+  if (temperature->kokkosable) return temperature->compute_scalar();
+
+  atomKK->sync(temperature->execution_space, temperature->datamask_read);
+  double t = temperature->compute_scalar();
+  atomKK->modified(temperature->execution_space, temperature->datamask_modify);
+  atomKK->sync(execution_space, temperature->datamask_modify);
+  return t;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void FixTempCSLDKokkos<DeviceType>::end_of_step()
+{
+  // set current t_target
+  // if variable temp, evaluate variable, wrap with clear/add
+
+  double delta = update->ntimestep - update->beginstep;
+  if (delta != 0.0) delta /= update->endstep - update->beginstep;
+  if (tstyle == CONSTANT)
+    t_target = t_start + delta * (t_stop-t_start);
+  else {
+    modify->clearstep_compute();
+    t_target = input->variable->compute_equal(tvar);
+    if (t_target < 0.0)
+      error->one(FLERR, "Fix {} variable returned negative temperature", style);
+    modify->addstep_compute(update->ntimestep + nevery);
+  }
+
+  double t_current = temp_scalar();
+  double ekin_old = t_current * 0.5 * temperature->dof * force->boltz;
+
+  // there is nothing to do, if there are no degrees of freedom
+
+  if (temperature->dof < 1) return;
+
+  // (re)allocate device holding space for the existing velocities
+
+  if (nmax < atom->nlocal) {
+    nmax = atom->nlocal + 1;
+    d_vhold = typename AT::t_kkfloat_1d_3("csld/kk:vhold", nmax);
+  }
+
+  l_rmass_flag = (atom->rmass) ? 1 : 0;
+
+  atomKK->sync(execution_space, V_MASK|MASK_MASK|TYPE_MASK|RMASS_MASK);
+  atomKK->k_mass.sync<DeviceType>();
+  v = atomKK->k_v.view<DeviceType>();
+  mask = atomKK->k_mask.view<DeviceType>();
+  type = atomKK->k_type.view<DeviceType>();
+  if (atom->rmass) rmass = atomKK->k_rmass.view<DeviceType>();
+  else mass = atomKK->k_mass.view<DeviceType>();
+  int nlocal = atom->nlocal;
+
+  // The CSLD thermostat is a linear combination of old and new velocities,
+  // where the new ones are randomly chosen from a gaussian distribution.
+  // see Bussi and Parrinello, Phys. Rev. E (2007).
+  // step 1: save current velocities, replace with random ones
+
+  copymode = 1;
+  Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagFixTempCSLDInitial>(0,nlocal),*this);
+  copymode = 0;
+  atomKK->modified(execution_space, V_MASK);
+
+  // mixing factors (c2 uses the temperature of the freshly drawn velocities)
+
+  const double c1 = exp(-update->dt/t_period);
+  const double c2 = sqrt((1.0-c1*c1)*t_target/temp_scalar());
+  l_c1 = static_cast<KK_FLOAT>(c1);
+  l_c2 = static_cast<KK_FLOAT>(c2);
+
+  // step 2: mix the saved and random velocities
+
+  v = atomKK->k_v.view<DeviceType>();
+  copymode = 1;
+  Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagFixTempCSLDFinal>(0,nlocal),*this);
+  copymode = 0;
+  atomKK->modified(execution_space, V_MASK);
+
+  // tally the kinetic energy transferred between heat bath and system
+
+  t_current = temp_scalar();
+  energy += ekin_old - t_current * 0.5 * temperature->dof * force->boltz;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void FixTempCSLDKokkos<DeviceType>::operator()(TagFixTempCSLDInitial, const int &i) const {
+  if (mask[i] & groupbit) {
+    KK_FLOAT m = l_rmass_flag ? rmass[i] : mass[type[i]];
+    const KK_FLOAT factor = static_cast<KK_FLOAT>(1.0)/Kokkos::sqrt(m);
+    rand_type rand_gen = rand_pool.get_state();
+    d_vhold(i,0) = v(i,0); v(i,0) = static_cast<KK_FLOAT>(rand_gen.normal())*factor;
+    d_vhold(i,1) = v(i,1); v(i,1) = static_cast<KK_FLOAT>(rand_gen.normal())*factor;
+    d_vhold(i,2) = v(i,2); v(i,2) = static_cast<KK_FLOAT>(rand_gen.normal())*factor;
+    rand_pool.free_state(rand_gen);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void FixTempCSLDKokkos<DeviceType>::operator()(TagFixTempCSLDFinal, const int &i) const {
+  if (mask[i] & groupbit) {
+    v(i,0) = d_vhold(i,0)*l_c1 + v(i,0)*l_c2;
+    v(i,1) = d_vhold(i,1)*l_c1 + v(i,1)*l_c2;
+    v(i,2) = d_vhold(i,2)*l_c1 + v(i,2)*l_c2;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+namespace LAMMPS_NS {
+template class FixTempCSLDKokkos<LMPDeviceType>;
+#ifdef LMP_KOKKOS_GPU
+template class FixTempCSLDKokkos<LMPHostType>;
+#endif
+}
diff --git a/src/KOKKOS/fix_temp_csld_kokkos.h b/src/KOKKOS/fix_temp_csld_kokkos.h
new file mode 100644
index 00000000000..bd39765247a
--- /dev/null
+++ b/src/KOKKOS/fix_temp_csld_kokkos.h
@@ -0,0 +1,80 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef FIX_CLASS
+// clang-format off
+FixStyle(temp/csld/kk,FixTempCSLDKokkos<LMPDeviceType>);
+FixStyle(temp/csld/kk/device,FixTempCSLDKokkos<LMPDeviceType>);
+FixStyle(temp/csld/kk/host,FixTempCSLDKokkos<LMPHostType>);
+// clang-format on
+#else
+
+// clang-format off
+#ifndef LMP_FIX_TEMP_CSLD_KOKKOS_H
+#define LMP_FIX_TEMP_CSLD_KOKKOS_H
+
+#include "fix_temp_csld.h"
+#include "kokkos_type.h"
+#include "Kokkos_Random.hpp"
+#include "rand_pool_wrap_kokkos.h"
+
+namespace LAMMPS_NS {
+
+struct TagFixTempCSLDInitial{};
+struct TagFixTempCSLDFinal{};
+
+template<class DeviceType>
+class FixTempCSLDKokkos : public FixTempCSLD {
+ public:
+  typedef DeviceType device_type;
+  typedef ArrayTypes<DeviceType> AT;
+
+  FixTempCSLDKokkos(class LAMMPS *, int, char **);
+  ~FixTempCSLDKokkos() override;
+  void init() override;
+  void end_of_step() override;
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagFixTempCSLDInitial, const int&) const;
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagFixTempCSLDFinal, const int&) const;
+
+ protected:
+  double temp_scalar();
+
+  typename AT::t_kkfloat_1d_3 v;
+  typename AT::t_kkfloat_1d_3 d_vhold;
+  typename AT::t_int_1d_randomread mask;
+  typename AT::t_int_1d_randomread type;
+  typename AT::t_kkfloat_1d_randomread rmass;
+  typename AT::t_kkfloat_1d_randomread mass;
+
+  int l_rmass_flag;
+  KK_FLOAT l_c1, l_c2;
+
+#ifndef LMP_KOKKOS_DEBUG_RNG
+  Kokkos::Random_XorShift64_Pool<DeviceType> rand_pool;
+  typedef typename Kokkos::Random_XorShift64_Pool<DeviceType>::generator_type rand_type;
+#else
+  RandPoolWrap rand_pool;
+  typedef RandWrap rand_type;
+#endif
+};
+
+}    // namespace LAMMPS_NS
+
+#endif
+#endif
diff --git a/src/KOKKOS/fix_temp_csvr_kokkos.cpp b/src/KOKKOS/fix_temp_csvr_kokkos.cpp
new file mode 100644
index 00000000000..b3941410b30
--- /dev/null
+++ b/src/KOKKOS/fix_temp_csvr_kokkos.cpp
@@ -0,0 +1,180 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "fix_temp_csvr_kokkos.h"
+
+#include "atom_kokkos.h"
+#include "atom_masks.h"
+#include "comm.h"
+#include "compute.h"
+#include "error.h"
+#include "force.h"
+#include "group.h"
+#include "input.h"
+#include "kokkos.h"
+#include "modify.h"
+#include "update.h"
+#include "variable.h"
+
+#include <cmath>
+#include <type_traits>
+
+using namespace LAMMPS_NS;
+using namespace FixConst;
+
+enum{NOBIAS,BIAS};
+enum{CONSTANT,EQUAL};
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+FixTempCSVRKokkos<DeviceType>::FixTempCSVRKokkos(LAMMPS *lmp, int narg, char **arg) :
+  FixTempCSVR(lmp, narg, arg)
+{
+  kokkosable = 1;
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+
+  datamask_read = EMPTY_MASK;
+  datamask_modify = EMPTY_MASK;
+
+  // the base class created the internal temperature compute relying on the
+  // -sf kk suffix.  If this style is requested with an explicit /kk suffix but
+  // without -sf kk, that compute is not a KOKKOS style and would force a
+  // host/device sync every step.  Recreate it as temp/kk in that case.
+
+  if (tflag) {
+    Compute *c = modify->get_compute_by_id(id_temp);
+    if (c && !c->kokkosable) {
+      modify->delete_compute(id_temp);
+      // match this fix's host/device flavor so a /kk/host fix gets a
+      // host-space helper (the two are identical on CPU-only builds)
+      const char *tempstyle =
+        std::is_same_v<DeviceType,LMPDeviceType> ? "temp/kk" : "temp/kk/host";
+      modify->add_compute(fmt::format("{} {} {}", id_temp, group->names[igroup], tempstyle));
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void FixTempCSVRKokkos<DeviceType>::init()
+{
+  FixTempCSVR::init();
+  KokkosLMP::warn_nonkokkos_compute(lmp, style, temperature, "temperature");
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void FixTempCSVRKokkos<DeviceType>::end_of_step()
+{
+  // set current t_target
+  // if variable temp, evaluate variable, wrap with clear/add
+
+  double delta = update->ntimestep - update->beginstep;
+  if (delta != 0.0) delta /= update->endstep - update->beginstep;
+  if (tstyle == CONSTANT)
+    t_target = t_start + delta * (t_stop-t_start);
+  else {
+    modify->clearstep_compute();
+    t_target = input->variable->compute_equal(tvar);
+    if (t_target < 0.0)
+      error->one(FLERR, "Fix {} variable {} returned negative temperature", style, tstr);
+    modify->addstep_compute(update->ntimestep + nevery);
+  }
+
+  // current temperature: temp/kk reduces on the device and returns a scalar;
+  // a non-kokkosable temperature needs an explicit sync (correct but slow)
+
+  double t_current;
+  if (temperature->kokkosable)
+    t_current = temperature->compute_scalar();
+  else {
+    atomKK->sync(temperature->execution_space, temperature->datamask_read);
+    t_current = temperature->compute_scalar();
+    atomKK->modified(temperature->execution_space, temperature->datamask_modify);
+    atomKK->sync(execution_space, temperature->datamask_modify);
+  }
+
+  const double efactor = 0.5 * temperature->dof * force->boltz;
+  const double ekin_old = t_current * efactor;
+  const double ekin_new = t_target * efactor;
+
+  // there is nothing to do, if there are no degrees of freedom
+
+  if (temperature->dof < 1) return;
+
+  // compute velocity scaling factor on root node and broadcast
+  // (a handful of host RNG draws -- not per-atom)
+
+  double lamda;
+  if (comm->me == 0) lamda = resamplekin(ekin_old, ekin_new);
+  MPI_Bcast(&lamda,1,MPI_DOUBLE,0,world);
+
+  // remove velocity bias (group-wide) on the device if needed
+
+  if (which == BIAS) {
+    if (temperature->kokkosable) temperature->remove_bias_all_kk();
+    else {
+      atomKK->sync(temperature->execution_space, temperature->datamask_read);
+      temperature->remove_bias_all();
+      atomKK->modified(temperature->execution_space, temperature->datamask_modify);
+      atomKK->sync(execution_space, temperature->datamask_modify);
+    }
+  }
+
+  // rescale velocities by lamda on the device
+
+  atomKK->sync(execution_space, V_MASK|MASK_MASK);
+  auto v = atomKK->k_v.view<DeviceType>();
+  auto mask = atomKK->k_mask.view<DeviceType>();
+  int nlocal = atom->nlocal;
+  auto groupbit = this->groupbit;
+
+  const KK_FLOAT lamda_kk = static_cast<KK_FLOAT>(lamda);
+  Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType>(0,nlocal), LAMMPS_LAMBDA(int i) {
+    if (mask[i] & groupbit) {
+      v(i,0) *= lamda_kk;
+      v(i,1) *= lamda_kk;
+      v(i,2) *= lamda_kk;
+    }
+  });
+
+  atomKK->modified(execution_space, V_MASK);
+
+  if (which == BIAS) {
+    if (temperature->kokkosable) temperature->restore_bias_all_kk();
+    else {
+      atomKK->sync(temperature->execution_space, temperature->datamask_read);
+      temperature->restore_bias_all();
+      atomKK->modified(temperature->execution_space, temperature->datamask_modify);
+      atomKK->sync(execution_space, temperature->datamask_modify);
+    }
+  }
+
+  // tally the kinetic energy transferred between heat bath and system
+
+  energy += ekin_old * (1.0 - lamda*lamda);
+}
+
+/* ---------------------------------------------------------------------- */
+
+namespace LAMMPS_NS {
+template class FixTempCSVRKokkos<LMPDeviceType>;
+#ifdef LMP_KOKKOS_GPU
+template class FixTempCSVRKokkos<LMPHostType>;
+#endif
+}
diff --git a/src/KOKKOS/fix_temp_csvr_kokkos.h b/src/KOKKOS/fix_temp_csvr_kokkos.h
new file mode 100644
index 00000000000..2a6f7631053
--- /dev/null
+++ b/src/KOKKOS/fix_temp_csvr_kokkos.h
@@ -0,0 +1,45 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef FIX_CLASS
+// clang-format off
+FixStyle(temp/csvr/kk,FixTempCSVRKokkos<LMPDeviceType>);
+FixStyle(temp/csvr/kk/device,FixTempCSVRKokkos<LMPDeviceType>);
+FixStyle(temp/csvr/kk/host,FixTempCSVRKokkos<LMPHostType>);
+// clang-format on
+#else
+
+// clang-format off
+#ifndef LMP_FIX_TEMP_CSVR_KOKKOS_H
+#define LMP_FIX_TEMP_CSVR_KOKKOS_H
+
+#include "fix_temp_csvr.h"
+#include "kokkos_type.h"
+
+namespace LAMMPS_NS {
+
+template<class DeviceType>
+class FixTempCSVRKokkos : public FixTempCSVR {
+ public:
+  typedef DeviceType device_type;
+  typedef ArrayTypes<DeviceType> AT;
+
+  FixTempCSVRKokkos(class LAMMPS *, int, char **);
+  void init() override;
+  void end_of_step() override;
+};
+
+}    // namespace LAMMPS_NS
+
+#endif
+#endif
diff --git a/src/KOKKOS/fix_temp_rescale_kokkos.cpp b/src/KOKKOS/fix_temp_rescale_kokkos.cpp
index c1b0d378355..904a516f4d4 100644
--- a/src/KOKKOS/fix_temp_rescale_kokkos.cpp
+++ b/src/KOKKOS/fix_temp_rescale_kokkos.cpp
@@ -18,13 +18,16 @@
 #include "compute.h"
 #include "error.h"
 #include "force.h"
+#include "group.h"
 #include "input.h"
+#include "kokkos.h"
 #include "modify.h"
 #include "update.h"
 #include "variable.h"
 #include "atom_masks.h"
 
 #include <cmath>
+#include <type_traits>
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -44,6 +47,35 @@ FixTempRescaleKokkos<DeviceType>::FixTempRescaleKokkos(LAMMPS *lmp, int narg, ch
 
   datamask_read = EMPTY_MASK;
   datamask_modify = EMPTY_MASK;
+
+  // the base class created the internal temperature compute relying on the
+  // command-line -sf kk suffix.  When this style is requested with an explicit
+  // /kk suffix but without -sf kk, that compute is not a KOKKOS style and would
+  // force a host/device sync every step.  Recreate it as temp/kk in that case.
+
+  if (tflag) {
+    Compute *c = modify->get_compute_by_id(id_temp);
+    if (c && !c->kokkosable) {
+      modify->delete_compute(id_temp);
+      // match this fix's host/device flavor so a /kk/host fix gets a
+      // host-space helper (the two are identical on CPU-only builds)
+      const char *tempstyle =
+        std::is_same_v<DeviceType,LMPDeviceType> ? "temp/kk" : "temp/kk/host";
+      modify->add_compute(fmt::format("{} {} {}", id_temp, group->names[igroup], tempstyle));
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   warn if the temperature compute is not a KOKKOS style (e.g. set via
+   fix_modify temp to a non-kk compute): correct but forces per-step syncs
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void FixTempRescaleKokkos<DeviceType>::init()
+{
+  FixTempRescale::init();
+  KokkosLMP::warn_nonkokkos_compute(lmp, style, temperature, "temperature");
 }
 
 /* ---------------------------------------------------------------------- */
@@ -51,10 +83,15 @@ FixTempRescaleKokkos<DeviceType>::FixTempRescaleKokkos(LAMMPS *lmp, int narg, ch
 template<class DeviceType>
 void FixTempRescaleKokkos<DeviceType>::end_of_step()
 {
-  atomKK->sync(temperature->execution_space,temperature->datamask_read);
-  double t_current = temperature->compute_scalar();
-  atomKK->modified(temperature->execution_space,temperature->datamask_modify);
-  atomKK->sync(execution_space,temperature->datamask_modify);
+  double t_current;
+  if (temperature->kokkosable)
+    t_current = temperature->compute_scalar();
+  else {
+    atomKK->sync(temperature->execution_space,temperature->datamask_read);
+    t_current = temperature->compute_scalar();
+    atomKK->modified(temperature->execution_space,temperature->datamask_modify);
+    atomKK->sync(execution_space,temperature->datamask_modify);
+  }
 
   // there is nothing to do, if there are no degrees of freedom
 
@@ -98,7 +135,7 @@ void FixTempRescaleKokkos<DeviceType>::end_of_step()
     int nlocal = atom->nlocal;
     auto groupbit = this->groupbit;
 
-    if (which == NOBIAS) {
+    if (which == BIAS) {
       if (temperature->kokkosable) temperature->remove_bias_all_kk();
       else {
         atomKK->sync(temperature->execution_space,temperature->datamask_read);
@@ -121,8 +158,8 @@ void FixTempRescaleKokkos<DeviceType>::end_of_step()
 
     atomKK->modified(execution_space,V_MASK);
 
-    if (which == NOBIAS) {
-      if (temperature->kokkosable) temperature->restore_bias_all();
+    if (which == BIAS) {
+      if (temperature->kokkosable) temperature->restore_bias_all_kk();
       else {
         atomKK->sync(temperature->execution_space,temperature->datamask_read);
         temperature->restore_bias_all();
diff --git a/src/KOKKOS/fix_temp_rescale_kokkos.h b/src/KOKKOS/fix_temp_rescale_kokkos.h
index 19089d0c274..97b6d7079cc 100644
--- a/src/KOKKOS/fix_temp_rescale_kokkos.h
+++ b/src/KOKKOS/fix_temp_rescale_kokkos.h
@@ -36,6 +36,7 @@ class FixTempRescaleKokkos : public FixTempRescale {
 
   FixTempRescaleKokkos(class LAMMPS *, int, char **);
   ~FixTempRescaleKokkos() override {}
+  void init() override;
   void end_of_step() override;
 };
 
diff --git a/src/KOKKOS/fix_ti_spring_kokkos.cpp b/src/KOKKOS/fix_ti_spring_kokkos.cpp
new file mode 100644
index 00000000000..cfca545724a
--- /dev/null
+++ b/src/KOKKOS/fix_ti_spring_kokkos.cpp
@@ -0,0 +1,351 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "fix_ti_spring_kokkos.h"
+
+#include "atom_kokkos.h"
+#include "atom_masks.h"
+#include "domain_kokkos.h"
+#include "error.h"
+#include "memory_kokkos.h"
+#include "update.h"
+
+using namespace LAMMPS_NS;
+using namespace FixConst;
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+FixTISpringKokkos<DeviceType>::FixTISpringKokkos(LAMMPS *lmp, int narg, char **arg) :
+  FixTISpring(lmp, narg, arg)
+{
+  kokkosable = 1;
+  exchange_comm_device = 1;
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = EMPTY_MASK;
+  datamask_modify = EMPTY_MASK;
+
+  xoriginal_tmp = xoriginal;
+  xoriginal = nullptr;
+
+  int nmax = atom->nmax;
+  grow_arrays(nmax);
+
+  for (int i = 0; i < atom->nlocal; i++) {
+    k_xoriginal.view_host()(i,0) = xoriginal_tmp[i][0];
+    k_xoriginal.view_host()(i,1) = xoriginal_tmp[i][1];
+    k_xoriginal.view_host()(i,2) = xoriginal_tmp[i][2];
+  }
+
+  k_xoriginal.modify_host();
+
+  d_count = typename AT::t_int_scalar("ti/spring:count");
+  h_count = Kokkos::create_mirror_view(d_count);
+
+  memory->destroy(xoriginal_tmp);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+FixTISpringKokkos<DeviceType>::~FixTISpringKokkos()
+{
+  if (copymode) return;
+
+  memoryKK->destroy_kokkos(k_xoriginal,xoriginal);
+  xoriginal = nullptr;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void FixTISpringKokkos<DeviceType>::init()
+{
+  FixTISpring::init();
+
+  if (utils::strmatch(update->integrate_style,"^respa"))
+    error->all(FLERR, Error::NOLASTLINE, "Cannot (yet) use respa with fix ti/spring/kk");
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void FixTISpringKokkos<DeviceType>::post_force(int /*vflag*/)
+{
+  // do not calculate forces during equilibration
+  if ((update->ntimestep - t0) < t_equil) return;
+
+  atomKK->sync(execution_space, X_MASK | F_MASK | IMAGE_MASK | MASK_MASK);
+
+  x = atomKK->k_x.view<DeviceType>();
+  f = atomKK->k_f.view<DeviceType>();
+  image = atomKK->k_image.view<DeviceType>();
+  mask = atomKK->k_mask.view<DeviceType>();
+  int nlocal = atom->nlocal;
+
+  double espring_kk = 0.0;
+
+  k_xoriginal.sync<DeviceType>();
+
+  copymode = 1;
+
+  {
+    auto prd = Few<double,3>(domain->prd);
+    auto h = Few<double,6>(domain->h);
+    auto triclinic = domain->triclinic;
+    auto l_k = k;
+    auto l_lambda = lambda;
+    auto l_xoriginal = d_xoriginal;
+
+    auto l_x = x;
+    auto l_f = f;
+    auto l_mask = mask;
+    auto l_image = image;
+    auto l_groupbit = groupbit;
+
+    Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType>(0,nlocal),
+      LAMMPS_LAMBDA(const int& i, double& espring_kk) {
+        if (l_mask[i] & l_groupbit) {
+          Few<double,3> x_i;
+          x_i[0] = static_cast<double>(l_x(i,0));
+          x_i[1] = static_cast<double>(l_x(i,1));
+          x_i[2] = static_cast<double>(l_x(i,2));
+          auto unwrap = DomainKokkos::unmap(prd,h,triclinic,x_i,l_image(i));
+          const double dx = unwrap[0] - static_cast<double>(l_xoriginal(i,0));
+          const double dy = unwrap[1] - static_cast<double>(l_xoriginal(i,1));
+          const double dz = unwrap[2] - static_cast<double>(l_xoriginal(i,2));
+          l_f(i,0) = static_cast<KK_ACC_FLOAT>(1.0 - l_lambda) * l_f(i,0)
+            + static_cast<KK_ACC_FLOAT>(l_lambda * (-l_k*dx));
+          l_f(i,1) = static_cast<KK_ACC_FLOAT>(1.0 - l_lambda) * l_f(i,1)
+            + static_cast<KK_ACC_FLOAT>(l_lambda * (-l_k*dy));
+          l_f(i,2) = static_cast<KK_ACC_FLOAT>(1.0 - l_lambda) * l_f(i,2)
+            + static_cast<KK_ACC_FLOAT>(l_lambda * (-l_k*dz));
+          espring_kk += l_k * (dx*dx + dy*dy + dz*dz);
+        }
+      }, espring_kk);
+  }
+
+  copymode = 0;
+  atomKK->modified(execution_space, F_MASK);
+  espring = 0.5 * espring_kk;
+}
+
+/* ----------------------------------------------------------------------
+   allocate local atom-based arrays
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void FixTISpringKokkos<DeviceType>::grow_arrays(int nmax)
+{
+  memoryKK->grow_kokkos(k_xoriginal,xoriginal,nmax,"ti/spring:xoriginal");
+  d_xoriginal = k_xoriginal.view<DeviceType>();
+}
+
+/* ----------------------------------------------------------------------
+   copy values within local atom-based arrays
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void FixTISpringKokkos<DeviceType>::copy_arrays(int i, int j, int delflag)
+{
+  k_xoriginal.sync_host();
+
+  FixTISpring::copy_arrays(i,j,delflag);
+
+  k_xoriginal.modify_host();
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void FixTISpringKokkos<DeviceType>::pack_exchange_item(const int &mysend, int &offset,
+                                                       const bool &/*final*/) const
+{
+  const int i = d_exchange_sendlist(mysend);
+
+  int m = nsend + offset;
+  d_buf[mysend] = m;
+  d_buf[m++] = static_cast<double>(d_xoriginal(i,0));
+  d_buf[m++] = static_cast<double>(d_xoriginal(i,1));
+  d_buf[m++] = static_cast<double>(d_xoriginal(i,2));
+  if (mysend == nsend-1) d_count() = m;
+  offset = m - nsend;
+
+  const int j = d_copylist(mysend);
+  if (j > -1) {
+    d_xoriginal(i,0) = d_xoriginal(j,0);
+    d_xoriginal(i,1) = d_xoriginal(j,1);
+    d_xoriginal(i,2) = d_xoriginal(j,2);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+int FixTISpringKokkos<DeviceType>::pack_exchange_kokkos(
+   const int &nsend, DAT::tdual_double_2d_lr &k_buf,
+   DAT::tdual_int_1d k_exchange_sendlist, DAT::tdual_int_1d k_copylist,
+   ExecutionSpace space)
+{
+  k_buf.sync<DeviceType>();
+  k_copylist.sync<DeviceType>();
+  k_exchange_sendlist.sync<DeviceType>();
+
+  d_buf = typename AT::t_double_1d_um(
+    k_buf.template view<DeviceType>().data(),
+    k_buf.extent(0)*k_buf.extent(1));
+  d_copylist = k_copylist.view<DeviceType>();
+  d_exchange_sendlist = k_exchange_sendlist.view<DeviceType>();
+  this->nsend = nsend;
+
+  k_xoriginal.template sync<DeviceType>();
+
+  Kokkos::deep_copy(d_count,0);
+
+  copymode = 1;
+
+  FixTISpringKokkosPackExchangeFunctor<DeviceType> pack_exchange_functor(this);
+  Kokkos::parallel_scan(nsend,pack_exchange_functor);
+
+  copymode = 0;
+
+  k_buf.modify<DeviceType>();
+
+  if (space == Host) k_buf.sync_host();
+  else k_buf.sync_device();
+
+  k_xoriginal.template modify<DeviceType>();
+
+  Kokkos::deep_copy(h_count,d_count);
+
+  return h_count();
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void FixTISpringKokkos<DeviceType>::operator()(TagFixTISpringUnpackExchange, const int &i) const
+{
+  int index = d_indices(i);
+
+  if (index > -1) {
+    int m = d_buf[i];
+    if (i >= nrecv1)
+      m = nextrarecv1 + d_buf[nextrarecv1 + i - nrecv1];
+
+    d_xoriginal(index,0) = static_cast<KK_FLOAT> (d_buf[m++]);
+    d_xoriginal(index,1) = static_cast<KK_FLOAT> (d_buf[m++]);
+    d_xoriginal(index,2) = static_cast<KK_FLOAT> (d_buf[m++]);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void FixTISpringKokkos<DeviceType>::unpack_exchange_kokkos(
+  DAT::tdual_double_2d_lr &k_buf, DAT::tdual_int_1d &k_indices, int nrecv,
+  int nrecv1, int nextrarecv1,
+  ExecutionSpace /*space*/)
+{
+  k_buf.sync<DeviceType>();
+  k_indices.sync<DeviceType>();
+
+  d_buf = typename AT::t_double_1d_um(
+    k_buf.template view<DeviceType>().data(),
+    k_buf.extent(0)*k_buf.extent(1));
+  d_indices = k_indices.view<DeviceType>();
+
+  this->nrecv1 = nrecv1;
+  this->nextrarecv1 = nextrarecv1;
+
+  k_xoriginal.template sync<DeviceType>();
+
+  copymode = 1;
+
+  Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType,TagFixTISpringUnpackExchange>(0,nrecv),*this);
+
+  copymode = 0;
+
+  k_xoriginal.template modify<DeviceType>();
+}
+
+/* ----------------------------------------------------------------------
+   pack values in local atom-based arrays for exchange with another proc
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+int FixTISpringKokkos<DeviceType>::pack_exchange(int i, double *buf)
+{
+  // the base class only reads xoriginal, so no modify_host() here
+
+  k_xoriginal.sync_host();
+
+  return FixTISpring::pack_exchange(i,buf);
+}
+
+/* ----------------------------------------------------------------------
+   unpack values in local atom-based arrays from exchange with another proc
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+int FixTISpringKokkos<DeviceType>::unpack_exchange(int nlocal, double *buf)
+{
+  k_xoriginal.sync_host();
+
+  int m = FixTISpring::unpack_exchange(nlocal,buf);
+
+  k_xoriginal.modify_host();
+
+  return m;
+}
+
+/* ----------------------------------------------------------------------
+   pack values in local atom-based arrays for restart file
+   the base class reads the host copy, which may be stale after a
+   device-side exchange, so sync it first (read-only: no modify_host)
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+int FixTISpringKokkos<DeviceType>::pack_restart(int i, double *buf)
+{
+  k_xoriginal.sync_host();
+
+  return FixTISpring::pack_restart(i,buf);
+}
+
+/* ----------------------------------------------------------------------
+   unpack values from atom->extra array to restart the fix
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void FixTISpringKokkos<DeviceType>::unpack_restart(int nlocal, int nth)
+{
+  k_xoriginal.sync_host();
+
+  FixTISpring::unpack_restart(nlocal,nth);
+
+  k_xoriginal.modify_host();
+}
+
+namespace LAMMPS_NS {
+template class FixTISpringKokkos<LMPDeviceType>;
+#ifdef LMP_KOKKOS_GPU
+template class FixTISpringKokkos<LMPHostType>;
+#endif
+}
diff --git a/src/KOKKOS/fix_ti_spring_kokkos.h b/src/KOKKOS/fix_ti_spring_kokkos.h
new file mode 100644
index 00000000000..e86d1d0c92f
--- /dev/null
+++ b/src/KOKKOS/fix_ti_spring_kokkos.h
@@ -0,0 +1,114 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef FIX_CLASS
+// clang-format off
+FixStyle(ti/spring/kk,FixTISpringKokkos<LMPDeviceType>);
+FixStyle(ti/spring/kk/device,FixTISpringKokkos<LMPDeviceType>);
+FixStyle(ti/spring/kk/host,FixTISpringKokkos<LMPHostType>);
+// clang-format on
+#else
+
+// clang-format off
+#ifndef LMP_FIX_TI_SPRING_KOKKOS_H
+#define LMP_FIX_TI_SPRING_KOKKOS_H
+
+#include "fix_ti_spring.h"
+#include "kokkos_base.h"
+#include "kokkos_type.h"
+
+namespace LAMMPS_NS {
+
+struct TagFixTISpringUnpackExchange{};
+
+template<class DeviceType>
+class FixTISpringKokkos : public FixTISpring, public KokkosBase {
+ public:
+  typedef DeviceType device_type;
+  typedef ArrayTypes<DeviceType> AT;
+  typedef double value_type;
+
+  FixTISpringKokkos(class LAMMPS *, int, char **);
+  ~FixTISpringKokkos() override;
+  void init() override;
+  void grow_arrays(int) override;
+  void copy_arrays(int, int, int) override;
+  void post_force(int) override;
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void pack_exchange_item(const int &, int &, const bool &) const;
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagFixTISpringUnpackExchange, const int &) const;
+
+  int pack_exchange_kokkos(const int &nsend, DAT::tdual_double_2d_lr &buf,
+                           DAT::tdual_int_1d k_sendlist,
+                           DAT::tdual_int_1d k_copylist,
+                           ExecutionSpace space) override;
+
+  void unpack_exchange_kokkos(DAT::tdual_double_2d_lr &k_buf,
+                              DAT::tdual_int_1d &indices, int nrecv,
+                              int nrecv1, int nrecv1extra,
+                              ExecutionSpace space) override;
+
+  int pack_exchange(int, double *) override;
+  int unpack_exchange(int, double *) override;
+  int pack_restart(int, double *) override;
+  void unpack_restart(int, int) override;
+
+ protected:
+  int nrecv1, nextrarecv1;
+
+  DAT::ttransform_kkfloat_1d_3_lr k_xoriginal;
+  typename AT::t_kkfloat_1d_3_lr d_xoriginal;
+
+  typename AT::t_kkfloat_1d_3_lr_randomread x;
+  typename AT::t_kkacc_1d_3 f;
+  typename AT::t_imageint_1d_randomread image;
+  typename AT::t_int_1d_randomread mask;
+
+  int nsend;
+
+  typename AT::t_int_2d d_sendlist;
+  typename AT::t_double_1d_um d_buf;
+
+  typename AT::t_int_1d d_exchange_sendlist;
+  typename AT::t_int_1d d_copylist;
+  typename AT::t_int_1d d_indices;
+
+  typename AT::t_int_scalar d_count;
+  HAT::t_int_scalar h_count;
+
+  double **xoriginal_tmp;    // original coords of atoms
+};
+
+template<class DeviceType>
+struct FixTISpringKokkosPackExchangeFunctor {
+  typedef DeviceType device_type;
+  typedef ArrayTypes<DeviceType> AT;
+  typedef int value_type;
+  FixTISpringKokkos<DeviceType> c;
+  FixTISpringKokkosPackExchangeFunctor(FixTISpringKokkos<DeviceType>* c_ptr):c(*c_ptr) {};
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator()(const int &i, int &offset, const bool &final) const {
+    c.pack_exchange_item(i, offset, final);
+  }
+};
+
+}    // namespace LAMMPS_NS
+
+#endif
+#endif
diff --git a/src/KOKKOS/fix_viscous_nonlinear_kokkos.cpp b/src/KOKKOS/fix_viscous_nonlinear_kokkos.cpp
new file mode 100644
index 00000000000..ed1cb4672cb
--- /dev/null
+++ b/src/KOKKOS/fix_viscous_nonlinear_kokkos.cpp
@@ -0,0 +1,117 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "fix_viscous_nonlinear_kokkos.h"
+
+#include "atom_kokkos.h"
+#include "atom_masks.h"
+#include "error.h"
+#include "math_const.h"
+#include "update.h"
+
+using namespace LAMMPS_NS;
+using MathConst::MY_PI;
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+FixViscousNonlinearKokkos<DeviceType>::FixViscousNonlinearKokkos(LAMMPS *lmp, int narg,
+                                                                char **arg) :
+  FixViscousNonlinear(lmp, narg, arg)
+{
+  kokkosable = 1;
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = V_MASK | F_MASK | RADIUS_MASK | MASK_MASK;
+  datamask_modify = F_MASK;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void FixViscousNonlinearKokkos<DeviceType>::init()
+{
+  FixViscousNonlinear::init();
+
+  if (utils::strmatch(update->integrate_style,"^respa"))
+    error->all(FLERR,"Cannot (yet) use respa with fix viscous/nonlinear/kk");
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void FixViscousNonlinearKokkos<DeviceType>::post_force(int /*vflag*/)
+{
+  atomKK->sync(execution_space,datamask_read);
+
+  d_f = atomKK->k_f.view<DeviceType>();
+  d_v = atomKK->k_v.view<DeviceType>();
+  d_radius = atomKK->k_radius.view<DeviceType>();
+  d_mask = atomKK->k_mask.view<DeviceType>();
+
+  for (int i = 0; i < 3; i++) m_v_fluid[i] = static_cast<KK_FLOAT>(v_fluid[i]);
+
+  const int nlocal = atom->nlocal;
+
+  copymode = 1;
+  Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType,TagFixViscousNonlinear>(0,nlocal),*this);
+  copymode = 0;
+
+  atomKK->modified(execution_space,datamask_modify);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void FixViscousNonlinearKokkos<DeviceType>::operator()(TagFixViscousNonlinear,
+                                                       const int &i) const
+{
+  if (d_mask[i] & groupbit) {
+
+    // apply Schiller-Naumann drag relative to the (uniform) fluid velocity
+
+    const KK_FLOAT vrel0 = d_v(i,0) - m_v_fluid[0];
+    const KK_FLOAT vrel1 = d_v(i,1) - m_v_fluid[1];
+    const KK_FLOAT vrel2 = d_v(i,2) - m_v_fluid[2];
+    const KK_FLOAT vmag = Kokkos::sqrt(vrel0*vrel0 + vrel1*vrel1 + vrel2*vrel2);
+    if (vmag == static_cast<KK_FLOAT>(0.0)) return;
+
+    const KK_FLOAT rho_fluid_kk = static_cast<KK_FLOAT>(rho_fluid);
+    const KK_FLOAT mu_fluid_kk = static_cast<KK_FLOAT>(mu_fluid);
+
+    const KK_FLOAT r = d_radius[i];
+    const KK_FLOAT re = rho_fluid_kk * vmag * (static_cast<KK_FLOAT>(2.0) * r) / mu_fluid_kk;
+    const KK_FLOAT cd = (static_cast<KK_FLOAT>(24.0) / re) * (static_cast<KK_FLOAT>(1.0) +
+      static_cast<KK_FLOAT>(0.15) * Kokkos::pow(re, static_cast<KK_FLOAT>(0.687)));
+
+    // F = -1/2 Cd rho_g (pi r^2) |v_rel| v_rel
+
+    const KK_FLOAT pref = static_cast<KK_FLOAT>(0.5) * cd * rho_fluid_kk *
+      static_cast<KK_FLOAT>(MY_PI) * r * r * vmag;
+    d_f(i,0) -= static_cast<KK_ACC_FLOAT>(pref * vrel0);
+    d_f(i,1) -= static_cast<KK_ACC_FLOAT>(pref * vrel1);
+    d_f(i,2) -= static_cast<KK_ACC_FLOAT>(pref * vrel2);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+namespace LAMMPS_NS {
+template class FixViscousNonlinearKokkos<LMPDeviceType>;
+#ifdef LMP_KOKKOS_GPU
+template class FixViscousNonlinearKokkos<LMPHostType>;
+#endif
+}
diff --git a/src/KOKKOS/fix_viscous_nonlinear_kokkos.h b/src/KOKKOS/fix_viscous_nonlinear_kokkos.h
new file mode 100644
index 00000000000..540f84c1d03
--- /dev/null
+++ b/src/KOKKOS/fix_viscous_nonlinear_kokkos.h
@@ -0,0 +1,59 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef FIX_CLASS
+// clang-format off
+FixStyle(viscous/nonlinear/kk,FixViscousNonlinearKokkos<LMPDeviceType>);
+FixStyle(viscous/nonlinear/kk/device,FixViscousNonlinearKokkos<LMPDeviceType>);
+FixStyle(viscous/nonlinear/kk/host,FixViscousNonlinearKokkos<LMPHostType>);
+// clang-format on
+#else
+
+// clang-format off
+#ifndef LMP_FIX_VISCOUS_NONLINEAR_KOKKOS_H
+#define LMP_FIX_VISCOUS_NONLINEAR_KOKKOS_H
+
+#include "fix_viscous_nonlinear.h"
+#include "kokkos_type.h"
+
+namespace LAMMPS_NS {
+
+struct TagFixViscousNonlinear{};
+
+template<class DeviceType>
+class FixViscousNonlinearKokkos : public FixViscousNonlinear {
+ public:
+  typedef DeviceType device_type;
+  typedef ArrayTypes<DeviceType> AT;
+
+  FixViscousNonlinearKokkos(class LAMMPS *, int, char **);
+  void init() override;
+  void post_force(int) override;
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagFixViscousNonlinear, const int &) const;
+
+ private:
+  typename AT::t_kkacc_1d_3 d_f;
+  typename AT::t_kkfloat_1d_3_randomread d_v;
+  typename AT::t_kkfloat_1d_randomread d_radius;
+  typename AT::t_int_1d_randomread d_mask;
+
+  KK_FLOAT m_v_fluid[3];
+};
+
+}
+
+#endif
+#endif
diff --git a/src/KOKKOS/fix_wall_flow_kokkos.cpp b/src/KOKKOS/fix_wall_flow_kokkos.cpp
index 60e52c5517c..2dcbff3a87c 100644
--- a/src/KOKKOS/fix_wall_flow_kokkos.cpp
+++ b/src/KOKKOS/fix_wall_flow_kokkos.cpp
@@ -85,6 +85,7 @@ template <class DeviceType> void FixWallFlowKokkos<DeviceType>::end_of_step()
   d_v = atomKK->k_v.template view<DeviceType>();
   d_type = atomKK->k_type.template view<DeviceType>();
   d_mask = atomKK->k_mask.template view<DeviceType>();
+  atomKK->k_mass.template sync<DeviceType>();
   d_mass = atomKK->k_mass.template view<DeviceType>();
   d_rmass = atomKK->k_rmass.template view<DeviceType>();
 
diff --git a/src/KOKKOS/fix_wall_harmonic_kokkos.cpp b/src/KOKKOS/fix_wall_harmonic_kokkos.cpp
index 49b9dc299f5..fb3c1a90b29 100644
--- a/src/KOKKOS/fix_wall_harmonic_kokkos.cpp
+++ b/src/KOKKOS/fix_wall_harmonic_kokkos.cpp
@@ -55,14 +55,27 @@ void FixWallHarmonicKokkos<DeviceType>::precompute(int /*m_in*/)
 /* ---------------------------------------------------------------------- */
 
 template <class DeviceType>
-void FixWallHarmonicKokkos<DeviceType>::post_force(int vflag)
+void FixWallHarmonicKokkos<DeviceType>::v_setup_peratom(int vflag)
 {
+  // the per-atom virial is accumulated into a dual view, so the plain
+  // base-class vatom array must not be allocated here (alloc = 0)
+
+  v_init(vflag,0);
+
+  // reallocate the per-atom virial dual view if necessary
+
   if (vflag_atom) {
     memoryKK->destroy_kokkos(k_vatom, vatom);
     memoryKK->create_kokkos(k_vatom, vatom, maxvatom, "wall_harmonic:vatom");
     d_vatom = k_vatom.template view<DeviceType>();
   }
+}
 
+/* ---------------------------------------------------------------------- */
+
+template <class DeviceType>
+void FixWallHarmonicKokkos<DeviceType>::post_force(int vflag)
+{
   FixWallHarmonic::post_force(vflag);
 
   if (vflag_atom) {
diff --git a/src/KOKKOS/fix_wall_harmonic_kokkos.h b/src/KOKKOS/fix_wall_harmonic_kokkos.h
index 582a4b664a4..97d0f4955ff 100644
--- a/src/KOKKOS/fix_wall_harmonic_kokkos.h
+++ b/src/KOKKOS/fix_wall_harmonic_kokkos.h
@@ -40,6 +40,7 @@ class FixWallHarmonicKokkos : public FixWallHarmonic {
   ~FixWallHarmonicKokkos() override;
   void precompute(int) override;
   void post_force(int) override;
+  void v_setup_peratom(int) override;
   void wall_particle(int, int, double) override;
 
   int m;
diff --git a/src/KOKKOS/fix_wall_harmonic_outside_kokkos.cpp b/src/KOKKOS/fix_wall_harmonic_outside_kokkos.cpp
new file mode 100644
index 00000000000..50d1047d16c
--- /dev/null
+++ b/src/KOKKOS/fix_wall_harmonic_outside_kokkos.cpp
@@ -0,0 +1,177 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "fix_wall_harmonic_outside_kokkos.h"
+
+#include "atom_kokkos.h"
+#include "atom_masks.h"
+#include "memory_kokkos.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+template <class DeviceType>
+FixWallHarmonicOutsideKokkos<DeviceType>::FixWallHarmonicOutsideKokkos(LAMMPS *lmp, int narg, char **arg) :
+  FixWallHarmonicOutside(lmp, narg, arg)
+{
+  kokkosable = 1;
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = X_MASK | V_MASK | F_MASK | MASK_MASK;
+  datamask_modify = F_MASK;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+FixWallHarmonicOutsideKokkos<DeviceType>::~FixWallHarmonicOutsideKokkos()
+{
+  if (copymode) return;
+
+  memoryKK->destroy_kokkos(k_vatom, vatom);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template <class DeviceType>
+void FixWallHarmonicOutsideKokkos<DeviceType>::v_setup_peratom(int vflag)
+{
+  // the per-atom virial is accumulated into a dual view, so the plain
+  // base-class vatom array must not be allocated here (alloc = 0)
+
+  v_init(vflag,0);
+
+  // reallocate the per-atom virial dual view if necessary.  This has to happen
+  // here, after v_init() has set vflag_atom and maxvatom for this step, and
+  // not in post_force() before the base class runs, where both are stale.
+
+  if (vflag_atom) {
+    memoryKK->destroy_kokkos(k_vatom, vatom);
+    memoryKK->create_kokkos(k_vatom, vatom, maxvatom, "wall_harmonic_outside:vatom");
+    d_vatom = k_vatom.template view<DeviceType>();
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template <class DeviceType>
+void FixWallHarmonicOutsideKokkos<DeviceType>::post_force(int vflag)
+{
+  FixWallHarmonicOutside::post_force(vflag);
+
+  if (vflag_atom) {
+    k_vatom.template modify<DeviceType>();
+    k_vatom.sync_host();
+  }
+}
+
+/* ----------------------------------------------------------------------
+   interaction of all particles in group with a wall
+   recalling force applied if outside the control volume
+   and within the interaction cutoff
+   m = index of wall coeffs
+   which = xlo,xhi,ylo,yhi,zlo,zhi
+------------------------------------------------------------------------- */
+
+template <class DeviceType>
+void FixWallHarmonicOutsideKokkos<DeviceType>::wall_particle(int m_in, int which, double coord_in)
+{
+  m = m_in;
+  coord = static_cast<KK_FLOAT>(coord_in);
+
+  atomKK->sync(execution_space, datamask_read);
+  d_x = atomKK->k_x.template view<DeviceType>();
+  d_f = atomKK->k_f.template view<DeviceType>();
+  d_mask = atomKK->k_mask.template view<DeviceType>();
+  int nlocal = atomKK->nlocal;
+
+  dim = which / 2;
+  side = which % 2;
+  if (side == 0) side = -1;
+
+  double result[13] = {0.0};
+
+  copymode = 1;
+  Kokkos::parallel_reduce(nlocal, *this, result);
+  copymode = 0;
+
+  ewall[0] += result[0];
+  ewall[m+1] += result[m+1];
+  atomKK->modified(execution_space, datamask_modify);
+
+  if (vflag_global) {
+    virial[0] += result[7];
+    virial[1] += result[8];
+    virial[2] += result[9];
+    virial[3] += result[10];
+    virial[4] += result[11];
+    virial[5] += result[12];
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template <class DeviceType>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void FixWallHarmonicOutsideKokkos<DeviceType>::operator()(const int &i, value_type result) const
+{
+  if (d_mask(i) & groupbit) {
+    KK_FLOAT dr;
+    if (side < 0) dr = coord - d_x(i,dim);
+    else dr = d_x(i,dim) - coord;
+
+    // no force if above the interaction cutoff or inside the control volume
+
+    if (dr >= (KK_FLOAT) cutoff[m]) return;
+    if (dr <= static_cast<KK_FLOAT>(0.0)) return;
+
+    KK_FLOAT fwall = (KK_FLOAT) side * static_cast<KK_FLOAT>(2.0) * (KK_FLOAT) epsilon[m] * dr;
+    d_f(i,dim) -= static_cast<KK_ACC_FLOAT>(fwall);
+    result[0] += static_cast<double>((KK_FLOAT) epsilon[m] * dr * dr);
+    result[m+1] += static_cast<double>(fwall);
+
+    if (evflag) {
+      KK_FLOAT vn;
+      if (side < 0)
+        vn = -fwall * dr;
+      else
+        vn = fwall * dr;
+      v_tally(result, dim, i, vn);
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template <class DeviceType>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void FixWallHarmonicOutsideKokkos<DeviceType>::v_tally(value_type result, int n, int i,
+                                                       KK_FLOAT vn) const
+{
+  if (vflag_global)
+    result[n+7] += static_cast<double>(vn);
+
+  if (vflag_atom)
+    Kokkos::atomic_add(&(d_vatom(i,n)), static_cast<KK_ACC_FLOAT>(vn));
+}
+
+namespace LAMMPS_NS {
+template class FixWallHarmonicOutsideKokkos<LMPDeviceType>;
+#ifdef LMP_KOKKOS_GPU
+template class FixWallHarmonicOutsideKokkos<LMPHostType>;
+#endif
+}
diff --git a/src/KOKKOS/fix_wall_harmonic_outside_kokkos.h b/src/KOKKOS/fix_wall_harmonic_outside_kokkos.h
new file mode 100644
index 00000000000..496cfcfdcf7
--- /dev/null
+++ b/src/KOKKOS/fix_wall_harmonic_outside_kokkos.h
@@ -0,0 +1,70 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef FIX_CLASS
+// clang-format off
+FixStyle(wall/harmonic/outside/kk,FixWallHarmonicOutsideKokkos<LMPDeviceType>);
+FixStyle(wall/harmonic/outside/kk/device,FixWallHarmonicOutsideKokkos<LMPDeviceType>);
+FixStyle(wall/harmonic/outside/kk/host,FixWallHarmonicOutsideKokkos<LMPHostType>);
+// clang-format on
+#else
+
+// clang-format off
+#ifndef LMP_FIX_WALL_HARMONIC_OUTSIDE_KOKKOS_H
+#define LMP_FIX_WALL_HARMONIC_OUTSIDE_KOKKOS_H
+
+#include "fix_wall_harmonic_outside.h"
+#include "kokkos_type.h"
+
+namespace LAMMPS_NS {
+
+template <class DeviceType>
+class FixWallHarmonicOutsideKokkos : public FixWallHarmonicOutside {
+ public:
+  typedef DeviceType device_type;
+  typedef ArrayTypes<DeviceType> AT;
+  typedef double value_type[];
+  const int value_count = 13;
+
+  FixWallHarmonicOutsideKokkos(class LAMMPS *, int, char **);
+  ~FixWallHarmonicOutsideKokkos() override;
+  void post_force(int) override;
+  void v_setup_peratom(int) override;
+  void wall_particle(int, int, double) override;
+
+  int m;
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator()(const int &, value_type) const;
+
+ private:
+  int dim, side;
+  KK_FLOAT coord;
+
+  typename AT::t_kkfloat_1d_3_lr d_x;
+  typename AT::t_kkacc_1d_3 d_f;
+  typename AT::t_int_1d d_mask;
+
+  DAT::ttransform_kkacc_1d_6 k_vatom;
+  typename AT::t_kkacc_1d_6 d_vatom;
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void v_tally(value_type, int, int, KK_FLOAT) const;
+};
+
+}
+
+#endif
+#endif
diff --git a/src/KOKKOS/fix_wall_lj1043_kokkos.cpp b/src/KOKKOS/fix_wall_lj1043_kokkos.cpp
index ba2b5c34e4e..d18baf32028 100644
--- a/src/KOKKOS/fix_wall_lj1043_kokkos.cpp
+++ b/src/KOKKOS/fix_wall_lj1043_kokkos.cpp
@@ -120,14 +120,27 @@ void FixWallLJ1043Kokkos<DeviceType>::precompute(int m_in)
 /* ---------------------------------------------------------------------- */
 
 template <class DeviceType>
-void FixWallLJ1043Kokkos<DeviceType>::post_force(int vflag)
+void FixWallLJ1043Kokkos<DeviceType>::v_setup_peratom(int vflag)
 {
+  // the per-atom virial is accumulated into a dual view, so the plain
+  // base-class vatom array must not be allocated here (alloc = 0)
+
+  v_init(vflag,0);
+
+  // reallocate the per-atom virial dual view if necessary
+
   if (vflag_atom) {
     memoryKK->destroy_kokkos(k_vatom, vatom);
     memoryKK->create_kokkos(k_vatom, vatom, maxvatom, "wall_lj1043:vatom");
     d_vatom = k_vatom.template view<DeviceType>();
   }
+}
 
+/* ---------------------------------------------------------------------- */
+
+template <class DeviceType>
+void FixWallLJ1043Kokkos<DeviceType>::post_force(int vflag)
+{
   FixWallLJ1043::post_force(vflag);
 
   if (vflag_atom) {
diff --git a/src/KOKKOS/fix_wall_lj1043_kokkos.h b/src/KOKKOS/fix_wall_lj1043_kokkos.h
index 31ed5e97a49..d254e86b31e 100644
--- a/src/KOKKOS/fix_wall_lj1043_kokkos.h
+++ b/src/KOKKOS/fix_wall_lj1043_kokkos.h
@@ -40,6 +40,7 @@ class FixWallLJ1043Kokkos : public FixWallLJ1043 {
   ~FixWallLJ1043Kokkos() override;
   void precompute(int) override;
   void post_force(int) override;
+  void v_setup_peratom(int) override;
   void wall_particle(int, int, double) override;
 
   int m;
diff --git a/src/KOKKOS/fix_wall_lj126_kokkos.cpp b/src/KOKKOS/fix_wall_lj126_kokkos.cpp
index 1ced7256191..a2704bc4010 100644
--- a/src/KOKKOS/fix_wall_lj126_kokkos.cpp
+++ b/src/KOKKOS/fix_wall_lj126_kokkos.cpp
@@ -98,14 +98,27 @@ void FixWallLJ126Kokkos<DeviceType>::precompute(int m_in)
 /* ---------------------------------------------------------------------- */
 
 template <class DeviceType>
-void FixWallLJ126Kokkos<DeviceType>::post_force(int vflag)
+void FixWallLJ126Kokkos<DeviceType>::v_setup_peratom(int vflag)
 {
+  // the per-atom virial is accumulated into a dual view, so the plain
+  // base-class vatom array must not be allocated here (alloc = 0)
+
+  v_init(vflag,0);
+
+  // reallocate the per-atom virial dual view if necessary
+
   if (vflag_atom) {
     memoryKK->destroy_kokkos(k_vatom, vatom);
     memoryKK->create_kokkos(k_vatom, vatom, maxvatom, "wall_lj126:vatom");
     d_vatom = k_vatom.template view<DeviceType>();
   }
+}
 
+/* ---------------------------------------------------------------------- */
+
+template <class DeviceType>
+void FixWallLJ126Kokkos<DeviceType>::post_force(int vflag)
+{
   FixWallLJ126::post_force(vflag);
 
   if (vflag_atom) {
diff --git a/src/KOKKOS/fix_wall_lj126_kokkos.h b/src/KOKKOS/fix_wall_lj126_kokkos.h
index e86dca95065..6120790419d 100644
--- a/src/KOKKOS/fix_wall_lj126_kokkos.h
+++ b/src/KOKKOS/fix_wall_lj126_kokkos.h
@@ -40,6 +40,7 @@ class FixWallLJ126Kokkos : public FixWallLJ126 {
   ~FixWallLJ126Kokkos() override;
   void precompute(int) override;
   void post_force(int) override;
+  void v_setup_peratom(int) override;
   void wall_particle(int, int, double) override;
 
   int m;
diff --git a/src/KOKKOS/fix_wall_lj93_kokkos.cpp b/src/KOKKOS/fix_wall_lj93_kokkos.cpp
index d63ebfc4caf..f7c4c6f8539 100644
--- a/src/KOKKOS/fix_wall_lj93_kokkos.cpp
+++ b/src/KOKKOS/fix_wall_lj93_kokkos.cpp
@@ -105,17 +105,27 @@ void FixWallLJ93Kokkos<DeviceType>::precompute(int m)
 /* ---------------------------------------------------------------------- */
 
 template <class DeviceType>
-void FixWallLJ93Kokkos<DeviceType>::post_force(int vflag)
+void FixWallLJ93Kokkos<DeviceType>::v_setup_peratom(int vflag)
 {
+  // the per-atom virial is accumulated into a dual view, so the plain
+  // base-class vatom array must not be allocated here (alloc = 0)
+
+  v_init(vflag,0);
 
-  // reallocate per-atom arrays if necessary
+  // reallocate the per-atom virial dual view if necessary
 
   if (vflag_atom) {
     memoryKK->destroy_kokkos(k_vatom,vatom);
     memoryKK->create_kokkos(k_vatom,vatom,maxvatom,"wall_lj93:vatom");
     d_vatom = k_vatom.template view<DeviceType>();
   }
+}
+
+/* ---------------------------------------------------------------------- */
 
+template <class DeviceType>
+void FixWallLJ93Kokkos<DeviceType>::post_force(int vflag)
+{
   FixWallLJ93::post_force(vflag);
 
   if (vflag_atom) {
diff --git a/src/KOKKOS/fix_wall_lj93_kokkos.h b/src/KOKKOS/fix_wall_lj93_kokkos.h
index 51bdd7dbd2c..334348490a5 100644
--- a/src/KOKKOS/fix_wall_lj93_kokkos.h
+++ b/src/KOKKOS/fix_wall_lj93_kokkos.h
@@ -40,6 +40,7 @@ class FixWallLJ93Kokkos : public FixWallLJ93 {
   ~FixWallLJ93Kokkos() override;
   void precompute(int) override;
   void post_force(int) override;
+  void v_setup_peratom(int) override;
   void wall_particle(int, int, double) override;
 
   int m;
diff --git a/src/KOKKOS/fix_wall_morse_kokkos.cpp b/src/KOKKOS/fix_wall_morse_kokkos.cpp
index 1f547f381f0..396422eff4a 100644
--- a/src/KOKKOS/fix_wall_morse_kokkos.cpp
+++ b/src/KOKKOS/fix_wall_morse_kokkos.cpp
@@ -100,14 +100,27 @@ void FixWallMorseKokkos<DeviceType>::precompute(int m_in)
 /* ---------------------------------------------------------------------- */
 
 template <class DeviceType>
-void FixWallMorseKokkos<DeviceType>::post_force(int vflag)
+void FixWallMorseKokkos<DeviceType>::v_setup_peratom(int vflag)
 {
+  // the per-atom virial is accumulated into a dual view, so the plain
+  // base-class vatom array must not be allocated here (alloc = 0)
+
+  v_init(vflag,0);
+
+  // reallocate the per-atom virial dual view if necessary
+
   if (vflag_atom) {
     memoryKK->destroy_kokkos(k_vatom, vatom);
     memoryKK->create_kokkos(k_vatom, vatom, maxvatom, "wall_morse:vatom");
     d_vatom = k_vatom.template view<DeviceType>();
   }
+}
 
+/* ---------------------------------------------------------------------- */
+
+template <class DeviceType>
+void FixWallMorseKokkos<DeviceType>::post_force(int vflag)
+{
   FixWallMorse::post_force(vflag);
 
   if (vflag_atom) {
diff --git a/src/KOKKOS/fix_wall_morse_kokkos.h b/src/KOKKOS/fix_wall_morse_kokkos.h
index 3495549e35d..f1cf9197578 100644
--- a/src/KOKKOS/fix_wall_morse_kokkos.h
+++ b/src/KOKKOS/fix_wall_morse_kokkos.h
@@ -40,6 +40,7 @@ class FixWallMorseKokkos : public FixWallMorse {
   ~FixWallMorseKokkos() override;
   void precompute(int) override;
   void post_force(int) override;
+  void v_setup_peratom(int) override;
   void wall_particle(int, int, double) override;
 
   int m;
diff --git a/src/KOKKOS/fix_wall_piston_kokkos.cpp b/src/KOKKOS/fix_wall_piston_kokkos.cpp
new file mode 100644
index 00000000000..134aef2a82e
--- /dev/null
+++ b/src/KOKKOS/fix_wall_piston_kokkos.cpp
@@ -0,0 +1,279 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "fix_wall_piston_kokkos.h"
+
+#include "atom_kokkos.h"
+#include "atom_masks.h"
+#include "comm.h"
+#include "domain.h"
+#include "error.h"
+#include "force.h"
+#include "math_const.h"
+#include "random_mars.h"
+#include "update.h"
+
+#include <cmath>
+
+using namespace LAMMPS_NS;
+using MathConst::MY_2PI;
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+FixWallPistonKokkos<DeviceType>::FixWallPistonKokkos(LAMMPS *lmp, int narg, char **arg) :
+  FixWallPiston(lmp, narg, arg),
+#ifndef LMP_KOKKOS_DEBUG_RNG
+  rand_pool(tseed + comm->me)
+#else
+  rand_pool(tseed + comm->me, lmp)
+#endif
+{
+  kokkosable = 1;
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = X_MASK | V_MASK | F_MASK | MASK_MASK | TYPE_MASK | RMASS_MASK;
+  datamask_modify = X_MASK | V_MASK | F_MASK;
+
+#ifdef LMP_KOKKOS_DEBUG_RNG
+  rand_pool.init(randomt,tseed + comm->me);
+#endif
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+FixWallPistonKokkos<DeviceType>::~FixWallPistonKokkos()
+{
+  if (copymode) return;
+
+#ifdef LMP_KOKKOS_DEBUG_RNG
+  rand_pool.destroy();
+#endif
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void FixWallPistonKokkos<DeviceType>::init()
+{
+  FixWallPiston::init();
+
+  // only the zlo piston has a device kernel; the base style already rejects
+  // the other faces for the NL ramps, and the plain ramps only move zlo
+
+  if (!zloflag)
+    error->all(FLERR,"Fix wall/piston/kk is only implemented for the zlo wall");
+
+  if (tempflag) {
+    const int ntypes = atom->ntypes;
+    k_gfactor1 = DAT::tdual_kkfloat_1d("wall/piston:gfactor1",ntypes+1);
+    k_gfactor2 = DAT::tdual_kkfloat_1d("wall/piston:gfactor2",ntypes+1);
+    d_gfactor1 = k_gfactor1.template view<DeviceType>();
+    d_gfactor2 = k_gfactor2.template view<DeviceType>();
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void FixWallPistonKokkos<DeviceType>::post_integrate()
+{
+  // all of the piston trajectory is scalar host work
+
+  double zlo = z0;
+
+  const double t = (update->ntimestep - update->beginstep) * update->dt;
+  const double tott = (update->endstep - update->beginstep) * update->dt;
+  const double tt = t * t;
+  const double ttt = tt * t;
+  const double tttt = tt * tt;
+  const double t0p5 = sqrt(t/tott);
+  const double t1p5 = t0p5*t0p5*t0p5;
+  const double t2p5 = t1p5*t0p5*t0p5;
+
+  if (rampflag) {
+    paccelx = maxvx / tott;
+    paccely = maxvy / tott;
+    paccelz = maxvz / tott;
+    zlo = z0 + 0.5 * paccelz * tt; vz = paccelz * t;
+  } else if (rampNL1flag) {
+    paccelz = maxvz / tott;
+    angfreq = MY_2PI / (0.5 * tott);
+    zlo = z0 + paccelz * (0.5*tt + 1.0/(angfreq*angfreq) -
+                          1.0/(angfreq*angfreq)*cos(angfreq*t));
+    vz = paccelz * (t + 1.0/angfreq*sin(angfreq*t));
+  } else if (rampNL2flag) {
+    paccelz = maxvz / tott;
+    angfreq = 3.0*MY_2PI / tott;
+    zlo = z0 + paccelz * (0.5*tt + 4.0/(3.0*angfreq*angfreq)*
+                          (1.0-cos(angfreq*t)) +
+                          1.0/(6.0*angfreq*angfreq)*(1.0-cos(2.0*angfreq*t)));
+    vz = paccelz * (t + 4.0/(3.0*angfreq)*sin(angfreq*t) +
+                    1.0/(3.0*angfreq)*sin(2.0*angfreq*t));
+  } else if (rampNL3flag) {
+    paccelz = maxvz / tott;
+    zlo = z0 + paccelz*tott*tott/2.5 * t2p5;
+    vz = paccelz * tott * t1p5;
+  } else if (rampNL4flag) {
+    paccelz = maxvz / tott;
+    zlo = z0 + paccelz/tott/3.0 * ttt;
+    vz = paccelz / tott * tt;
+  } else if (rampNL5flag) {
+    paccelz = maxvz / tott;
+    zlo = z0 + paccelz/tott/tott/4.0 * tttt;
+    vz = paccelz / tott / tott * ttt;
+  } else {
+    zlo = z0 + vz * t;
+  }
+
+  if ((update->ntimestep % 1000 == 0) && (comm->me == 0))
+    utils::logmesg(lmp,"SHOCK: step {} t {} zpos {} vz {} az {} zlo {}\n",
+                   update->ntimestep, t, zlo, vz, paccelz, domain->boxlo[2]);
+
+  atomKK->sync(execution_space,datamask_read);
+
+  d_x = atomKK->k_x.view<DeviceType>();
+  d_v = atomKK->k_v.view<DeviceType>();
+  d_f = atomKK->k_f.view<DeviceType>();
+  d_rmass = atomKK->k_rmass.view<DeviceType>();
+  d_type = atomKK->k_type.view<DeviceType>();
+  d_mask = atomKK->k_mask.view<DeviceType>();
+
+  l_zlo = static_cast<KK_FLOAT>(zlo);
+  l_vz = static_cast<KK_FLOAT>(vz);
+  l_roughdist = static_cast<KK_FLOAT>(roughdist);
+  for (int k = 0; k < 3; k++) {
+    l_boxlo[k] = static_cast<KK_FLOAT>(domain->boxlo[k]);
+    l_boxhi[k] = static_cast<KK_FLOAT>(domain->boxhi[k]);
+  }
+
+  const int nlocal = atom->nlocal;
+
+  copymode = 1;
+  if (roughflag)
+    Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType,TagFixWallPistonReflect<1>>(0,nlocal),*this);
+  else
+    Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType,TagFixWallPistonReflect<0>>(0,nlocal),*this);
+  copymode = 0;
+
+  // optional Langevin region ahead of the piston
+
+  if (tempflag) {
+    l_tsqrt = static_cast<KK_FLOAT>(sqrt(t_target));
+    l_zcut = static_cast<KK_FLOAT>(domain->boxlo[2] + t_extent);
+
+    if (atom->mass) {
+      for (int i = 1; i <= atom->ntypes; i++) {
+        gfactor1[i] = -atom->mass[i] / t_period / force->ftm2v;
+        gfactor2[i] = sqrt(atom->mass[i]) *
+          sqrt(24.0*force->boltz/t_period/update->dt/force->mvv2e) / force->ftm2v;
+        k_gfactor1.view_host()(i) = static_cast<KK_FLOAT>(gfactor1[i]);
+        k_gfactor2.view_host()(i) = static_cast<KK_FLOAT>(gfactor2[i]);
+      }
+      k_gfactor1.template modify<LMPHostType>();
+      k_gfactor2.template modify<LMPHostType>();
+      k_gfactor1.template sync<DeviceType>();
+      k_gfactor2.template sync<DeviceType>();
+    } else {
+      l_gamma1_pref = static_cast<KK_FLOAT>(-1.0 / t_period / force->ftm2v);
+      l_gamma2_pref = static_cast<KK_FLOAT>(
+        sqrt(24.0*force->boltz/t_period/update->dt/force->mvv2e) / force->ftm2v);
+    }
+
+    copymode = 1;
+    if (atom->mass)
+      Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType,TagFixWallPistonTemp<0>>(0,nlocal),*this);
+    else
+      Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType,TagFixWallPistonTemp<1>>(0,nlocal),*this);
+    copymode = 0;
+  }
+
+  atomKK->modified(execution_space,datamask_modify);
+}
+
+/* ----------------------------------------------------------------------
+   reflect atoms that have fallen behind the moving piston face
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+template<int ROUGH>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void FixWallPistonKokkos<DeviceType>::operator()(TagFixWallPistonReflect<ROUGH>,
+                                                 const int &i) const
+{
+  if (d_mask[i] & groupbit) {
+
+    // roughoff is a local here: the base style keeps it in a member, which
+    // would be a race between threads
+
+    KK_FLOAT roughoff = 0.0;
+    if (ROUGH) {
+      roughoff += l_roughdist*Kokkos::fabs((d_x(i,0) - l_boxlo[0])/
+                                           (l_boxhi[0]-l_boxlo[0])-static_cast<KK_FLOAT>(0.5));
+      roughoff += l_roughdist*Kokkos::fabs((d_x(i,1) - l_boxlo[1])/
+                                           (l_boxhi[1]-l_boxlo[1])-static_cast<KK_FLOAT>(0.5));
+    }
+    if (d_x(i,2) < l_zlo - roughoff) {
+      d_x(i,2) = static_cast<KK_FLOAT>(2.0) * (l_zlo - roughoff) - d_x(i,2);
+      d_v(i,2) = static_cast<KK_FLOAT>(2.0) * l_vz - d_v(i,2);
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   Langevin thermostat applied to the slab just ahead of the piston
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+template<int RMASS>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void FixWallPistonKokkos<DeviceType>::operator()(TagFixWallPistonTemp<RMASS>, const int &i) const
+{
+  if (d_x(i,2) > l_zcut) return;
+
+  KK_FLOAT gamma1, gamma2;
+  if (RMASS) {
+    gamma1 = l_gamma1_pref * d_rmass(i);
+    gamma2 = l_gamma2_pref * Kokkos::sqrt(d_rmass(i)) * l_tsqrt;
+  } else {
+    gamma1 = d_gfactor1(d_type(i));
+    gamma2 = d_gfactor2(d_type(i)) * l_tsqrt;
+  }
+
+  rand_type rand_gen = rand_pool.get_state();
+  const KK_FLOAT r0 = static_cast<KK_FLOAT>(rand_gen.drand() - 0.5);
+  const KK_FLOAT r1 = static_cast<KK_FLOAT>(rand_gen.drand() - 0.5);
+  const KK_FLOAT r2 = static_cast<KK_FLOAT>(rand_gen.drand() - 0.5);
+  rand_pool.free_state(rand_gen);
+
+  // the per-type branch of the base style damps v_z relative to the piston,
+  // the per-atom-mass branch damps the lab-frame v_z
+
+  d_f(i,0) += static_cast<KK_ACC_FLOAT>(gamma1*d_v(i,0) + gamma2*r0);
+  d_f(i,1) += static_cast<KK_ACC_FLOAT>(gamma1*d_v(i,1) + gamma2*r1);
+  if (RMASS) d_f(i,2) += static_cast<KK_ACC_FLOAT>(gamma1*d_v(i,2) + gamma2*r2);
+  else d_f(i,2) += static_cast<KK_ACC_FLOAT>(gamma1*(d_v(i,2)-l_vz) + gamma2*r2);
+}
+
+/* ---------------------------------------------------------------------- */
+
+namespace LAMMPS_NS {
+template class FixWallPistonKokkos<LMPDeviceType>;
+#ifdef LMP_KOKKOS_GPU
+template class FixWallPistonKokkos<LMPHostType>;
+#endif
+}
diff --git a/src/KOKKOS/fix_wall_piston_kokkos.h b/src/KOKKOS/fix_wall_piston_kokkos.h
new file mode 100644
index 00000000000..2ffda961875
--- /dev/null
+++ b/src/KOKKOS/fix_wall_piston_kokkos.h
@@ -0,0 +1,91 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef FIX_CLASS
+// clang-format off
+FixStyle(wall/piston/kk,FixWallPistonKokkos<LMPDeviceType>);
+FixStyle(wall/piston/kk/device,FixWallPistonKokkos<LMPDeviceType>);
+FixStyle(wall/piston/kk/host,FixWallPistonKokkos<LMPHostType>);
+// clang-format on
+#else
+
+// clang-format off
+#ifndef LMP_FIX_WALL_PISTON_KOKKOS_H
+#define LMP_FIX_WALL_PISTON_KOKKOS_H
+
+#include "fix_wall_piston.h"
+
+#include "kokkos_type.h"
+#include "rand_pool_wrap_kokkos.h"
+
+#include <Kokkos_Random.hpp>
+
+namespace LAMMPS_NS {
+
+// ROUGH enables the roughened piston face; RMASS selects per-atom mass for
+// the optional Langevin region ahead of the piston
+
+template<int ROUGH> struct TagFixWallPistonReflect{};
+template<int RMASS> struct TagFixWallPistonTemp{};
+
+template<class DeviceType>
+class FixWallPistonKokkos : public FixWallPiston {
+ public:
+  typedef DeviceType device_type;
+  typedef ArrayTypes<DeviceType> AT;
+
+  FixWallPistonKokkos(class LAMMPS *, int, char **);
+  ~FixWallPistonKokkos() override;
+  void init() override;
+  void post_integrate() override;
+
+  template<int ROUGH>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagFixWallPistonReflect<ROUGH>, const int&) const;
+
+  template<int RMASS>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagFixWallPistonTemp<RMASS>, const int&) const;
+
+ private:
+  typename AT::t_kkfloat_1d_3_lr d_x;
+  typename AT::t_kkfloat_1d_3 d_v;
+  typename AT::t_kkacc_1d_3 d_f;
+  typename AT::t_kkfloat_1d_randomread d_rmass;
+  typename AT::t_int_1d_randomread d_type;
+  typename AT::t_int_1d_randomread d_mask;
+
+  DAT::tdual_kkfloat_1d k_gfactor1, k_gfactor2;
+  typename AT::t_kkfloat_1d_randomread d_gfactor1, d_gfactor2;
+
+  // scalar state evaluated on the host each step
+
+  KK_FLOAT l_zlo, l_vz, l_roughdist, l_tsqrt, l_zcut;
+  KK_FLOAT l_boxlo[3], l_boxhi[3];
+  KK_FLOAT l_gamma1_pref, l_gamma2_pref;
+
+#ifndef LMP_KOKKOS_DEBUG_RNG
+  Kokkos::Random_XorShift64_Pool<DeviceType> rand_pool;
+  typedef typename Kokkos::Random_XorShift64_Pool<DeviceType>::generator_type rand_type;
+#else
+  RandPoolWrap rand_pool;
+  typedef RandWrap rand_type;
+#endif
+};
+
+}
+
+#endif
+#endif
diff --git a/src/KOKKOS/fix_wall_region_kokkos.cpp b/src/KOKKOS/fix_wall_region_kokkos.cpp
index cc8d876d043..167ac394660 100644
--- a/src/KOKKOS/fix_wall_region_kokkos.cpp
+++ b/src/KOKKOS/fix_wall_region_kokkos.cpp
@@ -28,6 +28,8 @@
 #include "region_block_kokkos.h"
 #include "region_sphere_kokkos.h"
 
+#include <type_traits>
+
 using namespace LAMMPS_NS;
 using namespace MathSpecialKokkos;
 
@@ -78,9 +80,12 @@ void FixWallRegionKokkos<DeviceType>::post_force(int vflag)
 
   // virial setup
 
-  v_init(vflag);
+  // the per-atom virial is accumulated into a dual view, so the plain
+  // base-class vatom array must not be allocated here (alloc = 0)
+
+  v_init(vflag,0);
 
-  // reallocate per-atom arrays if necessary
+  // reallocate the per-atom virial dual view if necessary
 
   if (vflag_atom) {
     memoryKK->destroy_kokkos(k_vatom,vatom);
@@ -96,10 +101,6 @@ void FixWallRegionKokkos<DeviceType>::post_force(int vflag)
 
   region->prematch();
 
-  // virial setup
-
-  v_init(vflag);
-
   // region->match() ensures particle is in region or on surface, else error
   // if returned contact dist r = 0, is on surface, also an error
   // in COLLOID case, r <= radius is an error
@@ -164,14 +165,21 @@ void FixWallRegionKokkos<DeviceType>::wall_particle(T regionKK, const int i, val
     else
       tooclose = 0.0;
 
-    int n = regionKK->surface_kokkos(static_cast<double>(d_x(i,0)), static_cast<double>(d_x(i,1)), static_cast<double>(d_x(i,2)), cutoff);
+    // the contact list lives on the stack, so that concurrently running
+    // threads do not overwrite each other's contacts
+
+    Region::Contact contact[std::remove_pointer_t<T>::MAXCONTACT];
+
+    int n = regionKK->surface_kokkos(static_cast<double>(d_x(i,0)),
+                                     static_cast<double>(d_x(i,1)),
+                                     static_cast<double>(d_x(i,2)), cutoff, contact);
 
     for ( int m = 0; m < n; m++) {
 
-      KK_FLOAT r = static_cast<KK_FLOAT>(regionKK->d_contact[m].r);
-      KK_FLOAT delx = static_cast<KK_FLOAT>(regionKK->d_contact[m].delx);
-      KK_FLOAT dely = static_cast<KK_FLOAT>(regionKK->d_contact[m].dely);
-      KK_FLOAT delz = static_cast<KK_FLOAT>(regionKK->d_contact[m].delz);
+      KK_FLOAT r = static_cast<KK_FLOAT>(contact[m].r);
+      KK_FLOAT delx = static_cast<KK_FLOAT>(contact[m].delx);
+      KK_FLOAT dely = static_cast<KK_FLOAT>(contact[m].dely);
+      KK_FLOAT delz = static_cast<KK_FLOAT>(contact[m].delz);
 
       if (r <= tooclose)
         Kokkos::abort("Particle outside surface of region used in fix wall/region");
diff --git a/src/KOKKOS/grid3d_kokkos.cpp b/src/KOKKOS/grid3d_kokkos.cpp
index b0b20020944..e200a1e8b80 100644
--- a/src/KOKKOS/grid3d_kokkos.cpp
+++ b/src/KOKKOS/grid3d_kokkos.cpp
@@ -711,7 +711,7 @@ void Grid3dKokkos<DeviceType>::
 forward_comm_kspace_tiled(KSpace *kspace, int which, int nper,
                           FFT_DAT::tdual_FFT_SCALAR_1d &k_buf1, FFT_DAT::tdual_FFT_SCALAR_1d &k_buf2, MPI_Datatype datatype)
 {
-  int i,m,offset;
+  int m,offset;
 
   KokkosBaseFFT* kspaceKKBase = dynamic_cast<KokkosBaseFFT*>(kspace);
   FFT_SCALAR* buf1;
@@ -755,14 +755,19 @@ forward_comm_kspace_tiled(KSpace *kspace, int which, int nper,
 
   // unpack all received data
 
-  for (i = 0; i < nrecv; i++) {
-    MPI_Waitany(nrecv,requests,&m,MPI_STATUS_IGNORE);
+  // every receive writes into its own stretch of the one host buffer, and the
+  // copy to the device takes the whole buffer, so it cannot be started while
+  // any of them is still in flight: it would read the stretches that have not
+  // arrived and copy them over the device side.  Collect them all first, copy
+  // once, then unpack.  The brick path already waits before it copies.
+  MPI_Waitall(nrecv,requests,MPI_STATUSES_IGNORE);
 
-    if (!lmp->kokkos->gpu_aware_flag) {
-      k_buf2.modify_host();
-      k_buf2.sync<DeviceType>();
-    }
+  if (!lmp->kokkos->gpu_aware_flag) {
+    k_buf2.modify_host();
+    k_buf2.sync<DeviceType>();
+  }
 
+  for (m = 0; m < nrecv; m++) {
     offset = nper * recv[m].offset;
     kspaceKKBase->unpack_forward_grid_kokkos(which,k_buf2,offset,
                                 recv[m].nunpack,k_recv_unpacklist,m);
@@ -852,7 +857,7 @@ void Grid3dKokkos<DeviceType>::
 reverse_comm_kspace_tiled(KSpace *kspace, int which, int nper,
                           FFT_DAT::tdual_FFT_SCALAR_1d &k_buf1, FFT_DAT::tdual_FFT_SCALAR_1d &k_buf2, MPI_Datatype datatype)
 {
-  int i,m,offset;
+  int m,offset;
 
   KokkosBaseFFT* kspaceKKBase = dynamic_cast<KokkosBaseFFT*>(kspace);
 
@@ -896,14 +901,16 @@ reverse_comm_kspace_tiled(KSpace *kspace, int which, int nper,
   }
 
   // unpack all received data
-  for (i = 0; i < nsend; i++) {
-    MPI_Waitany(nsend,requests,&m,MPI_STATUS_IGNORE);
+  // as in the forward direction: one buffer, one copy, and only once every
+  // receive into it has landed
+  MPI_Waitall(nsend,requests,MPI_STATUSES_IGNORE);
 
-    if (!lmp->kokkos->gpu_aware_flag) {
-      k_buf2.modify_host();
-      k_buf2.sync<DeviceType>();
-    }
+  if (!lmp->kokkos->gpu_aware_flag) {
+    k_buf2.modify_host();
+    k_buf2.sync<DeviceType>();
+  }
 
+  for (m = 0; m < nsend; m++) {
     offset = nper * send[m].offset;
     kspaceKKBase->unpack_reverse_grid_kokkos(which,k_buf2,offset,
                                 send[m].npack,k_send_packlist,m);
diff --git a/src/KOKKOS/group_kokkos.h b/src/KOKKOS/group_kokkos.h
index a764098c04e..58aa28b789c 100644
--- a/src/KOKKOS/group_kokkos.h
+++ b/src/KOKKOS/group_kokkos.h
@@ -145,6 +145,143 @@ void xcm_kk(int igroup, double masstotal, double *xcm)
   }
 }
 
+/* ----------------------------------------------------------------------
+   compute the radius-of-gyration of group of atoms around center-of-mass cm
+   must unwrap atoms to compute Rg correctly
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+double gyration_kk(int igroup, double masstotal, double *cm)
+{
+  auto execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+
+  int groupbit = bitmask[igroup];
+  auto d_x = atomKK->k_x.template view<DeviceType>();
+  auto d_mask = atomKK->k_mask.template view<DeviceType>();
+  auto d_image = atomKK->k_image.template view<DeviceType>();
+  auto l_prd = Few<double, 3>(domain->prd);
+  auto l_h = Few<double, 6>(domain->h);
+  auto l_triclinic = domain->triclinic;
+  const double cmx = cm[0];
+  const double cmy = cm[1];
+  const double cmz = cm[2];
+  double rg = 0.0;
+
+  if (atomKK->rmass) {
+
+    auto d_rmass = atomKK->k_rmass.template view<DeviceType>();
+    atomKK->sync(execution_space,X_MASK|MASK_MASK|IMAGE_MASK|RMASS_MASK);
+
+    Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType>(0,atom->nlocal), KOKKOS_LAMBDA(const int i, double &l_rg) {
+      if (d_mask(i) & groupbit) {
+        double massone = static_cast<double>(d_rmass(i));
+        Few<double,3> x_i;
+        x_i[0] = static_cast<double>(d_x(i,0));
+        x_i[1] = static_cast<double>(d_x(i,1));
+        x_i[2] = static_cast<double>(d_x(i,2));
+        auto unwrapKK = DomainKokkos::unmap(l_prd,l_h,l_triclinic,x_i,d_image(i));
+        const double dx = unwrapKK[0] - cmx;
+        const double dy = unwrapKK[1] - cmy;
+        const double dz = unwrapKK[2] - cmz;
+        l_rg += (dx*dx + dy*dy + dz*dz) * massone;
+      }
+    }, rg);
+
+  } else {
+
+    auto d_mass = atomKK->k_mass.template view<DeviceType>();
+    auto d_type = atomKK->k_type.template view<DeviceType>();
+    atomKK->sync(execution_space,X_MASK|MASK_MASK|IMAGE_MASK|TYPE_MASK);
+    atomKK->k_mass.template sync<DeviceType>();
+
+    Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType>(0,atom->nlocal), KOKKOS_LAMBDA(const int i, double &l_rg) {
+      if (d_mask(i) & groupbit) {
+        double massone = static_cast<double>(d_mass(d_type(i)));
+        Few<double,3> x_i;
+        x_i[0] = static_cast<double>(d_x(i,0));
+        x_i[1] = static_cast<double>(d_x(i,1));
+        x_i[2] = static_cast<double>(d_x(i,2));
+        auto unwrapKK = DomainKokkos::unmap(l_prd,l_h,l_triclinic,x_i,d_image(i));
+        const double dx = unwrapKK[0] - cmx;
+        const double dy = unwrapKK[1] - cmy;
+        const double dz = unwrapKK[2] - cmz;
+        l_rg += (dx*dx + dy*dy + dz*dz) * massone;
+      }
+    }, rg);
+
+  }
+
+  double rg_all;
+  MPI_Allreduce(&rg, &rg_all, 1, MPI_DOUBLE, MPI_SUM, world);
+
+  if (masstotal > 0.0) return sqrt(rg_all/masstotal);
+  return 0.0;
+}
+
+/* ----------------------------------------------------------------------
+   compute the mass-weighted gyration tensor of group of atoms around cm
+   must unwrap atoms to compute the tensor correctly
+   return the six independent components in rg[]
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void gyration_tensor_kk(int igroup, double masstotal, double *cm, double *rg)
+{
+  auto execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+
+  int groupbit = bitmask[igroup];
+  auto d_x = atomKK->k_x.template view<DeviceType>();
+  auto d_mask = atomKK->k_mask.template view<DeviceType>();
+  auto d_image = atomKK->k_image.template view<DeviceType>();
+  auto l_prd = Few<double, 3>(domain->prd);
+  auto l_h = Few<double, 6>(domain->h);
+  auto l_triclinic = domain->triclinic;
+  const double cmx = cm[0];
+  const double cmy = cm[1];
+  const double cmz = cm[2];
+  double one[6] = {0.0, 0.0, 0.0, 0.0, 0.0, 0.0};
+
+  const int use_rmass = atomKK->rmass ? 1 : 0;
+
+  auto d_rmass = atomKK->k_rmass.template view<DeviceType>();
+  auto d_mass = atomKK->k_mass.template view<DeviceType>();
+  auto d_type = atomKK->k_type.template view<DeviceType>();
+
+  if (use_rmass)
+    atomKK->sync(execution_space,X_MASK|MASK_MASK|IMAGE_MASK|RMASS_MASK);
+  else {
+    atomKK->sync(execution_space,X_MASK|MASK_MASK|IMAGE_MASK|TYPE_MASK);
+    atomKK->k_mass.template sync<DeviceType>();
+  }
+
+  Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType>(0,atom->nlocal),
+    KOKKOS_LAMBDA(const int i, double &l0, double &l1, double &l2, double &l3, double &l4, double &l5) {
+      if (d_mask(i) & groupbit) {
+        double massone = use_rmass ? static_cast<double>(d_rmass(i)) :
+                                     static_cast<double>(d_mass(d_type(i)));
+        Few<double,3> x_i;
+        x_i[0] = static_cast<double>(d_x(i,0));
+        x_i[1] = static_cast<double>(d_x(i,1));
+        x_i[2] = static_cast<double>(d_x(i,2));
+        auto unwrapKK = DomainKokkos::unmap(l_prd,l_h,l_triclinic,x_i,d_image(i));
+        const double dx = unwrapKK[0] - cmx;
+        const double dy = unwrapKK[1] - cmy;
+        const double dz = unwrapKK[2] - cmz;
+        l0 += dx*dx*massone;
+        l1 += dy*dy*massone;
+        l2 += dz*dz*massone;
+        l3 += dx*dy*massone;
+        l4 += dx*dz*massone;
+        l5 += dy*dz*massone;
+      }
+    }, one[0], one[1], one[2], one[3], one[4], one[5]);
+
+  MPI_Allreduce(one, rg, 6, MPI_DOUBLE, MPI_SUM, world);
+
+  if (masstotal > 0.0)
+    for (int i = 0; i < 6; i++) rg[i] /= masstotal;
+}
+
 /* ----------------------------------------------------------------------
    compute the center-of-mass velocity of group of atoms
    masstotal = total mass
diff --git a/src/KOKKOS/improper_class2_kokkos.cpp b/src/KOKKOS/improper_class2_kokkos.cpp
index c41e57b8ccf..ca34eba536e 100644
--- a/src/KOKKOS/improper_class2_kokkos.cpp
+++ b/src/KOKKOS/improper_class2_kokkos.cpp
@@ -82,7 +82,6 @@ void ImproperClass2Kokkos<DeviceType>::compute(int eflag_in, int vflag_in)
     d_vatom = k_vatom.template view<DeviceType>();
   }
 
-  atomKK->sync(execution_space,datamask_read);
   k_k0.template sync<DeviceType>();
   k_chi0.template sync<DeviceType>();
   k_aa_k1.template sync<DeviceType>();
@@ -95,8 +94,6 @@ void ImproperClass2Kokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   k_setflag_i.template sync<DeviceType>();
   k_setflag_aa.template sync<DeviceType>();
 
-  if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
-  else atomKK->modified(execution_space,F_MASK);
 
   x = atomKK->k_x.view<DeviceType>();
   f = atomKK->k_f.view<DeviceType>();
diff --git a/src/KOKKOS/improper_cossq_kokkos.cpp b/src/KOKKOS/improper_cossq_kokkos.cpp
index f633eb69d33..be7f1a7fc70 100644
--- a/src/KOKKOS/improper_cossq_kokkos.cpp
+++ b/src/KOKKOS/improper_cossq_kokkos.cpp
@@ -88,9 +88,6 @@ void ImproperCossqKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
 
   k_k.template sync<DeviceType>();
   k_chi.template sync<DeviceType>();
-  atomKK->sync(execution_space,datamask_read);
-  if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
-  else atomKK->modified(execution_space,F_MASK);
 
   x = atomKK->k_x.view<DeviceType>();
   f = atomKK->k_f.view<DeviceType>();
diff --git a/src/KOKKOS/improper_cvff_kokkos.cpp b/src/KOKKOS/improper_cvff_kokkos.cpp
index e734a6d6855..c7020cb0f9e 100644
--- a/src/KOKKOS/improper_cvff_kokkos.cpp
+++ b/src/KOKKOS/improper_cvff_kokkos.cpp
@@ -88,12 +88,9 @@ void ImproperCvffKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
     } else Kokkos::deep_copy(d_vatom,0.0);
   }
 
-  atomKK->sync(execution_space,datamask_read);
   k_k.template sync<DeviceType>();
   k_sign.template sync<DeviceType>();
   k_multiplicity.template sync<DeviceType>();
-  if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
-  else atomKK->modified(execution_space,F_MASK);
 
   x = atomKK->k_x.view<DeviceType>();
   f = atomKK->k_f.view<DeviceType>();
diff --git a/src/KOKKOS/improper_distance_kokkos.cpp b/src/KOKKOS/improper_distance_kokkos.cpp
index 41ce2c82c4b..68a00c0c02f 100644
--- a/src/KOKKOS/improper_distance_kokkos.cpp
+++ b/src/KOKKOS/improper_distance_kokkos.cpp
@@ -81,9 +81,6 @@ void ImproperDistanceKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
 
   k_k.template sync<DeviceType>();
   k_chi.template sync<DeviceType>();
-  atomKK->sync(execution_space,datamask_read);
-  if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
-  else atomKK->modified(execution_space,F_MASK);
 
   x = atomKK->k_x.view<DeviceType>();
   f = atomKK->k_f.view<DeviceType>();
diff --git a/src/KOKKOS/improper_distharm_kokkos.cpp b/src/KOKKOS/improper_distharm_kokkos.cpp
index 8ae6cddbcb0..f837f398433 100644
--- a/src/KOKKOS/improper_distharm_kokkos.cpp
+++ b/src/KOKKOS/improper_distharm_kokkos.cpp
@@ -81,9 +81,6 @@ void ImproperDistHarmKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
 
   k_k.template sync<DeviceType>();
   k_chi.template sync<DeviceType>();
-  atomKK->sync(execution_space,datamask_read);
-  if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
-  else atomKK->modified(execution_space,F_MASK);
 
   x = atomKK->k_x.view<DeviceType>();
   f = atomKK->k_f.view<DeviceType>();
diff --git a/src/KOKKOS/improper_fourier_kokkos.cpp b/src/KOKKOS/improper_fourier_kokkos.cpp
index 367669321e3..689bf3c84ab 100644
--- a/src/KOKKOS/improper_fourier_kokkos.cpp
+++ b/src/KOKKOS/improper_fourier_kokkos.cpp
@@ -87,9 +87,6 @@ void ImproperFourierKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   k_C1.template sync<DeviceType>();
   k_C2.template sync<DeviceType>();
   k_all.template sync<DeviceType>();
-  atomKK->sync(execution_space,datamask_read);
-  if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
-  else atomKK->modified(execution_space,F_MASK);
 
   x = atomKK->k_x.view<DeviceType>();
   f = atomKK->k_f.view<DeviceType>();
diff --git a/src/KOKKOS/improper_harmonic_kokkos.cpp b/src/KOKKOS/improper_harmonic_kokkos.cpp
index b92a2afbb88..6f7ba766925 100644
--- a/src/KOKKOS/improper_harmonic_kokkos.cpp
+++ b/src/KOKKOS/improper_harmonic_kokkos.cpp
@@ -88,11 +88,8 @@ void ImproperHarmonicKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
     } else Kokkos::deep_copy(d_vatom,0.0);
   }
 
-  atomKK->sync(execution_space,datamask_read);
   k_k.template sync<DeviceType>();
   k_chi.template sync<DeviceType>();
-  if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
-  else atomKK->modified(execution_space,F_MASK);
 
   x = atomKK->k_x.view<DeviceType>();
   f = atomKK->k_f.view<DeviceType>();
diff --git a/src/KOKKOS/improper_inversion_harmonic_kokkos.cpp b/src/KOKKOS/improper_inversion_harmonic_kokkos.cpp
index a51ed5eea1d..47901f2d947 100644
--- a/src/KOKKOS/improper_inversion_harmonic_kokkos.cpp
+++ b/src/KOKKOS/improper_inversion_harmonic_kokkos.cpp
@@ -81,9 +81,6 @@ void ImproperInversionHarmonicKokkos<DeviceType>::compute(int eflag_in, int vfla
 
   k_kw.template sync<DeviceType>();
   k_w0.template sync<DeviceType>();
-  atomKK->sync(execution_space,datamask_read);
-  if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
-  else atomKK->modified(execution_space,F_MASK);
 
   x = atomKK->k_x.view<DeviceType>();
   f = atomKK->k_f.view<DeviceType>();
diff --git a/src/KOKKOS/improper_ring_kokkos.cpp b/src/KOKKOS/improper_ring_kokkos.cpp
index 58071b7fdef..82b0b416851 100644
--- a/src/KOKKOS/improper_ring_kokkos.cpp
+++ b/src/KOKKOS/improper_ring_kokkos.cpp
@@ -83,9 +83,6 @@ void ImproperRingKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
 
   k_k.template sync<DeviceType>();
   k_chi.template sync<DeviceType>();
-  atomKK->sync(execution_space,datamask_read);
-  if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
-  else atomKK->modified(execution_space,F_MASK);
 
   x = atomKK->k_x.view<DeviceType>();
   f = atomKK->k_f.view<DeviceType>();
diff --git a/src/KOKKOS/improper_sqdistharm_kokkos.cpp b/src/KOKKOS/improper_sqdistharm_kokkos.cpp
index 87dccfb8393..b238e2e4d5e 100644
--- a/src/KOKKOS/improper_sqdistharm_kokkos.cpp
+++ b/src/KOKKOS/improper_sqdistharm_kokkos.cpp
@@ -81,9 +81,6 @@ void ImproperSQDistHarmKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
 
   k_k.template sync<DeviceType>();
   k_chi.template sync<DeviceType>();
-  atomKK->sync(execution_space,datamask_read);
-  if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
-  else atomKK->modified(execution_space,F_MASK);
 
   x = atomKK->k_x.view<DeviceType>();
   f = atomKK->k_f.view<DeviceType>();
diff --git a/src/KOKKOS/improper_umbrella_kokkos.cpp b/src/KOKKOS/improper_umbrella_kokkos.cpp
index def6da5ed0c..003fdbe587b 100644
--- a/src/KOKKOS/improper_umbrella_kokkos.cpp
+++ b/src/KOKKOS/improper_umbrella_kokkos.cpp
@@ -85,9 +85,6 @@ void ImproperUmbrellaKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   k_kw.template sync<DeviceType>();
   k_w0.template sync<DeviceType>();
   k_C.template sync<DeviceType>();
-  atomKK->sync(execution_space,datamask_read);
-  if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
-  else atomKK->modified(execution_space,F_MASK);
 
   x = atomKK->k_x.view<DeviceType>();
   f = atomKK->k_f.view<DeviceType>();
diff --git a/src/KOKKOS/kokkos.cpp b/src/KOKKOS/kokkos.cpp
index 53efc7960b2..ec3dea33962 100644
--- a/src/KOKKOS/kokkos.cpp
+++ b/src/KOKKOS/kokkos.cpp
@@ -15,8 +15,18 @@
 #include "kokkos.h"
 
 #include "citeme.h"
+#include "comm.h"
+#include "compute.h"
 #include "error.h"
+#include "angle.h"
+#include "bond.h"
+#include "dihedral.h"
+#include "fix.h"
 #include "force.h"
+#include "improper.h"
+#include "kspace.h"
+#include "modify.h"
+#include "pair.h"
 #include "memory_kokkos.h"
 #include "neigh_list_kokkos.h"
 #include "neighbor_kokkos.h"
@@ -905,3 +915,74 @@ void KokkosLMP::my_signal_handler(int sig)
 #endif
   }
 }
+
+/* ----------------------------------------------------------------------
+   warn (rank 0) when a KOKKOS style relies on a non-KOKKOS helper compute
+   (e.g. a thermostat/barostat whose temperature compute is not kokkosable).
+   Such a helper runs on the host, forcing a per-step host/device sync of the
+   per-atom data it reads.  Results stay correct (the KOKKOS styles guard their
+   device paths), but performance silently degrades.  No-op if the compute is
+   null or already kokkosable.
+------------------------------------------------------------------------- */
+
+void KokkosLMP::warn_nonkokkos_compute(LAMMPS *lmp, const std::string &parentstyle,
+                                       Compute *c, const std::string &role)
+{
+  if (!c || c->kokkosable) return;
+  if (lmp->comm->me == 0)
+    lmp->error->warning(FLERR, "KOKKOS fix {} is using non-KOKKOS {} compute {}; this forces a "
+                        "host/device synchronization every step.  Use the '-sf kk' command-line "
+                        "switch or a {} compute with a '/kk' suffix for best performance.",
+                        parentstyle, role, c->id, role);
+}
+
+/* ----------------------------------------------------------------------
+   run_style respa keeps its own copies of the forces of each level and
+   clears and sums them through the plain host arrays, and it calls the
+   force computations without the host/device transfers that run_style
+   verlet/kk performs.  That is only correct while every participant works
+   on the host side of the atom data.  A style running in the device
+   execution space, or the atom communication, sorting or atom map running
+   on the device, leaves the host copies behind with nothing to say so and
+   the forces come out wrong.  A build without a device backend has no such
+   participants, and neither does a device build whose styles all carry the
+   /kk/host suffix and whose package settings keep comm, sort and atom/map
+   on the host.  Called from Respa::init().
+------------------------------------------------------------------------- */
+
+void KokkosLMP::respa_check()
+{
+#ifdef LMP_KOKKOS_GPU
+  auto refuse = [&](const std::string &what) {
+    error->all(FLERR, "Run style respa is not supported by the KOKKOS package with {} running "
+               "on the device; use the /kk/host suffix and package kokkos comm host, "
+               "sort no and atom/map no, or run_style verlet", what);
+  };
+
+  if (force->pair && (force->pair->execution_space == Device))
+    refuse(fmt::format("pair style {}", force->pair_style));
+  if (force->bond && (force->bond->execution_space == Device))
+    refuse(fmt::format("bond style {}", force->bond_style));
+  if (force->angle && (force->angle->execution_space == Device))
+    refuse(fmt::format("angle style {}", force->angle_style));
+  if (force->dihedral && (force->dihedral->execution_space == Device))
+    refuse(fmt::format("dihedral style {}", force->dihedral_style));
+  if (force->improper && (force->improper->execution_space == Device))
+    refuse(fmt::format("improper style {}", force->improper_style));
+  if (force->kspace && (force->kspace->execution_space == Device))
+    refuse(fmt::format("kspace style {}", force->kspace_style));
+
+  for (auto *fix : modify->get_fix_list())
+    if (fix->execution_space == Device) refuse(fmt::format("fix {} ({})", fix->id, fix->style));
+  for (auto *compute : modify->get_compute_list())
+    if (compute->execution_space == Device)
+      refuse(fmt::format("compute {} ({})", compute->id, compute->style));
+
+  if ((!exchange_comm_legacy && !exchange_comm_on_host) ||
+      (!forward_comm_legacy && !forward_comm_on_host) ||
+      (!reverse_comm_legacy && !reverse_comm_on_host))
+    refuse("the atom communication");
+  if (!sort_legacy) refuse("atom sorting");
+  if (!atom_map_legacy) refuse("the atom map");
+#endif
+}
diff --git a/src/KOKKOS/kokkos.h b/src/KOKKOS/kokkos.h
index 86f202221fb..d44a04337eb 100644
--- a/src/KOKKOS/kokkos.h
+++ b/src/KOKKOS/kokkos.h
@@ -84,8 +84,16 @@ class KokkosLMP : protected Pointers {
   static void finalize();
   void accelerator(int, char **);
   void newton_check();
+  void respa_check();
   bigint neigh_count(int);
 
+  // warn (on rank 0) when a KOKKOS-enabled style relies on an internal helper
+  // compute that is not itself a KOKKOS style, which forces a host/device sync
+  // every step.  Detected via the compute's kokkosable member.  No-op when the
+  // compute is null or already kokkosable.
+  static void warn_nonkokkos_compute(class LAMMPS *, const std::string &parentstyle,
+                                     class Compute *, const std::string &role);
+
   template<class DeviceType>
   int need_dup(int qeq_flag = 0)
   {
diff --git a/src/KOKKOS/kokkos_type.h b/src/KOKKOS/kokkos_type.h
index 26d4215c7d8..65b77a1fa23 100644
--- a/src/KOKKOS/kokkos_type.h
+++ b/src/KOKKOS/kokkos_type.h
@@ -1527,7 +1527,7 @@ struct alignas(2*sizeof(real_type_)) SNAComplex
 
 // NOLINTNEXTLINE
   KOKKOS_INLINE_FUNCTION
-  const real_type real_part_product(const complex &cm2) { return re * cm2.re - im * cm2.im; }
+  const real_type real_part_product(const complex &cm2) const { return re * cm2.re - im * cm2.im; }
 
 // NOLINTNEXTLINE
   KOKKOS_INLINE_FUNCTION
diff --git a/src/KOKKOS/math_extra_kokkos.h b/src/KOKKOS/math_extra_kokkos.h
index bdd24d95d7d..56a4ebe5d11 100644
--- a/src/KOKKOS/math_extra_kokkos.h
+++ b/src/KOKKOS/math_extra_kokkos.h
@@ -645,11 +645,11 @@ void MathExtraKokkos::angmom_to_omega(KK_FLOAT *m, KK_FLOAT *ex, KK_FLOAT *ey, K
 {
   KK_FLOAT wbody[3];
 
-  if (idiag[0] == 0.0) wbody[0] = 0.0;
+  if (idiag[0] == static_cast<KK_FLOAT>(0.0)) wbody[0] = 0.0;
   else wbody[0] = (m[0]*ex[0] + m[1]*ex[1] + m[2]*ex[2]) / idiag[0];
-  if (idiag[1] == 0.0) wbody[1] = 0.0;
+  if (idiag[1] == static_cast<KK_FLOAT>(0.0)) wbody[1] = 0.0;
   else wbody[1] = (m[0]*ey[0] + m[1]*ey[1] + m[2]*ey[2]) / idiag[1];
-  if (idiag[2] == 0.0) wbody[2] = 0.0;
+  if (idiag[2] == static_cast<KK_FLOAT>(0.0)) wbody[2] = 0.0;
   else wbody[2] = (m[0]*ez[0] + m[1]*ez[1] + m[2]*ez[2]) / idiag[2];
 
   w[0] = wbody[0]*ex[0] + wbody[1]*ey[0] + wbody[2]*ez[0];
@@ -665,17 +665,17 @@ void MathExtraKokkos::angmom_to_omega(KK_FLOAT *m, KK_FLOAT *ex, KK_FLOAT *ey, K
 KOKKOS_INLINE_FUNCTION
 void MathExtraKokkos::q_to_exyz(double *q, KK_FLOAT *ex, KK_FLOAT *ey, KK_FLOAT *ez)
 {
-  ex[0] = q[0]*q[0] + q[1]*q[1] - q[2]*q[2] - q[3]*q[3];
-  ex[1] = 2.0 * (q[1]*q[2] + q[0]*q[3]);
-  ex[2] = 2.0 * (q[1]*q[3] - q[0]*q[2]);
+  ex[0] = static_cast<KK_FLOAT>(q[0]*q[0] + q[1]*q[1] - q[2]*q[2] - q[3]*q[3]);
+  ex[1] = static_cast<KK_FLOAT>(2.0 * (q[1]*q[2] + q[0]*q[3]));
+  ex[2] = static_cast<KK_FLOAT>(2.0 * (q[1]*q[3] - q[0]*q[2]));
 
-  ey[0] = 2.0 * (q[1]*q[2] - q[0]*q[3]);
-  ey[1] = q[0]*q[0] - q[1]*q[1] + q[2]*q[2] - q[3]*q[3];
-  ey[2] = 2.0 * (q[2]*q[3] + q[0]*q[1]);
+  ey[0] = static_cast<KK_FLOAT>(2.0 * (q[1]*q[2] - q[0]*q[3]));
+  ey[1] = static_cast<KK_FLOAT>(q[0]*q[0] - q[1]*q[1] + q[2]*q[2] - q[3]*q[3]);
+  ey[2] = static_cast<KK_FLOAT>(2.0 * (q[2]*q[3] + q[0]*q[1]));
 
-  ez[0] = 2.0 * (q[1]*q[3] + q[0]*q[2]);
-  ez[1] = 2.0 * (q[2]*q[3] - q[0]*q[1]);
-  ez[2] = q[0]*q[0] - q[1]*q[1] - q[2]*q[2] + q[3]*q[3];
+  ez[0] = static_cast<KK_FLOAT>(2.0 * (q[1]*q[3] + q[0]*q[2]));
+  ez[1] = static_cast<KK_FLOAT>(2.0 * (q[2]*q[3] - q[0]*q[1]));
+  ez[2] = static_cast<KK_FLOAT>(q[0]*q[0] - q[1]*q[1] - q[2]*q[2] + q[3]*q[3]);
 }
 
 /* ----------------------------------------------------------------------
@@ -710,34 +710,34 @@ void MathExtraKokkos::exyz_to_q(KK_FLOAT *ex, KK_FLOAT *ey, KK_FLOAT *ez, double
 {
   // squares of quaternion components (kept double: they feed the double quat)
 
-  double q0sq = 0.25 * (ex[0] + ey[1] + ez[2] + 1.0);
-  double q1sq = q0sq - 0.5 * (ey[1] + ez[2]);
-  double q2sq = q0sq - 0.5 * (ex[0] + ez[2]);
-  double q3sq = q0sq - 0.5 * (ex[0] + ey[1]);
+  double q0sq = 0.25 * (static_cast<double>(ex[0] + ey[1] + ez[2]) + 1.0);
+  double q1sq = q0sq - 0.5 * static_cast<double>(ey[1] + ez[2]);
+  double q2sq = q0sq - 0.5 * static_cast<double>(ex[0] + ez[2]);
+  double q3sq = q0sq - 0.5 * static_cast<double>(ex[0] + ey[1]);
 
   // some component must be greater than 1/4 since they sum to 1
   // compute other components from it
 
   if (q0sq >= 0.25) {
     q[0] = sqrt(q0sq);
-    q[1] = (ey[2] - ez[1]) / (4.0*q[0]);
-    q[2] = (ez[0] - ex[2]) / (4.0*q[0]);
-    q[3] = (ex[1] - ey[0]) / (4.0*q[0]);
+    q[1] = static_cast<double>(ey[2] - ez[1]) / (4.0*q[0]);
+    q[2] = static_cast<double>(ez[0] - ex[2]) / (4.0*q[0]);
+    q[3] = static_cast<double>(ex[1] - ey[0]) / (4.0*q[0]);
   } else if (q1sq >= 0.25) {
     q[1] = sqrt(q1sq);
-    q[0] = (ey[2] - ez[1]) / (4.0*q[1]);
-    q[2] = (ey[0] + ex[1]) / (4.0*q[1]);
-    q[3] = (ex[2] + ez[0]) / (4.0*q[1]);
+    q[0] = static_cast<double>(ey[2] - ez[1]) / (4.0*q[1]);
+    q[2] = static_cast<double>(ey[0] + ex[1]) / (4.0*q[1]);
+    q[3] = static_cast<double>(ex[2] + ez[0]) / (4.0*q[1]);
   } else if (q2sq >= 0.25) {
     q[2] = sqrt(q2sq);
-    q[0] = (ez[0] - ex[2]) / (4.0*q[2]);
-    q[1] = (ey[0] + ex[1]) / (4.0*q[2]);
-    q[3] = (ez[1] + ey[2]) / (4.0*q[2]);
+    q[0] = static_cast<double>(ez[0] - ex[2]) / (4.0*q[2]);
+    q[1] = static_cast<double>(ey[0] + ex[1]) / (4.0*q[2]);
+    q[3] = static_cast<double>(ez[1] + ey[2]) / (4.0*q[2]);
   } else if (q3sq >= 0.25) {
     q[3] = sqrt(q3sq);
-    q[0] = (ex[1] - ey[0]) / (4.0*q[3]);
-    q[1] = (ez[0] + ex[2]) / (4.0*q[3]);
-    q[2] = (ez[1] + ey[2]) / (4.0*q[3]);
+    q[0] = static_cast<double>(ex[1] - ey[0]) / (4.0*q[3]);
+    q[1] = static_cast<double>(ez[0] + ex[2]) / (4.0*q[3]);
+    q[2] = static_cast<double>(ez[1] + ey[2]) / (4.0*q[3]);
   }
 
   MathExtraKokkos::qnormalize(q);
@@ -761,10 +761,16 @@ void MathExtraKokkos::quatquat(double *a, double *b, double *c)
 KOKKOS_INLINE_FUNCTION
 void MathExtraKokkos::quatvec(double *a, KK_FLOAT *b, double *c)
 {
-  c[0] = -a[1] * b[0] - a[2] * b[1] - a[3] * b[2];
-  c[1] = a[0] * b[0] + a[2] * b[2] - a[3] * b[1];
-  c[2] = a[0] * b[1] + a[3] * b[0] - a[1] * b[2];
-  c[3] = a[0] * b[2] + a[1] * b[1] - a[2] * b[0];
+  // the result quaternion is double, so promote the KK_FLOAT vector explicitly
+
+  const double b0 = static_cast<double>(b[0]);
+  const double b1 = static_cast<double>(b[1]);
+  const double b2 = static_cast<double>(b[2]);
+
+  c[0] = -a[1] * b0 - a[2] * b1 - a[3] * b2;
+  c[1] = a[0] * b0 + a[2] * b2 - a[3] * b1;
+  c[2] = a[0] * b1 + a[3] * b0 - a[1] * b2;
+  c[3] = a[0] * b2 + a[1] * b1 - a[2] * b0;
 }
 
 /* ----------------------------------------------------------------------
@@ -776,9 +782,9 @@ void MathExtraKokkos::quatvec(double *a, KK_FLOAT *b, double *c)
 KOKKOS_INLINE_FUNCTION
 void MathExtraKokkos::invquatvec(double *a, double *b, KK_FLOAT *c)
 {
-  c[0] = -a[1] * b[0] + a[0] * b[1] + a[3] * b[2] - a[2] * b[3];
-  c[1] = -a[2] * b[0] - a[3] * b[1] + a[0] * b[2] + a[1] * b[3];
-  c[2] = -a[3] * b[0] + a[2] * b[1] - a[1] * b[2] + a[0] * b[3];
+  c[0] = static_cast<KK_FLOAT>(-a[1] * b[0] + a[0] * b[1] + a[3] * b[2] - a[2] * b[3]);
+  c[1] = static_cast<KK_FLOAT>(-a[2] * b[0] - a[3] * b[1] + a[0] * b[2] + a[1] * b[3]);
+  c[2] = static_cast<KK_FLOAT>(-a[3] * b[0] + a[2] * b[1] - a[1] * b[2] + a[0] * b[3]);
 }
 
 /* ----------------------------------------------------------------------
@@ -813,10 +819,10 @@ void MathExtraKokkos::no_squish_rotate(int k, double *p, double *q, KK_FLOAT *in
   // obtain phi, cosines and sines
 
   phi = p[0]*kq[0] + p[1]*kq[1] + p[2]*kq[2] + p[3]*kq[3];
-  if (inertia[k-1] == 0.0) phi = 0.0;
-  else phi /= 4.0 * inertia[k-1];
-  c_phi = cos(dt * phi);
-  s_phi = sin(dt * phi);
+  if (inertia[k-1] == static_cast<KK_FLOAT>(0.0)) phi = 0.0;
+  else phi /= 4.0 * static_cast<double>(inertia[k-1]);
+  c_phi = cos(static_cast<double>(dt) * phi);
+  s_phi = sin(static_cast<double>(dt) * phi);
 
   // advance p and q
 
diff --git a/src/KOKKOS/math_special_kokkos.h b/src/KOKKOS/math_special_kokkos.h
index 2a51db4a867..fad2f9ea19d 100644
--- a/src/KOKKOS/math_special_kokkos.h
+++ b/src/KOKKOS/math_special_kokkos.h
@@ -284,6 +284,20 @@ namespace LAMMPS_NS::MathSpecialKokkos {
     return v1[0] * v2[0] + v1[1] * v2[1] + v1[2] * v2[2];
   }
 
+  /* ----------------------------------------------------------------------
+    ans = v1 cross v2
+  ------------------------------------------------------------------------- */
+
+  template<typename T>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  static void cross3(const T *v1, const T *v2, T *ans)
+  {
+    ans[0] = v1[1] * v2[2] - v1[2] * v2[1];
+    ans[1] = v1[2] * v2[0] - v1[0] * v2[2];
+    ans[2] = v1[0] * v2[1] - v1[1] * v2[0];
+  }
+
 } // namespace LAMMPS_NS::MathSpecialKokkos
 
 
diff --git a/src/KOKKOS/min_fire_kokkos.cpp b/src/KOKKOS/min_fire_kokkos.cpp
index 84f95aac1e0..763519f2fd8 100644
--- a/src/KOKKOS/min_fire_kokkos.cpp
+++ b/src/KOKKOS/min_fire_kokkos.cpp
@@ -50,6 +50,13 @@ void MinFireKokkos::init() {
   alpha = alpha0;
   last_negative = ntimestep_start = update->ntimestep;
   vdotf_negatif = 0;
+
+  // the per-type masses are written through the plain host array, so the
+  // device copy has to be brought up to date before the kernels below divide
+  // by it.  AtomKokkos::set_mass() claims the host write, but nothing syncs
+  // the device side; fix nve/kk and fix nh/kk do the same in their init().
+
+  atomKK->k_mass.sync_device();
 }
 
 void MinFireKokkos::setup_style() {
@@ -107,7 +114,12 @@ template <int INTEGRATOR, bool ABCFLAG>
 int MinFireKokkos::run_iterate(int maxiter) {
   double vdotf_local, vdotfall, vdotv_local, vdotvall, fdotf_local, fdotfall;
   KK_FLOAT scale1 = 0.0, scale2 = 0.0; // Initialize to zero
-  KK_FLOAT dtv;
+
+  // dtv receives an MPI_DOUBLE reduction below, so it has to be a double.  As
+  // a KK_FLOAT it is only four bytes wide in the mixed and single precision
+  // builds and MPI_Allreduce() writes eight bytes into it.
+
+  double dtv;
   alpha_final = 0.0;
   int flagv0 = 1;
 
@@ -120,9 +132,28 @@ int MinFireKokkos::run_iterate(int maxiter) {
   auto l_type = atomKK->k_type.view_device();
   int nlocal = atom->nlocal;
 
+  // energy_force() runs the communication, the neighbor build and the fixes.
+  // Any of those can leave the newest per-atom data on the host -- a fix
+  // without KOKKOS support writes there -- and can grow or reorder the arrays,
+  // so the data and the views both have to be taken again after every call.
+  // Without this the kernels below integrate a device copy that the host has
+  // since overtaken, and the modified() that follows finds both sides claimed.
+
+  auto refresh = [&]() {
+    atomKK->sync(Device, X_MASK | V_MASK | F_MASK | RMASS_MASK | TYPE_MASK);
+    l_x = atomKK->k_x.view_device();
+    l_v = atomKK->k_v.view_device();
+    l_f = atomKK->k_f.view_device();
+    l_rmass = atomKK->k_rmass.view_device();
+    l_mass = atomKK->k_mass.view_device();
+    l_type = atomKK->k_type.view_device();
+    nlocal = atom->nlocal;
+  };
+
   if constexpr (INTEGRATOR == LEAPFROG) {
     energy_force(0);
     neval++;
+    refresh();
     double dtf = -0.5 * dt * force->ftm2v;
     const KK_FLOAT dtf_kk = static_cast<KK_FLOAT>(dtf);
     Kokkos::parallel_for("min_fire/leapfrog_init", atom->nlocal, LAMMPS_LAMBDA(const int i) {
@@ -131,11 +162,14 @@ int MinFireKokkos::run_iterate(int maxiter) {
       l_v(i,1) = dtfm * static_cast<KK_FLOAT>(l_f(i,1));
       l_v(i,2) = dtfm * static_cast<KK_FLOAT>(l_f(i,2));
     });
+    atomKK->modified(Device, V_MASK);
   }
 
   for (int iter = 0; iter < maxiter; iter++) {
     if (timer->check_timeout(niter)) return TIMEOUT;
 
+    refresh();
+
     bigint ntimestep = ++update->ntimestep;
     niter++;
 
@@ -210,12 +244,14 @@ int MinFireKokkos::run_iterate(int maxiter) {
         }
         l_v(i,0) = l_v(i,1) = l_v(i,2) = 0.0;
       });
+      atomKK->modified(Device, X_MASK | V_MASK);
       flagv0 = 1;
     }
 
     if (!ABCFLAG && flagv0) {
       energy_force(0);
       neval++;
+      refresh();
       double dtf_init = dt * force->ftm2v;
       const KK_FLOAT dtf_init_kk = static_cast<KK_FLOAT>(dtf_init);
       Kokkos::parallel_for("min_fire/v_init", nlocal, LAMMPS_LAMBDA(const int i) {
@@ -224,6 +260,7 @@ int MinFireKokkos::run_iterate(int maxiter) {
         l_v(i,1) = dtfm * static_cast<KK_FLOAT>(l_f(i,1));
         l_v(i,2) = dtfm * static_cast<KK_FLOAT>(l_f(i,2));
       });
+      atomKK->modified(Device, V_MASK);
     }
 
     // cannot use "if constexpr" below because CUDA device lambdas
@@ -237,11 +274,11 @@ int MinFireKokkos::run_iterate(int maxiter) {
         KK_FLOAT vmax = Kokkos::fmax(Kokkos::fabs(l_v(i,0)), Kokkos::fmax(Kokkos::fabs(l_v(i,1)), Kokkos::fabs(l_v(i,2))));
         if (dtmin_local * static_cast<double>(vmax) > l_dmax) dtmin_local = l_dmax / static_cast<double>(vmax);
       }, Kokkos::Min<double>(dtvone));
-      dtvone = Kokkos::min(dtvone, dt);
+      dtvone = Kokkos::fmin(dtvone, dt);
     }
     MPI_Allreduce(&dtvone, &dtv, 1, MPI_DOUBLE, MPI_MIN, world);
     if (update->multireplica == 1) {
-      double dtv_tmp = static_cast<double>(dtv);
+      double dtv_tmp = dtv;
       MPI_Allreduce(&dtv_tmp, &dtv, 1, MPI_DOUBLE, MPI_MIN, universe->uworld);
     }
 
@@ -249,8 +286,10 @@ int MinFireKokkos::run_iterate(int maxiter) {
       Kokkos::parallel_for("min_fire/final_v_zero", nlocal, LAMMPS_LAMBDA(const int i) {
         l_v(i,0) = l_v(i,1) = l_v(i,2) = 0.0;
       });
+      atomKK->modified(Device, V_MASK);
     }
 
+    const KK_FLOAT dtv_kk = static_cast<KK_FLOAT>(dtv);
     KK_FLOAT dtf_final = dtv * static_cast<KK_FLOAT>(force->ftm2v);
     KK_FLOAT dtf_half = static_cast<KK_FLOAT>(0.5) * dtf_final;
     Kokkos::parallel_for("min_fire/integrate", nlocal, LAMMPS_LAMBDA(const int i) {
@@ -267,14 +306,14 @@ int MinFireKokkos::run_iterate(int maxiter) {
           l_v(i,2) = scale1 * l_v(i,2) + scale2 * static_cast<KK_FLOAT>(l_f(i,2));
           if (ABCFLAG) {
             // make sure that the displacement is not larger than dmax
-            if (Kokkos::fabs(l_v(i,0)*dtv) > l_dmax_kk) l_v(i,0) = l_dmax_kk/dtv * l_v(i,0)/Kokkos::fabs(l_v(i,0));
-            if (Kokkos::fabs(l_v(i,1)*dtv) > l_dmax_kk) l_v(i,1) = l_dmax_kk/dtv * l_v(i,1)/Kokkos::fabs(l_v(i,1));
-            if (Kokkos::fabs(l_v(i,2)*dtv) > l_dmax_kk) l_v(i,2) = l_dmax_kk/dtv * l_v(i,2)/Kokkos::fabs(l_v(i,2));
+            if (Kokkos::fabs(l_v(i,0)*dtv_kk) > l_dmax_kk) l_v(i,0) = l_dmax_kk/dtv_kk * l_v(i,0)/Kokkos::fabs(l_v(i,0));
+            if (Kokkos::fabs(l_v(i,1)*dtv_kk) > l_dmax_kk) l_v(i,1) = l_dmax_kk/dtv_kk * l_v(i,1)/Kokkos::fabs(l_v(i,1));
+            if (Kokkos::fabs(l_v(i,2)*dtv_kk) > l_dmax_kk) l_v(i,2) = l_dmax_kk/dtv_kk * l_v(i,2)/Kokkos::fabs(l_v(i,2));
           }
         }
-        l_x(i,0) += dtv * l_v(i,0);
-        l_x(i,1) += dtv * l_v(i,1);
-        l_x(i,2) += dtv * l_v(i,2);
+        l_x(i,0) += dtv_kk * l_v(i,0);
+        l_x(i,1) += dtv_kk * l_v(i,1);
+        l_x(i,2) += dtv_kk * l_v(i,2);
       } else if (INTEGRATOR == VERLET) {
         l_v(i,0) += dtfm_half * static_cast<KK_FLOAT>(l_f(i,0));
         l_v(i,1) += dtfm_half * static_cast<KK_FLOAT>(l_f(i,1));
@@ -285,14 +324,14 @@ int MinFireKokkos::run_iterate(int maxiter) {
           l_v(i,2) = scale1 * l_v(i,2) + scale2 * static_cast<KK_FLOAT>(l_f(i,2));
           if (ABCFLAG) {
             // make sure that the displacement is not larger than dmax
-            if (Kokkos::fabs(l_v(i,0)*dtv) > l_dmax_kk) l_v(i,0) = l_dmax_kk/dtv * l_v(i,0)/Kokkos::fabs(l_v(i,0));
-            if (Kokkos::fabs(l_v(i,1)*dtv) > l_dmax_kk) l_v(i,1) = l_dmax_kk/dtv * l_v(i,1)/Kokkos::fabs(l_v(i,1));
-            if (Kokkos::fabs(l_v(i,2)*dtv) > l_dmax_kk) l_v(i,2) = l_dmax_kk/dtv * l_v(i,2)/Kokkos::fabs(l_v(i,2));
+            if (Kokkos::fabs(l_v(i,0)*dtv_kk) > l_dmax_kk) l_v(i,0) = l_dmax_kk/dtv_kk * l_v(i,0)/Kokkos::fabs(l_v(i,0));
+            if (Kokkos::fabs(l_v(i,1)*dtv_kk) > l_dmax_kk) l_v(i,1) = l_dmax_kk/dtv_kk * l_v(i,1)/Kokkos::fabs(l_v(i,1));
+            if (Kokkos::fabs(l_v(i,2)*dtv_kk) > l_dmax_kk) l_v(i,2) = l_dmax_kk/dtv_kk * l_v(i,2)/Kokkos::fabs(l_v(i,2));
           }
         }
-        l_x(i,0) += dtv * l_v(i,0);
-        l_x(i,1) += dtv * l_v(i,1);
-        l_x(i,2) += dtv * l_v(i,2);
+        l_x(i,0) += dtv_kk * l_v(i,0);
+        l_x(i,1) += dtv_kk * l_v(i,1);
+        l_x(i,2) += dtv_kk * l_v(i,2);
       } else if (INTEGRATOR == EULEREXPLICIT) {
         if (vdotfall > 0.0) {
           l_v(i,0) = scale1 * l_v(i,0) + scale2 * static_cast<KK_FLOAT>(l_f(i,0));
@@ -300,14 +339,14 @@ int MinFireKokkos::run_iterate(int maxiter) {
           l_v(i,2) = scale1 * l_v(i,2) + scale2 * static_cast<KK_FLOAT>(l_f(i,2));
           if (ABCFLAG) {
             // make sure that the displacement is not larger than dmax
-            if (Kokkos::fabs(l_v(i,0)*dtv) > l_dmax_kk) l_v(i,0) = l_dmax_kk/dtv * l_v(i,0)/Kokkos::fabs(l_v(i,0));
-            if (Kokkos::fabs(l_v(i,1)*dtv) > l_dmax_kk) l_v(i,1) = l_dmax_kk/dtv * l_v(i,1)/Kokkos::fabs(l_v(i,1));
-            if (Kokkos::fabs(l_v(i,2)*dtv) > l_dmax_kk) l_v(i,2) = l_dmax_kk/dtv * l_v(i,2)/Kokkos::fabs(l_v(i,2));
+            if (Kokkos::fabs(l_v(i,0)*dtv_kk) > l_dmax_kk) l_v(i,0) = l_dmax_kk/dtv_kk * l_v(i,0)/Kokkos::fabs(l_v(i,0));
+            if (Kokkos::fabs(l_v(i,1)*dtv_kk) > l_dmax_kk) l_v(i,1) = l_dmax_kk/dtv_kk * l_v(i,1)/Kokkos::fabs(l_v(i,1));
+            if (Kokkos::fabs(l_v(i,2)*dtv_kk) > l_dmax_kk) l_v(i,2) = l_dmax_kk/dtv_kk * l_v(i,2)/Kokkos::fabs(l_v(i,2));
           }
         }
-        l_x(i,0) += dtv * l_v(i,0);
-        l_x(i,1) += dtv * l_v(i,1);
-        l_x(i,2) += dtv * l_v(i,2);
+        l_x(i,0) += dtv_kk * l_v(i,0);
+        l_x(i,1) += dtv_kk * l_v(i,1);
+        l_x(i,2) += dtv_kk * l_v(i,2);
         l_v(i,0) += dtfm * static_cast<KK_FLOAT>(l_f(i,0));
         l_v(i,1) += dtfm * static_cast<KK_FLOAT>(l_f(i,1));
         l_v(i,2) += dtfm * static_cast<KK_FLOAT>(l_f(i,2));
@@ -318,9 +357,9 @@ int MinFireKokkos::run_iterate(int maxiter) {
     eprevious = ecurrent;
     ecurrent = energy_force(0);
     neval++;
+    refresh();
 
     if constexpr (INTEGRATOR == VERLET) {
-      atomKK->sync(Device, V_MASK | F_MASK);
       Kokkos::parallel_for("min_fire/verlet_v_final", nlocal, LAMMPS_LAMBDA(const int i) {
         KK_FLOAT dtfm_half = dtf_half / (l_rmass.data() ? l_rmass(i) : l_mass(l_type(i)));
         l_v(i,0) += dtfm_half * static_cast<KK_FLOAT>(l_f(i,0));
@@ -368,7 +407,11 @@ int MinFireKokkos::run_iterate(int maxiter) {
       }
     }
 
+    // output for thermo, dump, restart files
+
     if (output->next == ntimestep) {
+      atomKK->sync(Host,ALL_MASK);
+
       timer->stamp();
       output->write(ntimestep);
       timer->stamp(Timer::OUTPUT);
diff --git a/src/KOKKOS/min_kokkos.cpp b/src/KOKKOS/min_kokkos.cpp
index 9f6d47caf6c..8c2da15b1f2 100644
--- a/src/KOKKOS/min_kokkos.cpp
+++ b/src/KOKKOS/min_kokkos.cpp
@@ -697,8 +697,9 @@ double MinKokkos::fnorm_max()
 
     if constexpr (F_LAYOUTRIGHT) {
       auto l_fvec = fvec;
-      Kokkos::parallel_reduce(nvec, LAMMPS_LAMBDA(int i, double& local_norm_max) {
-        double fdotf = static_cast<double>(l_fvec[i]*l_fvec[i]+l_fvec[i+1]*l_fvec[i+1]+l_fvec[i+2]*l_fvec[i+2]);
+      Kokkos::parallel_reduce(nvec/3, LAMMPS_LAMBDA(int i, double& local_norm_max) {
+        const int n = 3*i;
+        double fdotf = static_cast<double>(l_fvec[n]*l_fvec[n]+l_fvec[n+1]*l_fvec[n+1]+l_fvec[n+2]*l_fvec[n+2]);
         local_norm_max = MAX(fdotf,local_norm_max);
       },Kokkos::Max<double>(local_norm_max));
     } else {
diff --git a/src/KOKKOS/min_quickmin_kokkos.cpp b/src/KOKKOS/min_quickmin_kokkos.cpp
new file mode 100644
index 00000000000..43745e7c414
--- /dev/null
+++ b/src/KOKKOS/min_quickmin_kokkos.cpp
@@ -0,0 +1,275 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "min_quickmin_kokkos.h"
+
+#include "atom_kokkos.h"
+#include "atom_masks.h"
+#include "error.h"
+#include "force.h"
+#include "output.h"
+#include "timer.h"
+#include "universe.h"
+#include "update.h"
+
+#include <cmath>
+
+using namespace LAMMPS_NS;
+
+// EPS_ENERGY = minimum normalization for energy tolerance
+
+static constexpr double EPS_ENERGY = 1.0e-8;
+static constexpr int DELAYSTEP = 5;
+
+/* ---------------------------------------------------------------------- */
+
+MinQuickMinKokkos::MinQuickMinKokkos(LAMMPS *lmp) : MinKokkos(lmp)
+{
+  atomKK = (AtomKokkos *) atom;
+  kokkosable = 1;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void MinQuickMinKokkos::init()
+{
+  MinKokkos::init();
+
+  // the per-type masses are written through the plain host array and nothing
+  // else pushes them to the device in a minimization, so do it here (as in
+  // MinFireKokkos::init())
+
+  atomKK->k_mass.sync_device();
+
+  dt = update->dt;
+  last_negative = update->ntimestep;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void MinQuickMinKokkos::setup_style()
+{
+  atomKK->sync(Device,V_MASK);
+
+  auto l_v = atomKK->k_v.view_device();
+
+  Kokkos::parallel_for("min_quickmin/zero_v", atom->nlocal, LAMMPS_LAMBDA(const int i) {
+    l_v(i,0) = l_v(i,1) = l_v(i,2) = 0.0;
+  });
+
+  atomKK->modified(Device,V_MASK);
+}
+
+/* ----------------------------------------------------------------------
+   set current vector lengths and pointers
+   called after atoms have migrated
+------------------------------------------------------------------------- */
+
+void MinQuickMinKokkos::reset_vectors()
+{
+  // atomic dof
+
+  nvec = 3 * atom->nlocal;
+  if (nvec) {
+    auto d_x = atomKK->k_x.view_device();
+    auto d_f = atomKK->k_f.view_device();
+    xvec = DAT::t_kkfloat_1d(d_x.data(),nvec);
+    fvec = DAT::t_kkacc_1d(d_f.data(),nvec);
+  }
+}
+
+/* ----------------------------------------------------------------------
+   minimization via QuickMin damped dynamics
+------------------------------------------------------------------------- */
+
+int MinQuickMinKokkos::iterate(int maxiter)
+{
+  bigint ntimestep;
+  double vdotf,vdotfall,fdotf,fdotfall,scale;
+  double dtvone,dtv,dtf;
+
+  alpha_final = 0.0;
+
+  for (int iter = 0; iter < maxiter; iter++) {
+
+    if (timer->check_timeout(niter))
+      return TIMEOUT;
+
+    ntimestep = ++update->ntimestep;
+    niter++;
+
+    // re-acquire views and nlocal every iteration: energy_force() below can
+    // trigger a reneighbor, which migrates atoms and may reallocate the
+    // per-atom dual views
+
+    atomKK->sync(Device,X_MASK|V_MASK|F_MASK|RMASS_MASK|TYPE_MASK);
+
+    auto l_x = atomKK->k_x.view_device();
+    auto l_v = atomKK->k_v.view_device();
+    auto l_f = atomKK->k_f.view_device();
+    auto l_rmass = atomKK->k_rmass.view_device();
+    auto l_mass = atomKK->k_mass.view_device();
+    auto l_type = atomKK->k_type.view_device();
+    const int nlocal = atom->nlocal;
+
+    // zero velocity if anti-parallel to force
+    // else project velocity in direction of force
+
+    vdotf = 0.0;
+    Kokkos::parallel_reduce("min_quickmin/vdotf", nlocal, LAMMPS_LAMBDA(const int i, double &vdf) {
+      vdf += static_cast<double>(static_cast<KK_ACC_FLOAT>(l_v(i,0))*l_f(i,0) +
+                                 static_cast<KK_ACC_FLOAT>(l_v(i,1))*l_f(i,1) +
+                                 static_cast<KK_ACC_FLOAT>(l_v(i,2))*l_f(i,2));
+    },vdotf);
+    MPI_Allreduce(&vdotf,&vdotfall,1,MPI_DOUBLE,MPI_SUM,world);
+
+    // sum vdotf over replicas, if necessary
+    // this communicator would be invalid for multiprocess replicas
+
+    if (update->multireplica == 1) {
+      vdotf = vdotfall;
+      MPI_Allreduce(&vdotf,&vdotfall,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
+    }
+
+    if (vdotfall < 0.0) {
+      last_negative = ntimestep;
+
+      Kokkos::parallel_for("min_quickmin/zero_v", nlocal, LAMMPS_LAMBDA(const int i) {
+        l_v(i,0) = l_v(i,1) = l_v(i,2) = 0.0;
+      });
+
+    } else {
+      fdotf = 0.0;
+      Kokkos::parallel_reduce("min_quickmin/fdotf", nlocal, LAMMPS_LAMBDA(const int i, double &fdf) {
+        fdf += static_cast<double>(l_f(i,0)*l_f(i,0) + l_f(i,1)*l_f(i,1) + l_f(i,2)*l_f(i,2));
+      },fdotf);
+      MPI_Allreduce(&fdotf,&fdotfall,1,MPI_DOUBLE,MPI_SUM,world);
+
+      // sum fdotf over replicas, if necessary
+      // this communicator would be invalid for multiprocess replicas
+
+      if (update->multireplica == 1) {
+        fdotf = fdotfall;
+        MPI_Allreduce(&fdotf,&fdotfall,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
+      }
+
+      if (fdotfall == 0.0) scale = 0.0;
+      else scale = vdotfall/fdotfall;
+
+      const KK_FLOAT l_scale = static_cast<KK_FLOAT>(scale);
+
+      Kokkos::parallel_for("min_quickmin/project_v", nlocal, LAMMPS_LAMBDA(const int i) {
+        l_v(i,0) = l_scale * static_cast<KK_FLOAT>(l_f(i,0));
+        l_v(i,1) = l_scale * static_cast<KK_FLOAT>(l_f(i,1));
+        l_v(i,2) = l_scale * static_cast<KK_FLOAT>(l_f(i,2));
+      });
+    }
+
+    // limit timestep so no particle moves further than dmax
+
+    dtvone = dt;
+    const double l_dmax = dmax;
+
+    Kokkos::parallel_reduce("min_quickmin/dtv_limit", nlocal, LAMMPS_LAMBDA(const int i, double &dtv_local) {
+      const KK_FLOAT vmax = Kokkos::fmax(Kokkos::fabs(l_v(i,0)),
+                             Kokkos::fmax(Kokkos::fabs(l_v(i,1)),Kokkos::fabs(l_v(i,2))));
+      if (dtv_local * static_cast<double>(vmax) > l_dmax)
+        dtv_local = l_dmax / static_cast<double>(vmax);
+    },Kokkos::Min<double>(dtvone));
+    dtvone = MIN(dtvone,dt);
+
+    MPI_Allreduce(&dtvone,&dtv,1,MPI_DOUBLE,MPI_MIN,world);
+
+    // min dtv over replicas, if necessary
+    // this communicator would be invalid for multiprocess replicas
+
+    if (update->multireplica == 1) {
+      dtvone = dtv;
+      MPI_Allreduce(&dtvone,&dtv,1,MPI_DOUBLE,MPI_MIN,universe->uworld);
+    }
+
+    dtf = dtv * force->ftm2v;
+
+    // Euler integration step
+
+    const KK_FLOAT l_dtv = static_cast<KK_FLOAT>(dtv);
+    const KK_FLOAT l_dtf = static_cast<KK_FLOAT>(dtf);
+
+    Kokkos::parallel_for("min_quickmin/integrate", nlocal, LAMMPS_LAMBDA(const int i) {
+      const KK_FLOAT dtfm = l_dtf / (l_rmass.data() ? l_rmass(i) : l_mass(l_type(i)));
+      l_x(i,0) += l_dtv * l_v(i,0);
+      l_x(i,1) += l_dtv * l_v(i,1);
+      l_x(i,2) += l_dtv * l_v(i,2);
+      l_v(i,0) += dtfm * static_cast<KK_FLOAT>(l_f(i,0));
+      l_v(i,1) += dtfm * static_cast<KK_FLOAT>(l_f(i,1));
+      l_v(i,2) += dtfm * static_cast<KK_FLOAT>(l_f(i,2));
+    });
+
+    atomKK->modified(Device,X_MASK|V_MASK);
+
+    eprevious = ecurrent;
+    ecurrent = energy_force(0);
+    neval++;
+
+    // energy tolerance criterion
+    // only check after DELAYSTEP elapsed since velocities reset to 0
+    // sync across replicas if running multi-replica minimization
+
+    if (update->etol > 0.0 && ntimestep-last_negative > DELAYSTEP) {
+      const bool converged = (fabs(ecurrent-eprevious) <
+          update->etol * 0.5*(fabs(ecurrent) + fabs(eprevious) + EPS_ENERGY));
+      if (update->multireplica == 0) {
+        if (converged) return ETOL;
+      } else {
+        int flag = converged ? 0 : 1;
+        int flagall;
+        MPI_Allreduce(&flag,&flagall,1,MPI_INT,MPI_SUM,universe->uworld);
+        if (flagall == 0) return ETOL;
+      }
+    }
+
+    // force tolerance criterion
+    // sync across replicas if running multi-replica minimization
+
+    if (update->ftol > 0.0) {
+      double fdotf_norm = 0.0;
+      if (normstyle == MAX) fdotf_norm = fnorm_max();        // max force norm
+      else if (normstyle == INF) fdotf_norm = fnorm_inf();   // inf force norm
+      else if (normstyle == TWO) fdotf_norm = fnorm_sqr();   // Euclidean force 2-norm
+      else error->all(FLERR,"Illegal min_modify command");
+
+      const bool converged = (fdotf_norm < update->ftol*update->ftol);
+      if (update->multireplica == 0) {
+        if (converged) return FTOL;
+      } else {
+        int flag = converged ? 0 : 1;
+        int flagall;
+        MPI_Allreduce(&flag,&flagall,1,MPI_INT,MPI_SUM,universe->uworld);
+        if (flagall == 0) return FTOL;
+      }
+    }
+
+    // output for thermo, dump, restart files
+
+    if (output->next == ntimestep) {
+      atomKK->sync(Host,ALL_MASK);
+
+      timer->stamp();
+      output->write(ntimestep);
+      timer->stamp(Timer::OUTPUT);
+    }
+  }
+
+  return MAXITER;
+}
diff --git a/src/KOKKOS/min_quickmin_kokkos.h b/src/KOKKOS/min_quickmin_kokkos.h
new file mode 100644
index 00000000000..6d6fd5f866e
--- /dev/null
+++ b/src/KOKKOS/min_quickmin_kokkos.h
@@ -0,0 +1,47 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef MINIMIZE_CLASS
+// clang-format off
+MinimizeStyle(quickmin/kk,MinQuickMinKokkos);
+MinimizeStyle(quickmin/kk/device,MinQuickMinKokkos);
+MinimizeStyle(quickmin/kk/host,MinQuickMinKokkos);
+// clang-format on
+#else
+
+// clang-format off
+#ifndef LMP_MIN_QUICKMIN_KOKKOS_H
+#define LMP_MIN_QUICKMIN_KOKKOS_H
+
+#include "min_kokkos.h"
+
+namespace LAMMPS_NS {
+
+class MinQuickMinKokkos : public MinKokkos {
+ public:
+  MinQuickMinKokkos(class LAMMPS *);
+
+  void init() override;
+  void setup_style() override;
+  void reset_vectors() override;
+  int iterate(int) override;
+
+ private:
+  double dt;
+  bigint last_negative;
+};
+
+}
+
+#endif
+#endif
diff --git a/src/KOKKOS/min_sd_kokkos.cpp b/src/KOKKOS/min_sd_kokkos.cpp
new file mode 100644
index 00000000000..af4794c3d6a
--- /dev/null
+++ b/src/KOKKOS/min_sd_kokkos.cpp
@@ -0,0 +1,140 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "min_sd_kokkos.h"
+
+#include "atom_kokkos.h"
+#include "atom_masks.h"
+#include "error.h"
+#include "fix_minimize_kokkos.h"
+#include "output.h"
+#include "timer.h"
+#include "update.h"
+
+#include <cmath>
+
+using namespace LAMMPS_NS;
+
+// EPS_ENERGY = minimum normalization for energy tolerance
+
+static constexpr double EPS_ENERGY = 1.0e-8;
+
+/* ---------------------------------------------------------------------- */
+
+MinSDKokkos::MinSDKokkos(LAMMPS *lmp) : MinLineSearchKokkos(lmp)
+{
+  atomKK = (AtomKokkos *) atom;
+  kokkosable = 1;
+}
+
+/* ----------------------------------------------------------------------
+   set the search direction h to the downhill gradient f = -Grad(x)
+------------------------------------------------------------------------- */
+
+void MinSDKokkos::set_search_direction()
+{
+  // local variables for lambda capture
+
+  auto l_h = h;
+
+  if constexpr (F_LAYOUTRIGHT) {
+    auto l_fvec = fvec;
+    Kokkos::parallel_for(nvec, LAMMPS_LAMBDA(const int& i) {
+      l_h[i] = static_cast<KK_FLOAT>(l_fvec[i]);
+    });
+  } else {
+    auto l_f = atomKK->k_f.view_device();
+    Kokkos::parallel_for(atom->nlocal, LAMMPS_LAMBDA(const int& i) {
+      const int j = i*3;
+      l_h[j] = static_cast<KK_FLOAT>(l_f(i,0));
+      l_h[j+1] = static_cast<KK_FLOAT>(l_f(i,1));
+      l_h[j+2] = static_cast<KK_FLOAT>(l_f(i,2));
+    });
+  }
+
+  if (nextra_global)
+    for (int i = 0; i < nextra_global; i++) hextra[i] = fextra[i];
+}
+
+/* ----------------------------------------------------------------------
+   minimization via steepest descent
+------------------------------------------------------------------------- */
+
+int MinSDKokkos::iterate(int maxiter)
+{
+  int fail,ntimestep;
+  double fdotf;
+
+  fix_minimize_kk->k_vectors.sync_device();
+  fix_minimize_kk->k_vectors.modify_device();
+
+  atomKK->sync(Device,F_MASK);
+
+  // initialize working vectors
+
+  set_search_direction();
+
+  for (int iter = 0; iter < maxiter; iter++) {
+
+    if (timer->check_timeout(niter))
+      return TIMEOUT;
+
+    ntimestep = ++update->ntimestep;
+    niter++;
+
+    // line minimization along h from current position x
+    // h = downhill gradient direction
+
+    eprevious = ecurrent;
+    fail = (this->*linemin)(ecurrent,alpha_final);
+    if (fail) return fail;
+
+    // function evaluation criterion
+
+    if (neval >= update->max_eval) return MAXEVAL;
+
+    // energy tolerance criterion
+
+    if (fabs(ecurrent-eprevious) <
+        update->etol * 0.5*(fabs(ecurrent) + fabs(eprevious) + EPS_ENERGY))
+      return ETOL;
+
+    // force tolerance criterion
+
+    fdotf = 0.0;
+    if (update->ftol > 0.0) {
+      if (normstyle == MAX) fdotf = fnorm_max();        // max force norm
+      else if (normstyle == INF) fdotf = fnorm_inf();   // infinite force norm
+      else if (normstyle == TWO) fdotf = fnorm_sqr();   // Euclidean force 2-norm
+      else error->all(FLERR,"Illegal min_modify command");
+      if (fdotf < update->ftol*update->ftol) return FTOL;
+    }
+
+    // set new search direction h to f = -Grad(x)
+
+    set_search_direction();
+
+    // output for thermo, dump, restart files
+
+    if (output->next == ntimestep) {
+      atomKK->sync(Host,ALL_MASK);
+
+      timer->stamp();
+      output->write(ntimestep);
+      timer->stamp(Timer::OUTPUT);
+    }
+  }
+
+  return MAXITER;
+}
diff --git a/src/KOKKOS/min_sd_kokkos.h b/src/KOKKOS/min_sd_kokkos.h
new file mode 100644
index 00000000000..1f167d4de42
--- /dev/null
+++ b/src/KOKKOS/min_sd_kokkos.h
@@ -0,0 +1,44 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef MINIMIZE_CLASS
+// clang-format off
+MinimizeStyle(sd/kk,MinSDKokkos);
+MinimizeStyle(sd/kk/device,MinSDKokkos);
+MinimizeStyle(sd/kk/host,MinSDKokkos);
+// clang-format on
+#else
+
+// clang-format off
+#ifndef LMP_MIN_SD_KOKKOS_H
+#define LMP_MIN_SD_KOKKOS_H
+
+#include "min_linesearch_kokkos.h"
+
+namespace LAMMPS_NS {
+
+class MinSDKokkos : public MinLineSearchKokkos {
+ public:
+  MinSDKokkos(class LAMMPS *);
+  int iterate(int) override;
+
+  // public rather than private: nvcc refuses an extended __host__ __device__
+  // lambda in a member function with private or protected access
+
+  void set_search_direction();
+};
+
+}
+
+#endif
+#endif
diff --git a/src/KOKKOS/mliap_so3_kokkos.cpp b/src/KOKKOS/mliap_so3_kokkos.cpp
index 8c5eb4f141e..1da92ad65b5 100644
--- a/src/KOKKOS/mliap_so3_kokkos.cpp
+++ b/src/KOKKOS/mliap_so3_kokkos.cpp
@@ -59,6 +59,7 @@ MLIAP_SO3Kokkos<DeviceType>::MLIAP_SO3Kokkos(LAMMPS *lmp, double vrcut, int vlma
 template <class DeviceType>
 MLIAP_SO3Kokkos<DeviceType>::~MLIAP_SO3Kokkos()
 {
+  if (copymode) return;
   t_numneighs = int_1d();
   t_jelems = int_1d();
   t_wjelem = float_1d();
@@ -711,12 +712,16 @@ void MLIAP_SO3Kokkos<DeviceType>::spectrum(int nlocal, DAT::tdual_int_1d numneig
 
   {
     Kokkos::RangePolicy<DeviceType,MLIAPSO3GetSBESArrayTag> range(0,nlocal);
+    copymode = 1;
     Kokkos::parallel_for(range, *this);
+    copymode = 0;
   }
 
   {
     Kokkos::RangePolicy<DeviceType,MLIAPSO3GetRipArrayTag> range(0,nlocal);
+    copymode = 1;
     Kokkos::parallel_for(range, *this);
+    copymode = 0;
   }
 
   Kokkos::deep_copy(m_plist_r,0.);
@@ -726,7 +731,9 @@ void MLIAP_SO3Kokkos<DeviceType>::spectrum(int nlocal, DAT::tdual_int_1d numneig
     Kokkos::deep_copy(m_clisttot_i, 0);
     {
       Kokkos::RangePolicy<DeviceType,MLIAPSO3SpectrumTag> range(start,end);
-      Kokkos::parallel_for(range, *this);
+      copymode = 1;
+    Kokkos::parallel_for(range, *this);
+    copymode = 0;
     }
   }
 }
@@ -836,12 +843,16 @@ void MLIAP_SO3Kokkos<DeviceType>::spectrum_dxdr(int nlocal, DAT::tdual_int_1d nu
 
   {
     Kokkos::RangePolicy<DeviceType,MLIAPSO3GetSBESArrayTag> range(0,nlocal);
+    copymode = 1;
     Kokkos::parallel_for(range, *this);
+    copymode = 0;
   }
 
   {
     Kokkos::RangePolicy<DeviceType,MLIAPSO3GetRipArrayTag> range(0,nlocal);
+    copymode = 1;
     Kokkos::parallel_for(range, *this);
+    copymode = 0;
   }
 
   Kokkos::deep_copy(k_dplist_r, 0.0);
@@ -851,7 +862,9 @@ void MLIAP_SO3Kokkos<DeviceType>::spectrum_dxdr(int nlocal, DAT::tdual_int_1d nu
     Kokkos::deep_copy(m_clisttot_i, 0);
     {
       Kokkos::RangePolicy<DeviceType,MLIAPSO3SpectrumDXDRTag> range(start,end);
-      Kokkos::parallel_for(range, *this);
+      copymode = 1;
+    Kokkos::parallel_for(range, *this);
+    copymode = 0;
     }
   }
 }
diff --git a/src/KOKKOS/mliap_so3_kokkos.h b/src/KOKKOS/mliap_so3_kokkos.h
index 297c1599899..e60af1339bc 100644
--- a/src/KOKKOS/mliap_so3_kokkos.h
+++ b/src/KOKKOS/mliap_so3_kokkos.h
@@ -28,6 +28,7 @@ template <class DeviceType> class MLIAP_SO3Kokkos : protected Pointers {
   MLIAP_SO3Kokkos(LAMMPS *, double vrcut, int vlmax, int vnmax, double valpha);
   MLIAP_SO3Kokkos(LAMMPS *_lmp) : Pointers(_lmp){};
   ~MLIAP_SO3Kokkos() override;
+  int copymode = 0;    // 1 while a copy of this object lives in a device functor
 
   void init();
   double memory_usage();
diff --git a/src/KOKKOS/modify_kokkos.cpp b/src/KOKKOS/modify_kokkos.cpp
index 26ee88ff513..4ff0fc1b48a 100644
--- a/src/KOKKOS/modify_kokkos.cpp
+++ b/src/KOKKOS/modify_kokkos.cpp
@@ -53,7 +53,18 @@ void ModifyKokkos::setup(int vflag)
     }
   }
 
-  for (int i = 0; i < ncompute; i++) compute[i]->setup();
+  // the computes get the same treatment as the fixes above: several of them
+  // read the per-atom arrays in setup(), through the plain pointers when they
+  // have no KOKKOS version, and were reaching them without a transfer
+
+  for (int i = 0; i < ncompute; i++) {
+    atomKK->sync(compute[i]->execution_space,compute[i]->datamask_read);
+    int prev_auto_sync = lmp->kokkos->auto_sync;
+    if (!compute[i]->kokkosable) lmp->kokkos->auto_sync = 1;
+    compute[i]->setup();
+    lmp->kokkos->auto_sync = prev_auto_sync;
+    atomKK->modified(compute[i]->execution_space,compute[i]->datamask_modify);
+  }
 
   if (update->whichflag == 1)
     for (int i = 0; i < nfix; i++) {
@@ -451,6 +462,8 @@ double ModifyKokkos::energy_couple()
 {
   double energy = 0.0;
   for (int i = 0; i < n_energy_couple; i++) {
+    atomKK->sync(fix[list_energy_couple[i]]->execution_space,
+                 fix[list_energy_couple[i]]->datamask_read);
     int prev_auto_sync = lmp->kokkos->auto_sync;
     if (!fix[list_energy_couple[i]]->kokkosable) lmp->kokkos->auto_sync = 1;
     energy += fix[list_energy_couple[i]]->compute_scalar();
@@ -471,6 +484,8 @@ double ModifyKokkos::energy_global()
 {
   double energy = 0.0;
   for (int i = 0; i < n_energy_global; i++) {
+    atomKK->sync(fix[list_energy_global[i]]->execution_space,
+                 fix[list_energy_global[i]]->datamask_read);
     int prev_auto_sync = lmp->kokkos->auto_sync;
     if (!fix[list_energy_global[i]]->kokkosable) lmp->kokkos->auto_sync = 1;
     energy += fix[list_energy_global[i]]->compute_scalar();
diff --git a/src/KOKKOS/nbin_kokkos.cpp b/src/KOKKOS/nbin_kokkos.cpp
index 694f4334382..ee3192e4110 100644
--- a/src/KOKKOS/nbin_kokkos.cpp
+++ b/src/KOKKOS/nbin_kokkos.cpp
@@ -86,6 +86,12 @@ void NBinKokkos<DeviceType>::bin_atoms()
 {
   last_bin = update->ntimestep;
 
+  // an include group restricts which atoms go into the bins, see below
+
+  includegroup_bitmask = includegroup ? group->bitmask[includegroup] : 0;
+  includegroup_nfirst = atom->nfirst;
+  includegroup_nlocal = atom->nlocal;
+
   k_bins.template sync<DeviceType>();
   k_bincount.template sync<DeviceType>();
   k_atom2bin.template sync<DeviceType>();
@@ -100,29 +106,52 @@ void NBinKokkos<DeviceType>::bin_atoms()
     f_zero.ptr = (void*) k_bincount.view<DeviceType>().data();
     Kokkos::parallel_for(mbins, f_zero);
 
-    // with "neigh_modify include" only atoms of that group are binned,
-    // so the group mask of the ghost atoms is needed as well
-
-    nowned_ = atom->nlocal;
-    nfirst_ = includegroup ? atom->nfirst : atom->nlocal;
-    bitmask_ = includegroup ? group->bitmask[includegroup] : 0;
-
-    atomKK->sync(ExecutionSpaceFromDevice<DeviceType>::space,
-                 includegroup ? (X_MASK | MASK_MASK) : X_MASK);
+    atomKK->sync(ExecutionSpaceFromDevice<DeviceType>::space,X_MASK);
     x = atomKK->k_x.view<DeviceType>();
-    mask = atomKK->k_mask.view<DeviceType>();
+
+    if (includegroup_bitmask) {
+      atomKK->sync(ExecutionSpaceFromDevice<DeviceType>::space,MASK_MASK);
+      mask = atomKK->k_mask.view<DeviceType>();
+    }
 
     bboxlo_[0] = bboxlo[0]; bboxlo_[1] = bboxlo[1]; bboxlo_[2] = bboxlo[2];
     bboxhi_[0] = bboxhi[0]; bboxhi_[1] = bboxhi[1]; bboxhi_[2] = bboxhi[2];
 
+    copymode = 1;
     NPairKokkosBinAtomsFunctor<DeviceType> f(*this);
 
     Kokkos::parallel_for(atom->nlocal+atom->nghost, f);
+    copymode = 0;
 
     Kokkos::deep_copy(h_resize, d_resize);
     if (h_resize()) {
 
-      atoms_per_bin += 16;
+      // A bin overflowed its capacity.  bincount now holds the true
+      // occupancy of every bin, because the atomic increment in
+      // binatomsItem() runs for every binned atom whether or not the bin
+      // was already full.  Size atoms_per_bin from the actual maximum
+      // occupancy in a single step instead of growing by a fixed increment
+      // and re-binning all atoms once per increment.  The latter costs
+      // O(max bin occupancy) reallocations and re-bins and dominates
+      // neighbor setup for skewed distributions, e.g. the large cutoff bins
+      // used by the KOKKOS package on GPUs.
+
+      auto d_bincount = k_bincount.view<DeviceType>();
+      int max_bincount = 0;
+      Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType>(0,mbins),
+        LAMMPS_LAMBDA(const int i, int &max_val) {
+          max_val = MAX(max_val,d_bincount[i]);
+        },Kokkos::Max<int>(max_bincount));
+
+      // grow to the true maximum occupancy plus ~10% headroom (at least 16)
+      // so small density fluctuations on later steps do not immediately
+      // force another regrow.  Reaching this branch means a bin overflowed,
+      // so max_bincount > atoms_per_bin and the new capacity strictly
+      // exceeds both the old one and the true occupancy: the next pass
+      // cannot overflow, bounding the loop at one more re-bin.
+
+      atoms_per_bin = max_bincount + MAX(16,max_bincount/10);
+
       k_bins = DAT::tdual_int_2d("Neighbor::bins", mbins, atoms_per_bin);
       bins = k_bins.view<DeviceType>();
       c_bins = bins;
@@ -141,15 +170,6 @@ template<class DeviceType>
 KOKKOS_INLINE_FUNCTION
 void NBinKokkos<DeviceType>::binatomsItem(const int &i) const
 {
-  // with "neigh_modify include" skip atoms that are not in the include group
-  // the owned atoms of that group come first, ghosts must be tested one by one
-
-  if (bitmask_) {
-    if (i < nowned_) {
-      if (i >= nfirst_) return;
-    } else if (!(mask(i) & bitmask_)) return;
-  }
-
   // a non-numeric coordinate would produce a bogus bin index and the atomic
   // update below would write out of bounds, so stop right here
 
@@ -167,6 +187,19 @@ void NBinKokkos<DeviceType>::binatomsItem(const int &i) const
     Kokkos::abort("Atom outside of neighbor bin range - simulation unstable");
 
   atom2bin(i) = ibin;
+
+  // with an include group only the atoms the group's pairs are built from
+  // belong in the bins: the owned atoms of the group, which sorting has put
+  // first, and the ghosts that are in the group.  Binning the rest would put
+  // them in the neighbor lists of the group's atoms, which is what the plain
+  // NBinStandard::bin_atoms() leaves out.
+
+  if (includegroup_bitmask) {
+    if (i < includegroup_nlocal) {
+      if (i >= includegroup_nfirst) return;
+    } else if (!(mask(i) & includegroup_bitmask)) return;
+  }
+
   const int ac = Kokkos::atomic_fetch_add(&bincount[ibin], (int)1);
   if (ac < (int)bins.extent(1)) {
     bins(ibin, ac) = i;
diff --git a/src/KOKKOS/nbin_kokkos.h b/src/KOKKOS/nbin_kokkos.h
index 65407876ed4..6c63ef68499 100644
--- a/src/KOKKOS/nbin_kokkos.h
+++ b/src/KOKKOS/nbin_kokkos.h
@@ -55,7 +55,11 @@ class NBinKokkos : public NBinStandard {
   typename AT::t_int_scalar d_resize;
   HAT::t_int_scalar h_resize;
   typename AT::t_kkfloat_1d_3_lr_randomread x;
-  typename AT::t_int_1d_randomread mask;
+  typename AT::t_int_1d mask;
+
+  int includegroup_bitmask;   // bit of the include group, 0 if there is none
+  int includegroup_nfirst;    // # of owned atoms in the include group
+  int includegroup_nlocal;    // # of owned atoms
 
 // NOLINTNEXTLINE
   KOKKOS_INLINE_FUNCTION
@@ -133,9 +137,6 @@ class NBinKokkos : public NBinStandard {
 
  private:
   double bboxlo_[3],bboxhi_[3];
-  int nowned_;     // # of owned atoms
-  int nfirst_;     // # of owned atoms in the include group, they come first
-  int bitmask_;    // bitmask of the include group, 0 if there is none
 };
 
 template<class DeviceType>
diff --git a/src/KOKKOS/nbin_ssa_kokkos.cpp b/src/KOKKOS/nbin_ssa_kokkos.cpp
index 455aee8baa5..1679ef8965e 100644
--- a/src/KOKKOS/nbin_ssa_kokkos.cpp
+++ b/src/KOKKOS/nbin_ssa_kokkos.cpp
@@ -106,17 +106,24 @@ void NBinSSAKokkos<DeviceType>::bin_atoms()
   int nghost = atom->nghost;
   int nall = nlocal + nghost;
 
-  // with "neigh_modify include" only atoms of that group are binned
-  // the owned atoms of that group come first, ghosts must be tested one by one
+  // an include group leaves out the atoms its pairs are not built from: the
+  // owned atoms of the group are the first nfirst, and of the ghosts only
+  // those in the group are binned.  This is what NBinSSA::bin_atoms() does,
+  // and without it the atoms outside the group turn up in the lists of the
+  // atoms inside it.  The ghosts still start at the number of owned atoms.
 
   const int nowned = nlocal;
+  const int group_bitmask = includegroup ? group->bitmask[includegroup] : 0;
   if (includegroup) nlocal = atom->nfirst;
-  bitmask_ = includegroup ? group->bitmask[includegroup] : 0;
 
-  atomKK->sync(ExecutionSpaceFromDevice<DeviceType>::space,
-               includegroup ? (X_MASK | MASK_MASK) : X_MASK);
+  typename AT::t_int_1d mask_;
+  if (includegroup) {
+    atomKK->sync(ExecutionSpaceFromDevice<DeviceType>::space,MASK_MASK);
+    mask_ = atomKK->k_mask.view<DeviceType>();
+  }
+
+  atomKK->sync(ExecutionSpaceFromDevice<DeviceType>::space,X_MASK);
   x = atomKK->k_x.view<DeviceType>();
-  mask = atomKK->k_mask.view<DeviceType>();
 
   sublo_[0] = domain->sublo[0];
   sublo_[1] = domain->sublo[1];
@@ -134,10 +141,11 @@ void NBinSSAKokkos<DeviceType>::bin_atoms()
   // find each local atom's binID
   {
     atoms_per_bin = 0;
+    copymode = 1;
     NPairSSAKokkosBinIDAtomsFunctor<DeviceType> f(*this);
     Kokkos::parallel_reduce(nlocal, f, atoms_per_bin);
+    copymode = 0;
   }
-
   Kokkos::deep_copy(h_lbinxlo, d_lbinxlo);
   Kokkos::deep_copy(h_lbinylo, d_lbinylo);
   Kokkos::deep_copy(h_lbinzlo, d_lbinzlo);
@@ -151,8 +159,10 @@ void NBinSSAKokkos<DeviceType>::bin_atoms()
     k_gbincount.modify_host();
     k_gbincount.sync<DeviceType>();
     ghosts_per_gbin = 0;
+    copymode = 1;
     NPairSSAKokkosBinIDGhostsFunctor<DeviceType> f(*this);
     Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType>(nowned,nall), f, ghosts_per_gbin);
+    copymode = 0;
   }
 
   // actually bin the ghost atoms
@@ -171,6 +181,7 @@ void NBinSSAKokkos<DeviceType>::bin_atoms()
 
     Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType>(nowned,nall),
      LAMMPS_LAMBDA (const int i) {
+      if (group_bitmask && !(mask_(i) & group_bitmask)) return;
       const int iAIR = binID_(i);
       if (iAIR > 0) { // include only ghost atoms in an AIR
         const int ac = Kokkos::atomic_fetch_add(&gbincount_[iAIR], (int)1);
@@ -198,8 +209,10 @@ void NBinSSAKokkos<DeviceType>::bin_atoms()
     auto bincount_ = bincount;
     auto bins_ = bins;
 
+    copymode = 1;
     NPairSSAKokkosBinAtomsFunctor<DeviceType> f(*this);
     Kokkos::parallel_for(nlocal, f);
+    copymode = 0;
 
     Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType>(0,mbins),
      LAMMPS_LAMBDA (const int i) {
@@ -272,13 +285,6 @@ template<class DeviceType>
 KOKKOS_INLINE_FUNCTION
 void NBinSSAKokkos<DeviceType>::binIDGhostsItem(const int &i, int &update) const
 {
-  // with "neigh_modify include" skip ghosts that are not in the include group
-
-  if (bitmask_ && !(mask(i) & bitmask_)) {
-    binID(i) = -1;
-    return;
-  }
-
   const int iAIR = coord2ssaAIR(static_cast<double>(x(i, 0)), static_cast<double>(x(i, 1)), static_cast<double>(x(i, 2)));
   binID(i) = iAIR;
   if (iAIR > 0) { // include only ghost atoms in an AIR
diff --git a/src/KOKKOS/nbin_ssa_kokkos.h b/src/KOKKOS/nbin_ssa_kokkos.h
index 65e07ba1597..fed42c52be7 100644
--- a/src/KOKKOS/nbin_ssa_kokkos.h
+++ b/src/KOKKOS/nbin_ssa_kokkos.h
@@ -64,7 +64,6 @@ class NBinSSAKokkos : public NBinStandard {
   typename AT::t_int_scalar d_resize;
   HAT::t_int_scalar h_resize;
   typename AT::t_kkfloat_1d_3_lr_randomread x;
-  typename AT::t_int_1d_randomread mask;
 
   // Bounds of the local atoms in the bins array
   typename AT::t_int_scalar d_lbinxlo;  // lowest local bin x-dim coordinate
@@ -173,7 +172,6 @@ class NBinSSAKokkos : public NBinStandard {
  private:
   double bboxlo_[3],bboxhi_[3];
   double sublo_[3], subhi_[3];
-  int bitmask_;    // bitmask of the include group, 0 if there is none
 };
 
 template<class DeviceType>
diff --git a/src/KOKKOS/neigh_bond_kokkos.cpp b/src/KOKKOS/neigh_bond_kokkos.cpp
index b1205895eae..f083afdcb56 100644
--- a/src/KOKKOS/neigh_bond_kokkos.cpp
+++ b/src/KOKKOS/neigh_bond_kokkos.cpp
@@ -66,6 +66,8 @@ NeighBondKokkos<DeviceType>::NeighBondKokkos(LAMMPS *lmp) : Pointers(lmp)
   maxangle = 0;
   maxdihedral = 0;
   maximproper = 0;
+
+  copymode = 0;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -73,6 +75,12 @@ NeighBondKokkos<DeviceType>::NeighBondKokkos(LAMMPS *lmp) : Pointers(lmp)
 template<class DeviceType>
 NeighBondKokkos<DeviceType>::~NeighBondKokkos()
 {
+  // Kokkos hands the loop bodies below a copy of this class as the functor and
+  // destroys that copy when the loop is done.  The topology lists belong to
+  // Neighbor, not to the copy, so only the original may release them.
+
+  if (copymode) return;
+
   memoryKK->destroy_kokkos(k_bondlist,neighbor->bondlist);
   memoryKK->destroy_kokkos(k_anglelist,neighbor->anglelist);
   memoryKK->destroy_kokkos(k_dihedrallist,neighbor->dihedrallist);
@@ -124,6 +132,12 @@ void NeighBondKokkos<DeviceType>::init_topology_kk() {
   int i,m;
   int bond_off = 0;
   int angle_off = 0;
+  // keep this list the same as the one in Neighbor::init_topology(): a fix
+  // that turns bonds off by making their type negative has to be named here,
+  // because it does so after this decision is taken and the scan below cannot
+  // see it yet.  Without the name the all variant is chosen, and that one
+  // copies the type into the list without looking at its sign.
+
   for (const auto &ifix : modify->get_fix_list())
     if (utils::strmatch(ifix->style,"^shake") || utils::strmatch(ifix->style,"^rattle") ||
         utils::strmatch(ifix->style,"^ilves"))
@@ -241,6 +255,11 @@ template<class DeviceType>
 void NeighBondKokkos<DeviceType>::bond_all()
 {
   atomKK->sync(execution_space, BOND_MASK);
+  // the loop below rebuilds the whole list from the atom topology, so retire any
+  // outstanding claim first: a host style that edits the list in place (bond
+  // quartic breaks bonds there) leaves one behind, and the claim taken at the
+  // end of this function would then collide with it
+  k_bondlist.clear_sync_state();
   v_bondlist = k_bondlist.view<DeviceType>();
   num_bond = atomKK->k_num_bond.view<DeviceType>();
   bond_atom = atomKK->k_bond_atom.view<DeviceType>();
@@ -256,7 +275,9 @@ void NeighBondKokkos<DeviceType>::bond_all()
 
     Kokkos::deep_copy(d_scalars,0);
 
+    copymode = 1;
     Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagNeighBondBondAll>(0,nlocal),*this,nmissing);
+    copymode = 0;
 
     Kokkos::deep_copy(h_scalars,d_scalars);
 
@@ -322,6 +343,11 @@ template<class DeviceType>
 void NeighBondKokkos<DeviceType>::bond_partial()
 {
   atomKK->sync(execution_space, BOND_MASK);
+  // the loop below rebuilds the whole list from the atom topology, so retire any
+  // outstanding claim first: a host style that edits the list in place (bond
+  // quartic breaks bonds there) leaves one behind, and the claim taken at the
+  // end of this function would then collide with it
+  k_bondlist.clear_sync_state();
   v_bondlist = k_bondlist.view<DeviceType>();
   num_bond = atomKK->k_num_bond.view<DeviceType>();
   bond_atom = atomKK->k_bond_atom.view<DeviceType>();
@@ -337,7 +363,9 @@ void NeighBondKokkos<DeviceType>::bond_partial()
 
     Kokkos::deep_copy(d_scalars,0);
 
+    copymode = 1;
     Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagNeighBondBondPartial>(0,nlocal),*this,nmissing);
+    copymode = 0;
 
     Kokkos::deep_copy(h_scalars,d_scalars);
 
@@ -399,7 +427,9 @@ void NeighBondKokkos<DeviceType>::bond_check()
   atomKK->sync(execution_space, X_MASK);
   k_bondlist.sync<DeviceType>();
 
+  copymode = 1;
   Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagNeighBondBondCheck>(0,neighbor->nbondlist),*this,flag);
+  copymode = 0;
 
   int flag_all;
   MPI_Allreduce(&flag,&flag_all,1,MPI_INT,MPI_SUM,world);
@@ -427,6 +457,11 @@ template<class DeviceType>
 void NeighBondKokkos<DeviceType>::angle_all()
 {
   atomKK->sync(execution_space, ANGLE_MASK);
+  // the loop below rebuilds the whole list from the atom topology, so retire any
+  // outstanding claim first: a host style that edits the list in place (bond
+  // quartic breaks bonds there) leaves one behind, and the claim taken at the
+  // end of this function would then collide with it
+  k_anglelist.clear_sync_state();
   v_anglelist = k_anglelist.view<DeviceType>();
   num_angle = atomKK->k_num_angle.view<DeviceType>();
   angle_atom1 = atomKK->k_angle_atom1.view<DeviceType>();
@@ -444,7 +479,9 @@ void NeighBondKokkos<DeviceType>::angle_all()
 
     Kokkos::deep_copy(d_scalars,0);
 
+    copymode = 1;
     Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagNeighBondAngleAll>(0,nlocal),*this,nmissing);
+    copymode = 0;
 
     Kokkos::deep_copy(h_scalars,d_scalars);
 
@@ -514,6 +551,11 @@ template<class DeviceType>
 void NeighBondKokkos<DeviceType>::angle_partial()
 {
   atomKK->sync(execution_space, ANGLE_MASK);
+  // the loop below rebuilds the whole list from the atom topology, so retire any
+  // outstanding claim first: a host style that edits the list in place (bond
+  // quartic breaks bonds there) leaves one behind, and the claim taken at the
+  // end of this function would then collide with it
+  k_anglelist.clear_sync_state();
   v_anglelist = k_anglelist.view<DeviceType>();
   num_angle = atomKK->k_num_angle.view<DeviceType>();
   angle_atom1 = atomKK->k_angle_atom1.view<DeviceType>();
@@ -531,7 +573,9 @@ void NeighBondKokkos<DeviceType>::angle_partial()
 
     Kokkos::deep_copy(d_scalars,0);
 
+    copymode = 1;
     Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagNeighBondAnglePartial>(0,nlocal),*this,nmissing);
+    copymode = 0;
 
     Kokkos::deep_copy(h_scalars,d_scalars);
 
@@ -601,7 +645,9 @@ void NeighBondKokkos<DeviceType>::angle_check()
   atomKK->sync(execution_space, X_MASK);
   k_anglelist.sync<DeviceType>();
 
+  copymode = 1;
   Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagNeighBondAngleCheck>(0,neighbor->nanglelist),*this,flag);
+  copymode = 0;
 
   int flag_all;
   MPI_Allreduce(&flag,&flag_all,1,MPI_INT,MPI_SUM,world);
@@ -640,6 +686,11 @@ template<class DeviceType>
 void NeighBondKokkos<DeviceType>::dihedral_all()
 {
   atomKK->sync(execution_space, DIHEDRAL_MASK);
+  // the loop below rebuilds the whole list from the atom topology, so retire any
+  // outstanding claim first: a host style that edits the list in place (bond
+  // quartic breaks bonds there) leaves one behind, and the claim taken at the
+  // end of this function would then collide with it
+  k_dihedrallist.clear_sync_state();
   v_dihedrallist = k_dihedrallist.view<DeviceType>();
   num_dihedral = atomKK->k_num_dihedral.view<DeviceType>();
   dihedral_atom1 = atomKK->k_dihedral_atom1.view<DeviceType>();
@@ -658,7 +709,9 @@ void NeighBondKokkos<DeviceType>::dihedral_all()
 
     Kokkos::deep_copy(d_scalars,0);
 
+    copymode = 1;
     Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagNeighBondDihedralAll>(0,nlocal),*this,nmissing);
+    copymode = 0;
 
     Kokkos::deep_copy(h_scalars,d_scalars);
 
@@ -732,6 +785,11 @@ template<class DeviceType>
 void NeighBondKokkos<DeviceType>::dihedral_partial()
 {
   atomKK->sync(execution_space, DIHEDRAL_MASK);
+  // the loop below rebuilds the whole list from the atom topology, so retire any
+  // outstanding claim first: a host style that edits the list in place (bond
+  // quartic breaks bonds there) leaves one behind, and the claim taken at the
+  // end of this function would then collide with it
+  k_dihedrallist.clear_sync_state();
   v_dihedrallist = k_dihedrallist.view<DeviceType>();
   num_dihedral = atomKK->k_num_dihedral.view<DeviceType>();
   dihedral_atom1 = atomKK->k_dihedral_atom1.view<DeviceType>();
@@ -750,7 +808,9 @@ void NeighBondKokkos<DeviceType>::dihedral_partial()
 
     Kokkos::deep_copy(d_scalars,0);
 
+    copymode = 1;
     Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagNeighBondDihedralPartial>(0,nlocal),*this,nmissing);
+    copymode = 0;
 
     Kokkos::deep_copy(h_scalars,d_scalars);
 
@@ -825,7 +885,9 @@ void NeighBondKokkos<DeviceType>::dihedral_check(int nlist, typename AT::t_int_2
   atomKK->sync(execution_space, X_MASK);
   k_dihedrallist.sync<DeviceType>();
 
+  copymode = 1;
   Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagNeighBondDihedralCheck>(0,nlist),*this,flag);
+  copymode = 0;
 
   int flag_all;
   MPI_Allreduce(&flag,&flag_all,1,MPI_INT,MPI_SUM,world);
@@ -881,6 +943,11 @@ template<class DeviceType>
 void NeighBondKokkos<DeviceType>::improper_all()
 {
   atomKK->sync(execution_space, IMPROPER_MASK);
+  // the loop below rebuilds the whole list from the atom topology, so retire any
+  // outstanding claim first: a host style that edits the list in place (bond
+  // quartic breaks bonds there) leaves one behind, and the claim taken at the
+  // end of this function would then collide with it
+  k_improperlist.clear_sync_state();
   v_improperlist = k_improperlist.view<DeviceType>();
   num_improper = atomKK->k_num_improper.view<DeviceType>();
   improper_atom1 = atomKK->k_improper_atom1.view<DeviceType>();
@@ -899,7 +966,9 @@ void NeighBondKokkos<DeviceType>::improper_all()
 
     Kokkos::deep_copy(d_scalars,0);
 
+    copymode = 1;
     Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagNeighBondImproperAll>(0,nlocal),*this,nmissing);
+    copymode = 0;
 
     Kokkos::deep_copy(h_scalars,d_scalars);
 
@@ -973,6 +1042,11 @@ template<class DeviceType>
 void NeighBondKokkos<DeviceType>::improper_partial()
 {
   atomKK->sync(execution_space, IMPROPER_MASK);
+  // the loop below rebuilds the whole list from the atom topology, so retire any
+  // outstanding claim first: a host style that edits the list in place (bond
+  // quartic breaks bonds there) leaves one behind, and the claim taken at the
+  // end of this function would then collide with it
+  k_improperlist.clear_sync_state();
   v_improperlist = k_improperlist.view<DeviceType>();
   num_improper = atomKK->k_num_improper.view<DeviceType>();
   improper_atom1 = atomKK->k_improper_atom1.view<DeviceType>();
@@ -991,7 +1065,9 @@ void NeighBondKokkos<DeviceType>::improper_partial()
 
     Kokkos::deep_copy(d_scalars,0);
 
+    copymode = 1;
     Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagNeighBondImproperPartial>(0,nlocal),*this,nmissing);
+    copymode = 0;
 
     Kokkos::deep_copy(h_scalars,d_scalars);
 
diff --git a/src/KOKKOS/neigh_bond_kokkos.h b/src/KOKKOS/neigh_bond_kokkos.h
index 38208b99f64..daea6b92db4 100644
--- a/src/KOKKOS/neigh_bond_kokkos.h
+++ b/src/KOKKOS/neigh_bond_kokkos.h
@@ -90,6 +90,7 @@ class NeighBondKokkos : protected Pointers  {
 
   int maxbond,maxangle,maxdihedral,maximproper;   // size of bond lists
   int me,nprocs;
+  int copymode;                                   // 1 while a Kokkos loop holds a copy
 
  private:
   int map_style;
diff --git a/src/KOKKOS/neighbor_kokkos.cpp b/src/KOKKOS/neighbor_kokkos.cpp
index 57db7b54b9a..dd7e9922d6c 100644
--- a/src/KOKKOS/neighbor_kokkos.cpp
+++ b/src/KOKKOS/neighbor_kokkos.cpp
@@ -420,17 +420,6 @@ void NeighborKokkos::build_topology() {
     k_dihedrallist = neighbond_device.k_dihedrallist;
     k_improperlist = neighbond_device.k_improperlist;
 
-    // Transfer topology neighbor lists to Host for non-Kokkos styles
-
-    if (force->bond && force->bond->execution_space == Host)
-      k_bondlist.sync_host();
-    if (force->angle && force->angle->execution_space == Host)
-      k_anglelist.sync_host();
-    if (force->dihedral && force->dihedral->execution_space == Host)
-      k_dihedrallist.sync_host();
-    if (force->improper && force->improper->execution_space == Host)
-      k_improperlist.sync_host();
-
    } else {
     neighbond_host.build_topology_kk();
 
@@ -439,4 +428,16 @@ void NeighborKokkos::build_topology() {
     k_dihedrallist = neighbond_host.k_dihedrallist;
     k_improperlist = neighbond_host.k_improperlist;
   }
+
+  // transfer topology neighbor lists to the host for non-Kokkos styles,
+  // which read them through the plain pointers in Neighbor
+
+  if (force->bond && force->bond->execution_space == Host)
+    k_bondlist.sync_host();
+  if (force->angle && force->angle->execution_space == Host)
+    k_anglelist.sync_host();
+  if (force->dihedral && force->dihedral->execution_space == Host)
+    k_dihedrallist.sync_host();
+  if (force->improper && force->improper->execution_space == Host)
+    k_improperlist.sync_host();
 }
diff --git a/src/KOKKOS/pair_born_coul_dsf_cs_kokkos.cpp b/src/KOKKOS/pair_born_coul_dsf_cs_kokkos.cpp
new file mode 100644
index 00000000000..381e5cea7ec
--- /dev/null
+++ b/src/KOKKOS/pair_born_coul_dsf_cs_kokkos.cpp
@@ -0,0 +1,389 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "pair_born_coul_dsf_cs_kokkos.h"
+
+#include "atom_kokkos.h"
+#include "atom_masks.h"
+#include "error.h"
+#include "force.h"
+#include "kokkos.h"
+#include "math_const.h"
+#include "memory_kokkos.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "neighbor.h"
+#include "respa.h"
+#include "update.h"
+
+#include <cmath>
+
+using namespace LAMMPS_NS;
+
+// a minimal separation so that r = 0 core/shell pairs stay finite until the
+// special-bond factor removes them, taken verbatim from the CPU style
+
+static constexpr double EPSILON = 1.0e-20;
+using MathConst::MY_PIS;
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairBornCoulDSFCSKokkos<DeviceType>::PairBornCoulDSFCSKokkos(LAMMPS *lmp)
+  : PairBornCoulDSFCS(lmp)
+{
+  respa_enable = 0;
+
+  kokkosable = 1;
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = X_MASK | F_MASK | TYPE_MASK | Q_MASK | ENERGY_MASK | VIRIAL_MASK;
+  datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairBornCoulDSFCSKokkos<DeviceType>::~PairBornCoulDSFCSKokkos()
+{
+  if (copymode) return;
+
+  if (allocated) {
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->destroy_kokkos(k_cutsq,cutsq);
+    memoryKK->destroy_kokkos(k_cut_ljsq,cut_ljsq);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairBornCoulDSFCSKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
+{
+  eflag = eflag_in;
+  vflag = vflag_in;
+
+  if (neighflag == FULL) no_virial_fdotr_compute = 1;
+
+  ev_init(eflag,vflag,0);
+
+  if (eflag_atom) {
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+    d_eatom = k_eatom.view<DeviceType>();
+  }
+  if (vflag_atom) {
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,"pair:vatom");
+    d_vatom = k_vatom.view<DeviceType>();
+  }
+
+  atomKK->sync(execution_space,datamask_read);
+  k_cutsq.template sync<DeviceType>();
+  k_cut_ljsq.template sync<DeviceType>();
+  k_params.template sync<DeviceType>();
+  if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
+  else atomKK->modified(execution_space,F_MASK);
+
+  // the base style already computed e_shift and f_shift in init_style()
+
+  alpha_kk = static_cast<KK_FLOAT>(alpha);
+  e_shift_kk = static_cast<KK_FLOAT>(e_shift);
+  f_shift_kk = static_cast<KK_FLOAT>(f_shift);
+
+  x = atomKK->k_x.view<DeviceType>();
+  c_x = atomKK->k_x.view<DeviceType>();
+  f = atomKK->k_f.view<DeviceType>();
+  q = atomKK->k_q.view<DeviceType>();
+  type = atomKK->k_type.view<DeviceType>();
+  nlocal = atom->nlocal;
+  nall = atom->nlocal + atom->nghost;
+  special_lj[0] = static_cast<KK_FLOAT>(force->special_lj[0]);
+  special_lj[1] = static_cast<KK_FLOAT>(force->special_lj[1]);
+  special_lj[2] = static_cast<KK_FLOAT>(force->special_lj[2]);
+  special_lj[3] = static_cast<KK_FLOAT>(force->special_lj[3]);
+  special_coul[0] = static_cast<KK_FLOAT>(force->special_coul[0]);
+  special_coul[1] = static_cast<KK_FLOAT>(force->special_coul[1]);
+  special_coul[2] = static_cast<KK_FLOAT>(force->special_coul[2]);
+  special_coul[3] = static_cast<KK_FLOAT>(force->special_coul[3]);
+  qqrd2e = static_cast<KK_FLOAT>(force->qqrd2e);
+  newton_pair = force->newton_pair;
+
+  // damped-shifted-force self-energy per atom
+  for (int i = 0; i < nlocal; i++) {
+    double qisq = atom->q[i]*atom->q[i];
+    eng_coul += -(e_shift/2.0 + alpha/MY_PIS) * qisq * force->qqrd2e;
+  }
+
+  EV_FLOAT ev;
+
+  copymode = 1;
+
+  ev = pair_compute<PairBornCoulDSFCSKokkos<DeviceType>,void>
+    (this,(NeighListKokkos<DeviceType>*)list);
+
+  if (eflag) {
+    eng_vdwl += static_cast<double>(ev.evdwl);
+    eng_coul += static_cast<double>(ev.ecoul);
+  }
+  if (vflag_global) {
+    virial[0] += static_cast<double>(ev.v[0]);
+    virial[1] += static_cast<double>(ev.v[1]);
+    virial[2] += static_cast<double>(ev.v[2]);
+    virial[3] += static_cast<double>(ev.v[3]);
+    virial[4] += static_cast<double>(ev.v[4]);
+    virial[5] += static_cast<double>(ev.v[5]);
+  }
+
+  if (eflag_atom) {
+    k_eatom.template modify<DeviceType>();
+    k_eatom.sync_host();
+    // add the self-energy to the per-atom energy after the device sync
+    for (int i = 0; i < nlocal; i++) {
+      double qisq = atom->q[i]*atom->q[i];
+      eatom[i] += -(e_shift/2.0 + alpha/MY_PIS) * qisq * force->qqrd2e;
+    }
+  }
+
+  if (vflag_atom) {
+    k_vatom.template modify<DeviceType>();
+    k_vatom.sync_host();
+  }
+
+  if (vflag_fdotr) pair_virial_fdotr_compute(this);
+
+  copymode = 0;
+}
+
+/* ----------------------------------------------------------------------
+   Born VdW force
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+KK_FLOAT PairBornCoulDSFCSKokkos<DeviceType>::
+compute_fpair(const KK_FLOAT& rsq_in, const int& /*i*/, const int& /*j*/,
+              const int& itype, const int& jtype) const
+{
+  // r = 0 must stay finite here, exactly as in the CPU style, which adds
+  // EPSILON to rsq before evaluating either term of the pair
+
+  const KK_FLOAT rsq = rsq_in + static_cast<KK_FLOAT>(EPSILON);
+
+  const KK_FLOAT r2inv = static_cast<KK_FLOAT>(1.0)/rsq;
+  const KK_FLOAT r6inv = r2inv*r2inv*r2inv;
+  const KK_FLOAT r = Kokkos::sqrt(rsq);
+  const KK_FLOAT rhoinv = STACKPARAMS ? m_params[itype][jtype].rhoinv : params(itype,jtype).rhoinv;
+  const KK_FLOAT sigma  = STACKPARAMS ? m_params[itype][jtype].sigma  : params(itype,jtype).sigma;
+  const KK_FLOAT born1  = STACKPARAMS ? m_params[itype][jtype].born1  : params(itype,jtype).born1;
+  const KK_FLOAT born2  = STACKPARAMS ? m_params[itype][jtype].born2  : params(itype,jtype).born2;
+  const KK_FLOAT born3  = STACKPARAMS ? m_params[itype][jtype].born3  : params(itype,jtype).born3;
+  const KK_FLOAT rexp = Kokkos::exp((sigma - r) * rhoinv);
+  const KK_FLOAT forceborn = born1*r*rexp - born2*r6inv + born3*r2inv*r6inv;
+  return forceborn*r2inv;
+}
+
+/* ----------------------------------------------------------------------
+   Wolf Coulomb force
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+KK_FLOAT PairBornCoulDSFCSKokkos<DeviceType>::
+compute_fcoul(const KK_FLOAT& rsq_in, const int& /*i*/, const int& j,
+              const int& /*itype*/, const int& /*jtype*/,
+              const KK_FLOAT& factor_coul, const KK_FLOAT& qtmp) const
+{
+  // r = 0 must stay finite here, exactly as in the CPU style, which adds
+  // EPSILON to rsq before evaluating either term of the pair
+
+  const KK_FLOAT rsq = rsq_in + static_cast<KK_FLOAT>(EPSILON);
+
+  const KK_FLOAT r = Kokkos::sqrt(rsq);
+  const KK_FLOAT r2inv = static_cast<KK_FLOAT>(1.0)/rsq;
+  const KK_FLOAT prefactor = qqrd2e*qtmp*q(j)/r;
+  const KK_FLOAT erfcd = Kokkos::exp(-alpha_kk*alpha_kk*rsq);
+  const KK_FLOAT erfcc = Kokkos::erfc(alpha_kk*r);
+
+  KK_FLOAT forcecoul = prefactor * (erfcc/r +
+    static_cast<KK_FLOAT>(2.0)*alpha_kk/static_cast<KK_FLOAT>(MY_PIS) * erfcd +
+    r*f_shift_kk) * r;
+  if (factor_coul < static_cast<KK_FLOAT>(1.0))
+    forcecoul -= (static_cast<KK_FLOAT>(1.0)-factor_coul)*prefactor;
+
+  return forcecoul*r2inv;
+}
+
+/* ----------------------------------------------------------------------
+   Born VdW energy
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+KK_FLOAT PairBornCoulDSFCSKokkos<DeviceType>::
+compute_evdwl(const KK_FLOAT& rsq_in, const int& /*i*/, const int& /*j*/,
+               const int& itype, const int& jtype) const
+{
+  // r = 0 must stay finite here, exactly as in the CPU style, which adds
+  // EPSILON to rsq before evaluating either term of the pair
+
+  const KK_FLOAT rsq = rsq_in + static_cast<KK_FLOAT>(EPSILON);
+
+  const KK_FLOAT r2inv = static_cast<KK_FLOAT>(1.0)/rsq;
+  const KK_FLOAT r6inv = r2inv*r2inv*r2inv;
+  const KK_FLOAT r = Kokkos::sqrt(rsq);
+  const KK_FLOAT rhoinv = STACKPARAMS ? m_params[itype][jtype].rhoinv : params(itype,jtype).rhoinv;
+  const KK_FLOAT sigma  = STACKPARAMS ? m_params[itype][jtype].sigma  : params(itype,jtype).sigma;
+  const KK_FLOAT a      = STACKPARAMS ? m_params[itype][jtype].a      : params(itype,jtype).a;
+  const KK_FLOAT c      = STACKPARAMS ? m_params[itype][jtype].c      : params(itype,jtype).c;
+  const KK_FLOAT d      = STACKPARAMS ? m_params[itype][jtype].d      : params(itype,jtype).d;
+  const KK_FLOAT offset = STACKPARAMS ? m_params[itype][jtype].offset : params(itype,jtype).offset;
+  const KK_FLOAT rexp = Kokkos::exp((sigma - r) * rhoinv);
+  return a*rexp - c*r6inv + d*r6inv*r2inv - offset;
+}
+
+/* ----------------------------------------------------------------------
+   Wolf Coulomb energy
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+KK_FLOAT PairBornCoulDSFCSKokkos<DeviceType>::
+compute_ecoul(const KK_FLOAT& rsq_in, const int& /*i*/, const int& j,
+               const int& /*itype*/, const int& /*jtype*/,
+               const KK_FLOAT& factor_coul, const KK_FLOAT& qtmp) const
+{
+  // r = 0 must stay finite here, exactly as in the CPU style, which adds
+  // EPSILON to rsq before evaluating either term of the pair
+
+  const KK_FLOAT rsq = rsq_in + static_cast<KK_FLOAT>(EPSILON);
+
+  const KK_FLOAT r = Kokkos::sqrt(rsq);
+  const KK_FLOAT prefactor = qqrd2e*qtmp*q(j)/r;
+  const KK_FLOAT erfcc = Kokkos::erfc(alpha_kk*r);
+
+  KK_FLOAT ecoul = prefactor * (erfcc - r*e_shift_kk - rsq*f_shift_kk);
+  if (factor_coul < static_cast<KK_FLOAT>(1.0))
+    ecoul -= (static_cast<KK_FLOAT>(1.0)-factor_coul)*prefactor;
+
+  return ecoul;
+}
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairBornCoulDSFCSKokkos<DeviceType>::allocate()
+{
+  PairBornCoulDSFCS::allocate();
+
+  int n = atom->ntypes;
+
+  memory->destroy(cutsq);
+  memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
+  d_cutsq = k_cutsq.template view<DeviceType>();
+
+  memory->destroy(cut_ljsq);
+  memoryKK->create_kokkos(k_cut_ljsq,cut_ljsq,n+1,n+1,"pair:cut_ljsq");
+  d_cut_ljsq = k_cut_ljsq.template view<DeviceType>();
+
+  d_cut_coulsq = typename AT::t_kkfloat_2d("pair:cut_coulsq",n+1,n+1);
+
+  k_params = Kokkos::DualView<params_born_wolf**,Kokkos::LayoutRight,DeviceType>(
+    "PairBornCoulDSFCS::params",n+1,n+1);
+  params = k_params.template view<DeviceType>();
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairBornCoulDSFCSKokkos<DeviceType>::init_style()
+{
+  PairBornCoulDSFCS::init_style();
+
+  Kokkos::deep_copy(d_cut_coulsq,static_cast<KK_FLOAT>(cut_coulsq));
+
+  if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) {
+    int respa = 0;
+    if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
+    if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
+    if (respa)
+      error->all(FLERR,"Cannot use Kokkos pair style with rRESPA inner/middle");
+  }
+
+  neighflag = lmp->kokkos->neighflag;
+  auto request = neighbor->find_request(this);
+  request->set_kokkos_host(std::is_same_v<DeviceType,LMPHostType> &&
+                           !std::is_same_v<DeviceType,LMPDeviceType>);
+  request->set_kokkos_device(std::is_same_v<DeviceType,LMPDeviceType>);
+  if (neighflag == FULL) request->enable_full();
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+double PairBornCoulDSFCSKokkos<DeviceType>::init_one(int i, int j)
+{
+  double cutone = PairBornCoulDSFCS::init_one(i,j);
+  double cut_ljsqm = cut_ljsq[i][j];
+
+  k_params.view_host()(i,j).a       = static_cast<KK_FLOAT>(a[i][j]);
+  k_params.view_host()(i,j).c       = static_cast<KK_FLOAT>(c[i][j]);
+  k_params.view_host()(i,j).d       = static_cast<KK_FLOAT>(d[i][j]);
+  k_params.view_host()(i,j).sigma   = static_cast<KK_FLOAT>(sigma[i][j]);
+  k_params.view_host()(i,j).rhoinv  = static_cast<KK_FLOAT>(rhoinv[i][j]);
+  k_params.view_host()(i,j).born1   = static_cast<KK_FLOAT>(born1[i][j]);
+  k_params.view_host()(i,j).born2   = static_cast<KK_FLOAT>(born2[i][j]);
+  k_params.view_host()(i,j).born3   = static_cast<KK_FLOAT>(born3[i][j]);
+  k_params.view_host()(i,j).offset  = static_cast<KK_FLOAT>(offset[i][j]);
+  k_params.view_host()(i,j).cut_ljsq  = static_cast<KK_FLOAT>(cut_ljsqm);
+  k_params.view_host()(i,j).cut_coulsq = static_cast<KK_FLOAT>(cut_coulsq);
+
+  k_params.view_host()(j,i) = k_params.view_host()(i,j);
+  if (i<MAX_TYPES_STACKPARAMS+1 && j<MAX_TYPES_STACKPARAMS+1) {
+    m_params[i][j] = m_params[j][i] = k_params.view_host()(i,j);
+    m_cutsq[j][i] = m_cutsq[i][j] = static_cast<KK_FLOAT>(cutone*cutone);
+    m_cut_ljsq[j][i] = m_cut_ljsq[i][j] = static_cast<KK_FLOAT>(cut_ljsqm);
+    m_cut_coulsq[j][i] = m_cut_coulsq[i][j] = static_cast<KK_FLOAT>(cut_coulsq);
+  }
+
+  k_cutsq.view_host()(i,j) = k_cutsq.view_host()(j,i) = cutone*cutone;
+  k_cutsq.modify_host();
+  k_cut_ljsq.view_host()(i,j) = k_cut_ljsq.view_host()(j,i) = cut_ljsqm;
+  k_cut_ljsq.modify_host();
+  k_params.modify_host();
+
+  return cutone;
+}
+
+namespace LAMMPS_NS {
+template class PairBornCoulDSFCSKokkos<LMPDeviceType>;
+#ifdef LMP_KOKKOS_GPU
+template class PairBornCoulDSFCSKokkos<LMPHostType>;
+#endif
+}
diff --git a/src/KOKKOS/pair_born_coul_dsf_cs_kokkos.h b/src/KOKKOS/pair_born_coul_dsf_cs_kokkos.h
new file mode 100644
index 00000000000..a79bcabe9a2
--- /dev/null
+++ b/src/KOKKOS/pair_born_coul_dsf_cs_kokkos.h
@@ -0,0 +1,148 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+// clang-format off
+PairStyle(born/coul/dsf/cs/kk,PairBornCoulDSFCSKokkos<LMPDeviceType>);
+PairStyle(born/coul/dsf/cs/kk/device,PairBornCoulDSFCSKokkos<LMPDeviceType>);
+PairStyle(born/coul/dsf/cs/kk/host,PairBornCoulDSFCSKokkos<LMPHostType>);
+// clang-format on
+#else
+
+// clang-format off
+#ifndef LMP_PAIR_BORN_COUL_DSF_CS_KOKKOS_H
+#define LMP_PAIR_BORN_COUL_DSF_CS_KOKKOS_H
+
+#include "pair_kokkos.h"
+#include "pair_born_coul_dsf_cs.h"
+#include "neigh_list_kokkos.h"
+
+namespace LAMMPS_NS {
+
+template<class DeviceType>
+class PairBornCoulDSFCSKokkos : public PairBornCoulDSFCS {
+ public:
+  enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF};
+  enum {COUL_FLAG=1};
+  typedef DeviceType device_type;
+  typedef ArrayTypes<DeviceType> AT;
+  PairBornCoulDSFCSKokkos(class LAMMPS *);
+  ~PairBornCoulDSFCSKokkos() override;
+
+  void compute(int, int) override;
+  void init_style() override;
+  double init_one(int, int) override;
+
+  struct params_born_wolf {
+// NOLINTNEXTLINE
+    KOKKOS_INLINE_FUNCTION
+    params_born_wolf() {cutsq=0;a=0;c=0;d=0;sigma=0;rhoinv=0;born1=0;born2=0;born3=0;
+                        offset=0;cut_ljsq=0;cut_coulsq=0;};
+// NOLINTNEXTLINE
+    KOKKOS_INLINE_FUNCTION
+    params_born_wolf(int /*i*/) {cutsq=0;a=0;c=0;d=0;sigma=0;rhoinv=0;born1=0;born2=0;born3=0;
+                                 offset=0;cut_ljsq=0;cut_coulsq=0;};
+    KK_FLOAT cutsq,a,c,d,sigma,rhoinv,born1,born2,born3,offset,cut_ljsq,cut_coulsq;
+  };
+
+ protected:
+  template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  KK_FLOAT compute_fpair(const KK_FLOAT& rsq, const int& i, const int& j,
+                         const int& itype, const int& jtype) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  KK_FLOAT compute_fcoul(const KK_FLOAT& rsq, const int& i, const int& j,
+                         const int& itype, const int& jtype,
+                         const KK_FLOAT& factor_coul, const KK_FLOAT& qtmp) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  KK_FLOAT compute_evdwl(const KK_FLOAT& rsq, const int& i, const int& j,
+                          const int& itype, const int& jtype) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  KK_FLOAT compute_ecoul(const KK_FLOAT& rsq, const int& i, const int& j,
+                          const int& itype, const int& jtype,
+                          const KK_FLOAT& factor_coul, const KK_FLOAT& qtmp) const;
+
+  Kokkos::DualView<params_born_wolf**,Kokkos::LayoutRight,DeviceType> k_params;
+  typename Kokkos::DualView<params_born_wolf**,
+    Kokkos::LayoutRight,DeviceType>::t_dev_const_um params;
+  params_born_wolf m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+
+  KK_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  KK_FLOAT m_cut_ljsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  KK_FLOAT m_cut_coulsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  typename AT::t_kkfloat_1d_3_lr_randomread x;
+  typename AT::t_kkfloat_1d_3_lr c_x;
+  typename AT::t_kkacc_1d_3 f;
+  typename AT::t_int_1d_randomread type;
+  typename AT::t_kkfloat_1d_randomread q;
+
+  DAT::ttransform_kkacc_1d k_eatom;
+  DAT::ttransform_kkacc_1d_6 k_vatom;
+  typename AT::t_kkacc_1d d_eatom;
+  typename AT::t_kkacc_1d_6 d_vatom;
+
+  int newton_pair;
+
+  DAT::ttransform_kkfloat_2d k_cutsq;
+  typename AT::t_kkfloat_2d d_cutsq;
+  DAT::ttransform_kkfloat_2d k_cut_ljsq;
+  typename AT::t_kkfloat_2d d_cut_ljsq;
+  typename AT::t_kkfloat_2d d_cut_coulsq;
+
+  int neighflag;
+  int nlocal,nall,eflag,vflag;
+
+  KK_FLOAT special_coul[4];
+  KK_FLOAT special_lj[4];
+  KK_FLOAT qqrd2e;
+
+  // Wolf damping parameters (computed in compute())
+  // device copies of the damped-shifted-force parameters the base style
+  // computes on the host in init_style()
+
+  KK_FLOAT alpha_kk;
+  KK_FLOAT e_shift_kk;
+  KK_FLOAT f_shift_kk;
+
+  void allocate() override;
+  friend struct PairComputeFunctor<PairBornCoulDSFCSKokkos,FULL,true,0>;
+  friend struct PairComputeFunctor<PairBornCoulDSFCSKokkos,FULL,true,1>;
+  friend struct PairComputeFunctor<PairBornCoulDSFCSKokkos,HALF,true>;
+  friend struct PairComputeFunctor<PairBornCoulDSFCSKokkos,HALFTHREAD,true>;
+  friend struct PairComputeFunctor<PairBornCoulDSFCSKokkos,FULL,false,0>;
+  friend struct PairComputeFunctor<PairBornCoulDSFCSKokkos,FULL,false,1>;
+  friend struct PairComputeFunctor<PairBornCoulDSFCSKokkos,HALF,false>;
+  friend struct PairComputeFunctor<PairBornCoulDSFCSKokkos,HALFTHREAD,false>;
+  friend EV_FLOAT pair_compute_neighlist<PairBornCoulDSFCSKokkos,FULL,0>(PairBornCoulDSFCSKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairBornCoulDSFCSKokkos,FULL,1>(PairBornCoulDSFCSKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairBornCoulDSFCSKokkos,HALF>(PairBornCoulDSFCSKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairBornCoulDSFCSKokkos,HALFTHREAD>(PairBornCoulDSFCSKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute<PairBornCoulDSFCSKokkos,void>(PairBornCoulDSFCSKokkos*,
+                                                            NeighListKokkos<DeviceType>*);
+  friend void pair_virial_fdotr_compute<PairBornCoulDSFCSKokkos>(PairBornCoulDSFCSKokkos*);
+};
+
+}
+
+#endif
+#endif
diff --git a/src/KOKKOS/pair_born_coul_dsf_kokkos.cpp b/src/KOKKOS/pair_born_coul_dsf_kokkos.cpp
new file mode 100644
index 00000000000..6580e66c6f8
--- /dev/null
+++ b/src/KOKKOS/pair_born_coul_dsf_kokkos.cpp
@@ -0,0 +1,364 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "pair_born_coul_dsf_kokkos.h"
+
+#include "atom_kokkos.h"
+#include "atom_masks.h"
+#include "error.h"
+#include "force.h"
+#include "kokkos.h"
+#include "math_const.h"
+#include "memory_kokkos.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "neighbor.h"
+#include "respa.h"
+#include "update.h"
+
+#include <cmath>
+
+using namespace LAMMPS_NS;
+using MathConst::MY_PIS;
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairBornCoulDSFKokkos<DeviceType>::PairBornCoulDSFKokkos(LAMMPS *lmp)
+  : PairBornCoulDSF(lmp)
+{
+  respa_enable = 0;
+
+  kokkosable = 1;
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = X_MASK | F_MASK | TYPE_MASK | Q_MASK | ENERGY_MASK | VIRIAL_MASK;
+  datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairBornCoulDSFKokkos<DeviceType>::~PairBornCoulDSFKokkos()
+{
+  if (copymode) return;
+
+  if (allocated) {
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->destroy_kokkos(k_cutsq,cutsq);
+    memoryKK->destroy_kokkos(k_cut_ljsq,cut_ljsq);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairBornCoulDSFKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
+{
+  eflag = eflag_in;
+  vflag = vflag_in;
+
+  if (neighflag == FULL) no_virial_fdotr_compute = 1;
+
+  ev_init(eflag,vflag,0);
+
+  if (eflag_atom) {
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+    d_eatom = k_eatom.view<DeviceType>();
+  }
+  if (vflag_atom) {
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,"pair:vatom");
+    d_vatom = k_vatom.view<DeviceType>();
+  }
+
+  atomKK->sync(execution_space,datamask_read);
+  k_cutsq.template sync<DeviceType>();
+  k_cut_ljsq.template sync<DeviceType>();
+  k_params.template sync<DeviceType>();
+  if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
+  else atomKK->modified(execution_space,F_MASK);
+
+  // the base style already computed e_shift and f_shift in init_style()
+
+  alpha_kk = static_cast<KK_FLOAT>(alpha);
+  e_shift_kk = static_cast<KK_FLOAT>(e_shift);
+  f_shift_kk = static_cast<KK_FLOAT>(f_shift);
+
+  x = atomKK->k_x.view<DeviceType>();
+  c_x = atomKK->k_x.view<DeviceType>();
+  f = atomKK->k_f.view<DeviceType>();
+  q = atomKK->k_q.view<DeviceType>();
+  type = atomKK->k_type.view<DeviceType>();
+  nlocal = atom->nlocal;
+  nall = atom->nlocal + atom->nghost;
+  special_lj[0] = static_cast<KK_FLOAT>(force->special_lj[0]);
+  special_lj[1] = static_cast<KK_FLOAT>(force->special_lj[1]);
+  special_lj[2] = static_cast<KK_FLOAT>(force->special_lj[2]);
+  special_lj[3] = static_cast<KK_FLOAT>(force->special_lj[3]);
+  special_coul[0] = static_cast<KK_FLOAT>(force->special_coul[0]);
+  special_coul[1] = static_cast<KK_FLOAT>(force->special_coul[1]);
+  special_coul[2] = static_cast<KK_FLOAT>(force->special_coul[2]);
+  special_coul[3] = static_cast<KK_FLOAT>(force->special_coul[3]);
+  qqrd2e = static_cast<KK_FLOAT>(force->qqrd2e);
+  newton_pair = force->newton_pair;
+
+  // damped-shifted-force self-energy per atom
+  for (int i = 0; i < nlocal; i++) {
+    double qisq = atom->q[i]*atom->q[i];
+    eng_coul += -(e_shift/2.0 + alpha/MY_PIS) * qisq * force->qqrd2e;
+  }
+
+  EV_FLOAT ev;
+
+  copymode = 1;
+
+  ev = pair_compute<PairBornCoulDSFKokkos<DeviceType>,void>
+    (this,(NeighListKokkos<DeviceType>*)list);
+
+  if (eflag) {
+    eng_vdwl += static_cast<double>(ev.evdwl);
+    eng_coul += static_cast<double>(ev.ecoul);
+  }
+  if (vflag_global) {
+    virial[0] += static_cast<double>(ev.v[0]);
+    virial[1] += static_cast<double>(ev.v[1]);
+    virial[2] += static_cast<double>(ev.v[2]);
+    virial[3] += static_cast<double>(ev.v[3]);
+    virial[4] += static_cast<double>(ev.v[4]);
+    virial[5] += static_cast<double>(ev.v[5]);
+  }
+
+  if (eflag_atom) {
+    k_eatom.template modify<DeviceType>();
+    k_eatom.sync_host();
+    // add the self-energy to the per-atom energy after the device sync
+    for (int i = 0; i < nlocal; i++) {
+      double qisq = atom->q[i]*atom->q[i];
+      eatom[i] += -(e_shift/2.0 + alpha/MY_PIS) * qisq * force->qqrd2e;
+    }
+  }
+
+  if (vflag_atom) {
+    k_vatom.template modify<DeviceType>();
+    k_vatom.sync_host();
+  }
+
+  if (vflag_fdotr) pair_virial_fdotr_compute(this);
+
+  copymode = 0;
+}
+
+/* ----------------------------------------------------------------------
+   Born VdW force
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+KK_FLOAT PairBornCoulDSFKokkos<DeviceType>::
+compute_fpair(const KK_FLOAT& rsq, const int& /*i*/, const int& /*j*/,
+              const int& itype, const int& jtype) const
+{
+  const KK_FLOAT r2inv = static_cast<KK_FLOAT>(1.0)/rsq;
+  const KK_FLOAT r6inv = r2inv*r2inv*r2inv;
+  const KK_FLOAT r = Kokkos::sqrt(rsq);
+  const KK_FLOAT rhoinv = STACKPARAMS ? m_params[itype][jtype].rhoinv : params(itype,jtype).rhoinv;
+  const KK_FLOAT sigma  = STACKPARAMS ? m_params[itype][jtype].sigma  : params(itype,jtype).sigma;
+  const KK_FLOAT born1  = STACKPARAMS ? m_params[itype][jtype].born1  : params(itype,jtype).born1;
+  const KK_FLOAT born2  = STACKPARAMS ? m_params[itype][jtype].born2  : params(itype,jtype).born2;
+  const KK_FLOAT born3  = STACKPARAMS ? m_params[itype][jtype].born3  : params(itype,jtype).born3;
+  const KK_FLOAT rexp = Kokkos::exp((sigma - r) * rhoinv);
+  const KK_FLOAT forceborn = born1*r*rexp - born2*r6inv + born3*r2inv*r6inv;
+  return forceborn*r2inv;
+}
+
+/* ----------------------------------------------------------------------
+   Wolf Coulomb force
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+KK_FLOAT PairBornCoulDSFKokkos<DeviceType>::
+compute_fcoul(const KK_FLOAT& rsq, const int& /*i*/, const int& j,
+              const int& /*itype*/, const int& /*jtype*/,
+              const KK_FLOAT& factor_coul, const KK_FLOAT& qtmp) const
+{
+  const KK_FLOAT r = Kokkos::sqrt(rsq);
+  const KK_FLOAT r2inv = static_cast<KK_FLOAT>(1.0)/rsq;
+  const KK_FLOAT prefactor = qqrd2e*qtmp*q(j)/r;
+  const KK_FLOAT erfcd = Kokkos::exp(-alpha_kk*alpha_kk*rsq);
+  const KK_FLOAT erfcc = Kokkos::erfc(alpha_kk*r);
+
+  KK_FLOAT forcecoul = prefactor * (erfcc/r +
+    static_cast<KK_FLOAT>(2.0)*alpha_kk/static_cast<KK_FLOAT>(MY_PIS) * erfcd +
+    r*f_shift_kk) * r;
+  if (factor_coul < static_cast<KK_FLOAT>(1.0))
+    forcecoul -= (static_cast<KK_FLOAT>(1.0)-factor_coul)*prefactor;
+
+  return forcecoul*r2inv;
+}
+
+/* ----------------------------------------------------------------------
+   Born VdW energy
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+KK_FLOAT PairBornCoulDSFKokkos<DeviceType>::
+compute_evdwl(const KK_FLOAT& rsq, const int& /*i*/, const int& /*j*/,
+               const int& itype, const int& jtype) const
+{
+  const KK_FLOAT r2inv = static_cast<KK_FLOAT>(1.0)/rsq;
+  const KK_FLOAT r6inv = r2inv*r2inv*r2inv;
+  const KK_FLOAT r = Kokkos::sqrt(rsq);
+  const KK_FLOAT rhoinv = STACKPARAMS ? m_params[itype][jtype].rhoinv : params(itype,jtype).rhoinv;
+  const KK_FLOAT sigma  = STACKPARAMS ? m_params[itype][jtype].sigma  : params(itype,jtype).sigma;
+  const KK_FLOAT a      = STACKPARAMS ? m_params[itype][jtype].a      : params(itype,jtype).a;
+  const KK_FLOAT c      = STACKPARAMS ? m_params[itype][jtype].c      : params(itype,jtype).c;
+  const KK_FLOAT d      = STACKPARAMS ? m_params[itype][jtype].d      : params(itype,jtype).d;
+  const KK_FLOAT offset = STACKPARAMS ? m_params[itype][jtype].offset : params(itype,jtype).offset;
+  const KK_FLOAT rexp = Kokkos::exp((sigma - r) * rhoinv);
+  return a*rexp - c*r6inv + d*r6inv*r2inv - offset;
+}
+
+/* ----------------------------------------------------------------------
+   Wolf Coulomb energy
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+KK_FLOAT PairBornCoulDSFKokkos<DeviceType>::
+compute_ecoul(const KK_FLOAT& rsq, const int& /*i*/, const int& j,
+               const int& /*itype*/, const int& /*jtype*/,
+               const KK_FLOAT& factor_coul, const KK_FLOAT& qtmp) const
+{
+  const KK_FLOAT r = Kokkos::sqrt(rsq);
+  const KK_FLOAT prefactor = qqrd2e*qtmp*q(j)/r;
+  const KK_FLOAT erfcc = Kokkos::erfc(alpha_kk*r);
+
+  KK_FLOAT ecoul = prefactor * (erfcc - r*e_shift_kk - rsq*f_shift_kk);
+  if (factor_coul < static_cast<KK_FLOAT>(1.0))
+    ecoul -= (static_cast<KK_FLOAT>(1.0)-factor_coul)*prefactor;
+
+  return ecoul;
+}
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairBornCoulDSFKokkos<DeviceType>::allocate()
+{
+  PairBornCoulDSF::allocate();
+
+  int n = atom->ntypes;
+
+  memory->destroy(cutsq);
+  memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
+  d_cutsq = k_cutsq.template view<DeviceType>();
+
+  memory->destroy(cut_ljsq);
+  memoryKK->create_kokkos(k_cut_ljsq,cut_ljsq,n+1,n+1,"pair:cut_ljsq");
+  d_cut_ljsq = k_cut_ljsq.template view<DeviceType>();
+
+  d_cut_coulsq = typename AT::t_kkfloat_2d("pair:cut_coulsq",n+1,n+1);
+
+  k_params = Kokkos::DualView<params_born_wolf**,Kokkos::LayoutRight,DeviceType>(
+    "PairBornCoulDSF::params",n+1,n+1);
+  params = k_params.template view<DeviceType>();
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairBornCoulDSFKokkos<DeviceType>::init_style()
+{
+  PairBornCoulDSF::init_style();
+
+  Kokkos::deep_copy(d_cut_coulsq,static_cast<KK_FLOAT>(cut_coulsq));
+
+  if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) {
+    int respa = 0;
+    if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
+    if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
+    if (respa)
+      error->all(FLERR,"Cannot use Kokkos pair style with rRESPA inner/middle");
+  }
+
+  neighflag = lmp->kokkos->neighflag;
+  auto request = neighbor->find_request(this);
+  request->set_kokkos_host(std::is_same_v<DeviceType,LMPHostType> &&
+                           !std::is_same_v<DeviceType,LMPDeviceType>);
+  request->set_kokkos_device(std::is_same_v<DeviceType,LMPDeviceType>);
+  if (neighflag == FULL) request->enable_full();
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+double PairBornCoulDSFKokkos<DeviceType>::init_one(int i, int j)
+{
+  double cutone = PairBornCoulDSF::init_one(i,j);
+  double cut_ljsqm = cut_ljsq[i][j];
+
+  k_params.view_host()(i,j).a       = static_cast<KK_FLOAT>(a[i][j]);
+  k_params.view_host()(i,j).c       = static_cast<KK_FLOAT>(c[i][j]);
+  k_params.view_host()(i,j).d       = static_cast<KK_FLOAT>(d[i][j]);
+  k_params.view_host()(i,j).sigma   = static_cast<KK_FLOAT>(sigma[i][j]);
+  k_params.view_host()(i,j).rhoinv  = static_cast<KK_FLOAT>(rhoinv[i][j]);
+  k_params.view_host()(i,j).born1   = static_cast<KK_FLOAT>(born1[i][j]);
+  k_params.view_host()(i,j).born2   = static_cast<KK_FLOAT>(born2[i][j]);
+  k_params.view_host()(i,j).born3   = static_cast<KK_FLOAT>(born3[i][j]);
+  k_params.view_host()(i,j).offset  = static_cast<KK_FLOAT>(offset[i][j]);
+  k_params.view_host()(i,j).cut_ljsq  = static_cast<KK_FLOAT>(cut_ljsqm);
+  k_params.view_host()(i,j).cut_coulsq = static_cast<KK_FLOAT>(cut_coulsq);
+
+  k_params.view_host()(j,i) = k_params.view_host()(i,j);
+  if (i<MAX_TYPES_STACKPARAMS+1 && j<MAX_TYPES_STACKPARAMS+1) {
+    m_params[i][j] = m_params[j][i] = k_params.view_host()(i,j);
+    m_cutsq[j][i] = m_cutsq[i][j] = static_cast<KK_FLOAT>(cutone*cutone);
+    m_cut_ljsq[j][i] = m_cut_ljsq[i][j] = static_cast<KK_FLOAT>(cut_ljsqm);
+    m_cut_coulsq[j][i] = m_cut_coulsq[i][j] = static_cast<KK_FLOAT>(cut_coulsq);
+  }
+
+  k_cutsq.view_host()(i,j) = k_cutsq.view_host()(j,i) = cutone*cutone;
+  k_cutsq.modify_host();
+  k_cut_ljsq.view_host()(i,j) = k_cut_ljsq.view_host()(j,i) = cut_ljsqm;
+  k_cut_ljsq.modify_host();
+  k_params.modify_host();
+
+  return cutone;
+}
+
+namespace LAMMPS_NS {
+template class PairBornCoulDSFKokkos<LMPDeviceType>;
+#ifdef LMP_KOKKOS_GPU
+template class PairBornCoulDSFKokkos<LMPHostType>;
+#endif
+}
diff --git a/src/KOKKOS/pair_born_coul_dsf_kokkos.h b/src/KOKKOS/pair_born_coul_dsf_kokkos.h
new file mode 100644
index 00000000000..3f968286444
--- /dev/null
+++ b/src/KOKKOS/pair_born_coul_dsf_kokkos.h
@@ -0,0 +1,148 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+// clang-format off
+PairStyle(born/coul/dsf/kk,PairBornCoulDSFKokkos<LMPDeviceType>);
+PairStyle(born/coul/dsf/kk/device,PairBornCoulDSFKokkos<LMPDeviceType>);
+PairStyle(born/coul/dsf/kk/host,PairBornCoulDSFKokkos<LMPHostType>);
+// clang-format on
+#else
+
+// clang-format off
+#ifndef LMP_PAIR_BORN_COUL_DSF_KOKKOS_H
+#define LMP_PAIR_BORN_COUL_DSF_KOKKOS_H
+
+#include "pair_kokkos.h"
+#include "pair_born_coul_dsf.h"
+#include "neigh_list_kokkos.h"
+
+namespace LAMMPS_NS {
+
+template<class DeviceType>
+class PairBornCoulDSFKokkos : public PairBornCoulDSF {
+ public:
+  enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF};
+  enum {COUL_FLAG=1};
+  typedef DeviceType device_type;
+  typedef ArrayTypes<DeviceType> AT;
+  PairBornCoulDSFKokkos(class LAMMPS *);
+  ~PairBornCoulDSFKokkos() override;
+
+  void compute(int, int) override;
+  void init_style() override;
+  double init_one(int, int) override;
+
+  struct params_born_wolf {
+// NOLINTNEXTLINE
+    KOKKOS_INLINE_FUNCTION
+    params_born_wolf() {cutsq=0;a=0;c=0;d=0;sigma=0;rhoinv=0;born1=0;born2=0;born3=0;
+                        offset=0;cut_ljsq=0;cut_coulsq=0;};
+// NOLINTNEXTLINE
+    KOKKOS_INLINE_FUNCTION
+    params_born_wolf(int /*i*/) {cutsq=0;a=0;c=0;d=0;sigma=0;rhoinv=0;born1=0;born2=0;born3=0;
+                                 offset=0;cut_ljsq=0;cut_coulsq=0;};
+    KK_FLOAT cutsq,a,c,d,sigma,rhoinv,born1,born2,born3,offset,cut_ljsq,cut_coulsq;
+  };
+
+ protected:
+  template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  KK_FLOAT compute_fpair(const KK_FLOAT& rsq, const int& i, const int& j,
+                         const int& itype, const int& jtype) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  KK_FLOAT compute_fcoul(const KK_FLOAT& rsq, const int& i, const int& j,
+                         const int& itype, const int& jtype,
+                         const KK_FLOAT& factor_coul, const KK_FLOAT& qtmp) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  KK_FLOAT compute_evdwl(const KK_FLOAT& rsq, const int& i, const int& j,
+                          const int& itype, const int& jtype) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  KK_FLOAT compute_ecoul(const KK_FLOAT& rsq, const int& i, const int& j,
+                          const int& itype, const int& jtype,
+                          const KK_FLOAT& factor_coul, const KK_FLOAT& qtmp) const;
+
+  Kokkos::DualView<params_born_wolf**,Kokkos::LayoutRight,DeviceType> k_params;
+  typename Kokkos::DualView<params_born_wolf**,
+    Kokkos::LayoutRight,DeviceType>::t_dev_const_um params;
+  params_born_wolf m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+
+  KK_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  KK_FLOAT m_cut_ljsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  KK_FLOAT m_cut_coulsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  typename AT::t_kkfloat_1d_3_lr_randomread x;
+  typename AT::t_kkfloat_1d_3_lr c_x;
+  typename AT::t_kkacc_1d_3 f;
+  typename AT::t_int_1d_randomread type;
+  typename AT::t_kkfloat_1d_randomread q;
+
+  DAT::ttransform_kkacc_1d k_eatom;
+  DAT::ttransform_kkacc_1d_6 k_vatom;
+  typename AT::t_kkacc_1d d_eatom;
+  typename AT::t_kkacc_1d_6 d_vatom;
+
+  int newton_pair;
+
+  DAT::ttransform_kkfloat_2d k_cutsq;
+  typename AT::t_kkfloat_2d d_cutsq;
+  DAT::ttransform_kkfloat_2d k_cut_ljsq;
+  typename AT::t_kkfloat_2d d_cut_ljsq;
+  typename AT::t_kkfloat_2d d_cut_coulsq;
+
+  int neighflag;
+  int nlocal,nall,eflag,vflag;
+
+  KK_FLOAT special_coul[4];
+  KK_FLOAT special_lj[4];
+  KK_FLOAT qqrd2e;
+
+  // Wolf damping parameters (computed in compute())
+  // device copies of the damped-shifted-force parameters the base style
+  // computes on the host in init_style()
+
+  KK_FLOAT alpha_kk;
+  KK_FLOAT e_shift_kk;
+  KK_FLOAT f_shift_kk;
+
+  void allocate() override;
+  friend struct PairComputeFunctor<PairBornCoulDSFKokkos,FULL,true,0>;
+  friend struct PairComputeFunctor<PairBornCoulDSFKokkos,FULL,true,1>;
+  friend struct PairComputeFunctor<PairBornCoulDSFKokkos,HALF,true>;
+  friend struct PairComputeFunctor<PairBornCoulDSFKokkos,HALFTHREAD,true>;
+  friend struct PairComputeFunctor<PairBornCoulDSFKokkos,FULL,false,0>;
+  friend struct PairComputeFunctor<PairBornCoulDSFKokkos,FULL,false,1>;
+  friend struct PairComputeFunctor<PairBornCoulDSFKokkos,HALF,false>;
+  friend struct PairComputeFunctor<PairBornCoulDSFKokkos,HALFTHREAD,false>;
+  friend EV_FLOAT pair_compute_neighlist<PairBornCoulDSFKokkos,FULL,0>(PairBornCoulDSFKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairBornCoulDSFKokkos,FULL,1>(PairBornCoulDSFKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairBornCoulDSFKokkos,HALF>(PairBornCoulDSFKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairBornCoulDSFKokkos,HALFTHREAD>(PairBornCoulDSFKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute<PairBornCoulDSFKokkos,void>(PairBornCoulDSFKokkos*,
+                                                            NeighListKokkos<DeviceType>*);
+  friend void pair_virial_fdotr_compute<PairBornCoulDSFKokkos>(PairBornCoulDSFKokkos*);
+};
+
+}
+
+#endif
+#endif
diff --git a/src/KOKKOS/pair_born_coul_long_cs_kokkos.cpp b/src/KOKKOS/pair_born_coul_long_cs_kokkos.cpp
new file mode 100644
index 00000000000..f8dbf55f037
--- /dev/null
+++ b/src/KOKKOS/pair_born_coul_long_cs_kokkos.cpp
@@ -0,0 +1,525 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Stan Moore (SNL)
+------------------------------------------------------------------------- */
+
+#include "pair_born_coul_long_cs_kokkos.h"
+
+#include "atom_kokkos.h"
+#include "atom_masks.h"
+#include "error.h"
+#include "ewald_const.h"
+#include "force.h"
+#include "kokkos.h"
+#include "memory_kokkos.h"
+#include "neigh_request.h"
+#include "neighbor.h"
+#include "respa.h"
+#include "update.h"
+
+#include <cmath>
+#include <cstring>
+
+using namespace LAMMPS_NS;
+
+// the core/shell Ewald correction uses a longer erfc series than the A1..A5
+// form of the parent style, and a minimal separation so that r = 0
+// core/shell pairs stay finite until the special-bond factor removes them;
+// both are taken verbatim from the CPU style
+
+// the B series goes with its own EWALD_P, not the value EwaldConst pairs
+// with A1..A5
+
+static constexpr double EWALD_P_CS = 9.95473818e-1;
+
+static constexpr double B0 = -0.1335096380159268;
+static constexpr double B1 = -2.57839507e-1;
+static constexpr double B2 = -1.37203639e-1;
+static constexpr double B3 = -8.88822059e-3;
+static constexpr double B4 = -5.80844129e-3;
+static constexpr double B5 =  1.14652755e-1;
+
+static constexpr double EPSILON = 1.0e-20;
+static constexpr double EPS_EWALD = 1.0e-6;
+static constexpr double EPS_EWALD_SQR = 1.0e-12;
+using namespace EwaldConst;
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairBornCoulLongCSKokkos<DeviceType>::PairBornCoulLongCSKokkos(LAMMPS *lmp) : PairBornCoulLongCS(lmp)
+{
+  respa_enable = 0;
+
+  kokkosable = 1;
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = X_MASK | F_MASK | TYPE_MASK | Q_MASK | ENERGY_MASK | VIRIAL_MASK;
+  datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairBornCoulLongCSKokkos<DeviceType>::~PairBornCoulLongCSKokkos()
+{
+  if (copymode) return;
+
+  if (allocated) {
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->destroy_kokkos(k_cutsq,cutsq);
+    memoryKK->destroy_kokkos(k_cut_ljsq,cut_ljsq);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairBornCoulLongCSKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
+{
+  eflag = eflag_in;
+  vflag = vflag_in;
+
+  if (neighflag == FULL) no_virial_fdotr_compute = 1;
+
+  ev_init(eflag,vflag,0);
+
+  if (eflag_atom) {
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+    d_eatom = k_eatom.view<DeviceType>();
+  }
+  if (vflag_atom) {
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,"pair:vatom");
+    d_vatom = k_vatom.view<DeviceType>();
+  }
+
+  atomKK->sync(execution_space,datamask_read);
+  k_cutsq.template sync<DeviceType>();
+  k_cut_ljsq.template sync<DeviceType>();
+  k_params.template sync<DeviceType>();
+  if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
+  else atomKK->modified(execution_space,F_MASK);
+
+  x = atomKK->k_x.view<DeviceType>();
+  c_x = atomKK->k_x.view<DeviceType>();
+  f = atomKK->k_f.view<DeviceType>();
+  q = atomKK->k_q.view<DeviceType>();
+  type = atomKK->k_type.view<DeviceType>();
+  nlocal = atom->nlocal;
+  nall = atom->nlocal + atom->nghost;
+  special_lj[0] = static_cast<KK_FLOAT>(force->special_lj[0]);
+  special_lj[1] = static_cast<KK_FLOAT>(force->special_lj[1]);
+  special_lj[2] = static_cast<KK_FLOAT>(force->special_lj[2]);
+  special_lj[3] = static_cast<KK_FLOAT>(force->special_lj[3]);
+  special_coul[0] = static_cast<KK_FLOAT>(force->special_coul[0]);
+  special_coul[1] = static_cast<KK_FLOAT>(force->special_coul[1]);
+  special_coul[2] = static_cast<KK_FLOAT>(force->special_coul[2]);
+  special_coul[3] = static_cast<KK_FLOAT>(force->special_coul[3]);
+  qqrd2e = static_cast<KK_FLOAT>(force->qqrd2e);
+  newton_pair = force->newton_pair;
+
+  g_ewald_kk = static_cast<KK_FLOAT>(g_ewald);
+
+  copymode = 1;
+  EV_FLOAT ev;
+  if (ncoultablebits)
+    ev = pair_compute<PairBornCoulLongCSKokkos<DeviceType>,CoulLongTable<1>>
+      (this,(NeighListKokkos<DeviceType>*)list);
+  else
+    ev = pair_compute<PairBornCoulLongCSKokkos<DeviceType>,CoulLongTable<0>>
+      (this,(NeighListKokkos<DeviceType>*)list);
+
+  if (eflag) {
+    eng_vdwl += static_cast<double>(ev.evdwl);
+    eng_coul += static_cast<double>(ev.ecoul);
+  }
+
+  if (vflag_global) {
+    virial[0] += static_cast<double>(ev.v[0]);
+    virial[1] += static_cast<double>(ev.v[1]);
+    virial[2] += static_cast<double>(ev.v[2]);
+    virial[3] += static_cast<double>(ev.v[3]);
+    virial[4] += static_cast<double>(ev.v[4]);
+    virial[5] += static_cast<double>(ev.v[5]);
+  }
+
+  if (eflag_atom) {
+    k_eatom.template modify<DeviceType>();
+    k_eatom.sync_host();
+  }
+
+  if (vflag_atom) {
+    k_vatom.template modify<DeviceType>();
+    k_vatom.sync_host();
+  }
+
+  if (vflag_fdotr) pair_virial_fdotr_compute(this);
+
+  copymode = 0;
+}
+
+/* ----------------------------------------------------------------------
+   compute Born pair force between atoms i and j
+------------------------------------------------------------------------- */
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+KK_FLOAT PairBornCoulLongCSKokkos<DeviceType>::
+compute_fpair(const KK_FLOAT &rsq_in, const int & /*i*/, const int & /*j*/,
+              const int &itype, const int &jtype) const {
+  // r = 0 must stay finite here, exactly as in the CPU style, which adds
+  // EPSILON to rsq before evaluating either term of the pair
+
+  const KK_FLOAT rsq = rsq_in + static_cast<KK_FLOAT>(EPSILON);
+
+  const KK_FLOAT cut_ljsq = STACKPARAMS ? m_params[itype][jtype].cut_ljsq : params(itype,jtype).cut_ljsq;
+  if (rsq >= cut_ljsq) return static_cast<KK_FLOAT>(0.0);
+  const KK_FLOAT r2inv  = static_cast<KK_FLOAT>(1.0) / rsq;
+  const KK_FLOAT r6inv  = r2inv*r2inv*r2inv;
+  const KK_FLOAT r      = Kokkos::sqrt(rsq);
+  const KK_FLOAT rhoinv = STACKPARAMS ? m_params[itype][jtype].rhoinv : params(itype,jtype).rhoinv;
+  const KK_FLOAT sigma  = STACKPARAMS ? m_params[itype][jtype].sigma  : params(itype,jtype).sigma;
+  const KK_FLOAT born1  = STACKPARAMS ? m_params[itype][jtype].born1  : params(itype,jtype).born1;
+  const KK_FLOAT born2  = STACKPARAMS ? m_params[itype][jtype].born2  : params(itype,jtype).born2;
+  const KK_FLOAT born3  = STACKPARAMS ? m_params[itype][jtype].born3  : params(itype,jtype).born3;
+  const KK_FLOAT rexp   = Kokkos::exp((sigma - r) * rhoinv);
+  const KK_FLOAT forceborn = born1*r*rexp - born2*r6inv + born3*r2inv*r6inv;
+  return forceborn*r2inv;
+}
+
+/* ----------------------------------------------------------------------
+   compute Coulomb pair force between atoms i and j
+------------------------------------------------------------------------- */
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+KK_FLOAT PairBornCoulLongCSKokkos<DeviceType>::
+compute_fcoul(const KK_FLOAT &rsq, const int & /*i*/, const int &j,
+              const int & /*itype*/, const int & /*jtype*/,
+              const KK_FLOAT &factor_coul, const KK_FLOAT &qtmp) const {
+  const KK_FLOAT g_ewald_kk = static_cast<KK_FLOAT>(g_ewald);
+  const KK_FLOAT tabinnersq_kk = static_cast<KK_FLOAT>(tabinnersq);
+
+  // r = 0 must stay finite here; the special-bond factor removes the pair
+
+  const KK_FLOAT rsq_cs = rsq + static_cast<KK_FLOAT>(EPSILON);
+
+  if (Specialisation::DoTable && rsq_cs > tabinnersq_kk) {
+    union_int_float_t rsq_lookup;
+    rsq_lookup.f = rsq_cs;
+    const int itable = (rsq_lookup.i & ncoulmask) >> ncoulshiftbits;
+    const KK_FLOAT fraction = ((KK_FLOAT)rsq_lookup.f - d_rtable[itable]) * d_drtable[itable];
+    const KK_FLOAT table = d_ftable[itable] + fraction*d_dftable[itable];
+    KK_FLOAT forcecoul = qtmp*q[j] * table;
+    if (factor_coul < static_cast<KK_FLOAT>(1.0)) {
+      const KK_FLOAT ctable = d_ctable[itable] + fraction*d_dctable[itable];
+      const KK_FLOAT prefactor = qtmp*q[j] * ctable;
+      forcecoul -= (static_cast<KK_FLOAT>(1.0)-factor_coul)*prefactor;
+    }
+    return forcecoul/rsq_cs;
+  } else {
+    const KK_FLOAT r = Kokkos::sqrt(rsq_cs);
+
+    if (factor_coul < static_cast<KK_FLOAT>(1.0)) {
+
+      // a bonded core/shell pair needs the minimal separation EPS_EWALD added
+      // to both the prefactor and the Ewald argument to keep the approximation
+      // valid, and the 1/r^2 scaling adjusted to match
+
+      const KK_FLOAT reps = r + static_cast<KK_FLOAT>(EPS_EWALD);
+      const KK_FLOAT grij = g_ewald_kk * reps;
+      const KK_FLOAT expm2 = Kokkos::exp(-grij*grij);
+      const KK_FLOAT t = static_cast<KK_FLOAT>(1.0) /
+        (static_cast<KK_FLOAT>(1.0) + static_cast<KK_FLOAT>(EWALD_P_CS)*grij);
+      const KK_FLOAT u = static_cast<KK_FLOAT>(1.0) - t;
+      const KK_FLOAT erfc = t * (static_cast<KK_FLOAT>(1.0)+u*(static_cast<KK_FLOAT>(B0)+
+        u*(static_cast<KK_FLOAT>(B1)+u*(static_cast<KK_FLOAT>(B2)+u*(static_cast<KK_FLOAT>(B3)+
+        u*(static_cast<KK_FLOAT>(B4)+u*static_cast<KK_FLOAT>(B5))))))) * expm2;
+      const KK_FLOAT prefactor = qqrd2e * qtmp*q[j] / reps;
+      const KK_FLOAT forcecoul = prefactor * (erfc + static_cast<KK_FLOAT>(EWALD_F)*grij*expm2 -
+                                              (static_cast<KK_FLOAT>(1.0)-factor_coul));
+      return forcecoul / (rsq_cs + static_cast<KK_FLOAT>(EPS_EWALD_SQR));
+
+    } else {
+
+      const KK_FLOAT grij = g_ewald_kk * r;
+      const KK_FLOAT expm2 = Kokkos::exp(-grij*grij);
+      const KK_FLOAT t = static_cast<KK_FLOAT>(1.0) /
+        (static_cast<KK_FLOAT>(1.0) + static_cast<KK_FLOAT>(EWALD_P_CS)*grij);
+      const KK_FLOAT u = static_cast<KK_FLOAT>(1.0) - t;
+      const KK_FLOAT erfc = t * (static_cast<KK_FLOAT>(1.0)+u*(static_cast<KK_FLOAT>(B0)+
+        u*(static_cast<KK_FLOAT>(B1)+u*(static_cast<KK_FLOAT>(B2)+u*(static_cast<KK_FLOAT>(B3)+
+        u*(static_cast<KK_FLOAT>(B4)+u*static_cast<KK_FLOAT>(B5))))))) * expm2;
+      const KK_FLOAT prefactor = qqrd2e * qtmp*q[j] / r;
+      const KK_FLOAT forcecoul = prefactor * (erfc + static_cast<KK_FLOAT>(EWALD_F)*grij*expm2);
+      return forcecoul / rsq_cs;
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   compute Born pair energy between atoms i and j
+------------------------------------------------------------------------- */
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+KK_FLOAT PairBornCoulLongCSKokkos<DeviceType>::
+compute_evdwl(const KK_FLOAT &rsq_in, const int & /*i*/, const int & /*j*/,
+              const int &itype, const int &jtype) const {
+  // r = 0 must stay finite here, exactly as in the CPU style, which adds
+  // EPSILON to rsq before evaluating either term of the pair
+
+  const KK_FLOAT rsq = rsq_in + static_cast<KK_FLOAT>(EPSILON);
+
+  const KK_FLOAT cut_ljsq = STACKPARAMS ? m_params[itype][jtype].cut_ljsq : params(itype,jtype).cut_ljsq;
+  if (rsq >= cut_ljsq) return static_cast<KK_FLOAT>(0.0);
+  const KK_FLOAT r2inv  = static_cast<KK_FLOAT>(1.0) / rsq;
+  const KK_FLOAT r6inv  = r2inv*r2inv*r2inv;
+  const KK_FLOAT r      = Kokkos::sqrt(rsq);
+  const KK_FLOAT rhoinv = STACKPARAMS ? m_params[itype][jtype].rhoinv : params(itype,jtype).rhoinv;
+  const KK_FLOAT sigma  = STACKPARAMS ? m_params[itype][jtype].sigma  : params(itype,jtype).sigma;
+  const KK_FLOAT a      = STACKPARAMS ? m_params[itype][jtype].a      : params(itype,jtype).a;
+  const KK_FLOAT born2  = STACKPARAMS ? m_params[itype][jtype].born2  : params(itype,jtype).born2;
+  const KK_FLOAT born3  = STACKPARAMS ? m_params[itype][jtype].born3  : params(itype,jtype).born3;
+  const KK_FLOAT offset = STACKPARAMS ? m_params[itype][jtype].offset : params(itype,jtype).offset;
+  const KK_FLOAT rexp   = Kokkos::exp((sigma - r) * rhoinv);
+  // born2 = 6*c, born3 = 8*d
+  return a*rexp - (born2/static_cast<KK_FLOAT>(6.0))*r6inv
+         + (born3/static_cast<KK_FLOAT>(8.0))*r6inv*r2inv - offset;
+}
+
+/* ----------------------------------------------------------------------
+   compute Coulomb pair energy between atoms i and j
+------------------------------------------------------------------------- */
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+KK_FLOAT PairBornCoulLongCSKokkos<DeviceType>::
+compute_ecoul(const KK_FLOAT &rsq, const int & /*i*/, const int &j,
+              const int & /*itype*/, const int & /*jtype*/,
+              const KK_FLOAT &factor_coul, const KK_FLOAT &qtmp) const {
+  const KK_FLOAT g_ewald_kk = static_cast<KK_FLOAT>(g_ewald);
+  const KK_FLOAT tabinnersq_kk = static_cast<KK_FLOAT>(tabinnersq);
+
+  const KK_FLOAT rsq_cs = rsq + static_cast<KK_FLOAT>(EPSILON);
+
+  if (Specialisation::DoTable && rsq_cs > tabinnersq_kk) {
+    union_int_float_t rsq_lookup;
+    rsq_lookup.f = rsq_cs;
+    const int itable = (rsq_lookup.i & ncoulmask) >> ncoulshiftbits;
+    const KK_FLOAT fraction = ((KK_FLOAT)rsq_lookup.f - d_rtable[itable]) * d_drtable[itable];
+    const KK_FLOAT table = d_etable[itable] + fraction*d_detable[itable];
+    KK_FLOAT ecoul = qtmp*q[j] * table;
+    if (factor_coul < static_cast<KK_FLOAT>(1.0)) {
+      const KK_FLOAT ctable = d_ctable[itable] + fraction*d_dctable[itable];
+      const KK_FLOAT prefactor = qtmp*q[j] * ctable;
+      ecoul -= (static_cast<KK_FLOAT>(1.0)-factor_coul)*prefactor;
+    }
+    return ecoul;
+  } else {
+    const KK_FLOAT r = Kokkos::sqrt(rsq_cs);
+    const KK_FLOAT reps = (factor_coul < static_cast<KK_FLOAT>(1.0)) ?
+      r + static_cast<KK_FLOAT>(EPS_EWALD) : r;
+    {
+      const KK_FLOAT grij = g_ewald_kk * reps;
+      const KK_FLOAT expm2 = Kokkos::exp(-grij*grij);
+      const KK_FLOAT t = static_cast<KK_FLOAT>(1.0) /
+        (static_cast<KK_FLOAT>(1.0) + static_cast<KK_FLOAT>(EWALD_P_CS)*grij);
+      const KK_FLOAT u = static_cast<KK_FLOAT>(1.0) - t;
+      const KK_FLOAT erfc = t * (static_cast<KK_FLOAT>(1.0)+u*(static_cast<KK_FLOAT>(B0)+
+        u*(static_cast<KK_FLOAT>(B1)+u*(static_cast<KK_FLOAT>(B2)+u*(static_cast<KK_FLOAT>(B3)+
+        u*(static_cast<KK_FLOAT>(B4)+u*static_cast<KK_FLOAT>(B5))))))) * expm2;
+      const KK_FLOAT prefactor = qqrd2e * qtmp*q[j] / reps;
+      KK_FLOAT ecoul = prefactor * erfc;
+      if (factor_coul < static_cast<KK_FLOAT>(1.0))
+        ecoul -= (static_cast<KK_FLOAT>(1.0)-factor_coul)*prefactor;
+      return ecoul;
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairBornCoulLongCSKokkos<DeviceType>::allocate()
+{
+  PairBornCoulLongCS::allocate();
+
+  int n = atom->ntypes;
+  memory->destroy(cutsq);
+  memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
+  d_cutsq = k_cutsq.template view<DeviceType>();
+
+  memory->destroy(cut_ljsq);
+  memoryKK->create_kokkos(k_cut_ljsq,cut_ljsq,n+1,n+1,"pair:cut_ljsq");
+  d_cut_ljsq = k_cut_ljsq.template view<DeviceType>();
+
+  d_cut_coulsq = typename AT::t_kkfloat_2d("pair:cut_coulsq",n+1,n+1);
+
+  k_params = Kokkos::DualView<params_born_coul_long**,Kokkos::LayoutRight,DeviceType>("PairBornCoulLongCS::params",n+1,n+1);
+  params = k_params.template view<DeviceType>();
+}
+
+template<class DeviceType>
+void PairBornCoulLongCSKokkos<DeviceType>::init_tables(double cut_coul, double *cut_respa)
+{
+  Pair::init_tables(cut_coul,cut_respa);
+
+  typedef typename AT::t_kkfloat_1d table_type;
+  typedef HAT::t_kkfloat_1d host_table_type;
+
+  int ntable = 1;
+  for (int i = 0; i < ncoultablebits; i++) ntable *= 2;
+
+  tabinnersq_kk = static_cast<KK_FLOAT>(tabinnersq);
+
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+  for (int i = 0; i < ntable; i++) h_table(i) = static_cast<KK_FLOAT>(rtable[i]);
+  Kokkos::deep_copy(d_table,h_table);
+  d_rtable = d_table;
+  }
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+  for (int i = 0; i < ntable; i++) h_table(i) = static_cast<KK_FLOAT>(drtable[i]);
+  Kokkos::deep_copy(d_table,h_table);
+  d_drtable = d_table;
+  }
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+  for (int i = 0; i < ntable; i++) h_table(i) = static_cast<KK_FLOAT>(ftable[i]);
+  Kokkos::deep_copy(d_table,h_table);
+  d_ftable = d_table;
+  }
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+  for (int i = 0; i < ntable; i++) h_table(i) = static_cast<KK_FLOAT>(dftable[i]);
+  Kokkos::deep_copy(d_table,h_table);
+  d_dftable = d_table;
+  }
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+  for (int i = 0; i < ntable; i++) h_table(i) = static_cast<KK_FLOAT>(ctable[i]);
+  Kokkos::deep_copy(d_table,h_table);
+  d_ctable = d_table;
+  }
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+  for (int i = 0; i < ntable; i++) h_table(i) = static_cast<KK_FLOAT>(dctable[i]);
+  Kokkos::deep_copy(d_table,h_table);
+  d_dctable = d_table;
+  }
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+  for (int i = 0; i < ntable; i++) h_table(i) = static_cast<KK_FLOAT>(etable[i]);
+  Kokkos::deep_copy(d_table,h_table);
+  d_etable = d_table;
+  }
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+  for (int i = 0; i < ntable; i++) h_table(i) = static_cast<KK_FLOAT>(detable[i]);
+  Kokkos::deep_copy(d_table,h_table);
+  d_detable = d_table;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairBornCoulLongCSKokkos<DeviceType>::init_style()
+{
+  PairBornCoulLongCS::init_style();
+
+  Kokkos::deep_copy(d_cut_coulsq,static_cast<KK_FLOAT>(cut_coulsq));
+
+  if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) {
+    int respa = 0;
+    if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
+    if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
+    if (respa) error->all(FLERR,"Cannot use Kokkos pair style with rRESPA inner/middle");
+  }
+
+  neighflag = lmp->kokkos->neighflag;
+  auto request = neighbor->find_request(this);
+  request->set_kokkos_host(std::is_same_v<DeviceType,LMPHostType> &&
+                           !std::is_same_v<DeviceType,LMPDeviceType>);
+  request->set_kokkos_device(std::is_same_v<DeviceType,LMPDeviceType>);
+  if (neighflag == FULL) request->enable_full();
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+double PairBornCoulLongCSKokkos<DeviceType>::init_one(int i, int j)
+{
+  double cutone = PairBornCoulLongCS::init_one(i,j);
+  double cut_ljsqm = cut_ljsq[i][j];
+
+  k_params.view_host()(i,j).a        = static_cast<KK_FLOAT>(a[i][j]);
+  k_params.view_host()(i,j).rhoinv   = static_cast<KK_FLOAT>(rhoinv[i][j]);
+  k_params.view_host()(i,j).sigma    = static_cast<KK_FLOAT>(sigma[i][j]);
+  k_params.view_host()(i,j).born1    = static_cast<KK_FLOAT>(born1[i][j]);
+  k_params.view_host()(i,j).born2    = static_cast<KK_FLOAT>(born2[i][j]);
+  k_params.view_host()(i,j).born3    = static_cast<KK_FLOAT>(born3[i][j]);
+  k_params.view_host()(i,j).offset   = static_cast<KK_FLOAT>(offset[i][j]);
+  k_params.view_host()(i,j).cut_ljsq  = static_cast<KK_FLOAT>(cut_ljsqm);
+  k_params.view_host()(i,j).cut_coulsq = static_cast<KK_FLOAT>(cut_coulsq);
+  k_params.view_host()(i,j).cutsq   = static_cast<KK_FLOAT>(cutone*cutone);
+
+  k_params.view_host()(j,i) = k_params.view_host()(i,j);
+  if (i<MAX_TYPES_STACKPARAMS+1 && j<MAX_TYPES_STACKPARAMS+1) {
+    m_params[i][j] = m_params[j][i] = k_params.view_host()(i,j);
+    m_cutsq[j][i] = m_cutsq[i][j] = static_cast<KK_FLOAT>(cutone*cutone);
+    m_cut_ljsq[j][i] = m_cut_ljsq[i][j] = static_cast<KK_FLOAT>(cut_ljsqm);
+    m_cut_coulsq[j][i] = m_cut_coulsq[i][j] = static_cast<KK_FLOAT>(cut_coulsq);
+  }
+
+  k_cutsq.view_host()(i,j) = k_cutsq.view_host()(j,i) = cutone*cutone;
+  k_cutsq.modify_host();
+  k_cut_ljsq.view_host()(i,j) = k_cut_ljsq.view_host()(j,i) = cut_ljsqm;
+  k_cut_ljsq.modify_host();
+  k_params.modify_host();
+
+  return cutone;
+}
+
+namespace LAMMPS_NS {
+template class PairBornCoulLongCSKokkos<LMPDeviceType>;
+#ifdef LMP_KOKKOS_GPU
+template class PairBornCoulLongCSKokkos<LMPHostType>;
+#endif
+}
diff --git a/src/KOKKOS/pair_born_coul_long_cs_kokkos.h b/src/KOKKOS/pair_born_coul_long_cs_kokkos.h
new file mode 100644
index 00000000000..c0b38888db4
--- /dev/null
+++ b/src/KOKKOS/pair_born_coul_long_cs_kokkos.h
@@ -0,0 +1,162 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+// clang-format off
+PairStyle(born/coul/long/cs/kk,PairBornCoulLongCSKokkos<LMPDeviceType>);
+PairStyle(born/coul/long/cs/kk/device,PairBornCoulLongCSKokkos<LMPDeviceType>);
+PairStyle(born/coul/long/cs/kk/host,PairBornCoulLongCSKokkos<LMPHostType>);
+// clang-format on
+#else
+
+// clang-format off
+#ifndef LMP_PAIR_BORN_COUL_LONG_CS_KOKKOS_H
+#define LMP_PAIR_BORN_COUL_LONG_CS_KOKKOS_H
+
+#include "pair_kokkos.h"
+#include "pair_born_coul_long_cs.h"
+#include "neigh_list_kokkos.h"
+
+namespace LAMMPS_NS {
+
+template<class DeviceType>
+class PairBornCoulLongCSKokkos : public PairBornCoulLongCS {
+ public:
+  enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF};
+  enum {COUL_FLAG=1};
+  typedef DeviceType device_type;
+  typedef ArrayTypes<DeviceType> AT;
+  PairBornCoulLongCSKokkos(class LAMMPS *);
+  ~PairBornCoulLongCSKokkos() override;
+
+  void compute(int, int) override;
+
+  void init_tables(double cut_coul, double *cut_respa) override;
+  void init_style() override;
+  double init_one(int, int) override;
+
+  struct params_born_coul_long{
+// NOLINTNEXTLINE
+    KOKKOS_INLINE_FUNCTION
+    params_born_coul_long() {cutsq=0;cut_ljsq=0;cut_coulsq=0;
+                             a=0;rhoinv=0;sigma=0;born1=0;born2=0;born3=0;offset=0;};
+// NOLINTNEXTLINE
+    KOKKOS_INLINE_FUNCTION
+    params_born_coul_long(int /*i*/) {cutsq=0;cut_ljsq=0;cut_coulsq=0;
+                             a=0;rhoinv=0;sigma=0;born1=0;born2=0;born3=0;offset=0;};
+    KK_FLOAT cutsq,cut_ljsq,cut_coulsq;
+    KK_FLOAT a,rhoinv,sigma,born1,born2,born3,offset;
+  };
+
+ protected:
+  template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  KK_FLOAT compute_fpair(const KK_FLOAT& rsq, const int& i, const int&j,
+                        const int& itype, const int& jtype) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  KK_FLOAT compute_fcoul(const KK_FLOAT& rsq, const int& i, const int&j, const int& itype,
+                        const int& jtype, const KK_FLOAT& factor_coul, const KK_FLOAT& qtmp) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  KK_FLOAT compute_evdwl(const KK_FLOAT& rsq, const int& i, const int&j,
+                        const int& itype, const int& jtype) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  KK_FLOAT compute_ecoul(const KK_FLOAT& rsq, const int& i, const int&j,
+                        const int& itype, const int& jtype,
+                        const KK_FLOAT& factor_coul, const KK_FLOAT& qtmp) const;
+
+  Kokkos::DualView<params_born_coul_long**,Kokkos::LayoutRight,DeviceType> k_params;
+  typename Kokkos::DualView<params_born_coul_long**,
+    Kokkos::LayoutRight,DeviceType>::t_dev_const_um params;
+  params_born_coul_long m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+
+  KK_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  KK_FLOAT m_cut_ljsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  KK_FLOAT m_cut_coulsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  typename AT::t_kkfloat_1d_3_lr_randomread x;
+  typename AT::t_kkfloat_1d_3_lr c_x;
+  typename AT::t_kkacc_1d_3 f;
+  typename AT::t_int_1d_randomread type;
+  typename AT::t_kkfloat_1d_randomread q;
+
+  DAT::ttransform_kkacc_1d k_eatom;
+  DAT::ttransform_kkacc_1d_6 k_vatom;
+  typename AT::t_kkacc_1d d_eatom;
+  typename AT::t_kkacc_1d_6 d_vatom;
+
+  int newton_pair;
+
+  DAT::ttransform_kkfloat_2d k_cutsq;
+  typename AT::t_kkfloat_2d d_cutsq;
+  DAT::ttransform_kkfloat_2d k_cut_ljsq;
+  typename AT::t_kkfloat_2d d_cut_ljsq;
+  typename AT::t_kkfloat_2d d_cut_coulsq;
+
+  typename AT::t_kkfloat_1d_randomread
+    d_rtable, d_drtable, d_ftable, d_dftable,
+    d_ctable, d_dctable, d_etable, d_detable;
+
+  int neighflag;
+  int nlocal,nall,eflag,vflag;
+
+  KK_FLOAT special_coul[4];
+  KK_FLOAT special_lj[4];
+  KK_FLOAT qqrd2e;
+  KK_FLOAT g_ewald_kk;
+  KK_FLOAT tabinnersq_kk;
+
+  void allocate() override;
+  friend struct PairComputeFunctor<PairBornCoulLongCSKokkos,FULL,true,0,CoulLongTable<1>>;
+  friend struct PairComputeFunctor<PairBornCoulLongCSKokkos,FULL,true,1,CoulLongTable<1>>;
+  friend struct PairComputeFunctor<PairBornCoulLongCSKokkos,HALF,true,0,CoulLongTable<1>>;
+  friend struct PairComputeFunctor<PairBornCoulLongCSKokkos,HALFTHREAD,true,0,CoulLongTable<1>>;
+  friend struct PairComputeFunctor<PairBornCoulLongCSKokkos,FULL,false,0,CoulLongTable<1>>;
+  friend struct PairComputeFunctor<PairBornCoulLongCSKokkos,FULL,false,1,CoulLongTable<1>>;
+  friend struct PairComputeFunctor<PairBornCoulLongCSKokkos,HALF,false,0,CoulLongTable<1>>;
+  friend struct PairComputeFunctor<PairBornCoulLongCSKokkos,HALFTHREAD,false,0,CoulLongTable<1>>;
+  friend EV_FLOAT pair_compute_neighlist<PairBornCoulLongCSKokkos,FULL,0,CoulLongTable<1>>(PairBornCoulLongCSKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairBornCoulLongCSKokkos,FULL,1,CoulLongTable<1>>(PairBornCoulLongCSKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairBornCoulLongCSKokkos,HALF,0,CoulLongTable<1>>(PairBornCoulLongCSKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairBornCoulLongCSKokkos,HALFTHREAD,0,CoulLongTable<1>>(PairBornCoulLongCSKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute<PairBornCoulLongCSKokkos,CoulLongTable<1>>(PairBornCoulLongCSKokkos*,
+                                                            NeighListKokkos<DeviceType>*);
+  friend struct PairComputeFunctor<PairBornCoulLongCSKokkos,FULL,true,0,CoulLongTable<0>>;
+  friend struct PairComputeFunctor<PairBornCoulLongCSKokkos,FULL,true,1,CoulLongTable<0>>;
+  friend struct PairComputeFunctor<PairBornCoulLongCSKokkos,HALF,true,0,CoulLongTable<0>>;
+  friend struct PairComputeFunctor<PairBornCoulLongCSKokkos,HALFTHREAD,true,0,CoulLongTable<0>>;
+  friend struct PairComputeFunctor<PairBornCoulLongCSKokkos,FULL,false,0,CoulLongTable<0>>;
+  friend struct PairComputeFunctor<PairBornCoulLongCSKokkos,FULL,false,1,CoulLongTable<0>>;
+  friend struct PairComputeFunctor<PairBornCoulLongCSKokkos,HALF,false,0,CoulLongTable<0>>;
+  friend struct PairComputeFunctor<PairBornCoulLongCSKokkos,HALFTHREAD,false,0,CoulLongTable<0>>;
+  friend EV_FLOAT pair_compute_neighlist<PairBornCoulLongCSKokkos,FULL,0,CoulLongTable<0>>(PairBornCoulLongCSKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairBornCoulLongCSKokkos,FULL,1,CoulLongTable<0>>(PairBornCoulLongCSKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairBornCoulLongCSKokkos,HALF,0,CoulLongTable<0>>(PairBornCoulLongCSKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairBornCoulLongCSKokkos,HALFTHREAD,0,CoulLongTable<0>>(PairBornCoulLongCSKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute<PairBornCoulLongCSKokkos,CoulLongTable<0>>(PairBornCoulLongCSKokkos*,
+                                                            NeighListKokkos<DeviceType>*);
+  friend void pair_virial_fdotr_compute<PairBornCoulLongCSKokkos>(PairBornCoulLongCSKokkos*);
+};
+
+}
+
+#endif
+#endif
diff --git a/src/KOKKOS/pair_born_coul_wolf_cs_kokkos.cpp b/src/KOKKOS/pair_born_coul_wolf_cs_kokkos.cpp
new file mode 100644
index 00000000000..46fd72f7733
--- /dev/null
+++ b/src/KOKKOS/pair_born_coul_wolf_cs_kokkos.cpp
@@ -0,0 +1,382 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "pair_born_coul_wolf_cs_kokkos.h"
+
+#include "atom_kokkos.h"
+#include "atom_masks.h"
+#include "error.h"
+#include "force.h"
+#include "kokkos.h"
+#include "math_const.h"
+#include "memory_kokkos.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "neighbor.h"
+#include "respa.h"
+#include "update.h"
+
+#include <cmath>
+
+using namespace LAMMPS_NS;
+
+// a minimal separation so that r = 0 core/shell pairs stay finite until the
+// special-bond factor removes them, taken verbatim from the CPU style
+
+static constexpr double EPSILON = 1.0e-20;
+using MathConst::MY_PIS;
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairBornCoulWolfCSKokkos<DeviceType>::PairBornCoulWolfCSKokkos(LAMMPS *lmp)
+  : PairBornCoulWolfCS(lmp)
+{
+  respa_enable = 0;
+
+  kokkosable = 1;
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = X_MASK | F_MASK | TYPE_MASK | Q_MASK | ENERGY_MASK | VIRIAL_MASK;
+  datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairBornCoulWolfCSKokkos<DeviceType>::~PairBornCoulWolfCSKokkos()
+{
+  if (copymode) return;
+
+  if (allocated) {
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->destroy_kokkos(k_cutsq,cutsq);
+    memoryKK->destroy_kokkos(k_cut_ljsq,cut_ljsq);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairBornCoulWolfCSKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
+{
+  eflag = eflag_in;
+  vflag = vflag_in;
+
+  if (neighflag == FULL) no_virial_fdotr_compute = 1;
+
+  ev_init(eflag,vflag,0);
+
+  if (eflag_atom) {
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+    d_eatom = k_eatom.view<DeviceType>();
+  }
+  if (vflag_atom) {
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,"pair:vatom");
+    d_vatom = k_vatom.view<DeviceType>();
+  }
+
+  atomKK->sync(execution_space,datamask_read);
+  k_cutsq.template sync<DeviceType>();
+  k_cut_ljsq.template sync<DeviceType>();
+  k_params.template sync<DeviceType>();
+  if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
+  else atomKK->modified(execution_space,F_MASK);
+
+  // Wolf self-energy shift factors (computed on host, used as scalars in kernel)
+  m_alf = static_cast<KK_FLOAT>(alf);
+  e_shift = static_cast<KK_FLOAT>(erfc(alf*cut_coul)/cut_coul);
+  f_shift = static_cast<KK_FLOAT>(-(static_cast<double>(e_shift) + 2.0*alf/MY_PIS *
+            exp(-alf*alf*cut_coul*cut_coul)) / cut_coul);
+
+  x = atomKK->k_x.view<DeviceType>();
+  c_x = atomKK->k_x.view<DeviceType>();
+  f = atomKK->k_f.view<DeviceType>();
+  q = atomKK->k_q.view<DeviceType>();
+  type = atomKK->k_type.view<DeviceType>();
+  nlocal = atom->nlocal;
+  nall = atom->nlocal + atom->nghost;
+  special_lj[0] = static_cast<KK_FLOAT>(force->special_lj[0]);
+  special_lj[1] = static_cast<KK_FLOAT>(force->special_lj[1]);
+  special_lj[2] = static_cast<KK_FLOAT>(force->special_lj[2]);
+  special_lj[3] = static_cast<KK_FLOAT>(force->special_lj[3]);
+  special_coul[0] = static_cast<KK_FLOAT>(force->special_coul[0]);
+  special_coul[1] = static_cast<KK_FLOAT>(force->special_coul[1]);
+  special_coul[2] = static_cast<KK_FLOAT>(force->special_coul[2]);
+  special_coul[3] = static_cast<KK_FLOAT>(force->special_coul[3]);
+  qqrd2e = static_cast<KK_FLOAT>(force->qqrd2e);
+  newton_pair = force->newton_pair;
+
+  // Wolf self-energy per atom
+  for (int i = 0; i < nlocal; i++) {
+    double qisq = atom->q[i]*atom->q[i];
+    eng_coul += -(static_cast<double>(e_shift)/2.0 + static_cast<double>(m_alf)/MY_PIS) * qisq * static_cast<double>(qqrd2e);
+  }
+
+  EV_FLOAT ev;
+
+  copymode = 1;
+
+  ev = pair_compute<PairBornCoulWolfCSKokkos<DeviceType>,void>
+    (this,(NeighListKokkos<DeviceType>*)list);
+
+  if (eflag) {
+    eng_vdwl += static_cast<double>(ev.evdwl);
+    eng_coul += static_cast<double>(ev.ecoul);
+  }
+  if (vflag_global) {
+    virial[0] += static_cast<double>(ev.v[0]);
+    virial[1] += static_cast<double>(ev.v[1]);
+    virial[2] += static_cast<double>(ev.v[2]);
+    virial[3] += static_cast<double>(ev.v[3]);
+    virial[4] += static_cast<double>(ev.v[4]);
+    virial[5] += static_cast<double>(ev.v[5]);
+  }
+
+  if (eflag_atom) {
+    k_eatom.template modify<DeviceType>();
+    k_eatom.sync_host();
+    // Add Wolf self-energy to per-atom energy after device sync
+    for (int i = 0; i < nlocal; i++) {
+      double qisq = atom->q[i]*atom->q[i];
+      eatom[i] += -(static_cast<double>(e_shift)/2.0 + static_cast<double>(m_alf)/MY_PIS) * qisq * static_cast<double>(qqrd2e);
+    }
+  }
+
+  if (vflag_atom) {
+    k_vatom.template modify<DeviceType>();
+    k_vatom.sync_host();
+  }
+
+  if (vflag_fdotr) pair_virial_fdotr_compute(this);
+
+  copymode = 0;
+}
+
+/* ----------------------------------------------------------------------
+   Born VdW force
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+KK_FLOAT PairBornCoulWolfCSKokkos<DeviceType>::
+compute_fpair(const KK_FLOAT& rsq_in, const int& /*i*/, const int& /*j*/,
+              const int& itype, const int& jtype) const
+{
+  // r = 0 must stay finite here, exactly as in the CPU style, which adds
+  // EPSILON to rsq before evaluating either term of the pair
+
+  const KK_FLOAT rsq = rsq_in + static_cast<KK_FLOAT>(EPSILON);
+
+  const KK_FLOAT r2inv = static_cast<KK_FLOAT>(1.0)/rsq;
+  const KK_FLOAT r6inv = r2inv*r2inv*r2inv;
+  const KK_FLOAT r = Kokkos::sqrt(rsq);
+  const KK_FLOAT rhoinv = STACKPARAMS ? m_params[itype][jtype].rhoinv : params(itype,jtype).rhoinv;
+  const KK_FLOAT sigma  = STACKPARAMS ? m_params[itype][jtype].sigma  : params(itype,jtype).sigma;
+  const KK_FLOAT born1  = STACKPARAMS ? m_params[itype][jtype].born1  : params(itype,jtype).born1;
+  const KK_FLOAT born2  = STACKPARAMS ? m_params[itype][jtype].born2  : params(itype,jtype).born2;
+  const KK_FLOAT born3  = STACKPARAMS ? m_params[itype][jtype].born3  : params(itype,jtype).born3;
+  const KK_FLOAT rexp = Kokkos::exp((sigma - r) * rhoinv);
+  const KK_FLOAT forceborn = born1*r*rexp - born2*r6inv + born3*r2inv*r6inv;
+  return forceborn*r2inv;
+}
+
+/* ----------------------------------------------------------------------
+   Wolf Coulomb force
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+KK_FLOAT PairBornCoulWolfCSKokkos<DeviceType>::
+compute_fcoul(const KK_FLOAT& rsq_in, const int& /*i*/, const int& j,
+              const int& /*itype*/, const int& /*jtype*/,
+              const KK_FLOAT& factor_coul, const KK_FLOAT& qtmp) const
+{
+  // r = 0 must stay finite here, exactly as in the CPU style, which adds
+  // EPSILON to rsq before evaluating either term of the pair
+
+  const KK_FLOAT rsq = rsq_in + static_cast<KK_FLOAT>(EPSILON);
+
+  const KK_FLOAT r2inv = static_cast<KK_FLOAT>(1.0)/rsq;
+  const KK_FLOAT r = Kokkos::sqrt(rsq);
+  const KK_FLOAT prefactor = qqrd2e * qtmp * q(j) / r;
+  const KK_FLOAT erfcc = Kokkos::erfc(m_alf*r);
+  const KK_FLOAT erfcd = Kokkos::exp(-m_alf*m_alf*rsq);
+  const KK_FLOAT dvdrr = (erfcc*r2inv + static_cast<KK_FLOAT>(2.0)*m_alf/static_cast<KK_FLOAT>(MY_PIS) * erfcd/r) + f_shift;
+  KK_FLOAT forcecoul = dvdrr * rsq * prefactor;
+  if (factor_coul < static_cast<KK_FLOAT>(1.0)) forcecoul -= (static_cast<KK_FLOAT>(1.0)-factor_coul)*prefactor;
+  return forcecoul * r2inv;
+}
+
+/* ----------------------------------------------------------------------
+   Born VdW energy
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+KK_FLOAT PairBornCoulWolfCSKokkos<DeviceType>::
+compute_evdwl(const KK_FLOAT& rsq_in, const int& /*i*/, const int& /*j*/,
+               const int& itype, const int& jtype) const
+{
+  // r = 0 must stay finite here, exactly as in the CPU style, which adds
+  // EPSILON to rsq before evaluating either term of the pair
+
+  const KK_FLOAT rsq = rsq_in + static_cast<KK_FLOAT>(EPSILON);
+
+  const KK_FLOAT r2inv = static_cast<KK_FLOAT>(1.0)/rsq;
+  const KK_FLOAT r6inv = r2inv*r2inv*r2inv;
+  const KK_FLOAT r = Kokkos::sqrt(rsq);
+  const KK_FLOAT rhoinv = STACKPARAMS ? m_params[itype][jtype].rhoinv : params(itype,jtype).rhoinv;
+  const KK_FLOAT sigma  = STACKPARAMS ? m_params[itype][jtype].sigma  : params(itype,jtype).sigma;
+  const KK_FLOAT a      = STACKPARAMS ? m_params[itype][jtype].a      : params(itype,jtype).a;
+  const KK_FLOAT c      = STACKPARAMS ? m_params[itype][jtype].c      : params(itype,jtype).c;
+  const KK_FLOAT d      = STACKPARAMS ? m_params[itype][jtype].d      : params(itype,jtype).d;
+  const KK_FLOAT offset = STACKPARAMS ? m_params[itype][jtype].offset : params(itype,jtype).offset;
+  const KK_FLOAT rexp = Kokkos::exp((sigma - r) * rhoinv);
+  return a*rexp - c*r6inv + d*r6inv*r2inv - offset;
+}
+
+/* ----------------------------------------------------------------------
+   Wolf Coulomb energy
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+KK_FLOAT PairBornCoulWolfCSKokkos<DeviceType>::
+compute_ecoul(const KK_FLOAT& rsq_in, const int& /*i*/, const int& j,
+               const int& /*itype*/, const int& /*jtype*/,
+               const KK_FLOAT& factor_coul, const KK_FLOAT& qtmp) const
+{
+  // r = 0 must stay finite here, exactly as in the CPU style, which adds
+  // EPSILON to rsq before evaluating either term of the pair
+
+  const KK_FLOAT rsq = rsq_in + static_cast<KK_FLOAT>(EPSILON);
+
+  const KK_FLOAT r = Kokkos::sqrt(rsq);
+  const KK_FLOAT prefactor = qqrd2e * qtmp * q(j) / r;
+  const KK_FLOAT erfcc = Kokkos::erfc(m_alf*r);
+  KK_FLOAT ecoul = (erfcc - e_shift*r) * prefactor;
+  if (factor_coul < static_cast<KK_FLOAT>(1.0)) ecoul -= (static_cast<KK_FLOAT>(1.0)-factor_coul)*prefactor;
+  return ecoul;
+}
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairBornCoulWolfCSKokkos<DeviceType>::allocate()
+{
+  PairBornCoulWolfCS::allocate();
+
+  int n = atom->ntypes;
+
+  memory->destroy(cutsq);
+  memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
+  d_cutsq = k_cutsq.template view<DeviceType>();
+
+  memory->destroy(cut_ljsq);
+  memoryKK->create_kokkos(k_cut_ljsq,cut_ljsq,n+1,n+1,"pair:cut_ljsq");
+  d_cut_ljsq = k_cut_ljsq.template view<DeviceType>();
+
+  d_cut_coulsq = typename AT::t_kkfloat_2d("pair:cut_coulsq",n+1,n+1);
+
+  k_params = Kokkos::DualView<params_born_wolf**,Kokkos::LayoutRight,DeviceType>(
+    "PairBornCoulWolfCS::params",n+1,n+1);
+  params = k_params.template view<DeviceType>();
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairBornCoulWolfCSKokkos<DeviceType>::init_style()
+{
+  PairBornCoulWolfCS::init_style();
+
+  Kokkos::deep_copy(d_cut_coulsq,static_cast<KK_FLOAT>(cut_coulsq));
+
+  if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) {
+    int respa = 0;
+    if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
+    if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
+    if (respa)
+      error->all(FLERR,"Cannot use Kokkos pair style with rRESPA inner/middle");
+  }
+
+  neighflag = lmp->kokkos->neighflag;
+  auto request = neighbor->find_request(this);
+  request->set_kokkos_host(std::is_same_v<DeviceType,LMPHostType> &&
+                           !std::is_same_v<DeviceType,LMPDeviceType>);
+  request->set_kokkos_device(std::is_same_v<DeviceType,LMPDeviceType>);
+  if (neighflag == FULL) request->enable_full();
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+double PairBornCoulWolfCSKokkos<DeviceType>::init_one(int i, int j)
+{
+  double cutone = PairBornCoulWolfCS::init_one(i,j);
+  double cut_ljsqm = cut_ljsq[i][j];
+
+  k_params.view_host()(i,j).a       = static_cast<KK_FLOAT>(a[i][j]);
+  k_params.view_host()(i,j).c       = static_cast<KK_FLOAT>(c[i][j]);
+  k_params.view_host()(i,j).d       = static_cast<KK_FLOAT>(d[i][j]);
+  k_params.view_host()(i,j).sigma   = static_cast<KK_FLOAT>(sigma[i][j]);
+  k_params.view_host()(i,j).rhoinv  = static_cast<KK_FLOAT>(rhoinv[i][j]);
+  k_params.view_host()(i,j).born1   = static_cast<KK_FLOAT>(born1[i][j]);
+  k_params.view_host()(i,j).born2   = static_cast<KK_FLOAT>(born2[i][j]);
+  k_params.view_host()(i,j).born3   = static_cast<KK_FLOAT>(born3[i][j]);
+  k_params.view_host()(i,j).offset  = static_cast<KK_FLOAT>(offset[i][j]);
+  k_params.view_host()(i,j).cut_ljsq  = static_cast<KK_FLOAT>(cut_ljsqm);
+  k_params.view_host()(i,j).cut_coulsq = static_cast<KK_FLOAT>(cut_coulsq);
+
+  k_params.view_host()(j,i) = k_params.view_host()(i,j);
+  if (i<MAX_TYPES_STACKPARAMS+1 && j<MAX_TYPES_STACKPARAMS+1) {
+    m_params[i][j] = m_params[j][i] = k_params.view_host()(i,j);
+    m_cutsq[j][i] = m_cutsq[i][j] = static_cast<KK_FLOAT>(cutone*cutone);
+    m_cut_ljsq[j][i] = m_cut_ljsq[i][j] = static_cast<KK_FLOAT>(cut_ljsqm);
+    m_cut_coulsq[j][i] = m_cut_coulsq[i][j] = static_cast<KK_FLOAT>(cut_coulsq);
+  }
+
+  k_cutsq.view_host()(i,j) = k_cutsq.view_host()(j,i) = cutone*cutone;
+  k_cutsq.modify_host();
+  k_cut_ljsq.view_host()(i,j) = k_cut_ljsq.view_host()(j,i) = cut_ljsqm;
+  k_cut_ljsq.modify_host();
+  k_params.modify_host();
+
+  return cutone;
+}
+
+namespace LAMMPS_NS {
+template class PairBornCoulWolfCSKokkos<LMPDeviceType>;
+#ifdef LMP_KOKKOS_GPU
+template class PairBornCoulWolfCSKokkos<LMPHostType>;
+#endif
+}
diff --git a/src/KOKKOS/pair_born_coul_wolf_cs_kokkos.h b/src/KOKKOS/pair_born_coul_wolf_cs_kokkos.h
new file mode 100644
index 00000000000..08a7b68d8b1
--- /dev/null
+++ b/src/KOKKOS/pair_born_coul_wolf_cs_kokkos.h
@@ -0,0 +1,145 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+// clang-format off
+PairStyle(born/coul/wolf/cs/kk,PairBornCoulWolfCSKokkos<LMPDeviceType>);
+PairStyle(born/coul/wolf/cs/kk/device,PairBornCoulWolfCSKokkos<LMPDeviceType>);
+PairStyle(born/coul/wolf/cs/kk/host,PairBornCoulWolfCSKokkos<LMPHostType>);
+// clang-format on
+#else
+
+// clang-format off
+#ifndef LMP_PAIR_BORN_COUL_WOLF_CS_KOKKOS_H
+#define LMP_PAIR_BORN_COUL_WOLF_CS_KOKKOS_H
+
+#include "pair_kokkos.h"
+#include "pair_born_coul_wolf_cs.h"
+#include "neigh_list_kokkos.h"
+
+namespace LAMMPS_NS {
+
+template<class DeviceType>
+class PairBornCoulWolfCSKokkos : public PairBornCoulWolfCS {
+ public:
+  enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF};
+  enum {COUL_FLAG=1};
+  typedef DeviceType device_type;
+  typedef ArrayTypes<DeviceType> AT;
+  PairBornCoulWolfCSKokkos(class LAMMPS *);
+  ~PairBornCoulWolfCSKokkos() override;
+
+  void compute(int, int) override;
+  void init_style() override;
+  double init_one(int, int) override;
+
+  struct params_born_wolf {
+// NOLINTNEXTLINE
+    KOKKOS_INLINE_FUNCTION
+    params_born_wolf() {cutsq=0;a=0;c=0;d=0;sigma=0;rhoinv=0;born1=0;born2=0;born3=0;
+                        offset=0;cut_ljsq=0;cut_coulsq=0;};
+// NOLINTNEXTLINE
+    KOKKOS_INLINE_FUNCTION
+    params_born_wolf(int /*i*/) {cutsq=0;a=0;c=0;d=0;sigma=0;rhoinv=0;born1=0;born2=0;born3=0;
+                                 offset=0;cut_ljsq=0;cut_coulsq=0;};
+    KK_FLOAT cutsq,a,c,d,sigma,rhoinv,born1,born2,born3,offset,cut_ljsq,cut_coulsq;
+  };
+
+ protected:
+  template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  KK_FLOAT compute_fpair(const KK_FLOAT& rsq, const int& i, const int& j,
+                         const int& itype, const int& jtype) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  KK_FLOAT compute_fcoul(const KK_FLOAT& rsq, const int& i, const int& j,
+                         const int& itype, const int& jtype,
+                         const KK_FLOAT& factor_coul, const KK_FLOAT& qtmp) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  KK_FLOAT compute_evdwl(const KK_FLOAT& rsq, const int& i, const int& j,
+                          const int& itype, const int& jtype) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  KK_FLOAT compute_ecoul(const KK_FLOAT& rsq, const int& i, const int& j,
+                          const int& itype, const int& jtype,
+                          const KK_FLOAT& factor_coul, const KK_FLOAT& qtmp) const;
+
+  Kokkos::DualView<params_born_wolf**,Kokkos::LayoutRight,DeviceType> k_params;
+  typename Kokkos::DualView<params_born_wolf**,
+    Kokkos::LayoutRight,DeviceType>::t_dev_const_um params;
+  params_born_wolf m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+
+  KK_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  KK_FLOAT m_cut_ljsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  KK_FLOAT m_cut_coulsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  typename AT::t_kkfloat_1d_3_lr_randomread x;
+  typename AT::t_kkfloat_1d_3_lr c_x;
+  typename AT::t_kkacc_1d_3 f;
+  typename AT::t_int_1d_randomread type;
+  typename AT::t_kkfloat_1d_randomread q;
+
+  DAT::ttransform_kkacc_1d k_eatom;
+  DAT::ttransform_kkacc_1d_6 k_vatom;
+  typename AT::t_kkacc_1d d_eatom;
+  typename AT::t_kkacc_1d_6 d_vatom;
+
+  int newton_pair;
+
+  DAT::ttransform_kkfloat_2d k_cutsq;
+  typename AT::t_kkfloat_2d d_cutsq;
+  DAT::ttransform_kkfloat_2d k_cut_ljsq;
+  typename AT::t_kkfloat_2d d_cut_ljsq;
+  typename AT::t_kkfloat_2d d_cut_coulsq;
+
+  int neighflag;
+  int nlocal,nall,eflag,vflag;
+
+  KK_FLOAT special_coul[4];
+  KK_FLOAT special_lj[4];
+  KK_FLOAT qqrd2e;
+
+  // Wolf damping parameters (computed in compute())
+  KK_FLOAT m_alf;
+  KK_FLOAT e_shift;
+  KK_FLOAT f_shift;
+
+  void allocate() override;
+  friend struct PairComputeFunctor<PairBornCoulWolfCSKokkos,FULL,true,0>;
+  friend struct PairComputeFunctor<PairBornCoulWolfCSKokkos,FULL,true,1>;
+  friend struct PairComputeFunctor<PairBornCoulWolfCSKokkos,HALF,true>;
+  friend struct PairComputeFunctor<PairBornCoulWolfCSKokkos,HALFTHREAD,true>;
+  friend struct PairComputeFunctor<PairBornCoulWolfCSKokkos,FULL,false,0>;
+  friend struct PairComputeFunctor<PairBornCoulWolfCSKokkos,FULL,false,1>;
+  friend struct PairComputeFunctor<PairBornCoulWolfCSKokkos,HALF,false>;
+  friend struct PairComputeFunctor<PairBornCoulWolfCSKokkos,HALFTHREAD,false>;
+  friend EV_FLOAT pair_compute_neighlist<PairBornCoulWolfCSKokkos,FULL,0>(PairBornCoulWolfCSKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairBornCoulWolfCSKokkos,FULL,1>(PairBornCoulWolfCSKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairBornCoulWolfCSKokkos,HALF>(PairBornCoulWolfCSKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairBornCoulWolfCSKokkos,HALFTHREAD>(PairBornCoulWolfCSKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute<PairBornCoulWolfCSKokkos,void>(PairBornCoulWolfCSKokkos*,
+                                                            NeighListKokkos<DeviceType>*);
+  friend void pair_virial_fdotr_compute<PairBornCoulWolfCSKokkos>(PairBornCoulWolfCSKokkos*);
+};
+
+}
+
+#endif
+#endif
diff --git a/src/KOKKOS/pair_buck_coul_long_cs_kokkos.cpp b/src/KOKKOS/pair_buck_coul_long_cs_kokkos.cpp
new file mode 100644
index 00000000000..f07f2ef4c89
--- /dev/null
+++ b/src/KOKKOS/pair_buck_coul_long_cs_kokkos.cpp
@@ -0,0 +1,558 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Ray Shan (SNL)
+------------------------------------------------------------------------- */
+
+#include "pair_buck_coul_long_cs_kokkos.h"
+
+#include "atom_kokkos.h"
+#include "atom_masks.h"
+#include "error.h"
+#include "ewald_const.h"
+#include "force.h"
+#include "kokkos.h"
+#include "memory_kokkos.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "neighbor.h"
+#include "respa.h"
+#include "update.h"
+
+#include <cmath>
+#include <cstring>
+
+using namespace LAMMPS_NS;
+
+// the core/shell Ewald correction uses a longer erfc series than the A1..A5
+// form of the parent style, and a minimal separation so that r = 0
+// core/shell pairs stay finite until the special-bond factor removes them;
+// both are taken verbatim from the CPU style
+
+// the B series goes with its own EWALD_P, not the value EwaldConst pairs
+// with A1..A5
+
+static constexpr double EWALD_P_CS = 9.95473818e-1;
+
+static constexpr double B0 = -0.1335096380159268;
+static constexpr double B1 = -2.57839507e-1;
+static constexpr double B2 = -1.37203639e-1;
+static constexpr double B3 = -8.88822059e-3;
+static constexpr double B4 = -5.80844129e-3;
+static constexpr double B5 =  1.14652755e-1;
+
+static constexpr double EPSILON = 1.0e-20;
+static constexpr double EPS_EWALD = 1.0e-6;
+static constexpr double EPS_EWALD_SQR = 1.0e-12;
+using namespace EwaldConst;
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairBuckCoulLongCSKokkos<DeviceType>::PairBuckCoulLongCSKokkos(LAMMPS *lmp):PairBuckCoulLongCS(lmp)
+{
+  respa_enable = 0;
+
+  kokkosable = 1;
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = X_MASK | F_MASK | TYPE_MASK | Q_MASK | ENERGY_MASK | VIRIAL_MASK;
+  datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairBuckCoulLongCSKokkos<DeviceType>::~PairBuckCoulLongCSKokkos()
+{
+  if (copymode) return;
+
+  if (allocated) {
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->destroy_kokkos(k_cutsq,cutsq);
+    memoryKK->destroy_kokkos(k_cut_ljsq,cut_ljsq);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairBuckCoulLongCSKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
+{
+  eflag = eflag_in;
+  vflag = vflag_in;
+
+  if (neighflag == FULL) no_virial_fdotr_compute = 1;
+
+  ev_init(eflag,vflag,0);
+
+  // reallocate per-atom arrays if necessary
+
+  if (eflag_atom) {
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+    d_eatom = k_eatom.view<DeviceType>();
+  }
+  if (vflag_atom) {
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,"pair:vatom");
+    d_vatom = k_vatom.view<DeviceType>();
+  }
+
+  atomKK->sync(execution_space,datamask_read);
+  k_cutsq.template sync<DeviceType>();
+  k_cut_ljsq.template sync<DeviceType>();
+  k_params.template sync<DeviceType>();
+  if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
+  else atomKK->modified(execution_space,F_MASK);
+
+  x = atomKK->k_x.view<DeviceType>();
+  c_x = atomKK->k_x.view<DeviceType>();
+  f = atomKK->k_f.view<DeviceType>();
+  q = atomKK->k_q.view<DeviceType>();
+  type = atomKK->k_type.view<DeviceType>();
+  nlocal = atom->nlocal;
+  nall = atom->nlocal + atom->nghost;
+  qqrd2e = static_cast<KK_FLOAT>(force->qqrd2e);
+  newton_pair = force->newton_pair;
+  special_lj[0] = static_cast<KK_FLOAT>(force->special_lj[0]);
+  special_lj[1] = static_cast<KK_FLOAT>(force->special_lj[1]);
+  special_lj[2] = static_cast<KK_FLOAT>(force->special_lj[2]);
+  special_lj[3] = static_cast<KK_FLOAT>(force->special_lj[3]);
+  special_coul[0] = static_cast<KK_FLOAT>(force->special_coul[0]);
+  special_coul[1] = static_cast<KK_FLOAT>(force->special_coul[1]);
+  special_coul[2] = static_cast<KK_FLOAT>(force->special_coul[2]);
+  special_coul[3] = static_cast<KK_FLOAT>(force->special_coul[3]);
+
+  // loop over neighbors of my atoms
+
+  copymode = 1;
+
+  EV_FLOAT ev;
+  if (ncoultablebits)
+    ev = pair_compute<PairBuckCoulLongCSKokkos<DeviceType>,CoulLongTable<1> >
+      (this,(NeighListKokkos<DeviceType>*)list);
+  else
+    ev = pair_compute<PairBuckCoulLongCSKokkos<DeviceType>,CoulLongTable<0> >
+      (this,(NeighListKokkos<DeviceType>*)list);
+
+
+  if (eflag) {
+    eng_vdwl += static_cast<double>(ev.evdwl);
+    eng_coul += static_cast<double>(ev.ecoul);
+  }
+  if (vflag_global) {
+    virial[0] += static_cast<double>(ev.v[0]);
+    virial[1] += static_cast<double>(ev.v[1]);
+    virial[2] += static_cast<double>(ev.v[2]);
+    virial[3] += static_cast<double>(ev.v[3]);
+    virial[4] += static_cast<double>(ev.v[4]);
+    virial[5] += static_cast<double>(ev.v[5]);
+  }
+
+  if (eflag_atom) {
+    k_eatom.template modify<DeviceType>();
+    k_eatom.sync_host();
+  }
+
+  if (vflag_atom) {
+    k_vatom.template modify<DeviceType>();
+    k_vatom.sync_host();
+  }
+
+  if (vflag_fdotr) pair_virial_fdotr_compute(this);
+
+  copymode = 0;
+}
+
+/* ----------------------------------------------------------------------
+   compute Buckingham pair force between atoms i and j
+   ---------------------------------------------------------------------- */
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+KK_FLOAT PairBuckCoulLongCSKokkos<DeviceType>::
+compute_fpair(const KK_FLOAT& rsq_in, const int& /*i*/, const int& /*j*/,
+              const int& itype, const int& jtype) const {
+  // r = 0 must stay finite here, exactly as in the CPU style, which adds
+  // EPSILON to rsq before evaluating either term of the pair
+
+  const KK_FLOAT rsq = rsq_in + static_cast<KK_FLOAT>(EPSILON);
+
+  const KK_FLOAT r2inv = static_cast<KK_FLOAT>(1.0)/rsq;
+  const KK_FLOAT r6inv = r2inv*r2inv*r2inv;
+  const KK_FLOAT r = Kokkos::sqrt(rsq);
+  const KK_FLOAT rexp = Kokkos::exp(-r*(STACKPARAMS?m_params[itype][jtype].rhoinv:params(itype,jtype).rhoinv));
+
+  const KK_FLOAT forcebuck =
+     (STACKPARAMS?m_params[itype][jtype].buck1:params(itype,jtype).buck1)*r*rexp -
+     (STACKPARAMS?m_params[itype][jtype].buck2:params(itype,jtype).buck2)*r6inv;
+
+  return forcebuck*r2inv;
+}
+
+/* ----------------------------------------------------------------------
+   compute Buckingham pair potential energy between atoms i and j
+   ---------------------------------------------------------------------- */
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+KK_FLOAT PairBuckCoulLongCSKokkos<DeviceType>::
+compute_evdwl(const KK_FLOAT& rsq_in, const int& /*i*/, const int& /*j*/,
+              const int& itype, const int& jtype) const {
+  // r = 0 must stay finite here, exactly as in the CPU style, which adds
+  // EPSILON to rsq before evaluating either term of the pair
+
+  const KK_FLOAT rsq = rsq_in + static_cast<KK_FLOAT>(EPSILON);
+
+  const KK_FLOAT r2inv = static_cast<KK_FLOAT>(1.0)/rsq;
+  const KK_FLOAT r6inv = r2inv*r2inv*r2inv;
+  const KK_FLOAT r = Kokkos::sqrt(rsq);
+  const KK_FLOAT rexp = Kokkos::exp(-r*(STACKPARAMS?m_params[itype][jtype].rhoinv:params(itype,jtype).rhoinv));
+
+  return (STACKPARAMS?m_params[itype][jtype].a:params(itype,jtype).a)*rexp -
+                (STACKPARAMS?m_params[itype][jtype].c:params(itype,jtype).c)*r6inv -
+                (STACKPARAMS?m_params[itype][jtype].offset:params(itype,jtype).offset);
+}
+
+/* ----------------------------------------------------------------------
+   compute coulomb pair force between atoms i and j
+   ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+template<bool STACKPARAMS,  class Specialisation>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+KK_FLOAT PairBuckCoulLongCSKokkos<DeviceType>::
+compute_fcoul(const KK_FLOAT& rsq, const int& /*i*/, const int&j,
+              const int& /*itype*/, const int& /*jtype*/,
+              const KK_FLOAT& factor_coul, const KK_FLOAT& qtmp) const {
+  const KK_FLOAT g_ewald_kk = static_cast<KK_FLOAT>(g_ewald);
+  const KK_FLOAT tabinnersq_kk = static_cast<KK_FLOAT>(tabinnersq);
+
+  // r = 0 must stay finite here; the special-bond factor removes the pair
+
+  const KK_FLOAT rsq_cs = rsq + static_cast<KK_FLOAT>(EPSILON);
+
+  if (Specialisation::DoTable && rsq_cs > tabinnersq_kk) {
+    union_int_float_t rsq_lookup;
+    rsq_lookup.f = rsq_cs;
+    const int itable = (rsq_lookup.i & ncoulmask) >> ncoulshiftbits;
+    const KK_FLOAT fraction = ((KK_FLOAT)rsq_lookup.f - d_rtable[itable]) * d_drtable[itable];
+    const KK_FLOAT table = d_ftable[itable] + fraction*d_dftable[itable];
+    KK_FLOAT forcecoul = qtmp*q[j] * table;
+    if (factor_coul < static_cast<KK_FLOAT>(1.0)) {
+      const KK_FLOAT ctable = d_ctable[itable] + fraction*d_dctable[itable];
+      const KK_FLOAT prefactor = qtmp*q[j] * ctable;
+      forcecoul -= (static_cast<KK_FLOAT>(1.0)-factor_coul)*prefactor;
+    }
+    return forcecoul/rsq_cs;
+  } else {
+    const KK_FLOAT r = Kokkos::sqrt(rsq_cs);
+
+    if (factor_coul < static_cast<KK_FLOAT>(1.0)) {
+
+      // a bonded core/shell pair needs the minimal separation EPS_EWALD added
+      // to both the prefactor and the Ewald argument to keep the approximation
+      // valid, and the 1/r^2 scaling adjusted to match
+
+      const KK_FLOAT reps = r + static_cast<KK_FLOAT>(EPS_EWALD);
+      const KK_FLOAT grij = g_ewald_kk * reps;
+      const KK_FLOAT expm2 = Kokkos::exp(-grij*grij);
+      const KK_FLOAT t = static_cast<KK_FLOAT>(1.0) /
+        (static_cast<KK_FLOAT>(1.0) + static_cast<KK_FLOAT>(EWALD_P_CS)*grij);
+      const KK_FLOAT u = static_cast<KK_FLOAT>(1.0) - t;
+      const KK_FLOAT erfc = t * (static_cast<KK_FLOAT>(1.0)+u*(static_cast<KK_FLOAT>(B0)+
+        u*(static_cast<KK_FLOAT>(B1)+u*(static_cast<KK_FLOAT>(B2)+u*(static_cast<KK_FLOAT>(B3)+
+        u*(static_cast<KK_FLOAT>(B4)+u*static_cast<KK_FLOAT>(B5))))))) * expm2;
+      const KK_FLOAT prefactor = qqrd2e * qtmp*q[j] / reps;
+      const KK_FLOAT forcecoul = prefactor * (erfc + static_cast<KK_FLOAT>(EWALD_F)*grij*expm2 -
+                                              (static_cast<KK_FLOAT>(1.0)-factor_coul));
+      return forcecoul / (rsq_cs + static_cast<KK_FLOAT>(EPS_EWALD_SQR));
+
+    } else {
+
+      const KK_FLOAT grij = g_ewald_kk * r;
+      const KK_FLOAT expm2 = Kokkos::exp(-grij*grij);
+      const KK_FLOAT t = static_cast<KK_FLOAT>(1.0) /
+        (static_cast<KK_FLOAT>(1.0) + static_cast<KK_FLOAT>(EWALD_P_CS)*grij);
+      const KK_FLOAT u = static_cast<KK_FLOAT>(1.0) - t;
+      const KK_FLOAT erfc = t * (static_cast<KK_FLOAT>(1.0)+u*(static_cast<KK_FLOAT>(B0)+
+        u*(static_cast<KK_FLOAT>(B1)+u*(static_cast<KK_FLOAT>(B2)+u*(static_cast<KK_FLOAT>(B3)+
+        u*(static_cast<KK_FLOAT>(B4)+u*static_cast<KK_FLOAT>(B5))))))) * expm2;
+      const KK_FLOAT prefactor = qqrd2e * qtmp*q[j] / r;
+      const KK_FLOAT forcecoul = prefactor * (erfc + static_cast<KK_FLOAT>(EWALD_F)*grij*expm2);
+      return forcecoul / rsq_cs;
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   compute coulomb pair potential energy between atoms i and j
+   ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+KK_FLOAT PairBuckCoulLongCSKokkos<DeviceType>::
+compute_ecoul(const KK_FLOAT& rsq, const int& /*i*/, const int&j,
+              const int& /*itype*/, const int& /*jtype*/,
+              const KK_FLOAT& factor_coul, const KK_FLOAT& qtmp) const {
+  const KK_FLOAT g_ewald_kk = static_cast<KK_FLOAT>(g_ewald);
+  const KK_FLOAT tabinnersq_kk = static_cast<KK_FLOAT>(tabinnersq);
+
+  const KK_FLOAT rsq_cs = rsq + static_cast<KK_FLOAT>(EPSILON);
+
+  if (Specialisation::DoTable && rsq_cs > tabinnersq_kk) {
+    union_int_float_t rsq_lookup;
+    rsq_lookup.f = rsq_cs;
+    const int itable = (rsq_lookup.i & ncoulmask) >> ncoulshiftbits;
+    const KK_FLOAT fraction = ((KK_FLOAT)rsq_lookup.f - d_rtable[itable]) * d_drtable[itable];
+    const KK_FLOAT table = d_etable[itable] + fraction*d_detable[itable];
+    KK_FLOAT ecoul = qtmp*q[j] * table;
+    if (factor_coul < static_cast<KK_FLOAT>(1.0)) {
+      const KK_FLOAT ctable = d_ctable[itable] + fraction*d_dctable[itable];
+      const KK_FLOAT prefactor = qtmp*q[j] * ctable;
+      ecoul -= (static_cast<KK_FLOAT>(1.0)-factor_coul)*prefactor;
+    }
+    return ecoul;
+  } else {
+    const KK_FLOAT r = Kokkos::sqrt(rsq_cs);
+    const KK_FLOAT reps = (factor_coul < static_cast<KK_FLOAT>(1.0)) ?
+      r + static_cast<KK_FLOAT>(EPS_EWALD) : r;
+    {
+      const KK_FLOAT grij = g_ewald_kk * reps;
+      const KK_FLOAT expm2 = Kokkos::exp(-grij*grij);
+      const KK_FLOAT t = static_cast<KK_FLOAT>(1.0) /
+        (static_cast<KK_FLOAT>(1.0) + static_cast<KK_FLOAT>(EWALD_P_CS)*grij);
+      const KK_FLOAT u = static_cast<KK_FLOAT>(1.0) - t;
+      const KK_FLOAT erfc = t * (static_cast<KK_FLOAT>(1.0)+u*(static_cast<KK_FLOAT>(B0)+
+        u*(static_cast<KK_FLOAT>(B1)+u*(static_cast<KK_FLOAT>(B2)+u*(static_cast<KK_FLOAT>(B3)+
+        u*(static_cast<KK_FLOAT>(B4)+u*static_cast<KK_FLOAT>(B5))))))) * expm2;
+      const KK_FLOAT prefactor = qqrd2e * qtmp*q[j] / reps;
+      KK_FLOAT ecoul = prefactor * erfc;
+      if (factor_coul < static_cast<KK_FLOAT>(1.0))
+        ecoul -= (static_cast<KK_FLOAT>(1.0)-factor_coul)*prefactor;
+      return ecoul;
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairBuckCoulLongCSKokkos<DeviceType>::allocate()
+{
+  PairBuckCoulLongCS::allocate();
+
+  int n = atom->ntypes;
+
+  memory->destroy(cutsq);
+  memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
+  d_cutsq = k_cutsq.template view<DeviceType>();
+
+  memory->destroy(cut_ljsq);
+  memoryKK->create_kokkos(k_cut_ljsq,cut_ljsq,n+1,n+1,"pair:cut_ljsq");
+  d_cut_ljsq = k_cut_ljsq.template view<DeviceType>();
+
+  d_cut_coulsq = typename AT::t_kkfloat_2d("pair:cut_coulsq",n+1,n+1);
+
+  k_params = Kokkos::DualView<params_buck_coul**,Kokkos::LayoutRight,DeviceType>("PairBuckCoulLongCS::params",n+1,n+1);
+  params = k_params.template view<DeviceType>();
+}
+
+template<class DeviceType>
+void PairBuckCoulLongCSKokkos<DeviceType>::init_tables(double cut_coul, double *cut_respa)
+{
+  Pair::init_tables(cut_coul,cut_respa);
+
+  typedef typename AT::t_kkfloat_1d table_type;
+  typedef HAT::t_kkfloat_1d host_table_type;
+
+  int ntable = 1;
+  for (int i = 0; i < ncoultablebits; i++) ntable *= 2;
+
+
+  // Copy rtable and drtable
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+  for (int i = 0; i < ntable; i++) {
+    h_table(i) = static_cast<KK_FLOAT>(rtable[i]);
+  }
+  Kokkos::deep_copy(d_table,h_table);
+  d_rtable = d_table;
+  }
+
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+  for (int i = 0; i < ntable; i++) {
+    h_table(i) = static_cast<KK_FLOAT>(drtable[i]);
+  }
+  Kokkos::deep_copy(d_table,h_table);
+  d_drtable = d_table;
+  }
+
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+
+  // Copy ftable and dftable
+  for (int i = 0; i < ntable; i++) {
+    h_table(i) = static_cast<KK_FLOAT>(ftable[i]);
+  }
+  Kokkos::deep_copy(d_table,h_table);
+  d_ftable = d_table;
+  }
+
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+
+  for (int i = 0; i < ntable; i++) {
+    h_table(i) = static_cast<KK_FLOAT>(dftable[i]);
+  }
+  Kokkos::deep_copy(d_table,h_table);
+  d_dftable = d_table;
+  }
+
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+
+  // Copy ctable and dctable
+  for (int i = 0; i < ntable; i++) {
+    h_table(i) = static_cast<KK_FLOAT>(ctable[i]);
+  }
+  Kokkos::deep_copy(d_table,h_table);
+  d_ctable = d_table;
+  }
+
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+
+  for (int i = 0; i < ntable; i++) {
+    h_table(i) = static_cast<KK_FLOAT>(dctable[i]);
+  }
+  Kokkos::deep_copy(d_table,h_table);
+  d_dctable = d_table;
+  }
+
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+
+  // Copy etable and detable
+  for (int i = 0; i < ntable; i++) {
+    h_table(i) = static_cast<KK_FLOAT>(etable[i]);
+  }
+  Kokkos::deep_copy(d_table,h_table);
+  d_etable = d_table;
+  }
+
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+
+  for (int i = 0; i < ntable; i++) {
+    h_table(i) = static_cast<KK_FLOAT>(detable[i]);
+  }
+  Kokkos::deep_copy(d_table,h_table);
+  d_detable = d_table;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairBuckCoulLongCSKokkos<DeviceType>::init_style()
+{
+  PairBuckCoulLongCS::init_style();
+
+  Kokkos::deep_copy(d_cut_coulsq,static_cast<KK_FLOAT>(cut_coulsq));
+
+  // error if rRESPA with inner levels
+
+  if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) {
+    int respa = 0;
+    if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
+    if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
+    if (respa)
+      error->all(FLERR,"Cannot use Kokkos pair style with rRESPA inner/middle");
+  }
+
+  // adjust neighbor list request for KOKKOS
+
+  neighflag = lmp->kokkos->neighflag;
+  auto request = neighbor->find_request(this);
+  request->set_kokkos_host(std::is_same_v<DeviceType,LMPHostType> &&
+                           !std::is_same_v<DeviceType,LMPDeviceType>);
+  request->set_kokkos_device(std::is_same_v<DeviceType,LMPDeviceType>);
+  if (neighflag == FULL) request->enable_full();
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+double PairBuckCoulLongCSKokkos<DeviceType>::init_one(int i, int j)
+{
+  double cutone = PairBuckCoulLongCS::init_one(i,j);
+  double cut_ljsqm = cut_ljsq[i][j];
+
+  k_params.view_host()(i,j).a = static_cast<KK_FLOAT>(a[i][j]);
+  k_params.view_host()(i,j).c = static_cast<KK_FLOAT>(c[i][j]);
+  k_params.view_host()(i,j).rhoinv = static_cast<KK_FLOAT>(rhoinv[i][j]);
+  k_params.view_host()(i,j).buck1 = static_cast<KK_FLOAT>(buck1[i][j]);
+  k_params.view_host()(i,j).buck2 = static_cast<KK_FLOAT>(buck2[i][j]);
+  k_params.view_host()(i,j).offset = static_cast<KK_FLOAT>(offset[i][j]);
+  k_params.view_host()(i,j).cut_ljsq = static_cast<KK_FLOAT>(cut_ljsqm);
+  k_params.view_host()(i,j).cut_coulsq = static_cast<KK_FLOAT>(cut_coulsq);
+
+  k_params.view_host()(j,i) = k_params.view_host()(i,j);
+  if (i<MAX_TYPES_STACKPARAMS+1 && j<MAX_TYPES_STACKPARAMS+1) {
+    m_params[i][j] = m_params[j][i] = k_params.view_host()(i,j);
+    m_cutsq[j][i] = m_cutsq[i][j] = static_cast<KK_FLOAT>(cutone*cutone);
+    m_cut_ljsq[j][i] = m_cut_ljsq[i][j] = static_cast<KK_FLOAT>(cut_ljsqm);
+    m_cut_coulsq[j][i] = m_cut_coulsq[i][j] = static_cast<KK_FLOAT>(cut_coulsq);
+  }
+
+  k_cutsq.view_host()(i,j) = cutone*cutone;
+  k_cutsq.modify_host();
+  k_cut_ljsq.view_host()(i,j) = cut_ljsqm;
+  k_cut_ljsq.modify_host();
+  k_params.modify_host();
+
+  return cutone;
+}
+
+namespace LAMMPS_NS {
+template class PairBuckCoulLongCSKokkos<LMPDeviceType>;
+#ifdef LMP_KOKKOS_GPU
+template class PairBuckCoulLongCSKokkos<LMPHostType>;
+#endif
+}
+
diff --git a/src/KOKKOS/pair_buck_coul_long_cs_kokkos.h b/src/KOKKOS/pair_buck_coul_long_cs_kokkos.h
new file mode 100644
index 00000000000..20e703bf679
--- /dev/null
+++ b/src/KOKKOS/pair_buck_coul_long_cs_kokkos.h
@@ -0,0 +1,159 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+// clang-format off
+PairStyle(buck/coul/long/cs/kk,PairBuckCoulLongCSKokkos<LMPDeviceType>);
+PairStyle(buck/coul/long/cs/kk/device,PairBuckCoulLongCSKokkos<LMPDeviceType>);
+PairStyle(buck/coul/long/cs/kk/host,PairBuckCoulLongCSKokkos<LMPHostType>);
+// clang-format on
+#else
+
+// clang-format off
+#ifndef LMP_PAIR_BUCK_COUL_LONG_CS_KOKKOS_H
+#define LMP_PAIR_BUCK_COUL_LONG_CS_KOKKOS_H
+
+#include "pair_kokkos.h"
+#include "pair_buck_coul_long_cs.h"
+#include "neigh_list_kokkos.h"
+
+namespace LAMMPS_NS {
+
+template<class DeviceType>
+class PairBuckCoulLongCSKokkos : public PairBuckCoulLongCS {
+ public:
+  enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF};
+  enum {COUL_FLAG=1};
+  typedef DeviceType device_type;
+  typedef ArrayTypes<DeviceType> AT;
+  PairBuckCoulLongCSKokkos(class LAMMPS *);
+  ~PairBuckCoulLongCSKokkos() override;
+
+  void compute(int, int) override;
+
+  void init_tables(double cut_coul, double *cut_respa) override;
+  void init_style() override;
+  double init_one(int, int) override;
+
+  struct params_buck_coul{
+// NOLINTNEXTLINE
+    KOKKOS_INLINE_FUNCTION
+    params_buck_coul() {cut_ljsq=0;cut_coulsq=0;a=0;c=0;rhoinv=0;buck1=0;buck2=0;offset=0;};
+// NOLINTNEXTLINE
+    KOKKOS_INLINE_FUNCTION
+    params_buck_coul(int /*i*/) {cut_ljsq=0;cut_coulsq=0;a=0;c=0;rhoinv=0;buck1=0;buck2=0;offset=0;};
+    KK_FLOAT cut_ljsq,cut_coulsq,a,c,rhoinv,buck1,buck2,offset;
+  };
+
+ protected:
+  template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  KK_FLOAT compute_fpair(const KK_FLOAT& rsq, const int& i, const int&j,
+                        const int& itype, const int& jtype) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  KK_FLOAT compute_fcoul(const KK_FLOAT& rsq, const int& i, const int&j, const int& itype,
+                        const int& jtype, const KK_FLOAT& factor_coul, const KK_FLOAT& qtmp) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  KK_FLOAT compute_evdwl(const KK_FLOAT& rsq, const int& i, const int&j,
+                        const int& itype, const int& jtype) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  KK_FLOAT compute_ecoul(const KK_FLOAT& rsq, const int& i, const int&j,
+                        const int& itype, const int& jtype, const KK_FLOAT& factor_coul, const KK_FLOAT& qtmp) const;
+
+  Kokkos::DualView<params_buck_coul**,Kokkos::LayoutRight,DeviceType> k_params;
+  typename Kokkos::DualView<params_buck_coul**,
+    Kokkos::LayoutRight,DeviceType>::t_dev_const_um params;
+  // hardwired to space for 12 atom types
+  params_buck_coul m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+
+  KK_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  KK_FLOAT m_cut_ljsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  KK_FLOAT m_cut_coulsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  typename AT::t_kkfloat_1d_3_lr_randomread x;
+  typename AT::t_kkfloat_1d_3_lr c_x;
+  typename AT::t_kkacc_1d_3 f;
+  typename AT::t_int_1d_randomread type;
+  typename AT::t_kkfloat_1d_randomread q;
+
+  DAT::ttransform_kkacc_1d k_eatom;
+  DAT::ttransform_kkacc_1d_6 k_vatom;
+  typename AT::t_kkacc_1d d_eatom;
+  typename AT::t_kkacc_1d_6 d_vatom;
+
+  int newton_pair;
+
+  DAT::ttransform_kkfloat_2d k_cutsq;
+  typename AT::t_kkfloat_2d d_cutsq;
+  DAT::ttransform_kkfloat_2d k_cut_ljsq;
+  typename AT::t_kkfloat_2d d_cut_ljsq;
+  typename AT::t_kkfloat_2d d_cut_coulsq;
+
+  typename AT::t_kkfloat_1d_randomread
+    d_rtable, d_drtable, d_ftable, d_dftable,
+    d_ctable, d_dctable, d_etable, d_detable;
+
+  int neighflag;
+  int nlocal,nall,eflag,vflag;
+
+  KK_FLOAT special_lj[4], special_coul[4];
+  KK_FLOAT qqrd2e;
+
+  void allocate() override;
+
+  friend struct PairComputeFunctor<PairBuckCoulLongCSKokkos,FULL,true,0,CoulLongTable<1>>;
+  friend struct PairComputeFunctor<PairBuckCoulLongCSKokkos,FULL,true,1,CoulLongTable<1>>;
+  friend struct PairComputeFunctor<PairBuckCoulLongCSKokkos,HALF,true,0,CoulLongTable<1>>;
+  friend struct PairComputeFunctor<PairBuckCoulLongCSKokkos,HALFTHREAD,true,0,CoulLongTable<1>>;
+  friend struct PairComputeFunctor<PairBuckCoulLongCSKokkos,FULL,false,0,CoulLongTable<1>>;
+  friend struct PairComputeFunctor<PairBuckCoulLongCSKokkos,FULL,false,1,CoulLongTable<1>>;
+  friend struct PairComputeFunctor<PairBuckCoulLongCSKokkos,HALF,false,0,CoulLongTable<1>>;
+  friend struct PairComputeFunctor<PairBuckCoulLongCSKokkos,HALFTHREAD,false,0,CoulLongTable<1>>;
+  friend EV_FLOAT pair_compute_neighlist<PairBuckCoulLongCSKokkos,FULL,0,CoulLongTable<1>>(PairBuckCoulLongCSKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairBuckCoulLongCSKokkos,FULL,1,CoulLongTable<1>>(PairBuckCoulLongCSKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairBuckCoulLongCSKokkos,HALF,0,CoulLongTable<1>>(PairBuckCoulLongCSKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairBuckCoulLongCSKokkos,HALFTHREAD,0,CoulLongTable<1>>(PairBuckCoulLongCSKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute<PairBuckCoulLongCSKokkos,CoulLongTable<1>>(PairBuckCoulLongCSKokkos*,
+                                                            NeighListKokkos<DeviceType>*);
+  friend struct PairComputeFunctor<PairBuckCoulLongCSKokkos,FULL,true,0,CoulLongTable<0>>;
+  friend struct PairComputeFunctor<PairBuckCoulLongCSKokkos,FULL,true,1,CoulLongTable<0>>;
+  friend struct PairComputeFunctor<PairBuckCoulLongCSKokkos,HALF,true,0,CoulLongTable<0>>;
+  friend struct PairComputeFunctor<PairBuckCoulLongCSKokkos,HALFTHREAD,true,0,CoulLongTable<0>>;
+  friend struct PairComputeFunctor<PairBuckCoulLongCSKokkos,FULL,false,0,CoulLongTable<0>>;
+  friend struct PairComputeFunctor<PairBuckCoulLongCSKokkos,FULL,false,1,CoulLongTable<0>>;
+  friend struct PairComputeFunctor<PairBuckCoulLongCSKokkos,HALF,false,0,CoulLongTable<0>>;
+  friend struct PairComputeFunctor<PairBuckCoulLongCSKokkos,HALFTHREAD,false,0,CoulLongTable<0>>;
+  friend EV_FLOAT pair_compute_neighlist<PairBuckCoulLongCSKokkos,FULL,0,CoulLongTable<0>>(PairBuckCoulLongCSKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairBuckCoulLongCSKokkos,FULL,1,CoulLongTable<0>>(PairBuckCoulLongCSKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairBuckCoulLongCSKokkos,HALF,0,CoulLongTable<0>>(PairBuckCoulLongCSKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairBuckCoulLongCSKokkos,HALFTHREAD,0,CoulLongTable<0>>(PairBuckCoulLongCSKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute<PairBuckCoulLongCSKokkos,CoulLongTable<0>>(PairBuckCoulLongCSKokkos*,
+                                                            NeighListKokkos<DeviceType>*);
+  friend void pair_virial_fdotr_compute<PairBuckCoulLongCSKokkos>(PairBuckCoulLongCSKokkos*);
+
+};
+
+}
+
+#endif
+#endif
+
diff --git a/src/KOKKOS/pair_buck_coul_long_kokkos.cpp b/src/KOKKOS/pair_buck_coul_long_kokkos.cpp
index 4ee2bb0526b..927335c9eea 100644
--- a/src/KOKKOS/pair_buck_coul_long_kokkos.cpp
+++ b/src/KOKKOS/pair_buck_coul_long_kokkos.cpp
@@ -142,6 +142,16 @@ void PairBuckCoulLongKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
     virial[5] += static_cast<double>(ev.v[5]);
   }
 
+  if (eflag_atom) {
+    k_eatom.template modify<DeviceType>();
+    k_eatom.sync_host();
+  }
+
+  if (vflag_atom) {
+    k_vatom.template modify<DeviceType>();
+    k_vatom.sync_host();
+  }
+
   if (vflag_fdotr) pair_virial_fdotr_compute(this);
 
   copymode = 0;
diff --git a/src/KOKKOS/pair_coul_cut_soft_kokkos.cpp b/src/KOKKOS/pair_coul_cut_soft_kokkos.cpp
new file mode 100644
index 00000000000..c0831efbadb
--- /dev/null
+++ b/src/KOKKOS/pair_coul_cut_soft_kokkos.cpp
@@ -0,0 +1,249 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "pair_coul_cut_soft_kokkos.h"
+
+#include "atom_kokkos.h"
+#include "atom_masks.h"
+#include "error.h"
+#include "force.h"
+#include "kokkos.h"
+#include "memory_kokkos.h"
+#include "neigh_request.h"
+#include "neighbor.h"
+
+#include <cmath>
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairCoulCutSoftKokkos<DeviceType>::PairCoulCutSoftKokkos(LAMMPS *lmp) : PairCoulCutSoft(lmp)
+{
+  kokkosable = 1;
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = X_MASK | F_MASK | TYPE_MASK | Q_MASK | ENERGY_MASK | VIRIAL_MASK;
+  datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairCoulCutSoftKokkos<DeviceType>::~PairCoulCutSoftKokkos()
+{
+  if (copymode) return;
+
+  if (allocated) {
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->destroy_kokkos(k_cutsq, cutsq);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairCoulCutSoftKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
+{
+  eflag = eflag_in;
+  vflag = vflag_in;
+
+
+  if (neighflag == FULL) no_virial_fdotr_compute = 1;
+
+  ev_init(eflag,vflag,0);
+
+  // reallocate per-atom arrays if necessary
+
+  if (eflag_atom) {
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+    d_eatom = k_eatom.view<DeviceType>();
+  }
+  if (vflag_atom) {
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,"pair:vatom");
+    d_vatom = k_vatom.view<DeviceType>();
+  }
+
+  atomKK->sync(execution_space,datamask_read);
+  k_cutsq.template sync<DeviceType>();
+  k_cut_ljsq.template sync<DeviceType>();
+  k_cut_coulsq.template sync<DeviceType>();
+  k_params.template sync<DeviceType>();
+  if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
+  else atomKK->modified(execution_space,F_MASK);
+
+  x = atomKK->k_x.view<DeviceType>();
+  c_x = atomKK->k_x.view<DeviceType>();
+  f = atomKK->k_f.view<DeviceType>();
+  q = atomKK->k_q.view<DeviceType>();
+  type = atomKK->k_type.view<DeviceType>();
+  nlocal = atom->nlocal;
+  nall = atom->nlocal + atom->nghost;
+  newton_pair = force->newton_pair;
+  special_lj[0] = static_cast<KK_FLOAT>(force->special_lj[0]);
+  special_lj[1] = static_cast<KK_FLOAT>(force->special_lj[1]);
+  special_lj[2] = static_cast<KK_FLOAT>(force->special_lj[2]);
+  special_lj[3] = static_cast<KK_FLOAT>(force->special_lj[3]);
+  special_coul[0] = static_cast<KK_FLOAT>(force->special_coul[0]);
+  special_coul[1] = static_cast<KK_FLOAT>(force->special_coul[1]);
+  special_coul[2] = static_cast<KK_FLOAT>(force->special_coul[2]);
+  special_coul[3] = static_cast<KK_FLOAT>(force->special_coul[3]);
+  qqrd2e = static_cast<KK_FLOAT>(force->qqrd2e);
+
+  // loop over neighbors of my atoms
+
+  EV_FLOAT ev = pair_compute<PairCoulCutSoftKokkos<DeviceType>,void >
+    (this,(NeighListKokkos<DeviceType>*)list);
+
+  if (eflag) eng_coul += static_cast<double>(ev.ecoul);
+  if (vflag_global) {
+    virial[0] += static_cast<double>(ev.v[0]);
+    virial[1] += static_cast<double>(ev.v[1]);
+    virial[2] += static_cast<double>(ev.v[2]);
+    virial[3] += static_cast<double>(ev.v[3]);
+    virial[4] += static_cast<double>(ev.v[4]);
+    virial[5] += static_cast<double>(ev.v[5]);
+  }
+
+  if (eflag_atom) {
+    k_eatom.template modify<DeviceType>();
+    k_eatom.sync_host();
+  }
+
+  if (vflag_atom) {
+    k_vatom.template modify<DeviceType>();
+    k_vatom.sync_host();
+  }
+
+  if (vflag_fdotr) pair_virial_fdotr_compute(this);
+}
+
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+KK_FLOAT PairCoulCutSoftKokkos<DeviceType>::
+compute_fcoul(const KK_FLOAT& rsq, const int& /*i*/, const int&j, const int& itype,
+              const int& jtype, const KK_FLOAT& factor_coul, const KK_FLOAT& qtmp) const {
+  const KK_FLOAT lam1 = (STACKPARAMS?m_params[itype][jtype].lam1:params(itype,jtype).lam1);
+  const KK_FLOAT lam2 = (STACKPARAMS?m_params[itype][jtype].lam2:params(itype,jtype).lam2);
+
+  const KK_FLOAT denc = Kokkos::sqrt(lam2 + rsq);
+
+  // already a force/r quantity, as in the base style
+
+  return factor_coul * qqrd2e * lam1 * qtmp * q(j) / (denc*denc*denc);
+}
+
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+KK_FLOAT PairCoulCutSoftKokkos<DeviceType>::
+compute_ecoul(const KK_FLOAT& rsq, const int& /*i*/, const int&j, const int& itype,
+              const int& jtype, const KK_FLOAT& factor_coul, const KK_FLOAT& qtmp) const {
+  const KK_FLOAT lam1 = (STACKPARAMS?m_params[itype][jtype].lam1:params(itype,jtype).lam1);
+  const KK_FLOAT lam2 = (STACKPARAMS?m_params[itype][jtype].lam2:params(itype,jtype).lam2);
+
+  const KK_FLOAT denc = Kokkos::sqrt(lam2 + rsq);
+
+  return factor_coul * qqrd2e * lam1 * qtmp * q(j) / denc;
+}
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairCoulCutSoftKokkos<DeviceType>::allocate()
+{
+  PairCoulCutSoft::allocate();
+
+  int n = atom->ntypes;
+  memory->destroy(cutsq);
+  memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
+  d_cutsq = k_cutsq.template view<DeviceType>();
+
+  k_cut_ljsq = DAT::tdual_kkfloat_2d("pair:cut_ljsq",n+1,n+1);
+  d_cut_ljsq = k_cut_ljsq.template view<DeviceType>();
+  k_cut_coulsq = DAT::tdual_kkfloat_2d("pair:cut_coulsq",n+1,n+1);
+  d_cut_coulsq = k_cut_coulsq.template view<DeviceType>();
+
+  k_params = Kokkos::DualView<params_coul**,Kokkos::LayoutRight,DeviceType>("PairCoulCutSoft::params",n+1,n+1);
+  params = k_params.template view<DeviceType>();
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairCoulCutSoftKokkos<DeviceType>::init_style()
+{
+  PairCoulCutSoft::init_style();
+
+  // adjust neighbor list request for KOKKOS
+
+  neighflag = lmp->kokkos->neighflag;
+  auto request = neighbor->find_request(this);
+  request->set_kokkos_host(std::is_same_v<DeviceType,LMPHostType> &&
+                           !std::is_same_v<DeviceType,LMPDeviceType>);
+  request->set_kokkos_device(std::is_same_v<DeviceType,LMPDeviceType>);
+  if (neighflag == FULL) request->enable_full();
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+double PairCoulCutSoftKokkos<DeviceType>::init_one(int i, int j)
+{
+  double cutone = PairCoulCutSoft::init_one(i,j);
+
+  k_params.view_host()(i,j).lam1 = static_cast<KK_FLOAT>(lam1[i][j]);
+  k_params.view_host()(i,j).lam2 = static_cast<KK_FLOAT>(lam2[i][j]);
+  k_params.view_host()(i,j).cutsq = static_cast<KK_FLOAT>(cutone*cutone);
+  k_params.view_host()(j,i) = k_params.view_host()(i,j);
+
+  if (i<MAX_TYPES_STACKPARAMS+1 && j<MAX_TYPES_STACKPARAMS+1) {
+    m_params[i][j] = m_params[j][i] = k_params.view_host()(i,j);
+    m_cutsq[j][i] = m_cutsq[i][j] = static_cast<KK_FLOAT>(cutone*cutone);
+    m_cut_ljsq[j][i] = m_cut_ljsq[i][j] = static_cast<KK_FLOAT>(cutone*cutone);
+    m_cut_coulsq[j][i] = m_cut_coulsq[i][j] = static_cast<KK_FLOAT>(cutone*cutone);
+  }
+  k_cutsq.view_host()(i,j) = k_cutsq.view_host()(j,i) = cutone*cutone;
+  k_cutsq.modify_host();
+  k_cut_ljsq.view_host()(i,j) = k_cut_ljsq.view_host()(j,i) = static_cast<KK_FLOAT>(cutone*cutone);
+  k_cut_ljsq.modify_host();
+  k_cut_coulsq.view_host()(i,j) = k_cut_coulsq.view_host()(j,i) = static_cast<KK_FLOAT>(cutone*cutone);
+  k_cut_coulsq.modify_host();
+  k_params.modify_host();
+
+  return cutone;
+}
+
+
+
+namespace LAMMPS_NS {
+template class PairCoulCutSoftKokkos<LMPDeviceType>;
+#ifdef LMP_KOKKOS_GPU
+template class PairCoulCutSoftKokkos<LMPHostType>;
+#endif
+}
+
diff --git a/src/KOKKOS/pair_coul_cut_soft_kokkos.h b/src/KOKKOS/pair_coul_cut_soft_kokkos.h
new file mode 100644
index 00000000000..2c6429ddaab
--- /dev/null
+++ b/src/KOKKOS/pair_coul_cut_soft_kokkos.h
@@ -0,0 +1,142 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+// clang-format off
+PairStyle(coul/cut/soft/kk,PairCoulCutSoftKokkos<LMPDeviceType>);
+PairStyle(coul/cut/soft/kk/device,PairCoulCutSoftKokkos<LMPDeviceType>);
+PairStyle(coul/cut/soft/kk/host,PairCoulCutSoftKokkos<LMPHostType>);
+// clang-format on
+#else
+
+// clang-format off
+#ifndef LMP_PAIR_COUL_CUT_SOFT_KOKKOS_H
+#define LMP_PAIR_COUL_CUT_SOFT_KOKKOS_H
+
+#include "pair_kokkos.h"
+#include "pair_coul_cut_soft.h"
+#include "neigh_list_kokkos.h"
+
+namespace LAMMPS_NS {
+
+template<class DeviceType>
+class PairCoulCutSoftKokkos : public PairCoulCutSoft {
+ public:
+  enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF};
+  enum {COUL_FLAG=1};
+  typedef DeviceType device_type;
+  typedef ArrayTypes<DeviceType> AT;
+  PairCoulCutSoftKokkos(class LAMMPS *);
+  ~PairCoulCutSoftKokkos() override;
+
+  void compute(int, int) override;
+
+  void init_style() override;
+  double init_one(int, int) override;
+
+  struct params_coul{
+// NOLINTNEXTLINE
+    KOKKOS_INLINE_FUNCTION
+    params_coul() {cutsq=0;lam1=0;lam2=0;};
+// NOLINTNEXTLINE
+    KOKKOS_INLINE_FUNCTION
+    params_coul(int /*i*/) {cutsq=0;lam1=0;lam2=0;};
+    KK_FLOAT cutsq, lam1, lam2;
+  };
+
+ protected:
+  template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  KK_FLOAT compute_fpair(const KK_FLOAT& /*rsq*/, const int& /*i*/, const int& /*j*/,
+                        const int& /*itype*/, const int& /*jtype*/) const { return 0.0; }
+
+  template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  KK_FLOAT compute_fcoul(const KK_FLOAT& rsq, const int& i, const int&j,
+                        const int& itype, const int& jtype, const KK_FLOAT& factor_coul, const KK_FLOAT& qtmp) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  KK_FLOAT compute_evdwl(const KK_FLOAT& /*rsq*/, const int& /*i*/, const int& /*j*/,
+                        const int& /*itype*/, const int& /*jtype*/) const { return 0; }
+
+  template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  KK_FLOAT compute_ecoul(const KK_FLOAT& rsq, const int& i, const int&j,
+                        const int& itype, const int& jtype, const KK_FLOAT& factor_coul, const KK_FLOAT& qtmp) const;
+
+  Kokkos::DualView<params_coul**,Kokkos::LayoutRight,DeviceType> k_params;
+  typename Kokkos::DualView<params_coul**,
+    Kokkos::LayoutRight,DeviceType>::t_dev_const_um params;
+  // hardwired to space for 12 atom types
+  params_coul m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+
+  KK_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  KK_FLOAT m_cut_ljsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  KK_FLOAT m_cut_coulsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  typename AT::t_kkfloat_1d_3_lr_randomread x;
+  typename AT::t_kkfloat_1d_3_lr c_x;
+  typename AT::t_kkacc_1d_3 f;
+  typename AT::t_kkfloat_1d_randomread q;
+  typename AT::t_int_1d_randomread type;
+
+  DAT::ttransform_kkacc_1d k_eatom;
+  DAT::ttransform_kkacc_1d_6 k_vatom;
+  typename AT::t_kkacc_1d d_eatom;
+  typename AT::t_kkacc_1d_6 d_vatom;
+
+  int newton_pair;
+
+  DAT::ttransform_kkfloat_2d k_cutsq;
+  typename AT::t_kkfloat_2d d_cutsq;
+  DAT::tdual_kkfloat_2d k_cut_ljsq;
+  typename AT::t_kkfloat_2d d_cut_ljsq;
+  DAT::tdual_kkfloat_2d k_cut_coulsq;
+  typename AT::t_kkfloat_2d d_cut_coulsq;
+
+
+  int neighflag;
+  int nlocal,nall,eflag,vflag;
+
+  KK_FLOAT special_coul[4];
+  KK_FLOAT special_lj[4];
+  KK_FLOAT qqrd2e;
+
+  void allocate() override;
+  friend struct PairComputeFunctor<PairCoulCutSoftKokkos,FULL,true,0>;
+  friend struct PairComputeFunctor<PairCoulCutSoftKokkos,FULL,true,1>;
+  friend struct PairComputeFunctor<PairCoulCutSoftKokkos,HALF,true>;
+  friend struct PairComputeFunctor<PairCoulCutSoftKokkos,HALFTHREAD,true>;
+  friend struct PairComputeFunctor<PairCoulCutSoftKokkos,FULL,false,0>;
+  friend struct PairComputeFunctor<PairCoulCutSoftKokkos,FULL,false,1>;
+  friend struct PairComputeFunctor<PairCoulCutSoftKokkos,HALF,false>;
+  friend struct PairComputeFunctor<PairCoulCutSoftKokkos,HALFTHREAD,false>;
+  friend EV_FLOAT pair_compute_neighlist<PairCoulCutSoftKokkos,FULL,0>(PairCoulCutSoftKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairCoulCutSoftKokkos,FULL,1>(PairCoulCutSoftKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairCoulCutSoftKokkos,HALF>(PairCoulCutSoftKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairCoulCutSoftKokkos,HALFTHREAD>(PairCoulCutSoftKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute<PairCoulCutSoftKokkos,void>(PairCoulCutSoftKokkos*,
+                                                       NeighListKokkos<DeviceType>*);
+  friend void pair_virial_fdotr_compute<PairCoulCutSoftKokkos>(PairCoulCutSoftKokkos*);
+
+};
+
+}
+
+#endif
+#endif
+
diff --git a/src/KOKKOS/pair_coul_long_cs_kokkos.cpp b/src/KOKKOS/pair_coul_long_cs_kokkos.cpp
new file mode 100644
index 00000000000..2b1ae4f5c08
--- /dev/null
+++ b/src/KOKKOS/pair_coul_long_cs_kokkos.cpp
@@ -0,0 +1,492 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Ray Shan (SNL)
+------------------------------------------------------------------------- */
+
+#include "pair_coul_long_cs_kokkos.h"
+
+#include "atom_kokkos.h"
+#include "atom_masks.h"
+#include "error.h"
+#include "ewald_const.h"
+#include "force.h"
+#include "kokkos.h"
+#include "memory_kokkos.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "neighbor.h"
+#include "respa.h"
+#include "update.h"
+
+#include <cmath>
+#include <cstring>
+
+using namespace LAMMPS_NS;
+
+// the core/shell Ewald correction uses a longer erfc series than the A1..A5
+// form of the parent style, and a minimal separation so that r = 0
+// core/shell pairs stay finite until the special-bond factor removes them;
+// both are taken verbatim from the CPU style
+
+// the B series goes with its own EWALD_P, not the value EwaldConst pairs
+// with A1..A5
+
+static constexpr double EWALD_P_CS = 9.95473818e-1;
+
+static constexpr double B0 = -0.1335096380159268;
+static constexpr double B1 = -2.57839507e-1;
+static constexpr double B2 = -1.37203639e-1;
+static constexpr double B3 = -8.88822059e-3;
+static constexpr double B4 = -5.80844129e-3;
+static constexpr double B5 =  1.14652755e-1;
+
+static constexpr double EPSILON = 1.0e-20;
+static constexpr double EPS_EWALD = 1.0e-6;
+static constexpr double EPS_EWALD_SQR = 1.0e-12;
+using namespace EwaldConst;
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairCoulLongCSKokkos<DeviceType>::PairCoulLongCSKokkos(LAMMPS *lmp):PairCoulLongCS(lmp)
+{
+  respa_enable = 0;
+
+  kokkosable = 1;
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = X_MASK | F_MASK | TYPE_MASK | Q_MASK | ENERGY_MASK | VIRIAL_MASK;
+  datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairCoulLongCSKokkos<DeviceType>::~PairCoulLongCSKokkos()
+{
+  if (copymode) return;
+
+  if (allocated) {
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->destroy_kokkos(k_cutsq,cutsq);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairCoulLongCSKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
+{
+  eflag = eflag_in;
+  vflag = vflag_in;
+
+  if (neighflag == FULL) no_virial_fdotr_compute = 1;
+
+  ev_init(eflag,vflag,0);
+
+  // reallocate per-atom arrays if necessary
+
+  if (eflag_atom) {
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+    d_eatom = k_eatom.view<DeviceType>();
+  }
+  if (vflag_atom) {
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,"pair:vatom");
+    d_vatom = k_vatom.view<DeviceType>();
+  }
+
+  atomKK->sync(execution_space,datamask_read);
+  k_cutsq.template sync<DeviceType>();
+  k_params.template sync<DeviceType>();
+  if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
+  else atomKK->modified(execution_space,F_MASK);
+
+  x = atomKK->k_x.view<DeviceType>();
+  c_x = atomKK->k_x.view<DeviceType>();
+  f = atomKK->k_f.view<DeviceType>();
+  q = atomKK->k_q.view<DeviceType>();
+  type = atomKK->k_type.view<DeviceType>();
+  nlocal = atom->nlocal;
+  nall = atom->nlocal + atom->nghost;
+  qqrd2e = static_cast<KK_FLOAT>(force->qqrd2e);
+  newton_pair = force->newton_pair;
+  special_lj[0] = static_cast<KK_FLOAT>(force->special_lj[0]);
+  special_lj[1] = static_cast<KK_FLOAT>(force->special_lj[1]);
+  special_lj[2] = static_cast<KK_FLOAT>(force->special_lj[2]);
+  special_lj[3] = static_cast<KK_FLOAT>(force->special_lj[3]);
+  special_coul[0] = static_cast<KK_FLOAT>(force->special_coul[0]);
+  special_coul[1] = static_cast<KK_FLOAT>(force->special_coul[1]);
+  special_coul[2] = static_cast<KK_FLOAT>(force->special_coul[2]);
+  special_coul[3] = static_cast<KK_FLOAT>(force->special_coul[3]);
+
+  // loop over neighbors of my atoms
+
+  copymode = 1;
+
+  EV_FLOAT ev;
+  if (ncoultablebits)
+    ev = pair_compute<PairCoulLongCSKokkos<DeviceType>,CoulLongTable<1> >
+      (this,(NeighListKokkos<DeviceType>*)list);
+  else
+    ev = pair_compute<PairCoulLongCSKokkos<DeviceType>,CoulLongTable<0> >
+      (this,(NeighListKokkos<DeviceType>*)list);
+
+
+  if (eflag) {
+    eng_vdwl += static_cast<double>(ev.evdwl);
+    eng_coul += static_cast<double>(ev.ecoul);
+  }
+  if (vflag_global) {
+    virial[0] += static_cast<double>(ev.v[0]);
+    virial[1] += static_cast<double>(ev.v[1]);
+    virial[2] += static_cast<double>(ev.v[2]);
+    virial[3] += static_cast<double>(ev.v[3]);
+    virial[4] += static_cast<double>(ev.v[4]);
+    virial[5] += static_cast<double>(ev.v[5]);
+  }
+
+  if (eflag_atom) {
+    k_eatom.template modify<DeviceType>();
+    k_eatom.sync_host();
+  }
+
+  if (vflag_atom) {
+    k_vatom.template modify<DeviceType>();
+    k_vatom.sync_host();
+  }
+
+  if (vflag_fdotr) pair_virial_fdotr_compute(this);
+
+  copymode = 0;
+}
+
+/* ----------------------------------------------------------------------
+   compute coulomb pair force between atoms i and j
+   ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+template<bool STACKPARAMS,  class Specialisation>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+KK_FLOAT PairCoulLongCSKokkos<DeviceType>::
+compute_fcoul(const KK_FLOAT& rsq, const int& /*i*/, const int&j,
+              const int& /*itype*/, const int& /*jtype*/,
+              const KK_FLOAT& factor_coul, const KK_FLOAT& qtmp) const {
+  const KK_FLOAT g_ewald_kk = static_cast<KK_FLOAT>(g_ewald);
+  const KK_FLOAT tabinnersq_kk = static_cast<KK_FLOAT>(tabinnersq);
+
+  // r = 0 must stay finite here; the special-bond factor removes the pair
+
+  const KK_FLOAT rsq_cs = rsq + static_cast<KK_FLOAT>(EPSILON);
+
+  if (Specialisation::DoTable && rsq_cs > tabinnersq_kk) {
+    union_int_float_t rsq_lookup;
+    rsq_lookup.f = rsq_cs;
+    const int itable = (rsq_lookup.i & ncoulmask) >> ncoulshiftbits;
+    const KK_FLOAT fraction = ((KK_FLOAT)rsq_lookup.f - d_rtable[itable]) * d_drtable[itable];
+    const KK_FLOAT table = d_ftable[itable] + fraction*d_dftable[itable];
+    KK_FLOAT forcecoul = qtmp*q[j] * table;
+    if (factor_coul < static_cast<KK_FLOAT>(1.0)) {
+      const KK_FLOAT ctable = d_ctable[itable] + fraction*d_dctable[itable];
+      const KK_FLOAT prefactor = qtmp*q[j] * ctable;
+      forcecoul -= (static_cast<KK_FLOAT>(1.0)-factor_coul)*prefactor;
+    }
+    return forcecoul/rsq_cs;
+  } else {
+    const KK_FLOAT r = Kokkos::sqrt(rsq_cs);
+
+    if (factor_coul < static_cast<KK_FLOAT>(1.0)) {
+
+      // a bonded core/shell pair needs the minimal separation EPS_EWALD added
+      // to both the prefactor and the Ewald argument to keep the approximation
+      // valid, and the 1/r^2 scaling adjusted to match
+
+      const KK_FLOAT reps = r + static_cast<KK_FLOAT>(EPS_EWALD);
+      const KK_FLOAT grij = g_ewald_kk * reps;
+      const KK_FLOAT expm2 = Kokkos::exp(-grij*grij);
+      const KK_FLOAT t = static_cast<KK_FLOAT>(1.0) /
+        (static_cast<KK_FLOAT>(1.0) + static_cast<KK_FLOAT>(EWALD_P_CS)*grij);
+      const KK_FLOAT u = static_cast<KK_FLOAT>(1.0) - t;
+      const KK_FLOAT erfc = t * (static_cast<KK_FLOAT>(1.0)+u*(static_cast<KK_FLOAT>(B0)+
+        u*(static_cast<KK_FLOAT>(B1)+u*(static_cast<KK_FLOAT>(B2)+u*(static_cast<KK_FLOAT>(B3)+
+        u*(static_cast<KK_FLOAT>(B4)+u*static_cast<KK_FLOAT>(B5))))))) * expm2;
+      const KK_FLOAT prefactor = qqrd2e * qtmp*q[j] / reps;
+      const KK_FLOAT forcecoul = prefactor * (erfc + static_cast<KK_FLOAT>(EWALD_F)*grij*expm2 -
+                                              (static_cast<KK_FLOAT>(1.0)-factor_coul));
+      return forcecoul / (rsq_cs + static_cast<KK_FLOAT>(EPS_EWALD_SQR));
+
+    } else {
+
+      const KK_FLOAT grij = g_ewald_kk * r;
+      const KK_FLOAT expm2 = Kokkos::exp(-grij*grij);
+      const KK_FLOAT t = static_cast<KK_FLOAT>(1.0) /
+        (static_cast<KK_FLOAT>(1.0) + static_cast<KK_FLOAT>(EWALD_P_CS)*grij);
+      const KK_FLOAT u = static_cast<KK_FLOAT>(1.0) - t;
+      const KK_FLOAT erfc = t * (static_cast<KK_FLOAT>(1.0)+u*(static_cast<KK_FLOAT>(B0)+
+        u*(static_cast<KK_FLOAT>(B1)+u*(static_cast<KK_FLOAT>(B2)+u*(static_cast<KK_FLOAT>(B3)+
+        u*(static_cast<KK_FLOAT>(B4)+u*static_cast<KK_FLOAT>(B5))))))) * expm2;
+      const KK_FLOAT prefactor = qqrd2e * qtmp*q[j] / r;
+      const KK_FLOAT forcecoul = prefactor * (erfc + static_cast<KK_FLOAT>(EWALD_F)*grij*expm2);
+      return forcecoul / rsq_cs;
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   compute coulomb pair potential energy between atoms i and j
+   ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+KK_FLOAT PairCoulLongCSKokkos<DeviceType>::
+compute_ecoul(const KK_FLOAT& rsq, const int& /*i*/, const int&j,
+              const int& /*itype*/, const int& /*jtype*/,
+              const KK_FLOAT& factor_coul, const KK_FLOAT& qtmp) const {
+  const KK_FLOAT g_ewald_kk = static_cast<KK_FLOAT>(g_ewald);
+  const KK_FLOAT tabinnersq_kk = static_cast<KK_FLOAT>(tabinnersq);
+
+  const KK_FLOAT rsq_cs = rsq + static_cast<KK_FLOAT>(EPSILON);
+
+  if (Specialisation::DoTable && rsq_cs > tabinnersq_kk) {
+    union_int_float_t rsq_lookup;
+    rsq_lookup.f = rsq_cs;
+    const int itable = (rsq_lookup.i & ncoulmask) >> ncoulshiftbits;
+    const KK_FLOAT fraction = ((KK_FLOAT)rsq_lookup.f - d_rtable[itable]) * d_drtable[itable];
+    const KK_FLOAT table = d_etable[itable] + fraction*d_detable[itable];
+    KK_FLOAT ecoul = qtmp*q[j] * table;
+    if (factor_coul < static_cast<KK_FLOAT>(1.0)) {
+      const KK_FLOAT ctable = d_ctable[itable] + fraction*d_dctable[itable];
+      const KK_FLOAT prefactor = qtmp*q[j] * ctable;
+      ecoul -= (static_cast<KK_FLOAT>(1.0)-factor_coul)*prefactor;
+    }
+    return ecoul;
+  } else {
+    const KK_FLOAT r = Kokkos::sqrt(rsq_cs);
+    const KK_FLOAT reps = (factor_coul < static_cast<KK_FLOAT>(1.0)) ?
+      r + static_cast<KK_FLOAT>(EPS_EWALD) : r;
+    {
+      const KK_FLOAT grij = g_ewald_kk * reps;
+      const KK_FLOAT expm2 = Kokkos::exp(-grij*grij);
+      const KK_FLOAT t = static_cast<KK_FLOAT>(1.0) /
+        (static_cast<KK_FLOAT>(1.0) + static_cast<KK_FLOAT>(EWALD_P_CS)*grij);
+      const KK_FLOAT u = static_cast<KK_FLOAT>(1.0) - t;
+      const KK_FLOAT erfc = t * (static_cast<KK_FLOAT>(1.0)+u*(static_cast<KK_FLOAT>(B0)+
+        u*(static_cast<KK_FLOAT>(B1)+u*(static_cast<KK_FLOAT>(B2)+u*(static_cast<KK_FLOAT>(B3)+
+        u*(static_cast<KK_FLOAT>(B4)+u*static_cast<KK_FLOAT>(B5))))))) * expm2;
+      const KK_FLOAT prefactor = qqrd2e * qtmp*q[j] / reps;
+      KK_FLOAT ecoul = prefactor * erfc;
+      if (factor_coul < static_cast<KK_FLOAT>(1.0))
+        ecoul -= (static_cast<KK_FLOAT>(1.0)-factor_coul)*prefactor;
+      return ecoul;
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairCoulLongCSKokkos<DeviceType>::allocate()
+{
+  PairCoulLongCS::allocate();
+
+  int n = atom->ntypes;
+
+  memory->destroy(cutsq);
+  memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
+  d_cutsq = k_cutsq.template view<DeviceType>();
+
+  d_cut_ljsq = typename AT::t_kkfloat_2d("pair:cut_ljsq",n+1,n+1);
+  d_cut_coulsq = typename AT::t_kkfloat_2d("pair:cut_coulsq",n+1,n+1);
+
+  k_params = Kokkos::DualView<params_coul**,Kokkos::LayoutRight,DeviceType>("PairCoulLongCS::params",n+1,n+1);
+  params = k_params.template view<DeviceType>();
+}
+
+template<class DeviceType>
+void PairCoulLongCSKokkos<DeviceType>::init_tables(double cut_coul, double *cut_respa)
+{
+  Pair::init_tables(cut_coul,cut_respa);
+
+  typedef typename AT::t_kkfloat_1d table_type;
+  typedef HAT::t_kkfloat_1d host_table_type;
+
+  int ntable = 1;
+  for (int i = 0; i < ncoultablebits; i++) ntable *= 2;
+
+
+  // Copy rtable and drtable
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+  for (int i = 0; i < ntable; i++) {
+    h_table(i) = static_cast<KK_FLOAT>(rtable[i]);
+  }
+  Kokkos::deep_copy(d_table,h_table);
+  d_rtable = d_table;
+  }
+
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+  for (int i = 0; i < ntable; i++) {
+    h_table(i) = static_cast<KK_FLOAT>(drtable[i]);
+  }
+  Kokkos::deep_copy(d_table,h_table);
+  d_drtable = d_table;
+  }
+
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+
+  // Copy ftable and dftable
+  for (int i = 0; i < ntable; i++) {
+    h_table(i) = static_cast<KK_FLOAT>(ftable[i]);
+  }
+  Kokkos::deep_copy(d_table,h_table);
+  d_ftable = d_table;
+  }
+
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+
+  for (int i = 0; i < ntable; i++) {
+    h_table(i) = static_cast<KK_FLOAT>(dftable[i]);
+  }
+  Kokkos::deep_copy(d_table,h_table);
+  d_dftable = d_table;
+  }
+
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+
+  // Copy ctable and dctable
+  for (int i = 0; i < ntable; i++) {
+    h_table(i) = static_cast<KK_FLOAT>(ctable[i]);
+  }
+  Kokkos::deep_copy(d_table,h_table);
+  d_ctable = d_table;
+  }
+
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+
+  for (int i = 0; i < ntable; i++) {
+    h_table(i) = static_cast<KK_FLOAT>(dctable[i]);
+  }
+  Kokkos::deep_copy(d_table,h_table);
+  d_dctable = d_table;
+  }
+
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+
+  // Copy etable and detable
+  for (int i = 0; i < ntable; i++) {
+    h_table(i) = static_cast<KK_FLOAT>(etable[i]);
+  }
+  Kokkos::deep_copy(d_table,h_table);
+  d_etable = d_table;
+  }
+
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+
+  for (int i = 0; i < ntable; i++) {
+    h_table(i) = static_cast<KK_FLOAT>(detable[i]);
+  }
+  Kokkos::deep_copy(d_table,h_table);
+  d_detable = d_table;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairCoulLongCSKokkos<DeviceType>::init_style()
+{
+  PairCoulLongCS::init_style();
+
+  Kokkos::deep_copy(d_cut_coulsq,static_cast<KK_FLOAT>(cut_coulsq));
+  Kokkos::deep_copy(d_cut_ljsq,static_cast<KK_FLOAT>(cut_coulsq));
+
+  // error if rRESPA with inner levels
+
+  if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) {
+    int respa = 0;
+    if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
+    if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
+    if (respa)
+      error->all(FLERR,"Cannot use Kokkos pair style with rRESPA inner/middle");
+  }
+
+  // adjust neighbor list request for KOKKOS
+
+  neighflag = lmp->kokkos->neighflag;
+  auto request = neighbor->find_request(this);
+  request->set_kokkos_host(std::is_same_v<DeviceType,LMPHostType> &&
+                           !std::is_same_v<DeviceType,LMPDeviceType>);
+  request->set_kokkos_device(std::is_same_v<DeviceType,LMPDeviceType>);
+  if (neighflag == FULL) request->enable_full();
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+double PairCoulLongCSKokkos<DeviceType>::init_one(int i, int j)
+{
+  double cutone = PairCoulLongCS::init_one(i,j);
+
+  k_params.view_host()(i,j).cut_coulsq = static_cast<KK_FLOAT>(cut_coulsq);
+
+  k_params.view_host()(j,i) = k_params.view_host()(i,j);
+  if (i<MAX_TYPES_STACKPARAMS+1 && j<MAX_TYPES_STACKPARAMS+1) {
+    m_params[i][j] = m_params[j][i] = k_params.view_host()(i,j);
+    m_cutsq[j][i] = m_cutsq[i][j] = static_cast<KK_FLOAT>(cutone*cutone);
+    m_cut_coulsq[j][i] = m_cut_coulsq[i][j] = static_cast<KK_FLOAT>(cut_coulsq);
+    m_cut_ljsq[j][i] = m_cut_ljsq[i][j] = static_cast<KK_FLOAT>(cut_coulsq);
+  }
+
+  k_cutsq.view_host()(i,j) = cutone*cutone;
+  k_cutsq.modify_host();
+  k_params.modify_host();
+
+  return cutone;
+}
+
+namespace LAMMPS_NS {
+template class PairCoulLongCSKokkos<LMPDeviceType>;
+#ifdef LMP_KOKKOS_GPU
+template class PairCoulLongCSKokkos<LMPHostType>;
+#endif
+}
+
diff --git a/src/KOKKOS/pair_coul_long_cs_kokkos.h b/src/KOKKOS/pair_coul_long_cs_kokkos.h
new file mode 100644
index 00000000000..ee337cc3653
--- /dev/null
+++ b/src/KOKKOS/pair_coul_long_cs_kokkos.h
@@ -0,0 +1,158 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+// clang-format off
+PairStyle(coul/long/cs/kk,PairCoulLongCSKokkos<LMPDeviceType>);
+PairStyle(coul/long/cs/kk/device,PairCoulLongCSKokkos<LMPDeviceType>);
+PairStyle(coul/long/cs/kk/host,PairCoulLongCSKokkos<LMPHostType>);
+// clang-format on
+#else
+
+// clang-format off
+#ifndef LMP_PAIR_COUL_LONG_CS_KOKKOS_H
+#define LMP_PAIR_COUL_LONG_CS_KOKKOS_H
+
+#include "pair_kokkos.h"
+#include "pair_coul_long_cs.h"
+#include "neigh_list_kokkos.h"
+
+namespace LAMMPS_NS {
+
+template<class DeviceType>
+class PairCoulLongCSKokkos : public PairCoulLongCS {
+ public:
+  enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF};
+  enum {COUL_FLAG=1};
+  typedef DeviceType device_type;
+  typedef ArrayTypes<DeviceType> AT;
+  PairCoulLongCSKokkos(class LAMMPS *);
+  ~PairCoulLongCSKokkos() override;
+
+  void compute(int, int) override;
+
+  void init_tables(double cut_coul, double *cut_respa) override;
+  void init_style() override;
+  double init_one(int, int) override;
+
+  struct params_coul{
+// NOLINTNEXTLINE
+    KOKKOS_INLINE_FUNCTION
+    params_coul() {cut_coulsq=0;};
+// NOLINTNEXTLINE
+    KOKKOS_INLINE_FUNCTION
+    params_coul(int /*i*/) {cut_coulsq=0;};
+    KK_FLOAT cut_coulsq;
+  };
+
+ protected:
+  template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  KK_FLOAT compute_fpair(const KK_FLOAT& /*rsq*/, const int& /*i*/, const int& /*j*/,
+                        const int& /*itype*/, const int& /*jtype*/) const { return 0.0; }
+
+  template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  KK_FLOAT compute_fcoul(const KK_FLOAT& rsq, const int& i, const int&j, const int& itype,
+                        const int& jtype, const KK_FLOAT& factor_coul, const KK_FLOAT& qtmp) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  KK_FLOAT compute_evdwl(const KK_FLOAT& /*rsq*/, const int& /*i*/, const int& /*j*/,
+                        const int& /*itype*/, const int& /*jtype*/) const { return 0; }
+
+  template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  KK_FLOAT compute_ecoul(const KK_FLOAT& rsq, const int& i, const int&j,
+                        const int& itype, const int& jtype, const KK_FLOAT& factor_coul, const KK_FLOAT& qtmp) const;
+
+  Kokkos::DualView<params_coul**,Kokkos::LayoutRight,DeviceType> k_params;
+  typename Kokkos::DualView<params_coul**,
+    Kokkos::LayoutRight,DeviceType>::t_dev_const_um params;
+  // hardwired to space for 12 atom types
+  params_coul m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+
+  KK_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  KK_FLOAT m_cut_ljsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  KK_FLOAT m_cut_coulsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  typename AT::t_kkfloat_1d_3_lr_randomread x;
+  typename AT::t_kkfloat_1d_3_lr c_x;
+  typename AT::t_kkacc_1d_3 f;
+  typename AT::t_int_1d_randomread type;
+  typename AT::t_kkfloat_1d_randomread q;
+
+  DAT::ttransform_kkacc_1d k_eatom;
+  DAT::ttransform_kkacc_1d_6 k_vatom;
+  typename AT::t_kkacc_1d d_eatom;
+  typename AT::t_kkacc_1d_6 d_vatom;
+
+  int newton_pair;
+
+  DAT::ttransform_kkfloat_2d k_cutsq;
+  typename AT::t_kkfloat_2d d_cutsq;
+  typename AT::t_kkfloat_2d d_cut_ljsq;
+  typename AT::t_kkfloat_2d d_cut_coulsq;
+
+  typename AT::t_kkfloat_1d_randomread
+    d_rtable, d_drtable, d_ftable, d_dftable,
+    d_ctable, d_dctable, d_etable, d_detable;
+
+  int neighflag;
+  int nlocal,nall,eflag,vflag;
+
+  KK_FLOAT special_lj[4], special_coul[4];
+  KK_FLOAT qqrd2e;
+
+  void allocate() override;
+
+  friend struct PairComputeFunctor<PairCoulLongCSKokkos,FULL,true,0,CoulLongTable<1>>;
+  friend struct PairComputeFunctor<PairCoulLongCSKokkos,FULL,true,1,CoulLongTable<1>>;
+  friend struct PairComputeFunctor<PairCoulLongCSKokkos,HALF,true,0,CoulLongTable<1>>;
+  friend struct PairComputeFunctor<PairCoulLongCSKokkos,HALFTHREAD,true,0,CoulLongTable<1>>;
+  friend struct PairComputeFunctor<PairCoulLongCSKokkos,FULL,false,0,CoulLongTable<1>>;
+  friend struct PairComputeFunctor<PairCoulLongCSKokkos,FULL,false,1,CoulLongTable<1>>;
+  friend struct PairComputeFunctor<PairCoulLongCSKokkos,HALF,false,0,CoulLongTable<1>>;
+  friend struct PairComputeFunctor<PairCoulLongCSKokkos,HALFTHREAD,false,0,CoulLongTable<1>>;
+  friend EV_FLOAT pair_compute_neighlist<PairCoulLongCSKokkos,FULL,0,CoulLongTable<1>>(PairCoulLongCSKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairCoulLongCSKokkos,FULL,1,CoulLongTable<1>>(PairCoulLongCSKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairCoulLongCSKokkos,HALF,0,CoulLongTable<1>>(PairCoulLongCSKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairCoulLongCSKokkos,HALFTHREAD,0,CoulLongTable<1>>(PairCoulLongCSKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute<PairCoulLongCSKokkos,CoulLongTable<1>>(PairCoulLongCSKokkos*,
+                                                            NeighListKokkos<DeviceType>*);
+  friend struct PairComputeFunctor<PairCoulLongCSKokkos,FULL,true,0,CoulLongTable<0>>;
+  friend struct PairComputeFunctor<PairCoulLongCSKokkos,FULL,true,1,CoulLongTable<0>>;
+  friend struct PairComputeFunctor<PairCoulLongCSKokkos,HALF,true,0,CoulLongTable<0>>;
+  friend struct PairComputeFunctor<PairCoulLongCSKokkos,HALFTHREAD,true,0,CoulLongTable<0>>;
+  friend struct PairComputeFunctor<PairCoulLongCSKokkos,FULL,false,0,CoulLongTable<0>>;
+  friend struct PairComputeFunctor<PairCoulLongCSKokkos,FULL,false,1,CoulLongTable<0>>;
+  friend struct PairComputeFunctor<PairCoulLongCSKokkos,HALF,false,0,CoulLongTable<0>>;
+  friend struct PairComputeFunctor<PairCoulLongCSKokkos,HALFTHREAD,false,0,CoulLongTable<0>>;
+  friend EV_FLOAT pair_compute_neighlist<PairCoulLongCSKokkos,FULL,0,CoulLongTable<0>>(PairCoulLongCSKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairCoulLongCSKokkos,FULL,1,CoulLongTable<0>>(PairCoulLongCSKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairCoulLongCSKokkos,HALF,0,CoulLongTable<0>>(PairCoulLongCSKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairCoulLongCSKokkos,HALFTHREAD,0,CoulLongTable<0>>(PairCoulLongCSKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute<PairCoulLongCSKokkos,CoulLongTable<0>>(PairCoulLongCSKokkos*,
+                                                            NeighListKokkos<DeviceType>*);
+  friend void pair_virial_fdotr_compute<PairCoulLongCSKokkos>(PairCoulLongCSKokkos*);
+
+};
+
+}
+
+#endif
+#endif
+
diff --git a/src/KOKKOS/pair_coul_long_soft_kokkos.cpp b/src/KOKKOS/pair_coul_long_soft_kokkos.cpp
new file mode 100644
index 00000000000..c759c616b3c
--- /dev/null
+++ b/src/KOKKOS/pair_coul_long_soft_kokkos.cpp
@@ -0,0 +1,280 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "pair_coul_long_soft_kokkos.h"
+
+#include "atom_kokkos.h"
+#include "atom_masks.h"
+#include "error.h"
+#include "ewald_const.h"
+#include "force.h"
+#include "kokkos.h"
+#include "memory_kokkos.h"
+#include "neigh_request.h"
+#include "neighbor.h"
+
+#include <cmath>
+
+using namespace LAMMPS_NS;
+using namespace EwaldConst;
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairCoulLongSoftKokkos<DeviceType>::PairCoulLongSoftKokkos(LAMMPS *lmp) : PairCoulLongSoft(lmp)
+{
+  kokkosable = 1;
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = X_MASK | F_MASK | TYPE_MASK | Q_MASK | ENERGY_MASK | VIRIAL_MASK;
+  datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairCoulLongSoftKokkos<DeviceType>::~PairCoulLongSoftKokkos()
+{
+  if (copymode) return;
+
+  if (allocated) {
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->destroy_kokkos(k_cutsq, cutsq);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairCoulLongSoftKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
+{
+  eflag = eflag_in;
+  vflag = vflag_in;
+
+
+  if (neighflag == FULL) no_virial_fdotr_compute = 1;
+
+  ev_init(eflag,vflag,0);
+
+  // reallocate per-atom arrays if necessary
+
+  if (eflag_atom) {
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+    d_eatom = k_eatom.view<DeviceType>();
+  }
+  if (vflag_atom) {
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,"pair:vatom");
+    d_vatom = k_vatom.view<DeviceType>();
+  }
+
+  atomKK->sync(execution_space,datamask_read);
+  k_cutsq.template sync<DeviceType>();
+  k_cut_ljsq.template sync<DeviceType>();
+  k_cut_coulsq.template sync<DeviceType>();
+  k_params.template sync<DeviceType>();
+  if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
+  else atomKK->modified(execution_space,F_MASK);
+
+  x = atomKK->k_x.view<DeviceType>();
+  c_x = atomKK->k_x.view<DeviceType>();
+  f = atomKK->k_f.view<DeviceType>();
+  q = atomKK->k_q.view<DeviceType>();
+  type = atomKK->k_type.view<DeviceType>();
+  nlocal = atom->nlocal;
+  nall = atom->nlocal + atom->nghost;
+  newton_pair = force->newton_pair;
+  special_lj[0] = static_cast<KK_FLOAT>(force->special_lj[0]);
+  special_lj[1] = static_cast<KK_FLOAT>(force->special_lj[1]);
+  special_lj[2] = static_cast<KK_FLOAT>(force->special_lj[2]);
+  special_lj[3] = static_cast<KK_FLOAT>(force->special_lj[3]);
+  special_coul[0] = static_cast<KK_FLOAT>(force->special_coul[0]);
+  special_coul[1] = static_cast<KK_FLOAT>(force->special_coul[1]);
+  special_coul[2] = static_cast<KK_FLOAT>(force->special_coul[2]);
+  special_coul[3] = static_cast<KK_FLOAT>(force->special_coul[3]);
+  qqrd2e = static_cast<KK_FLOAT>(force->qqrd2e);
+  g_ewald_kk = static_cast<KK_FLOAT>(g_ewald);
+
+  // loop over neighbors of my atoms
+
+  EV_FLOAT ev = pair_compute<PairCoulLongSoftKokkos<DeviceType>,void >
+    (this,(NeighListKokkos<DeviceType>*)list);
+
+  if (eflag) eng_coul += static_cast<double>(ev.ecoul);
+  if (vflag_global) {
+    virial[0] += static_cast<double>(ev.v[0]);
+    virial[1] += static_cast<double>(ev.v[1]);
+    virial[2] += static_cast<double>(ev.v[2]);
+    virial[3] += static_cast<double>(ev.v[3]);
+    virial[4] += static_cast<double>(ev.v[4]);
+    virial[5] += static_cast<double>(ev.v[5]);
+  }
+
+  if (eflag_atom) {
+    k_eatom.template modify<DeviceType>();
+    k_eatom.sync_host();
+  }
+
+  if (vflag_atom) {
+    k_vatom.template modify<DeviceType>();
+    k_vatom.sync_host();
+  }
+
+  if (vflag_fdotr) pair_virial_fdotr_compute(this);
+}
+
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+KK_FLOAT PairCoulLongSoftKokkos<DeviceType>::
+compute_fcoul(const KK_FLOAT& rsq, const int& /*i*/, const int&j, const int& itype,
+              const int& jtype, const KK_FLOAT& factor_coul, const KK_FLOAT& qtmp) const {
+  const KK_FLOAT lam1 = (STACKPARAMS?m_params[itype][jtype].lam1:params(itype,jtype).lam1);
+  const KK_FLOAT lam2 = (STACKPARAMS?m_params[itype][jtype].lam2:params(itype,jtype).lam2);
+
+  const KK_FLOAT r = Kokkos::sqrt(rsq);
+  const KK_FLOAT grij = g_ewald_kk * r;
+  const KK_FLOAT expm2 = Kokkos::exp(-grij*grij);
+  const KK_FLOAT t = static_cast<KK_FLOAT>(1.0) /
+    (static_cast<KK_FLOAT>(1.0) + static_cast<KK_FLOAT>(EWALD_P)*grij);
+  const KK_FLOAT erfc = t * (static_cast<KK_FLOAT>(A1)+t*(static_cast<KK_FLOAT>(A2)+
+    t*(static_cast<KK_FLOAT>(A3)+t*(static_cast<KK_FLOAT>(A4)+t*static_cast<KK_FLOAT>(A5))))) * expm2;
+
+  const KK_FLOAT denc = Kokkos::sqrt(lam2 + rsq);
+  const KK_FLOAT prefactor = qqrd2e * lam1 * qtmp * q(j) / (denc*denc*denc);
+
+  // already a force/r quantity, as in the base style
+
+  KK_FLOAT forcecoul = prefactor * (erfc + static_cast<KK_FLOAT>(EWALD_F)*grij*expm2);
+  if (factor_coul < static_cast<KK_FLOAT>(1.0))
+    forcecoul -= (static_cast<KK_FLOAT>(1.0)-factor_coul)*prefactor;
+
+  return forcecoul;
+}
+
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+KK_FLOAT PairCoulLongSoftKokkos<DeviceType>::
+compute_ecoul(const KK_FLOAT& rsq, const int& /*i*/, const int&j, const int& itype,
+              const int& jtype, const KK_FLOAT& factor_coul, const KK_FLOAT& qtmp) const {
+  const KK_FLOAT lam1 = (STACKPARAMS?m_params[itype][jtype].lam1:params(itype,jtype).lam1);
+  const KK_FLOAT lam2 = (STACKPARAMS?m_params[itype][jtype].lam2:params(itype,jtype).lam2);
+
+  const KK_FLOAT r = Kokkos::sqrt(rsq);
+  const KK_FLOAT grij = g_ewald_kk * r;
+  const KK_FLOAT expm2 = Kokkos::exp(-grij*grij);
+  const KK_FLOAT t = static_cast<KK_FLOAT>(1.0) /
+    (static_cast<KK_FLOAT>(1.0) + static_cast<KK_FLOAT>(EWALD_P)*grij);
+  const KK_FLOAT erfc = t * (static_cast<KK_FLOAT>(A1)+t*(static_cast<KK_FLOAT>(A2)+
+    t*(static_cast<KK_FLOAT>(A3)+t*(static_cast<KK_FLOAT>(A4)+t*static_cast<KK_FLOAT>(A5))))) * expm2;
+
+  const KK_FLOAT denc = Kokkos::sqrt(lam2 + rsq);
+  const KK_FLOAT prefactor = qqrd2e * lam1 * qtmp * q(j) / denc;
+
+  KK_FLOAT ecoul = prefactor*erfc;
+  if (factor_coul < static_cast<KK_FLOAT>(1.0))
+    ecoul -= (static_cast<KK_FLOAT>(1.0)-factor_coul)*prefactor;
+
+  return ecoul;
+}
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairCoulLongSoftKokkos<DeviceType>::allocate()
+{
+  PairCoulLongSoft::allocate();
+
+  int n = atom->ntypes;
+  memory->destroy(cutsq);
+  memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
+  d_cutsq = k_cutsq.template view<DeviceType>();
+
+  k_cut_ljsq = DAT::tdual_kkfloat_2d("pair:cut_ljsq",n+1,n+1);
+  d_cut_ljsq = k_cut_ljsq.template view<DeviceType>();
+  k_cut_coulsq = DAT::tdual_kkfloat_2d("pair:cut_coulsq",n+1,n+1);
+  d_cut_coulsq = k_cut_coulsq.template view<DeviceType>();
+
+  k_params = Kokkos::DualView<params_coul**,Kokkos::LayoutRight,DeviceType>("PairCoulLongSoft::params",n+1,n+1);
+  params = k_params.template view<DeviceType>();
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairCoulLongSoftKokkos<DeviceType>::init_style()
+{
+  PairCoulLongSoft::init_style();
+
+  // adjust neighbor list request for KOKKOS
+
+  neighflag = lmp->kokkos->neighflag;
+  auto request = neighbor->find_request(this);
+  request->set_kokkos_host(std::is_same_v<DeviceType,LMPHostType> &&
+                           !std::is_same_v<DeviceType,LMPDeviceType>);
+  request->set_kokkos_device(std::is_same_v<DeviceType,LMPDeviceType>);
+  if (neighflag == FULL) request->enable_full();
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+double PairCoulLongSoftKokkos<DeviceType>::init_one(int i, int j)
+{
+  double cutone = PairCoulLongSoft::init_one(i,j);
+
+  k_params.view_host()(i,j).lam1 = static_cast<KK_FLOAT>(lam1[i][j]);
+  k_params.view_host()(i,j).lam2 = static_cast<KK_FLOAT>(lam2[i][j]);
+  // the Coulomb cutoff is a single global value, not one per type pair
+
+  k_params.view_host()(i,j).cutsq = static_cast<KK_FLOAT>(cut_coulsq);
+  k_params.view_host()(j,i) = k_params.view_host()(i,j);
+
+  if (i<MAX_TYPES_STACKPARAMS+1 && j<MAX_TYPES_STACKPARAMS+1) {
+    m_params[i][j] = m_params[j][i] = k_params.view_host()(i,j);
+    m_cutsq[j][i] = m_cutsq[i][j] = static_cast<KK_FLOAT>(cut_coulsq);
+    m_cut_ljsq[j][i] = m_cut_ljsq[i][j] = static_cast<KK_FLOAT>(cut_coulsq);
+    m_cut_coulsq[j][i] = m_cut_coulsq[i][j] = static_cast<KK_FLOAT>(cut_coulsq);
+  }
+  k_cutsq.view_host()(i,j) = k_cutsq.view_host()(j,i) = cut_coulsq;
+  k_cutsq.modify_host();
+  k_cut_ljsq.view_host()(i,j) = k_cut_ljsq.view_host()(j,i) = static_cast<KK_FLOAT>(cut_coulsq);
+  k_cut_ljsq.modify_host();
+  k_cut_coulsq.view_host()(i,j) = k_cut_coulsq.view_host()(j,i) = static_cast<KK_FLOAT>(cut_coulsq);
+  k_cut_coulsq.modify_host();
+  k_params.modify_host();
+
+  return cutone;
+}
+
+
+
+namespace LAMMPS_NS {
+template class PairCoulLongSoftKokkos<LMPDeviceType>;
+#ifdef LMP_KOKKOS_GPU
+template class PairCoulLongSoftKokkos<LMPHostType>;
+#endif
+}
+
diff --git a/src/KOKKOS/pair_coul_long_soft_kokkos.h b/src/KOKKOS/pair_coul_long_soft_kokkos.h
new file mode 100644
index 00000000000..1493ce9b572
--- /dev/null
+++ b/src/KOKKOS/pair_coul_long_soft_kokkos.h
@@ -0,0 +1,143 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+// clang-format off
+PairStyle(coul/long/soft/kk,PairCoulLongSoftKokkos<LMPDeviceType>);
+PairStyle(coul/long/soft/kk/device,PairCoulLongSoftKokkos<LMPDeviceType>);
+PairStyle(coul/long/soft/kk/host,PairCoulLongSoftKokkos<LMPHostType>);
+// clang-format on
+#else
+
+// clang-format off
+#ifndef LMP_PAIR_COUL_LONG_SOFT_KOKKOS_H
+#define LMP_PAIR_COUL_LONG_SOFT_KOKKOS_H
+
+#include "pair_kokkos.h"
+#include "pair_coul_long_soft.h"
+#include "neigh_list_kokkos.h"
+
+namespace LAMMPS_NS {
+
+template<class DeviceType>
+class PairCoulLongSoftKokkos : public PairCoulLongSoft {
+ public:
+  enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF};
+  enum {COUL_FLAG=1};
+  typedef DeviceType device_type;
+  typedef ArrayTypes<DeviceType> AT;
+  PairCoulLongSoftKokkos(class LAMMPS *);
+  ~PairCoulLongSoftKokkos() override;
+
+  void compute(int, int) override;
+
+  void init_style() override;
+  double init_one(int, int) override;
+
+  struct params_coul{
+// NOLINTNEXTLINE
+    KOKKOS_INLINE_FUNCTION
+    params_coul() {cutsq=0;lam1=0;lam2=0;};
+// NOLINTNEXTLINE
+    KOKKOS_INLINE_FUNCTION
+    params_coul(int /*i*/) {cutsq=0;lam1=0;lam2=0;};
+    KK_FLOAT cutsq, lam1, lam2;
+  };
+
+ protected:
+  template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  KK_FLOAT compute_fpair(const KK_FLOAT& /*rsq*/, const int& /*i*/, const int& /*j*/,
+                        const int& /*itype*/, const int& /*jtype*/) const { return 0.0; }
+
+  template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  KK_FLOAT compute_fcoul(const KK_FLOAT& rsq, const int& i, const int&j,
+                        const int& itype, const int& jtype, const KK_FLOAT& factor_coul, const KK_FLOAT& qtmp) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  KK_FLOAT compute_evdwl(const KK_FLOAT& /*rsq*/, const int& /*i*/, const int& /*j*/,
+                        const int& /*itype*/, const int& /*jtype*/) const { return 0; }
+
+  template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  KK_FLOAT compute_ecoul(const KK_FLOAT& rsq, const int& i, const int&j,
+                        const int& itype, const int& jtype, const KK_FLOAT& factor_coul, const KK_FLOAT& qtmp) const;
+
+  Kokkos::DualView<params_coul**,Kokkos::LayoutRight,DeviceType> k_params;
+  typename Kokkos::DualView<params_coul**,
+    Kokkos::LayoutRight,DeviceType>::t_dev_const_um params;
+  // hardwired to space for 12 atom types
+  params_coul m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+
+  KK_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  KK_FLOAT m_cut_ljsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  KK_FLOAT m_cut_coulsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  typename AT::t_kkfloat_1d_3_lr_randomread x;
+  typename AT::t_kkfloat_1d_3_lr c_x;
+  typename AT::t_kkacc_1d_3 f;
+  typename AT::t_kkfloat_1d_randomread q;
+  typename AT::t_int_1d_randomread type;
+
+  DAT::ttransform_kkacc_1d k_eatom;
+  DAT::ttransform_kkacc_1d_6 k_vatom;
+  typename AT::t_kkacc_1d d_eatom;
+  typename AT::t_kkacc_1d_6 d_vatom;
+
+  int newton_pair;
+
+  DAT::ttransform_kkfloat_2d k_cutsq;
+  typename AT::t_kkfloat_2d d_cutsq;
+  DAT::tdual_kkfloat_2d k_cut_ljsq;
+  typename AT::t_kkfloat_2d d_cut_ljsq;
+  DAT::tdual_kkfloat_2d k_cut_coulsq;
+  typename AT::t_kkfloat_2d d_cut_coulsq;
+
+
+  int neighflag;
+  int nlocal,nall,eflag,vflag;
+
+  KK_FLOAT special_coul[4];
+  KK_FLOAT special_lj[4];
+  KK_FLOAT qqrd2e;
+  KK_FLOAT g_ewald_kk;
+
+  void allocate() override;
+  friend struct PairComputeFunctor<PairCoulLongSoftKokkos,FULL,true,0>;
+  friend struct PairComputeFunctor<PairCoulLongSoftKokkos,FULL,true,1>;
+  friend struct PairComputeFunctor<PairCoulLongSoftKokkos,HALF,true>;
+  friend struct PairComputeFunctor<PairCoulLongSoftKokkos,HALFTHREAD,true>;
+  friend struct PairComputeFunctor<PairCoulLongSoftKokkos,FULL,false,0>;
+  friend struct PairComputeFunctor<PairCoulLongSoftKokkos,FULL,false,1>;
+  friend struct PairComputeFunctor<PairCoulLongSoftKokkos,HALF,false>;
+  friend struct PairComputeFunctor<PairCoulLongSoftKokkos,HALFTHREAD,false>;
+  friend EV_FLOAT pair_compute_neighlist<PairCoulLongSoftKokkos,FULL,0>(PairCoulLongSoftKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairCoulLongSoftKokkos,FULL,1>(PairCoulLongSoftKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairCoulLongSoftKokkos,HALF>(PairCoulLongSoftKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairCoulLongSoftKokkos,HALFTHREAD>(PairCoulLongSoftKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute<PairCoulLongSoftKokkos,void>(PairCoulLongSoftKokkos*,
+                                                       NeighListKokkos<DeviceType>*);
+  friend void pair_virial_fdotr_compute<PairCoulLongSoftKokkos>(PairCoulLongSoftKokkos*);
+
+};
+
+}
+
+#endif
+#endif
+
diff --git a/src/KOKKOS/pair_coul_slater_cut_kokkos.cpp b/src/KOKKOS/pair_coul_slater_cut_kokkos.cpp
new file mode 100644
index 00000000000..76f8ee71d6d
--- /dev/null
+++ b/src/KOKKOS/pair_coul_slater_cut_kokkos.cpp
@@ -0,0 +1,257 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "pair_coul_slater_cut_kokkos.h"
+
+#include "atom_kokkos.h"
+#include "atom_masks.h"
+#include "error.h"
+#include "force.h"
+#include "kokkos.h"
+#include "memory_kokkos.h"
+#include "neigh_request.h"
+#include "neighbor.h"
+
+#include <cmath>
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairCoulSlaterCutKokkos<DeviceType>::PairCoulSlaterCutKokkos(LAMMPS *lmp) : PairCoulSlaterCut(lmp)
+{
+  kokkosable = 1;
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = X_MASK | F_MASK | TYPE_MASK | Q_MASK | ENERGY_MASK | VIRIAL_MASK;
+  datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairCoulSlaterCutKokkos<DeviceType>::~PairCoulSlaterCutKokkos()
+{
+  if (copymode) return;
+
+  if (allocated) {
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->destroy_kokkos(k_cutsq, cutsq);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairCoulSlaterCutKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
+{
+  eflag = eflag_in;
+  vflag = vflag_in;
+
+
+  if (neighflag == FULL) no_virial_fdotr_compute = 1;
+
+  ev_init(eflag,vflag,0);
+
+  // reallocate per-atom arrays if necessary
+
+  if (eflag_atom) {
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+    d_eatom = k_eatom.view<DeviceType>();
+  }
+  if (vflag_atom) {
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,"pair:vatom");
+    d_vatom = k_vatom.view<DeviceType>();
+  }
+
+  atomKK->sync(execution_space,datamask_read);
+  k_cutsq.template sync<DeviceType>();
+  k_cut_ljsq.template sync<DeviceType>();
+  k_cut_coulsq.template sync<DeviceType>();
+  k_params.template sync<DeviceType>();
+  if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
+  else atomKK->modified(execution_space,F_MASK);
+
+  x = atomKK->k_x.view<DeviceType>();
+  c_x = atomKK->k_x.view<DeviceType>();
+  f = atomKK->k_f.view<DeviceType>();
+  q = atomKK->k_q.view<DeviceType>();
+  type = atomKK->k_type.view<DeviceType>();
+  nlocal = atom->nlocal;
+  nall = atom->nlocal + atom->nghost;
+  newton_pair = force->newton_pair;
+  special_lj[0] = static_cast<KK_FLOAT>(force->special_lj[0]);
+  special_lj[1] = static_cast<KK_FLOAT>(force->special_lj[1]);
+  special_lj[2] = static_cast<KK_FLOAT>(force->special_lj[2]);
+  special_lj[3] = static_cast<KK_FLOAT>(force->special_lj[3]);
+  special_coul[0] = static_cast<KK_FLOAT>(force->special_coul[0]);
+  special_coul[1] = static_cast<KK_FLOAT>(force->special_coul[1]);
+  special_coul[2] = static_cast<KK_FLOAT>(force->special_coul[2]);
+  special_coul[3] = static_cast<KK_FLOAT>(force->special_coul[3]);
+  qqrd2e = static_cast<KK_FLOAT>(force->qqrd2e);
+  lamda_inv_kk = static_cast<KK_FLOAT>(1.0/lamda);
+
+  // loop over neighbors of my atoms
+
+  EV_FLOAT ev = pair_compute<PairCoulSlaterCutKokkos<DeviceType>,void >
+    (this,(NeighListKokkos<DeviceType>*)list);
+
+  if (eflag) eng_coul += static_cast<double>(ev.ecoul);
+  if (vflag_global) {
+    virial[0] += static_cast<double>(ev.v[0]);
+    virial[1] += static_cast<double>(ev.v[1]);
+    virial[2] += static_cast<double>(ev.v[2]);
+    virial[3] += static_cast<double>(ev.v[3]);
+    virial[4] += static_cast<double>(ev.v[4]);
+    virial[5] += static_cast<double>(ev.v[5]);
+  }
+
+  if (eflag_atom) {
+    k_eatom.template modify<DeviceType>();
+    k_eatom.sync_host();
+  }
+
+  if (vflag_atom) {
+    k_vatom.template modify<DeviceType>();
+    k_vatom.sync_host();
+  }
+
+  if (vflag_fdotr) pair_virial_fdotr_compute(this);
+}
+
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+KK_FLOAT PairCoulSlaterCutKokkos<DeviceType>::
+compute_fcoul(const KK_FLOAT& rsq, const int& /*i*/, const int&j, const int& itype,
+              const int& jtype, const KK_FLOAT& factor_coul, const KK_FLOAT& qtmp) const {
+  const KK_FLOAT scale = (STACKPARAMS?m_params[itype][jtype].scale:params(itype,jtype).scale);
+
+  const KK_FLOAT r = Kokkos::sqrt(rsq);
+  const KK_FLOAT rinv = static_cast<KK_FLOAT>(1.0)/r;
+  const KK_FLOAT x = r*lamda_inv_kk;
+  const KK_FLOAT bracket_term = static_cast<KK_FLOAT>(1.0) -
+    Kokkos::exp(static_cast<KK_FLOAT>(-2.0)*x) *
+    (static_cast<KK_FLOAT>(1.0) + static_cast<KK_FLOAT>(2.0)*x*(static_cast<KK_FLOAT>(1.0)+x));
+
+  // already a force/r quantity, as in the base style
+
+  return factor_coul * qqrd2e * scale * qtmp * q(j) * bracket_term * rinv / rsq;
+}
+
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+KK_FLOAT PairCoulSlaterCutKokkos<DeviceType>::
+compute_ecoul(const KK_FLOAT& rsq, const int& /*i*/, const int&j, const int& itype,
+              const int& jtype, const KK_FLOAT& factor_coul, const KK_FLOAT& qtmp) const {
+  const KK_FLOAT scale = (STACKPARAMS?m_params[itype][jtype].scale:params(itype,jtype).scale);
+
+  const KK_FLOAT r = Kokkos::sqrt(rsq);
+  const KK_FLOAT rinv = static_cast<KK_FLOAT>(1.0)/r;
+  const KK_FLOAT x = r*lamda_inv_kk;
+
+  return factor_coul * qqrd2e * scale * qtmp * q(j) * rinv *
+    (static_cast<KK_FLOAT>(1.0) - (static_cast<KK_FLOAT>(1.0)+x)*Kokkos::exp(static_cast<KK_FLOAT>(-2.0)*x));
+}
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairCoulSlaterCutKokkos<DeviceType>::allocate()
+{
+  PairCoulSlaterCut::allocate();
+
+  int n = atom->ntypes;
+  memory->destroy(cutsq);
+  memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
+  d_cutsq = k_cutsq.template view<DeviceType>();
+
+  k_cut_ljsq = DAT::tdual_kkfloat_2d("pair:cut_ljsq",n+1,n+1);
+  d_cut_ljsq = k_cut_ljsq.template view<DeviceType>();
+  k_cut_coulsq = DAT::tdual_kkfloat_2d("pair:cut_coulsq",n+1,n+1);
+  d_cut_coulsq = k_cut_coulsq.template view<DeviceType>();
+
+  k_params = Kokkos::DualView<params_coul**,Kokkos::LayoutRight,DeviceType>("PairCoulSlaterCut::params",n+1,n+1);
+  params = k_params.template view<DeviceType>();
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairCoulSlaterCutKokkos<DeviceType>::init_style()
+{
+  PairCoulSlaterCut::init_style();
+
+  // adjust neighbor list request for KOKKOS
+
+  neighflag = lmp->kokkos->neighflag;
+  auto request = neighbor->find_request(this);
+  request->set_kokkos_host(std::is_same_v<DeviceType,LMPHostType> &&
+                           !std::is_same_v<DeviceType,LMPDeviceType>);
+  request->set_kokkos_device(std::is_same_v<DeviceType,LMPDeviceType>);
+  if (neighflag == FULL) request->enable_full();
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+double PairCoulSlaterCutKokkos<DeviceType>::init_one(int i, int j)
+{
+  double cutone = PairCoulSlaterCut::init_one(i,j);
+
+  // scale[][] is mutated by fix adapt, so it has to live in the params view
+
+  k_params.view_host()(i,j).scale = static_cast<KK_FLOAT>(scale[i][j]);
+  k_params.view_host()(i,j).cutsq = static_cast<KK_FLOAT>(cutone*cutone);
+  k_params.view_host()(j,i) = k_params.view_host()(i,j);
+
+  if (i<MAX_TYPES_STACKPARAMS+1 && j<MAX_TYPES_STACKPARAMS+1) {
+    m_params[i][j] = m_params[j][i] = k_params.view_host()(i,j);
+    m_cutsq[j][i] = m_cutsq[i][j] = static_cast<KK_FLOAT>(cutone*cutone);
+    m_cut_ljsq[j][i] = m_cut_ljsq[i][j] = static_cast<KK_FLOAT>(cutone*cutone);
+    m_cut_coulsq[j][i] = m_cut_coulsq[i][j] = static_cast<KK_FLOAT>(cutone*cutone);
+  }
+  k_cutsq.view_host()(i,j) = k_cutsq.view_host()(j,i) = cutone*cutone;
+  k_cutsq.modify_host();
+  k_cut_ljsq.view_host()(i,j) = k_cut_ljsq.view_host()(j,i) = static_cast<KK_FLOAT>(cutone*cutone);
+  k_cut_ljsq.modify_host();
+  k_cut_coulsq.view_host()(i,j) = k_cut_coulsq.view_host()(j,i) = static_cast<KK_FLOAT>(cutone*cutone);
+  k_cut_coulsq.modify_host();
+  k_params.modify_host();
+
+  return cutone;
+}
+
+
+
+namespace LAMMPS_NS {
+template class PairCoulSlaterCutKokkos<LMPDeviceType>;
+#ifdef LMP_KOKKOS_GPU
+template class PairCoulSlaterCutKokkos<LMPHostType>;
+#endif
+}
+
diff --git a/src/KOKKOS/pair_coul_slater_cut_kokkos.h b/src/KOKKOS/pair_coul_slater_cut_kokkos.h
new file mode 100644
index 00000000000..21073721753
--- /dev/null
+++ b/src/KOKKOS/pair_coul_slater_cut_kokkos.h
@@ -0,0 +1,143 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+// clang-format off
+PairStyle(coul/slater/cut/kk,PairCoulSlaterCutKokkos<LMPDeviceType>);
+PairStyle(coul/slater/cut/kk/device,PairCoulSlaterCutKokkos<LMPDeviceType>);
+PairStyle(coul/slater/cut/kk/host,PairCoulSlaterCutKokkos<LMPHostType>);
+// clang-format on
+#else
+
+// clang-format off
+#ifndef LMP_PAIR_COUL_SLATER_CUT_KOKKOS_H
+#define LMP_PAIR_COUL_SLATER_CUT_KOKKOS_H
+
+#include "pair_kokkos.h"
+#include "pair_coul_slater_cut.h"
+#include "neigh_list_kokkos.h"
+
+namespace LAMMPS_NS {
+
+template<class DeviceType>
+class PairCoulSlaterCutKokkos : public PairCoulSlaterCut {
+ public:
+  enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF};
+  enum {COUL_FLAG=1};
+  typedef DeviceType device_type;
+  typedef ArrayTypes<DeviceType> AT;
+  PairCoulSlaterCutKokkos(class LAMMPS *);
+  ~PairCoulSlaterCutKokkos() override;
+
+  void compute(int, int) override;
+
+  void init_style() override;
+  double init_one(int, int) override;
+
+  struct params_coul{
+// NOLINTNEXTLINE
+    KOKKOS_INLINE_FUNCTION
+    params_coul() {cutsq=0;scale=0;};
+// NOLINTNEXTLINE
+    KOKKOS_INLINE_FUNCTION
+    params_coul(int /*i*/) {cutsq=0;scale=0;};
+    KK_FLOAT cutsq, scale;
+  };
+
+ protected:
+  template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  KK_FLOAT compute_fpair(const KK_FLOAT& /*rsq*/, const int& /*i*/, const int& /*j*/,
+                        const int& /*itype*/, const int& /*jtype*/) const { return 0.0; }
+
+  template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  KK_FLOAT compute_fcoul(const KK_FLOAT& rsq, const int& i, const int&j,
+                        const int& itype, const int& jtype, const KK_FLOAT& factor_coul, const KK_FLOAT& qtmp) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  KK_FLOAT compute_evdwl(const KK_FLOAT& /*rsq*/, const int& /*i*/, const int& /*j*/,
+                        const int& /*itype*/, const int& /*jtype*/) const { return 0; }
+
+  template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  KK_FLOAT compute_ecoul(const KK_FLOAT& rsq, const int& i, const int&j,
+                        const int& itype, const int& jtype, const KK_FLOAT& factor_coul, const KK_FLOAT& qtmp) const;
+
+  Kokkos::DualView<params_coul**,Kokkos::LayoutRight,DeviceType> k_params;
+  typename Kokkos::DualView<params_coul**,
+    Kokkos::LayoutRight,DeviceType>::t_dev_const_um params;
+  // hardwired to space for 12 atom types
+  params_coul m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+
+  KK_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  KK_FLOAT m_cut_ljsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  KK_FLOAT m_cut_coulsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  typename AT::t_kkfloat_1d_3_lr_randomread x;
+  typename AT::t_kkfloat_1d_3_lr c_x;
+  typename AT::t_kkacc_1d_3 f;
+  typename AT::t_kkfloat_1d_randomread q;
+  typename AT::t_int_1d_randomread type;
+
+  DAT::ttransform_kkacc_1d k_eatom;
+  DAT::ttransform_kkacc_1d_6 k_vatom;
+  typename AT::t_kkacc_1d d_eatom;
+  typename AT::t_kkacc_1d_6 d_vatom;
+
+  int newton_pair;
+
+  DAT::ttransform_kkfloat_2d k_cutsq;
+  typename AT::t_kkfloat_2d d_cutsq;
+  DAT::tdual_kkfloat_2d k_cut_ljsq;
+  typename AT::t_kkfloat_2d d_cut_ljsq;
+  DAT::tdual_kkfloat_2d k_cut_coulsq;
+  typename AT::t_kkfloat_2d d_cut_coulsq;
+
+
+  int neighflag;
+  int nlocal,nall,eflag,vflag;
+
+  KK_FLOAT special_coul[4];
+  KK_FLOAT special_lj[4];
+  KK_FLOAT qqrd2e;
+  KK_FLOAT lamda_inv_kk;
+
+  void allocate() override;
+  friend struct PairComputeFunctor<PairCoulSlaterCutKokkos,FULL,true,0>;
+  friend struct PairComputeFunctor<PairCoulSlaterCutKokkos,FULL,true,1>;
+  friend struct PairComputeFunctor<PairCoulSlaterCutKokkos,HALF,true>;
+  friend struct PairComputeFunctor<PairCoulSlaterCutKokkos,HALFTHREAD,true>;
+  friend struct PairComputeFunctor<PairCoulSlaterCutKokkos,FULL,false,0>;
+  friend struct PairComputeFunctor<PairCoulSlaterCutKokkos,FULL,false,1>;
+  friend struct PairComputeFunctor<PairCoulSlaterCutKokkos,HALF,false>;
+  friend struct PairComputeFunctor<PairCoulSlaterCutKokkos,HALFTHREAD,false>;
+  friend EV_FLOAT pair_compute_neighlist<PairCoulSlaterCutKokkos,FULL,0>(PairCoulSlaterCutKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairCoulSlaterCutKokkos,FULL,1>(PairCoulSlaterCutKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairCoulSlaterCutKokkos,HALF>(PairCoulSlaterCutKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairCoulSlaterCutKokkos,HALFTHREAD>(PairCoulSlaterCutKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute<PairCoulSlaterCutKokkos,void>(PairCoulSlaterCutKokkos*,
+                                                       NeighListKokkos<DeviceType>*);
+  friend void pair_virial_fdotr_compute<PairCoulSlaterCutKokkos>(PairCoulSlaterCutKokkos*);
+
+};
+
+}
+
+#endif
+#endif
+
diff --git a/src/KOKKOS/pair_coul_wolf_cs_kokkos.cpp b/src/KOKKOS/pair_coul_wolf_cs_kokkos.cpp
new file mode 100644
index 00000000000..9f3586c10d5
--- /dev/null
+++ b/src/KOKKOS/pair_coul_wolf_cs_kokkos.cpp
@@ -0,0 +1,428 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Stan Moore (SNL)
+------------------------------------------------------------------------- */
+
+#include "pair_coul_wolf_cs_kokkos.h"
+
+#include "atom_kokkos.h"
+#include "atom_masks.h"
+#include "force.h"
+#include "kokkos.h"
+#include "math_const.h"
+#include "memory_kokkos.h"
+#include "neigh_list_kokkos.h"
+#include "neigh_request.h"
+#include "neighbor.h"
+
+#include <cmath>
+
+using namespace LAMMPS_NS;
+
+// a minimal separation so that r = 0 core/shell pairs stay finite until the
+// special-bond factor removes them, taken verbatim from the CPU style
+
+static constexpr double EPSILON = 1.0e-20;
+using namespace MathConst;
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairCoulWolfCSKokkos<DeviceType>::PairCoulWolfCSKokkos(LAMMPS *lmp) : PairCoulWolfCS(lmp)
+{
+  respa_enable = 0;
+
+  kokkosable = 1;
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = X_MASK | F_MASK | TYPE_MASK | Q_MASK | ENERGY_MASK | VIRIAL_MASK;
+  datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairCoulWolfCSKokkos<DeviceType>::~PairCoulWolfCSKokkos()
+{
+  if (!copymode) {
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairCoulWolfCSKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
+{
+  eflag = eflag_in;
+  vflag = vflag_in;
+
+  if (neighflag == FULL) no_virial_fdotr_compute = 1;
+
+  ev_init(eflag,vflag,0);
+
+  // reallocate per-atom arrays if necessary
+
+  if (eflag_atom) {
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+    d_eatom = k_eatom.view<DeviceType>();
+  }
+  if (vflag_atom) {
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,"pair:vatom");
+    d_vatom = k_vatom.view<DeviceType>();
+  }
+
+  atomKK->sync(execution_space,datamask_read);
+  if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
+  else atomKK->modified(execution_space,F_MASK);
+
+  // shifted coulombic energy
+
+  e_shift = static_cast<KK_FLOAT>(erfc(alf*cut_coul)/cut_coul);
+  f_shift = static_cast<KK_FLOAT>(-(static_cast<double>(e_shift)+ 2.0*alf/MY_PIS * exp(-alf*alf*cut_coul*cut_coul)) /
+    cut_coul);
+
+  x = atomKK->k_x.view<DeviceType>();
+  f = atomKK->k_f.view<DeviceType>();
+  q = atomKK->k_q.view<DeviceType>();
+  nlocal = atom->nlocal;
+  nall = atom->nlocal + atom->nghost;
+  newton_pair = force->newton_pair;
+
+  NeighListKokkos<DeviceType>* k_list = static_cast<NeighListKokkos<DeviceType>*>(list);
+  d_numneigh = k_list->d_numneigh;
+  d_neighbors = k_list->d_neighbors;
+  d_ilist = k_list->d_ilist;
+
+  special_coul[0] = static_cast<KK_FLOAT>(force->special_coul[0]);
+  special_coul[1] = static_cast<KK_FLOAT>(force->special_coul[1]);
+  special_coul[2] = static_cast<KK_FLOAT>(force->special_coul[2]);
+  special_coul[3] = static_cast<KK_FLOAT>(force->special_coul[3]);
+  qqrd2e = static_cast<KK_FLOAT>(force->qqrd2e);
+
+  int inum = list->inum;
+
+  copymode = 1;
+
+  // loop over neighbors of my atoms
+
+  EV_FLOAT ev;
+
+  // compute kernel A
+
+  if (evflag) {
+    if (neighflag == HALF) {
+      if (newton_pair) {
+        Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairCoulWolfCSKernelA<HALF,1,1> >(0,inum),*this,ev);
+      } else {
+        Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairCoulWolfCSKernelA<HALF,0,1> >(0,inum),*this,ev);
+      }
+    } else if (neighflag == HALFTHREAD) {
+      if (newton_pair) {
+        Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairCoulWolfCSKernelA<HALFTHREAD,1,1> >(0,inum),*this,ev);
+      } else {
+        Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairCoulWolfCSKernelA<HALFTHREAD,0,1> >(0,inum),*this,ev);
+      }
+    } else if (neighflag == FULL) {
+      if (newton_pair) {
+        Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairCoulWolfCSKernelA<FULL,1,1> >(0,inum),*this,ev);
+      } else {
+        Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairCoulWolfCSKernelA<FULL,0,1> >(0,inum),*this,ev);
+      }
+    }
+  } else {
+    if (neighflag == HALF) {
+      if (newton_pair) {
+        Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairCoulWolfCSKernelA<HALF,1,0> >(0,inum),*this);
+      } else {
+        Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairCoulWolfCSKernelA<HALF,0,0> >(0,inum),*this);
+      }
+    } else if (neighflag == HALFTHREAD) {
+      if (newton_pair) {
+        Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairCoulWolfCSKernelA<HALFTHREAD,1,0> >(0,inum),*this);
+      } else {
+        Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairCoulWolfCSKernelA<HALFTHREAD,0,0> >(0,inum),*this);
+      }
+    } else if (neighflag == FULL) {
+      if (newton_pair) {
+        Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairCoulWolfCSKernelA<FULL,1,0> >(0,inum),*this);
+      } else {
+        Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairCoulWolfCSKernelA<FULL,0,0> >(0,inum),*this);
+      }
+    }
+  }
+
+  if (eflag_global) eng_coul += static_cast<double>(ev.ecoul);
+  if (vflag_global) {
+    virial[0] += static_cast<double>(ev.v[0]);
+    virial[1] += static_cast<double>(ev.v[1]);
+    virial[2] += static_cast<double>(ev.v[2]);
+    virial[3] += static_cast<double>(ev.v[3]);
+    virial[4] += static_cast<double>(ev.v[4]);
+    virial[5] += static_cast<double>(ev.v[5]);
+  }
+
+  if (eflag_atom) {
+    k_eatom.template modify<DeviceType>();
+    k_eatom.sync_host();
+  }
+
+  if (vflag_atom) {
+    k_vatom.template modify<DeviceType>();
+    k_vatom.sync_host();
+  }
+
+  if (vflag_fdotr) pair_virial_fdotr_compute(this);
+
+  copymode = 0;
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairCoulWolfCSKokkos<DeviceType>::init_style()
+{
+  PairCoulWolfCS::init_style();
+
+  // adjust neighbor list request for KOKKOS
+
+  neighflag = lmp->kokkos->neighflag;
+  auto request = neighbor->find_request(this);
+  request->set_kokkos_host(std::is_same_v<DeviceType,LMPHostType> &&
+                           !std::is_same_v<DeviceType,LMPDeviceType>);
+  request->set_kokkos_device(std::is_same_v<DeviceType,LMPDeviceType>);
+  if (neighflag == FULL) request->enable_full();
+}
+
+/* ---------------------------------------------------------------------- */
+
+////Specialisation for Neighborlist types Half, HalfThread, Full
+template<class DeviceType>
+template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void PairCoulWolfCSKokkos<DeviceType>::operator()(TagPairCoulWolfCSKernelA<NEIGHFLAG,NEWTON_PAIR,EVFLAG>, const int &ii, EV_FLOAT& ev) const {
+
+  // The f array is atomic for Half/Thread neighbor style
+  Kokkos::View<KK_ACC_FLOAT*[3], typename DAT::t_kkacc_1d_3::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_f = f;
+  Kokkos::View<KK_ACC_FLOAT*, typename DAT::t_kkacc_1d::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > v_eatom = d_eatom;
+
+  const KK_FLOAT cut_coulsq_kk = static_cast<KK_FLOAT>(cut_coulsq);
+  const KK_FLOAT alf_kk = static_cast<KK_FLOAT>(alf);
+
+  const int i = d_ilist[ii];
+  const KK_FLOAT xtmp = x(i,0);
+  const KK_FLOAT ytmp = x(i,1);
+  const KK_FLOAT ztmp = x(i,2);
+  const KK_FLOAT qtmp = q[i];
+
+  if (eflag) {
+    const KK_FLOAT qisq = qtmp*qtmp;
+    const KK_FLOAT e_self = -(e_shift/static_cast<KK_FLOAT>(2.0) + alf_kk/static_cast<KK_FLOAT>(MY_PIS)) * qisq*qqrd2e;
+    if (eflag_global)
+      ev.ecoul += static_cast<KK_ACC_FLOAT>(e_self);
+    if (eflag_atom)
+      v_eatom[i] += static_cast<KK_ACC_FLOAT>(e_self);
+  }
+
+  //const AtomNeighborsConst d_neighbors_i = k_list.get_neighbors_const(i);
+  const int jnum = d_numneigh[i];
+
+  KK_ACC_FLOAT fxtmp = 0.0;
+  KK_ACC_FLOAT fytmp = 0.0;
+  KK_ACC_FLOAT fztmp = 0.0;
+
+  for (int jj = 0; jj < jnum; jj++) {
+    //int j = d_neighbors_i(jj);
+    int j = d_neighbors(i,jj);
+    const KK_FLOAT factor_coul = special_coul[sbmask(j)];
+    j &= NEIGHMASK;
+    const KK_FLOAT delx = xtmp - x(j,0);
+    const KK_FLOAT dely = ytmp - x(j,1);
+    const KK_FLOAT delz = ztmp - x(j,2);
+    const KK_FLOAT rsq_in = delx*delx + dely*dely + delz*delz;
+
+    if (rsq_in < cut_coulsq_kk) {
+
+      // r = 0 must stay finite here, exactly as in the CPU style; the
+      // special-bond factor removes the pair
+
+      const KK_FLOAT rsq = rsq_in + static_cast<KK_FLOAT>(EPSILON);
+      const KK_FLOAT r = Kokkos::sqrt(rsq);
+      const KK_FLOAT prefactor = qqrd2e*qtmp*q[j]/r;
+      const KK_FLOAT erfcc = Kokkos::erfc(alf_kk*r);
+      const KK_FLOAT erfcd = Kokkos::exp(-alf_kk*alf_kk*r*r);
+      const KK_FLOAT v_sh = (erfcc - e_shift*r) * prefactor;
+      const KK_FLOAT dvdrr = (erfcc/rsq + static_cast<KK_FLOAT>(2.0)*alf_kk/static_cast<KK_FLOAT>(MY_PIS) * erfcd/r) + f_shift;
+      KK_FLOAT forcecoul = dvdrr*rsq*prefactor;
+      if (factor_coul < static_cast<KK_FLOAT>(1.0)) forcecoul -= (static_cast<KK_FLOAT>(1.0)-factor_coul)*prefactor;
+      const KK_FLOAT fpair = forcecoul / rsq;
+
+
+
+      fxtmp += static_cast<KK_ACC_FLOAT>(delx*fpair);
+      fytmp += static_cast<KK_ACC_FLOAT>(dely*fpair);
+      fztmp += static_cast<KK_ACC_FLOAT>(delz*fpair);
+
+      if ((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR || j < nlocal)) {
+        a_f(j,0) -= static_cast<KK_ACC_FLOAT>(delx*fpair);
+        a_f(j,1) -= static_cast<KK_ACC_FLOAT>(dely*fpair);
+        a_f(j,2) -= static_cast<KK_ACC_FLOAT>(delz*fpair);
+      }
+
+      if (EVFLAG) {
+        KK_FLOAT ecoul = v_sh;
+        if (eflag) {
+          if (factor_coul < static_cast<KK_FLOAT>(1.0)) ecoul -= (static_cast<KK_FLOAT>(1.0)-factor_coul)*prefactor;
+          ev.ecoul += static_cast<KK_ACC_FLOAT>((((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD)&&(NEWTON_PAIR||(j<nlocal)))?static_cast<KK_FLOAT>(1.0):static_cast<KK_FLOAT>(0.5))*ecoul);
+        }
+
+        if (vflag_either || eflag_atom) this->template ev_tally<NEIGHFLAG,NEWTON_PAIR>(ev,i,j,ecoul,fpair,delx,dely,delz);
+      }
+
+    }
+  }
+
+  a_f(i,0) += fxtmp;
+  a_f(i,1) += fytmp;
+  a_f(i,2) += fztmp;
+}
+
+template<class DeviceType>
+template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void PairCoulWolfCSKokkos<DeviceType>::operator()(TagPairCoulWolfCSKernelA<NEIGHFLAG,NEWTON_PAIR,EVFLAG>, const int &ii) const {
+  EV_FLOAT ev;
+  this->template operator()<NEIGHFLAG,NEWTON_PAIR,EVFLAG>(TagPairCoulWolfCSKernelA<NEIGHFLAG,NEWTON_PAIR,EVFLAG>(), ii, ev);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+template<int NEIGHFLAG, int NEWTON_PAIR>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void PairCoulWolfCSKokkos<DeviceType>::ev_tally(EV_FLOAT &ev, const int &i, const int &j,
+      const KK_FLOAT &epair, const KK_FLOAT &fpair, const KK_FLOAT &delx,
+                const KK_FLOAT &dely, const KK_FLOAT &delz) const
+{
+  const int EFLAG = eflag;
+  const int VFLAG = vflag_either;
+
+  // The eatom and vatom arrays are atomic for Half/Thread neighbor style
+  Kokkos::View<KK_ACC_FLOAT*, typename DAT::t_kkacc_1d::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > v_eatom = d_eatom;
+  Kokkos::View<KK_ACC_FLOAT*[6], typename DAT::t_kkacc_1d_6::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > v_vatom = d_vatom;
+
+  if (EFLAG) {
+    if (eflag_atom) {
+      const KK_FLOAT epairhalf = static_cast<KK_FLOAT>(0.5) * epair;
+      if (NEIGHFLAG!=FULL) {
+        if (NEWTON_PAIR || i < nlocal) v_eatom[i] += static_cast<KK_ACC_FLOAT>(epairhalf);
+        if (NEWTON_PAIR || j < nlocal) v_eatom[j] += static_cast<KK_ACC_FLOAT>(epairhalf);
+      } else {
+        v_eatom[i] += static_cast<KK_ACC_FLOAT>(epairhalf);
+      }
+    }
+  }
+
+  if (VFLAG) {
+    const KK_FLOAT v0 = delx*delx*fpair;
+    const KK_FLOAT v1 = dely*dely*fpair;
+    const KK_FLOAT v2 = delz*delz*fpair;
+    const KK_FLOAT v3 = delx*dely*fpair;
+    const KK_FLOAT v4 = delx*delz*fpair;
+    const KK_FLOAT v5 = dely*delz*fpair;
+
+    if (vflag_global) {
+      if (NEIGHFLAG!=FULL) {
+        if (NEWTON_PAIR || i < nlocal) {
+          ev.v[0] += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.5)*v0);
+          ev.v[1] += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.5)*v1);
+          ev.v[2] += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.5)*v2);
+          ev.v[3] += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.5)*v3);
+          ev.v[4] += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.5)*v4);
+          ev.v[5] += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.5)*v5);
+        }
+        if (NEWTON_PAIR || j < nlocal) {
+        ev.v[0] += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.5)*v0);
+        ev.v[1] += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.5)*v1);
+        ev.v[2] += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.5)*v2);
+        ev.v[3] += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.5)*v3);
+        ev.v[4] += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.5)*v4);
+        ev.v[5] += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.5)*v5);
+        }
+      } else {
+        ev.v[0] += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.5)*v0);
+        ev.v[1] += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.5)*v1);
+        ev.v[2] += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.5)*v2);
+        ev.v[3] += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.5)*v3);
+        ev.v[4] += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.5)*v4);
+        ev.v[5] += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.5)*v5);
+      }
+    }
+
+    if (vflag_atom) {
+      if (NEIGHFLAG!=FULL) {
+        if (NEWTON_PAIR || i < nlocal) {
+          v_vatom(i,0) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.5)*v0);
+          v_vatom(i,1) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.5)*v1);
+          v_vatom(i,2) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.5)*v2);
+          v_vatom(i,3) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.5)*v3);
+          v_vatom(i,4) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.5)*v4);
+          v_vatom(i,5) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.5)*v5);
+        }
+        if (NEWTON_PAIR || j < nlocal) {
+        v_vatom(j,0) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.5)*v0);
+        v_vatom(j,1) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.5)*v1);
+        v_vatom(j,2) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.5)*v2);
+        v_vatom(j,3) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.5)*v3);
+        v_vatom(j,4) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.5)*v4);
+        v_vatom(j,5) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.5)*v5);
+        }
+      } else {
+        v_vatom(i,0) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.5)*v0);
+        v_vatom(i,1) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.5)*v1);
+        v_vatom(i,2) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.5)*v2);
+        v_vatom(i,3) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.5)*v3);
+        v_vatom(i,4) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.5)*v4);
+        v_vatom(i,5) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.5)*v5);
+      }
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+int PairCoulWolfCSKokkos<DeviceType>::sbmask(const int& j) const {
+  return j >> SBBITS & 3;
+}
+
+namespace LAMMPS_NS {
+template class PairCoulWolfCSKokkos<LMPDeviceType>;
+#ifdef LMP_KOKKOS_GPU
+template class PairCoulWolfCSKokkos<LMPHostType>;
+#endif
+}
+
diff --git a/src/KOKKOS/pair_coul_wolf_cs_kokkos.h b/src/KOKKOS/pair_coul_wolf_cs_kokkos.h
new file mode 100644
index 00000000000..d872bfb57ac
--- /dev/null
+++ b/src/KOKKOS/pair_coul_wolf_cs_kokkos.h
@@ -0,0 +1,103 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+// clang-format off
+PairStyle(coul/wolf/cs/kk,PairCoulWolfCSKokkos<LMPDeviceType>);
+PairStyle(coul/wolf/cs/kk/device,PairCoulWolfCSKokkos<LMPDeviceType>);
+PairStyle(coul/wolf/cs/kk/host,PairCoulWolfCSKokkos<LMPHostType>);
+// clang-format on
+#else
+
+// clang-format off
+#ifndef LMP_PAIR_COUL_WOLF_CS_KOKKOS_H
+#define LMP_PAIR_COUL_WOLF_CS_KOKKOS_H
+
+#include "pair_kokkos.h"
+#include "pair_coul_wolf_cs.h"
+#include "neigh_list_kokkos.h"
+
+namespace LAMMPS_NS {
+
+template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG>
+struct TagPairCoulWolfCSKernelA{};
+
+template<class DeviceType>
+class PairCoulWolfCSKokkos : public PairCoulWolfCS {
+ public:
+  enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF};
+  enum {COUL_FLAG=1};
+  typedef DeviceType device_type;
+  typedef ArrayTypes<DeviceType> AT;
+  typedef EV_FLOAT value_type;
+  PairCoulWolfCSKokkos(class LAMMPS *);
+  ~PairCoulWolfCSKokkos() override;
+
+  void compute(int, int) override;
+  void init_style() override;
+
+  template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagPairCoulWolfCSKernelA<NEIGHFLAG,NEWTON_PAIR,EVFLAG>, const int&, EV_FLOAT&) const;
+
+  template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagPairCoulWolfCSKernelA<NEIGHFLAG,NEWTON_PAIR,EVFLAG>, const int&) const;
+
+  template<int NEIGHFLAG, int NEWTON_PAIR>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void ev_tally(EV_FLOAT &ev, const int &i, const int &j,
+      const KK_FLOAT &epair, const KK_FLOAT &fpair, const KK_FLOAT &delx,
+                  const KK_FLOAT &dely, const KK_FLOAT &delz) const;
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  int sbmask(const int& j) const;
+
+ protected:
+
+  typename AT::t_kkfloat_1d_3_lr_randomread x;
+  typename AT::t_kkacc_1d_3 f;
+  typename AT::t_kkfloat_1d_randomread q;
+
+  DAT::ttransform_kkacc_1d k_eatom;
+  DAT::ttransform_kkacc_1d_6 k_vatom;
+  typename AT::t_kkacc_1d d_eatom;
+  typename AT::t_kkacc_1d_6 d_vatom;
+
+
+  int neighflag,newton_pair;
+  int nlocal,nall,eflag,vflag;
+
+  KK_FLOAT e_shift,f_shift;
+
+  KK_FLOAT special_coul[4];
+  KK_FLOAT qqrd2e;
+
+  typename AT::t_neighbors_2d d_neighbors;
+  typename AT::t_int_1d_randomread d_ilist;
+  typename AT::t_int_1d_randomread d_numneigh;
+  //NeighListKokkos<DeviceType> k_list;
+
+  friend void pair_virial_fdotr_compute<PairCoulWolfCSKokkos>(PairCoulWolfCSKokkos*);
+
+};
+
+}
+
+#endif
+#endif
+
diff --git a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp
index e0291f72476..f1f50fbf150 100644
--- a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp
+++ b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp
@@ -164,8 +164,6 @@ void PairDPDfdtEnergyKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   k_cutsq.template sync<DeviceType>();
   k_params.template sync<DeviceType>();
   atomKK->sync(execution_space,X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK);
-  if (evflag) atomKK->modified(execution_space,F_MASK | ENERGY_MASK | VIRIAL_MASK);
-  else atomKK->modified(execution_space,F_MASK);
 
   special_lj[0] = static_cast<KK_FLOAT>(force->special_lj[0]);
   special_lj[1] = static_cast<KK_FLOAT>(force->special_lj[1]);
@@ -328,8 +326,26 @@ void PairDPDfdtEnergyKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
     k_duMech.template modify<DeviceType>();
     k_duMech.sync_host();
     comm->reverse_comm(this);
+
+    // the reverse communication adds the ghost contributions through the plain
+    // host arrays, so claim that write: without it the device copy keeps the
+    // pre-communication values and the sync in fix dpd/energy/kk has nothing
+    // left to copy
+
+    k_duCond.modify_host();
+    k_duMech.modify_host();
   }
 
+
+  // claim the forces here rather than before the kernels above: this style
+  // declares an empty datamask, so this is the only claim they get, and the
+  // reverse communication of the energy changes syncs the host in between,
+  // which would take a claim made up there with it and leave the forces the
+  // kernels wrote unclaimed
+
+  if (evflag) atomKK->modified(execution_space,F_MASK | ENERGY_MASK | VIRIAL_MASK);
+  else atomKK->modified(execution_space,F_MASK);
+
   if (eflag_global) eng_vdwl += static_cast<double>(ev.evdwl);
   if (vflag_global) {
     virial[0] += static_cast<double>(ev.v[0]);
diff --git a/src/KOKKOS/pair_dpd_kokkos.cpp b/src/KOKKOS/pair_dpd_kokkos.cpp
index af0073033ad..811680e4123 100644
--- a/src/KOKKOS/pair_dpd_kokkos.cpp
+++ b/src/KOKKOS/pair_dpd_kokkos.cpp
@@ -192,6 +192,7 @@ void PairDPDKokkos<DeviceType>::compute(int eflagin, int vflagin)
 
   nlocal = atom->nlocal;
   dtinvsqrt = static_cast<KK_FLOAT>(1.0/sqrt(update->dt));
+  ntimestep = update->ntimestep;
 
   NeighListKokkos<DeviceType>* k_list = static_cast<NeighListKokkos<DeviceType>*>(list);
   d_numneigh = k_list->d_numneigh;
@@ -423,7 +424,8 @@ void PairDPDKokkos<DeviceType>::operator()(TagDPDKokkos<NEIGHFLAG,EVFLAG>,
   jnum = d_numneigh[i];
 
   const tagint itag = tag(i);
-  auto timestep = update->ntimestep;
+  // update is a host object, do not dereference it in the kernel
+  const auto timestep = ntimestep;
 
   KK_FLOAT fxtmp = 0.0;
   KK_FLOAT fytmp = 0.0;
diff --git a/src/KOKKOS/pair_dpd_kokkos.h b/src/KOKKOS/pair_dpd_kokkos.h
index fba2ebb61a5..73f1b4af086 100644
--- a/src/KOKKOS/pair_dpd_kokkos.h
+++ b/src/KOKKOS/pair_dpd_kokkos.h
@@ -103,6 +103,7 @@ class PairDPDKokkos : public PairDPD {
   int eflag,vflag;
   int neighflag,nlocal;
   KK_FLOAT dtinvsqrt;
+  bigint ntimestep;    // update->ntimestep cached on the host for the device kernels
 
   int need_dup;
 
diff --git a/src/KOKKOS/pair_eam_kokkos.cpp b/src/KOKKOS/pair_eam_kokkos.cpp
index aacac1d3161..5cd6d0f8c52 100644
--- a/src/KOKKOS/pair_eam_kokkos.cpp
+++ b/src/KOKKOS/pair_eam_kokkos.cpp
@@ -1173,15 +1173,15 @@ struct PairEAMKokkos<DeviceType>::policyInstance {
 #ifdef KOKKOS_ENABLE_HIP
 template<>
 template<class TAG>
-struct PairEAMKokkos<Kokkos::Experimental::HIP>::policyInstance {
+struct PairEAMKokkos<Kokkos::HIP>::policyInstance {
 
   static auto get(int inum) {
     static_assert(t_kkfloat_2d_n7::static_extent(2) == 7,
                   "Breaking assumption of spline dim for KernelAB and KernelC scratch caching");
 
-    auto policy = Kokkos::TeamPolicy<Kokkos::Experimental::HIP,TAG>((inum+1023)/1024, 1024)
+    auto policy = Kokkos::TeamPolicy<Kokkos::HIP,TAG>((inum+1023)/1024, 1024)
                            .set_scratch_size(0,
-                                Kokkos::PerTeam(MAX_CACHE_ROWS*7*sizeof(double)));
+                                Kokkos::PerTeam(MAX_CACHE_ROWS*7*sizeof(KK_FLOAT)));
     return policy;
   }
 };
diff --git a/src/KOKKOS/pair_gran_hertz_history_kokkos.cpp b/src/KOKKOS/pair_gran_hertz_history_kokkos.cpp
new file mode 100644
index 00000000000..cd2bd4df6ba
--- /dev/null
+++ b/src/KOKKOS/pair_gran_hertz_history_kokkos.cpp
@@ -0,0 +1,532 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "pair_gran_hertz_history_kokkos.h"
+
+#include "atom_kokkos.h"
+#include "atom_masks.h"
+#include "error.h"
+#include "fix_neigh_history_kokkos.h"
+#include "force.h"
+#include "kokkos.h"
+#include "memory_kokkos.h"
+#include "modify.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "neighbor.h"
+#include "update.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairGranHertzHistoryKokkos<DeviceType>::PairGranHertzHistoryKokkos(LAMMPS *lmp) : PairGranHertzHistory(lmp)
+{
+  kokkosable = 1;
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = X_MASK | V_MASK | OMEGA_MASK | F_MASK | TORQUE_MASK | TYPE_MASK | MASK_MASK | ENERGY_MASK | VIRIAL_MASK | RMASS_MASK | RADIUS_MASK;
+  datamask_modify = F_MASK | TORQUE_MASK | ENERGY_MASK | VIRIAL_MASK;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairGranHertzHistoryKokkos<DeviceType>::~PairGranHertzHistoryKokkos()
+{
+  if (copymode) return;
+
+  if (allocated) {
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    eatom = nullptr;
+    vatom = nullptr;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairGranHertzHistoryKokkos<DeviceType>::init_style()
+{
+  // if history is stored and first init, create Fix to store history
+  // it replaces FixDummy, created in the constructor
+  // this is so its order in the fix list is preserved
+
+  if (history && fix_history == nullptr) {
+    auto cmd = std::string("NEIGH_HISTORY_HH") + std::to_string(instance_me) + " all ";
+    if (execution_space == Device)
+      cmd += "NEIGH_HISTORY/KK/DEVICE 3";
+    else
+      cmd += "NEIGH_HISTORY/KK/HOST 3";
+    fix_history = (FixNeighHistory *)
+      modify->replace_fix("NEIGH_HISTORY_HH_DUMMY"+std::to_string(instance_me),cmd,1);
+    fix_history->pair = this;
+    fix_historyKK = (FixNeighHistoryKokkos<DeviceType> *)fix_history;
+  }
+
+  PairGranHertzHistory::init_style();
+
+  // adjust neighbor list request for KOKKOS
+
+  neighflag = lmp->kokkos->neighflag;
+  auto request = neighbor->find_request(this);
+  request->set_kokkos_host(std::is_same_v<DeviceType,LMPHostType> &&
+                           !std::is_same_v<DeviceType,LMPDeviceType>);
+  request->set_kokkos_device(std::is_same_v<DeviceType,LMPDeviceType>);
+  if (neighflag == FULL)
+    error->all(FLERR,"Must use half neighbor list with gran/hertz/history/kk");
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairGranHertzHistoryKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
+{
+  copymode = 1;
+
+  eflag = eflag_in;
+  vflag = vflag_in;
+
+  if (neighflag == FULL) no_virial_fdotr_compute = 1;
+
+  ev_init(eflag,vflag,0);
+
+  int shearupdate = 1;
+  if (update->setupflag) shearupdate = 0;
+
+  // reallocate per-atom arrays if necessary
+
+  if (eflag_atom) {
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+    d_eatom = k_eatom.view<DeviceType>();
+  }
+  if (vflag_atom) {
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,"pair:vatom");
+    d_vatom = k_vatom.view<DeviceType>();
+  }
+
+  atomKK->sync(execution_space,datamask_read);
+  if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
+  else atomKK->modified(execution_space,F_MASK | TORQUE_MASK);
+
+  x = atomKK->k_x.view<DeviceType>();
+  v = atomKK->k_v.view<DeviceType>();
+  omega = atomKK->k_omega.view<DeviceType>();
+  c_x = atomKK->k_x.view<DeviceType>();
+  f = atomKK->k_f.view<DeviceType>();
+  torque = atomKK->k_torque.view<DeviceType>();
+  type = atomKK->k_type.view<DeviceType>();
+  mask = atomKK->k_mask.view<DeviceType>();
+  rmass = atomKK->k_rmass.view<DeviceType>();
+  radius = atomKK->k_radius.view<DeviceType>();
+  nlocal = atom->nlocal;
+  nall = atom->nlocal + atom->nghost;
+  newton_pair = force->newton_pair;
+  special_lj[0] = force->special_lj[0];
+  special_lj[1] = force->special_lj[1];
+  special_lj[2] = force->special_lj[2];
+  special_lj[3] = force->special_lj[3];
+
+  int inum = list->inum;
+  NeighListKokkos<DeviceType>* k_list = static_cast<NeighListKokkos<DeviceType>*>(list);
+  d_numneigh = k_list->d_numneigh;
+  d_neighbors = k_list->d_neighbors;
+  d_ilist = k_list->d_ilist;
+
+  kt_kk = static_cast<KK_FLOAT>(kt);
+  kn_kk = static_cast<KK_FLOAT>(kn);
+  xmu_kk = static_cast<KK_FLOAT>(xmu);
+  gammat_kk = static_cast<KK_FLOAT>(gammat);
+  gamman_kk = static_cast<KK_FLOAT>(gamman);
+  dt_kk = static_cast<KK_FLOAT>(dt);
+
+  if (d_numneigh.extent(0) != d_numneigh_touch.extent(0))
+    d_numneigh_touch = typename AT::t_int_1d("pair:numneigh_touch",d_numneigh.extent(0));
+  if (d_neighbors.extent(0) != d_neighbors_touch.extent(0) ||
+      d_neighbors.extent(1) != d_neighbors_touch.extent(1))
+    d_neighbors_touch = typename AT::t_neighbors_2d("pair:neighbors_touch",d_neighbors.extent(0),d_neighbors.extent(1));
+
+  fix_historyKK->k_firstflag.template sync<DeviceType>();
+  fix_historyKK->k_firstvalue.template sync<DeviceType>();
+
+  d_firsttouch = fix_historyKK->k_firstflag.template view<DeviceType>();
+  d_firstshear = fix_historyKK->k_firstvalue.template view<DeviceType>();
+
+  Kokkos::deep_copy(d_firsttouch,0);
+
+  EV_FLOAT ev;
+
+  if (neighflag == HALF) {
+    if (force->newton_pair) {
+      if (vflag_either) {
+        if (shearupdate) {
+          Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairGranHertzHistoryCompute<HALF,1,1,1>>(0,inum),*this, ev);
+        } else {
+          Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairGranHertzHistoryCompute<HALF,1,1,0>>(0,inum),*this, ev);
+        }
+      } else {
+        if (shearupdate) {
+          Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairGranHertzHistoryCompute<HALF,1,0,1>>(0,inum),*this);
+        } else {
+          Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairGranHertzHistoryCompute<HALF,1,0,0>>(0,inum),*this);
+        }
+      }
+    } else {
+      if (vflag_either) {
+        if (shearupdate) {
+          Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairGranHertzHistoryCompute<HALF,0,1,1>>(0,inum),*this, ev);
+        } else {
+          Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairGranHertzHistoryCompute<HALF,0,1,0>>(0,inum),*this, ev);
+        }
+      } else {
+        if (shearupdate) {
+          Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairGranHertzHistoryCompute<HALF,0,0,1>>(0,inum),*this);
+        } else {
+          Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairGranHertzHistoryCompute<HALF,0,0,0>>(0,inum),*this);
+        }
+      }
+    }
+  } else { // HALFTHREAD
+    if (force->newton_pair) {
+      if (vflag_either) {
+        if (shearupdate) {
+          Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairGranHertzHistoryCompute<HALFTHREAD,1,1,1>>(0,inum),*this, ev);
+        } else {
+          Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairGranHertzHistoryCompute<HALFTHREAD,1,1,0>>(0,inum),*this, ev);
+        }
+      } else {
+        if (shearupdate) {
+          Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairGranHertzHistoryCompute<HALFTHREAD,1,0,1>>(0,inum),*this);
+        } else {
+          Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairGranHertzHistoryCompute<HALFTHREAD,1,0,0>>(0,inum),*this);
+        }
+      }
+    } else {
+      if (vflag_either) {
+        if (shearupdate) {
+          Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairGranHertzHistoryCompute<HALFTHREAD,0,1,1>>(0,inum),*this, ev);
+        } else {
+          Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairGranHertzHistoryCompute<HALFTHREAD,0,1,0>>(0,inum),*this, ev);
+        }
+      } else {
+        if (shearupdate) {
+          Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairGranHertzHistoryCompute<HALFTHREAD,0,0,1>>(0,inum),*this);
+        } else {
+          Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairGranHertzHistoryCompute<HALFTHREAD,0,0,0>>(0,inum),*this);
+        }
+      }
+    }
+  }
+
+  // granular styles have no pair energy: the per-atom energy view stays the
+  // zeros it was created with, so there is nothing to claim or copy back
+
+  if (vflag_global) {
+    virial[0] += static_cast<double>(ev.v[0]);
+    virial[1] += static_cast<double>(ev.v[1]);
+    virial[2] += static_cast<double>(ev.v[2]);
+    virial[3] += static_cast<double>(ev.v[3]);
+    virial[4] += static_cast<double>(ev.v[4]);
+    virial[5] += static_cast<double>(ev.v[5]);
+  }
+
+  if (vflag_atom) {
+    k_vatom.template modify<DeviceType>();
+    k_vatom.sync_host();
+  }
+
+  if (vflag_fdotr) pair_virial_fdotr_compute(this);
+
+  copymode = 0;
+}
+
+template<class DeviceType>
+template<int NEIGHFLAG, int NEWTON_PAIR, int VFLAG, int SHEARUPDATE>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void PairGranHertzHistoryKokkos<DeviceType>::operator()(TagPairGranHertzHistoryCompute<NEIGHFLAG,NEWTON_PAIR,VFLAG,SHEARUPDATE>, const int ii, EV_FLOAT &ev) const {
+
+  // The f and torque arrays are atomic for Half/Thread neighbor style
+  Kokkos::View<KK_ACC_FLOAT*[3], typename DAT::t_kkacc_1d_3::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_f = f;
+  Kokkos::View<KK_ACC_FLOAT*[3], typename DAT::t_kkacc_1d_3::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_torque = torque;
+
+  const int i = d_ilist[ii];
+  const KK_FLOAT xtmp = x(i,0);
+  const KK_FLOAT ytmp = x(i,1);
+  const KK_FLOAT ztmp = x(i,2);
+  const KK_FLOAT imass = rmass[i];
+  const KK_FLOAT irad = radius[i];
+  const int jnum = d_numneigh[i];
+  const int mask_i = mask[i];
+
+  const KK_FLOAT vx_i = v(i,0);
+  const KK_FLOAT vy_i = v(i,1);
+  const KK_FLOAT vz_i = v(i,2);
+
+  const KK_FLOAT omegax_i = omega(i,0);
+  const KK_FLOAT omegay_i = omega(i,1);
+  const KK_FLOAT omegaz_i = omega(i,2);
+
+  KK_ACC_FLOAT fx_i = 0.0;
+  KK_ACC_FLOAT fy_i = 0.0;
+  KK_ACC_FLOAT fz_i = 0.0;
+
+  KK_ACC_FLOAT torquex_i = 0.0;
+  KK_ACC_FLOAT torquey_i = 0.0;
+  KK_ACC_FLOAT torquez_i = 0.0;
+
+  for (int jj = 0; jj < jnum; jj++) {
+    int j = d_neighbors(i,jj);
+    KK_FLOAT factor_lj = static_cast<KK_FLOAT>(special_lj[sbmask(j)]);
+    j &= NEIGHMASK;
+
+    if (factor_lj == 0) continue;
+
+    const KK_FLOAT delx = xtmp - x(j,0);
+    const KK_FLOAT dely = ytmp - x(j,1);
+    const KK_FLOAT delz = ztmp - x(j,2);
+    const KK_FLOAT rsq = delx*delx + dely*dely + delz*delz;
+    const KK_FLOAT jmass = rmass[j];
+    const KK_FLOAT jrad = radius[j];
+    const KK_FLOAT radsum = irad + jrad;
+
+    // check for touching neighbors
+
+    if (rsq >= radsum * radsum) {
+      d_firstshear(i,3*jj) = 0;
+      d_firstshear(i,3*jj+1) = 0;
+      d_firstshear(i,3*jj+2) = 0;
+      continue;
+    }
+
+    d_firsttouch(i,jj) = 1;
+
+    const KK_FLOAT r = Kokkos::sqrt(rsq);
+    const KK_FLOAT rinv = static_cast<KK_FLOAT>(1.0)/r;
+    const KK_FLOAT rsqinv = static_cast<KK_FLOAT>(1.0)/rsq;
+
+    // relative translational velocity
+
+    KK_FLOAT vr1 = vx_i - v(j,0);
+    KK_FLOAT vr2 = vy_i - v(j,1);
+    KK_FLOAT vr3 = vz_i - v(j,2);
+
+    // normal component
+
+    KK_FLOAT vnnr = vr1*delx + vr2*dely + vr3*delz;
+    KK_FLOAT vn1 = delx*vnnr * rsqinv;
+    KK_FLOAT vn2 = dely*vnnr * rsqinv;
+    KK_FLOAT vn3 = delz*vnnr * rsqinv;
+
+    // tangential component
+
+    KK_FLOAT vt1 = vr1 - vn1;
+    KK_FLOAT vt2 = vr2 - vn2;
+    KK_FLOAT vt3 = vr3 - vn3;
+
+    // relative rotational velocity
+
+    KK_FLOAT wr1 = (irad*omegax_i + jrad*omega(j,0)) * rinv;
+    KK_FLOAT wr2 = (irad*omegay_i + jrad*omega(j,1)) * rinv;
+    KK_FLOAT wr3 = (irad*omegaz_i + jrad*omega(j,2)) * rinv;
+
+    KK_FLOAT meff = imass*jmass / (imass+jmass);
+    if (mask_i & freeze_group_bit) meff = jmass;
+    if (mask[j] & freeze_group_bit) meff = imass;
+
+    KK_FLOAT damp = meff*gamman_kk*vnnr*rsqinv;
+    KK_FLOAT ccel = kn_kk*(radsum-r)*rinv - damp;
+
+    // Hertzian contact scales the normal and tangential force by the
+    // square root of the overlap and the reduced radius
+
+    const KK_FLOAT polyhertz = Kokkos::sqrt((radsum-r)*irad*jrad / radsum);
+    ccel *= polyhertz;
+    if (limit_damping && (ccel < static_cast<KK_FLOAT>(0.0))) ccel = static_cast<KK_FLOAT>(0.0);
+
+    // relative velocities
+
+    KK_FLOAT vtr1 = vt1 - (delz*wr2-dely*wr3);
+    KK_FLOAT vtr2 = vt2 - (delx*wr3-delz*wr1);
+    KK_FLOAT vtr3 = vt3 - (dely*wr1-delx*wr2);
+
+    // shear history effects
+
+    KK_FLOAT shear1 = d_firstshear(i,3*jj);
+    KK_FLOAT shear2 = d_firstshear(i,3*jj+1);
+    KK_FLOAT shear3 = d_firstshear(i,3*jj+2);
+
+    if (SHEARUPDATE) {
+      shear1 += vtr1*dt_kk;
+      shear2 += vtr2*dt_kk;
+      shear3 += vtr3*dt_kk;
+    }
+    KK_FLOAT shrmag = Kokkos::sqrt(shear1*shear1 + shear2*shear2 +
+                          shear3*shear3);
+
+    if (SHEARUPDATE) {
+      // rotate shear displacements
+
+      KK_FLOAT rsht = shear1*delx + shear2*dely + shear3*delz;
+      rsht *= rsqinv;
+
+      shear1 -= rsht*delx;
+      shear2 -= rsht*dely;
+      shear3 -= rsht*delz;
+    }
+
+    // tangential forces = shear + tangential velocity damping
+
+    KK_FLOAT fs1 = -polyhertz * (kt_kk*shear1 + meff*gammat_kk*vtr1);
+    KK_FLOAT fs2 = -polyhertz * (kt_kk*shear2 + meff*gammat_kk*vtr2);
+    KK_FLOAT fs3 = -polyhertz * (kt_kk*shear3 + meff*gammat_kk*vtr3);
+
+    // rescale frictional displacements and forces if needed
+
+    KK_FLOAT fs = Kokkos::sqrt(fs1*fs1 + fs2*fs2 + fs3*fs3);
+    KK_FLOAT fn = xmu_kk * Kokkos::fabs(ccel*r);
+
+    if (fs > fn) {
+      if (shrmag != static_cast<KK_FLOAT>(0.0)) {
+        shear1 = (fn/fs) * (shear1 + meff*gammat_kk*vtr1/kt_kk) -
+          meff*gammat_kk*vtr1/kt_kk;
+        shear2 = (fn/fs) * (shear2 + meff*gammat_kk*vtr2/kt_kk) -
+          meff*gammat_kk*vtr2/kt_kk;
+        shear3 = (fn/fs) * (shear3 + meff*gammat_kk*vtr3/kt_kk) -
+          meff*gammat_kk*vtr3/kt_kk;
+        fs1 *= fn/fs;
+        fs2 *= fn/fs;
+        fs3 *= fn/fs;
+      } else fs1 = fs2 = fs3 = 0;
+    }
+
+    if (SHEARUPDATE) {
+      d_firstshear(i,3*jj) = shear1;
+      d_firstshear(i,3*jj+1) = shear2;
+      d_firstshear(i,3*jj+2) = shear3;
+    }
+
+    // forces & torques
+
+    KK_FLOAT fx = delx*ccel + fs1;
+    KK_FLOAT fy = dely*ccel + fs2;
+    KK_FLOAT fz = delz*ccel + fs3;
+    fx *= factor_lj;
+    fy *= factor_lj;
+    fz *= factor_lj;
+    fx_i += static_cast<KK_ACC_FLOAT>(fx);
+    fy_i += static_cast<KK_ACC_FLOAT>(fy);
+    fz_i += static_cast<KK_ACC_FLOAT>(fz);
+
+    KK_FLOAT tor1 = rinv * (dely*fs3 - delz*fs2);
+    KK_FLOAT tor2 = rinv * (delz*fs1 - delx*fs3);
+    KK_FLOAT tor3 = rinv * (delx*fs2 - dely*fs1);
+    tor1 *= factor_lj;
+    tor2 *= factor_lj;
+    tor3 *= factor_lj;
+    torquex_i -= static_cast<KK_ACC_FLOAT>(irad*tor1);
+    torquey_i -= static_cast<KK_ACC_FLOAT>(irad*tor2);
+    torquez_i -= static_cast<KK_ACC_FLOAT>(irad*tor3);
+
+    if (NEWTON_PAIR || j < nlocal) {
+      a_f(j,0) -= static_cast<KK_ACC_FLOAT>(fx);
+      a_f(j,1) -= static_cast<KK_ACC_FLOAT>(fy);
+      a_f(j,2) -= static_cast<KK_ACC_FLOAT>(fz);
+      a_torque(j,0) -= static_cast<KK_ACC_FLOAT>(jrad*tor1);
+      a_torque(j,1) -= static_cast<KK_ACC_FLOAT>(jrad*tor2);
+      a_torque(j,2) -= static_cast<KK_ACC_FLOAT>(jrad*tor3);
+    }
+
+    if (VFLAG)
+      ev_tally_xyz<NEIGHFLAG, NEWTON_PAIR>(ev, i, j, fx, fy, fz, delx, dely, delz);
+  }
+
+  a_f(i,0) += fx_i;
+  a_f(i,1) += fy_i;
+  a_f(i,2) += fz_i;
+  a_torque(i,0) += torquex_i;
+  a_torque(i,1) += torquey_i;
+  a_torque(i,2) += torquez_i;
+}
+
+template<class DeviceType>
+template<int NEIGHFLAG, int NEWTON_PAIR, int VFLAG, int SHEARUPDATE>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void PairGranHertzHistoryKokkos<DeviceType>::operator()(TagPairGranHertzHistoryCompute<NEIGHFLAG,NEWTON_PAIR,VFLAG,SHEARUPDATE>, const int ii) const {
+  EV_FLOAT ev;
+  this->template operator()<NEIGHFLAG,NEWTON_PAIR,VFLAG,SHEARUPDATE>(TagPairGranHertzHistoryCompute<NEIGHFLAG,NEWTON_PAIR,VFLAG,SHEARUPDATE>(), ii, ev);
+}
+
+template<class DeviceType>
+template<int NEIGHFLAG, int NEWTON_PAIR>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void PairGranHertzHistoryKokkos<DeviceType>::ev_tally_xyz(EV_FLOAT &ev, int i, int j,
+                                                          KK_FLOAT fx, KK_FLOAT fy, KK_FLOAT fz,
+                                                          KK_FLOAT delx, KK_FLOAT dely, KK_FLOAT delz) const
+{
+  Kokkos::View<KK_ACC_FLOAT*[6], typename DAT::t_kkacc_1d_6::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > v_vatom = d_vatom;
+
+  if (vflag_global || vflag_atom) {
+    const KK_ACC_FLOAT v_acc[6] =
+      { static_cast<KK_ACC_FLOAT>(delx*fx),
+        static_cast<KK_ACC_FLOAT>(dely*fy),
+        static_cast<KK_ACC_FLOAT>(delz*fz),
+        static_cast<KK_ACC_FLOAT>(delx*fy),
+        static_cast<KK_ACC_FLOAT>(delx*fz),
+        static_cast<KK_ACC_FLOAT>(dely*fz) };
+
+    if (vflag_global) {
+      if (NEWTON_PAIR) { // neigh half, newton on
+        for (int n = 0; n < 6; n++)
+          ev.v[n] += v_acc[n];
+      } else { // neigh half, newton off
+        if (i < nlocal) {
+          for (int n = 0; n < 6; n++)
+            ev.v[n] += static_cast<KK_ACC_FLOAT>(0.5) * v_acc[n];
+        }
+        if (j < nlocal) {
+          for (int n = 0; n < 6; n++)
+            ev.v[n] += static_cast<KK_ACC_FLOAT>(0.5) * v_acc[n];
+        }
+      }
+    }
+
+    if (vflag_atom) {
+
+      if (NEWTON_PAIR || i < nlocal) {
+        for (int n = 0; n < 6; n++)
+          v_vatom(i,n) += static_cast<KK_ACC_FLOAT>(0.5) * v_acc[n];
+      }
+      if (NEWTON_PAIR || j < nlocal) {
+        for (int n = 0; n < 6; n++)
+          v_vatom(j,n) += static_cast<KK_ACC_FLOAT>(0.5) * v_acc[n];
+      }
+    }
+  }
+}
+
+namespace LAMMPS_NS {
+template class PairGranHertzHistoryKokkos<LMPDeviceType>;
+#ifdef LMP_KOKKOS_GPU
+template class PairGranHertzHistoryKokkos<LMPHostType>;
+#endif
+}
diff --git a/src/KOKKOS/pair_gran_hertz_history_kokkos.h b/src/KOKKOS/pair_gran_hertz_history_kokkos.h
new file mode 100644
index 00000000000..b5eb5b6d685
--- /dev/null
+++ b/src/KOKKOS/pair_gran_hertz_history_kokkos.h
@@ -0,0 +1,113 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+// clang-format off
+PairStyle(gran/hertz/history/kk,PairGranHertzHistoryKokkos<LMPDeviceType>);
+PairStyle(gran/hertz/history/kk/device,PairGranHertzHistoryKokkos<LMPDeviceType>);
+PairStyle(gran/hertz/history/kk/host,PairGranHertzHistoryKokkos<LMPHostType>);
+// clang-format on
+#else
+
+// clang-format off
+#ifndef LMP_PAIR_GRAN_HERTZ_HISTORY_KOKKOS_H
+#define LMP_PAIR_GRAN_HERTZ_HISTORY_KOKKOS_H
+
+#include "pair_gran_hertz_history.h"
+#include "pair_kokkos.h"
+#include "kokkos_type.h"
+
+namespace LAMMPS_NS {
+
+template <class DeviceType>
+class FixNeighHistoryKokkos;
+
+template<int NEIGHFLAG, int NEWTON_PAIR, int VFLAG, int SHEARUPDATE>
+struct TagPairGranHertzHistoryCompute {};
+
+template <class DeviceType>
+class PairGranHertzHistoryKokkos : public PairGranHertzHistory {
+ public:
+  typedef DeviceType device_type;
+  typedef ArrayTypes<DeviceType> AT;
+  typedef EV_FLOAT value_type;
+
+  PairGranHertzHistoryKokkos(class LAMMPS *);
+  ~PairGranHertzHistoryKokkos() override;
+  void compute(int, int) override;
+  void init_style() override;
+
+  template<int NEIGHFLAG, int NEWTON_PAIR, int VFLAG, int SHEARUPDATE>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagPairGranHertzHistoryCompute<NEIGHFLAG,NEWTON_PAIR,VFLAG,SHEARUPDATE>, const int, EV_FLOAT &ev) const;
+  template<int NEIGHFLAG, int NEWTON_PAIR, int VFLAG, int SHEARUPDATE>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagPairGranHertzHistoryCompute<NEIGHFLAG,NEWTON_PAIR,VFLAG,SHEARUPDATE>, const int) const;
+
+  template<int NEIGHFLAG, int NEWTON_PAIR>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void ev_tally_xyz(EV_FLOAT &ev, int i, int j,
+                    KK_FLOAT fx, KK_FLOAT fy, KK_FLOAT fz,
+                    KK_FLOAT delx, KK_FLOAT dely, KK_FLOAT delz) const;
+
+ protected:
+  typename AT::t_kkfloat_1d_3_lr_randomread x;
+  typename AT::t_kkfloat_1d_3_lr c_x;
+  typename AT::t_kkfloat_1d_3_randomread v;
+  typename AT::t_kkfloat_1d_3_randomread omega;
+  typename AT::t_kkacc_1d_3 f;
+  typename AT::t_kkacc_1d_3 torque;
+  typename AT::t_int_1d_randomread type;
+  typename AT::t_int_1d_randomread mask;
+  typename AT::t_kkfloat_1d_randomread rmass;
+  typename AT::t_kkfloat_1d_randomread radius;
+
+  DAT::ttransform_kkacc_1d k_eatom;
+  DAT::ttransform_kkacc_1d_6 k_vatom;
+  typename AT::t_kkacc_1d d_eatom;
+  typename AT::t_kkacc_1d_6 d_vatom;
+
+  typename AT::t_neighbors_2d d_neighbors;
+  typename AT::t_int_1d_randomread d_ilist;
+  typename AT::t_int_1d_randomread d_numneigh;
+
+  typename AT::t_int_2d d_firsttouch;
+  typename AT::t_kkfloat_2d d_firstshear;
+
+  typename AT::t_neighbors_2d d_neighbors_touch;
+  typename AT::t_int_1d d_numneigh_touch;
+
+  int newton_pair;
+
+  int neighflag;
+  int nlocal,nall,eflag,vflag;
+
+  KK_FLOAT kt_kk, kn_kk, xmu_kk, gammat_kk, gamman_kk, dt_kk;
+
+  FixNeighHistoryKokkos<DeviceType> *fix_historyKK;
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  int sbmask(const int& j) const {return j >> SBBITS & 3;}
+
+  friend void pair_virial_fdotr_compute<PairGranHertzHistoryKokkos>(PairGranHertzHistoryKokkos*);
+};
+
+}
+
+#endif
+#endif
+
diff --git a/src/KOKKOS/pair_gran_hooke_history_kokkos.cpp b/src/KOKKOS/pair_gran_hooke_history_kokkos.cpp
index 0f7db00dcf0..09960b03206 100644
--- a/src/KOKKOS/pair_gran_hooke_history_kokkos.cpp
+++ b/src/KOKKOS/pair_gran_hooke_history_kokkos.cpp
@@ -235,10 +235,8 @@ void PairGranHookeHistoryKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
     }
   }
 
-  if (eflag_atom) {
-    k_eatom.template modify<DeviceType>();
-    k_eatom.sync_host();
-  }
+  // granular styles have no pair energy: the per-atom energy view stays the
+  // zeros it was created with, so there is nothing to claim or copy back
 
   if (vflag_global) {
     virial[0] += static_cast<double>(ev.v[0]);
diff --git a/src/KOKKOS/pair_gran_hooke_kokkos.cpp b/src/KOKKOS/pair_gran_hooke_kokkos.cpp
new file mode 100644
index 00000000000..1670f74bfd2
--- /dev/null
+++ b/src/KOKKOS/pair_gran_hooke_kokkos.cpp
@@ -0,0 +1,416 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "pair_gran_hooke_kokkos.h"
+
+#include "atom_kokkos.h"
+#include "atom_masks.h"
+#include "error.h"
+#include "force.h"
+#include "kokkos.h"
+#include "memory_kokkos.h"
+#include "modify.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "neighbor.h"
+#include "update.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairGranHookeKokkos<DeviceType>::PairGranHookeKokkos(LAMMPS *lmp) : PairGranHooke(lmp)
+{
+  kokkosable = 1;
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = X_MASK | V_MASK | OMEGA_MASK | F_MASK | TORQUE_MASK | TYPE_MASK | MASK_MASK | ENERGY_MASK | VIRIAL_MASK | RMASS_MASK | RADIUS_MASK;
+  datamask_modify = F_MASK | TORQUE_MASK | ENERGY_MASK | VIRIAL_MASK;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairGranHookeKokkos<DeviceType>::~PairGranHookeKokkos()
+{
+  if (copymode) return;
+
+  if (allocated) {
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    eatom = nullptr;
+    vatom = nullptr;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairGranHookeKokkos<DeviceType>::init_style()
+{
+  // gran/hooke keeps no shear history, so unlike gran/hooke/history it
+  // does not have to swap the dummy fix for a NEIGH_HISTORY/KK one
+
+  PairGranHooke::init_style();
+
+  // adjust neighbor list request for KOKKOS
+
+  neighflag = lmp->kokkos->neighflag;
+  auto request = neighbor->find_request(this);
+  request->set_kokkos_host(std::is_same_v<DeviceType,LMPHostType> &&
+                           !std::is_same_v<DeviceType,LMPDeviceType>);
+  request->set_kokkos_device(std::is_same_v<DeviceType,LMPDeviceType>);
+  if (neighflag == FULL)
+    error->all(FLERR,"Must use half neighbor list with gran/hooke/kk");
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairGranHookeKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
+{
+  copymode = 1;
+
+  eflag = eflag_in;
+  vflag = vflag_in;
+
+  if (neighflag == FULL) no_virial_fdotr_compute = 1;
+
+  ev_init(eflag,vflag,0);
+
+  // reallocate per-atom arrays if necessary
+
+  if (eflag_atom) {
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+    d_eatom = k_eatom.view<DeviceType>();
+  }
+  if (vflag_atom) {
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,"pair:vatom");
+    d_vatom = k_vatom.view<DeviceType>();
+  }
+
+  atomKK->sync(execution_space,datamask_read);
+  if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
+  else atomKK->modified(execution_space,F_MASK | TORQUE_MASK);
+
+  x = atomKK->k_x.view<DeviceType>();
+  v = atomKK->k_v.view<DeviceType>();
+  omega = atomKK->k_omega.view<DeviceType>();
+  c_x = atomKK->k_x.view<DeviceType>();
+  f = atomKK->k_f.view<DeviceType>();
+  torque = atomKK->k_torque.view<DeviceType>();
+  type = atomKK->k_type.view<DeviceType>();
+  mask = atomKK->k_mask.view<DeviceType>();
+  rmass = atomKK->k_rmass.view<DeviceType>();
+  radius = atomKK->k_radius.view<DeviceType>();
+  nlocal = atom->nlocal;
+  nall = atom->nlocal + atom->nghost;
+  newton_pair = force->newton_pair;
+  special_lj[0] = force->special_lj[0];
+  special_lj[1] = force->special_lj[1];
+  special_lj[2] = force->special_lj[2];
+  special_lj[3] = force->special_lj[3];
+
+  int inum = list->inum;
+  NeighListKokkos<DeviceType>* k_list = static_cast<NeighListKokkos<DeviceType>*>(list);
+  d_numneigh = k_list->d_numneigh;
+  d_neighbors = k_list->d_neighbors;
+  d_ilist = k_list->d_ilist;
+
+  kt_kk = static_cast<KK_FLOAT>(kt);
+  kn_kk = static_cast<KK_FLOAT>(kn);
+  xmu_kk = static_cast<KK_FLOAT>(xmu);
+  gammat_kk = static_cast<KK_FLOAT>(gammat);
+  gamman_kk = static_cast<KK_FLOAT>(gamman);
+  dt_kk = static_cast<KK_FLOAT>(dt);
+
+  EV_FLOAT ev;
+
+  if (neighflag == HALF) {
+    if (force->newton_pair) {
+      if (vflag_either) {
+        Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairGranHookeCompute<HALF,1,1>>(0,inum),*this, ev);
+      } else {
+        Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairGranHookeCompute<HALF,1,0>>(0,inum),*this);
+      }
+    } else {
+      if (vflag_either) {
+        Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairGranHookeCompute<HALF,0,1>>(0,inum),*this, ev);
+      } else {
+        Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairGranHookeCompute<HALF,0,0>>(0,inum),*this);
+      }
+    }
+  } else { // HALFTHREAD
+    if (force->newton_pair) {
+      if (vflag_either) {
+        Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairGranHookeCompute<HALFTHREAD,1,1>>(0,inum),*this, ev);
+      } else {
+        Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairGranHookeCompute<HALFTHREAD,1,0>>(0,inum),*this);
+      }
+    } else {
+      if (vflag_either) {
+        Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairGranHookeCompute<HALFTHREAD,0,1>>(0,inum),*this, ev);
+      } else {
+        Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairGranHookeCompute<HALFTHREAD,0,0>>(0,inum),*this);
+      }
+    }
+  }
+
+  // granular styles have no pair energy: the per-atom energy view stays the
+  // zeros it was created with, so there is nothing to claim or copy back
+
+  if (vflag_global) {
+    virial[0] += static_cast<double>(ev.v[0]);
+    virial[1] += static_cast<double>(ev.v[1]);
+    virial[2] += static_cast<double>(ev.v[2]);
+    virial[3] += static_cast<double>(ev.v[3]);
+    virial[4] += static_cast<double>(ev.v[4]);
+    virial[5] += static_cast<double>(ev.v[5]);
+  }
+
+  if (vflag_atom) {
+    k_vatom.template modify<DeviceType>();
+    k_vatom.sync_host();
+  }
+
+  if (vflag_fdotr) pair_virial_fdotr_compute(this);
+
+  copymode = 0;
+}
+
+template<class DeviceType>
+template<int NEIGHFLAG, int NEWTON_PAIR, int VFLAG>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void PairGranHookeKokkos<DeviceType>::operator()(TagPairGranHookeCompute<NEIGHFLAG,NEWTON_PAIR,VFLAG>, const int ii, EV_FLOAT &ev) const {
+
+  // The f and torque arrays are atomic for Half/Thread neighbor style
+  Kokkos::View<KK_ACC_FLOAT*[3], typename DAT::t_kkacc_1d_3::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_f = f;
+  Kokkos::View<KK_ACC_FLOAT*[3], typename DAT::t_kkacc_1d_3::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_torque = torque;
+
+  const int i = d_ilist[ii];
+  const KK_FLOAT xtmp = x(i,0);
+  const KK_FLOAT ytmp = x(i,1);
+  const KK_FLOAT ztmp = x(i,2);
+  const KK_FLOAT imass = rmass[i];
+  const KK_FLOAT irad = radius[i];
+  const int jnum = d_numneigh[i];
+  const int mask_i = mask[i];
+
+  const KK_FLOAT vx_i = v(i,0);
+  const KK_FLOAT vy_i = v(i,1);
+  const KK_FLOAT vz_i = v(i,2);
+
+  const KK_FLOAT omegax_i = omega(i,0);
+  const KK_FLOAT omegay_i = omega(i,1);
+  const KK_FLOAT omegaz_i = omega(i,2);
+
+  KK_ACC_FLOAT fx_i = 0.0;
+  KK_ACC_FLOAT fy_i = 0.0;
+  KK_ACC_FLOAT fz_i = 0.0;
+
+  KK_ACC_FLOAT torquex_i = 0.0;
+  KK_ACC_FLOAT torquey_i = 0.0;
+  KK_ACC_FLOAT torquez_i = 0.0;
+
+  for (int jj = 0; jj < jnum; jj++) {
+    int j = d_neighbors(i,jj);
+    KK_FLOAT factor_lj = static_cast<KK_FLOAT>(special_lj[sbmask(j)]);
+    j &= NEIGHMASK;
+
+    if (factor_lj == 0) continue;
+
+    const KK_FLOAT delx = xtmp - x(j,0);
+    const KK_FLOAT dely = ytmp - x(j,1);
+    const KK_FLOAT delz = ztmp - x(j,2);
+    const KK_FLOAT rsq = delx*delx + dely*dely + delz*delz;
+    const KK_FLOAT jmass = rmass[j];
+    const KK_FLOAT jrad = radius[j];
+    const KK_FLOAT radsum = irad + jrad;
+
+    // check for touching neighbors
+
+    if (rsq >= radsum * radsum) continue;
+
+    const KK_FLOAT r = Kokkos::sqrt(rsq);
+    const KK_FLOAT rinv = static_cast<KK_FLOAT>(1.0)/r;
+    const KK_FLOAT rsqinv = static_cast<KK_FLOAT>(1.0)/rsq;
+
+    // relative translational velocity
+
+    KK_FLOAT vr1 = vx_i - v(j,0);
+    KK_FLOAT vr2 = vy_i - v(j,1);
+    KK_FLOAT vr3 = vz_i - v(j,2);
+
+    // normal component
+
+    KK_FLOAT vnnr = vr1*delx + vr2*dely + vr3*delz;
+    KK_FLOAT vn1 = delx*vnnr * rsqinv;
+    KK_FLOAT vn2 = dely*vnnr * rsqinv;
+    KK_FLOAT vn3 = delz*vnnr * rsqinv;
+
+    // tangential component
+
+    KK_FLOAT vt1 = vr1 - vn1;
+    KK_FLOAT vt2 = vr2 - vn2;
+    KK_FLOAT vt3 = vr3 - vn3;
+
+    // relative rotational velocity
+
+    KK_FLOAT wr1 = (irad*omegax_i + jrad*omega(j,0)) * rinv;
+    KK_FLOAT wr2 = (irad*omegay_i + jrad*omega(j,1)) * rinv;
+    KK_FLOAT wr3 = (irad*omegaz_i + jrad*omega(j,2)) * rinv;
+
+    KK_FLOAT meff = imass*jmass / (imass+jmass);
+    if (mask_i & freeze_group_bit) meff = jmass;
+    if (mask[j] & freeze_group_bit) meff = imass;
+
+    KK_FLOAT damp = meff*gamman_kk*vnnr*rsqinv;
+    KK_FLOAT ccel = kn_kk*(radsum-r)*rinv - damp;
+    if (limit_damping && (ccel < static_cast<KK_FLOAT>(0.0))) ccel = static_cast<KK_FLOAT>(0.0);
+
+    // relative velocities
+
+    KK_FLOAT vtr1 = vt1 - (delz*wr2-dely*wr3);
+    KK_FLOAT vtr2 = vt2 - (delx*wr3-delz*wr1);
+    KK_FLOAT vtr3 = vt3 - (dely*wr1-delx*wr2);
+
+    // force normalization: gran/hooke keeps no shear history, so the
+    // tangential force is pure velocity damping capped by Coulomb friction
+
+    const KK_FLOAT vrel = Kokkos::sqrt(vtr1*vtr1 + vtr2*vtr2 + vtr3*vtr3);
+
+    const KK_FLOAT fn = xmu_kk * Kokkos::fabs(ccel*r);
+    const KK_FLOAT fs = meff*gammat_kk*vrel;
+    KK_FLOAT ft = static_cast<KK_FLOAT>(0.0);
+    if (vrel != static_cast<KK_FLOAT>(0.0)) ft = Kokkos::fmin(fn,fs) / vrel;
+
+    // tangential force due to tangential velocity damping
+
+    const KK_FLOAT fs1 = -ft*vtr1;
+    const KK_FLOAT fs2 = -ft*vtr2;
+    const KK_FLOAT fs3 = -ft*vtr3;
+
+    // forces & torques
+
+    KK_FLOAT fx = delx*ccel + fs1;
+    KK_FLOAT fy = dely*ccel + fs2;
+    KK_FLOAT fz = delz*ccel + fs3;
+    fx *= factor_lj;
+    fy *= factor_lj;
+    fz *= factor_lj;
+    fx_i += static_cast<KK_ACC_FLOAT>(fx);
+    fy_i += static_cast<KK_ACC_FLOAT>(fy);
+    fz_i += static_cast<KK_ACC_FLOAT>(fz);
+
+    KK_FLOAT tor1 = rinv * (dely*fs3 - delz*fs2);
+    KK_FLOAT tor2 = rinv * (delz*fs1 - delx*fs3);
+    KK_FLOAT tor3 = rinv * (delx*fs2 - dely*fs1);
+    tor1 *= factor_lj;
+    tor2 *= factor_lj;
+    tor3 *= factor_lj;
+    torquex_i -= static_cast<KK_ACC_FLOAT>(irad*tor1);
+    torquey_i -= static_cast<KK_ACC_FLOAT>(irad*tor2);
+    torquez_i -= static_cast<KK_ACC_FLOAT>(irad*tor3);
+
+    if (NEWTON_PAIR || j < nlocal) {
+      a_f(j,0) -= static_cast<KK_ACC_FLOAT>(fx);
+      a_f(j,1) -= static_cast<KK_ACC_FLOAT>(fy);
+      a_f(j,2) -= static_cast<KK_ACC_FLOAT>(fz);
+      a_torque(j,0) -= static_cast<KK_ACC_FLOAT>(jrad*tor1);
+      a_torque(j,1) -= static_cast<KK_ACC_FLOAT>(jrad*tor2);
+      a_torque(j,2) -= static_cast<KK_ACC_FLOAT>(jrad*tor3);
+    }
+
+    if (VFLAG)
+      ev_tally_xyz<NEIGHFLAG, NEWTON_PAIR>(ev, i, j, fx, fy, fz, delx, dely, delz);
+  }
+
+  a_f(i,0) += fx_i;
+  a_f(i,1) += fy_i;
+  a_f(i,2) += fz_i;
+  a_torque(i,0) += torquex_i;
+  a_torque(i,1) += torquey_i;
+  a_torque(i,2) += torquez_i;
+}
+
+template<class DeviceType>
+template<int NEIGHFLAG, int NEWTON_PAIR, int VFLAG>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void PairGranHookeKokkos<DeviceType>::operator()(TagPairGranHookeCompute<NEIGHFLAG,NEWTON_PAIR,VFLAG>, const int ii) const {
+  EV_FLOAT ev;
+  this->template operator()<NEIGHFLAG,NEWTON_PAIR,VFLAG>(TagPairGranHookeCompute<NEIGHFLAG,NEWTON_PAIR,VFLAG>(), ii, ev);
+}
+
+template<class DeviceType>
+template<int NEIGHFLAG, int NEWTON_PAIR>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void PairGranHookeKokkos<DeviceType>::ev_tally_xyz(EV_FLOAT &ev, int i, int j,
+                                                          KK_FLOAT fx, KK_FLOAT fy, KK_FLOAT fz,
+                                                          KK_FLOAT delx, KK_FLOAT dely, KK_FLOAT delz) const
+{
+  Kokkos::View<KK_ACC_FLOAT*[6], typename DAT::t_kkacc_1d_6::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > v_vatom = d_vatom;
+
+  if (vflag_global || vflag_atom) {
+    const KK_ACC_FLOAT v_acc[6] =
+      { static_cast<KK_ACC_FLOAT>(delx*fx),
+        static_cast<KK_ACC_FLOAT>(dely*fy),
+        static_cast<KK_ACC_FLOAT>(delz*fz),
+        static_cast<KK_ACC_FLOAT>(delx*fy),
+        static_cast<KK_ACC_FLOAT>(delx*fz),
+        static_cast<KK_ACC_FLOAT>(dely*fz) };
+
+    if (vflag_global) {
+      if (NEWTON_PAIR) { // neigh half, newton on
+        for (int n = 0; n < 6; n++)
+          ev.v[n] += v_acc[n];
+      } else { // neigh half, newton off
+        if (i < nlocal) {
+          for (int n = 0; n < 6; n++)
+            ev.v[n] += static_cast<KK_ACC_FLOAT>(0.5) * v_acc[n];
+        }
+        if (j < nlocal) {
+          for (int n = 0; n < 6; n++)
+            ev.v[n] += static_cast<KK_ACC_FLOAT>(0.5) * v_acc[n];
+        }
+      }
+    }
+
+    if (vflag_atom) {
+
+      if (NEWTON_PAIR || i < nlocal) {
+        for (int n = 0; n < 6; n++)
+          v_vatom(i,n) += static_cast<KK_ACC_FLOAT>(0.5) * v_acc[n];
+      }
+      if (NEWTON_PAIR || j < nlocal) {
+        for (int n = 0; n < 6; n++)
+          v_vatom(j,n) += static_cast<KK_ACC_FLOAT>(0.5) * v_acc[n];
+      }
+    }
+  }
+}
+
+namespace LAMMPS_NS {
+template class PairGranHookeKokkos<LMPDeviceType>;
+#ifdef LMP_KOKKOS_GPU
+template class PairGranHookeKokkos<LMPHostType>;
+#endif
+}
diff --git a/src/KOKKOS/pair_gran_hooke_kokkos.h b/src/KOKKOS/pair_gran_hooke_kokkos.h
new file mode 100644
index 00000000000..a0380398747
--- /dev/null
+++ b/src/KOKKOS/pair_gran_hooke_kokkos.h
@@ -0,0 +1,105 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+// clang-format off
+PairStyle(gran/hooke/kk,PairGranHookeKokkos<LMPDeviceType>);
+PairStyle(gran/hooke/kk/device,PairGranHookeKokkos<LMPDeviceType>);
+PairStyle(gran/hooke/kk/host,PairGranHookeKokkos<LMPHostType>);
+// clang-format on
+#else
+
+// clang-format off
+#ifndef LMP_PAIR_GRAN_HOOKE_KOKKOS_H
+#define LMP_PAIR_GRAN_HOOKE_KOKKOS_H
+
+#include "pair_gran_hooke.h"
+#include "pair_kokkos.h"
+#include "kokkos_type.h"
+
+namespace LAMMPS_NS {
+
+template<int NEIGHFLAG, int NEWTON_PAIR, int VFLAG>
+struct TagPairGranHookeCompute {};
+
+template <class DeviceType>
+class PairGranHookeKokkos : public PairGranHooke {
+ public:
+  typedef DeviceType device_type;
+  typedef ArrayTypes<DeviceType> AT;
+  typedef EV_FLOAT value_type;
+
+  PairGranHookeKokkos(class LAMMPS *);
+  ~PairGranHookeKokkos() override;
+  void compute(int, int) override;
+  void init_style() override;
+
+  template<int NEIGHFLAG, int NEWTON_PAIR, int VFLAG>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagPairGranHookeCompute<NEIGHFLAG,NEWTON_PAIR,VFLAG>, const int, EV_FLOAT &ev) const;
+  template<int NEIGHFLAG, int NEWTON_PAIR, int VFLAG>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagPairGranHookeCompute<NEIGHFLAG,NEWTON_PAIR,VFLAG>, const int) const;
+
+  template<int NEIGHFLAG, int NEWTON_PAIR>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void ev_tally_xyz(EV_FLOAT &ev, int i, int j,
+                    KK_FLOAT fx, KK_FLOAT fy, KK_FLOAT fz,
+                    KK_FLOAT delx, KK_FLOAT dely, KK_FLOAT delz) const;
+
+ protected:
+  typename AT::t_kkfloat_1d_3_lr_randomread x;
+  typename AT::t_kkfloat_1d_3_lr c_x;
+  typename AT::t_kkfloat_1d_3_randomread v;
+  typename AT::t_kkfloat_1d_3_randomread omega;
+  typename AT::t_kkacc_1d_3 f;
+  typename AT::t_kkacc_1d_3 torque;
+  typename AT::t_int_1d_randomread type;
+  typename AT::t_int_1d_randomread mask;
+  typename AT::t_kkfloat_1d_randomread rmass;
+  typename AT::t_kkfloat_1d_randomread radius;
+
+  DAT::ttransform_kkacc_1d k_eatom;
+  DAT::ttransform_kkacc_1d_6 k_vatom;
+  typename AT::t_kkacc_1d d_eatom;
+  typename AT::t_kkacc_1d_6 d_vatom;
+
+  typename AT::t_neighbors_2d d_neighbors;
+  typename AT::t_int_1d_randomread d_ilist;
+  typename AT::t_int_1d_randomread d_numneigh;
+
+
+
+  int newton_pair;
+
+  int neighflag;
+  int nlocal,nall,eflag,vflag;
+
+  KK_FLOAT kt_kk, kn_kk, xmu_kk, gammat_kk, gamman_kk, dt_kk;
+
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  int sbmask(const int& j) const {return j >> SBBITS & 3;}
+
+  friend void pair_virial_fdotr_compute<PairGranHookeKokkos>(PairGranHookeKokkos*);
+};
+
+}
+
+#endif
+#endif
+
diff --git a/src/KOKKOS/pair_hybrid_scaled_kokkos.cpp b/src/KOKKOS/pair_hybrid_scaled_kokkos.cpp
index d9d1efdb964..0f280c551d3 100644
--- a/src/KOKKOS/pair_hybrid_scaled_kokkos.cpp
+++ b/src/KOKKOS/pair_hybrid_scaled_kokkos.cpp
@@ -22,7 +22,7 @@
 #include "force.h"
 #include "input.h"
 #include "kokkos.h"
-#include "memory.h"
+#include "memory_kokkos.h"
 #include "respa.h"
 #include "update.h"
 #include "variable.h"
@@ -33,10 +33,12 @@ using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
 
-PairHybridScaledKokkos::PairHybridScaledKokkos(LAMMPS *lmp) : PairHybridKokkos(lmp), fsum(nullptr), tsum(nullptr), scaleval(nullptr), scaleidx(nullptr),
-    atomvar(nullptr), atomscale(nullptr)
+PairHybridScaledKokkos::PairHybridScaledKokkos(LAMMPS *lmp) : PairHybridKokkos(lmp), scaleval(nullptr),
+    scaleidx(nullptr), atomvar(nullptr), atomscale(nullptr)
 {
   nmaxfsum = -1;
+  nmaxatomscale = -1;
+  accum_space = Device;
 
   // set comm size needed by this Pair (if atomscaleflag)
 
@@ -47,14 +49,179 @@ PairHybridScaledKokkos::PairHybridScaledKokkos(LAMMPS *lmp) : PairHybridKokkos(l
 
 PairHybridScaledKokkos::~PairHybridScaledKokkos()
 {
-  memory->destroy(fsum);
-  memory->destroy(tsum);
   delete[] scaleval;
   delete[] scaleidx;
   delete[] atomvar;
   memory->destroy(atomscale);
 }
 
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+void PairHybridScaledKokkos::init_style()
+{
+  PairHybridKokkos::init_style();
+
+  // select the memory space used to sum the scaled sub-style forces
+  // all sub-styles on the device -> the sum is done on the device as well
+  //   and the forces never leave the device
+  // any sub-style on the host -> the forces have to be on the host anyway,
+  //   so sum there and avoid extra copies of the accumulator arrays
+
+  accum_space = Device;
+  for (int m = 0; m < nstyles; m++)
+    if (styles[m]->execution_space != Device) accum_space = HostKK;
+}
+
+/* ----------------------------------------------------------------------
+   copy the current forces and torques into the accumulator arrays
+   f and torque must be current in the memory space of DeviceType
+------------------------------------------------------------------------- */
+
+template <class DeviceType>
+void PairHybridScaledKokkos::save_forces(int nall)
+{
+  using AT = ArrayTypes<DeviceType>;
+
+  typename AT::t_kkacc_1d_3 d_f = atomKK->k_f.template view<DeviceType>();
+  typename AT::t_kkacc_1d_3 d_t = atomKK->k_torque.template view<DeviceType>();
+  typename AT::t_kkacc_1d_3 d_fsum = k_fsum.template view<DeviceType>();
+  typename AT::t_kkacc_1d_3 d_tsum = k_tsum.template view<DeviceType>();
+  const int torqueflag = atom->torque_flag;
+
+  Kokkos::parallel_for("PairHybridScaledKokkos::save_forces",
+                       Kokkos::RangePolicy<DeviceType>(0,nall), KOKKOS_LAMBDA(const int i) {
+    d_fsum(i,0) = d_f(i,0);
+    d_fsum(i,1) = d_f(i,1);
+    d_fsum(i,2) = d_f(i,2);
+    if (torqueflag) {
+      d_tsum(i,0) = d_t(i,0);
+      d_tsum(i,1) = d_t(i,1);
+      d_tsum(i,2) = d_t(i,2);
+    }
+  });
+
+  k_fsum.template modify<DeviceType>();
+  if (torqueflag) k_tsum.template modify<DeviceType>();
+}
+
+/* ----------------------------------------------------------------------
+   zero out forces and torques before calling a sub-style
+------------------------------------------------------------------------- */
+
+template <class DeviceType>
+void PairHybridScaledKokkos::clear_forces(int nall)
+{
+  using AT = ArrayTypes<DeviceType>;
+
+  typename AT::t_kkacc_1d_3 d_f = atomKK->k_f.template view<DeviceType>();
+  typename AT::t_kkacc_1d_3 d_t = atomKK->k_torque.template view<DeviceType>();
+  const int torqueflag = atom->torque_flag;
+
+  Kokkos::parallel_for("PairHybridScaledKokkos::clear_forces",
+                       Kokkos::RangePolicy<DeviceType>(0,nall), KOKKOS_LAMBDA(const int i) {
+    d_f(i,0) = 0.0;
+    d_f(i,1) = 0.0;
+    d_f(i,2) = 0.0;
+    if (torqueflag) {
+      d_t(i,0) = 0.0;
+      d_t(i,1) = 0.0;
+      d_t(i,2) = 0.0;
+    }
+  });
+}
+
+/* ----------------------------------------------------------------------
+   add the scaled forces and torques of a sub-style to the accumulators
+   the scale factor is either constant (or from an equal-style variable) or,
+     with useatomscale set, per-atom from an atom-style variable
+------------------------------------------------------------------------- */
+
+template <class DeviceType>
+void PairHybridScaledKokkos::accumulate_forces(int nall, double scale, int useatomscale)
+{
+  using AT = ArrayTypes<DeviceType>;
+
+  typename AT::t_kkacc_1d_3 d_f = atomKK->k_f.template view<DeviceType>();
+  typename AT::t_kkacc_1d_3 d_t = atomKK->k_torque.template view<DeviceType>();
+  typename AT::t_kkacc_1d_3 d_fsum = k_fsum.template view<DeviceType>();
+  typename AT::t_kkacc_1d_3 d_tsum = k_tsum.template view<DeviceType>();
+  typename AT::t_kkacc_1d d_atomscale = k_atomscale.template view<DeviceType>();
+  const int torqueflag = atom->torque_flag;
+  const KK_ACC_FLOAT sval = scale;
+
+  Kokkos::parallel_for("PairHybridScaledKokkos::accumulate_forces",
+                       Kokkos::RangePolicy<DeviceType>(0,nall), KOKKOS_LAMBDA(const int i) {
+    const KK_ACC_FLOAT s = useatomscale ? d_atomscale(i) : sval;
+    d_fsum(i,0) += s*d_f(i,0);
+    d_fsum(i,1) += s*d_f(i,1);
+    d_fsum(i,2) += s*d_f(i,2);
+    if (torqueflag) {
+      d_tsum(i,0) += s*d_t(i,0);
+      d_tsum(i,1) += s*d_t(i,1);
+      d_tsum(i,2) += s*d_t(i,2);
+    }
+  });
+
+  k_fsum.template modify<DeviceType>();
+  if (torqueflag) k_tsum.template modify<DeviceType>();
+}
+
+/* ----------------------------------------------------------------------
+   copy the accumulated scaled forces and torques back into f and torque
+------------------------------------------------------------------------- */
+
+template <class DeviceType>
+void PairHybridScaledKokkos::restore_forces(int nall)
+{
+  using AT = ArrayTypes<DeviceType>;
+
+  const int torqueflag = atom->torque_flag;
+
+  k_fsum.template sync<DeviceType>();
+  if (torqueflag) k_tsum.template sync<DeviceType>();
+
+  typename AT::t_kkacc_1d_3 d_f = atomKK->k_f.template view<DeviceType>();
+  typename AT::t_kkacc_1d_3 d_t = atomKK->k_torque.template view<DeviceType>();
+  typename AT::t_kkacc_1d_3 d_fsum = k_fsum.template view<DeviceType>();
+  typename AT::t_kkacc_1d_3 d_tsum = k_tsum.template view<DeviceType>();
+
+  Kokkos::parallel_for("PairHybridScaledKokkos::restore_forces",
+                       Kokkos::RangePolicy<DeviceType>(0,nall), KOKKOS_LAMBDA(const int i) {
+    d_f(i,0) = d_fsum(i,0);
+    d_f(i,1) = d_fsum(i,1);
+    d_f(i,2) = d_fsum(i,2);
+    if (torqueflag) {
+      d_t(i,0) = d_tsum(i,0);
+      d_t(i,1) = d_tsum(i,1);
+      d_t(i,2) = d_tsum(i,2);
+    }
+  });
+}
+
+/* ----------------------------------------------------------------------
+   evaluate the per-atom scale factors of sub-style m from its atom-style
+     variable and communicate them to the ghost atoms
+   the variable is evaluated on the host, so upload the values of the local
+     atoms first and let the forward communication fill in the ghosts
+   the result is left in k_atomscale, the caller syncs it where it is needed
+------------------------------------------------------------------------- */
+
+void PairHybridScaledKokkos::update_atomscale(int m)
+{
+  const int igroupall = 0;
+  input->variable->compute_atom(atomvar[m], igroupall, atomscale, 1, 0);
+
+  auto h_atomscale = k_atomscale.view_host();
+  const int nlocal = atom->nlocal;
+  for (int i = 0; i < nlocal; ++i) h_atomscale(i) = atomscale[i];
+  k_atomscale.modify_host();
+  k_atomscale.sync_device();
+
+  comm->forward_comm(this);
+}
+
 /* ----------------------------------------------------------------------
   call each sub-style's compute() or compute_outer() function
   accumulate sub-style global/peratom energy/virial in hybrid
@@ -117,35 +284,33 @@ void PairHybridScaledKokkos::compute(int eflag, int vflag)
 
   ev_init(eflag, vflag);
 
-  atomKK->sync(Host,F_MASK);
-  if (atom->torque_flag)
-    atomKK->sync(Host,TORQUE_MASK);
+  const int torqueflag = atom->torque_flag;
+  const uint64_t fmask = torqueflag ? (F_MASK | TORQUE_MASK) : F_MASK;
 
-  // grow fsum array if needed, and copy existing forces (usually 0.0) to it.
+  // grow accumulator arrays if needed
 
   if (atom->nmax > nmaxfsum) {
-    memory->destroy(fsum);
-    if (atom->torque_flag) memory->destroy(tsum);
-    if (atomscaleflag) memory->destroy(atomscale);
     nmaxfsum = atom->nmax;
-    memory->create(fsum, nmaxfsum, 3, "pair:fsum");
-    if (atom->torque_flag) memory->create(tsum, nmaxfsum, 3, "pair:tsum");
-    if (atomscaleflag) memory->create(atomscale, nmaxfsum, "pair:atomscale");
+    MemKK::realloc_kokkos(k_fsum, "pair:fsum", nmaxfsum);
+    if (torqueflag) MemKK::realloc_kokkos(k_tsum, "pair:tsum", nmaxfsum);
   }
-  const int nall = atom->nlocal + atom->nghost;
-  auto f = atom->f;
-  auto t = atom->torque;
-  for (i = 0; i < nall; ++i) {
-    fsum[i][0] = f[i][0];
-    fsum[i][1] = f[i][1];
-    fsum[i][2] = f[i][2];
-    if (atom->torque_flag) {
-      tsum[i][0] = t[i][0];
-      tsum[i][1] = t[i][1];
-      tsum[i][2] = t[i][2];
-    }
+
+  if (atomscaleflag && (atom->nmax > nmaxatomscale)) {
+    nmaxatomscale = atom->nmax;
+    memory->destroy(atomscale);
+    memory->create(atomscale, nmaxatomscale, "pair:atomscale");
+    MemKK::realloc_kokkos(k_atomscale, "pair:atomscale", nmaxatomscale);
   }
 
+  const int nall = atom->nlocal + atom->nghost;
+
+  // copy existing forces and torques (usually 0.0) to the accumulators
+
+  atomKK->sync(accum_space, fmask);
+
+  if (accum_space == Device) save_forces<LMPDeviceType>(nall);
+  else save_forces<LMPHostType>(nall);
+
   // check if global component of incoming vflag = VIRIAL_FDOTR
   // if so, reset vflag passed to substyle so VIRIAL_FDOTR is turned off
   // necessary so substyle will not invoke virial_fdotr_compute()
@@ -170,17 +335,15 @@ void PairHybridScaledKokkos::compute(int eflag, int vflag)
   for (m = 0; m < nstyles; m++) {
 
     // clear forces and torques
+    // discard any pending host/device copies first, the values are overwritten
 
     atomKK->k_f.clear_sync_state(); // special case
-    if (atom->torque_flag)
-      atomKK->k_torque.clear_sync_state(); // special case
+    if (torqueflag) atomKK->k_torque.clear_sync_state(); // special case
 
-    memset(&f[0][0], 0, nall * 3 * sizeof(double));
-    if (atom->torque_flag) memset(&t[0][0], 0, nall * 3 * sizeof(double));
+    if (accum_space == Device) clear_forces<LMPDeviceType>(nall);
+    else clear_forces<LMPHostType>(nall);
 
-    atomKK->modified(Host,F_MASK);
-    if (atom->torque_flag)
-      atomKK->modified(Host,TORQUE_MASK);
+    atomKK->modified(accum_space,fmask);
 
     set_special(m);
 
@@ -198,43 +361,28 @@ void PairHybridScaledKokkos::compute(int eflag, int vflag)
       atomKK->modified(styles[m]->execution_space,styles[m]->datamask_modify);
     }
 
-    // add scaled forces to global sum
+    // add scaled forces and torques to the accumulators
+    // for an atom-style variable the per-atom scale factors are evaluated
+    //   on the host and then copied to the accumulation space
+
     const double scale = scaleval[m];
+    const int useatomscale = (scaleidx[m] >= 0) && (atomvar[m] >= 0);
 
-    atomKK->sync(Host,F_MASK);
-    if (atom->torque_flag)
-      atomKK->sync(Host,TORQUE_MASK);
-
-    // if scale factor is constant or equal-style variable
-    if (scaleidx[m] < 0 || atomvar[m] < 0) {
-      for (i = 0; i < nall; ++i) {
-        fsum[i][0] += scale * f[i][0];
-        fsum[i][1] += scale * f[i][1];
-        fsum[i][2] += scale * f[i][2];
-        if (atom->torque_flag) {
-          tsum[i][0] += scale * t[i][0];
-          tsum[i][1] += scale * t[i][1];
-          tsum[i][2] += scale * t[i][2];
-        }
-      }
-      // if scale factor is atom-style variable
-    } else {
-      const int igroupall = 0;
-      input->variable->compute_atom(atomvar[m], igroupall, atomscale, 1, 0);
-      comm->forward_comm(this);
-      for (i = 0; i < nall; ++i) {
-        const double ascale = atomscale[i];
-        fsum[i][0] += ascale * f[i][0];
-        fsum[i][1] += ascale * f[i][1];
-        fsum[i][2] += ascale * f[i][2];
-        if (atom->torque_flag) {
-          tsum[i][0] += ascale * t[i][0];
-          tsum[i][1] += ascale * t[i][1];
-          tsum[i][2] += ascale * t[i][2];
-        }
-      }
+    if (useatomscale) {
+      update_atomscale(m);
+
+      // the exchange runs on the device or, with a legacy communication
+      // style, on the host, so sync whichever side is stale afterwards
+
+      if (accum_space == Device) k_atomscale.sync_device();
+      else k_atomscale.sync_host();
     }
 
+    atomKK->sync(accum_space,fmask);
+
+    if (accum_space == Device) accumulate_forces<LMPDeviceType>(nall, scale, useatomscale);
+    else accumulate_forces<LMPHostType>(nall, scale, useatomscale);
+
     restore_special(saved_special);
 
     // jump to next sub-style if r-RESPA does not want global accumulated data
@@ -281,36 +429,27 @@ void PairHybridScaledKokkos::compute(int eflag, int vflag)
     }
   }
 
-  atomKK->sync(Host,F_MASK);
-  if (atom->torque_flag)
-    atomKK->sync(Host,TORQUE_MASK);
+  // copy accumulated scaled forces and torques to the original arrays
+  // discard any pending host/device copies first, the values are overwritten
 
-  // copy accumulated scaled forces to original force array
+  atomKK->k_f.clear_sync_state(); // special case
+  if (torqueflag) atomKK->k_torque.clear_sync_state(); // special case
 
-  for (i = 0; i < nall; ++i) {
-    f[i][0] = fsum[i][0];
-    f[i][1] = fsum[i][1];
-    f[i][2] = fsum[i][2];
-    if (atom->torque_flag) {
-      t[i][0] = tsum[i][0];
-      t[i][1] = tsum[i][1];
-      t[i][2] = tsum[i][2];
-    }
-  }
-  delete[] saved_special;
+  if (accum_space == Device) restore_forces<LMPDeviceType>(nall);
+  else restore_forces<LMPHostType>(nall);
 
-  atomKK->modified(Host,F_MASK);
-  if (atom->torque_flag)
-    atomKK->modified(Host,TORQUE_MASK);
+  atomKK->modified(accum_space,fmask);
 
-  // perform virial_fdotr on device
+  delete[] saved_special;
 
-  atomKK->sync(Device,X_MASK|F_MASK);
-  this->x = atomKK->k_x.view_device();
-  this->f = atomKK->k_f.view_device();
+  // perform virial_fdotr on device
 
-  if (vflag_fdotr)
+  if (vflag_fdotr) {
+    atomKK->sync(Device,X_MASK|F_MASK);
+    this->x = atomKK->k_x.view_device();
+    this->f = atomKK->k_f.view_device();
     pair_virial_fdotr_compute(this);
+  }
 }
 
 /* ----------------------------------------------------------------------
@@ -520,10 +659,10 @@ double PairHybridScaledKokkos::single(int i, int j, int itype, int jtype, double
         fforce += scale * fone;
         // if scale factor is atom-style variable, average i and j
       } else {
-        const int igroupall = 0;
-        input->variable->compute_atom(atomvar[m], igroupall, atomscale, 1, 0);
-        comm->forward_comm(this);
-        const double ascale = 0.5 * (atomscale[i] + atomscale[j]);
+        update_atomscale(m);
+        k_atomscale.sync_host();
+        auto h_atomscale = k_atomscale.view_host();
+        const double ascale = 0.5 * (h_atomscale(i) + h_atomscale(j));
         fforce += ascale * fone;
       }
     }
@@ -601,10 +740,10 @@ void PairHybridScaledKokkos::born_matrix(int i, int j, int itype, int jtype, dou
         du2pair += scale * du2;
         // if scale factor is atom-style variable, average i and j
       } else {
-        const int igroupall = 0;
-        input->variable->compute_atom(atomvar[m], igroupall, atomscale, 1, 0);
-        comm->forward_comm(this);
-        const double ascale = 0.5 * (atomscale[i] + atomscale[j]);
+        update_atomscale(m);
+        k_atomscale.sync_host();
+        auto h_atomscale = k_atomscale.view_host();
+        const double ascale = 0.5 * (h_atomscale(i) + h_atomscale(j));
         dupair += ascale * du;
         du2pair += ascale * du2;
       }
@@ -817,10 +956,12 @@ int PairHybridScaledKokkos::pack_forward_comm(int n, int *list, double *buf, int
 {
   int i,j,m;
 
+  auto h_atomscale = k_atomscale.view_host();
+
   m = 0;
   for (i = 0; i < n; i++) {
     j = list[i];
-    buf[m++] = atomscale[j];
+    buf[m++] = h_atomscale(j);
   }
   return m;
 }
@@ -831,7 +972,46 @@ void PairHybridScaledKokkos::unpack_forward_comm(int n, int first, double *buf)
 {
   int i,m,last;
 
+  auto h_atomscale = k_atomscale.view_host();
+
   m = 0;
   last = first + n;
-  for (i = first; i < last; i++) atomscale[i] = buf[m++];
+  for (i = first; i < last; i++) h_atomscale(i) = buf[m++];
+  k_atomscale.modify_host();
+}
+
+/* ----------------------------------------------------------------------
+   forward communication of the per-atom scale factors on the device
+------------------------------------------------------------------------- */
+
+int PairHybridScaledKokkos::pack_forward_comm_kokkos(int n, DAT::tdual_int_1d k_sendlist,
+                                                     DAT::tdual_double_1d &k_buf,
+                                                     int /*pbc_flag*/, int * /*pbc*/)
+{
+  auto d_sendlist = k_sendlist.view<LMPDeviceType>();
+  auto d_buf = k_buf.view<LMPDeviceType>();
+  auto d_atomscale = k_atomscale.view<LMPDeviceType>();
+
+  Kokkos::parallel_for("PairHybridScaledKokkos::pack_forward_comm",
+                       Kokkos::RangePolicy<LMPDeviceType>(0,n), KOKKOS_LAMBDA(const int i) {
+    d_buf[i] = static_cast<double>(d_atomscale(d_sendlist(i)));
+  });
+
+  return n;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairHybridScaledKokkos::unpack_forward_comm_kokkos(int n, int first, DAT::tdual_double_1d &k_buf)
+{
+  auto d_buf = k_buf.view<LMPDeviceType>();
+  auto d_atomscale = k_atomscale.view<LMPDeviceType>();
+  const int first_recv = first;
+
+  Kokkos::parallel_for("PairHybridScaledKokkos::unpack_forward_comm",
+                       Kokkos::RangePolicy<LMPDeviceType>(0,n), KOKKOS_LAMBDA(const int i) {
+    d_atomscale(i + first_recv) = static_cast<KK_ACC_FLOAT>(d_buf[i]);
+  });
+
+  k_atomscale.modify_device();
 }
diff --git a/src/KOKKOS/pair_hybrid_scaled_kokkos.h b/src/KOKKOS/pair_hybrid_scaled_kokkos.h
index 8227cadcdce..3d4777b5b1f 100644
--- a/src/KOKKOS/pair_hybrid_scaled_kokkos.h
+++ b/src/KOKKOS/pair_hybrid_scaled_kokkos.h
@@ -23,13 +23,16 @@ PairStyle(hybrid/scaled/kk,PairHybridScaledKokkos);
 
 #include "pair_hybrid_kokkos.h"
 
+#include "kokkos_base.h"
+
 namespace LAMMPS_NS {
 
-class PairHybridScaledKokkos : public PairHybridKokkos {
+class PairHybridScaledKokkos : public PairHybridKokkos, public KokkosBase {
  public:
   PairHybridScaledKokkos(class LAMMPS *);
   ~PairHybridScaledKokkos() override;
   void compute(int, int) override;
+  void init_style() override;
   void settings(int, char **) override;
   void coeff(int, char **) override;
 
@@ -44,14 +47,37 @@ class PairHybridScaledKokkos : public PairHybridKokkos {
   int pack_forward_comm(int, int *, double *, int, int *) override;
   void unpack_forward_comm(int, int, double *) override;
 
+  // nvcc's extended __host__ __device__ lambda extension requires the
+  // enclosing function to have public access
+
+  int pack_forward_comm_kokkos(int, DAT::tdual_int_1d, DAT::tdual_double_1d &, int, int *) override;
+  void unpack_forward_comm_kokkos(int, int, DAT::tdual_double_1d &) override;
+
+  template <class DeviceType> void save_forces(int);
+  template <class DeviceType> void clear_forces(int);
+  template <class DeviceType> void accumulate_forces(int, double, int);
+  template <class DeviceType> void restore_forces(int);
+
 protected:
-  double **fsum, **tsum;
   double *scaleval;
   int *scaleidx;
   std::vector<std::string> scalevars;
   int nmaxfsum;
+  int nmaxatomscale;
   int *atomvar;         // indices of atom-style variables
-  double *atomscale;    // vector of atom-style variable values
+  double *atomscale;    // scratch vector for evaluating atom-style variables
+
+  void update_atomscale(int);
+
+  // accumulators for the scaled sum over the sub-style forces and torques
+  // and the per-atom scale factors, all in the accumulation memory space
+
+  DAT::tdual_kkacc_1d_3 k_fsum, k_tsum;
+  DAT::tdual_kkacc_1d k_atomscale;
+
+  // memory space the scaled sum is carried out in, see init_style()
+
+  ExecutionSpace accum_space;
 
   DAT::t_kkfloat_1d_3_lr_randomread x;
   DAT::t_kkacc_1d_3 f;
diff --git a/src/KOKKOS/pair_lj_charmm_coul_long_soft_kokkos.cpp b/src/KOKKOS/pair_lj_charmm_coul_long_soft_kokkos.cpp
new file mode 100644
index 00000000000..20ae55470c5
--- /dev/null
+++ b/src/KOKKOS/pair_lj_charmm_coul_long_soft_kokkos.cpp
@@ -0,0 +1,384 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "pair_lj_charmm_coul_long_soft_kokkos.h"
+
+#include "atom_kokkos.h"
+#include "atom_masks.h"
+#include "error.h"
+#include "ewald_const.h"
+#include "force.h"
+#include "kokkos.h"
+#include "memory_kokkos.h"
+#include "neigh_request.h"
+#include "neighbor.h"
+#include "respa.h"
+#include "update.h"
+
+#include <cmath>
+
+using namespace LAMMPS_NS;
+using namespace EwaldConst;
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairLJCharmmCoulLongSoftKokkos<DeviceType>::PairLJCharmmCoulLongSoftKokkos(LAMMPS *lmp):PairLJCharmmCoulLongSoft(lmp)
+{
+  respa_enable = 0;
+
+  kokkosable = 1;
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = X_MASK | F_MASK | TYPE_MASK | Q_MASK | ENERGY_MASK | VIRIAL_MASK;
+  datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairLJCharmmCoulLongSoftKokkos<DeviceType>::~PairLJCharmmCoulLongSoftKokkos()
+{
+  if (copymode) return;
+
+  if (allocated) {
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->destroy_kokkos(k_cutsq,cutsq);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLJCharmmCoulLongSoftKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
+{
+  eflag = eflag_in;
+  vflag = vflag_in;
+
+  if (neighflag == FULL) no_virial_fdotr_compute = 1;
+
+  ev_init(eflag,vflag,0);
+
+  // reallocate per-atom arrays if necessary
+
+  if (eflag_atom) {
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+    d_eatom = k_eatom.view<DeviceType>();
+  }
+  if (vflag_atom) {
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,"pair:vatom");
+    d_vatom = k_vatom.view<DeviceType>();
+  }
+
+  atomKK->sync(execution_space,datamask_read);
+  k_cutsq.template sync<DeviceType>();
+  k_params.template sync<DeviceType>();
+  if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
+  else atomKK->modified(execution_space,F_MASK);
+
+  x = atomKK->k_x.view<DeviceType>();
+  c_x = atomKK->k_x.view<DeviceType>();
+  f = atomKK->k_f.view<DeviceType>();
+  q = atomKK->k_q.view<DeviceType>();
+  type = atomKK->k_type.view<DeviceType>();
+  nlocal = atom->nlocal;
+  nall = atom->nlocal + atom->nghost;
+  special_lj[0] = static_cast<KK_FLOAT>(force->special_lj[0]);
+  special_lj[1] = static_cast<KK_FLOAT>(force->special_lj[1]);
+  special_lj[2] = static_cast<KK_FLOAT>(force->special_lj[2]);
+  special_lj[3] = static_cast<KK_FLOAT>(force->special_lj[3]);
+  special_coul[0] = static_cast<KK_FLOAT>(force->special_coul[0]);
+  special_coul[1] = static_cast<KK_FLOAT>(force->special_coul[1]);
+  special_coul[2] = static_cast<KK_FLOAT>(force->special_coul[2]);
+  special_coul[3] = static_cast<KK_FLOAT>(force->special_coul[3]);
+  qqrd2e = static_cast<KK_FLOAT>(force->qqrd2e);
+  g_ewald_kk = static_cast<KK_FLOAT>(g_ewald);
+  cut_ljsq_kk = static_cast<KK_FLOAT>(cut_ljsq);
+  cut_lj_innersq_kk = static_cast<KK_FLOAT>(cut_lj_innersq);
+  denom_lj_inv_kk = static_cast<KK_FLOAT>(1.0 / denom_lj);
+  newton_pair = force->newton_pair;
+
+  // loop over neighbors of my atoms
+
+  EV_FLOAT ev = pair_compute<PairLJCharmmCoulLongSoftKokkos<DeviceType>,void >
+    (this,(NeighListKokkos<DeviceType>*)list);
+
+  if (eflag) {
+    eng_vdwl += static_cast<double>(ev.evdwl);
+    eng_coul += static_cast<double>(ev.ecoul);
+  }
+  if (vflag_global) {
+    virial[0] += static_cast<double>(ev.v[0]);
+    virial[1] += static_cast<double>(ev.v[1]);
+    virial[2] += static_cast<double>(ev.v[2]);
+    virial[3] += static_cast<double>(ev.v[3]);
+    virial[4] += static_cast<double>(ev.v[4]);
+    virial[5] += static_cast<double>(ev.v[5]);
+  }
+
+  if (eflag_atom) {
+    k_eatom.template modify<DeviceType>();
+    k_eatom.sync_host();
+  }
+
+  if (vflag_atom) {
+    k_vatom.template modify<DeviceType>();
+    k_vatom.sync_host();
+  }
+
+  if (vflag_fdotr) pair_virial_fdotr_compute(this);
+
+}
+
+/* ----------------------------------------------------------------------
+   compute LJ 12-6 pair force between atoms i and j
+   ---------------------------------------------------------------------- */
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+KK_FLOAT PairLJCharmmCoulLongSoftKokkos<DeviceType>::
+compute_fpair(const KK_FLOAT& rsq, const int& /*i*/, const int& /*j*/,
+              const int& itype, const int& jtype) const {
+  if (rsq >= (STACKPARAMS?m_params[itype][jtype].cut_ljsq:params(itype,jtype).cut_ljsq))
+    return static_cast<KK_FLOAT>(0.0);
+
+  const KK_FLOAT lj1 = (STACKPARAMS?m_params[itype][jtype].lj1:params(itype,jtype).lj1);
+  const KK_FLOAT lj2 = (STACKPARAMS?m_params[itype][jtype].lj2:params(itype,jtype).lj2);
+  const KK_FLOAT lj3 = (STACKPARAMS?m_params[itype][jtype].lj3:params(itype,jtype).lj3);
+  const KK_FLOAT eps = (STACKPARAMS?m_params[itype][jtype].epsilon:params(itype,jtype).epsilon);
+
+  const KK_FLOAT r4sig6 = rsq*rsq / lj2;
+  const KK_FLOAT denlj = lj3 + rsq*r4sig6;
+
+  KK_FLOAT forcelj = lj1 * eps * (static_cast<KK_FLOAT>(48.0)*r4sig6/(denlj*denlj*denlj) -
+                                  static_cast<KK_FLOAT>(24.0)*r4sig6/(denlj*denlj));
+
+  if (rsq > cut_lj_innersq_kk) {
+    const KK_FLOAT switch1 = (cut_ljsq_kk-rsq) * (cut_ljsq_kk-rsq) *
+      (cut_ljsq_kk + static_cast<KK_FLOAT>(2.0)*rsq -
+       static_cast<KK_FLOAT>(3.0)*cut_lj_innersq_kk) * denom_lj_inv_kk;
+    const KK_FLOAT switch2 = static_cast<KK_FLOAT>(12.0) * (cut_ljsq_kk-rsq) *
+      (rsq-cut_lj_innersq_kk) * denom_lj_inv_kk;
+    const KK_FLOAT philj = lj1 * static_cast<KK_FLOAT>(4.0) * eps *
+      (static_cast<KK_FLOAT>(1.0)/(denlj*denlj) - static_cast<KK_FLOAT>(1.0)/denlj);
+    forcelj = forcelj*switch1 + philj*switch2;
+  }
+
+  return forcelj;
+}
+
+/* ----------------------------------------------------------------------
+   compute coulomb pair force between atoms i and j
+   ---------------------------------------------------------------------- */
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+KK_FLOAT PairLJCharmmCoulLongSoftKokkos<DeviceType>::
+compute_fcoul(const KK_FLOAT& rsq, const int& /*i*/, const int&j,
+              const int& itype, const int& jtype,
+              const KK_FLOAT& factor_coul, const KK_FLOAT& qtmp) const {
+  if (rsq >= (STACKPARAMS?m_params[itype][jtype].cut_coulsq:params(itype,jtype).cut_coulsq))
+    return static_cast<KK_FLOAT>(0.0);
+
+  const KK_FLOAT lj1 = (STACKPARAMS?m_params[itype][jtype].lj1:params(itype,jtype).lj1);
+  const KK_FLOAT lj4 = (STACKPARAMS?m_params[itype][jtype].lj4:params(itype,jtype).lj4);
+
+  const KK_FLOAT r = Kokkos::sqrt(rsq);
+  const KK_FLOAT grij = g_ewald_kk * r;
+  const KK_FLOAT expm2 = Kokkos::exp(-grij*grij);
+  const KK_FLOAT t = static_cast<KK_FLOAT>(1.0) /
+    (static_cast<KK_FLOAT>(1.0) + static_cast<KK_FLOAT>(EWALD_P)*grij);
+  const KK_FLOAT erfc = t * (static_cast<KK_FLOAT>(A1)+t*(static_cast<KK_FLOAT>(A2)+
+    t*(static_cast<KK_FLOAT>(A3)+t*(static_cast<KK_FLOAT>(A4)+t*static_cast<KK_FLOAT>(A5))))) * expm2;
+
+  const KK_FLOAT denc = Kokkos::sqrt(lj4 + rsq);
+  const KK_FLOAT prefactor = qqrd2e * lj1 * qtmp * q(j) / (denc*denc*denc);
+
+  KK_FLOAT forcecoul = prefactor * (erfc + static_cast<KK_FLOAT>(EWALD_F)*grij*expm2);
+  if (factor_coul < static_cast<KK_FLOAT>(1.0))
+    forcecoul -= (static_cast<KK_FLOAT>(1.0)-factor_coul)*prefactor;
+
+  return forcecoul;
+}
+
+/* ----------------------------------------------------------------------
+   compute LJ 12-6 pair potential energy between atoms i and j
+   ---------------------------------------------------------------------- */
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+KK_FLOAT PairLJCharmmCoulLongSoftKokkos<DeviceType>::
+compute_evdwl(const KK_FLOAT& rsq, const int& /*i*/, const int& /*j*/,
+              const int& itype, const int& jtype) const {
+  if (rsq >= (STACKPARAMS?m_params[itype][jtype].cut_ljsq:params(itype,jtype).cut_ljsq))
+    return static_cast<KK_FLOAT>(0.0);
+
+  const KK_FLOAT lj1 = (STACKPARAMS?m_params[itype][jtype].lj1:params(itype,jtype).lj1);
+  const KK_FLOAT lj2 = (STACKPARAMS?m_params[itype][jtype].lj2:params(itype,jtype).lj2);
+  const KK_FLOAT lj3 = (STACKPARAMS?m_params[itype][jtype].lj3:params(itype,jtype).lj3);
+  const KK_FLOAT eps = (STACKPARAMS?m_params[itype][jtype].epsilon:params(itype,jtype).epsilon);
+
+  const KK_FLOAT r4sig6 = rsq*rsq / lj2;
+  const KK_FLOAT denlj = lj3 + rsq*r4sig6;
+
+  KK_FLOAT evdwl = lj1 * static_cast<KK_FLOAT>(4.0) * eps *
+    (static_cast<KK_FLOAT>(1.0)/(denlj*denlj) - static_cast<KK_FLOAT>(1.0)/denlj);
+
+  if (rsq > cut_lj_innersq_kk) {
+    const KK_FLOAT switch1 = (cut_ljsq_kk-rsq) * (cut_ljsq_kk-rsq) *
+      (cut_ljsq_kk + static_cast<KK_FLOAT>(2.0)*rsq -
+       static_cast<KK_FLOAT>(3.0)*cut_lj_innersq_kk) * denom_lj_inv_kk;
+    evdwl *= switch1;
+  }
+
+  return evdwl;
+}
+
+/* ----------------------------------------------------------------------
+   compute coulomb pair potential energy between atoms i and j
+   ---------------------------------------------------------------------- */
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+KK_FLOAT PairLJCharmmCoulLongSoftKokkos<DeviceType>::
+compute_ecoul(const KK_FLOAT& rsq, const int& /*i*/, const int&j,
+              const int& itype, const int& jtype,
+              const KK_FLOAT& factor_coul, const KK_FLOAT& qtmp) const {
+  if (rsq >= (STACKPARAMS?m_params[itype][jtype].cut_coulsq:params(itype,jtype).cut_coulsq))
+    return static_cast<KK_FLOAT>(0.0);
+
+  const KK_FLOAT lj1 = (STACKPARAMS?m_params[itype][jtype].lj1:params(itype,jtype).lj1);
+  const KK_FLOAT lj4 = (STACKPARAMS?m_params[itype][jtype].lj4:params(itype,jtype).lj4);
+
+  const KK_FLOAT r = Kokkos::sqrt(rsq);
+  const KK_FLOAT grij = g_ewald_kk * r;
+  const KK_FLOAT expm2 = Kokkos::exp(-grij*grij);
+  const KK_FLOAT t = static_cast<KK_FLOAT>(1.0) /
+    (static_cast<KK_FLOAT>(1.0) + static_cast<KK_FLOAT>(EWALD_P)*grij);
+  const KK_FLOAT erfc = t * (static_cast<KK_FLOAT>(A1)+t*(static_cast<KK_FLOAT>(A2)+
+    t*(static_cast<KK_FLOAT>(A3)+t*(static_cast<KK_FLOAT>(A4)+t*static_cast<KK_FLOAT>(A5))))) * expm2;
+
+  const KK_FLOAT denc = Kokkos::sqrt(lj4 + rsq);
+  const KK_FLOAT prefactor = qqrd2e * lj1 * qtmp * q(j) / denc;
+
+  KK_FLOAT ecoul = prefactor*erfc;
+  if (factor_coul < static_cast<KK_FLOAT>(1.0))
+    ecoul -= (static_cast<KK_FLOAT>(1.0)-factor_coul)*prefactor;
+
+  return ecoul;
+}
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLJCharmmCoulLongSoftKokkos<DeviceType>::allocate()
+{
+  PairLJCharmmCoulLongSoft::allocate();
+
+  int n = atom->ntypes;
+  memory->destroy(cutsq);
+  memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
+  d_cutsq = k_cutsq.template view<DeviceType>();
+  d_cut_ljsq = typename AT::t_kkfloat_2d("pair:cut_ljsq",n+1,n+1);
+  d_cut_coulsq = typename AT::t_kkfloat_2d("pair:cut_coulsq",n+1,n+1);
+  k_params = Kokkos::DualView<params_lj_coul_soft**,Kokkos::LayoutRight,DeviceType>("PairLJCharmmCoulLongSoft::params",n+1,n+1);
+  params = k_params.template view<DeviceType>();
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLJCharmmCoulLongSoftKokkos<DeviceType>::init_style()
+{
+  PairLJCharmmCoulLongSoft::init_style();
+
+  // error if rRESPA with inner levels
+
+  if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) {
+    int respa = 0;
+    if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
+    if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
+    if (respa)
+      error->all(FLERR,"Cannot use Kokkos pair style with rRESPA inner/middle");
+  }
+
+  // adjust neighbor list request for KOKKOS
+
+  neighflag = lmp->kokkos->neighflag;
+  auto request = neighbor->find_request(this);
+  request->set_kokkos_host(std::is_same_v<DeviceType,LMPHostType> &&
+                           !std::is_same_v<DeviceType,LMPDeviceType>);
+  request->set_kokkos_device(std::is_same_v<DeviceType,LMPDeviceType>);
+  if (neighflag == FULL) request->enable_full();
+
+  // the LJ and Coulomb cutoffs are single global values, not per type pair
+
+  Kokkos::deep_copy(d_cut_ljsq,static_cast<KK_FLOAT>(cut_ljsq));
+  Kokkos::deep_copy(d_cut_coulsq,static_cast<KK_FLOAT>(cut_coulsq));
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+double PairLJCharmmCoulLongSoftKokkos<DeviceType>::init_one(int i, int j)
+{
+  double cutone = PairLJCharmmCoulLongSoft::init_one(i,j);
+  double cut_ljsqm = cut_ljsq;
+  double cut_coulsqm = cut_coulsq;
+
+  k_params.view_host()(i,j).lj1 = static_cast<KK_FLOAT>(lj1[i][j]);
+  k_params.view_host()(i,j).lj2 = static_cast<KK_FLOAT>(lj2[i][j]);
+  k_params.view_host()(i,j).lj3 = static_cast<KK_FLOAT>(lj3[i][j]);
+  k_params.view_host()(i,j).lj4 = static_cast<KK_FLOAT>(lj4[i][j]);
+  k_params.view_host()(i,j).epsilon = static_cast<KK_FLOAT>(epsilon[i][j]);
+  k_params.view_host()(i,j).cut_ljsq = static_cast<KK_FLOAT>(cut_ljsqm);
+  k_params.view_host()(i,j).cut_coulsq = static_cast<KK_FLOAT>(cut_coulsqm);
+
+  k_params.view_host()(j,i) = k_params.view_host()(i,j);
+  if (i<MAX_TYPES_STACKPARAMS+1 && j<MAX_TYPES_STACKPARAMS+1) {
+    m_params[i][j] = m_params[j][i] = k_params.view_host()(i,j);
+    m_cutsq[j][i] = m_cutsq[i][j] = static_cast<KK_FLOAT>(cutone*cutone);
+    m_cut_ljsq[j][i] = m_cut_ljsq[i][j] = static_cast<KK_FLOAT>(cut_ljsqm);
+    m_cut_coulsq[j][i] = m_cut_coulsq[i][j] = static_cast<KK_FLOAT>(cut_coulsqm);
+  }
+
+  k_cutsq.view_host()(i,j) = k_cutsq.view_host()(j,i) = cutone*cutone;
+  k_cutsq.modify_host();
+  k_params.modify_host();
+
+  return cutone;
+}
+
+
+
+namespace LAMMPS_NS {
+template class PairLJCharmmCoulLongSoftKokkos<LMPDeviceType>;
+#ifdef LMP_KOKKOS_GPU
+template class PairLJCharmmCoulLongSoftKokkos<LMPHostType>;
+#endif
+}
+
diff --git a/src/KOKKOS/pair_lj_charmm_coul_long_soft_kokkos.h b/src/KOKKOS/pair_lj_charmm_coul_long_soft_kokkos.h
new file mode 100644
index 00000000000..42d985fe0f6
--- /dev/null
+++ b/src/KOKKOS/pair_lj_charmm_coul_long_soft_kokkos.h
@@ -0,0 +1,144 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+// clang-format off
+PairStyle(lj/charmm/coul/long/soft/kk,PairLJCharmmCoulLongSoftKokkos<LMPDeviceType>);
+PairStyle(lj/charmm/coul/long/soft/kk/device,PairLJCharmmCoulLongSoftKokkos<LMPDeviceType>);
+PairStyle(lj/charmm/coul/long/soft/kk/host,PairLJCharmmCoulLongSoftKokkos<LMPHostType>);
+// clang-format on
+#else
+
+// clang-format off
+#ifndef LMP_PAIR_LJ_CHARMM_COUL_LONG_SOFT_KOKKOS_H
+#define LMP_PAIR_LJ_CHARMM_COUL_LONG_SOFT_KOKKOS_H
+
+#include "pair_kokkos.h"
+#include "pair_lj_charmm_coul_long_soft.h"
+#include "neigh_list_kokkos.h"
+
+namespace LAMMPS_NS {
+
+template<class DeviceType>
+class PairLJCharmmCoulLongSoftKokkos : public PairLJCharmmCoulLongSoft {
+ public:
+  enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF};
+  enum {COUL_FLAG=1};
+  typedef DeviceType device_type;
+  typedef ArrayTypes<DeviceType> AT;
+  PairLJCharmmCoulLongSoftKokkos(class LAMMPS *);
+  ~PairLJCharmmCoulLongSoftKokkos() override;
+
+  void compute(int, int) override;
+
+  void init_style() override;
+  double init_one(int, int) override;
+
+  // like the shared params_lj_coul, plus the epsilon the soft-core form needs
+
+  struct params_lj_coul_soft {
+// NOLINTNEXTLINE
+    KOKKOS_INLINE_FUNCTION
+    params_lj_coul_soft() {cut_ljsq=0;cut_coulsq=0;lj1=0;lj2=0;lj3=0;lj4=0;epsilon=0;};
+// NOLINTNEXTLINE
+    KOKKOS_INLINE_FUNCTION
+    params_lj_coul_soft(int /*i*/) {cut_ljsq=0;cut_coulsq=0;lj1=0;lj2=0;lj3=0;lj4=0;epsilon=0;};
+    KK_FLOAT cut_ljsq,cut_coulsq,lj1,lj2,lj3,lj4,epsilon;
+  };
+
+ protected:
+  template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  KK_FLOAT compute_fpair(const KK_FLOAT& rsq, const int& i, const int&j,
+                        const int& itype, const int& jtype) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  KK_FLOAT compute_fcoul(const KK_FLOAT& rsq, const int& i, const int&j,
+                        const int& itype, const int& jtype, const KK_FLOAT& factor_coul, const KK_FLOAT& qtmp) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  KK_FLOAT compute_evdwl(const KK_FLOAT& rsq, const int& i, const int&j,
+                        const int& itype, const int& jtype) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  KK_FLOAT compute_ecoul(const KK_FLOAT& rsq, const int& i, const int&j,
+                        const int& itype, const int& jtype, const KK_FLOAT& factor_coul, const KK_FLOAT& qtmp) const;
+
+  Kokkos::DualView<params_lj_coul_soft**,Kokkos::LayoutRight,DeviceType> k_params;
+  typename Kokkos::DualView<params_lj_coul_soft**,
+    Kokkos::LayoutRight,DeviceType>::t_dev_const_um params;
+  // hardwired to space for 12 atom types
+  params_lj_coul_soft m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+
+  KK_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  KK_FLOAT m_cut_ljsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  KK_FLOAT m_cut_coulsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  typename AT::t_kkfloat_1d_3_lr_randomread x;
+  typename AT::t_kkfloat_1d_3_lr c_x;
+  typename AT::t_kkacc_1d_3 f;
+  typename AT::t_int_1d_randomread type;
+  typename AT::t_kkfloat_1d_randomread q;
+
+  DAT::ttransform_kkacc_1d k_eatom;
+  DAT::ttransform_kkacc_1d_6 k_vatom;
+  typename AT::t_kkacc_1d d_eatom;
+  typename AT::t_kkacc_1d_6 d_vatom;
+
+  int newton_pair;
+
+  DAT::ttransform_kkfloat_2d k_cutsq;
+  typename AT::t_kkfloat_2d d_cutsq;
+  typename AT::t_kkfloat_2d d_cut_ljsq;
+  typename AT::t_kkfloat_2d d_cut_coulsq;
+
+
+  int neighflag;
+  int nlocal,nall,eflag,vflag;
+
+  KK_FLOAT special_coul[4];
+  KK_FLOAT special_lj[4];
+  KK_FLOAT qqrd2e;
+  KK_FLOAT g_ewald_kk;
+  KK_FLOAT cut_ljsq_kk, cut_lj_innersq_kk, denom_lj_inv_kk;
+
+  void allocate() override;
+  friend struct PairComputeFunctor<PairLJCharmmCoulLongSoftKokkos,FULL,true,0>;
+  friend struct PairComputeFunctor<PairLJCharmmCoulLongSoftKokkos,FULL,true,1>;
+  friend struct PairComputeFunctor<PairLJCharmmCoulLongSoftKokkos,HALF,true>;
+  friend struct PairComputeFunctor<PairLJCharmmCoulLongSoftKokkos,HALFTHREAD,true>;
+  friend struct PairComputeFunctor<PairLJCharmmCoulLongSoftKokkos,FULL,false,0>;
+  friend struct PairComputeFunctor<PairLJCharmmCoulLongSoftKokkos,FULL,false,1>;
+  friend struct PairComputeFunctor<PairLJCharmmCoulLongSoftKokkos,HALF,false>;
+  friend struct PairComputeFunctor<PairLJCharmmCoulLongSoftKokkos,HALFTHREAD,false>;
+  friend EV_FLOAT pair_compute_neighlist<PairLJCharmmCoulLongSoftKokkos,FULL,0>(PairLJCharmmCoulLongSoftKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairLJCharmmCoulLongSoftKokkos,FULL,1>(PairLJCharmmCoulLongSoftKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairLJCharmmCoulLongSoftKokkos,HALF>(PairLJCharmmCoulLongSoftKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairLJCharmmCoulLongSoftKokkos,HALFTHREAD>(PairLJCharmmCoulLongSoftKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute<PairLJCharmmCoulLongSoftKokkos,void>(PairLJCharmmCoulLongSoftKokkos*,
+                                                            NeighListKokkos<DeviceType>*);
+  friend void pair_virial_fdotr_compute<PairLJCharmmCoulLongSoftKokkos>(PairLJCharmmCoulLongSoftKokkos*);
+
+};
+
+}
+
+#endif
+#endif
+
diff --git a/src/KOKKOS/pair_lj_charmmfsw_coul_charmmfsh_kokkos.cpp b/src/KOKKOS/pair_lj_charmmfsw_coul_charmmfsh_kokkos.cpp
new file mode 100644
index 00000000000..c6b020cbe9e
--- /dev/null
+++ b/src/KOKKOS/pair_lj_charmmfsw_coul_charmmfsh_kokkos.cpp
@@ -0,0 +1,364 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Mitch Murphy (alphataubio@gmail.com)
+
+   Based on serial kspace lj-fsw sections (force-switched) provided by
+   Robert Meissner and Lucio Colombi Ciacchi of Bremen University, Germany,
+   with additional assistance from Robert A. Latour, Clemson University
+
+ ------------------------------------------------------------------------- */
+
+#include "pair_lj_charmmfsw_coul_charmmfsh_kokkos.h"
+
+#include "atom_kokkos.h"
+#include "atom_masks.h"
+#include "error.h"
+#include "ewald_const.h"
+#include "force.h"
+#include "kokkos.h"
+#include "memory_kokkos.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "neighbor.h"
+#include "respa.h"
+#include "update.h"
+
+#include <cmath>
+#include <cstring>
+
+using namespace LAMMPS_NS;
+using namespace EwaldConst;
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairLJCharmmfswCoulCharmmfshKokkos<DeviceType>::PairLJCharmmfswCoulCharmmfshKokkos(LAMMPS *lmp):PairLJCharmmfswCoulCharmmfsh(lmp)
+{
+  respa_enable = 0;
+
+  kokkosable = 1;
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = X_MASK | F_MASK | TYPE_MASK | Q_MASK | ENERGY_MASK | VIRIAL_MASK;
+  datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairLJCharmmfswCoulCharmmfshKokkos<DeviceType>::~PairLJCharmmfswCoulCharmmfshKokkos()
+{
+  if (copymode) return;
+
+  if (allocated) {
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->destroy_kokkos(k_cutsq,cutsq);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLJCharmmfswCoulCharmmfshKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
+{
+  eflag = eflag_in;
+  vflag = vflag_in;
+
+  if (neighflag == FULL) no_virial_fdotr_compute = 1;
+
+  ev_init(eflag,vflag,0);
+
+  // reallocate per-atom arrays if necessary
+
+  if (eflag_atom) {
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+    d_eatom = k_eatom.view<DeviceType>();
+  }
+  if (vflag_atom) {
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,"pair:vatom");
+    d_vatom = k_vatom.view<DeviceType>();
+  }
+
+  atomKK->sync(execution_space,datamask_read);
+  k_cutsq.template sync<DeviceType>();
+  k_params.template sync<DeviceType>();
+  if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
+  else atomKK->modified(execution_space,F_MASK);
+
+  x = atomKK->k_x.view<DeviceType>();
+  c_x = atomKK->k_x.view<DeviceType>();
+  f = atomKK->k_f.view<DeviceType>();
+  q = atomKK->k_q.view<DeviceType>();
+  type = atomKK->k_type.view<DeviceType>();
+  nlocal = atom->nlocal;
+  nall = atom->nlocal + atom->nghost;
+  special_lj[0] = static_cast<KK_FLOAT>(force->special_lj[0]);
+  special_lj[1] = static_cast<KK_FLOAT>(force->special_lj[1]);
+  special_lj[2] = static_cast<KK_FLOAT>(force->special_lj[2]);
+  special_lj[3] = static_cast<KK_FLOAT>(force->special_lj[3]);
+  special_coul[0] = static_cast<KK_FLOAT>(force->special_coul[0]);
+  special_coul[1] = static_cast<KK_FLOAT>(force->special_coul[1]);
+  special_coul[2] = static_cast<KK_FLOAT>(force->special_coul[2]);
+  special_coul[3] = static_cast<KK_FLOAT>(force->special_coul[3]);
+  qqrd2e = static_cast<KK_FLOAT>(force->qqrd2e);
+  newton_pair = force->newton_pair;
+
+  // loop over neighbors of my atoms
+
+  copymode = 1;
+
+  EV_FLOAT ev;
+  ev = pair_compute<PairLJCharmmfswCoulCharmmfshKokkos<DeviceType>,CoulLongTable<0> >
+      (this,(NeighListKokkos<DeviceType>*)list);
+
+
+  if (eflag) {
+    eng_vdwl += static_cast<double>(ev.evdwl);
+    eng_coul += static_cast<double>(ev.ecoul);
+  }
+  if (vflag_global) {
+    virial[0] += static_cast<double>(ev.v[0]);
+    virial[1] += static_cast<double>(ev.v[1]);
+    virial[2] += static_cast<double>(ev.v[2]);
+    virial[3] += static_cast<double>(ev.v[3]);
+    virial[4] += static_cast<double>(ev.v[4]);
+    virial[5] += static_cast<double>(ev.v[5]);
+  }
+
+  if (eflag_atom) {
+    k_eatom.template modify<DeviceType>();
+    k_eatom.sync_host();
+  }
+
+  if (vflag_atom) {
+    k_vatom.template modify<DeviceType>();
+    k_vatom.sync_host();
+  }
+
+  if (vflag_fdotr) pair_virial_fdotr_compute(this);
+
+  copymode = 0;
+}
+
+/* ----------------------------------------------------------------------
+   compute LJ CHARMM pair force between atoms i and j
+   ---------------------------------------------------------------------- */
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+KK_FLOAT PairLJCharmmfswCoulCharmmfshKokkos<DeviceType>::
+compute_fpair(const KK_FLOAT& rsq, const int& /*i*/, const int& /*j*/,
+              const int& itype, const int& jtype) const {
+  const KK_FLOAT cut_lj_innersq_kk = static_cast<KK_FLOAT>(cut_lj_innersq);
+  const KK_FLOAT cut_ljsq_kk = static_cast<KK_FLOAT>(cut_ljsq);
+  const KK_FLOAT denom_lj_kk = static_cast<KK_FLOAT>(denom_lj);
+  const KK_FLOAT r2inv = static_cast<KK_FLOAT>(1.0)/rsq;
+  const KK_FLOAT r6inv = r2inv*r2inv*r2inv;
+  KK_FLOAT forcelj, switch1;
+
+  forcelj = r6inv *
+    ((STACKPARAMS?m_params[itype][jtype].lj1:params(itype,jtype).lj1)*r6inv -
+     (STACKPARAMS?m_params[itype][jtype].lj2:params(itype,jtype).lj2));
+
+  if (rsq > cut_lj_innersq_kk) {
+    switch1 = (cut_ljsq_kk-rsq) * (cut_ljsq_kk-rsq) *
+              (cut_ljsq_kk + static_cast<KK_FLOAT>(2.0)*rsq - static_cast<KK_FLOAT>(3.0)*cut_lj_innersq_kk) / denom_lj_kk;
+    forcelj = forcelj*switch1;
+  }
+
+  return forcelj*r2inv;
+}
+
+/* ----------------------------------------------------------------------
+   compute LJ CHARMM pair potential energy between atoms i and j
+   ---------------------------------------------------------------------- */
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+KK_FLOAT PairLJCharmmfswCoulCharmmfshKokkos<DeviceType>::
+compute_evdwl(const KK_FLOAT& rsq, const int& /*i*/, const int& /*j*/,
+              const int& itype, const int& jtype) const {
+  const KK_FLOAT cut_lj_innersq_kk = static_cast<KK_FLOAT>(cut_lj_innersq);
+  const KK_FLOAT cut_lj6_kk = static_cast<KK_FLOAT>(cut_lj6);
+  const KK_FLOAT cut_lj6inv_kk = static_cast<KK_FLOAT>(cut_lj6inv);
+  const KK_FLOAT cut_lj3_kk = static_cast<KK_FLOAT>(cut_lj3);
+  const KK_FLOAT cut_lj3inv_kk = static_cast<KK_FLOAT>(cut_lj3inv);
+  const KK_FLOAT cut_lj_inner6inv_kk = static_cast<KK_FLOAT>(cut_lj_inner6inv);
+  const KK_FLOAT cut_lj_inner3inv_kk = static_cast<KK_FLOAT>(cut_lj_inner3inv);
+  const KK_FLOAT denom_lj12_kk = static_cast<KK_FLOAT>(denom_lj12);
+  const KK_FLOAT denom_lj6_kk = static_cast<KK_FLOAT>(denom_lj6);
+  const KK_FLOAT r2inv = static_cast<KK_FLOAT>(1.0)/rsq;
+  const KK_FLOAT r6inv = r2inv*r2inv*r2inv;
+  const KK_FLOAT r = Kokkos::sqrt(rsq);
+  const KK_FLOAT rinv = static_cast<KK_FLOAT>(1.0)/r;
+  const KK_FLOAT r3inv = rinv*rinv*rinv;
+  KK_FLOAT englj, englj12, englj6;
+
+  if (rsq > cut_lj_innersq_kk) {
+    englj12 = (STACKPARAMS?m_params[itype][jtype].lj3:params(itype,jtype).lj3)*cut_lj6_kk*
+      denom_lj12_kk * (r6inv - cut_lj6inv_kk)*(r6inv - cut_lj6inv_kk);
+    englj6 = -(STACKPARAMS?m_params[itype][jtype].lj4:params(itype,jtype).lj4)*
+      cut_lj3_kk*denom_lj6_kk * (r3inv - cut_lj3inv_kk)*(r3inv - cut_lj3inv_kk);
+    englj = englj12 + englj6;
+  } else {
+    englj12 = r6inv*(STACKPARAMS?m_params[itype][jtype].lj3:params(itype,jtype).lj3)*r6inv -
+    (STACKPARAMS?m_params[itype][jtype].lj3:params(itype,jtype).lj3)*cut_lj_inner6inv_kk*cut_lj6inv_kk;
+    englj6 = -(STACKPARAMS?m_params[itype][jtype].lj4:params(itype,jtype).lj4)*r6inv +
+      (STACKPARAMS?m_params[itype][jtype].lj4:params(itype,jtype).lj4)*
+      cut_lj_inner3inv_kk*cut_lj3inv_kk;
+    englj = englj12 + englj6;
+  }
+  return englj;
+}
+
+/* ----------------------------------------------------------------------
+   compute coulomb pair force between atoms i and j
+   ---------------------------------------------------------------------- */
+template<class DeviceType>
+template<bool STACKPARAMS,  class Specialisation>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+KK_FLOAT PairLJCharmmfswCoulCharmmfshKokkos<DeviceType>::
+compute_fcoul(const KK_FLOAT& rsq, const int& /*i*/, const int&j,
+              const int& /*itype*/, const int& /*jtype*/,
+              const KK_FLOAT& factor_coul, const KK_FLOAT& qtmp) const {
+  const KK_FLOAT cut_coulinv_kk = static_cast<KK_FLOAT>(cut_coulinv);
+  const KK_FLOAT r2inv = static_cast<KK_FLOAT>(1.0)/rsq;
+  const KK_FLOAT r = Kokkos::sqrt(rsq);
+
+  const KK_FLOAT forcecoul = qqrd2e * qtmp*q(j) *
+    (Kokkos::sqrt(r2inv) - r*cut_coulinv_kk*cut_coulinv_kk);
+
+  return factor_coul*forcecoul*r2inv;
+}
+
+/* ----------------------------------------------------------------------
+   compute coulomb pair potential energy between atoms i and j
+   ---------------------------------------------------------------------- */
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+KK_FLOAT PairLJCharmmfswCoulCharmmfshKokkos<DeviceType>::
+compute_ecoul(const KK_FLOAT& rsq, const int& /*i*/, const int&j,
+              const int& /*itype*/, const int& /*jtype*/, const KK_FLOAT& factor_coul, const KK_FLOAT& qtmp) const {
+  const KK_FLOAT cut_coulinv_kk = static_cast<KK_FLOAT>(cut_coulinv);
+  const KK_FLOAT r2inv = static_cast<KK_FLOAT>(1.0)/rsq;
+  const KK_FLOAT r = Kokkos::sqrt(rsq);
+
+  return factor_coul * qqrd2e * qtmp*q(j) *
+    (Kokkos::sqrt(r2inv) + cut_coulinv_kk*cut_coulinv_kk*r -
+     static_cast<KK_FLOAT>(2.0)*cut_coulinv_kk);
+}
+
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLJCharmmfswCoulCharmmfshKokkos<DeviceType>::allocate()
+{
+  PairLJCharmmfswCoulCharmmfsh::allocate();
+
+  int n = atom->ntypes;
+
+  memory->destroy(cutsq);
+  memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
+  d_cutsq = k_cutsq.template view<DeviceType>();
+
+  d_cut_ljsq = typename AT::t_kkfloat_2d("pair:cut_ljsq",n+1,n+1);
+
+  d_cut_coulsq = typename AT::t_kkfloat_2d("pair:cut_coulsq",n+1,n+1);
+
+  k_params = Kokkos::DualView<params_lj_coul**,Kokkos::LayoutRight,DeviceType>("PairLJCharmmfswCoulCharmmfsh::params",n+1,n+1);
+  params = k_params.template view<DeviceType>();
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLJCharmmfswCoulCharmmfshKokkos<DeviceType>::init_style()
+{
+  PairLJCharmmfswCoulCharmmfsh::init_style();
+
+  Kokkos::deep_copy(d_cut_ljsq,static_cast<KK_FLOAT>(cut_ljsq));
+  Kokkos::deep_copy(d_cut_coulsq,static_cast<KK_FLOAT>(cut_coulsq));
+
+  // error if rRESPA with inner levels
+
+  if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) {
+    int respa = 0;
+    if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
+    if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
+    if (respa)
+      error->all(FLERR,"Cannot use Kokkos pair style with rRESPA inner/middle");
+  }
+
+  // adjust neighbor list request for KOKKOS
+
+  neighflag = lmp->kokkos->neighflag;
+  auto request = neighbor->find_request(this);
+  request->set_kokkos_host(std::is_same_v<DeviceType,LMPHostType> &&
+                           !std::is_same_v<DeviceType,LMPDeviceType>);
+  request->set_kokkos_device(std::is_same_v<DeviceType,LMPDeviceType>);
+  if (neighflag == FULL) request->enable_full();
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+double PairLJCharmmfswCoulCharmmfshKokkos<DeviceType>::init_one(int i, int j)
+{
+  double cutone = PairLJCharmmfswCoulCharmmfsh::init_one(i,j);
+
+  k_params.view_host()(i,j).lj1 = static_cast<KK_FLOAT>(lj1[i][j]);
+  k_params.view_host()(i,j).lj2 = static_cast<KK_FLOAT>(lj2[i][j]);
+  k_params.view_host()(i,j).lj3 = static_cast<KK_FLOAT>(lj3[i][j]);
+  k_params.view_host()(i,j).lj4 = static_cast<KK_FLOAT>(lj4[i][j]);
+  k_params.view_host()(i,j).cut_ljsq = static_cast<KK_FLOAT>(cut_ljsq);
+  k_params.view_host()(i,j).cut_coulsq = static_cast<KK_FLOAT>(cut_coulsq);
+
+  k_params.view_host()(j,i) = k_params.view_host()(i,j);
+  if (i<MAX_TYPES_STACKPARAMS+1 && j<MAX_TYPES_STACKPARAMS+1) {
+    m_params[i][j] = m_params[j][i] = k_params.view_host()(i,j);
+    m_cutsq[j][i] = m_cutsq[i][j] = static_cast<KK_FLOAT>(cutone*cutone);
+    m_cut_ljsq[j][i] = m_cut_ljsq[i][j] = static_cast<KK_FLOAT>(cut_ljsq);
+    m_cut_coulsq[j][i] = m_cut_coulsq[i][j] = static_cast<KK_FLOAT>(cut_coulsq);
+  }
+
+  k_cutsq.view_host()(i,j) = k_cutsq.view_host()(j,i) = cutone*cutone;
+  k_cutsq.modify_host();
+  k_params.modify_host();
+
+  return cutone;
+}
+
+namespace LAMMPS_NS {
+template class PairLJCharmmfswCoulCharmmfshKokkos<LMPDeviceType>;
+#ifdef LMP_KOKKOS_GPU
+template class PairLJCharmmfswCoulCharmmfshKokkos<LMPHostType>;
+#endif
+}
diff --git a/src/KOKKOS/pair_lj_charmmfsw_coul_charmmfsh_kokkos.h b/src/KOKKOS/pair_lj_charmmfsw_coul_charmmfsh_kokkos.h
new file mode 100644
index 00000000000..5833b090bda
--- /dev/null
+++ b/src/KOKKOS/pair_lj_charmmfsw_coul_charmmfsh_kokkos.h
@@ -0,0 +1,126 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+// clang-format off
+PairStyle(lj/charmmfsw/coul/charmmfsh/kk,PairLJCharmmfswCoulCharmmfshKokkos<LMPDeviceType>);
+PairStyle(lj/charmmfsw/coul/charmmfsh/kk/device,PairLJCharmmfswCoulCharmmfshKokkos<LMPDeviceType>);
+PairStyle(lj/charmmfsw/coul/charmmfsh/kk/host,PairLJCharmmfswCoulCharmmfshKokkos<LMPHostType>);
+// clang-format on
+#else
+
+// clang-format off
+#ifndef LMP_PAIR_LJ_CHARMMFSW_COUL_CHARMMFSH_KOKKOS_H
+#define LMP_PAIR_LJ_CHARMMFSW_COUL_CHARMMFSH_KOKKOS_H
+
+#include "pair_kokkos.h"
+#include "pair_lj_charmmfsw_coul_charmmfsh.h"
+#include "neigh_list_kokkos.h"
+
+namespace LAMMPS_NS {
+
+template<class DeviceType>
+class PairLJCharmmfswCoulCharmmfshKokkos : public PairLJCharmmfswCoulCharmmfsh {
+ public:
+  enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF};
+  enum {COUL_FLAG=1};
+  typedef DeviceType device_type;
+  typedef ArrayTypes<DeviceType> AT;
+  PairLJCharmmfswCoulCharmmfshKokkos(class LAMMPS *);
+  ~PairLJCharmmfswCoulCharmmfshKokkos() override;
+
+  void compute(int, int) override;
+
+  void init_style() override;
+  double init_one(int, int) override;
+
+ protected:
+  template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  KK_FLOAT compute_fpair(const KK_FLOAT& rsq, const int& i, const int& j, const int& itype, const int& jtype) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  KK_FLOAT compute_evdwl(const KK_FLOAT& rsq, const int& i, const int& j, const int& itype, const int& jtype) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  KK_FLOAT compute_fcoul(const KK_FLOAT& rsq, const int& i, const int& j, const int& itype,
+                        const int& jtype, const KK_FLOAT& factor_coul, const KK_FLOAT& qtmp) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  KK_FLOAT compute_ecoul(const KK_FLOAT& rsq, const int& i, const int& j, const int& itype,
+                        const int& jtype, const KK_FLOAT& factor_coul, const KK_FLOAT& qtmp) const;
+
+  Kokkos::DualView<params_lj_coul**,Kokkos::LayoutRight,DeviceType> k_params;
+  typename Kokkos::DualView<params_lj_coul**,Kokkos::LayoutRight,DeviceType>::t_dev_const_um params;
+  params_lj_coul m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];  // hardwired to space for 12 atom types
+  KK_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  KK_FLOAT m_cut_ljsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  KK_FLOAT m_cut_coulsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  typename AT::t_kkfloat_1d_3_lr_randomread x;
+  typename AT::t_kkfloat_1d_3_lr c_x;
+  typename AT::t_kkacc_1d_3 f;
+  typename AT::t_int_1d_randomread type;
+  typename AT::t_kkfloat_1d_randomread q;
+
+  DAT::ttransform_kkacc_1d k_eatom;
+  DAT::ttransform_kkacc_1d_6 k_vatom;
+  typename AT::t_kkacc_1d d_eatom;
+  typename AT::t_kkacc_1d_6 d_vatom;
+
+  int newton_pair;
+
+  DAT::ttransform_kkfloat_2d k_cutsq;
+  typename AT::t_kkfloat_2d d_cutsq;
+  typename AT::t_kkfloat_2d d_cut_ljsq;
+  typename AT::t_kkfloat_2d d_cut_coulsq;
+
+
+  int neighflag;
+  int nlocal,nall,eflag,vflag;
+
+  KK_FLOAT special_lj[4];
+  KK_FLOAT special_coul[4];
+  KK_FLOAT qqrd2e;
+
+  void allocate() override;
+
+  friend struct PairComputeFunctor<PairLJCharmmfswCoulCharmmfshKokkos,FULL,true,0,CoulLongTable<0>>;
+  friend struct PairComputeFunctor<PairLJCharmmfswCoulCharmmfshKokkos,FULL,true,1,CoulLongTable<0>>;
+  friend struct PairComputeFunctor<PairLJCharmmfswCoulCharmmfshKokkos,HALF,true,0,CoulLongTable<0>>;
+  friend struct PairComputeFunctor<PairLJCharmmfswCoulCharmmfshKokkos,HALFTHREAD,true,0,CoulLongTable<0>>;
+  friend struct PairComputeFunctor<PairLJCharmmfswCoulCharmmfshKokkos,FULL,false,0,CoulLongTable<0>>;
+  friend struct PairComputeFunctor<PairLJCharmmfswCoulCharmmfshKokkos,FULL,false,1,CoulLongTable<0>>;
+  friend struct PairComputeFunctor<PairLJCharmmfswCoulCharmmfshKokkos,HALF,false,0,CoulLongTable<0>>;
+  friend struct PairComputeFunctor<PairLJCharmmfswCoulCharmmfshKokkos,HALFTHREAD,false,0,CoulLongTable<0>>;
+  friend EV_FLOAT pair_compute_neighlist<PairLJCharmmfswCoulCharmmfshKokkos,FULL,0,CoulLongTable<0>>(PairLJCharmmfswCoulCharmmfshKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairLJCharmmfswCoulCharmmfshKokkos,FULL,1,CoulLongTable<0>>(PairLJCharmmfswCoulCharmmfshKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairLJCharmmfswCoulCharmmfshKokkos,HALF,0,CoulLongTable<0>>(PairLJCharmmfswCoulCharmmfshKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairLJCharmmfswCoulCharmmfshKokkos,HALFTHREAD,0,CoulLongTable<0>>(PairLJCharmmfswCoulCharmmfshKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute<PairLJCharmmfswCoulCharmmfshKokkos,CoulLongTable<0>>(PairLJCharmmfswCoulCharmmfshKokkos*,
+                                                            NeighListKokkos<DeviceType>*);
+  friend void pair_virial_fdotr_compute<PairLJCharmmfswCoulCharmmfshKokkos>(PairLJCharmmfswCoulCharmmfshKokkos*);
+
+};
+
+}
+
+#endif
+#endif
+
diff --git a/src/KOKKOS/pair_lj_class2_coul_long_cs_kokkos.cpp b/src/KOKKOS/pair_lj_class2_coul_long_cs_kokkos.cpp
new file mode 100644
index 00000000000..08925d0553c
--- /dev/null
+++ b/src/KOKKOS/pair_lj_class2_coul_long_cs_kokkos.cpp
@@ -0,0 +1,553 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "pair_lj_class2_coul_long_cs_kokkos.h"
+
+#include "atom_kokkos.h"
+#include "atom_masks.h"
+#include "error.h"
+#include "ewald_const.h"
+#include "force.h"
+#include "kokkos.h"
+#include "memory_kokkos.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "neighbor.h"
+#include "respa.h"
+#include "update.h"
+
+#include <cmath>
+#include <cstring>
+
+using namespace LAMMPS_NS;
+
+// the core/shell Ewald correction uses a longer erfc series than the A1..A5
+// form of the parent style, and a minimal separation so that r = 0
+// core/shell pairs stay finite until the special-bond factor removes them;
+// both are taken verbatim from the CPU style
+
+// the B series goes with its own EWALD_P, not the value EwaldConst pairs
+// with A1..A5
+
+static constexpr double EWALD_P_CS = 9.95473818e-1;
+
+static constexpr double B0 = -0.1335096380159268;
+static constexpr double B1 = -2.57839507e-1;
+static constexpr double B2 = -1.37203639e-1;
+static constexpr double B3 = -8.88822059e-3;
+static constexpr double B4 = -5.80844129e-3;
+static constexpr double B5 =  1.14652755e-1;
+
+static constexpr double EPSILON = 1.0e-20;
+static constexpr double EPS_EWALD = 1.0e-6;
+static constexpr double EPS_EWALD_SQR = 1.0e-12;
+using namespace EwaldConst;
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairLJClass2CoulLongCSKokkos<DeviceType>::PairLJClass2CoulLongCSKokkos(LAMMPS *lmp):PairLJClass2CoulLongCS(lmp)
+{
+  respa_enable = 0;
+
+  kokkosable = 1;
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = X_MASK | F_MASK | TYPE_MASK | Q_MASK | ENERGY_MASK | VIRIAL_MASK;
+  datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairLJClass2CoulLongCSKokkos<DeviceType>::~PairLJClass2CoulLongCSKokkos()
+{
+  if (copymode) return;
+
+  if (allocated) {
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->destroy_kokkos(k_cutsq,cutsq);
+    memoryKK->destroy_kokkos(k_cut_ljsq,cut_ljsq);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLJClass2CoulLongCSKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
+{
+  eflag = eflag_in;
+  vflag = vflag_in;
+
+  if (neighflag == FULL) no_virial_fdotr_compute = 1;
+
+  ev_init(eflag,vflag,0);
+
+  // reallocate per-atom arrays if necessary
+
+  if (eflag_atom) {
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+    d_eatom = k_eatom.view<DeviceType>();
+  }
+  if (vflag_atom) {
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,"pair:vatom");
+    d_vatom = k_vatom.view<DeviceType>();
+  }
+
+  atomKK->sync(execution_space,datamask_read);
+  k_cutsq.template sync<DeviceType>();
+  k_cut_ljsq.template sync<DeviceType>();
+  k_params.template sync<DeviceType>();
+  if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
+  else atomKK->modified(execution_space,F_MASK);
+
+  x = atomKK->k_x.view<DeviceType>();
+  c_x = atomKK->k_x.view<DeviceType>();
+  f = atomKK->k_f.view<DeviceType>();
+  q = atomKK->k_q.view<DeviceType>();
+  type = atomKK->k_type.view<DeviceType>();
+  nlocal = atom->nlocal;
+  nall = atom->nlocal + atom->nghost;
+  special_lj[0] = static_cast<KK_FLOAT>(force->special_lj[0]);
+  special_lj[1] = static_cast<KK_FLOAT>(force->special_lj[1]);
+  special_lj[2] = static_cast<KK_FLOAT>(force->special_lj[2]);
+  special_lj[3] = static_cast<KK_FLOAT>(force->special_lj[3]);
+  special_coul[0] = static_cast<KK_FLOAT>(force->special_coul[0]);
+  special_coul[1] = static_cast<KK_FLOAT>(force->special_coul[1]);
+  special_coul[2] = static_cast<KK_FLOAT>(force->special_coul[2]);
+  special_coul[3] = static_cast<KK_FLOAT>(force->special_coul[3]);
+  qqrd2e = static_cast<KK_FLOAT>(force->qqrd2e);
+  newton_pair = force->newton_pair;
+
+  // loop over neighbors of my atoms
+
+  copymode = 1;
+
+  EV_FLOAT ev;
+  if (ncoultablebits)
+    ev = pair_compute<PairLJClass2CoulLongCSKokkos<DeviceType>,CoulLongTable<1> >
+      (this,(NeighListKokkos<DeviceType>*)list);
+  else
+    ev = pair_compute<PairLJClass2CoulLongCSKokkos<DeviceType>,CoulLongTable<0> >
+      (this,(NeighListKokkos<DeviceType>*)list);
+
+
+  if (eflag) {
+    eng_vdwl += static_cast<double>(ev.evdwl);
+    eng_coul += static_cast<double>(ev.ecoul);
+  }
+  if (vflag_global) {
+    virial[0] += static_cast<double>(ev.v[0]);
+    virial[1] += static_cast<double>(ev.v[1]);
+    virial[2] += static_cast<double>(ev.v[2]);
+    virial[3] += static_cast<double>(ev.v[3]);
+    virial[4] += static_cast<double>(ev.v[4]);
+    virial[5] += static_cast<double>(ev.v[5]);
+  }
+
+  if (eflag_atom) {
+    k_eatom.template modify<DeviceType>();
+    k_eatom.sync_host();
+  }
+
+  if (vflag_atom) {
+    k_vatom.template modify<DeviceType>();
+    k_vatom.sync_host();
+  }
+
+  if (vflag_fdotr) pair_virial_fdotr_compute(this);
+
+  copymode = 0;
+}
+
+/* ----------------------------------------------------------------------
+   compute LJ 12-6 pair force between atoms i and j
+   ---------------------------------------------------------------------- */
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+KK_FLOAT PairLJClass2CoulLongCSKokkos<DeviceType>::
+compute_fpair(const KK_FLOAT &rsq_in, const int &, const int &,
+              const int &itype, const int &jtype) const {
+  // r = 0 must stay finite here, exactly as in the CPU style, which adds
+  // EPSILON to rsq before evaluating either term of the pair
+
+  const KK_FLOAT rsq = rsq_in + static_cast<KK_FLOAT>(EPSILON);
+
+  const KK_FLOAT r2inv = static_cast<KK_FLOAT>(1.0)/rsq;
+  const KK_FLOAT rinv = Kokkos::sqrt(r2inv);
+  const KK_FLOAT r3inv = r2inv*rinv;
+  const KK_FLOAT r6inv = r3inv*r3inv;
+
+  const KK_FLOAT forcelj = r6inv *
+    ((STACKPARAMS?m_params[itype][jtype].lj1:params(itype,jtype).lj1)*r3inv -
+     (STACKPARAMS?m_params[itype][jtype].lj2:params(itype,jtype).lj2));
+
+  return forcelj*r2inv;
+}
+
+/* ----------------------------------------------------------------------
+   compute coulomb pair force between atoms i and j
+   ---------------------------------------------------------------------- */
+template<class DeviceType>
+template<bool STACKPARAMS,  class Specialisation>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+KK_FLOAT PairLJClass2CoulLongCSKokkos<DeviceType>::
+compute_fcoul(const KK_FLOAT &rsq, const int &/*i*/, const int &j,
+              const int &/*itype*/, const int &/*jtype*/,
+              const KK_FLOAT &factor_coul, const KK_FLOAT &qtmp) const {
+  const KK_FLOAT g_ewald_kk = static_cast<KK_FLOAT>(g_ewald);
+  const KK_FLOAT tabinnersq_kk = static_cast<KK_FLOAT>(tabinnersq);
+
+  // r = 0 must stay finite here; the special-bond factor removes the pair
+
+  const KK_FLOAT rsq_cs = rsq + static_cast<KK_FLOAT>(EPSILON);
+
+  if (Specialisation::DoTable && rsq_cs > tabinnersq_kk) {
+    union_int_float_t rsq_lookup;
+    rsq_lookup.f = rsq_cs;
+    const int itable = (rsq_lookup.i & ncoulmask) >> ncoulshiftbits;
+    const KK_FLOAT fraction = ((KK_FLOAT)rsq_lookup.f - d_rtable[itable]) * d_drtable[itable];
+    const KK_FLOAT table = d_ftable[itable] + fraction*d_dftable[itable];
+    KK_FLOAT forcecoul = qtmp*q[j] * table;
+    if (factor_coul < static_cast<KK_FLOAT>(1.0)) {
+      const KK_FLOAT ctable = d_ctable[itable] + fraction*d_dctable[itable];
+      const KK_FLOAT prefactor = qtmp*q[j] * ctable;
+      forcecoul -= (static_cast<KK_FLOAT>(1.0)-factor_coul)*prefactor;
+    }
+    return forcecoul/rsq_cs;
+  } else {
+    const KK_FLOAT r = Kokkos::sqrt(rsq_cs);
+
+    if (factor_coul < static_cast<KK_FLOAT>(1.0)) {
+
+      // a bonded core/shell pair needs the minimal separation EPS_EWALD added
+      // to both the prefactor and the Ewald argument to keep the approximation
+      // valid, and the 1/r^2 scaling adjusted to match
+
+      const KK_FLOAT reps = r + static_cast<KK_FLOAT>(EPS_EWALD);
+      const KK_FLOAT grij = g_ewald_kk * reps;
+      const KK_FLOAT expm2 = Kokkos::exp(-grij*grij);
+      const KK_FLOAT t = static_cast<KK_FLOAT>(1.0) /
+        (static_cast<KK_FLOAT>(1.0) + static_cast<KK_FLOAT>(EWALD_P_CS)*grij);
+      const KK_FLOAT u = static_cast<KK_FLOAT>(1.0) - t;
+      const KK_FLOAT erfc = t * (static_cast<KK_FLOAT>(1.0)+u*(static_cast<KK_FLOAT>(B0)+
+        u*(static_cast<KK_FLOAT>(B1)+u*(static_cast<KK_FLOAT>(B2)+u*(static_cast<KK_FLOAT>(B3)+
+        u*(static_cast<KK_FLOAT>(B4)+u*static_cast<KK_FLOAT>(B5))))))) * expm2;
+      const KK_FLOAT prefactor = qqrd2e * qtmp*q[j] / reps;
+      const KK_FLOAT forcecoul = prefactor * (erfc + static_cast<KK_FLOAT>(EWALD_F)*grij*expm2 -
+                                              (static_cast<KK_FLOAT>(1.0)-factor_coul));
+      return forcecoul / (rsq_cs + static_cast<KK_FLOAT>(EPS_EWALD_SQR));
+
+    } else {
+
+      const KK_FLOAT grij = g_ewald_kk * r;
+      const KK_FLOAT expm2 = Kokkos::exp(-grij*grij);
+      const KK_FLOAT t = static_cast<KK_FLOAT>(1.0) /
+        (static_cast<KK_FLOAT>(1.0) + static_cast<KK_FLOAT>(EWALD_P_CS)*grij);
+      const KK_FLOAT u = static_cast<KK_FLOAT>(1.0) - t;
+      const KK_FLOAT erfc = t * (static_cast<KK_FLOAT>(1.0)+u*(static_cast<KK_FLOAT>(B0)+
+        u*(static_cast<KK_FLOAT>(B1)+u*(static_cast<KK_FLOAT>(B2)+u*(static_cast<KK_FLOAT>(B3)+
+        u*(static_cast<KK_FLOAT>(B4)+u*static_cast<KK_FLOAT>(B5))))))) * expm2;
+      const KK_FLOAT prefactor = qqrd2e * qtmp*q[j] / r;
+      const KK_FLOAT forcecoul = prefactor * (erfc + static_cast<KK_FLOAT>(EWALD_F)*grij*expm2);
+      return forcecoul / rsq_cs;
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   compute LJ 12-6 pair potential energy between atoms i and j
+   ---------------------------------------------------------------------- */
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+KK_FLOAT PairLJClass2CoulLongCSKokkos<DeviceType>::
+compute_evdwl(const KK_FLOAT& rsq_in, const int& i, const int&j,
+              const int& itype, const int& jtype) const {
+  // r = 0 must stay finite here, exactly as in the CPU style, which adds
+  // EPSILON to rsq before evaluating either term of the pair
+
+  const KK_FLOAT rsq = rsq_in + static_cast<KK_FLOAT>(EPSILON);
+
+  (void) i;
+  (void) j;
+  const KK_FLOAT r2inv = static_cast<KK_FLOAT>(1.0)/rsq;
+  const KK_FLOAT rinv = Kokkos::sqrt(r2inv);
+  const KK_FLOAT r3inv = r2inv*rinv;
+  const KK_FLOAT r6inv = r3inv*r3inv;
+
+  return r6inv*((STACKPARAMS?m_params[itype][jtype].lj3:params(itype,jtype).lj3)*r3inv -
+                (STACKPARAMS?m_params[itype][jtype].lj4:params(itype,jtype).lj4)) -
+                (STACKPARAMS?m_params[itype][jtype].offset:params(itype,jtype).offset);
+}
+
+/* ----------------------------------------------------------------------
+   compute coulomb pair potential energy between atoms i and j
+   ---------------------------------------------------------------------- */
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+KK_FLOAT PairLJClass2CoulLongCSKokkos<DeviceType>::
+compute_ecoul(const KK_FLOAT& rsq, const int& /*i*/, const int&j,
+              const int& /*itype*/, const int& /*jtype*/,
+              const KK_FLOAT& factor_coul, const KK_FLOAT& qtmp) const {
+  const KK_FLOAT g_ewald_kk = static_cast<KK_FLOAT>(g_ewald);
+  const KK_FLOAT tabinnersq_kk = static_cast<KK_FLOAT>(tabinnersq);
+
+  const KK_FLOAT rsq_cs = rsq + static_cast<KK_FLOAT>(EPSILON);
+
+  if (Specialisation::DoTable && rsq_cs > tabinnersq_kk) {
+    union_int_float_t rsq_lookup;
+    rsq_lookup.f = rsq_cs;
+    const int itable = (rsq_lookup.i & ncoulmask) >> ncoulshiftbits;
+    const KK_FLOAT fraction = ((KK_FLOAT)rsq_lookup.f - d_rtable[itable]) * d_drtable[itable];
+    const KK_FLOAT table = d_etable[itable] + fraction*d_detable[itable];
+    KK_FLOAT ecoul = qtmp*q[j] * table;
+    if (factor_coul < static_cast<KK_FLOAT>(1.0)) {
+      const KK_FLOAT ctable = d_ctable[itable] + fraction*d_dctable[itable];
+      const KK_FLOAT prefactor = qtmp*q[j] * ctable;
+      ecoul -= (static_cast<KK_FLOAT>(1.0)-factor_coul)*prefactor;
+    }
+    return ecoul;
+  } else {
+    const KK_FLOAT r = Kokkos::sqrt(rsq_cs);
+    const KK_FLOAT reps = (factor_coul < static_cast<KK_FLOAT>(1.0)) ?
+      r + static_cast<KK_FLOAT>(EPS_EWALD) : r;
+    {
+      const KK_FLOAT grij = g_ewald_kk * reps;
+      const KK_FLOAT expm2 = Kokkos::exp(-grij*grij);
+      const KK_FLOAT t = static_cast<KK_FLOAT>(1.0) /
+        (static_cast<KK_FLOAT>(1.0) + static_cast<KK_FLOAT>(EWALD_P_CS)*grij);
+      const KK_FLOAT u = static_cast<KK_FLOAT>(1.0) - t;
+      const KK_FLOAT erfc = t * (static_cast<KK_FLOAT>(1.0)+u*(static_cast<KK_FLOAT>(B0)+
+        u*(static_cast<KK_FLOAT>(B1)+u*(static_cast<KK_FLOAT>(B2)+u*(static_cast<KK_FLOAT>(B3)+
+        u*(static_cast<KK_FLOAT>(B4)+u*static_cast<KK_FLOAT>(B5))))))) * expm2;
+      const KK_FLOAT prefactor = qqrd2e * qtmp*q[j] / reps;
+      KK_FLOAT ecoul = prefactor * erfc;
+      if (factor_coul < static_cast<KK_FLOAT>(1.0))
+        ecoul -= (static_cast<KK_FLOAT>(1.0)-factor_coul)*prefactor;
+      return ecoul;
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLJClass2CoulLongCSKokkos<DeviceType>::allocate()
+{
+  PairLJClass2CoulLongCS::allocate();
+
+  int n = atom->ntypes;
+
+  memory->destroy(cutsq);
+  memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
+  d_cutsq = k_cutsq.template view<DeviceType>();
+
+  memory->destroy(cut_ljsq);
+  memoryKK->create_kokkos(k_cut_ljsq,cut_ljsq,n+1,n+1,"pair:cut_ljsq");
+  d_cut_ljsq = k_cut_ljsq.template view<DeviceType>();
+
+  d_cut_coulsq = typename AT::t_kkfloat_2d("pair:cut_coulsq",n+1,n+1);
+
+  k_params = Kokkos::DualView<params_lj_coul**,Kokkos::LayoutRight,DeviceType>("PairLJClass2CoulLongCS::params",n+1,n+1);
+  params = k_params.template view<DeviceType>();
+}
+
+template<class DeviceType>
+void PairLJClass2CoulLongCSKokkos<DeviceType>::init_tables(double cut_coul, double *cut_respa)
+{
+  Pair::init_tables(cut_coul,cut_respa);
+
+  typedef typename AT::t_kkfloat_1d table_type;
+  typedef HAT::t_kkfloat_1d host_table_type;
+
+  int ntable = 1;
+  for (int i = 0; i < ncoultablebits; i++) ntable *= 2;
+
+
+  // Copy rtable and drtable
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+  for (int i = 0; i < ntable; i++) {
+    h_table(i) = static_cast<KK_FLOAT>(rtable[i]);
+  }
+  Kokkos::deep_copy(d_table,h_table);
+  d_rtable = d_table;
+  }
+
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+  for (int i = 0; i < ntable; i++) {
+    h_table(i) = static_cast<KK_FLOAT>(drtable[i]);
+  }
+  Kokkos::deep_copy(d_table,h_table);
+  d_drtable = d_table;
+  }
+
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+
+  // Copy ftable and dftable
+  for (int i = 0; i < ntable; i++) {
+    h_table(i) = static_cast<KK_FLOAT>(ftable[i]);
+  }
+  Kokkos::deep_copy(d_table,h_table);
+  d_ftable = d_table;
+  }
+
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+
+  for (int i = 0; i < ntable; i++) {
+    h_table(i) = static_cast<KK_FLOAT>(dftable[i]);
+  }
+  Kokkos::deep_copy(d_table,h_table);
+  d_dftable = d_table;
+  }
+
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+
+  // Copy ctable and dctable
+  for (int i = 0; i < ntable; i++) {
+    h_table(i) = static_cast<KK_FLOAT>(ctable[i]);
+  }
+  Kokkos::deep_copy(d_table,h_table);
+  d_ctable = d_table;
+  }
+
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+
+  for (int i = 0; i < ntable; i++) {
+    h_table(i) = static_cast<KK_FLOAT>(dctable[i]);
+  }
+  Kokkos::deep_copy(d_table,h_table);
+  d_dctable = d_table;
+  }
+
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+
+  // Copy etable and detable
+  for (int i = 0; i < ntable; i++) {
+    h_table(i) = static_cast<KK_FLOAT>(etable[i]);
+  }
+  Kokkos::deep_copy(d_table,h_table);
+  d_etable = d_table;
+  }
+
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+
+  for (int i = 0; i < ntable; i++) {
+    h_table(i) = static_cast<KK_FLOAT>(detable[i]);
+  }
+  Kokkos::deep_copy(d_table,h_table);
+  d_detable = d_table;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLJClass2CoulLongCSKokkos<DeviceType>::init_style()
+{
+  PairLJClass2CoulLongCS::init_style();
+
+  Kokkos::deep_copy(d_cut_coulsq,static_cast<KK_FLOAT>(cut_coulsq));
+
+  // error if rRESPA with inner levels
+
+  if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) {
+    int respa = 0;
+    if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
+    if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
+    if (respa)
+      error->all(FLERR,"Cannot use Kokkos pair style with rRESPA inner/middle");
+  }
+
+  // adjust neighbor list request for KOKKOS
+
+  neighflag = lmp->kokkos->neighflag;
+  auto request = neighbor->find_request(this);
+  request->set_kokkos_host(std::is_same_v<DeviceType,LMPHostType> &&
+                           !std::is_same_v<DeviceType,LMPDeviceType>);
+  request->set_kokkos_device(std::is_same_v<DeviceType,LMPDeviceType>);
+  if (neighflag == FULL) request->enable_full();
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+double PairLJClass2CoulLongCSKokkos<DeviceType>::init_one(int i, int j)
+{
+  double cutone = PairLJClass2CoulLongCS::init_one(i,j);
+  double cut_ljsqm = cut_ljsq[i][j];
+
+  k_params.view_host()(i,j).lj1 = static_cast<KK_FLOAT>(lj1[i][j]);
+  k_params.view_host()(i,j).lj2 = static_cast<KK_FLOAT>(lj2[i][j]);
+  k_params.view_host()(i,j).lj3 = static_cast<KK_FLOAT>(lj3[i][j]);
+  k_params.view_host()(i,j).lj4 = static_cast<KK_FLOAT>(lj4[i][j]);
+  k_params.view_host()(i,j).offset = static_cast<KK_FLOAT>(offset[i][j]);
+  k_params.view_host()(i,j).cut_ljsq = static_cast<KK_FLOAT>(cut_ljsqm);
+  k_params.view_host()(i,j).cut_coulsq = static_cast<KK_FLOAT>(cut_coulsq);
+
+  k_params.view_host()(j,i) = k_params.view_host()(i,j);
+  if (i<MAX_TYPES_STACKPARAMS+1 && j<MAX_TYPES_STACKPARAMS+1) {
+    m_params[i][j] = m_params[j][i] = k_params.view_host()(i,j);
+    m_cutsq[j][i] = m_cutsq[i][j] = static_cast<KK_FLOAT>(cutone*cutone);
+    m_cut_ljsq[j][i] = m_cut_ljsq[i][j] = static_cast<KK_FLOAT>(cut_ljsqm);
+    m_cut_coulsq[j][i] = m_cut_coulsq[i][j] = static_cast<KK_FLOAT>(cut_coulsq);
+  }
+
+  k_cutsq.view_host()(i,j) = k_cutsq.view_host()(j,i) = cutone*cutone;
+  k_cutsq.modify_host();
+  k_cut_ljsq.view_host()(i,j) = k_cut_ljsq.view_host()(j,i) = cut_ljsqm;
+  k_cut_ljsq.modify_host();
+  k_params.modify_host();
+
+  return cutone;
+}
+
+namespace LAMMPS_NS {
+template class PairLJClass2CoulLongCSKokkos<LMPDeviceType>;
+#ifdef LMP_KOKKOS_GPU
+template class PairLJClass2CoulLongCSKokkos<LMPHostType>;
+#endif
+}
+
diff --git a/src/KOKKOS/pair_lj_class2_coul_long_cs_kokkos.h b/src/KOKKOS/pair_lj_class2_coul_long_cs_kokkos.h
new file mode 100644
index 00000000000..14075b64123
--- /dev/null
+++ b/src/KOKKOS/pair_lj_class2_coul_long_cs_kokkos.h
@@ -0,0 +1,149 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+// clang-format off
+PairStyle(lj/class2/coul/long/cs/kk,PairLJClass2CoulLongCSKokkos<LMPDeviceType>);
+PairStyle(lj/class2/coul/long/cs/kk/device,PairLJClass2CoulLongCSKokkos<LMPDeviceType>);
+PairStyle(lj/class2/coul/long/cs/kk/host,PairLJClass2CoulLongCSKokkos<LMPHostType>);
+// clang-format on
+#else
+
+// clang-format off
+#ifndef LMP_PAIR_LJ_CLASS2_COUL_LONG_CS_KOKKOS_H
+#define LMP_PAIR_LJ_CLASS2_COUL_LONG_CS_KOKKOS_H
+
+#include "pair_kokkos.h"
+#include "pair_lj_class2_coul_long_cs.h"
+#include "neigh_list_kokkos.h"
+
+namespace LAMMPS_NS {
+
+template<class DeviceType>
+class PairLJClass2CoulLongCSKokkos : public PairLJClass2CoulLongCS {
+ public:
+  enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF};
+  enum {COUL_FLAG=1};
+  typedef DeviceType device_type;
+  typedef ArrayTypes<DeviceType> AT;
+  PairLJClass2CoulLongCSKokkos(class LAMMPS *);
+  ~PairLJClass2CoulLongCSKokkos() override;
+
+  void compute(int, int) override;
+
+  void init_tables(double cut_coul, double *cut_respa) override;
+  void init_style() override;
+  double init_one(int, int) override;
+
+ protected:
+  template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  KK_FLOAT compute_fpair(const KK_FLOAT& rsq, const int& i, const int&j,
+                        const int& itype, const int& jtype) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  KK_FLOAT compute_fcoul(const KK_FLOAT& rsq, const int& i, const int&j, const int& itype,
+                        const int& jtype, const KK_FLOAT& factor_coul, const KK_FLOAT& qtmp) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  KK_FLOAT compute_evdwl(const KK_FLOAT& rsq, const int& i, const int&j,
+                        const int& itype, const int& jtype) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  KK_FLOAT compute_ecoul(const KK_FLOAT& rsq, const int& i, const int&j,
+                        const int& itype, const int& jtype, const KK_FLOAT& factor_coul, const KK_FLOAT& qtmp) const;
+
+  Kokkos::DualView<params_lj_coul**,Kokkos::LayoutRight,DeviceType> k_params;
+  typename Kokkos::DualView<params_lj_coul**,
+    Kokkos::LayoutRight,DeviceType>::t_dev_const_um params;
+  // hardwired to space for 12 atom types
+  params_lj_coul m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+
+  KK_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  KK_FLOAT m_cut_ljsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  KK_FLOAT m_cut_coulsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  typename AT::t_kkfloat_1d_3_lr_randomread x;
+  typename AT::t_kkfloat_1d_3_lr c_x;
+  typename AT::t_kkacc_1d_3 f;
+  typename AT::t_int_1d_randomread type;
+  typename AT::t_kkfloat_1d_randomread q;
+
+  DAT::ttransform_kkacc_1d k_eatom;
+  DAT::ttransform_kkacc_1d_6 k_vatom;
+  typename AT::t_kkacc_1d d_eatom;
+  typename AT::t_kkacc_1d_6 d_vatom;
+
+  int newton_pair;
+
+  DAT::ttransform_kkfloat_2d k_cutsq;
+  typename AT::t_kkfloat_2d d_cutsq;
+  DAT::ttransform_kkfloat_2d k_cut_ljsq;
+  typename AT::t_kkfloat_2d d_cut_ljsq;
+  typename AT::t_kkfloat_2d d_cut_coulsq;
+
+  typename AT::t_kkfloat_1d_randomread
+    d_rtable, d_drtable, d_ftable, d_dftable,
+    d_ctable, d_dctable, d_etable, d_detable;
+
+  int neighflag;
+  int nlocal,nall,eflag,vflag;
+
+  KK_FLOAT special_coul[4];
+  KK_FLOAT special_lj[4];
+  KK_FLOAT qqrd2e;
+
+  void allocate() override;
+  friend struct PairComputeFunctor<PairLJClass2CoulLongCSKokkos,FULL,true,0,CoulLongTable<1>>;
+  friend struct PairComputeFunctor<PairLJClass2CoulLongCSKokkos,FULL,true,1,CoulLongTable<1>>;
+  friend struct PairComputeFunctor<PairLJClass2CoulLongCSKokkos,HALF,true,0,CoulLongTable<1>>;
+  friend struct PairComputeFunctor<PairLJClass2CoulLongCSKokkos,HALFTHREAD,true,0,CoulLongTable<1>>;
+  friend struct PairComputeFunctor<PairLJClass2CoulLongCSKokkos,FULL,false,0,CoulLongTable<1>>;
+  friend struct PairComputeFunctor<PairLJClass2CoulLongCSKokkos,FULL,false,1,CoulLongTable<1>>;
+  friend struct PairComputeFunctor<PairLJClass2CoulLongCSKokkos,HALF,false,0,CoulLongTable<1>>;
+  friend struct PairComputeFunctor<PairLJClass2CoulLongCSKokkos,HALFTHREAD,false,0,CoulLongTable<1>>;
+  friend EV_FLOAT pair_compute_neighlist<PairLJClass2CoulLongCSKokkos,FULL,0,CoulLongTable<1>>(PairLJClass2CoulLongCSKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairLJClass2CoulLongCSKokkos,FULL,1,CoulLongTable<1>>(PairLJClass2CoulLongCSKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairLJClass2CoulLongCSKokkos,HALF,0,CoulLongTable<1>>(PairLJClass2CoulLongCSKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairLJClass2CoulLongCSKokkos,HALFTHREAD,0,CoulLongTable<1>>(PairLJClass2CoulLongCSKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute<PairLJClass2CoulLongCSKokkos,CoulLongTable<1>>(PairLJClass2CoulLongCSKokkos*,
+                                                            NeighListKokkos<DeviceType>*);
+  friend struct PairComputeFunctor<PairLJClass2CoulLongCSKokkos,FULL,true,0,CoulLongTable<0>>;
+  friend struct PairComputeFunctor<PairLJClass2CoulLongCSKokkos,FULL,true,1,CoulLongTable<0>>;
+  friend struct PairComputeFunctor<PairLJClass2CoulLongCSKokkos,HALF,true,0,CoulLongTable<0>>;
+  friend struct PairComputeFunctor<PairLJClass2CoulLongCSKokkos,HALFTHREAD,true,0,CoulLongTable<0>>;
+  friend struct PairComputeFunctor<PairLJClass2CoulLongCSKokkos,FULL,false,0,CoulLongTable<0>>;
+  friend struct PairComputeFunctor<PairLJClass2CoulLongCSKokkos,FULL,false,1,CoulLongTable<0>>;
+  friend struct PairComputeFunctor<PairLJClass2CoulLongCSKokkos,HALF,false,0,CoulLongTable<0>>;
+  friend struct PairComputeFunctor<PairLJClass2CoulLongCSKokkos,HALFTHREAD,false,0,CoulLongTable<0>>;
+  friend EV_FLOAT pair_compute_neighlist<PairLJClass2CoulLongCSKokkos,FULL,0,CoulLongTable<0>>(PairLJClass2CoulLongCSKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairLJClass2CoulLongCSKokkos,FULL,1,CoulLongTable<0>>(PairLJClass2CoulLongCSKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairLJClass2CoulLongCSKokkos,HALF,0,CoulLongTable<0>>(PairLJClass2CoulLongCSKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairLJClass2CoulLongCSKokkos,HALFTHREAD,0,CoulLongTable<0>>(PairLJClass2CoulLongCSKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute<PairLJClass2CoulLongCSKokkos,CoulLongTable<0>>(PairLJClass2CoulLongCSKokkos*,
+                                                            NeighListKokkos<DeviceType>*);
+  friend void pair_virial_fdotr_compute<PairLJClass2CoulLongCSKokkos>(PairLJClass2CoulLongCSKokkos*);
+
+};
+
+}
+
+#endif
+#endif
+
diff --git a/src/KOKKOS/pair_lj_class2_soft_kokkos.cpp b/src/KOKKOS/pair_lj_class2_soft_kokkos.cpp
new file mode 100644
index 00000000000..100ad3c15ac
--- /dev/null
+++ b/src/KOKKOS/pair_lj_class2_soft_kokkos.cpp
@@ -0,0 +1,252 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "pair_lj_class2_soft_kokkos.h"
+
+#include "atom_kokkos.h"
+#include "atom_masks.h"
+#include "error.h"
+#include "force.h"
+#include "kokkos.h"
+#include "memory_kokkos.h"
+#include "neigh_request.h"
+#include "neighbor.h"
+#include "respa.h"
+#include "update.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairLJClass2SoftKokkos<DeviceType>::PairLJClass2SoftKokkos(LAMMPS *lmp) : PairLJClass2Soft(lmp)
+{
+  respa_enable = 0;
+
+  kokkosable = 1;
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK;
+  datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairLJClass2SoftKokkos<DeviceType>::~PairLJClass2SoftKokkos()
+{
+  if (copymode) return;
+
+  if (allocated) {
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->destroy_kokkos(k_cutsq,cutsq);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLJClass2SoftKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
+{
+  eflag = eflag_in;
+  vflag = vflag_in;
+
+  if (neighflag == FULL) no_virial_fdotr_compute = 1;
+
+  ev_init(eflag,vflag,0);
+
+  // reallocate per-atom arrays if necessary
+
+  if (eflag_atom) {
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+    d_eatom = k_eatom.view<DeviceType>();
+  }
+  if (vflag_atom) {
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,"pair:vatom");
+    d_vatom = k_vatom.view<DeviceType>();
+  }
+
+  atomKK->sync(execution_space,datamask_read);
+  k_cutsq.template sync<DeviceType>();
+  k_params.template sync<DeviceType>();
+  if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
+  else atomKK->modified(execution_space,F_MASK);
+
+  x = atomKK->k_x.view<DeviceType>();
+  c_x = atomKK->k_x.view<DeviceType>();
+  f = atomKK->k_f.view<DeviceType>();
+  type = atomKK->k_type.view<DeviceType>();
+  nlocal = atom->nlocal;
+  nall = atom->nlocal + atom->nghost;
+  newton_pair = force->newton_pair;
+  special_lj[0] = static_cast<KK_FLOAT>(force->special_lj[0]);
+  special_lj[1] = static_cast<KK_FLOAT>(force->special_lj[1]);
+  special_lj[2] = static_cast<KK_FLOAT>(force->special_lj[2]);
+  special_lj[3] = static_cast<KK_FLOAT>(force->special_lj[3]);
+
+  // loop over neighbors of my atoms
+
+  copymode = 1;
+
+  EV_FLOAT ev = pair_compute<PairLJClass2SoftKokkos<DeviceType>,void >(this,(NeighListKokkos<DeviceType>*)list);
+
+  if (eflag_global) eng_vdwl += static_cast<double>(ev.evdwl);
+  if (vflag_global) {
+    virial[0] += static_cast<double>(ev.v[0]);
+    virial[1] += static_cast<double>(ev.v[1]);
+    virial[2] += static_cast<double>(ev.v[2]);
+    virial[3] += static_cast<double>(ev.v[3]);
+    virial[4] += static_cast<double>(ev.v[4]);
+    virial[5] += static_cast<double>(ev.v[5]);
+  }
+
+  if (eflag_atom) {
+    k_eatom.template modify<DeviceType>();
+    k_eatom.sync_host();
+  }
+
+  if (vflag_atom) {
+    k_vatom.template modify<DeviceType>();
+    k_vatom.sync_host();
+  }
+
+  if (vflag_fdotr) pair_virial_fdotr_compute(this);
+
+  copymode = 0;
+}
+
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+KK_FLOAT PairLJClass2SoftKokkos<DeviceType>::
+compute_fpair(const KK_FLOAT &rsq, const int &, const int &, const int &itype, const int &jtype) const {
+  const KK_FLOAT lj1 = (STACKPARAMS?m_params[itype][jtype].lj1:params(itype,jtype).lj1);
+  const KK_FLOAT lj2 = (STACKPARAMS?m_params[itype][jtype].lj2:params(itype,jtype).lj2);
+  const KK_FLOAT lj3 = (STACKPARAMS?m_params[itype][jtype].lj3:params(itype,jtype).lj3);
+  const KK_FLOAT eps = (STACKPARAMS?m_params[itype][jtype].epsilon:params(itype,jtype).epsilon);
+
+  const KK_FLOAT r4sig6 = rsq*rsq / lj2;
+  const KK_FLOAT denlj = lj3 + rsq*r4sig6;
+
+  // already a force/r quantity, as in the base style
+
+  return lj1 * eps * (static_cast<KK_FLOAT>(18.0)*r4sig6/(denlj*denlj*Kokkos::sqrt(denlj)) -
+                      static_cast<KK_FLOAT>(18.0)*r4sig6/(denlj*denlj));
+}
+
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+KK_FLOAT PairLJClass2SoftKokkos<DeviceType>::
+compute_evdwl(const KK_FLOAT &rsq, const int &, const int &, const int &itype, const int &jtype) const {
+  const KK_FLOAT lj1 = (STACKPARAMS?m_params[itype][jtype].lj1:params(itype,jtype).lj1);
+  const KK_FLOAT lj2 = (STACKPARAMS?m_params[itype][jtype].lj2:params(itype,jtype).lj2);
+  const KK_FLOAT lj3 = (STACKPARAMS?m_params[itype][jtype].lj3:params(itype,jtype).lj3);
+  const KK_FLOAT eps = (STACKPARAMS?m_params[itype][jtype].epsilon:params(itype,jtype).epsilon);
+
+  const KK_FLOAT r4sig6 = rsq*rsq / lj2;
+  const KK_FLOAT denlj = lj3 + rsq*r4sig6;
+
+  return lj1 * eps *
+    (static_cast<KK_FLOAT>(2.0)/(denlj*Kokkos::sqrt(denlj)) - static_cast<KK_FLOAT>(3.0)/denlj) -
+    (STACKPARAMS?m_params[itype][jtype].offset:params(itype,jtype).offset);
+}
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLJClass2SoftKokkos<DeviceType>::allocate()
+{
+  PairLJClass2Soft::allocate();
+
+  int n = atom->ntypes;
+  memory->destroy(cutsq);
+  memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
+  d_cutsq = k_cutsq.template view<DeviceType>();
+  k_params = Kokkos::DualView<params_lj**,Kokkos::LayoutRight,DeviceType>("PairLJClass2Soft::params",n+1,n+1);
+  params = k_params.template view<DeviceType>();
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLJClass2SoftKokkos<DeviceType>::init_style()
+{
+  PairLJClass2Soft::init_style();
+
+  // error if rRESPA with inner levels
+
+  if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) {
+    int respa = 0;
+    if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
+    if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
+    if (respa)
+      error->all(FLERR,"Cannot use Kokkos pair style with rRESPA inner/middle");
+  }
+
+  // adjust neighbor list request for KOKKOS
+
+  neighflag = lmp->kokkos->neighflag;
+  auto request = neighbor->find_request(this);
+  request->set_kokkos_host(std::is_same_v<DeviceType,LMPHostType> &&
+                           !std::is_same_v<DeviceType,LMPDeviceType>);
+  request->set_kokkos_device(std::is_same_v<DeviceType,LMPDeviceType>);
+  if (neighflag == FULL) request->enable_full();
+
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+double PairLJClass2SoftKokkos<DeviceType>::init_one(int i, int j)
+{
+  double cutone = PairLJClass2Soft::init_one(i,j);
+
+  k_params.view_host()(i,j).lj1 = static_cast<KK_FLOAT>(lj1[i][j]);
+  k_params.view_host()(i,j).lj2 = static_cast<KK_FLOAT>(lj2[i][j]);
+  k_params.view_host()(i,j).lj3 = static_cast<KK_FLOAT>(lj3[i][j]);
+  k_params.view_host()(i,j).epsilon = static_cast<KK_FLOAT>(epsilon[i][j]);
+  k_params.view_host()(i,j).offset = static_cast<KK_FLOAT>(offset[i][j]);
+  k_params.view_host()(i,j).cutsq = static_cast<KK_FLOAT>(cutone*cutone);
+  k_params.view_host()(j,i) = k_params.view_host()(i,j);
+  if (i<MAX_TYPES_STACKPARAMS+1 && j<MAX_TYPES_STACKPARAMS+1) {
+    m_params[i][j] = m_params[j][i] = k_params.view_host()(i,j);
+    m_cutsq[j][i] = m_cutsq[i][j] = static_cast<KK_FLOAT>(cutone*cutone);
+  }
+
+  k_cutsq.view_host()(i,j) = k_cutsq.view_host()(j,i) = cutone*cutone;
+  k_cutsq.modify_host();
+  k_params.modify_host();
+
+  return cutone;
+}
+
+namespace LAMMPS_NS {
+template class PairLJClass2SoftKokkos<LMPDeviceType>;
+#ifdef LMP_KOKKOS_GPU
+template class PairLJClass2SoftKokkos<LMPHostType>;
+#endif
+}
+
diff --git a/src/KOKKOS/pair_lj_class2_soft_kokkos.h b/src/KOKKOS/pair_lj_class2_soft_kokkos.h
new file mode 100644
index 00000000000..eeb7d106959
--- /dev/null
+++ b/src/KOKKOS/pair_lj_class2_soft_kokkos.h
@@ -0,0 +1,119 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+// clang-format off
+PairStyle(lj/class2/soft/kk,PairLJClass2SoftKokkos<LMPDeviceType>);
+PairStyle(lj/class2/soft/kk/device,PairLJClass2SoftKokkos<LMPDeviceType>);
+PairStyle(lj/class2/soft/kk/host,PairLJClass2SoftKokkos<LMPHostType>);
+// clang-format on
+#else
+
+// clang-format off
+#ifndef LMP_PAIR_LJ_CLASS2_SOFT_KOKKOS_H
+#define LMP_PAIR_LJ_CLASS2_SOFT_KOKKOS_H
+
+#include "pair_kokkos.h"
+#include "pair_lj_class2_soft.h"
+#include "neigh_list_kokkos.h"
+
+namespace LAMMPS_NS {
+
+template<class DeviceType>
+class PairLJClass2SoftKokkos : public PairLJClass2Soft {
+ public:
+  enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF};
+  enum {COUL_FLAG=0};
+  typedef DeviceType device_type;
+  typedef ArrayTypes<DeviceType> AT;
+  PairLJClass2SoftKokkos(class LAMMPS *);
+  ~PairLJClass2SoftKokkos() override;
+
+  void compute(int, int) override;
+
+  void init_style() override;
+  double init_one(int, int) override;
+
+  struct params_lj{
+// NOLINTNEXTLINE
+    KOKKOS_INLINE_FUNCTION
+    params_lj() {cutsq=0;lj1=0;lj2=0;lj3=0;epsilon=0;offset=0;};
+// NOLINTNEXTLINE
+    KOKKOS_INLINE_FUNCTION
+    params_lj(int /*i*/) {cutsq=0;lj1=0;lj2=0;lj3=0;epsilon=0;offset=0;};
+    KK_FLOAT cutsq,lj1,lj2,lj3,epsilon,offset;
+  };
+
+ protected:
+  template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  KK_FLOAT compute_fpair(const KK_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  KK_FLOAT compute_evdwl(const KK_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  KK_FLOAT compute_ecoul(const KK_FLOAT& /*rsq*/, const int& /*i*/, const int& /*j*/,
+                        const int& /*itype*/, const int& /*jtype*/) const { return 0; }
+
+  Kokkos::DualView<params_lj**,Kokkos::LayoutRight,DeviceType> k_params;
+  typename Kokkos::DualView<params_lj**,Kokkos::LayoutRight,DeviceType>::t_dev_const_um params;
+  params_lj m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];  // hardwired to space for 12 atom types
+  KK_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  typename AT::t_kkfloat_1d_3_lr_randomread x;
+  typename AT::t_kkfloat_1d_3_lr c_x;
+  typename AT::t_kkacc_1d_3 f;
+  typename AT::t_int_1d_randomread type;
+
+  DAT::ttransform_kkacc_1d k_eatom;
+  DAT::ttransform_kkacc_1d_6 k_vatom;
+  typename AT::t_kkacc_1d d_eatom;
+  typename AT::t_kkacc_1d_6 d_vatom;
+
+  int newton_pair;
+  KK_FLOAT special_lj[4];
+
+  DAT::ttransform_kkfloat_2d k_cutsq;
+  typename AT::t_kkfloat_2d d_cutsq;
+
+
+  int neighflag;
+  int nlocal,nall,eflag,vflag;
+
+  void allocate() override;
+  friend struct PairComputeFunctor<PairLJClass2SoftKokkos,FULL,true,0>;
+  friend struct PairComputeFunctor<PairLJClass2SoftKokkos,FULL,true,1>;
+  friend struct PairComputeFunctor<PairLJClass2SoftKokkos,HALF,true>;
+  friend struct PairComputeFunctor<PairLJClass2SoftKokkos,HALFTHREAD,true>;
+  friend struct PairComputeFunctor<PairLJClass2SoftKokkos,FULL,false,0>;
+  friend struct PairComputeFunctor<PairLJClass2SoftKokkos,FULL,false,1>;
+  friend struct PairComputeFunctor<PairLJClass2SoftKokkos,HALF,false>;
+  friend struct PairComputeFunctor<PairLJClass2SoftKokkos,HALFTHREAD,false>;
+  friend EV_FLOAT pair_compute_neighlist<PairLJClass2SoftKokkos,FULL,0>(PairLJClass2SoftKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairLJClass2SoftKokkos,FULL,1>(PairLJClass2SoftKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairLJClass2SoftKokkos,HALF>(PairLJClass2SoftKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairLJClass2SoftKokkos,HALFTHREAD>(PairLJClass2SoftKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute<PairLJClass2SoftKokkos>(PairLJClass2SoftKokkos*,NeighListKokkos<DeviceType>*);
+  friend void pair_virial_fdotr_compute<PairLJClass2SoftKokkos>(PairLJClass2SoftKokkos*);
+};
+
+}
+
+#endif
+#endif
+
diff --git a/src/KOKKOS/pair_lj_cut_coul_cut_soft_kokkos.cpp b/src/KOKKOS/pair_lj_cut_coul_cut_soft_kokkos.cpp
new file mode 100644
index 00000000000..00068b27325
--- /dev/null
+++ b/src/KOKKOS/pair_lj_cut_coul_cut_soft_kokkos.cpp
@@ -0,0 +1,339 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "pair_lj_cut_coul_cut_soft_kokkos.h"
+
+#include "atom_kokkos.h"
+#include "atom_masks.h"
+#include "error.h"
+#include "force.h"
+#include "kokkos.h"
+#include "memory_kokkos.h"
+#include "neigh_request.h"
+#include "neighbor.h"
+#include "respa.h"
+#include "update.h"
+
+#include <cmath>
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairLJCutCoulCutSoftKokkos<DeviceType>::PairLJCutCoulCutSoftKokkos(LAMMPS *lmp):PairLJCutCoulCutSoft(lmp)
+{
+  respa_enable = 0;
+
+  kokkosable = 1;
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = X_MASK | F_MASK | TYPE_MASK | Q_MASK | ENERGY_MASK | VIRIAL_MASK;
+  datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairLJCutCoulCutSoftKokkos<DeviceType>::~PairLJCutCoulCutSoftKokkos()
+{
+  if (copymode) return;
+
+  if (allocated) {
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->destroy_kokkos(k_cutsq,cutsq);
+    memoryKK->destroy_kokkos(k_cut_ljsq,cut_ljsq);
+    memoryKK->destroy_kokkos(k_cut_coulsq,cut_coulsq);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLJCutCoulCutSoftKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
+{
+  eflag = eflag_in;
+  vflag = vflag_in;
+
+  if (neighflag == FULL) no_virial_fdotr_compute = 1;
+
+  ev_init(eflag,vflag,0);
+
+  // reallocate per-atom arrays if necessary
+
+  if (eflag_atom) {
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+    d_eatom = k_eatom.view<DeviceType>();
+  }
+  if (vflag_atom) {
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,"pair:vatom");
+    d_vatom = k_vatom.view<DeviceType>();
+  }
+
+  atomKK->sync(execution_space,datamask_read);
+  k_cutsq.template sync<DeviceType>();
+  k_cut_ljsq.template sync<DeviceType>();
+  k_cut_coulsq.template sync<DeviceType>();
+  k_params.template sync<DeviceType>();
+  if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
+  else atomKK->modified(execution_space,F_MASK);
+
+  x = atomKK->k_x.view<DeviceType>();
+  c_x = atomKK->k_x.view<DeviceType>();
+  f = atomKK->k_f.view<DeviceType>();
+  q = atomKK->k_q.view<DeviceType>();
+  type = atomKK->k_type.view<DeviceType>();
+  nlocal = atom->nlocal;
+  nall = atom->nlocal + atom->nghost;
+  special_lj[0] = static_cast<KK_FLOAT>(force->special_lj[0]);
+  special_lj[1] = static_cast<KK_FLOAT>(force->special_lj[1]);
+  special_lj[2] = static_cast<KK_FLOAT>(force->special_lj[2]);
+  special_lj[3] = static_cast<KK_FLOAT>(force->special_lj[3]);
+  special_coul[0] = static_cast<KK_FLOAT>(force->special_coul[0]);
+  special_coul[1] = static_cast<KK_FLOAT>(force->special_coul[1]);
+  special_coul[2] = static_cast<KK_FLOAT>(force->special_coul[2]);
+  special_coul[3] = static_cast<KK_FLOAT>(force->special_coul[3]);
+  qqrd2e = static_cast<KK_FLOAT>(force->qqrd2e);
+  newton_pair = force->newton_pair;
+
+  // loop over neighbors of my atoms
+
+  EV_FLOAT ev = pair_compute<PairLJCutCoulCutSoftKokkos<DeviceType>,void >
+    (this,(NeighListKokkos<DeviceType>*)list);
+
+  if (eflag) {
+    eng_vdwl += static_cast<double>(ev.evdwl);
+    eng_coul += static_cast<double>(ev.ecoul);
+  }
+  if (vflag_global) {
+    virial[0] += static_cast<double>(ev.v[0]);
+    virial[1] += static_cast<double>(ev.v[1]);
+    virial[2] += static_cast<double>(ev.v[2]);
+    virial[3] += static_cast<double>(ev.v[3]);
+    virial[4] += static_cast<double>(ev.v[4]);
+    virial[5] += static_cast<double>(ev.v[5]);
+  }
+
+  if (eflag_atom) {
+    k_eatom.template modify<DeviceType>();
+    k_eatom.sync_host();
+  }
+
+  if (vflag_atom) {
+    k_vatom.template modify<DeviceType>();
+    k_vatom.sync_host();
+  }
+
+  if (vflag_fdotr) pair_virial_fdotr_compute(this);
+
+}
+
+/* ----------------------------------------------------------------------
+   compute LJ 12-6 pair force between atoms i and j
+   ---------------------------------------------------------------------- */
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+KK_FLOAT PairLJCutCoulCutSoftKokkos<DeviceType>::
+compute_fpair(const KK_FLOAT& rsq, const int& /*i*/, const int& /*j*/,
+              const int& itype, const int& jtype) const {
+  if (rsq >= (STACKPARAMS?m_params[itype][jtype].cut_ljsq:params(itype,jtype).cut_ljsq))
+    return static_cast<KK_FLOAT>(0.0);
+
+  const KK_FLOAT lj1 = (STACKPARAMS?m_params[itype][jtype].lj1:params(itype,jtype).lj1);
+  const KK_FLOAT lj2 = (STACKPARAMS?m_params[itype][jtype].lj2:params(itype,jtype).lj2);
+  const KK_FLOAT lj3 = (STACKPARAMS?m_params[itype][jtype].lj3:params(itype,jtype).lj3);
+  const KK_FLOAT eps = (STACKPARAMS?m_params[itype][jtype].epsilon:params(itype,jtype).epsilon);
+
+  const KK_FLOAT r4sig6 = rsq*rsq / lj2;
+  const KK_FLOAT denlj = lj3 + rsq*r4sig6;
+
+  return lj1 * eps * (static_cast<KK_FLOAT>(48.0)*r4sig6/(denlj*denlj*denlj) -
+                      static_cast<KK_FLOAT>(24.0)*r4sig6/(denlj*denlj));
+}
+
+/* ----------------------------------------------------------------------
+   compute coulomb pair force between atoms i and j
+   ---------------------------------------------------------------------- */
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+KK_FLOAT PairLJCutCoulCutSoftKokkos<DeviceType>::
+compute_fcoul(const KK_FLOAT& rsq, const int& /*i*/, const int&j,
+              const int& itype, const int& jtype,
+              const KK_FLOAT& factor_coul, const KK_FLOAT& qtmp) const {
+  if (rsq >= (STACKPARAMS?m_params[itype][jtype].cut_coulsq:params(itype,jtype).cut_coulsq))
+    return static_cast<KK_FLOAT>(0.0);
+
+  const KK_FLOAT lj1 = (STACKPARAMS?m_params[itype][jtype].lj1:params(itype,jtype).lj1);
+  const KK_FLOAT lj4 = (STACKPARAMS?m_params[itype][jtype].lj4:params(itype,jtype).lj4);
+
+  const KK_FLOAT denc = Kokkos::sqrt(lj4 + rsq);
+
+  return factor_coul * qqrd2e * lj1 * qtmp * q(j) / (denc*denc*denc);
+}
+
+/* ----------------------------------------------------------------------
+   compute LJ 12-6 pair potential energy between atoms i and j
+   ---------------------------------------------------------------------- */
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+KK_FLOAT PairLJCutCoulCutSoftKokkos<DeviceType>::
+compute_evdwl(const KK_FLOAT& rsq, const int& /*i*/, const int& /*j*/,
+              const int& itype, const int& jtype) const {
+  if (rsq >= (STACKPARAMS?m_params[itype][jtype].cut_ljsq:params(itype,jtype).cut_ljsq))
+    return static_cast<KK_FLOAT>(0.0);
+
+  const KK_FLOAT lj1 = (STACKPARAMS?m_params[itype][jtype].lj1:params(itype,jtype).lj1);
+  const KK_FLOAT lj2 = (STACKPARAMS?m_params[itype][jtype].lj2:params(itype,jtype).lj2);
+  const KK_FLOAT lj3 = (STACKPARAMS?m_params[itype][jtype].lj3:params(itype,jtype).lj3);
+  const KK_FLOAT eps = (STACKPARAMS?m_params[itype][jtype].epsilon:params(itype,jtype).epsilon);
+
+  const KK_FLOAT r4sig6 = rsq*rsq / lj2;
+  const KK_FLOAT denlj = lj3 + rsq*r4sig6;
+
+  return lj1 * static_cast<KK_FLOAT>(4.0) * eps *
+    (static_cast<KK_FLOAT>(1.0)/(denlj*denlj) - static_cast<KK_FLOAT>(1.0)/denlj) -
+    (STACKPARAMS?m_params[itype][jtype].offset:params(itype,jtype).offset);
+}
+
+/* ----------------------------------------------------------------------
+   compute coulomb pair potential energy between atoms i and j
+   ---------------------------------------------------------------------- */
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+KK_FLOAT PairLJCutCoulCutSoftKokkos<DeviceType>::
+compute_ecoul(const KK_FLOAT& rsq, const int& /*i*/, const int&j,
+              const int& itype, const int& jtype,
+              const KK_FLOAT& factor_coul, const KK_FLOAT& qtmp) const {
+  if (rsq >= (STACKPARAMS?m_params[itype][jtype].cut_coulsq:params(itype,jtype).cut_coulsq))
+    return static_cast<KK_FLOAT>(0.0);
+
+  const KK_FLOAT lj1 = (STACKPARAMS?m_params[itype][jtype].lj1:params(itype,jtype).lj1);
+  const KK_FLOAT lj4 = (STACKPARAMS?m_params[itype][jtype].lj4:params(itype,jtype).lj4);
+
+  const KK_FLOAT denc = Kokkos::sqrt(lj4 + rsq);
+
+  return factor_coul * qqrd2e * lj1 * qtmp * q(j) / denc;
+}
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLJCutCoulCutSoftKokkos<DeviceType>::allocate()
+{
+  PairLJCutCoulCutSoft::allocate();
+
+  int n = atom->ntypes;
+  memory->destroy(cutsq);
+  memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
+  d_cutsq = k_cutsq.template view<DeviceType>();
+  memory->destroy(cut_ljsq);
+  memoryKK->create_kokkos(k_cut_ljsq,cut_ljsq,n+1,n+1,"pair:cut_ljsq");
+  d_cut_ljsq = k_cut_ljsq.template view<DeviceType>();
+  memory->destroy(cut_coulsq);
+  memoryKK->create_kokkos(k_cut_coulsq,cut_coulsq,n+1,n+1,"pair:cut_coulsq");
+  d_cut_coulsq = k_cut_coulsq.template view<DeviceType>();
+  k_params = Kokkos::DualView<params_lj_coul_soft**,Kokkos::LayoutRight,DeviceType>("PairLJCutCoulCutSoft::params",n+1,n+1);
+  params = k_params.template view<DeviceType>();
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLJCutCoulCutSoftKokkos<DeviceType>::init_style()
+{
+  PairLJCutCoulCutSoft::init_style();
+
+  // error if rRESPA with inner levels
+
+  if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) {
+    int respa = 0;
+    if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
+    if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
+    if (respa)
+      error->all(FLERR,"Cannot use Kokkos pair style with rRESPA inner/middle");
+  }
+
+  // adjust neighbor list request for KOKKOS
+
+  neighflag = lmp->kokkos->neighflag;
+  auto request = neighbor->find_request(this);
+  request->set_kokkos_host(std::is_same_v<DeviceType,LMPHostType> &&
+                           !std::is_same_v<DeviceType,LMPDeviceType>);
+  request->set_kokkos_device(std::is_same_v<DeviceType,LMPDeviceType>);
+  if (neighflag == FULL) request->enable_full();
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+double PairLJCutCoulCutSoftKokkos<DeviceType>::init_one(int i, int j)
+{
+  double cutone = PairLJCutCoulCutSoft::init_one(i,j);
+  double cut_ljsqm = cut_ljsq[i][j];
+  double cut_coulsqm = cut_coulsq[i][j];
+
+  k_params.view_host()(i,j).lj1 = static_cast<KK_FLOAT>(lj1[i][j]);
+  k_params.view_host()(i,j).lj2 = static_cast<KK_FLOAT>(lj2[i][j]);
+  k_params.view_host()(i,j).lj3 = static_cast<KK_FLOAT>(lj3[i][j]);
+  k_params.view_host()(i,j).lj4 = static_cast<KK_FLOAT>(lj4[i][j]);
+  k_params.view_host()(i,j).epsilon = static_cast<KK_FLOAT>(epsilon[i][j]);
+  k_params.view_host()(i,j).offset = static_cast<KK_FLOAT>(offset[i][j]);
+  k_params.view_host()(i,j).cut_ljsq = static_cast<KK_FLOAT>(cut_ljsqm);
+  k_params.view_host()(i,j).cut_coulsq = static_cast<KK_FLOAT>(cut_coulsqm);
+
+  k_params.view_host()(j,i) = k_params.view_host()(i,j);
+  if (i<MAX_TYPES_STACKPARAMS+1 && j<MAX_TYPES_STACKPARAMS+1) {
+    m_params[i][j] = m_params[j][i] = k_params.view_host()(i,j);
+    m_cutsq[j][i] = m_cutsq[i][j] = static_cast<KK_FLOAT>(cutone*cutone);
+    m_cut_ljsq[j][i] = m_cut_ljsq[i][j] = static_cast<KK_FLOAT>(cut_ljsqm);
+    m_cut_coulsq[j][i] = m_cut_coulsq[i][j] = static_cast<KK_FLOAT>(cut_coulsqm);
+  }
+
+  k_cutsq.view_host()(i,j) = k_cutsq.view_host()(j,i) = cutone*cutone;
+  k_cutsq.modify_host();
+  k_cut_ljsq.view_host()(i,j) = k_cut_ljsq.view_host()(j,i) = cut_ljsqm;
+  k_cut_ljsq.modify_host();
+  k_cut_coulsq.view_host()(i,j) = k_cut_coulsq.view_host()(j,i) = cut_coulsqm;
+  k_cut_coulsq.modify_host();
+  k_params.modify_host();
+
+  return cutone;
+}
+
+
+
+namespace LAMMPS_NS {
+template class PairLJCutCoulCutSoftKokkos<LMPDeviceType>;
+#ifdef LMP_KOKKOS_GPU
+template class PairLJCutCoulCutSoftKokkos<LMPHostType>;
+#endif
+}
+
diff --git a/src/KOKKOS/pair_lj_cut_coul_cut_soft_kokkos.h b/src/KOKKOS/pair_lj_cut_coul_cut_soft_kokkos.h
new file mode 100644
index 00000000000..4e046ac5c16
--- /dev/null
+++ b/src/KOKKOS/pair_lj_cut_coul_cut_soft_kokkos.h
@@ -0,0 +1,144 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+// clang-format off
+PairStyle(lj/cut/coul/cut/soft/kk,PairLJCutCoulCutSoftKokkos<LMPDeviceType>);
+PairStyle(lj/cut/coul/cut/soft/kk/device,PairLJCutCoulCutSoftKokkos<LMPDeviceType>);
+PairStyle(lj/cut/coul/cut/soft/kk/host,PairLJCutCoulCutSoftKokkos<LMPHostType>);
+// clang-format on
+#else
+
+// clang-format off
+#ifndef LMP_PAIR_LJ_CUT_COUL_CUT_SOFT_KOKKOS_H
+#define LMP_PAIR_LJ_CUT_COUL_CUT_SOFT_KOKKOS_H
+
+#include "pair_kokkos.h"
+#include "pair_lj_cut_coul_cut_soft.h"
+#include "neigh_list_kokkos.h"
+
+namespace LAMMPS_NS {
+
+template<class DeviceType>
+class PairLJCutCoulCutSoftKokkos : public PairLJCutCoulCutSoft {
+ public:
+  enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF};
+  enum {COUL_FLAG=1};
+  typedef DeviceType device_type;
+  typedef ArrayTypes<DeviceType> AT;
+  PairLJCutCoulCutSoftKokkos(class LAMMPS *);
+  ~PairLJCutCoulCutSoftKokkos() override;
+
+  void compute(int, int) override;
+
+  void init_style() override;
+  double init_one(int, int) override;
+
+  // like the shared params_lj_coul, plus the epsilon the soft-core form needs
+
+  struct params_lj_coul_soft {
+// NOLINTNEXTLINE
+    KOKKOS_INLINE_FUNCTION
+    params_lj_coul_soft() {cut_ljsq=0;cut_coulsq=0;lj1=0;lj2=0;lj3=0;lj4=0;epsilon=0;offset=0;};
+// NOLINTNEXTLINE
+    KOKKOS_INLINE_FUNCTION
+    params_lj_coul_soft(int /*i*/) {cut_ljsq=0;cut_coulsq=0;lj1=0;lj2=0;lj3=0;lj4=0;epsilon=0;offset=0;};
+    KK_FLOAT cut_ljsq,cut_coulsq,lj1,lj2,lj3,lj4,epsilon,offset;
+  };
+
+ protected:
+  template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  KK_FLOAT compute_fpair(const KK_FLOAT& rsq, const int& i, const int&j,
+                        const int& itype, const int& jtype) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  KK_FLOAT compute_fcoul(const KK_FLOAT& rsq, const int& i, const int&j,
+                        const int& itype, const int& jtype, const KK_FLOAT& factor_coul, const KK_FLOAT& qtmp) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  KK_FLOAT compute_evdwl(const KK_FLOAT& rsq, const int& i, const int&j,
+                        const int& itype, const int& jtype) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  KK_FLOAT compute_ecoul(const KK_FLOAT& rsq, const int& i, const int&j,
+                        const int& itype, const int& jtype, const KK_FLOAT& factor_coul, const KK_FLOAT& qtmp) const;
+
+  Kokkos::DualView<params_lj_coul_soft**,Kokkos::LayoutRight,DeviceType> k_params;
+  typename Kokkos::DualView<params_lj_coul_soft**,
+    Kokkos::LayoutRight,DeviceType>::t_dev_const_um params;
+  // hardwired to space for 12 atom types
+  params_lj_coul_soft m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+
+  KK_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  KK_FLOAT m_cut_ljsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  KK_FLOAT m_cut_coulsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  typename AT::t_kkfloat_1d_3_lr_randomread x;
+  typename AT::t_kkfloat_1d_3_lr c_x;
+  typename AT::t_kkacc_1d_3 f;
+  typename AT::t_int_1d_randomread type;
+  typename AT::t_kkfloat_1d_randomread q;
+
+  DAT::ttransform_kkacc_1d k_eatom;
+  DAT::ttransform_kkacc_1d_6 k_vatom;
+  typename AT::t_kkacc_1d d_eatom;
+  typename AT::t_kkacc_1d_6 d_vatom;
+
+  int newton_pair;
+
+  DAT::ttransform_kkfloat_2d k_cutsq;
+  typename AT::t_kkfloat_2d d_cutsq;
+  DAT::ttransform_kkfloat_2d k_cut_ljsq;
+  typename AT::t_kkfloat_2d d_cut_ljsq;
+  DAT::ttransform_kkfloat_2d k_cut_coulsq;
+  typename AT::t_kkfloat_2d d_cut_coulsq;
+
+
+  int neighflag;
+  int nlocal,nall,eflag,vflag;
+
+  KK_FLOAT special_coul[4];
+  KK_FLOAT special_lj[4];
+  KK_FLOAT qqrd2e;
+
+  void allocate() override;
+  friend struct PairComputeFunctor<PairLJCutCoulCutSoftKokkos,FULL,true,0>;
+  friend struct PairComputeFunctor<PairLJCutCoulCutSoftKokkos,FULL,true,1>;
+  friend struct PairComputeFunctor<PairLJCutCoulCutSoftKokkos,HALF,true>;
+  friend struct PairComputeFunctor<PairLJCutCoulCutSoftKokkos,HALFTHREAD,true>;
+  friend struct PairComputeFunctor<PairLJCutCoulCutSoftKokkos,FULL,false,0>;
+  friend struct PairComputeFunctor<PairLJCutCoulCutSoftKokkos,FULL,false,1>;
+  friend struct PairComputeFunctor<PairLJCutCoulCutSoftKokkos,HALF,false>;
+  friend struct PairComputeFunctor<PairLJCutCoulCutSoftKokkos,HALFTHREAD,false>;
+  friend EV_FLOAT pair_compute_neighlist<PairLJCutCoulCutSoftKokkos,FULL,0>(PairLJCutCoulCutSoftKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairLJCutCoulCutSoftKokkos,FULL,1>(PairLJCutCoulCutSoftKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairLJCutCoulCutSoftKokkos,HALF>(PairLJCutCoulCutSoftKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairLJCutCoulCutSoftKokkos,HALFTHREAD>(PairLJCutCoulCutSoftKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute<PairLJCutCoulCutSoftKokkos,void>(PairLJCutCoulCutSoftKokkos*,
+                                                            NeighListKokkos<DeviceType>*);
+  friend void pair_virial_fdotr_compute<PairLJCutCoulCutSoftKokkos>(PairLJCutCoulCutSoftKokkos*);
+
+};
+
+}
+
+#endif
+#endif
+
diff --git a/src/KOKKOS/pair_lj_cut_coul_long_cs_kokkos.cpp b/src/KOKKOS/pair_lj_cut_coul_long_cs_kokkos.cpp
new file mode 100644
index 00000000000..72f88f5abfb
--- /dev/null
+++ b/src/KOKKOS/pair_lj_cut_coul_long_cs_kokkos.cpp
@@ -0,0 +1,567 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "pair_lj_cut_coul_long_cs_kokkos.h"
+
+#include "atom_kokkos.h"
+#include "atom_masks.h"
+#include "error.h"
+#include "ewald_const.h"
+#include "force.h"
+#include "kokkos.h"
+#include "math_const.h"
+#include "memory_kokkos.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "neighbor.h"
+#include "respa.h"
+#include "tune_kokkos.h"
+#include "update.h"
+
+#include <cmath>
+#include <cstring>
+
+using namespace LAMMPS_NS;
+
+// the core/shell Ewald correction uses a longer erfc series than the A1..A5
+// form of the parent style, and a minimal separation so that r = 0
+// core/shell pairs stay finite until the special-bond factor removes them;
+// both are taken verbatim from the CPU style
+
+// the B series goes with its own EWALD_P, not the value EwaldConst pairs
+// with A1..A5
+
+static constexpr double EWALD_P_CS = 9.95473818e-1;
+
+static constexpr double B0 = -0.1335096380159268;
+static constexpr double B1 = -2.57839507e-1;
+static constexpr double B2 = -1.37203639e-1;
+static constexpr double B3 = -8.88822059e-3;
+static constexpr double B4 = -5.80844129e-3;
+static constexpr double B5 =  1.14652755e-1;
+
+static constexpr double EPSILON = 1.0e-20;
+static constexpr double EPS_EWALD = 1.0e-6;
+static constexpr double EPS_EWALD_SQR = 1.0e-12;
+using namespace MathConst;
+using namespace EwaldConst;
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairLJCutCoulLongCSKokkos<DeviceType>::PairLJCutCoulLongCSKokkos(LAMMPS *lmp):PairLJCutCoulLongCS(lmp)
+{
+  respa_enable = 0;
+  tuner = nullptr;
+
+  kokkosable = 1;
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = X_MASK | F_MASK | TYPE_MASK | Q_MASK | ENERGY_MASK | VIRIAL_MASK;
+  datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairLJCutCoulLongCSKokkos<DeviceType>::~PairLJCutCoulLongCSKokkos()
+{
+  if (copymode) return;
+
+  if (allocated) {
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->destroy_kokkos(k_cutsq,cutsq);
+    memoryKK->destroy_kokkos(k_cut_ljsq,cut_ljsq);
+  }
+
+  delete tuner;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLJCutCoulLongCSKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
+{
+  eflag = eflag_in;
+  vflag = vflag_in;
+
+  if (neighflag == FULL) no_virial_fdotr_compute = 1;
+
+  ev_init(eflag,vflag,0);
+
+  // reallocate per-atom arrays if necessary
+
+  if (eflag_atom) {
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+    d_eatom = k_eatom.view<DeviceType>();
+  }
+  if (vflag_atom) {
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,"pair:vatom");
+    d_vatom = k_vatom.view<DeviceType>();
+  }
+
+  atomKK->sync(execution_space,datamask_read);
+  k_cutsq.template sync<DeviceType>();
+  k_cut_ljsq.template sync<DeviceType>();
+  k_params.template sync<DeviceType>();
+  if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
+  else atomKK->modified(execution_space,F_MASK);
+
+  x = atomKK->k_x.view<DeviceType>();
+  c_x = atomKK->k_x.view<DeviceType>();
+  f = atomKK->k_f.view<DeviceType>();
+  q = atomKK->k_q.view<DeviceType>();
+  type = atomKK->k_type.view<DeviceType>();
+  nlocal = atom->nlocal;
+  nall = atom->nlocal + atom->nghost;
+  special_lj[0] = static_cast<KK_FLOAT>(force->special_lj[0]);
+  special_lj[1] = static_cast<KK_FLOAT>(force->special_lj[1]);
+  special_lj[2] = static_cast<KK_FLOAT>(force->special_lj[2]);
+  special_lj[3] = static_cast<KK_FLOAT>(force->special_lj[3]);
+  special_coul[0] = static_cast<KK_FLOAT>(force->special_coul[0]);
+  special_coul[1] = static_cast<KK_FLOAT>(force->special_coul[1]);
+  special_coul[2] = static_cast<KK_FLOAT>(force->special_coul[2]);
+  special_coul[3] = static_cast<KK_FLOAT>(force->special_coul[3]);
+  qqrd2e = static_cast<KK_FLOAT>(force->qqrd2e);
+  newton_pair = force->newton_pair;
+
+  g_ewald_kk = static_cast<KK_FLOAT>(g_ewald);
+
+  // loop over neighbors of my atoms
+
+  copymode = 1;
+
+  if (lmp->kokkos->autotuning && tuner) tuner->tuning_kernel_params();
+
+  EV_FLOAT ev;
+  if (ncoultablebits)
+    ev = pair_compute<PairLJCutCoulLongCSKokkos<DeviceType>,CoulLongTable<1> >
+      (this,(NeighListKokkos<DeviceType>*)list);
+  else
+    ev = pair_compute<PairLJCutCoulLongCSKokkos<DeviceType>,CoulLongTable<0> >
+      (this,(NeighListKokkos<DeviceType>*)list);
+
+  if (eflag) {
+    eng_vdwl += static_cast<double>(ev.evdwl);
+    eng_coul += static_cast<double>(ev.ecoul);
+  }
+
+  if (vflag_global) {
+    virial[0] += static_cast<double>(ev.v[0]);
+    virial[1] += static_cast<double>(ev.v[1]);
+    virial[2] += static_cast<double>(ev.v[2]);
+    virial[3] += static_cast<double>(ev.v[3]);
+    virial[4] += static_cast<double>(ev.v[4]);
+    virial[5] += static_cast<double>(ev.v[5]);
+  }
+
+  if (eflag_atom) {
+    k_eatom.template modify<DeviceType>();
+    k_eatom.sync_host();
+  }
+
+  if (vflag_atom) {
+    k_vatom.template modify<DeviceType>();
+    k_vatom.sync_host();
+  }
+
+  if (vflag_fdotr) pair_virial_fdotr_compute(this);
+
+  copymode = 0;
+}
+
+/* ----------------------------------------------------------------------
+   compute LJ 12-6 pair force between atoms i and j
+   ---------------------------------------------------------------------- */
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+KK_FLOAT PairLJCutCoulLongCSKokkos<DeviceType>::
+compute_fpair(const KK_FLOAT& rsq_in, const int& /*i*/, const int& /*j*/,
+              const int& itype, const int& jtype) const {
+  // r = 0 must stay finite here, exactly as in the CPU style, which adds
+  // EPSILON to rsq before evaluating either term of the pair
+
+  const KK_FLOAT rsq = rsq_in + static_cast<KK_FLOAT>(EPSILON);
+
+  const KK_FLOAT r2inv = static_cast<KK_FLOAT>(1.0) / rsq;
+  const KK_FLOAT r6inv = r2inv*r2inv*r2inv;
+  KK_FLOAT forcelj;
+
+  forcelj = r6inv *
+    ((STACKPARAMS?m_params[itype][jtype].lj1:params(itype,jtype).lj1)*r6inv -
+     (STACKPARAMS?m_params[itype][jtype].lj2:params(itype,jtype).lj2));
+
+  return forcelj*r2inv;
+}
+
+/* ----------------------------------------------------------------------
+   compute coulomb pair force between atoms i and j
+   ---------------------------------------------------------------------- */
+template<class DeviceType>
+template<bool STACKPARAMS,  class Specialisation>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+KK_FLOAT PairLJCutCoulLongCSKokkos<DeviceType>::
+compute_fcoul(const KK_FLOAT& rsq, const int& /*i*/, const int&j,
+              const int& /*itype*/, const int& /*jtype*/, const KK_FLOAT& factor_coul, const KK_FLOAT& qtmp) const {
+  const KK_FLOAT g_ewald_kk = static_cast<KK_FLOAT>(g_ewald);
+  const KK_FLOAT tabinnersq_kk = static_cast<KK_FLOAT>(tabinnersq);
+
+  // r = 0 must stay finite here; the special-bond factor removes the pair
+
+  const KK_FLOAT rsq_cs = rsq + static_cast<KK_FLOAT>(EPSILON);
+
+  if (Specialisation::DoTable && rsq_cs > tabinnersq_kk) {
+    union_int_float_t rsq_lookup;
+    rsq_lookup.f = rsq_cs;
+    const int itable = (rsq_lookup.i & ncoulmask) >> ncoulshiftbits;
+    const KK_FLOAT fraction = ((KK_FLOAT)rsq_lookup.f - d_rtable[itable]) * d_drtable[itable];
+    const KK_FLOAT table = d_ftable[itable] + fraction*d_dftable[itable];
+    KK_FLOAT forcecoul = qtmp*q[j] * table;
+    if (factor_coul < static_cast<KK_FLOAT>(1.0)) {
+      const KK_FLOAT ctable = d_ctable[itable] + fraction*d_dctable[itable];
+      const KK_FLOAT prefactor = qtmp*q[j] * ctable;
+      forcecoul -= (static_cast<KK_FLOAT>(1.0)-factor_coul)*prefactor;
+    }
+    return forcecoul/rsq_cs;
+  } else {
+    const KK_FLOAT r = Kokkos::sqrt(rsq_cs);
+
+    if (factor_coul < static_cast<KK_FLOAT>(1.0)) {
+
+      // a bonded core/shell pair needs the minimal separation EPS_EWALD added
+      // to both the prefactor and the Ewald argument to keep the approximation
+      // valid, and the 1/r^2 scaling adjusted to match
+
+      const KK_FLOAT reps = r + static_cast<KK_FLOAT>(EPS_EWALD);
+      const KK_FLOAT grij = g_ewald_kk * reps;
+      const KK_FLOAT expm2 = Kokkos::exp(-grij*grij);
+      const KK_FLOAT t = static_cast<KK_FLOAT>(1.0) /
+        (static_cast<KK_FLOAT>(1.0) + static_cast<KK_FLOAT>(EWALD_P_CS)*grij);
+      const KK_FLOAT u = static_cast<KK_FLOAT>(1.0) - t;
+      const KK_FLOAT erfc = t * (static_cast<KK_FLOAT>(1.0)+u*(static_cast<KK_FLOAT>(B0)+
+        u*(static_cast<KK_FLOAT>(B1)+u*(static_cast<KK_FLOAT>(B2)+u*(static_cast<KK_FLOAT>(B3)+
+        u*(static_cast<KK_FLOAT>(B4)+u*static_cast<KK_FLOAT>(B5))))))) * expm2;
+      const KK_FLOAT prefactor = qqrd2e * qtmp*q[j] / reps;
+      const KK_FLOAT forcecoul = prefactor * (erfc + static_cast<KK_FLOAT>(EWALD_F)*grij*expm2 -
+                                              (static_cast<KK_FLOAT>(1.0)-factor_coul));
+      return forcecoul / (rsq_cs + static_cast<KK_FLOAT>(EPS_EWALD_SQR));
+
+    } else {
+
+      const KK_FLOAT grij = g_ewald_kk * r;
+      const KK_FLOAT expm2 = Kokkos::exp(-grij*grij);
+      const KK_FLOAT t = static_cast<KK_FLOAT>(1.0) /
+        (static_cast<KK_FLOAT>(1.0) + static_cast<KK_FLOAT>(EWALD_P_CS)*grij);
+      const KK_FLOAT u = static_cast<KK_FLOAT>(1.0) - t;
+      const KK_FLOAT erfc = t * (static_cast<KK_FLOAT>(1.0)+u*(static_cast<KK_FLOAT>(B0)+
+        u*(static_cast<KK_FLOAT>(B1)+u*(static_cast<KK_FLOAT>(B2)+u*(static_cast<KK_FLOAT>(B3)+
+        u*(static_cast<KK_FLOAT>(B4)+u*static_cast<KK_FLOAT>(B5))))))) * expm2;
+      const KK_FLOAT prefactor = qqrd2e * qtmp*q[j] / r;
+      const KK_FLOAT forcecoul = prefactor * (erfc + static_cast<KK_FLOAT>(EWALD_F)*grij*expm2);
+      return forcecoul / rsq_cs;
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   compute LJ 12-6 pair potential energy between atoms i and j
+   ---------------------------------------------------------------------- */
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+KK_FLOAT PairLJCutCoulLongCSKokkos<DeviceType>::
+compute_evdwl(const KK_FLOAT& rsq_in, const int& /*i*/, const int& /*j*/,
+              const int& itype, const int& jtype) const {
+  // r = 0 must stay finite here, exactly as in the CPU style, which adds
+  // EPSILON to rsq before evaluating either term of the pair
+
+  const KK_FLOAT rsq = rsq_in + static_cast<KK_FLOAT>(EPSILON);
+
+  const KK_FLOAT r2inv = static_cast<KK_FLOAT>(1.0) / rsq;
+  const KK_FLOAT r6inv = r2inv*r2inv*r2inv;
+
+  return r6inv*
+    ((STACKPARAMS?m_params[itype][jtype].lj3:params(itype,jtype).lj3)*r6inv
+     - (STACKPARAMS?m_params[itype][jtype].lj4:params(itype,jtype).lj4))
+    -  (STACKPARAMS?m_params[itype][jtype].offset:params(itype,jtype).offset);
+
+}
+
+/* ----------------------------------------------------------------------
+   compute coulomb pair potential energy between atoms i and j
+   ---------------------------------------------------------------------- */
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+KK_FLOAT PairLJCutCoulLongCSKokkos<DeviceType>::
+compute_ecoul(const KK_FLOAT& rsq, const int& /*i*/, const int&j,
+              const int& /*itype*/, const int& /*jtype*/,
+              const KK_FLOAT& factor_coul, const KK_FLOAT& qtmp) const {
+  const KK_FLOAT g_ewald_kk = static_cast<KK_FLOAT>(g_ewald);
+  const KK_FLOAT tabinnersq_kk = static_cast<KK_FLOAT>(tabinnersq);
+
+  const KK_FLOAT rsq_cs = rsq + static_cast<KK_FLOAT>(EPSILON);
+
+  if (Specialisation::DoTable && rsq_cs > tabinnersq_kk) {
+    union_int_float_t rsq_lookup;
+    rsq_lookup.f = rsq_cs;
+    const int itable = (rsq_lookup.i & ncoulmask) >> ncoulshiftbits;
+    const KK_FLOAT fraction = ((KK_FLOAT)rsq_lookup.f - d_rtable[itable]) * d_drtable[itable];
+    const KK_FLOAT table = d_etable[itable] + fraction*d_detable[itable];
+    KK_FLOAT ecoul = qtmp*q[j] * table;
+    if (factor_coul < static_cast<KK_FLOAT>(1.0)) {
+      const KK_FLOAT ctable = d_ctable[itable] + fraction*d_dctable[itable];
+      const KK_FLOAT prefactor = qtmp*q[j] * ctable;
+      ecoul -= (static_cast<KK_FLOAT>(1.0)-factor_coul)*prefactor;
+    }
+    return ecoul;
+  } else {
+    const KK_FLOAT r = Kokkos::sqrt(rsq_cs);
+    const KK_FLOAT reps = (factor_coul < static_cast<KK_FLOAT>(1.0)) ?
+      r + static_cast<KK_FLOAT>(EPS_EWALD) : r;
+    {
+      const KK_FLOAT grij = g_ewald_kk * reps;
+      const KK_FLOAT expm2 = Kokkos::exp(-grij*grij);
+      const KK_FLOAT t = static_cast<KK_FLOAT>(1.0) /
+        (static_cast<KK_FLOAT>(1.0) + static_cast<KK_FLOAT>(EWALD_P_CS)*grij);
+      const KK_FLOAT u = static_cast<KK_FLOAT>(1.0) - t;
+      const KK_FLOAT erfc = t * (static_cast<KK_FLOAT>(1.0)+u*(static_cast<KK_FLOAT>(B0)+
+        u*(static_cast<KK_FLOAT>(B1)+u*(static_cast<KK_FLOAT>(B2)+u*(static_cast<KK_FLOAT>(B3)+
+        u*(static_cast<KK_FLOAT>(B4)+u*static_cast<KK_FLOAT>(B5))))))) * expm2;
+      const KK_FLOAT prefactor = qqrd2e * qtmp*q[j] / reps;
+      KK_FLOAT ecoul = prefactor * erfc;
+      if (factor_coul < static_cast<KK_FLOAT>(1.0))
+        ecoul -= (static_cast<KK_FLOAT>(1.0)-factor_coul)*prefactor;
+      return ecoul;
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLJCutCoulLongCSKokkos<DeviceType>::allocate()
+{
+  PairLJCutCoulLongCS::allocate();
+
+  int n = atom->ntypes;
+  memory->destroy(cutsq);
+  memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
+  d_cutsq = k_cutsq.template view<DeviceType>();
+
+  memory->destroy(cut_ljsq);
+  memoryKK->create_kokkos(k_cut_ljsq,cut_ljsq,n+1,n+1,"pair:cut_ljsq");
+  d_cut_ljsq = k_cut_ljsq.template view<DeviceType>();
+
+  d_cut_coulsq = typename AT::t_kkfloat_2d("pair:cut_coulsq",n+1,n+1);
+
+  k_params = Kokkos::DualView<params_lj_coul**,Kokkos::LayoutRight,DeviceType>("PairLJCutCoulLongCS::params",n+1,n+1);
+  params = k_params.template view<DeviceType>();
+}
+
+template<class DeviceType>
+void PairLJCutCoulLongCSKokkos<DeviceType>::init_tables(double cut_coul, double *cut_respa)
+{
+  Pair::init_tables(cut_coul,cut_respa);
+
+  typedef typename AT::t_kkfloat_1d table_type;
+  typedef HAT::t_kkfloat_1d host_table_type;
+
+  int ntable = 1;
+  for (int i = 0; i < ncoultablebits; i++) ntable *= 2;
+
+  tabinnersq_kk = static_cast<KK_FLOAT>(tabinnersq);
+
+  // Copy rtable and drtable
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+  for (int i = 0; i < ntable; i++) {
+    h_table(i) = static_cast<KK_FLOAT>(rtable[i]);
+  }
+  Kokkos::deep_copy(d_table,h_table);
+  d_rtable = d_table;
+  }
+
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+  for (int i = 0; i < ntable; i++) {
+    h_table(i) = static_cast<KK_FLOAT>(drtable[i]);
+  }
+  Kokkos::deep_copy(d_table,h_table);
+  d_drtable = d_table;
+  }
+
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+
+  // Copy ftable and dftable
+  for (int i = 0; i < ntable; i++) {
+    h_table(i) = static_cast<KK_FLOAT>(ftable[i]);
+  }
+  Kokkos::deep_copy(d_table,h_table);
+  d_ftable = d_table;
+  }
+
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+
+  for (int i = 0; i < ntable; i++) {
+    h_table(i) = static_cast<KK_FLOAT>(dftable[i]);
+  }
+  Kokkos::deep_copy(d_table,h_table);
+  d_dftable = d_table;
+  }
+
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+
+  // Copy ctable and dctable
+  for (int i = 0; i < ntable; i++) {
+    h_table(i) = static_cast<KK_FLOAT>(ctable[i]);
+  }
+  Kokkos::deep_copy(d_table,h_table);
+  d_ctable = d_table;
+  }
+
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+
+  for (int i = 0; i < ntable; i++) {
+    h_table(i) = static_cast<KK_FLOAT>(dctable[i]);
+  }
+  Kokkos::deep_copy(d_table,h_table);
+  d_dctable = d_table;
+  }
+
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+
+  // Copy etable and detable
+  for (int i = 0; i < ntable; i++) {
+    h_table(i) = static_cast<KK_FLOAT>(etable[i]);
+  }
+  Kokkos::deep_copy(d_table,h_table);
+  d_etable = d_table;
+  }
+
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+
+  for (int i = 0; i < ntable; i++) {
+    h_table(i) = static_cast<KK_FLOAT>(detable[i]);
+  }
+  Kokkos::deep_copy(d_table,h_table);
+  d_detable = d_table;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLJCutCoulLongCSKokkos<DeviceType>::init_style()
+{
+  PairLJCutCoulLongCS::init_style();
+
+  Kokkos::deep_copy(d_cut_coulsq,static_cast<KK_FLOAT>(cut_coulsq));
+
+  // error if rRESPA with inner levels
+
+  if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) {
+    int respa = 0;
+    if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
+    if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
+    if (respa)
+      error->all(FLERR,"Cannot use Kokkos pair style with rRESPA inner/middle");
+  }
+
+  // adjust neighbor list request for KOKKOS
+
+  neighflag = lmp->kokkos->neighflag;
+  auto request = neighbor->find_request(this);
+  request->set_kokkos_host(std::is_same_v<DeviceType,LMPHostType> &&
+                           !std::is_same_v<DeviceType,LMPDeviceType>);
+  request->set_kokkos_device(std::is_same_v<DeviceType,LMPDeviceType>);
+  if (neighflag == FULL) request->enable_full();
+
+  if (lmp->kokkos->autotuning > 0 && !tuner) {
+    if (!force->newton_pair)
+      tuner = new TuneKokkos(lmp, TuneKokkos::PAIR, lmp->kokkos->autotuning,
+        2, "pair-lj-cut-coul-long");
+    else
+      error->warning(FLERR,"Autotuner for pair lj/cut/coul/long/cs/kk is disabled with 'newton on'");
+  }
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+double PairLJCutCoulLongCSKokkos<DeviceType>::init_one(int i, int j)
+{
+  double cutone = PairLJCutCoulLongCS::init_one(i,j);
+  double cut_ljsqm = cut_ljsq[i][j];
+
+  k_params.view_host()(i,j).lj1 = static_cast<KK_FLOAT>(lj1[i][j]);
+  k_params.view_host()(i,j).lj2 = static_cast<KK_FLOAT>(lj2[i][j]);
+  k_params.view_host()(i,j).lj3 = static_cast<KK_FLOAT>(lj3[i][j]);
+  k_params.view_host()(i,j).lj4 = static_cast<KK_FLOAT>(lj4[i][j]);
+  k_params.view_host()(i,j).offset = static_cast<KK_FLOAT>(offset[i][j]);
+  k_params.view_host()(i,j).cut_ljsq = static_cast<KK_FLOAT>(cut_ljsqm);
+  k_params.view_host()(i,j).cut_coulsq = static_cast<KK_FLOAT>(cut_coulsq);
+
+  k_params.view_host()(j,i) = k_params.view_host()(i,j);
+  if (i<MAX_TYPES_STACKPARAMS+1 && j<MAX_TYPES_STACKPARAMS+1) {
+    m_params[i][j] = m_params[j][i] = k_params.view_host()(i,j);
+    m_cutsq[j][i] = m_cutsq[i][j] = static_cast<KK_FLOAT>(cutone*cutone);
+    m_cut_ljsq[j][i] = m_cut_ljsq[i][j] = static_cast<KK_FLOAT>(cut_ljsqm);
+    m_cut_coulsq[j][i] = m_cut_coulsq[i][j] = static_cast<KK_FLOAT>(cut_coulsq);
+  }
+
+  k_cutsq.view_host()(i,j) = k_cutsq.view_host()(j,i) = cutone*cutone;
+  k_cutsq.modify_host();
+  k_cut_ljsq.view_host()(i,j) = k_cut_ljsq.view_host()(j,i) = cut_ljsqm;
+  k_cut_ljsq.modify_host();
+  k_params.modify_host();
+
+  return cutone;
+}
+
+namespace LAMMPS_NS {
+template class PairLJCutCoulLongCSKokkos<LMPDeviceType>;
+#ifdef LMP_KOKKOS_GPU
+template class PairLJCutCoulLongCSKokkos<LMPHostType>;
+#endif
+}
+
diff --git a/src/KOKKOS/pair_lj_cut_coul_long_cs_kokkos.h b/src/KOKKOS/pair_lj_cut_coul_long_cs_kokkos.h
new file mode 100644
index 00000000000..a647fa7c41e
--- /dev/null
+++ b/src/KOKKOS/pair_lj_cut_coul_long_cs_kokkos.h
@@ -0,0 +1,153 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+// clang-format off
+PairStyle(lj/cut/coul/long/cs/kk,PairLJCutCoulLongCSKokkos<LMPDeviceType>);
+PairStyle(lj/cut/coul/long/cs/kk/device,PairLJCutCoulLongCSKokkos<LMPDeviceType>);
+PairStyle(lj/cut/coul/long/cs/kk/host,PairLJCutCoulLongCSKokkos<LMPHostType>);
+// clang-format on
+#else
+
+// clang-format off
+#ifndef LMP_PAIR_LJ_CUT_COUL_LONG_CS_KOKKOS_H
+#define LMP_PAIR_LJ_CUT_COUL_LONG_CS_KOKKOS_H
+
+#include "pair_kokkos.h"
+#include "pair_lj_cut_coul_long_cs.h"
+#include "neigh_list_kokkos.h"
+
+namespace LAMMPS_NS {
+
+template<class DeviceType>
+class PairLJCutCoulLongCSKokkos : public PairLJCutCoulLongCS {
+ public:
+  enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF};
+  enum {COUL_FLAG=1};
+  typedef DeviceType device_type;
+  typedef ArrayTypes<DeviceType> AT;
+  PairLJCutCoulLongCSKokkos(class LAMMPS *);
+  ~PairLJCutCoulLongCSKokkos() override;
+
+  class TuneKokkos* tuner;
+
+  void compute(int, int) override;
+
+  void init_tables(double cut_coul, double *cut_respa) override;
+  void init_style() override;
+  double init_one(int, int) override;
+
+ protected:
+  template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  KK_FLOAT compute_fpair(const KK_FLOAT& rsq, const int& i, const int&j,
+                        const int& itype, const int& jtype) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  KK_FLOAT compute_fcoul(const KK_FLOAT& rsq, const int& i, const int&j, const int& itype,
+                        const int& jtype, const KK_FLOAT& factor_coul, const KK_FLOAT& qtmp) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  KK_FLOAT compute_evdwl(const KK_FLOAT& rsq, const int& i, const int&j,
+                        const int& itype, const int& jtype) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  KK_FLOAT compute_ecoul(const KK_FLOAT& rsq, const int& i, const int&j,
+                        const int& itype, const int& jtype, const KK_FLOAT& factor_coul, const KK_FLOAT& qtmp) const;
+
+  Kokkos::DualView<params_lj_coul**,Kokkos::LayoutRight,DeviceType> k_params;
+  typename Kokkos::DualView<params_lj_coul**,
+    Kokkos::LayoutRight,DeviceType>::t_dev_const_um params;
+  // hardwired to space for 12 atom types
+  params_lj_coul m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+
+  KK_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  KK_FLOAT m_cut_ljsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  KK_FLOAT m_cut_coulsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  typename AT::t_kkfloat_1d_3_lr_randomread x;
+  typename AT::t_kkfloat_1d_3_lr c_x;
+  typename AT::t_kkacc_1d_3 f;
+  typename AT::t_int_1d_randomread type;
+  typename AT::t_kkfloat_1d_randomread q;
+
+  DAT::ttransform_kkacc_1d k_eatom;
+  DAT::ttransform_kkacc_1d_6 k_vatom;
+  typename AT::t_kkacc_1d d_eatom;
+  typename AT::t_kkacc_1d_6 d_vatom;
+
+  int newton_pair;
+
+  DAT::ttransform_kkfloat_2d k_cutsq;
+  typename AT::t_kkfloat_2d d_cutsq;
+  DAT::ttransform_kkfloat_2d k_cut_ljsq;
+  typename AT::t_kkfloat_2d d_cut_ljsq;
+  typename AT::t_kkfloat_2d d_cut_coulsq;
+
+  typename AT::t_kkfloat_1d_randomread
+    d_rtable, d_drtable, d_ftable, d_dftable,
+    d_ctable, d_dctable, d_etable, d_detable;
+
+  int neighflag;
+  int nlocal,nall,eflag,vflag;
+
+  KK_FLOAT special_coul[4];
+  KK_FLOAT special_lj[4];
+  KK_FLOAT qqrd2e;
+  KK_FLOAT g_ewald_kk;
+  KK_FLOAT tabinnersq_kk;
+
+  void allocate() override;
+  friend struct PairComputeFunctor<PairLJCutCoulLongCSKokkos,FULL,true,0,CoulLongTable<1>>;
+  friend struct PairComputeFunctor<PairLJCutCoulLongCSKokkos,FULL,true,1,CoulLongTable<1>>;
+  friend struct PairComputeFunctor<PairLJCutCoulLongCSKokkos,HALF,true,0,CoulLongTable<1>>;
+  friend struct PairComputeFunctor<PairLJCutCoulLongCSKokkos,HALFTHREAD,true,0,CoulLongTable<1>>;
+  friend struct PairComputeFunctor<PairLJCutCoulLongCSKokkos,FULL,false,0,CoulLongTable<1>>;
+  friend struct PairComputeFunctor<PairLJCutCoulLongCSKokkos,FULL,false,1,CoulLongTable<1>>;
+  friend struct PairComputeFunctor<PairLJCutCoulLongCSKokkos,HALF,false,0,CoulLongTable<1>>;
+  friend struct PairComputeFunctor<PairLJCutCoulLongCSKokkos,HALFTHREAD,false,0,CoulLongTable<1>>;
+  friend EV_FLOAT pair_compute_neighlist<PairLJCutCoulLongCSKokkos,FULL,0,CoulLongTable<1>>(PairLJCutCoulLongCSKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairLJCutCoulLongCSKokkos,FULL,1,CoulLongTable<1>>(PairLJCutCoulLongCSKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairLJCutCoulLongCSKokkos,HALF,0,CoulLongTable<1>>(PairLJCutCoulLongCSKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairLJCutCoulLongCSKokkos,HALFTHREAD,0,CoulLongTable<1>>(PairLJCutCoulLongCSKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute<PairLJCutCoulLongCSKokkos,CoulLongTable<1>>(PairLJCutCoulLongCSKokkos*,
+                                                            NeighListKokkos<DeviceType>*);
+  friend struct PairComputeFunctor<PairLJCutCoulLongCSKokkos,FULL,true,0,CoulLongTable<0>>;
+  friend struct PairComputeFunctor<PairLJCutCoulLongCSKokkos,FULL,true,1,CoulLongTable<0>>;
+  friend struct PairComputeFunctor<PairLJCutCoulLongCSKokkos,HALF,true,0,CoulLongTable<0>>;
+  friend struct PairComputeFunctor<PairLJCutCoulLongCSKokkos,HALFTHREAD,true,0,CoulLongTable<0>>;
+  friend struct PairComputeFunctor<PairLJCutCoulLongCSKokkos,FULL,false,0,CoulLongTable<0>>;
+  friend struct PairComputeFunctor<PairLJCutCoulLongCSKokkos,FULL,false,1,CoulLongTable<0>>;
+  friend struct PairComputeFunctor<PairLJCutCoulLongCSKokkos,HALF,false,0,CoulLongTable<0>>;
+  friend struct PairComputeFunctor<PairLJCutCoulLongCSKokkos,HALFTHREAD,false,0,CoulLongTable<0>>;
+  friend EV_FLOAT pair_compute_neighlist<PairLJCutCoulLongCSKokkos,FULL,0,CoulLongTable<0>>(PairLJCutCoulLongCSKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairLJCutCoulLongCSKokkos,FULL,1,CoulLongTable<0>>(PairLJCutCoulLongCSKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairLJCutCoulLongCSKokkos,HALF,0,CoulLongTable<0>>(PairLJCutCoulLongCSKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairLJCutCoulLongCSKokkos,HALFTHREAD,0,CoulLongTable<0>>(PairLJCutCoulLongCSKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute<PairLJCutCoulLongCSKokkos,CoulLongTable<0>>(PairLJCutCoulLongCSKokkos*,
+                                                            NeighListKokkos<DeviceType>*);
+  friend void pair_virial_fdotr_compute<PairLJCutCoulLongCSKokkos>(PairLJCutCoulLongCSKokkos*);
+
+};
+
+}
+
+#endif
+#endif
+
diff --git a/src/KOKKOS/pair_lj_cut_coul_long_soft_kokkos.cpp b/src/KOKKOS/pair_lj_cut_coul_long_soft_kokkos.cpp
new file mode 100644
index 00000000000..3cff7339465
--- /dev/null
+++ b/src/KOKKOS/pair_lj_cut_coul_long_soft_kokkos.cpp
@@ -0,0 +1,366 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "pair_lj_cut_coul_long_soft_kokkos.h"
+
+#include "atom_kokkos.h"
+#include "atom_masks.h"
+#include "error.h"
+#include "ewald_const.h"
+#include "force.h"
+#include "kokkos.h"
+#include "memory_kokkos.h"
+#include "neigh_request.h"
+#include "neighbor.h"
+#include "respa.h"
+#include "update.h"
+
+#include <cmath>
+
+using namespace LAMMPS_NS;
+using namespace EwaldConst;
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairLJCutCoulLongSoftKokkos<DeviceType>::PairLJCutCoulLongSoftKokkos(LAMMPS *lmp):PairLJCutCoulLongSoft(lmp)
+{
+  respa_enable = 0;
+
+  kokkosable = 1;
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = X_MASK | F_MASK | TYPE_MASK | Q_MASK | ENERGY_MASK | VIRIAL_MASK;
+  datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairLJCutCoulLongSoftKokkos<DeviceType>::~PairLJCutCoulLongSoftKokkos()
+{
+  if (copymode) return;
+
+  if (allocated) {
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->destroy_kokkos(k_cutsq,cutsq);
+    memoryKK->destroy_kokkos(k_cut_ljsq,cut_ljsq);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLJCutCoulLongSoftKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
+{
+  eflag = eflag_in;
+  vflag = vflag_in;
+
+  if (neighflag == FULL) no_virial_fdotr_compute = 1;
+
+  ev_init(eflag,vflag,0);
+
+  // reallocate per-atom arrays if necessary
+
+  if (eflag_atom) {
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+    d_eatom = k_eatom.view<DeviceType>();
+  }
+  if (vflag_atom) {
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,"pair:vatom");
+    d_vatom = k_vatom.view<DeviceType>();
+  }
+
+  atomKK->sync(execution_space,datamask_read);
+  k_cutsq.template sync<DeviceType>();
+  k_cut_ljsq.template sync<DeviceType>();
+  k_params.template sync<DeviceType>();
+  if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
+  else atomKK->modified(execution_space,F_MASK);
+
+  x = atomKK->k_x.view<DeviceType>();
+  c_x = atomKK->k_x.view<DeviceType>();
+  f = atomKK->k_f.view<DeviceType>();
+  q = atomKK->k_q.view<DeviceType>();
+  type = atomKK->k_type.view<DeviceType>();
+  nlocal = atom->nlocal;
+  nall = atom->nlocal + atom->nghost;
+  special_lj[0] = static_cast<KK_FLOAT>(force->special_lj[0]);
+  special_lj[1] = static_cast<KK_FLOAT>(force->special_lj[1]);
+  special_lj[2] = static_cast<KK_FLOAT>(force->special_lj[2]);
+  special_lj[3] = static_cast<KK_FLOAT>(force->special_lj[3]);
+  special_coul[0] = static_cast<KK_FLOAT>(force->special_coul[0]);
+  special_coul[1] = static_cast<KK_FLOAT>(force->special_coul[1]);
+  special_coul[2] = static_cast<KK_FLOAT>(force->special_coul[2]);
+  special_coul[3] = static_cast<KK_FLOAT>(force->special_coul[3]);
+  qqrd2e = static_cast<KK_FLOAT>(force->qqrd2e);
+  g_ewald_kk = static_cast<KK_FLOAT>(g_ewald);
+  newton_pair = force->newton_pair;
+
+  // loop over neighbors of my atoms
+
+  EV_FLOAT ev = pair_compute<PairLJCutCoulLongSoftKokkos<DeviceType>,void >
+    (this,(NeighListKokkos<DeviceType>*)list);
+
+  if (eflag) {
+    eng_vdwl += static_cast<double>(ev.evdwl);
+    eng_coul += static_cast<double>(ev.ecoul);
+  }
+  if (vflag_global) {
+    virial[0] += static_cast<double>(ev.v[0]);
+    virial[1] += static_cast<double>(ev.v[1]);
+    virial[2] += static_cast<double>(ev.v[2]);
+    virial[3] += static_cast<double>(ev.v[3]);
+    virial[4] += static_cast<double>(ev.v[4]);
+    virial[5] += static_cast<double>(ev.v[5]);
+  }
+
+  if (eflag_atom) {
+    k_eatom.template modify<DeviceType>();
+    k_eatom.sync_host();
+  }
+
+  if (vflag_atom) {
+    k_vatom.template modify<DeviceType>();
+    k_vatom.sync_host();
+  }
+
+  if (vflag_fdotr) pair_virial_fdotr_compute(this);
+
+}
+
+/* ----------------------------------------------------------------------
+   compute LJ 12-6 pair force between atoms i and j
+   ---------------------------------------------------------------------- */
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+KK_FLOAT PairLJCutCoulLongSoftKokkos<DeviceType>::
+compute_fpair(const KK_FLOAT& rsq, const int& /*i*/, const int& /*j*/,
+              const int& itype, const int& jtype) const {
+  if (rsq >= (STACKPARAMS?m_params[itype][jtype].cut_ljsq:params(itype,jtype).cut_ljsq))
+    return static_cast<KK_FLOAT>(0.0);
+
+  const KK_FLOAT lj1 = (STACKPARAMS?m_params[itype][jtype].lj1:params(itype,jtype).lj1);
+  const KK_FLOAT lj2 = (STACKPARAMS?m_params[itype][jtype].lj2:params(itype,jtype).lj2);
+  const KK_FLOAT lj3 = (STACKPARAMS?m_params[itype][jtype].lj3:params(itype,jtype).lj3);
+  const KK_FLOAT eps = (STACKPARAMS?m_params[itype][jtype].epsilon:params(itype,jtype).epsilon);
+
+  const KK_FLOAT r4sig6 = rsq*rsq / lj2;
+  const KK_FLOAT denlj = lj3 + rsq*r4sig6;
+
+  return lj1 * eps * (static_cast<KK_FLOAT>(48.0)*r4sig6/(denlj*denlj*denlj) -
+                      static_cast<KK_FLOAT>(24.0)*r4sig6/(denlj*denlj));
+}
+
+/* ----------------------------------------------------------------------
+   compute coulomb pair force between atoms i and j
+   ---------------------------------------------------------------------- */
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+KK_FLOAT PairLJCutCoulLongSoftKokkos<DeviceType>::
+compute_fcoul(const KK_FLOAT& rsq, const int& /*i*/, const int&j,
+              const int& itype, const int& jtype,
+              const KK_FLOAT& factor_coul, const KK_FLOAT& qtmp) const {
+  if (rsq >= (STACKPARAMS?m_params[itype][jtype].cut_coulsq:params(itype,jtype).cut_coulsq))
+    return static_cast<KK_FLOAT>(0.0);
+
+  const KK_FLOAT lj1 = (STACKPARAMS?m_params[itype][jtype].lj1:params(itype,jtype).lj1);
+  const KK_FLOAT lj4 = (STACKPARAMS?m_params[itype][jtype].lj4:params(itype,jtype).lj4);
+
+  const KK_FLOAT r = Kokkos::sqrt(rsq);
+  const KK_FLOAT grij = g_ewald_kk * r;
+  const KK_FLOAT expm2 = Kokkos::exp(-grij*grij);
+  const KK_FLOAT t = static_cast<KK_FLOAT>(1.0) /
+    (static_cast<KK_FLOAT>(1.0) + static_cast<KK_FLOAT>(EWALD_P)*grij);
+  const KK_FLOAT erfc = t * (static_cast<KK_FLOAT>(A1)+t*(static_cast<KK_FLOAT>(A2)+
+    t*(static_cast<KK_FLOAT>(A3)+t*(static_cast<KK_FLOAT>(A4)+t*static_cast<KK_FLOAT>(A5))))) * expm2;
+
+  const KK_FLOAT denc = Kokkos::sqrt(lj4 + rsq);
+  const KK_FLOAT prefactor = qqrd2e * lj1 * qtmp * q(j) / (denc*denc*denc);
+
+  KK_FLOAT forcecoul = prefactor * (erfc + static_cast<KK_FLOAT>(EWALD_F)*grij*expm2);
+  if (factor_coul < static_cast<KK_FLOAT>(1.0))
+    forcecoul -= (static_cast<KK_FLOAT>(1.0)-factor_coul)*prefactor;
+
+  return forcecoul;
+}
+
+/* ----------------------------------------------------------------------
+   compute LJ 12-6 pair potential energy between atoms i and j
+   ---------------------------------------------------------------------- */
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+KK_FLOAT PairLJCutCoulLongSoftKokkos<DeviceType>::
+compute_evdwl(const KK_FLOAT& rsq, const int& /*i*/, const int& /*j*/,
+              const int& itype, const int& jtype) const {
+  if (rsq >= (STACKPARAMS?m_params[itype][jtype].cut_ljsq:params(itype,jtype).cut_ljsq))
+    return static_cast<KK_FLOAT>(0.0);
+
+  const KK_FLOAT lj1 = (STACKPARAMS?m_params[itype][jtype].lj1:params(itype,jtype).lj1);
+  const KK_FLOAT lj2 = (STACKPARAMS?m_params[itype][jtype].lj2:params(itype,jtype).lj2);
+  const KK_FLOAT lj3 = (STACKPARAMS?m_params[itype][jtype].lj3:params(itype,jtype).lj3);
+  const KK_FLOAT eps = (STACKPARAMS?m_params[itype][jtype].epsilon:params(itype,jtype).epsilon);
+
+  const KK_FLOAT r4sig6 = rsq*rsq / lj2;
+  const KK_FLOAT denlj = lj3 + rsq*r4sig6;
+
+  return lj1 * static_cast<KK_FLOAT>(4.0) * eps *
+    (static_cast<KK_FLOAT>(1.0)/(denlj*denlj) - static_cast<KK_FLOAT>(1.0)/denlj) -
+    (STACKPARAMS?m_params[itype][jtype].offset:params(itype,jtype).offset);
+}
+
+/* ----------------------------------------------------------------------
+   compute coulomb pair potential energy between atoms i and j
+   ---------------------------------------------------------------------- */
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+KK_FLOAT PairLJCutCoulLongSoftKokkos<DeviceType>::
+compute_ecoul(const KK_FLOAT& rsq, const int& /*i*/, const int&j,
+              const int& itype, const int& jtype,
+              const KK_FLOAT& factor_coul, const KK_FLOAT& qtmp) const {
+  if (rsq >= (STACKPARAMS?m_params[itype][jtype].cut_coulsq:params(itype,jtype).cut_coulsq))
+    return static_cast<KK_FLOAT>(0.0);
+
+  const KK_FLOAT lj1 = (STACKPARAMS?m_params[itype][jtype].lj1:params(itype,jtype).lj1);
+  const KK_FLOAT lj4 = (STACKPARAMS?m_params[itype][jtype].lj4:params(itype,jtype).lj4);
+
+  const KK_FLOAT r = Kokkos::sqrt(rsq);
+  const KK_FLOAT grij = g_ewald_kk * r;
+  const KK_FLOAT expm2 = Kokkos::exp(-grij*grij);
+  const KK_FLOAT t = static_cast<KK_FLOAT>(1.0) /
+    (static_cast<KK_FLOAT>(1.0) + static_cast<KK_FLOAT>(EWALD_P)*grij);
+  const KK_FLOAT erfc = t * (static_cast<KK_FLOAT>(A1)+t*(static_cast<KK_FLOAT>(A2)+
+    t*(static_cast<KK_FLOAT>(A3)+t*(static_cast<KK_FLOAT>(A4)+t*static_cast<KK_FLOAT>(A5))))) * expm2;
+
+  const KK_FLOAT denc = Kokkos::sqrt(lj4 + rsq);
+  const KK_FLOAT prefactor = qqrd2e * lj1 * qtmp * q(j) / denc;
+
+  KK_FLOAT ecoul = prefactor*erfc;
+  if (factor_coul < static_cast<KK_FLOAT>(1.0))
+    ecoul -= (static_cast<KK_FLOAT>(1.0)-factor_coul)*prefactor;
+
+  return ecoul;
+}
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLJCutCoulLongSoftKokkos<DeviceType>::allocate()
+{
+  PairLJCutCoulLongSoft::allocate();
+
+  int n = atom->ntypes;
+  memory->destroy(cutsq);
+  memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
+  d_cutsq = k_cutsq.template view<DeviceType>();
+  memory->destroy(cut_ljsq);
+  memoryKK->create_kokkos(k_cut_ljsq,cut_ljsq,n+1,n+1,"pair:cut_ljsq");
+  d_cut_ljsq = k_cut_ljsq.template view<DeviceType>();
+  d_cut_coulsq = typename AT::t_kkfloat_2d("pair:cut_coulsq",n+1,n+1);
+  k_params = Kokkos::DualView<params_lj_coul_soft**,Kokkos::LayoutRight,DeviceType>("PairLJCutCoulLongSoft::params",n+1,n+1);
+  params = k_params.template view<DeviceType>();
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLJCutCoulLongSoftKokkos<DeviceType>::init_style()
+{
+  PairLJCutCoulLongSoft::init_style();
+
+  // error if rRESPA with inner levels
+
+  if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) {
+    int respa = 0;
+    if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
+    if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
+    if (respa)
+      error->all(FLERR,"Cannot use Kokkos pair style with rRESPA inner/middle");
+  }
+
+  // adjust neighbor list request for KOKKOS
+
+  neighflag = lmp->kokkos->neighflag;
+  auto request = neighbor->find_request(this);
+  request->set_kokkos_host(std::is_same_v<DeviceType,LMPHostType> &&
+                           !std::is_same_v<DeviceType,LMPDeviceType>);
+  request->set_kokkos_device(std::is_same_v<DeviceType,LMPDeviceType>);
+  if (neighflag == FULL) request->enable_full();
+
+  // the Coulomb cutoff is a single global value, not one per type pair
+
+  Kokkos::deep_copy(d_cut_coulsq,static_cast<KK_FLOAT>(cut_coulsq));
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+double PairLJCutCoulLongSoftKokkos<DeviceType>::init_one(int i, int j)
+{
+  double cutone = PairLJCutCoulLongSoft::init_one(i,j);
+  double cut_ljsqm = cut_ljsq[i][j];
+  double cut_coulsqm = cut_coulsq;
+
+  k_params.view_host()(i,j).lj1 = static_cast<KK_FLOAT>(lj1[i][j]);
+  k_params.view_host()(i,j).lj2 = static_cast<KK_FLOAT>(lj2[i][j]);
+  k_params.view_host()(i,j).lj3 = static_cast<KK_FLOAT>(lj3[i][j]);
+  k_params.view_host()(i,j).lj4 = static_cast<KK_FLOAT>(lj4[i][j]);
+  k_params.view_host()(i,j).epsilon = static_cast<KK_FLOAT>(epsilon[i][j]);
+  k_params.view_host()(i,j).offset = static_cast<KK_FLOAT>(offset[i][j]);
+  k_params.view_host()(i,j).cut_ljsq = static_cast<KK_FLOAT>(cut_ljsqm);
+  k_params.view_host()(i,j).cut_coulsq = static_cast<KK_FLOAT>(cut_coulsqm);
+
+  k_params.view_host()(j,i) = k_params.view_host()(i,j);
+  if (i<MAX_TYPES_STACKPARAMS+1 && j<MAX_TYPES_STACKPARAMS+1) {
+    m_params[i][j] = m_params[j][i] = k_params.view_host()(i,j);
+    m_cutsq[j][i] = m_cutsq[i][j] = static_cast<KK_FLOAT>(cutone*cutone);
+    m_cut_ljsq[j][i] = m_cut_ljsq[i][j] = static_cast<KK_FLOAT>(cut_ljsqm);
+    m_cut_coulsq[j][i] = m_cut_coulsq[i][j] = static_cast<KK_FLOAT>(cut_coulsqm);
+  }
+
+  k_cutsq.view_host()(i,j) = k_cutsq.view_host()(j,i) = cutone*cutone;
+  k_cutsq.modify_host();
+  k_cut_ljsq.view_host()(i,j) = k_cut_ljsq.view_host()(j,i) = cut_ljsqm;
+  k_cut_ljsq.modify_host();
+  k_params.modify_host();
+
+  return cutone;
+}
+
+
+
+namespace LAMMPS_NS {
+template class PairLJCutCoulLongSoftKokkos<LMPDeviceType>;
+#ifdef LMP_KOKKOS_GPU
+template class PairLJCutCoulLongSoftKokkos<LMPHostType>;
+#endif
+}
+
diff --git a/src/KOKKOS/pair_lj_cut_coul_long_soft_kokkos.h b/src/KOKKOS/pair_lj_cut_coul_long_soft_kokkos.h
new file mode 100644
index 00000000000..1840b49707d
--- /dev/null
+++ b/src/KOKKOS/pair_lj_cut_coul_long_soft_kokkos.h
@@ -0,0 +1,144 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+// clang-format off
+PairStyle(lj/cut/coul/long/soft/kk,PairLJCutCoulLongSoftKokkos<LMPDeviceType>);
+PairStyle(lj/cut/coul/long/soft/kk/device,PairLJCutCoulLongSoftKokkos<LMPDeviceType>);
+PairStyle(lj/cut/coul/long/soft/kk/host,PairLJCutCoulLongSoftKokkos<LMPHostType>);
+// clang-format on
+#else
+
+// clang-format off
+#ifndef LMP_PAIR_LJ_CUT_COUL_LONG_SOFT_KOKKOS_H
+#define LMP_PAIR_LJ_CUT_COUL_LONG_SOFT_KOKKOS_H
+
+#include "pair_kokkos.h"
+#include "pair_lj_cut_coul_long_soft.h"
+#include "neigh_list_kokkos.h"
+
+namespace LAMMPS_NS {
+
+template<class DeviceType>
+class PairLJCutCoulLongSoftKokkos : public PairLJCutCoulLongSoft {
+ public:
+  enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF};
+  enum {COUL_FLAG=1};
+  typedef DeviceType device_type;
+  typedef ArrayTypes<DeviceType> AT;
+  PairLJCutCoulLongSoftKokkos(class LAMMPS *);
+  ~PairLJCutCoulLongSoftKokkos() override;
+
+  void compute(int, int) override;
+
+  void init_style() override;
+  double init_one(int, int) override;
+
+  // like the shared params_lj_coul, plus the epsilon the soft-core form needs
+
+  struct params_lj_coul_soft {
+// NOLINTNEXTLINE
+    KOKKOS_INLINE_FUNCTION
+    params_lj_coul_soft() {cut_ljsq=0;cut_coulsq=0;lj1=0;lj2=0;lj3=0;lj4=0;epsilon=0;offset=0;};
+// NOLINTNEXTLINE
+    KOKKOS_INLINE_FUNCTION
+    params_lj_coul_soft(int /*i*/) {cut_ljsq=0;cut_coulsq=0;lj1=0;lj2=0;lj3=0;lj4=0;epsilon=0;offset=0;};
+    KK_FLOAT cut_ljsq,cut_coulsq,lj1,lj2,lj3,lj4,epsilon,offset;
+  };
+
+ protected:
+  template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  KK_FLOAT compute_fpair(const KK_FLOAT& rsq, const int& i, const int&j,
+                        const int& itype, const int& jtype) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  KK_FLOAT compute_fcoul(const KK_FLOAT& rsq, const int& i, const int&j,
+                        const int& itype, const int& jtype, const KK_FLOAT& factor_coul, const KK_FLOAT& qtmp) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  KK_FLOAT compute_evdwl(const KK_FLOAT& rsq, const int& i, const int&j,
+                        const int& itype, const int& jtype) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  KK_FLOAT compute_ecoul(const KK_FLOAT& rsq, const int& i, const int&j,
+                        const int& itype, const int& jtype, const KK_FLOAT& factor_coul, const KK_FLOAT& qtmp) const;
+
+  Kokkos::DualView<params_lj_coul_soft**,Kokkos::LayoutRight,DeviceType> k_params;
+  typename Kokkos::DualView<params_lj_coul_soft**,
+    Kokkos::LayoutRight,DeviceType>::t_dev_const_um params;
+  // hardwired to space for 12 atom types
+  params_lj_coul_soft m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+
+  KK_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  KK_FLOAT m_cut_ljsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  KK_FLOAT m_cut_coulsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  typename AT::t_kkfloat_1d_3_lr_randomread x;
+  typename AT::t_kkfloat_1d_3_lr c_x;
+  typename AT::t_kkacc_1d_3 f;
+  typename AT::t_int_1d_randomread type;
+  typename AT::t_kkfloat_1d_randomread q;
+
+  DAT::ttransform_kkacc_1d k_eatom;
+  DAT::ttransform_kkacc_1d_6 k_vatom;
+  typename AT::t_kkacc_1d d_eatom;
+  typename AT::t_kkacc_1d_6 d_vatom;
+
+  int newton_pair;
+
+  DAT::ttransform_kkfloat_2d k_cutsq;
+  typename AT::t_kkfloat_2d d_cutsq;
+  DAT::ttransform_kkfloat_2d k_cut_ljsq;
+  typename AT::t_kkfloat_2d d_cut_ljsq;
+  typename AT::t_kkfloat_2d d_cut_coulsq;
+
+
+  int neighflag;
+  int nlocal,nall,eflag,vflag;
+
+  KK_FLOAT special_coul[4];
+  KK_FLOAT special_lj[4];
+  KK_FLOAT qqrd2e;
+  KK_FLOAT g_ewald_kk;
+
+  void allocate() override;
+  friend struct PairComputeFunctor<PairLJCutCoulLongSoftKokkos,FULL,true,0>;
+  friend struct PairComputeFunctor<PairLJCutCoulLongSoftKokkos,FULL,true,1>;
+  friend struct PairComputeFunctor<PairLJCutCoulLongSoftKokkos,HALF,true>;
+  friend struct PairComputeFunctor<PairLJCutCoulLongSoftKokkos,HALFTHREAD,true>;
+  friend struct PairComputeFunctor<PairLJCutCoulLongSoftKokkos,FULL,false,0>;
+  friend struct PairComputeFunctor<PairLJCutCoulLongSoftKokkos,FULL,false,1>;
+  friend struct PairComputeFunctor<PairLJCutCoulLongSoftKokkos,HALF,false>;
+  friend struct PairComputeFunctor<PairLJCutCoulLongSoftKokkos,HALFTHREAD,false>;
+  friend EV_FLOAT pair_compute_neighlist<PairLJCutCoulLongSoftKokkos,FULL,0>(PairLJCutCoulLongSoftKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairLJCutCoulLongSoftKokkos,FULL,1>(PairLJCutCoulLongSoftKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairLJCutCoulLongSoftKokkos,HALF>(PairLJCutCoulLongSoftKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairLJCutCoulLongSoftKokkos,HALFTHREAD>(PairLJCutCoulLongSoftKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute<PairLJCutCoulLongSoftKokkos,void>(PairLJCutCoulLongSoftKokkos*,
+                                                            NeighListKokkos<DeviceType>*);
+  friend void pair_virial_fdotr_compute<PairLJCutCoulLongSoftKokkos>(PairLJCutCoulLongSoftKokkos*);
+
+};
+
+}
+
+#endif
+#endif
+
diff --git a/src/KOKKOS/pair_lj_cut_kokkos.cpp b/src/KOKKOS/pair_lj_cut_kokkos.cpp
index 417fec182e0..e69f52bff7b 100644
--- a/src/KOKKOS/pair_lj_cut_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_cut_kokkos.cpp
@@ -141,14 +141,21 @@ template<bool STACKPARAMS, class Specialisation>
 KOKKOS_INLINE_FUNCTION
 KK_FLOAT PairLJCutKokkos<DeviceType>::
 compute_fpair(const KK_FLOAT &rsq, const int &, const int &, const int &itype, const int &jtype) const {
+
   const KK_FLOAT r2inv = static_cast<KK_FLOAT>(1.0) / rsq;
   const KK_FLOAT r6inv = r2inv*r2inv*r2inv;
 
-  const KK_FLOAT forcelj = r6inv *
-    ((STACKPARAMS?m_params[itype][jtype].lj1:params(itype,jtype).lj1)*r6inv -
-     (STACKPARAMS?m_params[itype][jtype].lj2:params(itype,jtype).lj2));
+  KK_FLOAT lj1, lj2;
+  if constexpr (STACKPARAMS) {
+    lj1 = m_params[itype][jtype].lj1;
+    lj2 = m_params[itype][jtype].lj2;
+  } else {
+    lj1 = params(itype,jtype).lj1;
+    lj2 = params(itype,jtype).lj2;
+  }
+
+  return r6inv * Kokkos::fma(lj1, r6inv, -lj2) * r2inv;
 
-  return forcelj*r2inv;
 }
 
 template<class DeviceType>
@@ -157,12 +164,23 @@ template<bool STACKPARAMS, class Specialisation>
 KOKKOS_INLINE_FUNCTION
 KK_FLOAT PairLJCutKokkos<DeviceType>::
 compute_evdwl(const KK_FLOAT &rsq, const int &, const int &, const int &itype, const int &jtype) const {
+
   const KK_FLOAT r2inv = static_cast<KK_FLOAT>(1.0) / rsq;
   const KK_FLOAT r6inv = r2inv*r2inv*r2inv;
 
-  return r6inv*((STACKPARAMS?m_params[itype][jtype].lj3:params(itype,jtype).lj3)*r6inv -
-                (STACKPARAMS?m_params[itype][jtype].lj4:params(itype,jtype).lj4)) -
-                (STACKPARAMS?m_params[itype][jtype].offset:params(itype,jtype).offset);
+  KK_FLOAT lj3, lj4, offset;
+  if constexpr (STACKPARAMS) {
+    lj3 = m_params[itype][jtype].lj3;
+    lj4 = m_params[itype][jtype].lj4;
+    offset = m_params[itype][jtype].offset;
+  } else {
+    lj3 = params(itype,jtype).lj3;
+    lj4 = params(itype,jtype).lj4;
+    offset = params(itype,jtype).offset;
+  }
+
+  return Kokkos::fma(r6inv, Kokkos::fma(lj3, r6inv, -lj4), -offset);
+
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/KOKKOS/pair_lj_cut_soft_kokkos.cpp b/src/KOKKOS/pair_lj_cut_soft_kokkos.cpp
new file mode 100644
index 00000000000..98e2fe63d6b
--- /dev/null
+++ b/src/KOKKOS/pair_lj_cut_soft_kokkos.cpp
@@ -0,0 +1,252 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "pair_lj_cut_soft_kokkos.h"
+
+#include "atom_kokkos.h"
+#include "atom_masks.h"
+#include "error.h"
+#include "force.h"
+#include "kokkos.h"
+#include "memory_kokkos.h"
+#include "neigh_request.h"
+#include "neighbor.h"
+#include "respa.h"
+#include "update.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairLJCutSoftKokkos<DeviceType>::PairLJCutSoftKokkos(LAMMPS *lmp) : PairLJCutSoft(lmp)
+{
+  respa_enable = 0;
+
+  kokkosable = 1;
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK;
+  datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairLJCutSoftKokkos<DeviceType>::~PairLJCutSoftKokkos()
+{
+  if (copymode) return;
+
+  if (allocated) {
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->destroy_kokkos(k_cutsq,cutsq);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLJCutSoftKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
+{
+  eflag = eflag_in;
+  vflag = vflag_in;
+
+  if (neighflag == FULL) no_virial_fdotr_compute = 1;
+
+  ev_init(eflag,vflag,0);
+
+  // reallocate per-atom arrays if necessary
+
+  if (eflag_atom) {
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+    d_eatom = k_eatom.view<DeviceType>();
+  }
+  if (vflag_atom) {
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,"pair:vatom");
+    d_vatom = k_vatom.view<DeviceType>();
+  }
+
+  atomKK->sync(execution_space,datamask_read);
+  k_cutsq.template sync<DeviceType>();
+  k_params.template sync<DeviceType>();
+  if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
+  else atomKK->modified(execution_space,F_MASK);
+
+  x = atomKK->k_x.view<DeviceType>();
+  c_x = atomKK->k_x.view<DeviceType>();
+  f = atomKK->k_f.view<DeviceType>();
+  type = atomKK->k_type.view<DeviceType>();
+  nlocal = atom->nlocal;
+  nall = atom->nlocal + atom->nghost;
+  newton_pair = force->newton_pair;
+  special_lj[0] = static_cast<KK_FLOAT>(force->special_lj[0]);
+  special_lj[1] = static_cast<KK_FLOAT>(force->special_lj[1]);
+  special_lj[2] = static_cast<KK_FLOAT>(force->special_lj[2]);
+  special_lj[3] = static_cast<KK_FLOAT>(force->special_lj[3]);
+
+  // loop over neighbors of my atoms
+
+  copymode = 1;
+
+  EV_FLOAT ev = pair_compute<PairLJCutSoftKokkos<DeviceType>,void >(this,(NeighListKokkos<DeviceType>*)list);
+
+  if (eflag_global) eng_vdwl += static_cast<double>(ev.evdwl);
+  if (vflag_global) {
+    virial[0] += static_cast<double>(ev.v[0]);
+    virial[1] += static_cast<double>(ev.v[1]);
+    virial[2] += static_cast<double>(ev.v[2]);
+    virial[3] += static_cast<double>(ev.v[3]);
+    virial[4] += static_cast<double>(ev.v[4]);
+    virial[5] += static_cast<double>(ev.v[5]);
+  }
+
+  if (eflag_atom) {
+    k_eatom.template modify<DeviceType>();
+    k_eatom.sync_host();
+  }
+
+  if (vflag_atom) {
+    k_vatom.template modify<DeviceType>();
+    k_vatom.sync_host();
+  }
+
+  if (vflag_fdotr) pair_virial_fdotr_compute(this);
+
+  copymode = 0;
+}
+
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+KK_FLOAT PairLJCutSoftKokkos<DeviceType>::
+compute_fpair(const KK_FLOAT &rsq, const int &, const int &, const int &itype, const int &jtype) const {
+  const KK_FLOAT lj1 = (STACKPARAMS?m_params[itype][jtype].lj1:params(itype,jtype).lj1);
+  const KK_FLOAT lj2 = (STACKPARAMS?m_params[itype][jtype].lj2:params(itype,jtype).lj2);
+  const KK_FLOAT lj3 = (STACKPARAMS?m_params[itype][jtype].lj3:params(itype,jtype).lj3);
+  const KK_FLOAT eps = (STACKPARAMS?m_params[itype][jtype].epsilon:params(itype,jtype).epsilon);
+
+  const KK_FLOAT r4sig6 = rsq*rsq / lj2;
+  const KK_FLOAT denlj = lj3 + rsq*r4sig6;
+
+  // already a force/r quantity, as in the base style
+
+  return lj1 * eps * (static_cast<KK_FLOAT>(48.0)*r4sig6/(denlj*denlj*denlj) -
+                      static_cast<KK_FLOAT>(24.0)*r4sig6/(denlj*denlj));
+}
+
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+KK_FLOAT PairLJCutSoftKokkos<DeviceType>::
+compute_evdwl(const KK_FLOAT &rsq, const int &, const int &, const int &itype, const int &jtype) const {
+  const KK_FLOAT lj1 = (STACKPARAMS?m_params[itype][jtype].lj1:params(itype,jtype).lj1);
+  const KK_FLOAT lj2 = (STACKPARAMS?m_params[itype][jtype].lj2:params(itype,jtype).lj2);
+  const KK_FLOAT lj3 = (STACKPARAMS?m_params[itype][jtype].lj3:params(itype,jtype).lj3);
+  const KK_FLOAT eps = (STACKPARAMS?m_params[itype][jtype].epsilon:params(itype,jtype).epsilon);
+
+  const KK_FLOAT r4sig6 = rsq*rsq / lj2;
+  const KK_FLOAT denlj = lj3 + rsq*r4sig6;
+
+  return lj1 * static_cast<KK_FLOAT>(4.0) * eps *
+    (static_cast<KK_FLOAT>(1.0)/(denlj*denlj) - static_cast<KK_FLOAT>(1.0)/denlj) -
+    (STACKPARAMS?m_params[itype][jtype].offset:params(itype,jtype).offset);
+}
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLJCutSoftKokkos<DeviceType>::allocate()
+{
+  PairLJCutSoft::allocate();
+
+  int n = atom->ntypes;
+  memory->destroy(cutsq);
+  memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
+  d_cutsq = k_cutsq.template view<DeviceType>();
+  k_params = Kokkos::DualView<params_lj**,Kokkos::LayoutRight,DeviceType>("PairLJCutSoft::params",n+1,n+1);
+  params = k_params.template view<DeviceType>();
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLJCutSoftKokkos<DeviceType>::init_style()
+{
+  PairLJCutSoft::init_style();
+
+  // error if rRESPA with inner levels
+
+  if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) {
+    int respa = 0;
+    if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
+    if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
+    if (respa)
+      error->all(FLERR,"Cannot use Kokkos pair style with rRESPA inner/middle");
+  }
+
+  // adjust neighbor list request for KOKKOS
+
+  neighflag = lmp->kokkos->neighflag;
+  auto request = neighbor->find_request(this);
+  request->set_kokkos_host(std::is_same_v<DeviceType,LMPHostType> &&
+                           !std::is_same_v<DeviceType,LMPDeviceType>);
+  request->set_kokkos_device(std::is_same_v<DeviceType,LMPDeviceType>);
+  if (neighflag == FULL) request->enable_full();
+
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+double PairLJCutSoftKokkos<DeviceType>::init_one(int i, int j)
+{
+  double cutone = PairLJCutSoft::init_one(i,j);
+
+  k_params.view_host()(i,j).lj1 = static_cast<KK_FLOAT>(lj1[i][j]);
+  k_params.view_host()(i,j).lj2 = static_cast<KK_FLOAT>(lj2[i][j]);
+  k_params.view_host()(i,j).lj3 = static_cast<KK_FLOAT>(lj3[i][j]);
+  k_params.view_host()(i,j).epsilon = static_cast<KK_FLOAT>(epsilon[i][j]);
+  k_params.view_host()(i,j).offset = static_cast<KK_FLOAT>(offset[i][j]);
+  k_params.view_host()(i,j).cutsq = static_cast<KK_FLOAT>(cutone*cutone);
+  k_params.view_host()(j,i) = k_params.view_host()(i,j);
+  if (i<MAX_TYPES_STACKPARAMS+1 && j<MAX_TYPES_STACKPARAMS+1) {
+    m_params[i][j] = m_params[j][i] = k_params.view_host()(i,j);
+    m_cutsq[j][i] = m_cutsq[i][j] = static_cast<KK_FLOAT>(cutone*cutone);
+  }
+
+  k_cutsq.view_host()(i,j) = k_cutsq.view_host()(j,i) = cutone*cutone;
+  k_cutsq.modify_host();
+  k_params.modify_host();
+
+  return cutone;
+}
+
+namespace LAMMPS_NS {
+template class PairLJCutSoftKokkos<LMPDeviceType>;
+#ifdef LMP_KOKKOS_GPU
+template class PairLJCutSoftKokkos<LMPHostType>;
+#endif
+}
+
diff --git a/src/KOKKOS/pair_lj_cut_soft_kokkos.h b/src/KOKKOS/pair_lj_cut_soft_kokkos.h
new file mode 100644
index 00000000000..f51c2a6d8bb
--- /dev/null
+++ b/src/KOKKOS/pair_lj_cut_soft_kokkos.h
@@ -0,0 +1,119 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+// clang-format off
+PairStyle(lj/cut/soft/kk,PairLJCutSoftKokkos<LMPDeviceType>);
+PairStyle(lj/cut/soft/kk/device,PairLJCutSoftKokkos<LMPDeviceType>);
+PairStyle(lj/cut/soft/kk/host,PairLJCutSoftKokkos<LMPHostType>);
+// clang-format on
+#else
+
+// clang-format off
+#ifndef LMP_PAIR_LJ_CUT_SOFT_KOKKOS_H
+#define LMP_PAIR_LJ_CUT_SOFT_KOKKOS_H
+
+#include "pair_kokkos.h"
+#include "pair_lj_cut_soft.h"
+#include "neigh_list_kokkos.h"
+
+namespace LAMMPS_NS {
+
+template<class DeviceType>
+class PairLJCutSoftKokkos : public PairLJCutSoft {
+ public:
+  enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF};
+  enum {COUL_FLAG=0};
+  typedef DeviceType device_type;
+  typedef ArrayTypes<DeviceType> AT;
+  PairLJCutSoftKokkos(class LAMMPS *);
+  ~PairLJCutSoftKokkos() override;
+
+  void compute(int, int) override;
+
+  void init_style() override;
+  double init_one(int, int) override;
+
+  struct params_lj{
+// NOLINTNEXTLINE
+    KOKKOS_INLINE_FUNCTION
+    params_lj() {cutsq=0;lj1=0;lj2=0;lj3=0;epsilon=0;offset=0;};
+// NOLINTNEXTLINE
+    KOKKOS_INLINE_FUNCTION
+    params_lj(int /*i*/) {cutsq=0;lj1=0;lj2=0;lj3=0;epsilon=0;offset=0;};
+    KK_FLOAT cutsq,lj1,lj2,lj3,epsilon,offset;
+  };
+
+ protected:
+  template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  KK_FLOAT compute_fpair(const KK_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  KK_FLOAT compute_evdwl(const KK_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  KK_FLOAT compute_ecoul(const KK_FLOAT& /*rsq*/, const int& /*i*/, const int& /*j*/,
+                        const int& /*itype*/, const int& /*jtype*/) const { return 0; }
+
+  Kokkos::DualView<params_lj**,Kokkos::LayoutRight,DeviceType> k_params;
+  typename Kokkos::DualView<params_lj**,Kokkos::LayoutRight,DeviceType>::t_dev_const_um params;
+  params_lj m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];  // hardwired to space for 12 atom types
+  KK_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  typename AT::t_kkfloat_1d_3_lr_randomread x;
+  typename AT::t_kkfloat_1d_3_lr c_x;
+  typename AT::t_kkacc_1d_3 f;
+  typename AT::t_int_1d_randomread type;
+
+  DAT::ttransform_kkacc_1d k_eatom;
+  DAT::ttransform_kkacc_1d_6 k_vatom;
+  typename AT::t_kkacc_1d d_eatom;
+  typename AT::t_kkacc_1d_6 d_vatom;
+
+  int newton_pair;
+  KK_FLOAT special_lj[4];
+
+  DAT::ttransform_kkfloat_2d k_cutsq;
+  typename AT::t_kkfloat_2d d_cutsq;
+
+
+  int neighflag;
+  int nlocal,nall,eflag,vflag;
+
+  void allocate() override;
+  friend struct PairComputeFunctor<PairLJCutSoftKokkos,FULL,true,0>;
+  friend struct PairComputeFunctor<PairLJCutSoftKokkos,FULL,true,1>;
+  friend struct PairComputeFunctor<PairLJCutSoftKokkos,HALF,true>;
+  friend struct PairComputeFunctor<PairLJCutSoftKokkos,HALFTHREAD,true>;
+  friend struct PairComputeFunctor<PairLJCutSoftKokkos,FULL,false,0>;
+  friend struct PairComputeFunctor<PairLJCutSoftKokkos,FULL,false,1>;
+  friend struct PairComputeFunctor<PairLJCutSoftKokkos,HALF,false>;
+  friend struct PairComputeFunctor<PairLJCutSoftKokkos,HALFTHREAD,false>;
+  friend EV_FLOAT pair_compute_neighlist<PairLJCutSoftKokkos,FULL,0>(PairLJCutSoftKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairLJCutSoftKokkos,FULL,1>(PairLJCutSoftKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairLJCutSoftKokkos,HALF>(PairLJCutSoftKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairLJCutSoftKokkos,HALFTHREAD>(PairLJCutSoftKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute<PairLJCutSoftKokkos>(PairLJCutSoftKokkos*,NeighListKokkos<DeviceType>*);
+  friend void pair_virial_fdotr_compute<PairLJCutSoftKokkos>(PairLJCutSoftKokkos*);
+};
+
+}
+
+#endif
+#endif
+
diff --git a/src/KOKKOS/pair_lj_expand_sphere_kokkos.cpp b/src/KOKKOS/pair_lj_expand_sphere_kokkos.cpp
new file mode 100644
index 00000000000..0ef7d556d9a
--- /dev/null
+++ b/src/KOKKOS/pair_lj_expand_sphere_kokkos.cpp
@@ -0,0 +1,277 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "pair_lj_expand_sphere_kokkos.h"
+
+#include "atom_kokkos.h"
+#include "atom_masks.h"
+#include "error.h"
+#include "force.h"
+#include "kokkos.h"
+#include "memory_kokkos.h"
+#include "neigh_request.h"
+#include "neighbor.h"
+#include "respa.h"
+#include "update.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairLJExpandSphereKokkos<DeviceType>::PairLJExpandSphereKokkos(LAMMPS *lmp) : PairLJExpandSphere(lmp)
+{
+  respa_enable = 0;
+
+  kokkosable = 1;
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = X_MASK | F_MASK | TYPE_MASK | RADIUS_MASK | ENERGY_MASK | VIRIAL_MASK;
+  datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairLJExpandSphereKokkos<DeviceType>::~PairLJExpandSphereKokkos()
+{
+  if (copymode) return;
+
+  if (allocated) {
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->destroy_kokkos(k_cutsq,cutsq);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLJExpandSphereKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
+{
+  eflag = eflag_in;
+  vflag = vflag_in;
+
+  if (neighflag == FULL) no_virial_fdotr_compute = 1;
+
+  ev_init(eflag,vflag,0);
+
+  // reallocate per-atom arrays if necessary
+
+  if (eflag_atom) {
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+    d_eatom = k_eatom.view<DeviceType>();
+  }
+  if (vflag_atom) {
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,"pair:vatom");
+    d_vatom = k_vatom.view<DeviceType>();
+  }
+
+  atomKK->sync(execution_space,datamask_read);
+  k_cutsq.template sync<DeviceType>();
+  k_params.template sync<DeviceType>();
+  if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
+  else atomKK->modified(execution_space,F_MASK);
+
+  x = atomKK->k_x.view<DeviceType>();
+  c_x = atomKK->k_x.view<DeviceType>();
+  f = atomKK->k_f.view<DeviceType>();
+  type = atomKK->k_type.view<DeviceType>();
+  radius = atomKK->k_radius.view<DeviceType>();
+  nlocal = atom->nlocal;
+  nall = atom->nlocal + atom->nghost;
+  newton_pair = force->newton_pair;
+  special_lj[0] = static_cast<KK_FLOAT>(force->special_lj[0]);
+  special_lj[1] = static_cast<KK_FLOAT>(force->special_lj[1]);
+  special_lj[2] = static_cast<KK_FLOAT>(force->special_lj[2]);
+  special_lj[3] = static_cast<KK_FLOAT>(force->special_lj[3]);
+
+  // loop over neighbors of my atoms
+
+  copymode = 1;
+
+  EV_FLOAT ev = pair_compute<PairLJExpandSphereKokkos<DeviceType>,void >(this,(NeighListKokkos<DeviceType>*)list);
+
+  if (eflag_global) eng_vdwl += static_cast<double>(ev.evdwl);
+  if (vflag_global) {
+    virial[0] += static_cast<double>(ev.v[0]);
+    virial[1] += static_cast<double>(ev.v[1]);
+    virial[2] += static_cast<double>(ev.v[2]);
+    virial[3] += static_cast<double>(ev.v[3]);
+    virial[4] += static_cast<double>(ev.v[4]);
+    virial[5] += static_cast<double>(ev.v[5]);
+  }
+
+  if (eflag_atom) {
+    k_eatom.template modify<DeviceType>();
+    k_eatom.sync_host();
+  }
+
+  if (vflag_atom) {
+    k_vatom.template modify<DeviceType>();
+    k_vatom.sync_host();
+  }
+
+  if (vflag_fdotr) pair_virial_fdotr_compute(this);
+
+  copymode = 0;
+}
+
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+KK_FLOAT PairLJExpandSphereKokkos<DeviceType>::
+compute_fpair(const KK_FLOAT &rsq, const int &i, const int &j, const int &itype, const int &jtype) const {
+  // cutsq is the maximum possible cutoff for the type pair; the real
+  // cutoff depends on the two particle radii and is applied here
+
+  const KK_FLOAT cut = (STACKPARAMS?m_params[itype][jtype].cut:params(itype,jtype).cut);
+
+  const KK_FLOAT r = Kokkos::sqrt(rsq);
+  const KK_FLOAT rshift = r - radius(i) - radius(j);
+  if (rshift >= cut) return static_cast<KK_FLOAT>(0.0);
+
+  const KK_FLOAT lj1 = (STACKPARAMS?m_params[itype][jtype].lj1:params(itype,jtype).lj1);
+  const KK_FLOAT lj2 = (STACKPARAMS?m_params[itype][jtype].lj2:params(itype,jtype).lj2);
+
+  const KK_FLOAT r2inv = static_cast<KK_FLOAT>(1.0) / (rshift*rshift);
+  const KK_FLOAT r6inv = r2inv*r2inv*r2inv;
+
+  return r6inv*(lj1*r6inv - lj2) * rshift / r;
+}
+
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+KK_FLOAT PairLJExpandSphereKokkos<DeviceType>::
+compute_evdwl(const KK_FLOAT &rsq, const int &i, const int &j, const int &itype, const int &jtype) const {
+  const KK_FLOAT cut = (STACKPARAMS?m_params[itype][jtype].cut:params(itype,jtype).cut);
+
+  const KK_FLOAT r = Kokkos::sqrt(rsq);
+  const KK_FLOAT rshift = r - radius(i) - radius(j);
+  if (rshift >= cut) return static_cast<KK_FLOAT>(0.0);
+
+  const KK_FLOAT lj3 = (STACKPARAMS?m_params[itype][jtype].lj3:params(itype,jtype).lj3);
+  const KK_FLOAT lj4 = (STACKPARAMS?m_params[itype][jtype].lj4:params(itype,jtype).lj4);
+
+  const KK_FLOAT rshiftsq = rshift*rshift;
+  const KK_FLOAT r2inv = static_cast<KK_FLOAT>(1.0) / rshiftsq;
+  const KK_FLOAT r6inv = r2inv*r2inv*r2inv;
+
+  KK_FLOAT evdwl = r6inv*(lj3*r6inv - lj4);
+
+  if (offset_flag && (rshiftsq > static_cast<KK_FLOAT>(0.0))) {
+
+    // the shift depends on the two radii, so it cannot be precomputed
+    // per type pair the way offset[][] is in a plain lj/cut style
+
+    const KK_FLOAT sigma = (STACKPARAMS?m_params[itype][jtype].sigma:params(itype,jtype).sigma);
+    const KK_FLOAT eps = (STACKPARAMS?m_params[itype][jtype].epsilon:params(itype,jtype).epsilon);
+    const KK_FLOAT ratio = sigma / (cut + radius(i) + radius(j));
+    const KK_FLOAT ratio3 = ratio*ratio*ratio;
+    const KK_FLOAT ratio6 = ratio3*ratio3;
+    evdwl -= static_cast<KK_FLOAT>(4.0)*eps*(ratio6*ratio6 - ratio6);
+  }
+
+  return evdwl;
+}
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLJExpandSphereKokkos<DeviceType>::allocate()
+{
+  PairLJExpandSphere::allocate();
+
+  int n = atom->ntypes;
+  memory->destroy(cutsq);
+  memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
+  d_cutsq = k_cutsq.template view<DeviceType>();
+  k_params = Kokkos::DualView<params_lj**,Kokkos::LayoutRight,DeviceType>("PairLJExpandSphere::params",n+1,n+1);
+  params = k_params.template view<DeviceType>();
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLJExpandSphereKokkos<DeviceType>::init_style()
+{
+  PairLJExpandSphere::init_style();
+
+  // error if rRESPA with inner levels
+
+  if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) {
+    int respa = 0;
+    if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
+    if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
+    if (respa)
+      error->all(FLERR,"Cannot use Kokkos pair style with rRESPA inner/middle");
+  }
+
+  // adjust neighbor list request for KOKKOS
+
+  neighflag = lmp->kokkos->neighflag;
+  auto request = neighbor->find_request(this);
+  request->set_kokkos_host(std::is_same_v<DeviceType,LMPHostType> &&
+                           !std::is_same_v<DeviceType,LMPDeviceType>);
+  request->set_kokkos_device(std::is_same_v<DeviceType,LMPDeviceType>);
+  if (neighflag == FULL) request->enable_full();
+
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+double PairLJExpandSphereKokkos<DeviceType>::init_one(int i, int j)
+{
+  double cutone = PairLJExpandSphere::init_one(i,j);
+
+  k_params.view_host()(i,j).lj1 = static_cast<KK_FLOAT>(lj1[i][j]);
+  k_params.view_host()(i,j).lj2 = static_cast<KK_FLOAT>(lj2[i][j]);
+  k_params.view_host()(i,j).lj3 = static_cast<KK_FLOAT>(lj3[i][j]);
+  k_params.view_host()(i,j).lj4 = static_cast<KK_FLOAT>(lj4[i][j]);
+  k_params.view_host()(i,j).cut = static_cast<KK_FLOAT>(cut[i][j]);
+  k_params.view_host()(i,j).epsilon = static_cast<KK_FLOAT>(epsilon[i][j]);
+  k_params.view_host()(i,j).sigma = static_cast<KK_FLOAT>(sigma[i][j]);
+  k_params.view_host()(i,j).cutsq = static_cast<KK_FLOAT>(cutone*cutone);
+  k_params.view_host()(j,i) = k_params.view_host()(i,j);
+  if (i<MAX_TYPES_STACKPARAMS+1 && j<MAX_TYPES_STACKPARAMS+1) {
+    m_params[i][j] = m_params[j][i] = k_params.view_host()(i,j);
+    m_cutsq[j][i] = m_cutsq[i][j] = static_cast<KK_FLOAT>(cutone*cutone);
+  }
+
+  k_cutsq.view_host()(i,j) = k_cutsq.view_host()(j,i) = cutone*cutone;
+  k_cutsq.modify_host();
+  k_params.modify_host();
+
+  return cutone;
+}
+
+namespace LAMMPS_NS {
+template class PairLJExpandSphereKokkos<LMPDeviceType>;
+#ifdef LMP_KOKKOS_GPU
+template class PairLJExpandSphereKokkos<LMPHostType>;
+#endif
+}
+
diff --git a/src/KOKKOS/pair_lj_expand_sphere_kokkos.h b/src/KOKKOS/pair_lj_expand_sphere_kokkos.h
new file mode 100644
index 00000000000..9c7ae064c55
--- /dev/null
+++ b/src/KOKKOS/pair_lj_expand_sphere_kokkos.h
@@ -0,0 +1,120 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+// clang-format off
+PairStyle(lj/expand/sphere/kk,PairLJExpandSphereKokkos<LMPDeviceType>);
+PairStyle(lj/expand/sphere/kk/device,PairLJExpandSphereKokkos<LMPDeviceType>);
+PairStyle(lj/expand/sphere/kk/host,PairLJExpandSphereKokkos<LMPHostType>);
+// clang-format on
+#else
+
+// clang-format off
+#ifndef LMP_PAIR_LJ_EXPAND_SPHERE_KOKKOS_H
+#define LMP_PAIR_LJ_EXPAND_SPHERE_KOKKOS_H
+
+#include "pair_kokkos.h"
+#include "pair_lj_expand_sphere.h"
+#include "neigh_list_kokkos.h"
+
+namespace LAMMPS_NS {
+
+template<class DeviceType>
+class PairLJExpandSphereKokkos : public PairLJExpandSphere {
+ public:
+  enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF};
+  enum {COUL_FLAG=0};
+  typedef DeviceType device_type;
+  typedef ArrayTypes<DeviceType> AT;
+  PairLJExpandSphereKokkos(class LAMMPS *);
+  ~PairLJExpandSphereKokkos() override;
+
+  void compute(int, int) override;
+
+  void init_style() override;
+  double init_one(int, int) override;
+
+  struct params_lj{
+// NOLINTNEXTLINE
+    KOKKOS_INLINE_FUNCTION
+    params_lj() {cutsq=0;cut=0;lj1=0;lj2=0;lj3=0;lj4=0;epsilon=0;sigma=0;};
+// NOLINTNEXTLINE
+    KOKKOS_INLINE_FUNCTION
+    params_lj(int /*i*/) {cutsq=0;cut=0;lj1=0;lj2=0;lj3=0;lj4=0;epsilon=0;sigma=0;};
+    KK_FLOAT cutsq,cut,lj1,lj2,lj3,lj4,epsilon,sigma;
+  };
+
+ protected:
+  template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  KK_FLOAT compute_fpair(const KK_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  KK_FLOAT compute_evdwl(const KK_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  KK_FLOAT compute_ecoul(const KK_FLOAT& /*rsq*/, const int& /*i*/, const int& /*j*/,
+                        const int& /*itype*/, const int& /*jtype*/) const { return 0; }
+
+  Kokkos::DualView<params_lj**,Kokkos::LayoutRight,DeviceType> k_params;
+  typename Kokkos::DualView<params_lj**,Kokkos::LayoutRight,DeviceType>::t_dev_const_um params;
+  params_lj m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];  // hardwired to space for 12 atom types
+  KK_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  typename AT::t_kkfloat_1d_3_lr_randomread x;
+  typename AT::t_kkfloat_1d_3_lr c_x;
+  typename AT::t_kkacc_1d_3 f;
+  typename AT::t_int_1d_randomread type;
+  typename AT::t_kkfloat_1d_randomread radius;
+
+  DAT::ttransform_kkacc_1d k_eatom;
+  DAT::ttransform_kkacc_1d_6 k_vatom;
+  typename AT::t_kkacc_1d d_eatom;
+  typename AT::t_kkacc_1d_6 d_vatom;
+
+  int newton_pair;
+  KK_FLOAT special_lj[4];
+
+  DAT::ttransform_kkfloat_2d k_cutsq;
+  typename AT::t_kkfloat_2d d_cutsq;
+
+
+  int neighflag;
+  int nlocal,nall,eflag,vflag;
+
+  void allocate() override;
+  friend struct PairComputeFunctor<PairLJExpandSphereKokkos,FULL,true,0>;
+  friend struct PairComputeFunctor<PairLJExpandSphereKokkos,FULL,true,1>;
+  friend struct PairComputeFunctor<PairLJExpandSphereKokkos,HALF,true>;
+  friend struct PairComputeFunctor<PairLJExpandSphereKokkos,HALFTHREAD,true>;
+  friend struct PairComputeFunctor<PairLJExpandSphereKokkos,FULL,false,0>;
+  friend struct PairComputeFunctor<PairLJExpandSphereKokkos,FULL,false,1>;
+  friend struct PairComputeFunctor<PairLJExpandSphereKokkos,HALF,false>;
+  friend struct PairComputeFunctor<PairLJExpandSphereKokkos,HALFTHREAD,false>;
+  friend EV_FLOAT pair_compute_neighlist<PairLJExpandSphereKokkos,FULL,0>(PairLJExpandSphereKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairLJExpandSphereKokkos,FULL,1>(PairLJExpandSphereKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairLJExpandSphereKokkos,HALF>(PairLJExpandSphereKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairLJExpandSphereKokkos,HALFTHREAD>(PairLJExpandSphereKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute<PairLJExpandSphereKokkos>(PairLJExpandSphereKokkos*,NeighListKokkos<DeviceType>*);
+  friend void pair_virial_fdotr_compute<PairLJExpandSphereKokkos>(PairLJExpandSphereKokkos*);
+};
+
+}
+
+#endif
+#endif
+
diff --git a/src/KOKKOS/pair_lj_gromacs_kokkos.cpp b/src/KOKKOS/pair_lj_gromacs_kokkos.cpp
index 2f1a583c38d..9d98722a25b 100644
--- a/src/KOKKOS/pair_lj_gromacs_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_gromacs_kokkos.cpp
@@ -60,8 +60,6 @@ PairLJGromacsKokkos<DeviceType>::~PairLJGromacsKokkos()
     memoryKK->destroy_kokkos(k_eatom,eatom);
     memoryKK->destroy_kokkos(k_vatom,vatom);
     memoryKK->destroy_kokkos(k_cutsq,cutsq);
-    memoryKK->destroy_kokkos(k_cut_inner,cut_inner);
-    memoryKK->destroy_kokkos(k_cut_inner_sq,cut_inner_sq);
   }
 }
 
@@ -92,8 +90,6 @@ void PairLJGromacsKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
 
   atomKK->sync(execution_space,datamask_read);
   k_cutsq.template sync<DeviceType>();
-  k_cut_inner.template sync<DeviceType>();
-  k_cut_inner_sq.template sync<DeviceType>();
   k_params.template sync<DeviceType>();
   if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
   else atomKK->modified(execution_space,F_MASK);
@@ -219,14 +215,6 @@ void PairLJGromacsKokkos<DeviceType>::allocate()
   memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
   d_cutsq = k_cutsq.template view<DeviceType>();
 
-  memory->destroy(cut_inner);
-  memoryKK->create_kokkos(k_cut_inner,cut_inner,n+1,n+1,"pair:cut_inner");
-  d_cut_inner = k_cut_inner.template view<DeviceType>();
-
-  memory->destroy(cut_inner_sq);
-  memoryKK->create_kokkos(k_cut_inner_sq,cut_inner_sq,n+1,n+1,"pair:cut_inner_sq");
-  d_cut_inner_sq = k_cut_inner_sq.template view<DeviceType>();
-
   k_params = Kokkos::DualView<params_lj**,Kokkos::LayoutRight,DeviceType>("PairLJGromacs::params",n+1,n+1);
   params = k_params.template view<DeviceType>();
 }
@@ -291,8 +279,6 @@ double PairLJGromacsKokkos<DeviceType>::init_one(int i, int j)
 
   k_cutsq.view_host()(i,j) = k_cutsq.view_host()(j,i) = cutone*cutone;
   k_cutsq.modify_host();
-  k_cut_inner_sq.view_host()(i,j) = k_cut_inner_sq.view_host()(j,i) = cut_inner_sqm;
-  k_cut_inner_sq.modify_host();
   k_params.modify_host();
 
   return cutone;
diff --git a/src/KOKKOS/pair_lj_gromacs_kokkos.h b/src/KOKKOS/pair_lj_gromacs_kokkos.h
index bdb16165ae7..8ff57309caf 100644
--- a/src/KOKKOS/pair_lj_gromacs_kokkos.h
+++ b/src/KOKKOS/pair_lj_gromacs_kokkos.h
@@ -103,10 +103,6 @@ class PairLJGromacsKokkos : public PairLJGromacs {
 
   DAT::ttransform_kkfloat_2d k_cutsq;
   typename AT::t_kkfloat_2d d_cutsq;
-  DAT::ttransform_kkfloat_2d k_cut_inner;
-  typename AT::t_kkfloat_2d d_cut_inner;
-  DAT::ttransform_kkfloat_2d k_cut_inner_sq;
-  typename AT::t_kkfloat_2d d_cut_inner_sq;
 
   typename AT::t_kkfloat_1d_randomread
     d_rtable, d_drtable, d_ftable, d_dftable,
diff --git a/src/KOKKOS/pair_lj_relres_kokkos.cpp b/src/KOKKOS/pair_lj_relres_kokkos.cpp
new file mode 100644
index 00000000000..ed4f9c471ca
--- /dev/null
+++ b/src/KOKKOS/pair_lj_relres_kokkos.cpp
@@ -0,0 +1,298 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "pair_lj_relres_kokkos.h"
+
+#include "atom_kokkos.h"
+#include "atom_masks.h"
+#include "error.h"
+#include "force.h"
+#include "kokkos.h"
+#include "memory_kokkos.h"
+#include "neigh_request.h"
+#include "neighbor.h"
+#include "respa.h"
+#include "update.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairLJRelResKokkos<DeviceType>::PairLJRelResKokkos(LAMMPS *lmp) : PairLJRelRes(lmp)
+{
+  respa_enable = 0;
+
+  kokkosable = 1;
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK;
+  datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairLJRelResKokkos<DeviceType>::~PairLJRelResKokkos()
+{
+  if (copymode) return;
+
+  if (allocated) {
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->destroy_kokkos(k_cutsq,cutsq);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLJRelResKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
+{
+  eflag = eflag_in;
+  vflag = vflag_in;
+
+  if (neighflag == FULL) no_virial_fdotr_compute = 1;
+
+  ev_init(eflag,vflag,0);
+
+  // reallocate per-atom arrays if necessary
+
+  if (eflag_atom) {
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+    d_eatom = k_eatom.view<DeviceType>();
+  }
+  if (vflag_atom) {
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,"pair:vatom");
+    d_vatom = k_vatom.view<DeviceType>();
+  }
+
+  atomKK->sync(execution_space,datamask_read);
+  k_cutsq.template sync<DeviceType>();
+  k_params.template sync<DeviceType>();
+  if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
+  else atomKK->modified(execution_space,F_MASK);
+
+  x = atomKK->k_x.view<DeviceType>();
+  c_x = atomKK->k_x.view<DeviceType>();
+  f = atomKK->k_f.view<DeviceType>();
+  type = atomKK->k_type.view<DeviceType>();
+  nlocal = atom->nlocal;
+  nall = atom->nlocal + atom->nghost;
+  newton_pair = force->newton_pair;
+  special_lj[0] = static_cast<KK_FLOAT>(force->special_lj[0]);
+  special_lj[1] = static_cast<KK_FLOAT>(force->special_lj[1]);
+  special_lj[2] = static_cast<KK_FLOAT>(force->special_lj[2]);
+  special_lj[3] = static_cast<KK_FLOAT>(force->special_lj[3]);
+
+  // loop over neighbors of my atoms
+
+  copymode = 1;
+
+  EV_FLOAT ev = pair_compute<PairLJRelResKokkos<DeviceType>,void >(this,(NeighListKokkos<DeviceType>*)list);
+
+  if (eflag_global) eng_vdwl += static_cast<double>(ev.evdwl);
+  if (vflag_global) {
+    virial[0] += static_cast<double>(ev.v[0]);
+    virial[1] += static_cast<double>(ev.v[1]);
+    virial[2] += static_cast<double>(ev.v[2]);
+    virial[3] += static_cast<double>(ev.v[3]);
+    virial[4] += static_cast<double>(ev.v[4]);
+    virial[5] += static_cast<double>(ev.v[5]);
+  }
+
+  if (eflag_atom) {
+    k_eatom.template modify<DeviceType>();
+    k_eatom.sync_host();
+  }
+
+  if (vflag_atom) {
+    k_vatom.template modify<DeviceType>();
+    k_vatom.sync_host();
+  }
+
+  if (vflag_fdotr) pair_virial_fdotr_compute(this);
+
+  copymode = 0;
+}
+
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+KK_FLOAT PairLJRelResKokkos<DeviceType>::
+compute_fpair(const KK_FLOAT &rsq, const int &, const int &, const int &itype, const int &jtype) const {
+  const KK_FLOAT r2inv = static_cast<KK_FLOAT>(1.0) / rsq;
+
+  KK_FLOAT forcelj;
+
+  if (rsq < (STACKPARAMS?m_params[itype][jtype].cutf_inner_sq:params(itype,jtype).cutf_inner_sq)) {
+    const KK_FLOAT r6inv = r2inv*r2inv*r2inv;
+    forcelj = r6inv*((STACKPARAMS?m_params[itype][jtype].ljf1:params(itype,jtype).ljf1)*r6inv - (STACKPARAMS?m_params[itype][jtype].ljf2:params(itype,jtype).ljf2));
+  } else if (rsq < (STACKPARAMS?m_params[itype][jtype].cutfsq:params(itype,jtype).cutfsq)) {
+    const KK_FLOAT r = Kokkos::sqrt(rsq);
+    const KK_FLOAT t = r - (STACKPARAMS?m_params[itype][jtype].cutf_inner:params(itype,jtype).cutf_inner);
+    const KK_FLOAT tsq = t*t;
+    const KK_FLOAT fskin = (STACKPARAMS?m_params[itype][jtype].ljswf1:params(itype,jtype).ljswf1) + (STACKPARAMS?m_params[itype][jtype].ljswf2:params(itype,jtype).ljswf2)*t +
+      (STACKPARAMS?m_params[itype][jtype].ljswf3:params(itype,jtype).ljswf3)*tsq + (STACKPARAMS?m_params[itype][jtype].ljswf4:params(itype,jtype).ljswf4)*tsq*t;
+    forcelj = fskin*r;
+  } else if (rsq < (STACKPARAMS?m_params[itype][jtype].cut_inner_sq:params(itype,jtype).cut_inner_sq)) {
+    const KK_FLOAT r6inv = r2inv*r2inv*r2inv;
+    forcelj = r6inv*((STACKPARAMS?m_params[itype][jtype].lj1:params(itype,jtype).lj1)*r6inv - (STACKPARAMS?m_params[itype][jtype].lj2:params(itype,jtype).lj2));
+  } else {
+    const KK_FLOAT r = Kokkos::sqrt(rsq);
+    const KK_FLOAT t = r - (STACKPARAMS?m_params[itype][jtype].cut_inner:params(itype,jtype).cut_inner);
+    const KK_FLOAT tsq = t*t;
+    const KK_FLOAT fskin = (STACKPARAMS?m_params[itype][jtype].ljsw1:params(itype,jtype).ljsw1) + (STACKPARAMS?m_params[itype][jtype].ljsw2:params(itype,jtype).ljsw2)*t +
+      (STACKPARAMS?m_params[itype][jtype].ljsw3:params(itype,jtype).ljsw3)*tsq + (STACKPARAMS?m_params[itype][jtype].ljsw4:params(itype,jtype).ljsw4)*tsq*t;
+    forcelj = fskin*r;
+  }
+
+  return forcelj*r2inv;
+}
+
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+KK_FLOAT PairLJRelResKokkos<DeviceType>::
+compute_evdwl(const KK_FLOAT &rsq, const int &, const int &, const int &itype, const int &jtype) const {
+  const KK_FLOAT r2inv = static_cast<KK_FLOAT>(1.0) / rsq;
+
+  if (rsq < (STACKPARAMS?m_params[itype][jtype].cutf_inner_sq:params(itype,jtype).cutf_inner_sq)) {
+    const KK_FLOAT r6inv = r2inv*r2inv*r2inv;
+    return r6inv*((STACKPARAMS?m_params[itype][jtype].ljf3:params(itype,jtype).ljf3)*r6inv - (STACKPARAMS?m_params[itype][jtype].ljf4:params(itype,jtype).ljf4)) - (STACKPARAMS?m_params[itype][jtype].offsetsm:params(itype,jtype).offsetsm);
+  } else if (rsq < (STACKPARAMS?m_params[itype][jtype].cutfsq:params(itype,jtype).cutfsq)) {
+    const KK_FLOAT t = Kokkos::sqrt(rsq) - (STACKPARAMS?m_params[itype][jtype].cutf_inner:params(itype,jtype).cutf_inner);
+    const KK_FLOAT tsq = t*t;
+    return (STACKPARAMS?m_params[itype][jtype].ljswf0:params(itype,jtype).ljswf0) - (STACKPARAMS?m_params[itype][jtype].ljswf1:params(itype,jtype).ljswf1)*t - (STACKPARAMS?m_params[itype][jtype].ljswf2:params(itype,jtype).ljswf2)*tsq/static_cast<KK_FLOAT>(2.0) -
+      (STACKPARAMS?m_params[itype][jtype].ljswf3:params(itype,jtype).ljswf3)*tsq*t/static_cast<KK_FLOAT>(3.0) -
+      (STACKPARAMS?m_params[itype][jtype].ljswf4:params(itype,jtype).ljswf4)*tsq*tsq/static_cast<KK_FLOAT>(4.0) - (STACKPARAMS?m_params[itype][jtype].offsetsp:params(itype,jtype).offsetsp);
+  } else if (rsq < (STACKPARAMS?m_params[itype][jtype].cut_inner_sq:params(itype,jtype).cut_inner_sq)) {
+    const KK_FLOAT r6inv = r2inv*r2inv*r2inv;
+    return r6inv*((STACKPARAMS?m_params[itype][jtype].lj3:params(itype,jtype).lj3)*r6inv - (STACKPARAMS?m_params[itype][jtype].lj4:params(itype,jtype).lj4)) - (STACKPARAMS?m_params[itype][jtype].offset:params(itype,jtype).offset);
+  }
+
+  const KK_FLOAT t = Kokkos::sqrt(rsq) - (STACKPARAMS?m_params[itype][jtype].cut_inner:params(itype,jtype).cut_inner);
+  const KK_FLOAT tsq = t*t;
+  return (STACKPARAMS?m_params[itype][jtype].ljsw0:params(itype,jtype).ljsw0) - (STACKPARAMS?m_params[itype][jtype].ljsw1:params(itype,jtype).ljsw1)*t - (STACKPARAMS?m_params[itype][jtype].ljsw2:params(itype,jtype).ljsw2)*tsq/static_cast<KK_FLOAT>(2.0) -
+    (STACKPARAMS?m_params[itype][jtype].ljsw3:params(itype,jtype).ljsw3)*tsq*t/static_cast<KK_FLOAT>(3.0) -
+    (STACKPARAMS?m_params[itype][jtype].ljsw4:params(itype,jtype).ljsw4)*tsq*tsq/static_cast<KK_FLOAT>(4.0) - (STACKPARAMS?m_params[itype][jtype].offset:params(itype,jtype).offset);
+}
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLJRelResKokkos<DeviceType>::allocate()
+{
+  PairLJRelRes::allocate();
+
+  int n = atom->ntypes;
+  memory->destroy(cutsq);
+  memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
+  d_cutsq = k_cutsq.template view<DeviceType>();
+  k_params = Kokkos::DualView<params_lj**,Kokkos::LayoutRight,DeviceType>("PairLJRelRes::params",n+1,n+1);
+  params = k_params.template view<DeviceType>();
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLJRelResKokkos<DeviceType>::init_style()
+{
+  PairLJRelRes::init_style();
+
+  // error if rRESPA with inner levels
+
+  if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) {
+    int respa = 0;
+    if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
+    if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
+    if (respa)
+      error->all(FLERR,"Cannot use Kokkos pair style with rRESPA inner/middle");
+  }
+
+  // adjust neighbor list request for KOKKOS
+
+  neighflag = lmp->kokkos->neighflag;
+  auto request = neighbor->find_request(this);
+  request->set_kokkos_host(std::is_same_v<DeviceType,LMPHostType> &&
+                           !std::is_same_v<DeviceType,LMPDeviceType>);
+  request->set_kokkos_device(std::is_same_v<DeviceType,LMPDeviceType>);
+  if (neighflag == FULL) request->enable_full();
+
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+double PairLJRelResKokkos<DeviceType>::init_one(int i, int j)
+{
+  double cutone = PairLJRelRes::init_one(i,j);
+
+  k_params.view_host()(i,j).cutf_inner_sq = static_cast<KK_FLOAT>(cutf_inner_sq[i][j]);
+  k_params.view_host()(i,j).cutf_inner = static_cast<KK_FLOAT>(cutf_inner[i][j]);
+  k_params.view_host()(i,j).cutfsq = static_cast<KK_FLOAT>(cutfsq[i][j]);
+  k_params.view_host()(i,j).cut_inner_sq = static_cast<KK_FLOAT>(cut_inner_sq[i][j]);
+  k_params.view_host()(i,j).cut_inner = static_cast<KK_FLOAT>(cut_inner[i][j]);
+  k_params.view_host()(i,j).lj1 = static_cast<KK_FLOAT>(lj1[i][j]);
+  k_params.view_host()(i,j).lj2 = static_cast<KK_FLOAT>(lj2[i][j]);
+  k_params.view_host()(i,j).lj3 = static_cast<KK_FLOAT>(lj3[i][j]);
+  k_params.view_host()(i,j).lj4 = static_cast<KK_FLOAT>(lj4[i][j]);
+  k_params.view_host()(i,j).ljf1 = static_cast<KK_FLOAT>(ljf1[i][j]);
+  k_params.view_host()(i,j).ljf2 = static_cast<KK_FLOAT>(ljf2[i][j]);
+  k_params.view_host()(i,j).ljf3 = static_cast<KK_FLOAT>(ljf3[i][j]);
+  k_params.view_host()(i,j).ljf4 = static_cast<KK_FLOAT>(ljf4[i][j]);
+  k_params.view_host()(i,j).ljsw0 = static_cast<KK_FLOAT>(ljsw0[i][j]);
+  k_params.view_host()(i,j).ljsw1 = static_cast<KK_FLOAT>(ljsw1[i][j]);
+  k_params.view_host()(i,j).ljsw2 = static_cast<KK_FLOAT>(ljsw2[i][j]);
+  k_params.view_host()(i,j).ljsw3 = static_cast<KK_FLOAT>(ljsw3[i][j]);
+  k_params.view_host()(i,j).ljsw4 = static_cast<KK_FLOAT>(ljsw4[i][j]);
+  k_params.view_host()(i,j).ljswf0 = static_cast<KK_FLOAT>(ljswf0[i][j]);
+  k_params.view_host()(i,j).ljswf1 = static_cast<KK_FLOAT>(ljswf1[i][j]);
+  k_params.view_host()(i,j).ljswf2 = static_cast<KK_FLOAT>(ljswf2[i][j]);
+  k_params.view_host()(i,j).ljswf3 = static_cast<KK_FLOAT>(ljswf3[i][j]);
+  k_params.view_host()(i,j).ljswf4 = static_cast<KK_FLOAT>(ljswf4[i][j]);
+  k_params.view_host()(i,j).offset = static_cast<KK_FLOAT>(offset[i][j]);
+  k_params.view_host()(i,j).offsetsp = static_cast<KK_FLOAT>(offsetsp[i][j]);
+  k_params.view_host()(i,j).offsetsm = static_cast<KK_FLOAT>(offsetsm[i][j]);
+  k_params.view_host()(i,j).cutsq = static_cast<KK_FLOAT>(cutone*cutone);
+  k_params.view_host()(j,i) = k_params.view_host()(i,j);
+  if (i<MAX_TYPES_STACKPARAMS+1 && j<MAX_TYPES_STACKPARAMS+1) {
+    m_params[i][j] = m_params[j][i] = k_params.view_host()(i,j);
+    m_cutsq[j][i] = m_cutsq[i][j] = static_cast<KK_FLOAT>(cutone*cutone);
+  }
+
+  k_cutsq.view_host()(i,j) = k_cutsq.view_host()(j,i) = cutone*cutone;
+  k_cutsq.modify_host();
+  k_params.modify_host();
+
+  return cutone;
+}
+
+namespace LAMMPS_NS {
+template class PairLJRelResKokkos<LMPDeviceType>;
+#ifdef LMP_KOKKOS_GPU
+template class PairLJRelResKokkos<LMPHostType>;
+#endif
+}
+
diff --git a/src/KOKKOS/pair_lj_relres_kokkos.h b/src/KOKKOS/pair_lj_relres_kokkos.h
new file mode 100644
index 00000000000..fea03c0599b
--- /dev/null
+++ b/src/KOKKOS/pair_lj_relres_kokkos.h
@@ -0,0 +1,119 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+// clang-format off
+PairStyle(lj/relres/kk,PairLJRelResKokkos<LMPDeviceType>);
+PairStyle(lj/relres/kk/device,PairLJRelResKokkos<LMPDeviceType>);
+PairStyle(lj/relres/kk/host,PairLJRelResKokkos<LMPHostType>);
+// clang-format on
+#else
+
+// clang-format off
+#ifndef LMP_PAIR_LJ_RELRES_KOKKOS_H
+#define LMP_PAIR_LJ_RELRES_KOKKOS_H
+
+#include "pair_kokkos.h"
+#include "pair_lj_relres.h"
+#include "neigh_list_kokkos.h"
+
+namespace LAMMPS_NS {
+
+template<class DeviceType>
+class PairLJRelResKokkos : public PairLJRelRes {
+ public:
+  enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF};
+  enum {COUL_FLAG=0};
+  typedef DeviceType device_type;
+  typedef ArrayTypes<DeviceType> AT;
+  PairLJRelResKokkos(class LAMMPS *);
+  ~PairLJRelResKokkos() override;
+
+  void compute(int, int) override;
+
+  void init_style() override;
+  double init_one(int, int) override;
+
+  struct params_lj{
+// NOLINTNEXTLINE
+    KOKKOS_INLINE_FUNCTION
+    params_lj() {cutsq=0;cutf_inner_sq=0;cutf_inner=0;cutfsq=0;cut_inner_sq=0;cut_inner=0;lj1=0;lj2=0;lj3=0;lj4=0;ljf1=0;ljf2=0;ljf3=0;ljf4=0;ljsw0=0;ljsw1=0;ljsw2=0;ljsw3=0;ljsw4=0;ljswf0=0;ljswf1=0;ljswf2=0;ljswf3=0;ljswf4=0;offset=0;offsetsp=0;offsetsm=0;};
+// NOLINTNEXTLINE
+    KOKKOS_INLINE_FUNCTION
+    params_lj(int /*i*/) {cutsq=0;cutf_inner_sq=0;cutf_inner=0;cutfsq=0;cut_inner_sq=0;cut_inner=0;lj1=0;lj2=0;lj3=0;lj4=0;ljf1=0;ljf2=0;ljf3=0;ljf4=0;ljsw0=0;ljsw1=0;ljsw2=0;ljsw3=0;ljsw4=0;ljswf0=0;ljswf1=0;ljswf2=0;ljswf3=0;ljswf4=0;offset=0;offsetsp=0;offsetsm=0;};
+    KK_FLOAT cutsq,cutf_inner_sq,cutf_inner,cutfsq,cut_inner_sq,cut_inner,lj1,lj2,lj3,lj4,ljf1,ljf2,ljf3,ljf4,ljsw0,ljsw1,ljsw2,ljsw3,ljsw4,ljswf0,ljswf1,ljswf2,ljswf3,ljswf4,offset,offsetsp,offsetsm;
+  };
+
+ protected:
+  template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  KK_FLOAT compute_fpair(const KK_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  KK_FLOAT compute_evdwl(const KK_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  KK_FLOAT compute_ecoul(const KK_FLOAT& /*rsq*/, const int& /*i*/, const int& /*j*/,
+                        const int& /*itype*/, const int& /*jtype*/) const { return 0; }
+
+  Kokkos::DualView<params_lj**,Kokkos::LayoutRight,DeviceType> k_params;
+  typename Kokkos::DualView<params_lj**,Kokkos::LayoutRight,DeviceType>::t_dev_const_um params;
+  params_lj m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];  // hardwired to space for 12 atom types
+  KK_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  typename AT::t_kkfloat_1d_3_lr_randomread x;
+  typename AT::t_kkfloat_1d_3_lr c_x;
+  typename AT::t_kkacc_1d_3 f;
+  typename AT::t_int_1d_randomread type;
+
+  DAT::ttransform_kkacc_1d k_eatom;
+  DAT::ttransform_kkacc_1d_6 k_vatom;
+  typename AT::t_kkacc_1d d_eatom;
+  typename AT::t_kkacc_1d_6 d_vatom;
+
+  int newton_pair;
+  KK_FLOAT special_lj[4];
+
+  DAT::ttransform_kkfloat_2d k_cutsq;
+  typename AT::t_kkfloat_2d d_cutsq;
+
+
+  int neighflag;
+  int nlocal,nall,eflag,vflag;
+
+  void allocate() override;
+  friend struct PairComputeFunctor<PairLJRelResKokkos,FULL,true,0>;
+  friend struct PairComputeFunctor<PairLJRelResKokkos,FULL,true,1>;
+  friend struct PairComputeFunctor<PairLJRelResKokkos,HALF,true>;
+  friend struct PairComputeFunctor<PairLJRelResKokkos,HALFTHREAD,true>;
+  friend struct PairComputeFunctor<PairLJRelResKokkos,FULL,false,0>;
+  friend struct PairComputeFunctor<PairLJRelResKokkos,FULL,false,1>;
+  friend struct PairComputeFunctor<PairLJRelResKokkos,HALF,false>;
+  friend struct PairComputeFunctor<PairLJRelResKokkos,HALFTHREAD,false>;
+  friend EV_FLOAT pair_compute_neighlist<PairLJRelResKokkos,FULL,0>(PairLJRelResKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairLJRelResKokkos,FULL,1>(PairLJRelResKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairLJRelResKokkos,HALF>(PairLJRelResKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairLJRelResKokkos,HALFTHREAD>(PairLJRelResKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute<PairLJRelResKokkos>(PairLJRelResKokkos*,NeighListKokkos<DeviceType>*);
+  friend void pair_virial_fdotr_compute<PairLJRelResKokkos>(PairLJRelResKokkos*);
+};
+
+}
+
+#endif
+#endif
+
diff --git a/src/KOKKOS/pair_lj_smooth_linear_kokkos.cpp b/src/KOKKOS/pair_lj_smooth_linear_kokkos.cpp
new file mode 100644
index 00000000000..6e60d948fb5
--- /dev/null
+++ b/src/KOKKOS/pair_lj_smooth_linear_kokkos.cpp
@@ -0,0 +1,253 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "pair_lj_smooth_linear_kokkos.h"
+
+#include "atom_kokkos.h"
+#include "atom_masks.h"
+#include "error.h"
+#include "force.h"
+#include "kokkos.h"
+#include "memory_kokkos.h"
+#include "neigh_request.h"
+#include "neighbor.h"
+#include "respa.h"
+#include "update.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairLJSmoothLinearKokkos<DeviceType>::PairLJSmoothLinearKokkos(LAMMPS *lmp) : PairLJSmoothLinear(lmp)
+{
+  respa_enable = 0;
+
+  kokkosable = 1;
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK;
+  datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairLJSmoothLinearKokkos<DeviceType>::~PairLJSmoothLinearKokkos()
+{
+  if (copymode) return;
+
+  if (allocated) {
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->destroy_kokkos(k_cutsq,cutsq);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLJSmoothLinearKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
+{
+  eflag = eflag_in;
+  vflag = vflag_in;
+
+  if (neighflag == FULL) no_virial_fdotr_compute = 1;
+
+  ev_init(eflag,vflag,0);
+
+  // reallocate per-atom arrays if necessary
+
+  if (eflag_atom) {
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+    d_eatom = k_eatom.view<DeviceType>();
+  }
+  if (vflag_atom) {
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,"pair:vatom");
+    d_vatom = k_vatom.view<DeviceType>();
+  }
+
+  atomKK->sync(execution_space,datamask_read);
+  k_cutsq.template sync<DeviceType>();
+  k_params.template sync<DeviceType>();
+  if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
+  else atomKK->modified(execution_space,F_MASK);
+
+  x = atomKK->k_x.view<DeviceType>();
+  c_x = atomKK->k_x.view<DeviceType>();
+  f = atomKK->k_f.view<DeviceType>();
+  type = atomKK->k_type.view<DeviceType>();
+  nlocal = atom->nlocal;
+  nall = atom->nlocal + atom->nghost;
+  newton_pair = force->newton_pair;
+  special_lj[0] = static_cast<KK_FLOAT>(force->special_lj[0]);
+  special_lj[1] = static_cast<KK_FLOAT>(force->special_lj[1]);
+  special_lj[2] = static_cast<KK_FLOAT>(force->special_lj[2]);
+  special_lj[3] = static_cast<KK_FLOAT>(force->special_lj[3]);
+
+  // loop over neighbors of my atoms
+
+  copymode = 1;
+
+  EV_FLOAT ev = pair_compute<PairLJSmoothLinearKokkos<DeviceType>,void >(this,(NeighListKokkos<DeviceType>*)list);
+
+  if (eflag_global) eng_vdwl += static_cast<double>(ev.evdwl);
+  if (vflag_global) {
+    virial[0] += static_cast<double>(ev.v[0]);
+    virial[1] += static_cast<double>(ev.v[1]);
+    virial[2] += static_cast<double>(ev.v[2]);
+    virial[3] += static_cast<double>(ev.v[3]);
+    virial[4] += static_cast<double>(ev.v[4]);
+    virial[5] += static_cast<double>(ev.v[5]);
+  }
+
+  if (eflag_atom) {
+    k_eatom.template modify<DeviceType>();
+    k_eatom.sync_host();
+  }
+
+  if (vflag_atom) {
+    k_vatom.template modify<DeviceType>();
+    k_vatom.sync_host();
+  }
+
+  if (vflag_fdotr) pair_virial_fdotr_compute(this);
+
+  copymode = 0;
+}
+
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+KK_FLOAT PairLJSmoothLinearKokkos<DeviceType>::
+compute_fpair(const KK_FLOAT &rsq, const int &, const int &, const int &itype, const int &jtype) const {
+  const KK_FLOAT r2inv = static_cast<KK_FLOAT>(1.0) / rsq;
+  const KK_FLOAT r6inv = r2inv*r2inv*r2inv;
+  const KK_FLOAT rinv = Kokkos::sqrt(r2inv);
+
+  const KK_FLOAT lj1 = (STACKPARAMS?m_params[itype][jtype].lj1:params(itype,jtype).lj1);
+  const KK_FLOAT lj2 = (STACKPARAMS?m_params[itype][jtype].lj2:params(itype,jtype).lj2);
+  const KK_FLOAT dljcut = (STACKPARAMS?m_params[itype][jtype].dljcut:params(itype,jtype).dljcut);
+
+  const KK_FLOAT forcelj = rinv*r6inv*(lj1*r6inv - lj2) - dljcut;
+
+  return forcelj*rinv;
+}
+
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+KK_FLOAT PairLJSmoothLinearKokkos<DeviceType>::
+compute_evdwl(const KK_FLOAT &rsq, const int &, const int &, const int &itype, const int &jtype) const {
+  const KK_FLOAT r2inv = static_cast<KK_FLOAT>(1.0) / rsq;
+  const KK_FLOAT r6inv = r2inv*r2inv*r2inv;
+  const KK_FLOAT r = Kokkos::sqrt(rsq);
+
+  const KK_FLOAT lj3 = (STACKPARAMS?m_params[itype][jtype].lj3:params(itype,jtype).lj3);
+  const KK_FLOAT lj4 = (STACKPARAMS?m_params[itype][jtype].lj4:params(itype,jtype).lj4);
+  const KK_FLOAT ljcut = (STACKPARAMS?m_params[itype][jtype].ljcut:params(itype,jtype).ljcut);
+  const KK_FLOAT dljcut = (STACKPARAMS?m_params[itype][jtype].dljcut:params(itype,jtype).dljcut);
+  const KK_FLOAT cut = (STACKPARAMS?m_params[itype][jtype].cut:params(itype,jtype).cut);
+
+  return r6inv*(lj3*r6inv - lj4) - ljcut + (r - cut)*dljcut;
+}
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLJSmoothLinearKokkos<DeviceType>::allocate()
+{
+  PairLJSmoothLinear::allocate();
+
+  int n = atom->ntypes;
+  memory->destroy(cutsq);
+  memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
+  d_cutsq = k_cutsq.template view<DeviceType>();
+  k_params = Kokkos::DualView<params_lj**,Kokkos::LayoutRight,DeviceType>("PairLJSmoothLinear::params",n+1,n+1);
+  params = k_params.template view<DeviceType>();
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLJSmoothLinearKokkos<DeviceType>::init_style()
+{
+  PairLJSmoothLinear::init_style();
+
+  // error if rRESPA with inner levels
+
+  if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) {
+    int respa = 0;
+    if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
+    if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
+    if (respa)
+      error->all(FLERR,"Cannot use Kokkos pair style with rRESPA inner/middle");
+  }
+
+  // adjust neighbor list request for KOKKOS
+
+  neighflag = lmp->kokkos->neighflag;
+  auto request = neighbor->find_request(this);
+  request->set_kokkos_host(std::is_same_v<DeviceType,LMPHostType> &&
+                           !std::is_same_v<DeviceType,LMPDeviceType>);
+  request->set_kokkos_device(std::is_same_v<DeviceType,LMPDeviceType>);
+  if (neighflag == FULL) request->enable_full();
+
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+double PairLJSmoothLinearKokkos<DeviceType>::init_one(int i, int j)
+{
+  double cutone = PairLJSmoothLinear::init_one(i,j);
+
+  k_params.view_host()(i,j).lj1 = static_cast<KK_FLOAT>(lj1[i][j]);
+  k_params.view_host()(i,j).lj2 = static_cast<KK_FLOAT>(lj2[i][j]);
+  k_params.view_host()(i,j).lj3 = static_cast<KK_FLOAT>(lj3[i][j]);
+  k_params.view_host()(i,j).lj4 = static_cast<KK_FLOAT>(lj4[i][j]);
+  k_params.view_host()(i,j).ljcut = static_cast<KK_FLOAT>(ljcut[i][j]);
+  k_params.view_host()(i,j).dljcut = static_cast<KK_FLOAT>(dljcut[i][j]);
+  k_params.view_host()(i,j).cut = static_cast<KK_FLOAT>(cut[i][j]);
+  k_params.view_host()(i,j).cutsq = static_cast<KK_FLOAT>(cutone*cutone);
+  k_params.view_host()(j,i) = k_params.view_host()(i,j);
+  if (i<MAX_TYPES_STACKPARAMS+1 && j<MAX_TYPES_STACKPARAMS+1) {
+    m_params[i][j] = m_params[j][i] = k_params.view_host()(i,j);
+    m_cutsq[j][i] = m_cutsq[i][j] = static_cast<KK_FLOAT>(cutone*cutone);
+  }
+
+  k_cutsq.view_host()(i,j) = k_cutsq.view_host()(j,i) = cutone*cutone;
+  k_cutsq.modify_host();
+  k_params.modify_host();
+
+  return cutone;
+}
+
+namespace LAMMPS_NS {
+template class PairLJSmoothLinearKokkos<LMPDeviceType>;
+#ifdef LMP_KOKKOS_GPU
+template class PairLJSmoothLinearKokkos<LMPHostType>;
+#endif
+}
+
diff --git a/src/KOKKOS/pair_lj_smooth_linear_kokkos.h b/src/KOKKOS/pair_lj_smooth_linear_kokkos.h
new file mode 100644
index 00000000000..2be49c128be
--- /dev/null
+++ b/src/KOKKOS/pair_lj_smooth_linear_kokkos.h
@@ -0,0 +1,122 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+// clang-format off
+PairStyle(lj/smooth/linear/kk,PairLJSmoothLinearKokkos<LMPDeviceType>);
+PairStyle(lj/smooth/linear/kk/device,PairLJSmoothLinearKokkos<LMPDeviceType>);
+PairStyle(lj/smooth/linear/kk/host,PairLJSmoothLinearKokkos<LMPHostType>);
+PairStyle(lj/sf/kk,PairLJSmoothLinearKokkos<LMPDeviceType>);
+PairStyle(lj/sf/kk/device,PairLJSmoothLinearKokkos<LMPDeviceType>);
+PairStyle(lj/sf/kk/host,PairLJSmoothLinearKokkos<LMPHostType>);
+// clang-format on
+#else
+
+// clang-format off
+#ifndef LMP_PAIR_LJ_SMOOTH_LINEAR_KOKKOS_H
+#define LMP_PAIR_LJ_SMOOTH_LINEAR_KOKKOS_H
+
+#include "pair_kokkos.h"
+#include "pair_lj_smooth_linear.h"
+#include "neigh_list_kokkos.h"
+
+namespace LAMMPS_NS {
+
+template<class DeviceType>
+class PairLJSmoothLinearKokkos : public PairLJSmoothLinear {
+ public:
+  enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF};
+  enum {COUL_FLAG=0};
+  typedef DeviceType device_type;
+  typedef ArrayTypes<DeviceType> AT;
+  PairLJSmoothLinearKokkos(class LAMMPS *);
+  ~PairLJSmoothLinearKokkos() override;
+
+  void compute(int, int) override;
+
+  void init_style() override;
+  double init_one(int, int) override;
+
+  struct params_lj{
+// NOLINTNEXTLINE
+    KOKKOS_INLINE_FUNCTION
+    params_lj() {cutsq=0;cut=0;lj1=0;lj2=0;lj3=0;lj4=0;ljcut=0;dljcut=0;};
+// NOLINTNEXTLINE
+    KOKKOS_INLINE_FUNCTION
+    params_lj(int /*i*/) {cutsq=0;cut=0;lj1=0;lj2=0;lj3=0;lj4=0;ljcut=0;dljcut=0;};
+    KK_FLOAT cutsq,cut,lj1,lj2,lj3,lj4,ljcut,dljcut;
+  };
+
+ protected:
+  template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  KK_FLOAT compute_fpair(const KK_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  KK_FLOAT compute_evdwl(const KK_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  KK_FLOAT compute_ecoul(const KK_FLOAT& /*rsq*/, const int& /*i*/, const int& /*j*/,
+                        const int& /*itype*/, const int& /*jtype*/) const { return 0; }
+
+  Kokkos::DualView<params_lj**,Kokkos::LayoutRight,DeviceType> k_params;
+  typename Kokkos::DualView<params_lj**,Kokkos::LayoutRight,DeviceType>::t_dev_const_um params;
+  params_lj m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];  // hardwired to space for 12 atom types
+  KK_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  typename AT::t_kkfloat_1d_3_lr_randomread x;
+  typename AT::t_kkfloat_1d_3_lr c_x;
+  typename AT::t_kkacc_1d_3 f;
+  typename AT::t_int_1d_randomread type;
+
+  DAT::ttransform_kkacc_1d k_eatom;
+  DAT::ttransform_kkacc_1d_6 k_vatom;
+  typename AT::t_kkacc_1d d_eatom;
+  typename AT::t_kkacc_1d_6 d_vatom;
+
+  int newton_pair;
+  KK_FLOAT special_lj[4];
+
+  DAT::ttransform_kkfloat_2d k_cutsq;
+  typename AT::t_kkfloat_2d d_cutsq;
+
+
+  int neighflag;
+  int nlocal,nall,eflag,vflag;
+
+  void allocate() override;
+  friend struct PairComputeFunctor<PairLJSmoothLinearKokkos,FULL,true,0>;
+  friend struct PairComputeFunctor<PairLJSmoothLinearKokkos,FULL,true,1>;
+  friend struct PairComputeFunctor<PairLJSmoothLinearKokkos,HALF,true>;
+  friend struct PairComputeFunctor<PairLJSmoothLinearKokkos,HALFTHREAD,true>;
+  friend struct PairComputeFunctor<PairLJSmoothLinearKokkos,FULL,false,0>;
+  friend struct PairComputeFunctor<PairLJSmoothLinearKokkos,FULL,false,1>;
+  friend struct PairComputeFunctor<PairLJSmoothLinearKokkos,HALF,false>;
+  friend struct PairComputeFunctor<PairLJSmoothLinearKokkos,HALFTHREAD,false>;
+  friend EV_FLOAT pair_compute_neighlist<PairLJSmoothLinearKokkos,FULL,0>(PairLJSmoothLinearKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairLJSmoothLinearKokkos,FULL,1>(PairLJSmoothLinearKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairLJSmoothLinearKokkos,HALF>(PairLJSmoothLinearKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairLJSmoothLinearKokkos,HALFTHREAD>(PairLJSmoothLinearKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute<PairLJSmoothLinearKokkos>(PairLJSmoothLinearKokkos*,NeighListKokkos<DeviceType>*);
+  friend void pair_virial_fdotr_compute<PairLJSmoothLinearKokkos>(PairLJSmoothLinearKokkos*);
+};
+
+}
+
+#endif
+#endif
+
diff --git a/src/KOKKOS/pair_mliap_kokkos.cpp b/src/KOKKOS/pair_mliap_kokkos.cpp
index 79ea8a39d8f..cf8dc7d69a1 100644
--- a/src/KOKKOS/pair_mliap_kokkos.cpp
+++ b/src/KOKKOS/pair_mliap_kokkos.cpp
@@ -355,7 +355,7 @@ int PairMLIAPKokkos<DeviceType>::forward_comm(CommType* copy_from_, CommType* co
   copy_from = copy_from_;
   comm_forward = vec_len=vl;
 
-  Kokkos::parallel_for((atom->nlocal+atom->nghost)*vl, KOKKOS_LAMBDA (int i) {
+  Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType>(0,(atom->nlocal+atom->nghost)*vl), KOKKOS_LAMBDA (int i) {
     copy_to_[i] = copy_from_[i];
   });
   //call comm
@@ -381,14 +381,14 @@ int PairMLIAPKokkos<DeviceType>::reverse_comm(CommType* copy_from_, CommType* co
   copy_from = copy_from_;
   comm_reverse = vec_len = vl;
 
-  Kokkos::parallel_for((atom->nlocal+atom->nghost)*vl, KOKKOS_LAMBDA (int i) {
+  Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType>(0,(atom->nlocal+atom->nghost)*vl), KOKKOS_LAMBDA (int i) {
     copy_to_[i] = copy_from_[i]; // Copy inputs
   });
 
   comm->reverse_comm(this);
 
   Kokkos::parallel_for(
-    Kokkos::RangePolicy<>( (atom->nlocal)*vl,(atom->nlocal + atom->nghost)*vl),
+    Kokkos::RangePolicy<DeviceType>( (atom->nlocal)*vl,(atom->nlocal + atom->nghost)*vl),
     KOKKOS_LAMBDA (int i) {
     copy_to_[i] = 0; //Zero out ghosts
   });
@@ -425,7 +425,7 @@ int PairMLIAPKokkos<DeviceType>::pack_forward_comm_kokkos(
   auto val=fill.view<DeviceType>();
   int nf=vec_len;
   auto to=copy_to;
-  Kokkos::parallel_for(nv*nf, KOKKOS_LAMBDA (int start) {
+  Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType>(0,nv*nf), KOKKOS_LAMBDA (int start) {
       const int i = start/nf;
       const int gstart=idx(i)*nf;
       const int j = start%nf;
@@ -496,7 +496,7 @@ void PairMLIAPKokkos<DeviceType>::unpack_forward_comm_kokkos(
   auto val=fill.view<DeviceType>();
   int nf=vec_len;
   auto to=copy_to;
-  Kokkos::parallel_for(nv*nf, KOKKOS_LAMBDA (int start) {
+  Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType>(0,nv*nf), KOKKOS_LAMBDA (int start) {
       const int i=start/nf;
       const int gstart=(first_up+i)*nf;
       const int j=start%nf;
@@ -559,7 +559,7 @@ int PairMLIAPKokkos<DeviceType>::pack_reverse_comm_kokkos(int nv, int first_up,
   int nf=vec_len;
   auto val=fill.view<DeviceType>();
   auto to=copy_to;
-  Kokkos::parallel_for(nv*nf, KOKKOS_LAMBDA (int start) {
+  Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType>(0,nv*nf), KOKKOS_LAMBDA (int start) {
       const int i = start/nf;
       const int gstart=(first_up+i)*nf;
       const int j = start%nf;
@@ -627,7 +627,7 @@ void PairMLIAPKokkos<DeviceType>::unpack_reverse_comm_kokkos(int nv, DAT::tdual_
   auto val=fill.view<DeviceType>();
   auto idx=idx_v.view<DeviceType>();
   auto to=copy_to;
-  Kokkos::parallel_for(nv*nf, KOKKOS_LAMBDA (int start) {
+  Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType>(0,nv*nf), KOKKOS_LAMBDA (int start) {
       const int i = start/nf;
       const int gstart=idx(i)*nf;
       const int j=start%nf;
diff --git a/src/KOKKOS/pair_morse_soft_kokkos.cpp b/src/KOKKOS/pair_morse_soft_kokkos.cpp
new file mode 100644
index 00000000000..0b1508b5f97
--- /dev/null
+++ b/src/KOKKOS/pair_morse_soft_kokkos.cpp
@@ -0,0 +1,281 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "pair_morse_soft_kokkos.h"
+
+#include "atom_kokkos.h"
+#include "atom_masks.h"
+#include "error.h"
+#include "force.h"
+#include "kokkos.h"
+#include "math_special.h"
+#include "memory_kokkos.h"
+#include "neigh_request.h"
+#include "neighbor.h"
+#include "respa.h"
+#include "update.h"
+
+#include <cmath>
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairMorseSoftKokkos<DeviceType>::PairMorseSoftKokkos(LAMMPS *lmp) : PairMorseSoft(lmp)
+{
+  respa_enable = 0;
+
+  kokkosable = 1;
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK;
+  datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairMorseSoftKokkos<DeviceType>::~PairMorseSoftKokkos()
+{
+  if (copymode) return;
+
+  if (allocated) {
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->destroy_kokkos(k_cutsq,cutsq);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairMorseSoftKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
+{
+  eflag = eflag_in;
+  vflag = vflag_in;
+
+  if (neighflag == FULL) no_virial_fdotr_compute = 1;
+
+  ev_init(eflag,vflag,0);
+
+  // reallocate per-atom arrays if necessary
+
+  if (eflag_atom) {
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+    d_eatom = k_eatom.view<DeviceType>();
+  }
+  if (vflag_atom) {
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,"pair:vatom");
+    d_vatom = k_vatom.view<DeviceType>();
+  }
+
+  atomKK->sync(execution_space,datamask_read);
+  k_cutsq.template sync<DeviceType>();
+  k_params.template sync<DeviceType>();
+  if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
+  else atomKK->modified(execution_space,F_MASK);
+
+  x = atomKK->k_x.view<DeviceType>();
+  c_x = atomKK->k_x.view<DeviceType>();
+  f = atomKK->k_f.view<DeviceType>();
+  type = atomKK->k_type.view<DeviceType>();
+  nlocal = atom->nlocal;
+  nall = atom->nlocal + atom->nghost;
+  newton_pair = force->newton_pair;
+  special_lj[0] = static_cast<KK_FLOAT>(force->special_lj[0]);
+  special_lj[1] = static_cast<KK_FLOAT>(force->special_lj[1]);
+  special_lj[2] = static_cast<KK_FLOAT>(force->special_lj[2]);
+  special_lj[3] = static_cast<KK_FLOAT>(force->special_lj[3]);
+
+  // loop over neighbors of my atoms
+
+  copymode = 1;
+
+  EV_FLOAT ev = pair_compute<PairMorseSoftKokkos<DeviceType>,void >(this,(NeighListKokkos<DeviceType>*)list);
+
+  if (eflag_global) eng_vdwl += static_cast<double>(ev.evdwl);
+  if (vflag_global) {
+    virial[0] += static_cast<double>(ev.v[0]);
+    virial[1] += static_cast<double>(ev.v[1]);
+    virial[2] += static_cast<double>(ev.v[2]);
+    virial[3] += static_cast<double>(ev.v[3]);
+    virial[4] += static_cast<double>(ev.v[4]);
+    virial[5] += static_cast<double>(ev.v[5]);
+  }
+
+  if (eflag_atom) {
+    k_eatom.template modify<DeviceType>();
+    k_eatom.sync_host();
+  }
+
+  if (vflag_atom) {
+    k_vatom.template modify<DeviceType>();
+    k_vatom.sync_host();
+  }
+
+  if (vflag_fdotr) pair_virial_fdotr_compute(this);
+
+  copymode = 0;
+}
+
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+KK_FLOAT PairMorseSoftKokkos<DeviceType>::
+compute_fpair(const KK_FLOAT &rsq, const int &, const int &, const int &itype, const int &jtype) const {
+  const KK_FLOAT r = Kokkos::sqrt(rsq);
+  if (r == static_cast<KK_FLOAT>(0.0)) return static_cast<KK_FLOAT>(0.0);
+
+  const KK_FLOAT alpha  = (STACKPARAMS?m_params[itype][jtype].alpha:params(itype,jtype).alpha);
+  const KK_FLOAT r0     = (STACKPARAMS?m_params[itype][jtype].r0:params(itype,jtype).r0);
+  const KK_FLOAT morse1 = (STACKPARAMS?m_params[itype][jtype].morse1:params(itype,jtype).morse1);
+  const KK_FLOAT bs     = (STACKPARAMS?m_params[itype][jtype].bs:params(itype,jtype).bs);
+  const KK_FLOAT vs     = (STACKPARAMS?m_params[itype][jtype].vs:params(itype,jtype).vs);
+
+  const KK_FLOAT dexp  = Kokkos::exp(-alpha*(r - r0));
+  const KK_FLOAT dexp2 = dexp*dexp;
+  const KK_FLOAT dexp3 = dexp2*dexp;
+
+  // already a force/r quantity, as in the base style
+
+  return (static_cast<KK_FLOAT>(3.0)*alpha*bs*dexp3 + vs*morse1*(dexp2 - dexp)) / r;
+}
+
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+KK_FLOAT PairMorseSoftKokkos<DeviceType>::
+compute_evdwl(const KK_FLOAT &rsq, const int &, const int &, const int &itype, const int &jtype) const {
+  const KK_FLOAT d0     = (STACKPARAMS?m_params[itype][jtype].d0:params(itype,jtype).d0);
+  const KK_FLOAT alpha  = (STACKPARAMS?m_params[itype][jtype].alpha:params(itype,jtype).alpha);
+  const KK_FLOAT r0     = (STACKPARAMS?m_params[itype][jtype].r0:params(itype,jtype).r0);
+  const KK_FLOAT bs     = (STACKPARAMS?m_params[itype][jtype].bs:params(itype,jtype).bs);
+  const KK_FLOAT vs     = (STACKPARAMS?m_params[itype][jtype].vs:params(itype,jtype).vs);
+
+  const KK_FLOAT dexp  = Kokkos::exp(-alpha*(Kokkos::sqrt(rsq) - r0));
+  const KK_FLOAT dexp2 = dexp*dexp;
+  const KK_FLOAT dexp3 = dexp2*dexp;
+
+  // as in PairMorseSoft::compute(), which does not subtract offset[][]
+
+  return vs*d0*dexp*(dexp - static_cast<KK_FLOAT>(2.0)) + bs*dexp3;
+}
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairMorseSoftKokkos<DeviceType>::allocate()
+{
+  PairMorseSoft::allocate();
+
+  int n = atom->ntypes;
+  memory->destroy(cutsq);
+  memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
+  d_cutsq = k_cutsq.template view<DeviceType>();
+  k_params = Kokkos::DualView<params_lj**,Kokkos::LayoutRight,DeviceType>("PairMorseSoft::params",n+1,n+1);
+  params = k_params.template view<DeviceType>();
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairMorseSoftKokkos<DeviceType>::init_style()
+{
+  PairMorseSoft::init_style();
+
+  // error if rRESPA with inner levels
+
+  if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) {
+    int respa = 0;
+    if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
+    if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
+    if (respa)
+      error->all(FLERR,"Cannot use Kokkos pair style with rRESPA inner/middle");
+  }
+
+  // adjust neighbor list request for KOKKOS
+
+  neighflag = lmp->kokkos->neighflag;
+  auto request = neighbor->find_request(this);
+  request->set_kokkos_host(std::is_same_v<DeviceType,LMPHostType> &&
+                           !std::is_same_v<DeviceType,LMPDeviceType>);
+  request->set_kokkos_device(std::is_same_v<DeviceType,LMPDeviceType>);
+  if (neighflag == FULL) request->enable_full();
+
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+double PairMorseSoftKokkos<DeviceType>::init_one(int i, int j)
+{
+  double cutone = PairMorseSoft::init_one(i,j);
+
+  // fold the lambda-dependent scaling, which is constant per type pair,
+  // into the two prefactors bs and vs
+
+  const double D = d0[i][j];
+  const double a = alpha[i][j];
+  const double x0 = r0[i][j];
+  const double l = lambda[i][j];
+  const double B = -2.0*D*exp(-2.0*a*x0)*(exp(a*x0) - 1.0)/3.0;
+
+  double bs,vs;
+  if (l >= shift_range) {
+    bs = B*(l - 1.0)/(shift_range - 1.0);
+    vs = 1.0;
+  } else {
+    const double llf = MathSpecial::powint(l/shift_range,nlambda);
+    bs = B*llf;
+    vs = llf;
+  }
+
+  k_params.view_host()(i,j).d0 = static_cast<KK_FLOAT>(D);
+  k_params.view_host()(i,j).alpha = static_cast<KK_FLOAT>(a);
+  k_params.view_host()(i,j).r0 = static_cast<KK_FLOAT>(x0);
+  k_params.view_host()(i,j).morse1 = static_cast<KK_FLOAT>(morse1[i][j]);
+  k_params.view_host()(i,j).bs = static_cast<KK_FLOAT>(bs);
+  k_params.view_host()(i,j).vs = static_cast<KK_FLOAT>(vs);
+  k_params.view_host()(i,j).cutsq = static_cast<KK_FLOAT>(cutone*cutone);
+  k_params.view_host()(j,i) = k_params.view_host()(i,j);
+  if (i<MAX_TYPES_STACKPARAMS+1 && j<MAX_TYPES_STACKPARAMS+1) {
+    m_params[i][j] = m_params[j][i] = k_params.view_host()(i,j);
+    m_cutsq[j][i] = m_cutsq[i][j] = static_cast<KK_FLOAT>(cutone*cutone);
+  }
+
+  k_cutsq.view_host()(i,j) = k_cutsq.view_host()(j,i) = cutone*cutone;
+  k_cutsq.modify_host();
+  k_params.modify_host();
+
+  return cutone;
+}
+
+namespace LAMMPS_NS {
+template class PairMorseSoftKokkos<LMPDeviceType>;
+#ifdef LMP_KOKKOS_GPU
+template class PairMorseSoftKokkos<LMPHostType>;
+#endif
+}
+
diff --git a/src/KOKKOS/pair_morse_soft_kokkos.h b/src/KOKKOS/pair_morse_soft_kokkos.h
new file mode 100644
index 00000000000..faeece6ef2c
--- /dev/null
+++ b/src/KOKKOS/pair_morse_soft_kokkos.h
@@ -0,0 +1,123 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+// clang-format off
+PairStyle(morse/soft/kk,PairMorseSoftKokkos<LMPDeviceType>);
+PairStyle(morse/soft/kk/device,PairMorseSoftKokkos<LMPDeviceType>);
+PairStyle(morse/soft/kk/host,PairMorseSoftKokkos<LMPHostType>);
+// clang-format on
+#else
+
+// clang-format off
+#ifndef LMP_PAIR_MORSE_SOFT_KOKKOS_H
+#define LMP_PAIR_MORSE_SOFT_KOKKOS_H
+
+#include "pair_kokkos.h"
+#include "pair_morse_soft.h"
+#include "neigh_list_kokkos.h"
+
+namespace LAMMPS_NS {
+
+template<class DeviceType>
+class PairMorseSoftKokkos : public PairMorseSoft {
+ public:
+  enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF};
+  enum {COUL_FLAG=0};
+  typedef DeviceType device_type;
+  typedef ArrayTypes<DeviceType> AT;
+  PairMorseSoftKokkos(class LAMMPS *);
+  ~PairMorseSoftKokkos() override;
+
+  void compute(int, int) override;
+
+  void init_style() override;
+  double init_one(int, int) override;
+
+  // bs and vs fold the per-type-pair lambda scaling of the base style:
+  //   bs = B*s1 (or B*llf) multiplies the exp(-3*alpha*dr) term
+  //   vs = 1 (or llf) multiplies the plain Morse term
+
+  struct params_lj{
+// NOLINTNEXTLINE
+    KOKKOS_INLINE_FUNCTION
+    params_lj() {cutsq=0;d0=0;alpha=0;r0=0;morse1=0;bs=0;vs=0;};
+// NOLINTNEXTLINE
+    KOKKOS_INLINE_FUNCTION
+    params_lj(int /*i*/) {cutsq=0;d0=0;alpha=0;r0=0;morse1=0;bs=0;vs=0;};
+    KK_FLOAT cutsq,d0,alpha,r0,morse1,bs,vs;
+  };
+
+ protected:
+  template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  KK_FLOAT compute_fpair(const KK_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  KK_FLOAT compute_evdwl(const KK_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  KK_FLOAT compute_ecoul(const KK_FLOAT& /*rsq*/, const int& /*i*/, const int& /*j*/,
+                        const int& /*itype*/, const int& /*jtype*/) const { return 0; }
+
+  Kokkos::DualView<params_lj**,Kokkos::LayoutRight,DeviceType> k_params;
+  typename Kokkos::DualView<params_lj**,Kokkos::LayoutRight,DeviceType>::t_dev_const_um params;
+  params_lj m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];  // hardwired to space for 12 atom types
+  KK_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  typename AT::t_kkfloat_1d_3_lr_randomread x;
+  typename AT::t_kkfloat_1d_3_lr c_x;
+  typename AT::t_kkacc_1d_3 f;
+  typename AT::t_int_1d_randomread type;
+
+  DAT::ttransform_kkacc_1d k_eatom;
+  DAT::ttransform_kkacc_1d_6 k_vatom;
+  typename AT::t_kkacc_1d d_eatom;
+  typename AT::t_kkacc_1d_6 d_vatom;
+
+  int newton_pair;
+  KK_FLOAT special_lj[4];
+
+  DAT::ttransform_kkfloat_2d k_cutsq;
+  typename AT::t_kkfloat_2d d_cutsq;
+
+
+  int neighflag;
+  int nlocal,nall,eflag,vflag;
+
+  void allocate() override;
+  friend struct PairComputeFunctor<PairMorseSoftKokkos,FULL,true,0>;
+  friend struct PairComputeFunctor<PairMorseSoftKokkos,FULL,true,1>;
+  friend struct PairComputeFunctor<PairMorseSoftKokkos,HALF,true>;
+  friend struct PairComputeFunctor<PairMorseSoftKokkos,HALFTHREAD,true>;
+  friend struct PairComputeFunctor<PairMorseSoftKokkos,FULL,false,0>;
+  friend struct PairComputeFunctor<PairMorseSoftKokkos,FULL,false,1>;
+  friend struct PairComputeFunctor<PairMorseSoftKokkos,HALF,false>;
+  friend struct PairComputeFunctor<PairMorseSoftKokkos,HALFTHREAD,false>;
+  friend EV_FLOAT pair_compute_neighlist<PairMorseSoftKokkos,FULL,0>(PairMorseSoftKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairMorseSoftKokkos,FULL,1>(PairMorseSoftKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairMorseSoftKokkos,HALF>(PairMorseSoftKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairMorseSoftKokkos,HALFTHREAD>(PairMorseSoftKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute<PairMorseSoftKokkos>(PairMorseSoftKokkos*,NeighListKokkos<DeviceType>*);
+  friend void pair_virial_fdotr_compute<PairMorseSoftKokkos>(PairMorseSoftKokkos*);
+};
+
+}
+
+#endif
+#endif
+
diff --git a/src/KOKKOS/pair_nm_cut_split_kokkos.cpp b/src/KOKKOS/pair_nm_cut_split_kokkos.cpp
new file mode 100644
index 00000000000..150490798a1
--- /dev/null
+++ b/src/KOKKOS/pair_nm_cut_split_kokkos.cpp
@@ -0,0 +1,288 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "pair_nm_cut_split_kokkos.h"
+
+#include "atom_kokkos.h"
+#include "atom_masks.h"
+#include "error.h"
+#include "force.h"
+#include "kokkos.h"
+#include "memory_kokkos.h"
+#include "neigh_request.h"
+#include "neighbor.h"
+#include "respa.h"
+#include "update.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairNMCutSplitKokkos<DeviceType>::PairNMCutSplitKokkos(LAMMPS *lmp) : PairNMCutSplit(lmp)
+{
+  respa_enable = 0;
+
+  kokkosable = 1;
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK;
+  datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairNMCutSplitKokkos<DeviceType>::~PairNMCutSplitKokkos()
+{
+  if (copymode) return;
+
+  if (allocated) {
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->destroy_kokkos(k_cutsq,cutsq);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairNMCutSplitKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
+{
+  eflag = eflag_in;
+  vflag = vflag_in;
+
+  if (neighflag == FULL) no_virial_fdotr_compute = 1;
+
+  ev_init(eflag,vflag,0);
+
+  // reallocate per-atom arrays if necessary
+
+  if (eflag_atom) {
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+    d_eatom = k_eatom.view<DeviceType>();
+  }
+  if (vflag_atom) {
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,"pair:vatom");
+    d_vatom = k_vatom.view<DeviceType>();
+  }
+
+  atomKK->sync(execution_space,datamask_read);
+  k_cutsq.template sync<DeviceType>();
+  k_params.template sync<DeviceType>();
+  if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
+  else atomKK->modified(execution_space,F_MASK);
+
+  x = atomKK->k_x.view<DeviceType>();
+  c_x = atomKK->k_x.view<DeviceType>();
+  f = atomKK->k_f.view<DeviceType>();
+  type = atomKK->k_type.view<DeviceType>();
+  nlocal = atom->nlocal;
+  nall = atom->nlocal + atom->nghost;
+  newton_pair = force->newton_pair;
+  special_lj[0] = static_cast<KK_FLOAT>(force->special_lj[0]);
+  special_lj[1] = static_cast<KK_FLOAT>(force->special_lj[1]);
+  special_lj[2] = static_cast<KK_FLOAT>(force->special_lj[2]);
+  special_lj[3] = static_cast<KK_FLOAT>(force->special_lj[3]);
+
+  // loop over neighbors of my atoms
+
+  copymode = 1;
+
+  EV_FLOAT ev = pair_compute<PairNMCutSplitKokkos<DeviceType>,void >(this,(NeighListKokkos<DeviceType>*)list);
+
+  if (eflag_global) eng_vdwl += static_cast<double>(ev.evdwl);
+  if (vflag_global) {
+    virial[0] += static_cast<double>(ev.v[0]);
+    virial[1] += static_cast<double>(ev.v[1]);
+    virial[2] += static_cast<double>(ev.v[2]);
+    virial[3] += static_cast<double>(ev.v[3]);
+    virial[4] += static_cast<double>(ev.v[4]);
+    virial[5] += static_cast<double>(ev.v[5]);
+  }
+
+  if (eflag_atom) {
+    k_eatom.template modify<DeviceType>();
+    k_eatom.sync_host();
+  }
+
+  if (vflag_atom) {
+    k_vatom.template modify<DeviceType>();
+    k_vatom.sync_host();
+  }
+
+  if (vflag_fdotr) pair_virial_fdotr_compute(this);
+
+  copymode = 0;
+}
+
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+KK_FLOAT PairNMCutSplitKokkos<DeviceType>::
+compute_fpair(const KK_FLOAT &rsq, const int &, const int &, const int &itype, const int &jtype) const {
+  const KK_FLOAT r2inv = static_cast<KK_FLOAT>(1.0) / rsq;
+  const KK_FLOAT r = Kokkos::sqrt(rsq);
+
+  const KK_FLOAT r0sq = (STACKPARAMS?m_params[itype][jtype].r0sq:params(itype,jtype).r0sq);
+
+  KK_FLOAT forcenm;
+  if (rsq < r0sq) {
+
+    // r < r0: generalized n-m form with runtime real exponents
+
+    const KK_FLOAT e0nm = (STACKPARAMS?m_params[itype][jtype].e0nm:params(itype,jtype).e0nm);
+    const KK_FLOAT nm = (STACKPARAMS?m_params[itype][jtype].nm:params(itype,jtype).nm);
+    const KK_FLOAT nn = (STACKPARAMS?m_params[itype][jtype].nn:params(itype,jtype).nn);
+    const KK_FLOAT mm = (STACKPARAMS?m_params[itype][jtype].mm:params(itype,jtype).mm);
+    const KK_FLOAT r0n = (STACKPARAMS?m_params[itype][jtype].r0n:params(itype,jtype).r0n);
+    const KK_FLOAT r0m = (STACKPARAMS?m_params[itype][jtype].r0m:params(itype,jtype).r0m);
+
+    forcenm = e0nm*nm*(r0n/Kokkos::pow(r,nn) - r0m/Kokkos::pow(r,mm));
+
+  } else {
+
+    // r > r0: plain 12-6 Lennard-Jones
+
+    const KK_FLOAT e0 = (STACKPARAMS?m_params[itype][jtype].e0:params(itype,jtype).e0);
+    const KK_FLOAT r6inv = r2inv*r2inv*r2inv;
+    const KK_FLOAT r12inv = r6inv*r6inv;
+    forcenm = (e0/static_cast<KK_FLOAT>(6.0))*static_cast<KK_FLOAT>(72.0) *
+      (static_cast<KK_FLOAT>(4.0)*r12inv - static_cast<KK_FLOAT>(2.0)*r6inv);
+  }
+
+  return forcenm*r2inv;
+}
+
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+KK_FLOAT PairNMCutSplitKokkos<DeviceType>::
+compute_evdwl(const KK_FLOAT &rsq, const int &, const int &, const int &itype, const int &jtype) const {
+  const KK_FLOAT r2inv = static_cast<KK_FLOAT>(1.0) / rsq;
+
+  const KK_FLOAT r0sq = (STACKPARAMS?m_params[itype][jtype].r0sq:params(itype,jtype).r0sq);
+
+  if (rsq < r0sq) {
+    const KK_FLOAT e0nm = (STACKPARAMS?m_params[itype][jtype].e0nm:params(itype,jtype).e0nm);
+    const KK_FLOAT nn = (STACKPARAMS?m_params[itype][jtype].nn:params(itype,jtype).nn);
+    const KK_FLOAT mm = (STACKPARAMS?m_params[itype][jtype].mm:params(itype,jtype).mm);
+    const KK_FLOAT r0n = (STACKPARAMS?m_params[itype][jtype].r0n:params(itype,jtype).r0n);
+    const KK_FLOAT r0m = (STACKPARAMS?m_params[itype][jtype].r0m:params(itype,jtype).r0m);
+    const KK_FLOAT offset = (STACKPARAMS?m_params[itype][jtype].offset:params(itype,jtype).offset);
+
+    const KK_FLOAT rminv = Kokkos::pow(r2inv,mm/static_cast<KK_FLOAT>(2.0));
+    const KK_FLOAT rninv = Kokkos::pow(r2inv,nn/static_cast<KK_FLOAT>(2.0));
+
+    return e0nm*(mm*r0n*rninv - nn*r0m*rminv) - offset;
+  }
+
+  const KK_FLOAT e0 = (STACKPARAMS?m_params[itype][jtype].e0:params(itype,jtype).e0);
+  const KK_FLOAT r6inv = r2inv*r2inv*r2inv;
+  const KK_FLOAT r12inv = r6inv*r6inv;
+
+  return (e0/static_cast<KK_FLOAT>(6.0)) *
+    (static_cast<KK_FLOAT>(24.0)*r12inv - static_cast<KK_FLOAT>(24.0)*r6inv);
+}
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairNMCutSplitKokkos<DeviceType>::allocate()
+{
+  PairNMCutSplit::allocate();
+
+  int n = atom->ntypes;
+  memory->destroy(cutsq);
+  memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
+  d_cutsq = k_cutsq.template view<DeviceType>();
+  k_params = Kokkos::DualView<params_lj**,Kokkos::LayoutRight,DeviceType>("PairNMCutSplit::params",n+1,n+1);
+  params = k_params.template view<DeviceType>();
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairNMCutSplitKokkos<DeviceType>::init_style()
+{
+  PairNMCutSplit::init_style();
+
+  // error if rRESPA with inner levels
+
+  if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) {
+    int respa = 0;
+    if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
+    if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
+    if (respa)
+      error->all(FLERR,"Cannot use Kokkos pair style with rRESPA inner/middle");
+  }
+
+  // adjust neighbor list request for KOKKOS
+
+  neighflag = lmp->kokkos->neighflag;
+  auto request = neighbor->find_request(this);
+  request->set_kokkos_host(std::is_same_v<DeviceType,LMPHostType> &&
+                           !std::is_same_v<DeviceType,LMPDeviceType>);
+  request->set_kokkos_device(std::is_same_v<DeviceType,LMPDeviceType>);
+  if (neighflag == FULL) request->enable_full();
+
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+double PairNMCutSplitKokkos<DeviceType>::init_one(int i, int j)
+{
+  double cutone = PairNMCutSplit::init_one(i,j);
+
+  k_params.view_host()(i,j).r0sq = static_cast<KK_FLOAT>(r0[i][j]*r0[i][j]);
+  k_params.view_host()(i,j).e0 = static_cast<KK_FLOAT>(e0[i][j]);
+  k_params.view_host()(i,j).e0nm = static_cast<KK_FLOAT>(e0nm[i][j]);
+  k_params.view_host()(i,j).nm = static_cast<KK_FLOAT>(nm[i][j]);
+  k_params.view_host()(i,j).nn = static_cast<KK_FLOAT>(nn[i][j]);
+  k_params.view_host()(i,j).mm = static_cast<KK_FLOAT>(mm[i][j]);
+  k_params.view_host()(i,j).r0n = static_cast<KK_FLOAT>(r0n[i][j]);
+  k_params.view_host()(i,j).r0m = static_cast<KK_FLOAT>(r0m[i][j]);
+  k_params.view_host()(i,j).offset = static_cast<KK_FLOAT>(offset[i][j]);
+  k_params.view_host()(i,j).cutsq = static_cast<KK_FLOAT>(cutone*cutone);
+  k_params.view_host()(j,i) = k_params.view_host()(i,j);
+  if (i<MAX_TYPES_STACKPARAMS+1 && j<MAX_TYPES_STACKPARAMS+1) {
+    m_params[i][j] = m_params[j][i] = k_params.view_host()(i,j);
+    m_cutsq[j][i] = m_cutsq[i][j] = static_cast<KK_FLOAT>(cutone*cutone);
+  }
+
+  k_cutsq.view_host()(i,j) = k_cutsq.view_host()(j,i) = cutone*cutone;
+  k_cutsq.modify_host();
+  k_params.modify_host();
+
+  return cutone;
+}
+
+namespace LAMMPS_NS {
+template class PairNMCutSplitKokkos<LMPDeviceType>;
+#ifdef LMP_KOKKOS_GPU
+template class PairNMCutSplitKokkos<LMPHostType>;
+#endif
+}
+
diff --git a/src/KOKKOS/pair_nm_cut_split_kokkos.h b/src/KOKKOS/pair_nm_cut_split_kokkos.h
new file mode 100644
index 00000000000..4792b6479c9
--- /dev/null
+++ b/src/KOKKOS/pair_nm_cut_split_kokkos.h
@@ -0,0 +1,119 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+// clang-format off
+PairStyle(nm/cut/split/kk,PairNMCutSplitKokkos<LMPDeviceType>);
+PairStyle(nm/cut/split/kk/device,PairNMCutSplitKokkos<LMPDeviceType>);
+PairStyle(nm/cut/split/kk/host,PairNMCutSplitKokkos<LMPHostType>);
+// clang-format on
+#else
+
+// clang-format off
+#ifndef LMP_PAIR_NM_CUT_SPLIT_KOKKOS_H
+#define LMP_PAIR_NM_CUT_SPLIT_KOKKOS_H
+
+#include "pair_kokkos.h"
+#include "pair_nm_cut_split.h"
+#include "neigh_list_kokkos.h"
+
+namespace LAMMPS_NS {
+
+template<class DeviceType>
+class PairNMCutSplitKokkos : public PairNMCutSplit {
+ public:
+  enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF};
+  enum {COUL_FLAG=0};
+  typedef DeviceType device_type;
+  typedef ArrayTypes<DeviceType> AT;
+  PairNMCutSplitKokkos(class LAMMPS *);
+  ~PairNMCutSplitKokkos() override;
+
+  void compute(int, int) override;
+
+  void init_style() override;
+  double init_one(int, int) override;
+
+  struct params_lj{
+// NOLINTNEXTLINE
+    KOKKOS_INLINE_FUNCTION
+    params_lj() {cutsq=0;r0sq=0;e0=0;e0nm=0;nm=0;nn=0;mm=0;r0n=0;r0m=0;offset=0;};
+// NOLINTNEXTLINE
+    KOKKOS_INLINE_FUNCTION
+    params_lj(int /*i*/) {cutsq=0;r0sq=0;e0=0;e0nm=0;nm=0;nn=0;mm=0;r0n=0;r0m=0;offset=0;};
+    KK_FLOAT cutsq,r0sq,e0,e0nm,nm,nn,mm,r0n,r0m,offset;
+  };
+
+ protected:
+  template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  KK_FLOAT compute_fpair(const KK_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  KK_FLOAT compute_evdwl(const KK_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  KK_FLOAT compute_ecoul(const KK_FLOAT& /*rsq*/, const int& /*i*/, const int& /*j*/,
+                        const int& /*itype*/, const int& /*jtype*/) const { return 0; }
+
+  Kokkos::DualView<params_lj**,Kokkos::LayoutRight,DeviceType> k_params;
+  typename Kokkos::DualView<params_lj**,Kokkos::LayoutRight,DeviceType>::t_dev_const_um params;
+  params_lj m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];  // hardwired to space for 12 atom types
+  KK_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  typename AT::t_kkfloat_1d_3_lr_randomread x;
+  typename AT::t_kkfloat_1d_3_lr c_x;
+  typename AT::t_kkacc_1d_3 f;
+  typename AT::t_int_1d_randomread type;
+
+  DAT::ttransform_kkacc_1d k_eatom;
+  DAT::ttransform_kkacc_1d_6 k_vatom;
+  typename AT::t_kkacc_1d d_eatom;
+  typename AT::t_kkacc_1d_6 d_vatom;
+
+  int newton_pair;
+  KK_FLOAT special_lj[4];
+
+  DAT::ttransform_kkfloat_2d k_cutsq;
+  typename AT::t_kkfloat_2d d_cutsq;
+
+
+  int neighflag;
+  int nlocal,nall,eflag,vflag;
+
+  void allocate() override;
+  friend struct PairComputeFunctor<PairNMCutSplitKokkos,FULL,true,0>;
+  friend struct PairComputeFunctor<PairNMCutSplitKokkos,FULL,true,1>;
+  friend struct PairComputeFunctor<PairNMCutSplitKokkos,HALF,true>;
+  friend struct PairComputeFunctor<PairNMCutSplitKokkos,HALFTHREAD,true>;
+  friend struct PairComputeFunctor<PairNMCutSplitKokkos,FULL,false,0>;
+  friend struct PairComputeFunctor<PairNMCutSplitKokkos,FULL,false,1>;
+  friend struct PairComputeFunctor<PairNMCutSplitKokkos,HALF,false>;
+  friend struct PairComputeFunctor<PairNMCutSplitKokkos,HALFTHREAD,false>;
+  friend EV_FLOAT pair_compute_neighlist<PairNMCutSplitKokkos,FULL,0>(PairNMCutSplitKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairNMCutSplitKokkos,FULL,1>(PairNMCutSplitKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairNMCutSplitKokkos,HALF>(PairNMCutSplitKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairNMCutSplitKokkos,HALFTHREAD>(PairNMCutSplitKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute<PairNMCutSplitKokkos>(PairNMCutSplitKokkos*,NeighListKokkos<DeviceType>*);
+  friend void pair_virial_fdotr_compute<PairNMCutSplitKokkos>(PairNMCutSplitKokkos*);
+};
+
+}
+
+#endif
+#endif
+
diff --git a/src/KOKKOS/pair_pace_extrapolation_kokkos.cpp b/src/KOKKOS/pair_pace_extrapolation_kokkos.cpp
index 21d5d786e46..7e32b25eaf9 100644
--- a/src/KOKKOS/pair_pace_extrapolation_kokkos.cpp
+++ b/src/KOKKOS/pair_pace_extrapolation_kokkos.cpp
@@ -64,6 +64,9 @@ PairPACEExtrapolationKokkos<DeviceType>::PairPACEExtrapolationKokkos(LAMMPS *lmp
   datamask_modify = EMPTY_MASK;
 
   host_flag = (execution_space == HostKK);
+
+  neigh_scratch_level = 0;
+  neigh_scratch_warned = 0;
 }
 
 /* ----------------------------------------------------------------------
@@ -501,6 +504,38 @@ double PairPACEExtrapolationKokkos<DeviceType>::init_one(int i, int j)
   return cutone;
 }
 
+/* ----------------------------------------------------------------------
+   select the team scratch memory level for the ComputeNeigh short neighbor
+   list build; falls back from level 0 (fast on-chip shared memory) to level 1
+   (global memory) when the request does not fit into the available shared
+   memory, unless the user forced a level
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+int PairPACEExtrapolationKokkos<DeviceType>::neigh_scratch_level_select(int scratch_size, int max_level0)
+{
+  // honor an explicit user request
+  if (neigh_scratch_request == NEIGH_SCRATCH_SHARED) return 0;
+  if (neigh_scratch_request == NEIGH_SCRATCH_GLOBAL) return 1;
+
+  // automatic: use fast level-0 (shared) scratch when it fits, otherwise fall
+  // back to level-1 (global) scratch. max_level0 is queried from Kokkos rather
+  // than hard-coded, so larger shared-memory limits (e.g. the opt-in >48 KiB
+  // shared memory available in newer Kokkos) are used automatically.
+  if (scratch_size <= max_level0) return 0;
+
+  if (!neigh_scratch_warned && comm->me == 0) {
+    error->warning(FLERR,
+      "Pair pace/extrapolation/kk short neighbor list needs {} bytes of team "
+      "scratch memory but only {} bytes of on-chip (level-0) shared memory are "
+      "available; falling back to slower global (level-1) memory. Reduce the "
+      "neighbor count or use the pair_style 'neigh global' keyword to silence "
+      "this warning.", scratch_size, max_level0);
+    neigh_scratch_warned = 1;
+  }
+  return 1;
+}
+
 /* ----------------------------------------------------------------------
    set coeffs for one or more type pairs
 ------------------------------------------------------------------------- */
@@ -676,7 +711,16 @@ void PairPACEExtrapolationKokkos<DeviceType>::compute(int eflag_in, int vflag_in
       check_team_size_for<TagPairPACEComputeNeigh>(chunk_size,team_size,vector_length);
       int scratch_size = scratch_size_helper<int>(team_size * maxneigh);
       typename Kokkos::TeamPolicy<DeviceType, TagPairPACEComputeNeigh> policy_neigh(chunk_size,team_size,vector_length);
-      policy_neigh = policy_neigh.set_scratch_size(0, Kokkos::PerTeam(scratch_size));
+
+      // The ComputeNeigh kernel caches the short neighbor list in team scratch
+      // memory. On GPUs level-0 scratch is fast on-chip shared memory but is a
+      // scarce resource: with many neighbors and/or atom types the request can
+      // exceed what the device provides and abort the run (see
+      // https://github.com/lammps/lammps/issues/5063). Query the level-0 limit
+      // from Kokkos (never hard-coded) and transparently fall back to level-1
+      // (global memory) scratch when the request does not fit.
+      neigh_scratch_level = neigh_scratch_level_select(scratch_size, policy_neigh.scratch_size_max(0));
+      policy_neigh = policy_neigh.set_scratch_size(neigh_scratch_level, Kokkos::PerTeam(scratch_size));
       Kokkos::parallel_for("ComputeNeigh",policy_neigh,*this);
     }
 
@@ -764,13 +808,17 @@ void PairPACEExtrapolationKokkos<DeviceType>::compute(int eflag_in, int vflag_in
     if (flag_compute_extrapolation_grade){
         h_gamma = Kokkos::create_mirror_view(d_gamma);
         Kokkos::deep_copy(h_gamma, d_gamma);
-        memcpy(extrapolation_grade_gamma+chunk_offset, (void *) h_gamma.data(), sizeof(double)*chunk_size);
+        // element-wise rather than memcpy: the mirrors are KK_FLOAT, which is
+        // float in single/mixed precision builds, while the targets are double
+        for (int i = 0; i < chunk_size; i++)
+          extrapolation_grade_gamma[chunk_offset+i] = h_gamma(i);
     }
 
     if (flag_corerep_factor) {
       h_corerep = Kokkos::create_mirror_view(d_corerep);
       Kokkos::deep_copy(h_corerep,d_corerep);
-      memcpy(corerep_factor+chunk_offset, (void *) h_corerep.data(), sizeof(double)*chunk_size);
+      for (int i = 0; i < chunk_size; i++)
+        corerep_factor[chunk_offset+i] = h_corerep(i);
     }
 
     chunk_offset += chunk_size;
@@ -835,7 +883,7 @@ void PairPACEExtrapolationKokkos<DeviceType>::operator() (TagPairPACEComputeNeig
   // If it is, inside is assigned to 1, otherwise -1
   const int team_rank = team.team_rank();
   const int scratch_shift = team_rank * maxneigh; // offset into pointer for entire team
-  int* inside = (int*)team.team_shmem().get_shmem(team.team_size() * maxneigh * sizeof(int), 0) + scratch_shift;
+  int* inside = (int*)team.team_shmem().get_shmem(team.team_size() * maxneigh * sizeof(int), neigh_scratch_level) + scratch_shift;
 
   // loop over list of all neighbors within force cutoff
   // distsq[] = distance sq to each
diff --git a/src/KOKKOS/pair_pace_extrapolation_kokkos.h b/src/KOKKOS/pair_pace_extrapolation_kokkos.h
index 4aec48a7c3f..dec69b0f280 100644
--- a/src/KOKKOS/pair_pace_extrapolation_kokkos.h
+++ b/src/KOKKOS/pair_pace_extrapolation_kokkos.h
@@ -110,6 +110,14 @@ class PairPACEExtrapolationKokkos : public PairPACEExtrapolation {
   int inum, maxneigh, chunk_size, chunk_offset, idx_ms_combs_max, total_num_functions_max, idx_sph_max;
   int host_flag;
 
+  // team scratch memory level used by the ComputeNeigh short neighbor list
+  // build, chosen from the base class neigh_scratch_request (the "neigh"
+  // pair_style keyword) and what the device can actually provide
+  int neigh_scratch_level;    // level actually used by ComputeNeigh (0 or 1)
+  int neigh_scratch_warned;   // whether the auto-fallback warning was printed
+
+  int neigh_scratch_level_select(int scratch_size, int max_level0);
+
   int eflag, vflag;
 
   int neighflag, max_ndensity;
diff --git a/src/KOKKOS/pair_pace_kokkos.cpp b/src/KOKKOS/pair_pace_kokkos.cpp
index f954fd4b69c..3ed8d4ed838 100644
--- a/src/KOKKOS/pair_pace_kokkos.cpp
+++ b/src/KOKKOS/pair_pace_kokkos.cpp
@@ -51,6 +51,291 @@ using namespace MathConst;
 
 enum{FS,FS_SHIFTEDSCALED};
 
+/* ----------------------------------------------------------------------
+   Host-only batched helpers: 8 neighbors of one atom per call, one value
+   per lane, everything laid out [quantity][lane] so the serial (l,m)
+   recurrences run with independent lanes innermost and vectorize.  The
+   pattern (lane-minor batches, tail lanes padded with valid data, plain
+   C++ lane loops, vector clones on the definitions) follows the batched
+   ChIMES evaluator and pair_snap_intel.
+------------------------------------------------------------------------- */
+
+namespace {
+
+constexpr int PACE_VLEN = 8;
+
+// stack-buffer capacities for the batched path; potentials that exceed them
+// (far beyond any published ACE basis) fall back to the scalar per-neighbor
+// path selected in init_style
+constexpr int PACE_BATCH_NRL_MAX = 160;   // (lmax+1)*nradmax
+constexpr int PACE_BATCH_SPH_MAX = 512;   // idx_sph_max*nradmax
+constexpr int PACE_BATCH_NRB_MAX = 64;    // nradbase
+
+// Compile the batched kernels once per instruction-set level and let the
+// loader pick at run time, so the stock (generic -O2) build still runs the
+// lane loops at AVX2+FMA width on machines that have it.  GCC wants the
+// attribute on the definition only; the guard keeps device and non-x86
+// compilers away from it.
+#if defined(__x86_64__) && defined(__gnu_linux__) && !defined(__AVX2__) && \
+    !defined(__CUDACC__) && !defined(__HIP_DEVICE_COMPILE__) && \
+    defined(__GNUC__) && !defined(__clang__) && !defined(__INTEL_COMPILER)
+#define PACE_VECTOR_CLONES __attribute__((target_clones("arch=x86-64-v3", "default")))
+#else
+#define PACE_VECTOR_CLONES
+#endif
+
+// Force contraction for one batch: the Ylm+dYlm recurrence of the scalar
+// compute_derivative_one turned inside out.  The weights of the shared atom
+// are broadcast scalars; every lane keeps its own force accumulator, so no
+// cross-lane reduction is needed.  w is the atom's weights block viewed as
+// re,im pairs; strides are in complex elements.
+PACE_VECTOR_CLONES
+void pace_batched_derivative(const int lmax, const int nradmax, const int nradbase,
+                             const KK_FLOAT *alm, const KK_FLOAT *blm,
+                             const KK_FLOAT *cl, const KK_FLOAT *dl,
+                             const KK_FLOAT *rx, const KK_FLOAT *ry, const KK_FLOAT *rz,
+                             const KK_FLOAT *rinv,
+                             const KK_FLOAT *fr_b, const KK_FLOAT *dfr_b,
+                             const KK_FLOAT *dgr_b,
+                             const KK_FLOAT *w, const int w_ss, const int w_sn,
+                             const KK_FLOAT *w_r1, const int wr1_sn,
+                             KK_FLOAT *fx, KK_FLOAT *fy, KK_FLOAT *fz)
+{
+  constexpr int V = PACE_VLEN;
+
+  for (int lane = 0; lane < V; lane++) fx[lane] = fy[lane] = fz[lane] = 0.0;
+
+  for (int n = 0; n < nradbase; ++n) {
+    const KK_FLOAT wn = w_r1[n * wr1_sn] * Y00;
+    for (int lane = 0; lane < V; lane++) {
+      const KK_FLOAT DGR = dgr_b[n * V + lane] * wn;
+      fx[lane] += DGR * rx[lane];
+      fy[lane] += DGR * ry[lane];
+      fz[lane] += DGR * rz[lane];
+    }
+  }
+
+  KK_FLOAT plm[V], plm1[V], plm2[V];
+  KK_FLOAT dplm[V], dplm1[V], dplm2[V];
+
+  int idx_sph = 0;
+
+  // m = 0: ylm and dylm are real
+  for (int l = 0; l <= lmax; l++) {
+    if (l == 0) {
+      for (int lane = 0; lane < V; lane++) { plm[lane] = Y00; dplm[lane] = 0.0; }
+    } else if (l == 1) {
+      for (int lane = 0; lane < V; lane++) {
+        plm[lane] = Y00 * sq3 * rz[lane];
+        dplm[lane] = Y00 * sq3;
+      }
+    } else {
+      const KK_FLOAT al = alm[idx_sph], bl = blm[idx_sph];
+      for (int lane = 0; lane < V; lane++) {
+        plm[lane] = al * (rz[lane] * plm1[lane] + bl * plm2[lane]);
+        dplm[lane] = al * (plm1[lane] + rz[lane] * dplm1[lane] + bl * dplm2[lane]);
+      }
+    }
+
+    // ylm and dylm are real for m = 0 and depend only on l
+    KK_FLOAT d0[V], d1[V], d2[V];
+    for (int lane = 0; lane < V; lane++) {
+      const KK_FLOAT rdy = dplm[lane] * rz[lane];
+      d0[lane] = -rdy * rx[lane];
+      d1[lane] = -rdy * ry[lane];
+      d2[lane] = dplm[lane] - rdy * rz[lane];
+    }
+
+    const KK_FLOAT *fr_l = fr_b + l * nradmax * V;
+    const KK_FLOAT *dfr_l = dfr_b + l * nradmax * V;
+    const KK_FLOAT *w_l = w + 2 * (idx_sph * w_ss);
+    for (int n = 0; n < nradmax; n++) {
+      const KK_FLOAT wre = w_l[2 * (n * w_sn)];
+      for (int lane = 0; lane < V; lane++) {
+        const KK_FLOAT R_over_r = fr_l[n * V + lane] * rinv[lane];
+        const KK_FLOAT DR = dfr_l[n * V + lane];
+        const KK_FLOAT ydr = plm[lane] * DR;
+        fx[lane] += wre * (ydr * rx[lane] + d0[lane] * R_over_r);
+        fy[lane] += wre * (ydr * ry[lane] + d1[lane] * R_over_r);
+        fz[lane] += wre * (ydr * rz[lane] + d2[lane] * R_over_r);
+      }
+    }
+
+    for (int lane = 0; lane < V; lane++) {
+      plm2[lane] = plm1[lane]; dplm2[lane] = dplm1[lane];
+      plm1[lane] = plm[lane]; dplm1[lane] = dplm[lane];
+    }
+    idx_sph++;
+  }
+
+  // m = 1
+  for (int lane = 0; lane < V; lane++)
+    plm1[lane] = plm2[lane] = dplm1[lane] = dplm2[lane] = 0.0;
+  for (int l = 1; l <= lmax; l++) {
+    if (l == 1) {
+      for (int lane = 0; lane < V; lane++) { plm[lane] = -sq3o2 * Y00; dplm[lane] = 0.0; }
+    } else if (l == 2) {
+      const KK_FLOAT d2 = dl[l];
+      for (int lane = 0; lane < V; lane++) {
+        const KK_FLOAT t = d2 * plm1[lane];
+        plm[lane] = t * rz[lane];
+        dplm[lane] = t;
+      }
+    } else {
+      const KK_FLOAT al = alm[idx_sph], bl = blm[idx_sph];
+      for (int lane = 0; lane < V; lane++) {
+        plm[lane] = al * (rz[lane] * plm1[lane] + bl * plm2[lane]);
+        dplm[lane] = al * (plm1[lane] + rz[lane] * dplm1[lane] + bl * dplm2[lane]);
+      }
+    }
+
+    // ylm and dylm depend only on (l, m): computed once per l, reused for
+    // every n (as in the scalar kernel)
+    KK_FLOAT ylm_re[V], ylm_im[V];
+    KK_FLOAT d0_re[V], d0_im[V], d1_re[V], d1_im[V], d2_re[V], d2_im[V];
+    for (int lane = 0; lane < V; lane++) {
+      ylm_re[lane] = rx[lane] * plm[lane];
+      ylm_im[lane] = ry[lane] * plm[lane];
+      // dyx = (plm, 0), dyy = (0, plm), dyz = phase * dplm
+      const KK_FLOAT dyz_re = rx[lane] * dplm[lane];
+      const KK_FLOAT dyz_im = ry[lane] * dplm[lane];
+      const KK_FLOAT rdy_re = rx[lane] * plm[lane] + rz[lane] * dyz_re;
+      const KK_FLOAT rdy_im = ry[lane] * plm[lane] + rz[lane] * dyz_im;
+      d0_re[lane] = plm[lane] - rdy_re * rx[lane];
+      d0_im[lane] = -rdy_im * rx[lane];
+      d1_re[lane] = -rdy_re * ry[lane];
+      d1_im[lane] = plm[lane] - rdy_im * ry[lane];
+      d2_re[lane] = dyz_re - rdy_re * rz[lane];
+      d2_im[lane] = dyz_im - rdy_im * rz[lane];
+    }
+
+    const KK_FLOAT *fr_l = fr_b + l * nradmax * V;
+    const KK_FLOAT *dfr_l = dfr_b + l * nradmax * V;
+    const KK_FLOAT *w_l = w + 2 * (idx_sph * w_ss);
+    for (int n = 0; n < nradmax; n++) {
+      const KK_FLOAT wre = 2.0 * w_l[2 * (n * w_sn)];
+      const KK_FLOAT wim = 2.0 * w_l[2 * (n * w_sn) + 1];
+      for (int lane = 0; lane < V; lane++) {
+        const KK_FLOAT R_over_r = fr_l[n * V + lane] * rinv[lane];
+        const KK_FLOAT DR = dfr_l[n * V + lane];
+        const KK_FLOAT ydr_re = ylm_re[lane] * DR;
+        const KK_FLOAT ydr_im = ylm_im[lane] * DR;
+        const KK_FLOAT gx_re = ydr_re * rx[lane] + d0_re[lane] * R_over_r;
+        const KK_FLOAT gx_im = ydr_im * rx[lane] + d0_im[lane] * R_over_r;
+        const KK_FLOAT gy_re = ydr_re * ry[lane] + d1_re[lane] * R_over_r;
+        const KK_FLOAT gy_im = ydr_im * ry[lane] + d1_im[lane] * R_over_r;
+        const KK_FLOAT gz_re = ydr_re * rz[lane] + d2_re[lane] * R_over_r;
+        const KK_FLOAT gz_im = ydr_im * rz[lane] + d2_im[lane] * R_over_r;
+        fx[lane] += wre * gx_re - wim * gx_im;
+        fy[lane] += wre * gy_re - wim * gy_im;
+        fz[lane] += wre * gz_re - wim * gz_im;
+      }
+    }
+
+    for (int lane = 0; lane < V; lane++) {
+      plm2[lane] = plm1[lane]; dplm2[lane] = dplm1[lane];
+      plm1[lane] = plm[lane]; dplm1[lane] = dplm[lane];
+    }
+    idx_sph++;
+  }
+
+  // m > 1
+  for (int lane = 0; lane < V; lane++)
+    plm1[lane] = plm2[lane] = dplm1[lane] = dplm2[lane] = 0.0;
+  KK_FLOAT plm_mm1_mm1 = -sq3o2 * Y00;
+  KK_FLOAT phasem_re[V], phasem_im[V];
+  for (int lane = 0; lane < V; lane++) {
+    phasem_re[lane] = rx[lane];
+    phasem_im[lane] = ry[lane];
+  }
+  for (int m = 2; m <= lmax; m++) {
+    KK_FLOAT mph_re[V], mph_im[V];
+    for (int lane = 0; lane < V; lane++) {
+      mph_re[lane] = phasem_re[lane] * (KK_FLOAT) m;
+      mph_im[lane] = phasem_im[lane] * (KK_FLOAT) m;
+      const KK_FLOAT pre = phasem_re[lane] * rx[lane] - phasem_im[lane] * ry[lane];
+      const KK_FLOAT pim = phasem_re[lane] * ry[lane] + phasem_im[lane] * rx[lane];
+      phasem_re[lane] = pre;
+      phasem_im[lane] = pim;
+    }
+
+    for (int l = m; l <= lmax; l++) {
+      if (l == m) {
+        const KK_FLOAT seed = cl[l] * plm_mm1_mm1;
+        plm_mm1_mm1 = seed;
+        for (int lane = 0; lane < V; lane++) { plm[lane] = seed; dplm[lane] = 0.0; }
+      } else if (l == (m + 1)) {
+        const KK_FLOAT t = dl[l] * plm_mm1_mm1;
+        for (int lane = 0; lane < V; lane++) {
+          plm[lane] = t * rz[lane];
+          dplm[lane] = t;
+        }
+      } else {
+        const KK_FLOAT al = alm[idx_sph], bl = blm[idx_sph];
+        for (int lane = 0; lane < V; lane++) {
+          plm[lane] = al * (rz[lane] * plm1[lane] + bl * plm2[lane]);
+          dplm[lane] = al * (plm1[lane] + rz[lane] * dplm1[lane] + bl * dplm2[lane]);
+        }
+      }
+
+      KK_FLOAT ylm_re[V], ylm_im[V];
+      KK_FLOAT d0_re[V], d0_im[V], d1_re[V], d1_im[V], d2_re[V], d2_im[V];
+      for (int lane = 0; lane < V; lane++) {
+        ylm_re[lane] = phasem_re[lane] * plm[lane];
+        ylm_im[lane] = phasem_im[lane] * plm[lane];
+        // dyx = mphasem1 * plm, dyy = i * dyx, dyz = phasem * dplm
+        const KK_FLOAT dyx_re = mph_re[lane] * plm[lane];
+        const KK_FLOAT dyx_im = mph_im[lane] * plm[lane];
+        const KK_FLOAT dyy_re = -dyx_im;
+        const KK_FLOAT dyy_im = dyx_re;
+        const KK_FLOAT dyz_re = phasem_re[lane] * dplm[lane];
+        const KK_FLOAT dyz_im = phasem_im[lane] * dplm[lane];
+        const KK_FLOAT rdy_re = rx[lane] * dyx_re + ry[lane] * dyy_re + rz[lane] * dyz_re;
+        const KK_FLOAT rdy_im = rx[lane] * dyx_im + ry[lane] * dyy_im + rz[lane] * dyz_im;
+        d0_re[lane] = dyx_re - rdy_re * rx[lane];
+        d0_im[lane] = dyx_im - rdy_im * rx[lane];
+        d1_re[lane] = dyy_re - rdy_re * ry[lane];
+        d1_im[lane] = dyy_im - rdy_im * ry[lane];
+        d2_re[lane] = dyz_re - rdy_re * rz[lane];
+        d2_im[lane] = dyz_im - rdy_im * rz[lane];
+      }
+
+      const KK_FLOAT *fr_l = fr_b + l * nradmax * V;
+      const KK_FLOAT *dfr_l = dfr_b + l * nradmax * V;
+      const KK_FLOAT *w_l = w + 2 * (idx_sph * w_ss);
+      for (int n = 0; n < nradmax; n++) {
+        const KK_FLOAT wre = 2.0 * w_l[2 * (n * w_sn)];
+        const KK_FLOAT wim = 2.0 * w_l[2 * (n * w_sn) + 1];
+        for (int lane = 0; lane < V; lane++) {
+          const KK_FLOAT R_over_r = fr_l[n * V + lane] * rinv[lane];
+          const KK_FLOAT DR = dfr_l[n * V + lane];
+          const KK_FLOAT ydr_re = ylm_re[lane] * DR;
+          const KK_FLOAT ydr_im = ylm_im[lane] * DR;
+          const KK_FLOAT gx_re = ydr_re * rx[lane] + d0_re[lane] * R_over_r;
+          const KK_FLOAT gx_im = ydr_im * rx[lane] + d0_im[lane] * R_over_r;
+          const KK_FLOAT gy_re = ydr_re * ry[lane] + d1_re[lane] * R_over_r;
+          const KK_FLOAT gy_im = ydr_im * ry[lane] + d1_im[lane] * R_over_r;
+          const KK_FLOAT gz_re = ydr_re * rz[lane] + d2_re[lane] * R_over_r;
+          const KK_FLOAT gz_im = ydr_im * rz[lane] + d2_im[lane] * R_over_r;
+          fx[lane] += wre * gx_re - wim * gx_im;
+          fy[lane] += wre * gy_re - wim * gy_im;
+          fz[lane] += wre * gz_re - wim * gz_im;
+        }
+      }
+
+      for (int lane = 0; lane < V; lane++) {
+        plm2[lane] = plm1[lane]; dplm2[lane] = dplm1[lane];
+        plm1[lane] = plm[lane]; dplm1[lane] = dplm[lane];
+      }
+      idx_sph++;
+    }
+  }
+}
+
+}    // namespace
+
+
+
 /* ---------------------------------------------------------------------- */
 
 template<class DeviceType>
@@ -64,7 +349,10 @@ PairPACEKokkos<DeviceType>::PairPACEKokkos(LAMMPS *lmp) : PairPACE(lmp)
   datamask_read = EMPTY_MASK;
   datamask_modify = EMPTY_MASK;
 
-  host_flag = (execution_space == HostKK);
+  host_fallback = 0;
+
+  neigh_scratch_level = 0;
+  neigh_scratch_warned = 0;
 }
 
 /* ----------------------------------------------------------------------
@@ -76,10 +364,12 @@ PairPACEKokkos<DeviceType>::~PairPACEKokkos()
 {
   if (copymode) return;
 
-  // with host_flag the base class compute() is used and eatom/vatom are
-  // plain arrays from Pair::ev_setup() that are freed in ~Pair(); calling
-  // destroy_kokkos() on them would clear the pointers without freeing
-  if (!host_flag) {
+  // when init_style() fell back to the base class, its compute() is used and
+  // eatom/vatom are plain arrays from Pair::ev_setup() that are freed in
+  // ~Pair(); calling destroy_kokkos() on them would clear the pointers without
+  // freeing them.  In every other case the KOKKOS compute() allocated them, so
+  // they must be freed here -- otherwise ~Pair() frees a Kokkos allocation.
+  if (!host_fallback) {
     memoryKK->destroy_kokkos(k_eatom,eatom);
     memoryKK->destroy_kokkos(k_vatom,vatom);
   }
@@ -112,21 +402,39 @@ void PairPACEKokkos<DeviceType>::grow(int natom, int maxneigh)
 {
   auto basis_set = aceimpl->basis_set;
 
-  if ((int)A.extent(0) < natom) {
-
-    MemKK::realloc_kokkos(A_sph, "pace:A_sph", natom, nelements, idx_sph_max, nradmax + 1);
-    MemKK::realloc_kokkos(A, "pace:A", natom, nelements, (lmax + 1) * (lmax + 1), nradmax + 1);
+  // A_sph_re is allocated on the device path only, so it cannot be the
+  // growth test: on a host backend its extent stays 0 and every call would
+  // re-allocate (and re-zero, and re-fault) the whole set.  A_rank1 is
+  // allocated by both paths.
+  if ((int)A_rank1.extent(0) < natom) {
+
+    // Dual layout: the host kernels use the interleaved-complex A/A_sph (re
+    // and im in the same cache line, which is what one thread walking one
+    // atom wants), the device kernels use the split re/im arrays (which is
+    // what a warp scattering across atoms wants). Only one set is allocated.
+    if constexpr (host_flag) {
+      MemKK::realloc_kokkos(A_sph, "pace:A_sph", natom, nelements, idx_sph_max, nradmax + 1);
+      MemKK::realloc_kokkos(A, "pace:A", natom, nelements, (lmax + 1) * (lmax + 1), nradmax + 1);
+    } else {
+      MemKK::realloc_kokkos(A_sph_re, "pace:A_sph_re", natom, nelements, idx_sph_max, nradmax + 1);
+      MemKK::realloc_kokkos(A_sph_im, "pace:A_sph_im", natom, nelements, idx_sph_max, nradmax + 1);
+    }
     MemKK::realloc_kokkos(A_rank1, "pace:A_rank1", natom, nelements, nradbase);
 
-    MemKK::realloc_kokkos(A_list, "pace:A_list", natom, idx_ms_combs_max, basis_set->rankmax);
-    //size is +1 of max to avoid out-of-boundary array access in double-triangular scheme
-    MemKK::realloc_kokkos(A_forward_prod, "pace:A_forward_prod", natom, idx_ms_combs_max, basis_set->rankmax + 1);
 
     MemKK::realloc_kokkos(e_atom, "pace:e_atom", natom);
     MemKK::realloc_kokkos(rhos, "pace:rhos", natom, basis_set->ndensitymax + 1); // +1 density for core repulsion
     MemKK::realloc_kokkos(dF_drho, "pace:dF_drho", natom, basis_set->ndensitymax + 1); // +1 density for core repulsion
 
-    MemKK::realloc_kokkos(weights, "pace:weights", natom, nelements, idx_sph_max, nradmax + 1);
+    if constexpr (host_flag) {
+      // one extra row on the host: the sink for (l,m) entries outside the
+      // packed triangle, see d_idx_sph_cpu
+      MemKK::realloc_kokkos(weights, "pace:weights", natom, nelements,
+                            idx_sph_max + 1, nradmax + 1);
+    } else {
+      MemKK::realloc_kokkos(weights_re, "pace:weights_re", natom, nelements, idx_sph_max, nradmax + 1);
+      MemKK::realloc_kokkos(weights_im, "pace:weights_im", natom, nelements, idx_sph_max, nradmax + 1);
+    }
     MemKK::realloc_kokkos(weights_rank1, "pace:weights_rank1", natom, nelements, nradbase);
 
     // hard-core repulsion
@@ -137,14 +445,28 @@ void PairPACEKokkos<DeviceType>::grow(int natom, int maxneigh)
     MemKK::realloc_kokkos(d_jj_min, "pace:j_min_pair", natom);
     MemKK::realloc_kokkos(d_corerep, "pace:corerep", natom); // per-atom corerep
 
-    MemKK::realloc_kokkos(dB_flatten, "pace:dB_flatten", natom, idx_ms_combs_max, basis_set->rankmax);
+    // dB_flatten is a host-only array: the device path rebuilds the
+    // leave-one-out products in ComputeWeights instead of storing them
+    if constexpr (host_flag)
+      // rank-compacted on the host, indexed through d_dB_off
+      MemKK::realloc_kokkos(dB_flatten, "pace:dB_flatten", natom, dB_total_max, 1);
+  }
+
+  if constexpr (host_flag) {
+    // the offset tables assume the trailing dimensions are packed
+    if (((int)A.stride(2) != (int)A.extent(3)) ||
+        ((int)A.stride(1) != (int)A.extent(2) * (int)A.extent(3)) ||
+        ((int)weights.stride(2) != (int)weights.extent(3)) ||
+        ((int)weights.stride(1) != (int)weights.extent(2) * (int)weights.extent(3)))
+      error->all(FLERR, "Pair style pace/kk: unexpected padding in the "
+                        "coefficient arrays on a CPU backend");
   }
 
   if (((int)fr.extent(0) < natom) || ((int)fr.extent(1) < maxneigh)) {
 
     // radial functions
-    MemKK::realloc_kokkos(fr, "pace:fr", natom, maxneigh, lmax + 1, nradmax);
-    MemKK::realloc_kokkos(dfr, "pace:dfr", natom, maxneigh, lmax + 1, nradmax);
+    MemKK::realloc_kokkos(fr, "pace:fr", natom, maxneigh, (lmax + 1) * nradmax);
+    MemKK::realloc_kokkos(dfr, "pace:dfr", natom, maxneigh, (lmax + 1) * nradmax);
     MemKK::realloc_kokkos(gr, "pace:gr", natom, maxneigh, nradbase);
     MemKK::realloc_kokkos(dgr, "pace:dgr", natom, maxneigh, nradbase);
     const int max_num_functions = MAX(nradbase, nradmax*(lmax + 1));
@@ -290,6 +612,8 @@ void PairPACEKokkos<DeviceType>::copy_tilde()
 
   MemKK::realloc_kokkos(d_idx_ms_combs_count, "pace:idx_ms_combs_count", nelements);
   auto h_idx_ms_combs_count = Kokkos::create_mirror_view(d_idx_ms_combs_count);
+  MemKK::realloc_kokkos(d_nms_rank1, "pace:nms_rank1", nelements);
+  auto h_nms_rank1 = Kokkos::create_mirror_view(d_nms_rank1);
 
   for (int mu = 0; mu < nelements; mu++) {
     int idx_ms_combs = 0;
@@ -311,11 +635,13 @@ void PairPACEKokkos<DeviceType>::copy_tilde()
         idx_ms_combs++;
     }
     h_idx_ms_combs_count(mu) = idx_ms_combs;
+    h_nms_rank1(mu) = total_basis_size_rank1;
     idx_ms_combs_max = MAX(idx_ms_combs_max, idx_ms_combs);
     total_basis_size_max = MAX(total_basis_size_max, total_basis_size_rank1 + total_basis_size);
   }
 
   Kokkos::deep_copy(d_idx_ms_combs_count, h_idx_ms_combs_count);
+  Kokkos::deep_copy(d_nms_rank1, h_nms_rank1);
 
   MemKK::realloc_kokkos(d_rank, "pace:rank", nelements, total_basis_size_max);
   MemKK::realloc_kokkos(d_num_ms_combs, "pace:num_ms_combs", nelements, total_basis_size_max);
@@ -411,11 +737,31 @@ void PairPACEKokkos<DeviceType>::copy_tilde()
 template<class DeviceType>
 void PairPACEKokkos<DeviceType>::init_style()
 {
-  if (host_flag) {
-    if (lmp->kokkos->nthreads > 1)
-      error->all(FLERR,"Pair style pace/kk can currently only run on a single "
-                         "CPU thread");
+  // two cases have no KOKKOS kernels on a CPU backend.  On a GPU each of them
+  // is an error (see compute()), but on a CPU the non-accelerated evaluator is
+  // available and is what pace/kk used before it gained CPU kernels, so use it
+  // rather than rejecting the potential.  host_fallback records the choice for
+  // compute() and the destructor.
+
+  if (host_flag && recursive) {
+    if (comm->me == 0)
+      error->warning(FLERR, "Pair style pace/kk has no KOKKOS implementation of the "
+                            "recursive evaluator and falls back to the non-accelerated "
+                            "one; use the 'product' keyword for the threaded KOKKOS "
+                            "calculation");
+    host_fallback = 1;
+  } else if (host_flag && (aceimpl->basis_set->rankmax > MAX_RANK_CPU)) {
+    // the CPU kernels hold the leave-one-out products of a basis function in
+    // small fixed-size stack arrays, which caps the correlation order
+    if (comm->me == 0)
+      error->warning(FLERR, "Pair style pace/kk supports a maximum correlation order of "
+                            "{} on CPU backends, but this potential uses {}; falling back "
+                            "to the non-accelerated evaluator",
+                     MAX_RANK_CPU, aceimpl->basis_set->rankmax);
+    host_fallback = 1;
+  }
 
+  if (host_fallback) {
     PairPACE::init_style();
     return;
   }
@@ -444,6 +790,7 @@ void PairPACEKokkos<DeviceType>::init_style()
   // spherical harmonics
 
   MemKK::realloc_kokkos(d_idx_sph, "pace:idx_sph", (lmax + 1) * (lmax + 1));
+  MemKK::realloc_kokkos(d_idx_sph_cpu, "pace:idx_sph_cpu", (lmax + 1) * (lmax + 1));
   MemKK::realloc_kokkos(alm, "pace:alm", (lmax + 1) * (lmax + 1));
   MemKK::realloc_kokkos(blm, "pace:blm", (lmax + 1) * (lmax + 1));
   MemKK::realloc_kokkos(cl, "pace:cl", lmax + 1);
@@ -453,6 +800,106 @@ void PairPACEKokkos<DeviceType>::init_style()
   copy_pertype();
   copy_splines();
   copy_tilde();
+
+  if constexpr (host_flag) {
+    build_cpu_offset_tables();
+    use_batched_cpu = (((lmax + 1) * nradmax <= PACE_BATCH_NRL_MAX) &&
+                       (idx_sph_max * nradmax <= PACE_BATCH_SPH_MAX) &&
+                       (nradbase <= PACE_BATCH_NRB_MAX));
+  }
+}
+
+/* ----------------------------------------------------------------------
+   CPU only: precompute, for every (ms-combination, rank) term, the flat
+   offset of the A entry it gathers and of the two weights entries it
+   scatters into.  The inner loops of the density and weights passes then do
+   one integer load each instead of four loads out of mus/ns/ls/ms_combs plus
+   the index arithmetic to rebuild the subscript.
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairPACEKokkos<DeviceType>::build_cpu_offset_tables()
+{
+  const int rankmax = (int) d_ms_combs.extent(2);
+  const int A_l = (lmax + 1) * (lmax + 1);
+  const int A_n = nradmax + 1;
+  const int w_l = idx_sph_max + 1;      // includes the trash row
+  const int w_n = nradmax + 1;
+
+  MemKK::realloc_kokkos(d_A_off, "pace:A_off", nelements, idx_ms_combs_max, rankmax);
+  MemKK::realloc_kokkos(d_w_off, "pace:w_off", nelements, idx_ms_combs_max, rankmax);
+  MemKK::realloc_kokkos(d_wm_off, "pace:wm_off", nelements, idx_ms_combs_max, rankmax);
+  MemKK::realloc_kokkos(d_r1_off, "pace:r1_off", nelements, idx_ms_combs_max);
+  MemKK::realloc_kokkos(d_dB_off, "pace:dB_off", nelements, idx_ms_combs_max + 1);
+
+  auto h_A_off = Kokkos::create_mirror_view(d_A_off);
+  auto h_w_off = Kokkos::create_mirror_view(d_w_off);
+  auto h_wm_off = Kokkos::create_mirror_view(d_wm_off);
+  auto h_r1_off = Kokkos::create_mirror_view(d_r1_off);
+  auto h_dB_off = Kokkos::create_mirror_view(d_dB_off);
+
+  auto h_idx_funcs = Kokkos::create_mirror_view(d_idx_funcs);
+  auto h_rank = Kokkos::create_mirror_view(d_rank);
+  auto h_mus = Kokkos::create_mirror_view(d_mus);
+  auto h_ns = Kokkos::create_mirror_view(d_ns);
+  auto h_ls = Kokkos::create_mirror_view(d_ls);
+  auto h_ms = Kokkos::create_mirror_view(d_ms_combs);
+  auto h_isph = Kokkos::create_mirror_view(d_idx_sph_cpu);
+  auto h_count = Kokkos::create_mirror_view(d_idx_ms_combs_count);
+  auto h_nms1 = Kokkos::create_mirror_view(d_nms_rank1);
+  Kokkos::deep_copy(h_idx_funcs, d_idx_funcs);
+  Kokkos::deep_copy(h_rank, d_rank);
+  Kokkos::deep_copy(h_mus, d_mus);
+  Kokkos::deep_copy(h_ns, d_ns);
+  Kokkos::deep_copy(h_ls, d_ls);
+  Kokkos::deep_copy(h_ms, d_ms_combs);
+  Kokkos::deep_copy(h_isph, d_idx_sph_cpu);
+  Kokkos::deep_copy(h_count, d_idx_ms_combs_count);
+  Kokkos::deep_copy(h_nms1, d_nms_rank1);
+
+  dB_total_max = 0;
+  for (int mu_i = 0; mu_i < nelements; mu_i++) {
+    const int nms = h_count(mu_i);
+    const int nms1 = h_nms1(mu_i);
+
+    // rank-compacted prefix offsets for the dB store
+    int run = 0;
+    for (int idx = 0; idx < nms; idx++) {
+      h_dB_off(mu_i, idx) = run;
+      if (idx >= nms1) run += h_rank(mu_i, h_idx_funcs(mu_i, idx));
+    }
+    h_dB_off(mu_i, nms) = run;
+    dB_total_max = MAX(dB_total_max, run);
+
+    for (int idx = 0; idx < nms1; idx++) {
+      const int idx_func = h_idx_funcs(mu_i, idx);
+      h_r1_off(mu_i, idx) = h_mus(mu_i, idx_func, 0) * nradbase
+                            + h_ns(mu_i, idx_func, 0) - 1;
+    }
+
+    for (int idx = nms1; idx < nms; idx++) {
+      const int idx_func = h_idx_funcs(mu_i, idx);
+      const int rank = h_rank(mu_i, idx_func);
+      for (int t = 0; t < rank; t++) {
+        const int mu = h_mus(mu_i, idx_func, t);
+        const int n = h_ns(mu_i, idx_func, t);
+        const int l = h_ls(mu_i, idx_func, t);
+        const int m = h_ms(mu_i, idx, t);
+        const int lbase = l * (l + 1);
+        h_A_off(mu_i, idx, t) = (mu * A_l + lbase + m) * A_n + n - 1;
+        h_w_off(mu_i, idx, t) = (mu * w_l + h_isph(lbase + m)) * w_n + n - 1;
+        // low bit carries the (-1)^m factor of the half-basis
+        h_wm_off(mu_i, idx, t) =
+            (((mu * w_l + h_isph(lbase - m)) * w_n + n - 1) << 1) | (m & 1);
+      }
+    }
+  }
+
+  Kokkos::deep_copy(d_A_off, h_A_off);
+  Kokkos::deep_copy(d_w_off, h_w_off);
+  Kokkos::deep_copy(d_wm_off, h_wm_off);
+  Kokkos::deep_copy(d_r1_off, h_r1_off);
+  Kokkos::deep_copy(d_dB_off, h_dB_off);
 }
 
 /* ----------------------------------------------------------------------
@@ -473,6 +920,38 @@ double PairPACEKokkos<DeviceType>::init_one(int i, int j)
   return cutone;
 }
 
+/* ----------------------------------------------------------------------
+   select the team scratch memory level for the ComputeNeigh short neighbor
+   list build; falls back from level 0 (fast on-chip shared memory) to level 1
+   (global memory) when the request does not fit into the available shared
+   memory, unless the user forced a level
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+int PairPACEKokkos<DeviceType>::neigh_scratch_level_select(int scratch_size, int max_level0)
+{
+  // honor an explicit user request
+  if (neigh_scratch_request == NEIGH_SCRATCH_SHARED) return 0;
+  if (neigh_scratch_request == NEIGH_SCRATCH_GLOBAL) return 1;
+
+  // automatic: use fast level-0 (shared) scratch when it fits, otherwise fall
+  // back to level-1 (global) scratch. max_level0 is queried from Kokkos rather
+  // than hard-coded, so larger shared-memory limits (e.g. the opt-in >48 KiB
+  // shared memory available in newer Kokkos) are used automatically.
+  if (scratch_size <= max_level0) return 0;
+
+  if (!neigh_scratch_warned && comm->me == 0) {
+    error->warning(FLERR,
+      "Pair pace/kk short neighbor list needs {} bytes of team scratch memory "
+      "but only {} bytes of on-chip (level-0) shared memory are available; "
+      "falling back to slower global (level-1) memory. Reduce the neighbor "
+      "count or use the pair_style 'neigh global' keyword to silence this "
+      "warning.", scratch_size, max_level0);
+    neigh_scratch_warned = 1;
+  }
+  return 1;
+}
+
 /* ----------------------------------------------------------------------
    set coeffs for one or more type pairs
 ------------------------------------------------------------------------- */
@@ -534,7 +1013,7 @@ struct FindMaxNumNeighs {
 template<class DeviceType>
 void PairPACEKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
 {
-  if (host_flag) {
+  if (host_fallback) {
     atomKK->sync(Host,X_MASK|TYPE_MASK);
     PairPACE::compute(eflag_in,vflag_in);
     atomKK->modified(Host,F_MASK);
@@ -573,7 +1052,7 @@ void PairPACEKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
     error->all(FLERR,"PairPACEKokkos requires 'newton on'");
 
   if (recursive)
-    error->all(FLERR,"Must use 'product' algorithm with pair pace/kk on the GPU");
+    error->all(FLERR,"Must use 'product' algorithm with pair pace/kk");
 
   atomKK->sync(execution_space,X_MASK|F_MASK|TYPE_MASK);
   x = atomKK->k_x.view<DeviceType>();
@@ -601,9 +1080,6 @@ void PairPACEKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   Kokkos::parallel_reduce("pace::find_maxneigh", inum, FindMaxNumNeighs<DeviceType>(k_list), Kokkos::Max<int>(maxneigh));
 
   int vector_length_default = 1;
-  int team_size_default = 1;
-  if (!host_flag)
-    team_size_default = 32;
 
   chunk_size = MIN(chunksize,inum); // "chunksize" variable is set by user
   chunk_offset = 0;
@@ -614,9 +1090,17 @@ void PairPACEKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
 
   while (chunk_offset < inum) { // chunk up loop to prevent running out of memory
 
-    Kokkos::deep_copy(weights, 0.0);
-    Kokkos::deep_copy(weights_rank1, 0.0);
-    Kokkos::deep_copy(A_sph, 0.0);
+    // weights_re/weights_im/weights_rank1 are zeroed via first-touch in
+    // ComputeFS (one thread per atom, run just before ComputeWeights).
+    if constexpr (host_flag) {
+      Kokkos::deep_copy(A_sph, complex::zero());
+      // bulk zeroing beats the per-atom first-touch loop on a CPU backend
+      Kokkos::deep_copy(weights, complex::zero());
+      Kokkos::deep_copy(weights_rank1, 0.0);
+    } else {
+      Kokkos::deep_copy(A_sph_re, 0.0);
+      Kokkos::deep_copy(A_sph_im, 0.0);
+    }
     Kokkos::deep_copy(A_rank1, 0.0);
     Kokkos::deep_copy(rhos, 0.0);
     Kokkos::deep_copy(rho_core, 0.0);
@@ -632,60 +1116,78 @@ void PairPACEKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
     //Neigh
     {
       int vector_length = vector_length_default;
-      int team_size = team_size_default;
+      int team_size = team_size_compute_neigh;
       check_team_size_for<TagPairPACEComputeNeigh>(chunk_size,team_size,vector_length);
       int scratch_size = scratch_size_helper<int>(team_size * maxneigh);
       typename Kokkos::TeamPolicy<DeviceType, TagPairPACEComputeNeigh> policy_neigh(chunk_size,team_size,vector_length);
-      policy_neigh = policy_neigh.set_scratch_size(0, Kokkos::PerTeam(scratch_size));
+
+      // The ComputeNeigh kernel caches the short neighbor list in team scratch
+      // memory. On GPUs level-0 scratch is fast on-chip shared memory but is a
+      // scarce resource: with many neighbors and/or atom types the request can
+      // exceed what the device provides and abort the run (see
+      // https://github.com/lammps/lammps/issues/5063). Query the level-0 limit
+      // from Kokkos (never hard-coded) and transparently fall back to level-1
+      // (global memory) scratch when the request does not fit.
+      neigh_scratch_level = neigh_scratch_level_select(scratch_size, policy_neigh.scratch_size_max(0));
+      policy_neigh = policy_neigh.set_scratch_size(neigh_scratch_level, Kokkos::PerTeam(scratch_size));
       Kokkos::parallel_for("ComputeNeigh",policy_neigh,*this);
     }
 
-    //ComputeRadial
-    {
-      int vector_length = vector_length_default;
-      int team_size = team_size_default;
-      check_team_size_for<TagPairPACEComputeRadial>(((chunk_size+team_size-1)/team_size)*maxneigh,team_size,vector_length);
-      typename Kokkos::TeamPolicy<DeviceType, TagPairPACEComputeRadial> policy_radial(((chunk_size+team_size-1)/team_size)*maxneigh,team_size,vector_length);
-      Kokkos::parallel_for("ComputeRadial",policy_radial,*this);
-    }
+    // ComputeRadial runs as its own kernel only on the host; on the device the
+    // radial evaluation is fused into ComputeAi (one less launch, no round trip)
+    if constexpr (host_flag)
+      Kokkos::parallel_for("ComputeRadial", host_atom_policy<TagPairPACEComputeRadialCPU>(), *this);
 
-    //ComputeAi
-    {
+    //ComputeAi (radial evaluation fused in on the device)
+    if constexpr (host_flag) {
+      // one atom per thread, neighbors looped inside: no atomics, and the
+      // atom's A_sph block stays in cache for the whole neighbor loop
+      Kokkos::parallel_for("ComputeAi", host_atom_policy<TagPairPACEComputeAiCPU>(), *this);
+    } else {
       int vector_length = vector_length_default;
-      int team_size = team_size_default;
+      int team_size = team_size_compute_ai;
       check_team_size_for<TagPairPACEComputeAi>(((chunk_size+team_size-1)/team_size)*maxneigh,team_size,vector_length);
       typename Kokkos::TeamPolicy<DeviceType, TagPairPACEComputeAi> policy_ai(((chunk_size+team_size-1)/team_size)*maxneigh,team_size,vector_length);
       Kokkos::parallel_for("ComputeAi",policy_ai,*this);
     }
 
-    //ConjugateAi
-    {
+    // ConjugateAi runs on the host only: it expands the packed half-basis into
+    // the full A array the CPU kernels gather from. The device path reads
+    // A_sph directly through read_A() and needs no expansion pass.
+    if constexpr (host_flag) {
       typename Kokkos::RangePolicy<DeviceType,TagPairPACEConjugateAi> policy_conj_ai(0,chunk_size);
       Kokkos::parallel_for("ConjugateAi",policy_conj_ai,*this);
     }
 
     //ComputeRho
-    {
+    if constexpr (host_flag) {
+      const int nbatch = (chunk_size + PACE_VLEN - 1) / PACE_VLEN;
+      Kokkos::parallel_for("ComputeRhoFSWeights",
+          Kokkos::RangePolicy<DeviceType, Kokkos::Schedule<Kokkos::Dynamic>,
+                              TagPairPACEComputeRhoBatchCPU>(0, nbatch), *this);
+    } else {
       typename Kokkos::RangePolicy<DeviceType,TagPairPACEComputeRho> policy_rho(0,chunk_size*idx_ms_combs_max);
       Kokkos::parallel_for("ComputeRho",policy_rho,*this);
     }
 
     //ComputeFS
-    {
+    if constexpr (!host_flag) {
       typename Kokkos::RangePolicy<DeviceType,TagPairPACEComputeFS> policy_fs(0,chunk_size);
       Kokkos::parallel_for("ComputeFS",policy_fs,*this);
     }
 
-    //ComputeWeights
-    {
+    //ComputeWeights (fused into ComputeRho on the host)
+    if constexpr (!host_flag) {
       typename Kokkos::RangePolicy<DeviceType,TagPairPACEComputeWeights> policy_weights(0,chunk_size * idx_ms_combs_max);
       Kokkos::parallel_for("ComputeWeights",policy_weights,*this);
     }
 
     //ComputeDerivative
-    {
+    if constexpr (host_flag) {
+      Kokkos::parallel_for("ComputeDerivative", host_atom_policy<TagPairPACEComputeDerivativeCPU>(), *this);
+    } else {
       int vector_length = vector_length_default;
-      int team_size = team_size_default;
+      int team_size = team_size_compute_derivative;
       check_team_size_for<TagPairPACEComputeDerivative>(((chunk_size+team_size-1)/team_size)*maxneigh,team_size,vector_length);
       typename Kokkos::TeamPolicy<DeviceType,TagPairPACEComputeDerivative> policy_derivative(((chunk_size+team_size-1)/team_size)*maxneigh,team_size,vector_length);
       Kokkos::parallel_for("ComputeDerivative",policy_derivative,*this);
@@ -716,7 +1218,10 @@ void PairPACEKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
     if (flag_corerep_factor) {
       h_corerep = Kokkos::create_mirror_view(d_corerep);
       Kokkos::deep_copy(h_corerep,d_corerep);
-      memcpy(corerep_factor+chunk_offset, (void *) h_corerep.data(), sizeof(double)*chunk_size);
+      // element-wise rather than memcpy: the mirror is KK_FLOAT, which is
+      // float in single/mixed precision builds, while corerep_factor is double
+      for (int i = 0; i < chunk_size; i++)
+        corerep_factor[chunk_offset+i] = h_corerep(i);
     }
 
     chunk_offset += chunk_size;
@@ -781,7 +1286,7 @@ void PairPACEKokkos<DeviceType>::operator() (TagPairPACEComputeNeigh,const typen
   // If it is, inside is assigned to 1, otherwise -1
   const int team_rank = team.team_rank();
   const int scratch_shift = team_rank * maxneigh; // offset into pointer for entire team
-  int* inside = (int*)team.team_shmem().get_shmem(team.team_size() * maxneigh * sizeof(int), 0) + scratch_shift;
+  int* inside = (int*)team.team_shmem().get_shmem(team.team_size() * maxneigh * sizeof(int), neigh_scratch_level) + scratch_shift;
 
   // loop over list of all neighbors within force cutoff
   // distsq[] = distance sq to each
@@ -865,53 +1370,218 @@ void PairPACEKokkos<DeviceType>::operator() (TagPairPACEComputeNeigh,const typen
   }
 }
 
+/* ----------------------------------------------------------------------
+   CPU backend: one atom per thread.  Besides dropping the two integer
+   divisions per work item, this skips the maxneigh - ncount empty items
+   the flattened team policy has to launch for every atom.
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void PairPACEKokkos<DeviceType>::operator() (TagPairPACEComputeRadialCPU, const int& ii) const
+{
+  // Host-only kernel. The body is guarded so the explicit instantiation of
+  // PairPACEKokkos<LMPDeviceType> does not compile it for the device, where
+  // it would pull in host-only helpers and the LayoutRight assumption.
+  // "if constexpr (host_flag)" alone is not enough: PairPACEKokkos<LMPHostType>
+  // (pace/kk/host) is also explicitly instantiated in GPU builds, and there
+  // host_flag is always true, so the device compiler pass still type-checks
+  // this body for that instantiation -- hence the extra LMP_KK_DEVICE_COMPILE
+  // preprocessor guard, which is false for both instantiations in that pass.
+#ifndef LMP_KK_DEVICE_COMPILE
+  if constexpr (host_flag) {
+    const int i = d_ilist[ii + chunk_offset];
+    const int mu_i = d_map(type(i));
+    const int ncount = d_ncount(ii);
+
+    // The lookup tables are far larger than L2 and the bin is data dependent,
+    // so this kernel is bound by L3/DRAM gather latency (measured: ~52 lines
+    // per pair).  Both tables share the same binning, so the next neighbor's
+    // rows can be prefetched while the current one is evaluated.
+  #if defined(__GNUC__)
+    const int mu0 = (ncount > 0) ? (int) d_mu(ii, 0) : 0;
+    if (ncount > 0) {
+      auto &sp_gk = k_splines_gk.template view<DeviceType>()(mu_i, mu0);
+      auto &sp_rnl = k_splines_rnl.template view<DeviceType>()(mu_i, mu0);
+      const int nl0 = (int) (d_rnorms(ii, 0) * sp_gk.rscalelookup);
+      const KK_FLOAT *g0 = &sp_gk.lookupTable(nl0, 0, 0);
+      const KK_FLOAT *r0 = &sp_rnl.lookupTable(nl0, 0, 0);
+      for (int q = 0; q < sp_gk.num_of_functions * 4; q += 8) __builtin_prefetch(g0 + q, 0, 1);
+      for (int q = 0; q < sp_rnl.num_of_functions * 4; q += 8) __builtin_prefetch(r0 + q, 0, 1);
+    }
+  #endif
+
+    for (int jj = 0; jj < ncount; jj++) {
+  #if defined(__GNUC__)
+      if (jj + 1 < ncount) {
+        const int mu_n = (int) d_mu(ii, jj + 1);
+        auto &sp_gk = k_splines_gk.template view<DeviceType>()(mu_i, mu_n);
+        auto &sp_rnl = k_splines_rnl.template view<DeviceType>()(mu_i, mu_n);
+        const int nl_n = (int) (d_rnorms(ii, jj + 1) * sp_gk.rscalelookup);
+        const KK_FLOAT *gn = &sp_gk.lookupTable(nl_n, 0, 0);
+        const KK_FLOAT *rn = &sp_rnl.lookupTable(nl_n, 0, 0);
+        for (int q = 0; q < sp_gk.num_of_functions * 4; q += 8) __builtin_prefetch(gn + q, 0, 1);
+        for (int q = 0; q < sp_rnl.num_of_functions * 4; q += 8) __builtin_prefetch(rn + q, 0, 1);
+      }
+  #endif
+      evaluate_splines(ii, jj, d_rnorms(ii, jj), nradbase, nradmax, mu_i, d_mu(ii, jj));
+    }
+  }
+#endif
+}
+
 /* ---------------------------------------------------------------------- */
 
 template<class DeviceType>
 // NOLINTNEXTLINE
 KOKKOS_INLINE_FUNCTION
-void PairPACEKokkos<DeviceType>::operator() (TagPairPACEComputeRadial, const typename Kokkos::TeamPolicy<DeviceType, TagPairPACEComputeRadial>::member_type& team) const
+void PairPACEKokkos<DeviceType>::operator() (TagPairPACEComputeAi, const typename Kokkos::TeamPolicy<DeviceType, TagPairPACEComputeAi>::member_type& team) const
 {
   // Extract the atom number
   int ii = team.team_rank() + team.team_size() * (team.league_rank() %
            ((chunk_size+team.team_size()-1)/team.team_size()));
   if (ii >= chunk_size) return;
-  const int i = d_ilist[ii + chunk_offset];
 
   // Extract the neighbor number
   const int jj = team.league_rank() / ((chunk_size+team.team_size()-1)/team.team_size());
   const int ncount = d_ncount(ii);
   if (jj >= ncount) return;
 
-  const KK_FLOAT r_norm = d_rnorms(ii, jj);
-  const int mu_i = d_map(type(i));
-  const int mu_j = d_mu(ii, jj);
+  // several teams accumulate into the same atom, so the adds must be atomic
+  compute_ai_one<true>(ii, jj);
+}
 
-  evaluate_splines(ii, jj, r_norm, nradbase, nradmax, mu_i, mu_j);
+/* ----------------------------------------------------------------------
+   CPU backend: one thread owns atom ii and walks its whole neighbor list,
+   so nothing else writes A_sph/A_rank1/rho_core for this atom and the
+   accumulation needs no atomics
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void PairPACEKokkos<DeviceType>::operator() (TagPairPACEComputeAiCPU, const int& ii) const
+{
+  // Host-only kernel. The body is guarded so the explicit instantiation of
+  // PairPACEKokkos<LMPDeviceType> does not compile it for the device, where
+  // it would pull in host-only helpers and the LayoutRight assumption.
+  // "if constexpr (host_flag)" alone is not enough: PairPACEKokkos<LMPHostType>
+  // (pace/kk/host) is also explicitly instantiated in GPU builds, and there
+  // host_flag is always true, so the device compiler pass still type-checks
+  // this body for that instantiation -- hence the extra LMP_KK_DEVICE_COMPILE
+  // preprocessor guard, which is false for both instantiations in that pass.
+#ifndef LMP_KK_DEVICE_COMPILE
+  if constexpr (host_flag) {
+    // measured: batching this kernel across neighbors loses -- its arithmetic
+    // is too small to amortize the staging and the cross-lane reduction of the
+    // A_sph accumulators, unlike ComputeDerivative where each lane owns its
+    // own output
+    const int ncount = d_ncount(ii);
+    for (int jj = 0; jj < ncount; jj++)
+      compute_ai_one<false>(ii, jj);
+  }
+#endif
 }
 
 /* ---------------------------------------------------------------------- */
 
+/* ----------------------------------------------------------------------
+   Host only: expand the packed half-basis A_sph into the full (l,m) A array
+   used by the CPU basis-function kernels, filling the -m entries by the
+   conjugate symmetry A(l,-m) = (-1)^m conj(A(l,m)). The device kernels skip
+   this pass entirely and apply the same symmetry on the fly in read_A().
+------------------------------------------------------------------------- */
+
 template<class DeviceType>
 // NOLINTNEXTLINE
 KOKKOS_INLINE_FUNCTION
-void PairPACEKokkos<DeviceType>::operator() (TagPairPACEComputeAi, const typename Kokkos::TeamPolicy<DeviceType, TagPairPACEComputeAi>::member_type& team) const
+void PairPACEKokkos<DeviceType>::operator() (TagPairPACEConjugateAi, const int& ii) const
 {
-  // Extract the atom number
-  int ii = team.team_rank() + team.team_size() * (team.league_rank() %
-           ((chunk_size+team.team_size()-1)/team.team_size()));
-  if (ii >= chunk_size) return;
+  // Host-only kernel. The body is guarded so the explicit instantiation of
+  // PairPACEKokkos<LMPDeviceType> does not compile it for the device, where
+  // it would pull in host-only helpers and the LayoutRight assumption.
+  if constexpr (host_flag) {
+    for (int mu_j = 0; mu_j < nelements; mu_j++) {
+
+      // transpose
+      int idx_sph = 0;
+      for (int m = 0; m <= lmax; m++) {
+        for (int l = m; l <= lmax; l++) {
+          const int idx = l * (l + 1) + m;
+          for (int n = 0; n < nradmax; n++)
+            A(ii, mu_j, idx, n) = A_sph(ii, mu_j, idx_sph, n);
+          idx_sph++;
+        }
+      }
 
-  // Extract the neighbor number
-  const int jj = team.league_rank() / ((chunk_size+team.team_size()-1)/team.team_size());
-  const int ncount = d_ncount(ii);
-  if (jj >= ncount) return;
+      // complex conjugate A's (for NEGATIVE (-m) terms) for rank > 1
+      for (int l = 0; l <= lmax; l++) {
+        for (int m = 1; m <= l; m++) {
+          const int idx = l * (l + 1) + m;   // (l, m)
+          const int idxm = l * (l + 1) - m;  // (l, -m)
+          const int idx_sph = d_idx_sph(idx);
+          const int factor = m % 2 == 0 ? 1 : -1;
+          for (int n = 0; n < nradmax; n++)
+            A(ii, mu_j, idxm, n) = A_sph(ii, mu_j, idx_sph, n).conj() * (KK_FLOAT)factor;
+        }
+      }
+    }
+  }
+}
 
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+template<bool NEED_ATOMICS>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void PairPACEKokkos<DeviceType>::compute_ai_one(const int ii, const int jj) const
+{
   const int mu_j = d_mu(ii, jj);
 
+  if constexpr (NEED_ATOMICS) {
+    // Device: the radial evaluation is fused in here rather than run as its
+    // own ComputeRadial kernel -- it saves a launch and the round trip of the
+    // radial arrays, and each thread owns its (ii,jj) slot so there is no
+    // cross-thread dependency. The host path keeps ComputeRadialCPU, which
+    // walks a whole atom and can prefetch the next neighbor's spline rows.
+    const int i = d_ilist[ii + chunk_offset];
+    const KK_FLOAT r_norm = d_rnorms(ii, jj);
+    const int mu_i = d_map(type(i));
+    evaluate_splines(ii, jj, r_norm, nradbase, nradmax, mu_i, mu_j);
+  }
+
+  // Hoist the (atom, neighbor) and (atom, element) parts of the subscripts out
+  // of the innermost loops.  Using View::stride() keeps this correct for any
+  // layout, so it is a strength reduction rather than a layout assumption.
+  const KK_FLOAT * const fr_ij = &fr(ii, jj, 0);
+  const KK_FLOAT * const gr_ij = &gr(ii, jj, 0);
+  KK_FLOAT * const A_rank1_i = &A_rank1(ii, mu_j, 0);
+  const int fr_sl = 1;              // fr is flat (n*(lmax+1)+l): l-stride
+  const int fr_sn = lmax + 1;       // ... and n-stride
+  const int gr_sn = (int) gr.stride(2);
+  const int ar1_sn = (int) A_rank1.stride(2);
+
+  // A_sph is the host-only interleaved array; the device accumulates into
+  // A_sph_re/A_sph_im instead and grow() never allocates A_sph there, so its
+  // address must not be taken on that path. With a null base and zero stride
+  // the derived a_sph below stays a well-defined (never dereferenced) null.
+  complex *A_sph_i = nullptr;
+  int sph_ss = 0, sph_sn = 0;
+  if constexpr (!NEED_ATOMICS) {
+    A_sph_i = &A_sph(ii, mu_j, 0, 0);
+    sph_ss = (int) A_sph.stride(2);
+    sph_sn = (int) A_sph.stride(3);
+  }
+
   // rank = 1
-  for (int n = 0; n < nradbase; n++)
-    Kokkos::atomic_add(&A_rank1(ii, mu_j, n), gr(ii, jj, n) * Y00);
+  for (int n = 0; n < nradbase; n++) {
+    if constexpr (NEED_ATOMICS)
+      Kokkos::atomic_add(&A_rank1_i[n * ar1_sn], gr_ij[n * gr_sn] * Y00);
+    else
+      A_rank1_i[n * ar1_sn] += gr_ij[n * gr_sn] * Y00;
+  }
 
   // rank > 1
 
@@ -958,9 +1628,18 @@ void PairPACEKokkos<DeviceType>::operator() (TagPairPACEComputeAi, const typenam
     ylm.re = plm_idx;
     ylm.im = 0.0;
 
+    complex * const a_sph = A_sph_i + idx_sph * sph_ss;
+    const KK_FLOAT * const r_nl = fr_ij + l * fr_sl;
     for (int n = 0; n < nradmax; n++) {
-      Kokkos::atomic_add(&A_sph(ii, mu_j, idx_sph, n).re, fr(ii, jj, l, n) * ylm.re);
-      Kokkos::atomic_add(&A_sph(ii, mu_j, idx_sph, n).im, fr(ii, jj, l, n) * ylm.im);
+      if constexpr (NEED_ATOMICS) {
+        // device: split re/im arrays, several teams share the atom
+        Kokkos::atomic_add(&A_sph_re(ii, mu_j, idx_sph, n), fr(ii, jj, n * (lmax + 1) + l) * ylm.re);
+        Kokkos::atomic_add(&A_sph_im(ii, mu_j, idx_sph, n), fr(ii, jj, n * (lmax + 1) + l) * ylm.im);
+      } else {
+        // host: interleaved A_sph through hoisted pointers, no atomics
+        a_sph[n * sph_sn].re += r_nl[n * fr_sn] * ylm.re;
+        a_sph[n * sph_sn].im += r_nl[n * fr_sn] * ylm.im;
+      }
     }
 
     plm_idx2 = plm_idx1;
@@ -987,9 +1666,18 @@ void PairPACEKokkos<DeviceType>::operator() (TagPairPACEComputeAi, const typenam
 
     ylm = phase * plm_idx;
 
+    complex * const a_sph = A_sph_i + idx_sph * sph_ss;
+    const KK_FLOAT * const r_nl = fr_ij + l * fr_sl;
     for (int n = 0; n < nradmax; n++) {
-      Kokkos::atomic_add(&A_sph(ii, mu_j, idx_sph, n).re, fr(ii, jj, l, n) * ylm.re);
-      Kokkos::atomic_add(&A_sph(ii, mu_j, idx_sph, n).im, fr(ii, jj, l, n) * ylm.im);
+      if constexpr (NEED_ATOMICS) {
+        // device: split re/im arrays, several teams share the atom
+        Kokkos::atomic_add(&A_sph_re(ii, mu_j, idx_sph, n), fr(ii, jj, n * (lmax + 1) + l) * ylm.re);
+        Kokkos::atomic_add(&A_sph_im(ii, mu_j, idx_sph, n), fr(ii, jj, n * (lmax + 1) + l) * ylm.im);
+      } else {
+        // host: interleaved A_sph through hoisted pointers, no atomics
+        a_sph[n * sph_sn].re += r_nl[n * fr_sn] * ylm.re;
+        a_sph[n * sph_sn].im += r_nl[n * fr_sn] * ylm.im;
+      }
     }
 
     plm_idx2 = plm_idx1;
@@ -1026,9 +1714,18 @@ void PairPACEKokkos<DeviceType>::operator() (TagPairPACEComputeAi, const typenam
       ylm.re = phasem.re * plm_idx;
       ylm.im = phasem.im * plm_idx;
 
+      complex * const a_sph = A_sph_i + idx_sph * sph_ss;
+      const KK_FLOAT * const r_nl = fr_ij + l * fr_sl;
       for (int n = 0; n < nradmax; n++) {
-        Kokkos::atomic_add(&A_sph(ii, mu_j, idx_sph, n).re, fr(ii, jj, l, n) * ylm.re);
-        Kokkos::atomic_add(&A_sph(ii, mu_j, idx_sph, n).im, fr(ii, jj, l, n) * ylm.im);
+        if constexpr (NEED_ATOMICS) {
+          // device: split re/im arrays, several teams share the atom
+          Kokkos::atomic_add(&A_sph_re(ii, mu_j, idx_sph, n), fr(ii, jj, n * (lmax + 1) + l) * ylm.re);
+          Kokkos::atomic_add(&A_sph_im(ii, mu_j, idx_sph, n), fr(ii, jj, n * (lmax + 1) + l) * ylm.im);
+        } else {
+          // host: interleaved A_sph through hoisted pointers, no atomics
+          a_sph[n * sph_sn].re += r_nl[n * fr_sn] * ylm.re;
+          a_sph[n * sph_sn].im += r_nl[n * fr_sn] * ylm.im;
+        }
       }
 
       plm_idx2 = plm_idx1;
@@ -1039,7 +1736,10 @@ void PairPACEKokkos<DeviceType>::operator() (TagPairPACEComputeAi, const typenam
   }
 
   // hard-core repulsion
-  Kokkos::atomic_add(&rho_core(ii), cr(ii, jj));
+  if constexpr (NEED_ATOMICS)
+    Kokkos::atomic_add(&rho_core(ii), cr(ii, jj));
+  else
+    rho_core(ii) += cr(ii, jj);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -1047,41 +1747,22 @@ void PairPACEKokkos<DeviceType>::operator() (TagPairPACEComputeAi, const typenam
 template<class DeviceType>
 // NOLINTNEXTLINE
 KOKKOS_INLINE_FUNCTION
-void PairPACEKokkos<DeviceType>::operator() (TagPairPACEConjugateAi, const int& ii) const
+typename PairPACEKokkos<DeviceType>::complex
+PairPACEKokkos<DeviceType>::read_A(const int ii, const int mu, const int l, const int m, const int n) const
 {
-  for (int mu_j = 0; mu_j < nelements; mu_j++) {
-
-    // transpose
-
-    int idx_sph = 0;
-
-    for (int m = 0; m <= lmax; m++) {
-      for (int l = m; l <= lmax; l++) {
-        const int idx = l * (l + 1) + m;
-        for (int n = 0; n < nradmax; n++) {
-          A(ii, mu_j, idx, n) = A_sph(ii, mu_j, idx_sph, n);
-        }
-
-        idx_sph++;
-      }
-    }
-
-    // complex conjugate A's (for NEGATIVE (-m) terms)
-    //  for rank > 1
-
-    for (int l = 0; l <= lmax; l++) {
-        //fill in -m part in the outer loop using the same m <-> -m symmetry as for Ylm
-      for (int m = 1; m <= l; m++) {
-        const int idx = l * (l + 1) + m; // (l, m)
-        const int idxm = l * (l + 1) - m; // (l, -m)
-        const int idx_sph = d_idx_sph(idx);
-        const int factor = m % 2 == 0 ? 1 : -1;
-        for (int n = 0; n < nradmax; n++) {
-          A(ii, mu_j, idxm, n) = A_sph(ii, mu_j, idx_sph, n).conj() * (KK_FLOAT)factor;
-        }
-      }
-    }
+  complex A_t;
+  if (m >= 0) {
+    const int idx_sph = d_idx_sph(l * (l + 1) + m);
+    A_t.re = A_sph_re(ii, mu, idx_sph, n);
+    A_t.im = A_sph_im(ii, mu, idx_sph, n);
+  } else {
+    const int p = -m;
+    const int idx_sph = d_idx_sph(l * (l + 1) + p);
+    const KK_FLOAT factor = (p % 2 == 0) ? 1.0 : -1.0;
+    A_t.re =  A_sph_re(ii, mu, idx_sph, n) * factor;
+    A_t.im = -A_sph_im(ii, mu, idx_sph, n) * factor;
   }
+  return A_t;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -1103,9 +1784,8 @@ void PairPACEKokkos<DeviceType>::operator() (TagPairPACEComputeRho, const int& i
 
   const int idx_func = d_idx_funcs(mu_i, idx_ms_combs);
   const int rank = d_rank(mu_i, idx_func);
-  const int r = rank - 1;
 
-  // Basis functions B with iterative product and density rho(p) calculation
+  // Basis function B with iterative product and density rho(p) calculation
   if (rank == 1) {
     const int mu = d_mus(mu_i, idx_func, 0);
     const int n = d_ns(mu_i, idx_func, 0);
@@ -1115,53 +1795,419 @@ void PairPACEKokkos<DeviceType>::operator() (TagPairPACEComputeRho, const int& i
       Kokkos::atomic_add(&rhos(ii, p), d_ctildes(mu_i, idx_ms_combs, p) * A_cur);
     }
   } else { // rank > 1
-    // loop over {ms} combinations in sum
-
-    // loop over m, collect B  = product of A with given ms
-    A_forward_prod(ii, idx_ms_combs, 0) = complex::one();
-
-    // fill forward A-product triangle
+    // B = product of A over the ms-combination, accumulated in a register (no
+    // global product-chain scratch). The leave-one-out products needed for the
+    // weights are recomputed in ComputeWeights rather than stored in dB_flatten.
+    complex B = complex::one();
     for (int t = 0; t < rank; t++) {
       //TODO: optimize ns[t]-1 -> ns[t] during functions construction
       const int mu = d_mus(mu_i, idx_func, t);
       const int n = d_ns(mu_i, idx_func, t);
       const int l = d_ls(mu_i, idx_func, t);
       const int m = d_ms_combs(mu_i, idx_ms_combs, t); // current ms-combination (of length = rank)
-      const int idx = l * (l + 1) + m; // (l, m)
-      A_list(ii, idx_ms_combs, t) = A(ii, mu, idx, n - 1);
-      A_forward_prod(ii, idx_ms_combs, t + 1) = A_forward_prod(ii, idx_ms_combs, t) * A_list(ii, idx_ms_combs, t);
+      B = B * read_A(ii, mu, l, m, n - 1);
     }
 
-    complex A_backward_prod = complex::one();
+    for (int p = 0; p < ndensity; ++p) {
+      // real-part only multiplication
+      Kokkos::atomic_add(&rhos(ii, p), B.real_part_product(d_ctildes(mu_i, idx_ms_combs, p)));
+    }
+  }
+}
 
-    // fill backward A-product triangle
-    for (int t = r; t >= 1; t--) {
-      const complex dB = A_forward_prod(ii, idx_ms_combs, t) * A_backward_prod; // dB - product of all A's except t-th
-      dB_flatten(ii, idx_ms_combs, t) = dB;
+/* ----------------------------------------------------------------------
+   CPU backend: one thread owns atom ii and loops over all of its basis
+   functions.  A_list and A_forward_prod never outlive a single
+   (atom, ms-combination) iteration, so on the CPU they are stack arrays of
+   at most rankmax+1 entries instead of chunk-sized global arrays.  That
+   removes the dominant store stream of the whole evaluator and, because
+   only this thread touches rhos(ii,:), the density accumulation needs no
+   atomics either.
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void PairPACEKokkos<DeviceType>::operator() (TagPairPACEComputeRhoCPU, const int& ii) const
+{
+  // Host-only kernel. The body is guarded so the explicit instantiation of
+  // PairPACEKokkos<LMPDeviceType> does not compile it for the device, where
+  // it would pull in host-only helpers and the LayoutRight assumption.
+  // "if constexpr (host_flag)" alone is not enough: PairPACEKokkos<LMPHostType>
+  // (pace/kk/host) is also explicitly instantiated in GPU builds, and there
+  // host_flag is always true, so the device compiler pass still type-checks
+  // this body for that instantiation -- hence the extra LMP_KK_DEVICE_COMPILE
+  // preprocessor guard, which is false for both instantiations in that pass.
+#ifndef LMP_KK_DEVICE_COMPILE
+  if constexpr (host_flag) {
+    // ndensity is 1 or 2 for every published ACE potential; fixing it at
+    // compile time lets the short coefficient loops unroll
+    const int nd = d_ndensity(d_map(type(d_ilist[ii + chunk_offset])));
+    if (nd == 2) rho_fs_weights_cpu<2>(ii);
+    else if (nd == 1) rho_fs_weights_cpu<1>(ii);
+    else rho_fs_weights_cpu<0>(ii);
+  }
+#endif
+}
 
-      A_backward_prod = A_backward_prod * A_list(ii, idx_ms_combs, t);
+template<class DeviceType>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void PairPACEKokkos<DeviceType>::operator() (TagPairPACEComputeRhoBatchCPU, const int& ib) const
+{
+  // Host-only kernel. The body is guarded so the explicit instantiation of
+  // PairPACEKokkos<LMPDeviceType> does not compile it for the device, where
+  // it would pull in host-only helpers and the LayoutRight assumption.
+  // "if constexpr (host_flag)" alone is not enough: PairPACEKokkos<LMPHostType>
+  // (pace/kk/host) is also explicitly instantiated in GPU builds, and there
+  // host_flag is always true, so the device compiler pass still type-checks
+  // this body for that instantiation -- hence the extra LMP_KK_DEVICE_COMPILE
+  // preprocessor guard, which is false for both instantiations in that pass.
+#ifndef LMP_KK_DEVICE_COMPILE
+  if constexpr (host_flag) {
+    const int ii0 = ib * PACE_VLEN;
+    const int nb = (chunk_size - ii0 < PACE_VLEN) ? (chunk_size - ii0) : PACE_VLEN;
+
+    // the shared basis tables require every lane to have the same element
+    const int mu_i = d_map(type(d_ilist[ii0 + chunk_offset]));
+    bool uniform = true;
+    for (int k = 1; k < nb; k++)
+      if ((int) d_map(type(d_ilist[ii0 + k + chunk_offset])) != mu_i) { uniform = false; break; }
+
+    if (!uniform) {
+      for (int k = 0; k < nb; k++) {
+        const int nd = d_ndensity(d_map(type(d_ilist[ii0 + k + chunk_offset])));
+        if (nd == 2) rho_fs_weights_cpu<2>(ii0 + k);
+        else if (nd == 1) rho_fs_weights_cpu<1>(ii0 + k);
+        else rho_fs_weights_cpu<0>(ii0 + k);
+      }
+      return;
     }
-    dB_flatten(ii, idx_ms_combs, 0) = A_forward_prod(ii, idx_ms_combs, 0) * A_backward_prod;
 
-    const complex B = A_forward_prod(ii, idx_ms_combs, rank);
+    const int nd = d_ndensity(mu_i);
+    if (nd == 2) rho_fs_weights_batch_cpu<2>(ii0, nb, mu_i);
+    else if (nd == 1) rho_fs_weights_batch_cpu<1>(ii0, nb, mu_i);
+    else rho_fs_weights_batch_cpu<0>(ii0, nb, mu_i);
+  }
+#endif
+}
 
-    for (int p = 0; p < ndensity; ++p) {
-      // real-part only multiplication
-      Kokkos::atomic_add(&rhos(ii, p), B.real_part_product(d_ctildes(mu_i, idx_ms_combs, p)));
+/* ----------------------------------------------------------------------
+   the fused density -> F(rho) -> weights pass for a batch of atoms of the
+   same element.  Every basis-table entry (offsets, coefficients, ranks) is
+   read once per batch instead of once per atom; only the per-atom A blocks,
+   dB stores and weights blocks are touched per lane.  On this evaluator's
+   validated profile the per-atom re-streaming of those shared tables from
+   L3 was the largest remaining traffic term.
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+template<int NDENSITY>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void PairPACEKokkos<DeviceType>::rho_fs_weights_batch_cpu(const int ii0, const int nb,
+                                                          const int mu_i) const
+{
+  const int ndensity = NDENSITY ? NDENSITY : d_ndensity(mu_i);
+  const int nms = d_idx_ms_combs_count(mu_i);
+  const int nms1 = d_nms_rank1(mu_i);
+
+  BasisPtrs bl[PACE_VLEN];
+  for (int k = 0; k < nb; k++) set_basis_ptrs(bl[k], ii0 + k, mu_i);
+  const BasisPtrs &b0 = bl[0];
+
+  // ---- densities ----
+  for (int idx = 0; idx < nms1; idx++) {
+    const int ro = b0.r1_off[idx];
+    const KK_FLOAT *ct = b0.ctildes + idx * b0.ndensitymax;
+    const int ndl = NDENSITY ? NDENSITY : ndensity;
+    for (int k = 0; k < nb; k++) {
+      const KK_FLOAT A_cur = bl[k].A_rank1[ro];
+      for (int p = 0; p < ndl; ++p) bl[k].rho[p] += ct[p] * A_cur;
+    }
+  }
+
+  for (int idx = nms1; idx < nms; idx++) {
+    const int rank = b0.rank[b0.idx_funcs[idx]];
+    const int *aoff = b0.A_off + idx * b0.rankmax;
+    const int dbo = b0.dB_off[idx];
+    const KK_FLOAT *ct = b0.ctildes + idx * b0.ndensitymax;
+    const int ndl = NDENSITY ? NDENSITY : ndensity;
+
+    if (rank == 3) {
+      const int o0 = aoff[0], o1 = aoff[1], o2 = aoff[2];
+      for (int k = 0; k < nb; k++) {
+        const complex a0 = bl[k].A[o0], a1 = bl[k].A[o1], a2 = bl[k].A[o2];
+        const complex a01 = a0 * a1;
+        complex *dB = bl[k].dB + dbo;
+        dB[0] = a1 * a2;
+        dB[1] = a0 * a2;
+        dB[2] = a01;
+        const complex B = a01 * a2;
+        for (int p = 0; p < ndl; ++p) bl[k].rho[p] += B.real_part_product(ct[p]);
+      }
+    } else {
+      for (int k = 0; k < nb; k++)
+        compute_rho_one_cpu<NDENSITY>(bl[k], ndensity, idx);
+    }
+  }
+
+  // ---- embedding function per lane ----
+  for (int k = 0; k < nb; k++) compute_fs_one(ii0 + k);
+
+  // ---- weights ----
+  for (int idx = 0; idx < nms1; idx++) {
+    const int ro = b0.r1_off[idx];
+    const KK_FLOAT *ct = b0.ctildes + idx * b0.ndensitymax;
+    const int ndl = NDENSITY ? NDENSITY : ndensity;
+    for (int k = 0; k < nb; k++) {
+      KK_FLOAT theta = 0.0;
+      for (int p = 0; p < ndl; ++p) theta += bl[k].dF[p] * ct[p];
+      bl[k].w_rank1[ro] += theta;
+    }
+  }
+
+  for (int idx = nms1; idx < nms; idx++) {
+    const int rank = b0.rank[b0.idx_funcs[idx]];
+    const int *woff = b0.w_off + idx * b0.rankmax;
+    const int *wmoff = b0.wm_off + idx * b0.rankmax;
+    const int dbo = b0.dB_off[idx];
+    const KK_FLOAT *ct = b0.ctildes + idx * b0.ndensitymax;
+    const int ndl = NDENSITY ? NDENSITY : ndensity;
+
+    if (rank == 3) {
+      for (int k = 0; k < nb; k++) {
+        KK_FLOAT theta = 0.0;
+        for (int p = 0; p < ndl; ++p) theta += bl[k].dF[p] * ct[p];
+        theta *= 0.5;
+        const complex *dB = bl[k].dB + dbo;
+        complex *w = bl[k].w;
+        for (int t = 0; t < 3; ++t) {
+          const complex value = theta * dB[t];
+          w[woff[t]].re += value.re;
+          w[woff[t]].im += value.im;
+          const int packed = wmoff[t];
+          const KK_FLOAT factor = (packed & 1) ? KK_FLOAT(-1.0) : KK_FLOAT(1.0);
+          const complex valuem = theta * dB[t].conj() * factor;
+          w[packed >> 1].re += valuem.re;
+          w[packed >> 1].im += valuem.im;
+        }
+      }
+    } else {
+      for (int k = 0; k < nb; k++)
+        compute_weights_one_cpu<NDENSITY>(bl[k], ndensity, idx);
     }
   }
 }
 
 /* ---------------------------------------------------------------------- */
 
+template<class DeviceType>
+template<int NDENSITY>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void PairPACEKokkos<DeviceType>::rho_fs_weights_cpu(const int ii) const
+{
+  const int i = d_ilist[ii + chunk_offset];
+  const int mu_i = d_map(type(i));
+  const int ndensity = NDENSITY ? NDENSITY : d_ndensity(mu_i);
+  const int nms = d_idx_ms_combs_count(mu_i);
+  // rank-1 basis functions occupy the first entries, so the two cases are
+  // separate loops rather than a branch inside one
+  const int nms1 = d_nms_rank1(mu_i);
+
+  // The atom index and the element index are loop invariant here, but the
+  // multi-dimensional View subscripts below recompute their contribution to
+  // the offset on every one of the millions of accesses this kernel makes.
+  // Hoisting them into base pointers and explicit strides removes about half
+  // of the kernel's instructions.  This is a host-only code path and the host
+  // layout is LayoutRight, so the last index is the contiguous one.
+  static_assert(std::is_same_v<typename t_ace_4c::array_layout, Kokkos::LayoutRight>,
+                "pace/kk CPU kernels assume LayoutRight on the host");
+  BasisPtrs b;
+  set_basis_ptrs(b, ii, mu_i);
+
+  // densities
+  for (int idx = 0; idx < nms1; idx++)
+    rho_one_rank1_cpu<NDENSITY>(b, ndensity, idx);
+  for (int idx = nms1; idx < nms; idx++)
+    compute_rho_one_cpu<NDENSITY>(b, ndensity, idx);
+
+  // embedding function F(rho) and its derivatives for this atom
+  compute_fs_one(ii);
+
+  // weights, reusing the dB products just written for this atom while they
+  // are still cache resident
+  b.dF = &dF_drho(ii, 0);
+  for (int idx = 0; idx < nms1; idx++)
+    weights_one_rank1_cpu<NDENSITY>(b, ndensity, idx);
+  for (int idx = nms1; idx < nms; idx++)
+    compute_weights_one_cpu<NDENSITY>(b, ndensity, idx);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void PairPACEKokkos<DeviceType>::set_basis_ptrs(BasisPtrs &b, const int ii, const int mu_i) const
+{
+  b.A       = &A(ii, 0, 0, 0);
+  b.A_rank1 = &A_rank1(ii, 0, 0);
+  b.dB      = &dB_flatten(ii, 0, 0);
+  b.w       = &weights(ii, 0, 0, 0);
+  b.w_rank1 = &weights_rank1(ii, 0, 0);
+  b.rho     = &rhos(ii, 0);
+  b.dF      = &dF_drho(ii, 0);
+
+  b.mus     = &d_mus(mu_i, 0, 0);
+  b.ns      = &d_ns(mu_i, 0, 0);
+  b.ls      = &d_ls(mu_i, 0, 0);
+  b.ms      = &d_ms_combs(mu_i, 0, 0);
+  b.ctildes = &d_ctildes(mu_i, 0, 0);
+  b.idx_funcs = &d_idx_funcs(mu_i, 0);
+  b.idx_sph = &d_idx_sph_cpu(0);
+  b.A_off   = &d_A_off(mu_i, 0, 0);
+  b.w_off   = &d_w_off(mu_i, 0, 0);
+  b.wm_off  = &d_wm_off(mu_i, 0, 0);
+  b.r1_off  = &d_r1_off(mu_i, 0);
+  b.dB_off  = &d_dB_off(mu_i, 0);
+  b.rank    = &d_rank(mu_i, 0);
+
+  b.A_l   = (int) A.extent(2);            // (lmax+1)^2
+  b.A_n   = (int) A.extent(3);            // nradmax+1
+  b.w_l   = (int) weights.extent(2);      // idx_sph_max
+  b.w_n   = (int) weights.extent(3);      // nradmax+1
+  b.rankmax = (int) d_ms_combs.extent(2);
+  b.ndensitymax = (int) d_ctildes.extent(2);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+template<int NDENSITY>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void PairPACEKokkos<DeviceType>::rho_one_rank1_cpu(const BasisPtrs &b,
+                                                   const int ndensity, const int idx) const
+{
+  const KK_FLOAT A_cur = b.A_rank1[b.r1_off[idx]];
+  const KK_FLOAT *ct = b.ctildes + idx * b.ndensitymax;
+  const int nd = NDENSITY ? NDENSITY : ndensity;
+  for (int p = 0; p < nd; ++p)
+    b.rho[p] += ct[p] * A_cur;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+template<int NDENSITY>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void PairPACEKokkos<DeviceType>::weights_one_rank1_cpu(const BasisPtrs &b,
+                                                       const int ndensity, const int idx) const
+{
+  const KK_FLOAT *ct = b.ctildes + idx * b.ndensitymax;
+  KK_FLOAT theta = 0.0;
+  const int nd = NDENSITY ? NDENSITY : ndensity;
+  for (int p = 0; p < nd; ++p)
+    theta += b.dF[p] * ct[p];
+  b.w_rank1[b.r1_off[idx]] += theta;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+template<int NDENSITY>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void PairPACEKokkos<DeviceType>::compute_rho_one_cpu(const BasisPtrs &b,
+                                                     const int ndensity,
+                                                     const int idx_ms_combs) const
+{
+  const int rank = b.rank[b.idx_funcs[idx_ms_combs]];
+  const int r = rank - 1;
+
+  const int *aoff = b.A_off + idx_ms_combs * b.rankmax;
+  complex *dB     = b.dB    + b.dB_off[idx_ms_combs];
+
+  complex B;
+  if (rank == 3) {
+    // the dominant correlation order in typical bases; fixed trip count so
+    // the product chains unroll fully, and the terms are grouped by rank in
+    // the tables so this branch is long-run predictable
+    const complex a0 = b.A[aoff[0]], a1 = b.A[aoff[1]], a2 = b.A[aoff[2]];
+    const complex a01 = a0 * a1;
+    dB[0] = a1 * a2;
+    dB[1] = a0 * a2;
+    dB[2] = a01;
+    B = a01 * a2;
+  } else {
+    // general rank > 1: forward and backward products over the ms-combination
+    complex A_list_l[MAX_RANK_CPU];
+    complex A_fwd_l[MAX_RANK_CPU + 1];
+
+    A_fwd_l[0] = complex::one();
+    for (int t = 0; t < rank; t++) {
+      A_list_l[t] = b.A[aoff[t]];
+      A_fwd_l[t + 1] = A_fwd_l[t] * A_list_l[t];
+    }
+
+    complex A_backward_prod = complex::one();
+    for (int t = r; t >= 1; t--) {
+      dB[t] = A_fwd_l[t] * A_backward_prod;
+      A_backward_prod = A_backward_prod * A_list_l[t];
+    }
+    dB[0] = A_fwd_l[0] * A_backward_prod;
+
+    B = A_fwd_l[rank];
+  }
+  const KK_FLOAT *ct = b.ctildes + idx_ms_combs * b.ndensitymax;
+  const int nd = NDENSITY ? NDENSITY : ndensity;
+  for (int p = 0; p < nd; ++p)
+    b.rho[p] += B.real_part_product(ct[p]);
+}
+
+/* ---------------------------------------------------------------------- */
+
 template<class DeviceType>
 // NOLINTNEXTLINE
 KOKKOS_INLINE_FUNCTION
 void PairPACEKokkos<DeviceType>::operator() (TagPairPACEComputeFS, const int& ii) const
+{
+  compute_fs_one(ii);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void PairPACEKokkos<DeviceType>::compute_fs_one(const int ii) const
 {
   const int i = d_ilist[ii + chunk_offset];
   const int mu_i = d_map(type(i));
 
+  // First-touch zeroing of this atom's weight accumulators. ComputeFS runs one
+  // thread per atom immediately before ComputeWeights (which accumulates into
+  // these via atomic_add), so the slice is cleared here instead of with
+  // separate per-chunk deep_copy passes over the full (large) weight arrays.
+  // Device: first-touch zeroing of this atom's weight accumulators, so the
+  // large weight arrays need no separate per-chunk deep_copy pass. On the
+  // host this loses: a bulk deep_copy (issued in compute()) is much faster
+  // than per-atom scalar stores, so the host path skips this.
+  if constexpr (!host_flag) {
+    for (int mu = 0; mu < nelements; mu++) {
+      for (int n = 0; n < nradbase; n++)
+        weights_rank1(ii, mu, n) = 0.0;
+      for (int idx = 0; idx < idx_sph_max; idx++)
+        for (int n = 0; n <= nradmax; n++) {
+          weights_re(ii, mu, idx, n) = 0.0;
+          weights_im(ii, mu, idx, n) = 0.0;
+        }
+    }
+  }
+
   const KK_FLOAT rho_cut = d_rho_core_cutoff(mu_i);
   const KK_FLOAT drho_cut = d_drho_core_cutoff(mu_i);
   const int ndensity = d_ndensity(mu_i);
@@ -1246,7 +2292,17 @@ void PairPACEKokkos<DeviceType>::operator() (TagPairPACEComputeWeights, const in
     for (int t = 0; t < rank; ++t) {
       const int m_t = d_ms_combs(mu_i, idx_ms_combs, t);
       const int factor = (m_t % 2 == 0 ? 1 : -1);
-      const complex dB = dB_flatten(ii, idx_ms_combs, t);
+      // dB = product of all factors except t (leave-one-out), recomputed here
+      // from A_sph instead of reading a stored dB_flatten array.
+      complex dB = complex::one();
+      for (int s = 0; s < rank; ++s) {
+        if (s == t) continue;
+        const int mu_s = d_mus(mu_i, idx_func, s);
+        const int n_s = d_ns(mu_i, idx_func, s);
+        const int l_s = d_ls(mu_i, idx_func, s);
+        const int m_s = d_ms_combs(mu_i, idx_ms_combs, s);
+        dB = dB * read_A(ii, mu_s, l_s, m_s, n_s - 1);
+      }
       const int mu_t = d_mus(mu_i, idx_func, t);
       const int n_t = d_ns(mu_i, idx_func, t);
       const int l_t = d_ls(mu_i, idx_func, t);
@@ -1254,21 +2310,100 @@ void PairPACEKokkos<DeviceType>::operator() (TagPairPACEComputeWeights, const in
       const int idx_sph = d_idx_sph(idx);
       if (idx_sph >= 0) {
         const complex value = theta * dB;
-        Kokkos::atomic_add(&(weights(ii, mu_t, idx_sph, n_t - 1).re), value.re);
-        Kokkos::atomic_add(&(weights(ii, mu_t, idx_sph, n_t - 1).im), value.im);
+        Kokkos::atomic_add(&(weights_re(ii, mu_t, idx_sph, n_t - 1)), value.re);
+        Kokkos::atomic_add(&(weights_im(ii, mu_t, idx_sph, n_t - 1)), value.im);
       }
       // update -m_t (that could also be positive), because the basis is half_basis
       const int idxm = l_t * (l_t + 1) - m_t; // (l, -m)
       const int idxm_sph = d_idx_sph(idxm);
       if (idxm_sph >= 0) {
         const complex valuem = theta * dB.conj() * (KK_FLOAT)factor;
-        Kokkos::atomic_add(&(weights(ii, mu_t, idxm_sph, n_t - 1).re), valuem.re);
-        Kokkos::atomic_add(&(weights(ii, mu_t, idxm_sph, n_t - 1).im), valuem.im);
+        Kokkos::atomic_add(&(weights_re(ii, mu_t, idxm_sph, n_t - 1)), valuem.re);
+        Kokkos::atomic_add(&(weights_im(ii, mu_t, idxm_sph, n_t - 1)), valuem.im);
       }
     }
   }
 }
 
+/* ----------------------------------------------------------------------
+   CPU backend: one thread owns atom ii, so the weights scatter is a plain
+   accumulation into that atom's own block instead of four atomics per
+   (ms-combination, rank) step
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+template<int NDENSITY>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void PairPACEKokkos<DeviceType>::compute_weights_one_cpu(const BasisPtrs &b,
+                                                         const int ndensity,
+                                                         const int idx_ms_combs) const
+{
+  const int rank = b.rank[b.idx_funcs[idx_ms_combs]];
+
+  const int *woff  = b.w_off  + idx_ms_combs * b.rankmax;
+  const int *wmoff = b.wm_off + idx_ms_combs * b.rankmax;
+  const complex *dB = b.dB + b.dB_off[idx_ms_combs];
+  const KK_FLOAT *ct = b.ctildes + idx_ms_combs * b.ndensitymax;
+
+  KK_FLOAT theta = 0.0;
+  const int nd = NDENSITY ? NDENSITY : ndensity;
+  for (int p = 0; p < nd; ++p)
+    theta += b.dF[p] * ct[p];
+
+  theta *= 0.5; // 0.5 factor due to possible double counting
+  for (int t = 0; t < rank; ++t) {
+    // both (l,m) and (l,-m) are updated unconditionally; entries outside the
+    // packed triangle land in the trash row
+    const complex value = theta * dB[t];
+    complex &w = b.w[woff[t]];
+    w.re += value.re;
+    w.im += value.im;
+
+    const int packed = wmoff[t];
+    const KK_FLOAT factor = (packed & 1) ? KK_FLOAT(-1.0) : KK_FLOAT(1.0);
+    const complex valuem = theta * dB[t].conj() * factor;
+    complex &wm = b.w[packed >> 1];
+    wm.re += valuem.re;
+    wm.im += valuem.im;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void PairPACEKokkos<DeviceType>::compute_derivative_radial(const int ii, const int jj,
+    const int mu_j, const int idx_sph, const int l, const complex &ylm,
+    const complex (&dylm)[3], const KK_FLOAT rinv, const KK_FLOAT (&r_hat)[3],
+    const KK_FLOAT wscale, KK_ACC_FLOAT (&f_ji)[3]) const
+{
+  for (int n = 0; n < nradmax; n++) {
+
+    // Read and test the (idx_sph, n) weight first: skipping the radial reads
+    // and complex products for zero weights avoids needless memory traffic.
+    complex w = complex(weights_re(ii, mu_j, idx_sph, n), weights_im(ii, mu_j, idx_sph, n));
+    if (w.re == 0.0 && w.im == 0.0) continue;
+    // wscale folds in the factor-of-2 that accounts for the -m cases (m > 0)
+    w.re *= wscale;
+    w.im *= wscale;
+
+    const KK_FLOAT R_over_r = fr(ii, jj, n * (lmax + 1) + l) * rinv;
+    const KK_FLOAT DR = dfr(ii, jj, n * (lmax + 1) + l);
+    const complex Y_DR = ylm * DR;
+
+    complex grad_phi_nlm[3];
+    grad_phi_nlm[0] = Y_DR * r_hat[0] + dylm[0] * R_over_r;
+    grad_phi_nlm[1] = Y_DR * r_hat[1] + dylm[1] * R_over_r;
+    grad_phi_nlm[2] = Y_DR * r_hat[2] + dylm[2] * R_over_r;
+    // real-part multiplication only
+    f_ji[0] += w.real_part_product(grad_phi_nlm[0]);
+    f_ji[1] += w.real_part_product(grad_phi_nlm[1]);
+    f_ji[2] += w.real_part_product(grad_phi_nlm[2]);
+  }
+}
+
 /* ---------------------------------------------------------------------- */
 template<class DeviceType>
 // NOLINTNEXTLINE
@@ -1279,17 +2414,184 @@ void PairPACEKokkos<DeviceType>::operator() (TagPairPACEComputeDerivative, const
   int ii = team.team_rank() + team.team_size() * (team.league_rank() %
            ((chunk_size+team.team_size()-1)/team.team_size()));
   if (ii >= chunk_size) return;
-  const int i = d_ilist[ii + chunk_offset];
 
   // Extract the neighbor number
   const int jj = team.league_rank() / ((chunk_size+team.team_size()-1)/team.team_size());
   const int ncount = d_ncount(ii);
   if (jj >= ncount) return;
 
+  compute_derivative_one(ii, jj);
+}
+
+/* ----------------------------------------------------------------------
+   CPU backend: one atom per thread, so the atom's weights block is loaded
+   once and reused across its whole neighbor list
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void PairPACEKokkos<DeviceType>::operator() (TagPairPACEComputeDerivativeCPU, const int& ii) const
+{
+  // Host-only kernel. The body is guarded so the explicit instantiation of
+  // PairPACEKokkos<LMPDeviceType> does not compile it for the device, where
+  // it would pull in host-only helpers and the LayoutRight assumption.
+  // "if constexpr (host_flag)" alone is not enough: PairPACEKokkos<LMPHostType>
+  // (pace/kk/host) is also explicitly instantiated in GPU builds, and there
+  // host_flag is always true, so the device compiler pass still type-checks
+  // this body for that instantiation -- hence the extra LMP_KK_DEVICE_COMPILE
+  // preprocessor guard, which is false for both instantiations in that pass.
+#ifndef LMP_KK_DEVICE_COMPILE
+  if constexpr (host_flag) {
+    const int ncount = d_ncount(ii);
+
+    if (!use_batched_cpu) {
+      for (int jj = 0; jj < ncount; jj++)
+        compute_derivative_one(ii, jj);
+      return;
+    }
+
+    constexpr int V = PACE_VLEN;
+    const int nrl = (lmax + 1) * nradmax;
+
+    const int i = d_ilist[ii + chunk_offset];
+    const int itype = type(i);
+    const KK_FLOAT scale = d_scale(itype, itype);
+
+    const int fr_sl = 1;              // fr is flat (n*(lmax+1)+l): l-stride
+    const int fr_sn = lmax + 1;       // ... and n-stride
+    const int dgr_sn = (int) dgr.stride(2);
+    const int w_ss = (int) weights.stride(2);
+    const int w_sn = (int) weights.stride(3);
+    const int wr1_sn = (int) weights_rank1.stride(2);
+
+    const KK_FLOAT *alm_p = alm.data();
+    const KK_FLOAT *blm_p = blm.data();
+    const KK_FLOAT *cl_p = cl.data();
+    const KK_FLOAT *dl_p = dl.data();
+
+    const KK_FLOAT dfcore = dF_drho_core(ii);
+    const int jj_min = is_zbl ? (int) d_jj_min(ii) : -1;
+    const KK_FLOAT dfc = is_zbl ? dF_dfcut(ii) : 0.0;
+
+    // lane buffers in the precision of the views they are gathered from and
+    // of pace_batched_derivative(), which is float in single/mixed builds
+    KK_FLOAT rxb[V], ryb[V], rzb[V], rinvb[V];
+    KK_FLOAT fr_b[PACE_BATCH_NRL_MAX * V];
+    KK_FLOAT dfr_b[PACE_BATCH_NRL_MAX * V];
+    KK_FLOAT dgr_b[PACE_BATCH_NRB_MAX * V];
+    KK_FLOAT fxb[V], fyb[V], fzb[V];
+    int jidx[V];
+
+    for (int mu = 0; mu < nelements; mu++) {
+      const KK_FLOAT *w_mu = reinterpret_cast<const KK_FLOAT *>(&weights(ii, mu, 0, 0));
+      const KK_FLOAT *wr1_mu = &weights_rank1(ii, mu, 0);
+
+      int nb = 0;
+      for (int jj = 0; jj < ncount; jj++) {
+        if ((int) d_mu(ii, jj) != mu) continue;
+
+        rxb[nb] = d_rhats(ii, jj, 0);
+        ryb[nb] = d_rhats(ii, jj, 1);
+        rzb[nb] = d_rhats(ii, jj, 2);
+        rinvb[nb] = 1.0 / d_rnorms(ii, jj);
+        jidx[nb] = jj;
+        const KK_FLOAT *frp = &fr(ii, jj, 0);
+        const KK_FLOAT *dfrp = &dfr(ii, jj, 0);
+        for (int l = 0; l <= lmax; l++)
+          for (int n = 0; n < nradmax; n++) {
+            fr_b[(l * nradmax + n) * V + nb] = frp[l * fr_sl + n * fr_sn];
+            dfr_b[(l * nradmax + n) * V + nb] = dfrp[l * fr_sl + n * fr_sn];
+          }
+        const KK_FLOAT *dgrp = &dgr(ii, jj, 0);
+        for (int n = 0; n < nradbase; n++)
+          dgr_b[n * V + nb] = dgrp[n * dgr_sn];
+
+        if (++nb < V) continue;
+
+        pace_batched_derivative(lmax, nradmax, nradbase, alm_p, blm_p, cl_p, dl_p,
+                                rxb, ryb, rzb, rinvb, fr_b, dfr_b, dgr_b,
+                                w_mu, w_ss, w_sn, wr1_mu, wr1_sn, fxb, fyb, fzb);
+        for (int lane = 0; lane < V; lane++) {
+          const int jjl = jidx[lane];
+          const KK_FLOAT fpair = dfcore * dcr(ii, jjl);
+          f_ij(ii, jjl, 0) = scale * fxb[lane] + fpair * rxb[lane];
+          f_ij(ii, jjl, 1) = scale * fyb[lane] + fpair * ryb[lane];
+          f_ij(ii, jjl, 2) = scale * fzb[lane] + fpair * rzb[lane];
+          if (jjl == jj_min) {
+            f_ij(ii, jjl, 0) += dfc * rxb[lane];
+            f_ij(ii, jjl, 1) += dfc * ryb[lane];
+            f_ij(ii, jjl, 2) += dfc * rzb[lane];
+          }
+        }
+        nb = 0;
+      }
+
+      if (nb > 0) {
+        // tail lanes copy lane-0 data so every value stays finite; only the
+        // first nb lanes are consumed
+        for (int lane = nb; lane < V; lane++) {
+          rxb[lane] = rxb[0];
+          ryb[lane] = ryb[0];
+          rzb[lane] = rzb[0];
+          rinvb[lane] = rinvb[0];
+        }
+        for (int f = 0; f < nrl; f++)
+          for (int lane = nb; lane < V; lane++) {
+            fr_b[f * V + lane] = fr_b[f * V];
+            dfr_b[f * V + lane] = dfr_b[f * V];
+          }
+        for (int n = 0; n < nradbase; n++)
+          for (int lane = nb; lane < V; lane++) dgr_b[n * V + lane] = dgr_b[n * V];
+
+        pace_batched_derivative(lmax, nradmax, nradbase, alm_p, blm_p, cl_p, dl_p,
+                                rxb, ryb, rzb, rinvb, fr_b, dfr_b, dgr_b,
+                                w_mu, w_ss, w_sn, wr1_mu, wr1_sn, fxb, fyb, fzb);
+        for (int lane = 0; lane < nb; lane++) {
+          const int jjl = jidx[lane];
+          const KK_FLOAT fpair = dfcore * dcr(ii, jjl);
+          f_ij(ii, jjl, 0) = scale * fxb[lane] + fpair * rxb[lane];
+          f_ij(ii, jjl, 1) = scale * fyb[lane] + fpair * ryb[lane];
+          f_ij(ii, jjl, 2) = scale * fzb[lane] + fpair * rzb[lane];
+          if (jjl == jj_min) {
+            f_ij(ii, jjl, 0) += dfc * rxb[lane];
+            f_ij(ii, jjl, 1) += dfc * ryb[lane];
+            f_ij(ii, jjl, 2) += dfc * rzb[lane];
+          }
+        }
+      }
+    }
+  }
+#endif
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void PairPACEKokkos<DeviceType>::compute_derivative_one(const int ii, const int jj) const
+{
+  const int i = d_ilist[ii + chunk_offset];
   const int itype = type(i);
   const KK_FLOAT scale = d_scale(itype,itype);
 
   const int mu_j = d_mu(ii, jj);
+
+  // same strength reduction as in compute_ai_one: the (atom, neighbor) and
+  // (atom, element) parts of the subscripts are loop invariant here
+  const KK_FLOAT * const fr_ij = &fr(ii, jj, 0);
+  const KK_FLOAT * const dfr_ij = &dfr(ii, jj, 0);
+  const KK_FLOAT * const dgr_ij = &dgr(ii, jj, 0);
+  const complex * const w_i = &weights(ii, mu_j, 0, 0);
+  const KK_FLOAT * const wr1_i = &weights_rank1(ii, mu_j, 0);
+  const int fr_sl = 1;              // fr is flat (n*(lmax+1)+l): l-stride
+  const int fr_sn = lmax + 1;       // ... and n-stride
+  const int dgr_sn = (int) dgr.stride(2);
+  const int w_ss = (int) weights.stride(2);
+  const int w_sn = (int) weights.stride(3);
+  const int wr1_sn = (int) weights_rank1.stride(2);
+
   KK_FLOAT r_hat[3];
   r_hat[0] = d_rhats(ii, jj, 0);
   r_hat[1] = d_rhats(ii, jj, 1);
@@ -1302,10 +2604,8 @@ void PairPACEKokkos<DeviceType>::operator() (TagPairPACEComputeDerivative, const
 
   // for rank = 1
   for (int n = 0; n < nradbase; ++n) {
-    if (weights_rank1(ii, mu_j, n) == 0) continue;
-    KK_FLOAT &DG = dgr(ii, jj, n);
-    KK_FLOAT DGR = DG * Y00;
-    DGR *= weights_rank1(ii, mu_j, n);
+    KK_FLOAT DGR = dgr_ij[n * dgr_sn] * Y00;
+    DGR *= wr1_i[n * wr1_sn];
     f_ji[0] += DGR * r_hat[0];
     f_ji[1] += DGR * r_hat[1];
     f_ji[2] += DGR * r_hat[2];
@@ -1371,23 +2671,25 @@ void PairPACEKokkos<DeviceType>::operator() (TagPairPACEComputeDerivative, const
     dylm[2].re = dyz.re - rdy.re * rz;
     dylm[2].im = 0;
 
-    for (int n = 0; n < nradmax; n++) {
-
-      const KK_FLOAT R_over_r = fr(ii, jj, l, n) * rinv;
-      const KK_FLOAT DR = dfr(ii, jj, l, n);
-      const complex Y_DR = ylm * DR;
-
-      complex w = weights(ii, mu_j, idx_sph, n);
-      if (w.re == 0.0 && w.im == 0.0) continue;
-
-      complex grad_phi_nlm[3];
-      grad_phi_nlm[0] = Y_DR * r_hat[0] + dylm[0] * R_over_r;
-      grad_phi_nlm[1] = Y_DR * r_hat[1] + dylm[1] * R_over_r;
-      grad_phi_nlm[2] = Y_DR * r_hat[2] + dylm[2] * R_over_r;
-      // real-part multiplication only
-      f_ji[0] += w.real_part_product(grad_phi_nlm[0]);
-      f_ji[1] += w.real_part_product(grad_phi_nlm[1]);
-      f_ji[2] += w.real_part_product(grad_phi_nlm[2]);
+    if constexpr (host_flag) {
+      const KK_FLOAT * const r_nl = fr_ij + l * fr_sl;
+      const KK_FLOAT * const dr_nl = dfr_ij + l * fr_sl;
+      const complex * const w_nl = w_i + idx_sph * w_ss;
+      for (int n = 0; n < nradmax; n++) {
+        const KK_FLOAT R_over_r = r_nl[n * fr_sn] * rinv;
+        const KK_FLOAT DR = dr_nl[n * fr_sn];
+        const complex Y_DR = ylm * DR;
+        complex w = w_nl[n * w_sn];
+        complex grad_phi_nlm[3];
+        grad_phi_nlm[0] = Y_DR * r_hat[0] + dylm[0] * R_over_r;
+        grad_phi_nlm[1] = Y_DR * r_hat[1] + dylm[1] * R_over_r;
+        grad_phi_nlm[2] = Y_DR * r_hat[2] + dylm[2] * R_over_r;
+        f_ji[0] += w.real_part_product(grad_phi_nlm[0]);
+        f_ji[1] += w.real_part_product(grad_phi_nlm[1]);
+        f_ji[2] += w.real_part_product(grad_phi_nlm[2]);
+      }
+    } else {
+      compute_derivative_radial(ii, jj, mu_j, idx_sph, l, ylm, dylm, rinv, r_hat, 1.0, f_ji);
     }
 
     plm_idx2 = plm_idx1;
@@ -1438,26 +2740,27 @@ void PairPACEKokkos<DeviceType>::operator() (TagPairPACEComputeDerivative, const
     dylm[2].re = dyz.re - rdy.re * rz;
     dylm[2].im = dyz.im - rdy.im * rz;
 
-    for (int n = 0; n < nradmax; n++) {
-
-      const KK_FLOAT R_over_r = fr(ii, jj, l, n) * rinv;
-      const KK_FLOAT DR = dfr(ii, jj, l, n);
-      const complex Y_DR = ylm * DR;
-
-      complex w = weights(ii, mu_j, idx_sph, n);
-      if (w.re == 0.0 && w.im == 0.0) continue;
-      // counting for -m cases if m > 0
-      w.re *= 2.0;
-      w.im *= 2.0;
-
-      complex grad_phi_nlm[3];
-      grad_phi_nlm[0] = Y_DR * r_hat[0] + dylm[0] * R_over_r;
-      grad_phi_nlm[1] = Y_DR * r_hat[1] + dylm[1] * R_over_r;
-      grad_phi_nlm[2] = Y_DR * r_hat[2] + dylm[2] * R_over_r;
-      // real-part multiplication only
-      f_ji[0] += w.real_part_product(grad_phi_nlm[0]);
-      f_ji[1] += w.real_part_product(grad_phi_nlm[1]);
-      f_ji[2] += w.real_part_product(grad_phi_nlm[2]);
+    if constexpr (host_flag) {
+      const KK_FLOAT * const r_nl = fr_ij + l * fr_sl;
+      const KK_FLOAT * const dr_nl = dfr_ij + l * fr_sl;
+      const complex * const w_nl = w_i + idx_sph * w_ss;
+      for (int n = 0; n < nradmax; n++) {
+        const KK_FLOAT R_over_r = r_nl[n * fr_sn] * rinv;
+        const KK_FLOAT DR = dr_nl[n * fr_sn];
+        const complex Y_DR = ylm * DR;
+        complex w = w_nl[n * w_sn];
+          w.re *= 2.0;
+          w.im *= 2.0;
+        complex grad_phi_nlm[3];
+        grad_phi_nlm[0] = Y_DR * r_hat[0] + dylm[0] * R_over_r;
+        grad_phi_nlm[1] = Y_DR * r_hat[1] + dylm[1] * R_over_r;
+        grad_phi_nlm[2] = Y_DR * r_hat[2] + dylm[2] * R_over_r;
+        f_ji[0] += w.real_part_product(grad_phi_nlm[0]);
+        f_ji[1] += w.real_part_product(grad_phi_nlm[1]);
+        f_ji[2] += w.real_part_product(grad_phi_nlm[2]);
+      }
+    } else {
+      compute_derivative_radial(ii, jj, mu_j, idx_sph, l, ylm, dylm, rinv, r_hat, 2.0, f_ji);
     }
 
     plm_idx2 = plm_idx1;
@@ -1516,26 +2819,27 @@ void PairPACEKokkos<DeviceType>::operator() (TagPairPACEComputeDerivative, const
       dylm[2].re = dyz.re - rdy.re * rz;
       dylm[2].im = dyz.im - rdy.im * rz;
 
-      for (int n = 0; n < nradmax; n++) {
-
-        const KK_FLOAT R_over_r = fr(ii, jj, l, n) * rinv;
-        const KK_FLOAT DR = dfr(ii, jj, l, n);
-        const complex Y_DR = ylm * DR;
-
-        complex w = weights(ii, mu_j, idx_sph, n);
-        if (w.re == 0.0 && w.im == 0.0) continue;
-        // counting for -m cases if m > 0
-        w.re *= 2.0;
-        w.im *= 2.0;
-
-        complex grad_phi_nlm[3];
-        grad_phi_nlm[0] = Y_DR * r_hat[0] + dylm[0] * R_over_r;
-        grad_phi_nlm[1] = Y_DR * r_hat[1] + dylm[1] * R_over_r;
-        grad_phi_nlm[2] = Y_DR * r_hat[2] + dylm[2] * R_over_r;
-        // real-part multiplication only
-        f_ji[0] += w.real_part_product(grad_phi_nlm[0]);
-        f_ji[1] += w.real_part_product(grad_phi_nlm[1]);
-        f_ji[2] += w.real_part_product(grad_phi_nlm[2]);
+      if constexpr (host_flag) {
+        const KK_FLOAT * const r_nl = fr_ij + l * fr_sl;
+        const KK_FLOAT * const dr_nl = dfr_ij + l * fr_sl;
+        const complex * const w_nl = w_i + idx_sph * w_ss;
+        for (int n = 0; n < nradmax; n++) {
+          const KK_FLOAT R_over_r = r_nl[n * fr_sn] * rinv;
+          const KK_FLOAT DR = dr_nl[n * fr_sn];
+          const complex Y_DR = ylm * DR;
+          complex w = w_nl[n * w_sn];
+            w.re *= 2.0;
+            w.im *= 2.0;
+          complex grad_phi_nlm[3];
+          grad_phi_nlm[0] = Y_DR * r_hat[0] + dylm[0] * R_over_r;
+          grad_phi_nlm[1] = Y_DR * r_hat[1] + dylm[1] * R_over_r;
+          grad_phi_nlm[2] = Y_DR * r_hat[2] + dylm[2] * R_over_r;
+          f_ji[0] += w.real_part_product(grad_phi_nlm[0]);
+          f_ji[1] += w.real_part_product(grad_phi_nlm[1]);
+          f_ji[2] += w.real_part_product(grad_phi_nlm[2]);
+        }
+      } else {
+        compute_derivative_radial(ii, jj, mu_j, idx_sph, l, ylm, dylm, rinv, r_hat, 2.0, f_ji);
       }
 
       plm_idx2 = plm_idx1;
@@ -1725,6 +3029,18 @@ void PairPACEKokkos<DeviceType>::pre_compute_harmonics(int lmax)
   }
 
   Kokkos::deep_copy(d_idx_sph, h_idx_sph);
+
+  // Host copy of the same table, as int, with the "no such (l,m)" sentinel
+  // pointing at a trash slot appended to weights instead of -1.  That turns
+  // the two data-dependent guards in the weights scatter, which alternate
+  // with the sign of m and are essentially unpredictable, into unconditional
+  // stores.
+  auto h_idx_sph_cpu = Kokkos::create_mirror_view(d_idx_sph_cpu);
+  for (int idx = 0; idx < (lmax + 1) * (lmax + 1); idx++) {
+    const int v = (int) h_idx_sph(idx);
+    h_idx_sph_cpu(idx) = (v >= 0) ? v : idx_sph_max;
+  }
+  Kokkos::deep_copy(d_idx_sph_cpu, h_idx_sph_cpu);
   Kokkos::deep_copy(alm, h_alm);
   Kokkos::deep_copy(blm, h_blm);
   Kokkos::deep_copy(cl, h_cl);
@@ -1746,8 +3062,13 @@ void PairPACEKokkos<DeviceType>::cutoff_func_poly(const KK_FLOAT r, const KK_FLO
     dfc = 0;
   } else {
     KK_FLOAT x = 1 - 2 * (1 + (r - r_in) / delta_in);
-    fc = 0.5 + 7.5 / 2. * (x / 4. - pow(x, 3) / 6. + pow(x, 5) / 20.);
-    dfc = -7.5 / delta_in * (0.25 - x * x / 2.0 + pow(x, 4) / 4.);
+    // explicit integer powers (avoid pow(): ~hundreds of cycles on GPU)
+    const KK_FLOAT x2 = x * x;
+    const KK_FLOAT x3 = x2 * x;
+    const KK_FLOAT x4 = x2 * x2;
+    const KK_FLOAT x5 = x4 * x;
+    fc = 0.5 + 7.5 / 2. * (x / 4. - x3 / 6. + x5 / 20.);
+    dfc = -7.5 / delta_in * (0.25 - x2 / 2.0 + x4 / 4.);
   }
 }
 
@@ -1766,7 +3087,8 @@ void PairPACEKokkos<DeviceType>::Fexp(const KK_FLOAT x, const KK_FLOAT m, KK_FLO
     KK_FLOAT g;
     const KK_FLOAT a = abs(x);
     const KK_FLOAT am = pow(a, m);
-    const KK_FLOAT w3x3 = pow(w * a, 3); //// use cube
+    const KK_FLOAT wa = w * a;
+    const KK_FLOAT w3x3 = wa * wa * wa; // cube (avoid pow())
     const KK_FLOAT sign_factor = (signbit(x) ? -1 : 1);
     if (w3x3 > 30.0)
         g = 0.0;
@@ -1866,15 +3188,13 @@ void PairPACEKokkos<DeviceType>::evaluate_splines(const int ii, const int jj, KK
 
   spline_gk.calcSplines(ii, jj, r, gr, dgr);
 
-  spline_rnl.calcSplines(ii, jj, r, d_values, d_derivatives);
-  for (int ll = 0; ll < (int)fr.extent(2); ll++) {
-    for (int kk = 0; kk < (int)fr.extent(3); kk++) {
-      const int flatten = kk*fr.extent(2) + ll;
-      fr(ii, jj, ll, kk) = d_values(ii, jj, flatten);
-      dfr(ii, jj, ll, kk) = d_derivatives(ii, jj, flatten);
-    }
-  }
+  // fr/dfr use the spline's flat (n*(lmax+1)+l) function order, so the rnl
+  // spline writes them directly -- no separate d_values buffer + copy pass.
+  // (Transposing to n-innermost for the host gather loops was measured and
+  // was a net loss: the extra copy pass costs more than the unit stride buys.)
+  spline_rnl.calcSplines(ii, jj, r, fr, dfr);
 
+  // the hard-core repulsion is always taken from its (single-function) spline
   spline_hc.calcSplines(ii, jj, r, d_values, d_derivatives);
   cr(ii, jj) = d_values(ii, jj, 0);
   dcr(ii, jj) = d_derivatives(ii, jj, 0);
@@ -1905,7 +3225,7 @@ template<class DeviceType>
 KOKKOS_INLINE_FUNCTION
 void PairPACEKokkos<DeviceType>::SplineInterpolatorKokkos::calcSplines(const int ii, const int jj, const KK_FLOAT r, const t_ace_3d &d_values, const t_ace_3d &d_derivatives) const
 {
-  KK_FLOAT wl, wl2, wl3, w2l1, w3l2;
+  KK_FLOAT wl;
   KK_FLOAT c[4];
   KK_FLOAT x = r * rscalelookup;
   int nl = static_cast<int>(floor(x));
@@ -1915,15 +3235,13 @@ void PairPACEKokkos<DeviceType>::SplineInterpolatorKokkos::calcSplines(const int
 
   if (nl < nlut) {
     wl = x - KK_FLOAT(nl);
-    wl2 = wl * wl;
-    wl3 = wl2 * wl;
-    w2l1 = 2.0 * wl;
-    w3l2 = 3.0 * wl2;
     for (int func_id = 0; func_id < num_of_functions; func_id++) {
       for (int idx = 0; idx < 4; idx++)
         c[idx] = lookupTable(nl, func_id, idx);
-      d_values(ii, jj, func_id) = c[0] + c[1] * wl + c[2] * wl2 + c[3] * wl3;
-      d_derivatives(ii, jj, func_id) = (c[1] + c[2] * w2l1 + c[3] * w3l2) * rscalelookup;
+      // Horner: three FMAs for the value, two for the derivative
+      d_values(ii, jj, func_id) = c[0] + wl * (c[1] + wl * (c[2] + wl * c[3]));
+      d_derivatives(ii, jj, func_id) =
+          (c[1] + wl * (2.0 * c[2] + wl * (3.0 * c[3]))) * rscalelookup;
     }
   } else { // fill with zeroes
     for (int func_id = 0; func_id < num_of_functions; func_id++) {
@@ -1976,20 +3294,25 @@ double PairPACEKokkos<DeviceType>::memory_usage()
 {
   double bytes = 0;
 
-  bytes += MemKK::memory_usage(A);
   bytes += MemKK::memory_usage(A_rank1);
-  bytes += MemKK::memory_usage(A_list);
-  bytes += MemKK::memory_usage(A_forward_prod);
+  // dual layout: only one of these sets is allocated, so both are counted and
+  // the unallocated one contributes nothing
+  bytes += MemKK::memory_usage(A_sph_re);
+  bytes += MemKK::memory_usage(A_sph_im);
+  bytes += MemKK::memory_usage(A_sph);
+  bytes += MemKK::memory_usage(A);
+  bytes += MemKK::memory_usage(dB_flatten);
   bytes += MemKK::memory_usage(e_atom);
   bytes += MemKK::memory_usage(rhos);
   bytes += MemKK::memory_usage(dF_drho);
+  bytes += MemKK::memory_usage(weights_re);
+  bytes += MemKK::memory_usage(weights_im);
   bytes += MemKK::memory_usage(weights);
   bytes += MemKK::memory_usage(weights_rank1);
   bytes += MemKK::memory_usage(rho_core);
   bytes += MemKK::memory_usage(dF_drho_core);
   bytes += MemKK::memory_usage(dF_dfcut);
   bytes += MemKK::memory_usage(d_corerep);
-  bytes += MemKK::memory_usage(dB_flatten);
   bytes += MemKK::memory_usage(fr);
   bytes += MemKK::memory_usage(dfr);
   bytes += MemKK::memory_usage(gr);
@@ -2022,6 +3345,8 @@ double PairPACEKokkos<DeviceType>::memory_usage()
   bytes += MemKK::memory_usage(d_ls);
   bytes += MemKK::memory_usage(d_ms_combs);
   bytes += MemKK::memory_usage(d_ctildes);
+  bytes += MemKK::memory_usage(d_idx_sph);
+  bytes += MemKK::memory_usage(d_idx_sph_cpu);
   bytes += MemKK::memory_usage(alm);
   bytes += MemKK::memory_usage(blm);
   bytes += MemKK::memory_usage(cl);
diff --git a/src/KOKKOS/pair_pace_kokkos.h b/src/KOKKOS/pair_pace_kokkos.h
index cd3cd6b037f..acce8c7ca80 100644
--- a/src/KOKKOS/pair_pace_kokkos.h
+++ b/src/KOKKOS/pair_pace_kokkos.h
@@ -15,7 +15,11 @@
 // clang-format off
 PairStyle(pace/kk,PairPACEKokkos<LMPDeviceType>);
 PairStyle(pace/kk/device,PairPACEKokkos<LMPDeviceType>);
+#ifdef LMP_KOKKOS_GPU
 PairStyle(pace/kk/host,PairPACEKokkos<LMPHostType>);
+#else
+PairStyle(pace/kk/host,PairPACEKokkos<LMPDeviceType>);
+#endif
 // clang-format on
 #else
 
@@ -35,14 +39,22 @@ template<class DeviceType>
 class PairPACEKokkos : public PairPACE {
  public:
   struct TagPairPACEComputeNeigh{};
-  struct TagPairPACEComputeRadial{};
   struct TagPairPACEComputeAi{};
-  struct TagPairPACEConjugateAi{};
   struct TagPairPACEComputeRho{};
   struct TagPairPACEComputeFS{};
   struct TagPairPACEComputeWeights{};
   struct TagPairPACEComputeDerivative{};
 
+  // CPU backend variants: one atom per thread, neighbours and basis functions
+  // looped over serially inside the kernel.  That removes every atomic and
+  // makes the per-atom accumulators the innermost working set.
+  struct TagPairPACEComputeAiCPU{};
+  struct TagPairPACEConjugateAi{};   // host only: builds the full A from A_sph
+  struct TagPairPACEComputeRadialCPU{};
+  struct TagPairPACEComputeRhoCPU{};   // fused rho -> F(rho) -> weights
+  struct TagPairPACEComputeRhoBatchCPU{};   // same, 8 atoms per work item
+  struct TagPairPACEComputeDerivativeCPU{};
+
   template<int NEIGHFLAG, int EVFLAG>
   struct TagPairPACEComputeForce{};
 
@@ -65,11 +77,23 @@ class PairPACEKokkos : public PairPACE {
 
 // NOLINTNEXTLINE
   KOKKOS_INLINE_FUNCTION
-  void operator() (TagPairPACEComputeRadial,const typename Kokkos::TeamPolicy<DeviceType, TagPairPACEComputeRadial>::member_type& team) const;
+  void operator() (TagPairPACEComputeAi,const typename Kokkos::TeamPolicy<DeviceType, TagPairPACEComputeAi>::member_type& team) const;
 
 // NOLINTNEXTLINE
   KOKKOS_INLINE_FUNCTION
-  void operator() (TagPairPACEComputeAi,const typename Kokkos::TeamPolicy<DeviceType, TagPairPACEComputeAi>::member_type& team) const;
+  void operator() (TagPairPACEComputeRho,const int& iter) const;
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator() (TagPairPACEComputeFS,const int& ii) const;
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator() (TagPairPACEComputeWeights,const int& iter) const;
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator() (TagPairPACEComputeAiCPU,const int& ii) const;
 
 // NOLINTNEXTLINE
   KOKKOS_INLINE_FUNCTION
@@ -77,15 +101,20 @@ class PairPACEKokkos : public PairPACE {
 
 // NOLINTNEXTLINE
   KOKKOS_INLINE_FUNCTION
-  void operator() (TagPairPACEComputeRho,const int& iter) const;
+  void operator() (TagPairPACEComputeRadialCPU,const int& ii) const;
 
 // NOLINTNEXTLINE
   KOKKOS_INLINE_FUNCTION
-  void operator() (TagPairPACEComputeFS,const int& ii) const;
+  void operator() (TagPairPACEComputeRhoCPU,const int& ii) const;
 
 // NOLINTNEXTLINE
   KOKKOS_INLINE_FUNCTION
-  void operator() (TagPairPACEComputeWeights,const int& iter) const;
+  void operator() (TagPairPACEComputeRhoBatchCPU,const int& ib) const;
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator() (TagPairPACEComputeDerivativeCPU,const int& ii) const;
+
 
 // NOLINTNEXTLINE
   KOKKOS_INLINE_FUNCTION
@@ -103,13 +132,50 @@ class PairPACEKokkos : public PairPACE {
 
  protected:
   int inum, maxneigh, chunk_size, chunk_offset, idx_ms_combs_max, idx_sph_max;
-  int host_flag;
+
+  // compile-time host/device switch, so the branches below are "if constexpr"
+  // and the unused kernel set is never instantiated (cf. pair_snap_kokkos.h)
+  static constexpr int host_flag =
+      (ExecutionSpaceFromDevice<DeviceType>::space == LAMMPS_NS::HostKK);
+
+  // set by init_style() when a CPU backend has to defer to the non-accelerated
+  // base class because there are no KOKKOS kernels for the requested case
+  int host_fallback;
+
+  // team scratch memory level used by the ComputeNeigh short neighbor list
+  // build, chosen from the base class neigh_scratch_request (the "neigh"
+  // pair_style keyword) and what the device can actually provide
+  int neigh_scratch_level;    // level actually used by ComputeNeigh (0 or 1)
+  int neigh_scratch_warned;   // whether the auto-fallback warning was printed
+
+  int neigh_scratch_level_select(int scratch_size, int max_level0);
 
   int eflag, vflag;
 
   int neighflag, max_ndensity;
   int nelements, lmax, nradmax, nradbase;
 
+  // ------------------------------------------------------------------
+  // GPU performance tuning constants (per-architecture).
+  //
+  // These set the team size used to launch each TeamPolicy kernel. They
+  // replace a single hard-coded team size (formerly 32 for every GPU
+  // kernel) so that occupancy can be tuned per kernel and per backend.
+  //
+  // They are selected by host_flag, not by the build configuration: in a GPU
+  // build the host instantiation (pace/kk/host) is a CPU backend and wants
+  // team size 1. Keying them off KOKKOS_ENABLE_CUDA and friends would give it
+  // team size 32, which for ComputeNeigh also means requesting 32x the team
+  // scratch it actually needs.
+  //
+  // NOTE: the GPU values intentionally reproduce the previous behaviour
+  // (team size 32 on all GPU kernels). They are the hook for the empirical
+  // per-architecture tuning sweep; do not change them without benchmarking.
+  // ------------------------------------------------------------------
+  static constexpr int team_size_compute_neigh = host_flag ? 1 : 32;
+  static constexpr int team_size_compute_ai = host_flag ? 1 : 32;
+  static constexpr int team_size_compute_derivative = host_flag ? 1 : 32;
+
   typename AT::t_neighbors_2d d_neighbors;
   typename AT::t_int_1d_randomread d_ilist;
   typename AT::t_int_1d_randomread d_numneigh;
@@ -188,6 +254,95 @@ class PairPACEKokkos : public PairPACE {
   KOKKOS_INLINE_FUNCTION
   void evaluate_splines(const int, const int, KK_FLOAT, int, int, int, int) const;
 
+  // Shared inner radial loop for ComputeDerivative. Accumulates the gradient
+  // contribution of a single (l, m) spherical-harmonic channel into f_ji for
+  // all radial functions n. wscale folds in the factor-of-2 used for m > 0.
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void compute_derivative_radial(const int ii, const int jj, const int mu_j,
+      const int idx_sph, const int l, const complex &ylm, const complex (&dylm)[3],
+      const KK_FLOAT rinv, const KK_FLOAT (&r_hat)[3], const KK_FLOAT wscale,
+      KK_ACC_FLOAT (&f_ji)[3]) const;
+
+  // Read A(l,m) for atom-slot ii, element mu, radial index n from the half-basis
+  // A_sph using conjugate symmetry A(l,-p) = (-1)^p * conj(A(l,p)). Shared by
+  // ComputeRho (product) and ComputeWeights (leave-one-out product recompute).
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  complex read_A(const int ii, const int mu, const int l, const int m, const int n) const;
+  // shared body of ComputeAi.  NEED_ATOMICS is true when several threads may
+  // accumulate into the same atom (device backends), false when one thread
+  // owns the atom (CPU backends), following the sna_kokkos pattern.
+  template<bool NEED_ATOMICS>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void compute_ai_one(const int, const int) const;
+
+  // Base pointers and strides for one atom, hoisted out of the basis-function
+  // loops so the multi-dimensional View subscripts are not recomputed for
+  // every access.  Host only, where the layout is LayoutRight.
+  struct BasisPtrs {
+    const complex *A;
+    const KK_FLOAT *A_rank1;
+    complex *dB;
+    complex *w;
+    KK_FLOAT *w_rank1;
+    KK_FLOAT *rho;
+    const KK_FLOAT *dF;
+    const int *mus, *ns, *ls, *ms, *idx_funcs, *rank, *idx_sph;
+    const int *A_off, *w_off, *wm_off, *r1_off, *dB_off;
+    const KK_FLOAT *ctildes;
+    int A_l, A_n, w_l, w_n, rankmax, ndensitymax;
+  };
+
+  KOKKOS_INLINE_FUNCTION
+  void set_basis_ptrs(BasisPtrs &, const int, const int) const;
+
+  // CPU-only bodies for one (atom, ms-combination): the rank-length products
+  // live on the stack instead of in chunk-sized global arrays.  NDENSITY
+  // fixes the density count at compile time (0 = runtime).
+  template<int NDENSITY>
+  KOKKOS_INLINE_FUNCTION
+  void rho_fs_weights_cpu(const int) const;
+
+  template<int NDENSITY>
+  KOKKOS_INLINE_FUNCTION
+  void rho_fs_weights_batch_cpu(const int, const int, const int) const;
+
+  template<int NDENSITY>
+  KOKKOS_INLINE_FUNCTION
+  void compute_rho_one_cpu(const BasisPtrs &, const int, const int) const;
+
+  template<int NDENSITY>
+  KOKKOS_INLINE_FUNCTION
+  void compute_weights_one_cpu(const BasisPtrs &, const int, const int) const;
+
+  template<int NDENSITY>
+  KOKKOS_INLINE_FUNCTION
+  void rho_one_rank1_cpu(const BasisPtrs &, const int, const int) const;
+
+  template<int NDENSITY>
+  KOKKOS_INLINE_FUNCTION
+  void weights_one_rank1_cpu(const BasisPtrs &, const int, const int) const;
+
+  KOKKOS_INLINE_FUNCTION
+  void compute_fs_one(const int) const;
+
+  KOKKOS_INLINE_FUNCTION
+  void compute_derivative_one(const int, const int) const;
+
+  // upper bound on the ACE correlation order, for the stack temporaries above
+  static constexpr int MAX_RANK_CPU = 16;
+
+  // flat one-atom-per-thread policy used by the CPU kernels.  A dynamic
+  // schedule matters because the per-atom cost follows the neighbor count,
+  // which is ragged (cf. snap_get_policy in pair_snap_kokkos.h).
+  template<class TagStyle>
+  auto host_atom_policy() const {
+    return Kokkos::RangePolicy<DeviceType, Kokkos::Schedule<Kokkos::Dynamic>,
+                               TagStyle>(0, chunk_size);
+  }
+
   template<class TagStyle>
   void check_team_size_for(int, int&, int);
 
@@ -224,19 +379,20 @@ class PairPACEKokkos : public PairPACE {
   typedef typename Kokkos::View<KK_FLOAT*, DeviceType>::host_mirror_type th_ace_1d;
 
   t_ace_3d A_rank1;
-  t_ace_4c A;
 
-  t_ace_3c A_list;
-  t_ace_3c A_forward_prod;
 
   t_ace_3d weights_rank1;
-  t_ace_4c weights;
+  // Spherical-harmonic weights, stored as separate real/imaginary arrays
+  // (rather than an interleaved complex array) so that the atomic
+  // accumulation in ComputeWeights is coalesced across the (innermost) atom
+  // index on GPUs. Mirrors the ulisttot_re/ulisttot_im layout in Kokkos SNAP.
+  t_ace_4d weights_re;
+  t_ace_4d weights_im;
 
   t_ace_1d e_atom;
   t_ace_2d rhos;
   t_ace_2d dF_drho;
 
-  t_ace_3c dB_flatten;
 
   // hard-core repulsion
   t_ace_1d rho_core;
@@ -248,8 +404,8 @@ class PairPACEKokkos : public PairPACE {
   th_ace_1d h_corerep;
 
   // radial functions
-  t_ace_4d fr;
-  t_ace_4d dfr;
+  t_ace_3d fr;
+  t_ace_3d dfr;
   t_ace_3d gr;
   t_ace_3d dgr;
   t_ace_3d d_values;
@@ -259,8 +415,29 @@ class PairPACEKokkos : public PairPACE {
 
   void pre_compute_harmonics(int);
 
-  t_ace_4c A_sph;
+  // Spherical-harmonic basis A, stored as separate real/imaginary arrays
+  // (rather than an interleaved complex array) so that the atomic
+  // accumulation over neighbors in ComputeAi is coalesced across the
+  // (innermost) atom index on GPUs. Mirrors Kokkos SNAP's ulisttot_re/im.
+  // ------------------------------------------------------------------
+  // Host-only ("dual layout") arrays.
+  //
+  // The CPU kernels keep the original interleaved-complex layout, which is
+  // what a single thread walking one atom wants: re/im land in the same
+  // cache line. The device kernels use the split re/im arrays below, which
+  // is what a warp scattering across atoms wants (coalescing). Only one set
+  // is ever allocated -- see grow() -- so the duplication is in the
+  // declarations, not in memory.
+  // ------------------------------------------------------------------
+  t_ace_4c A;           // full (l,m) A basis, host only
+  t_ace_4c A_sph;       // interleaved half-basis A, host only
+  t_ace_4c weights;     // interleaved weights, host only
+  t_ace_3c dB_flatten;  // stored leave-one-out products, host only
+
+  t_ace_4d A_sph_re;
+  t_ace_4d A_sph_im;
   t_ace_1d d_idx_sph;
+  t_ace_1i d_idx_sph_cpu;   // int copy, sentinel -1 remapped to a trash row
   t_ace_1d alm;
   t_ace_1d blm;
   t_ace_1d cl;
@@ -289,6 +466,7 @@ class PairPACEKokkos : public PairPACE {
 
   // tilde
   t_ace_1i d_idx_ms_combs_count;
+  t_ace_1i d_nms_rank1;   // number of rank-1 ms-combinations, which come first
   t_ace_2i_lr d_rank;
   t_ace_2i_lr d_num_ms_combs;
   t_ace_2i_lr d_idx_funcs;
@@ -298,6 +476,23 @@ class PairPACEKokkos : public PairPACE {
   t_ace_3i_lr d_ms_combs;
   t_ace_3d d_ctildes;
 
+  // CPU only: the flattened offset of each (ms-combination, rank) term into an
+  // atom's A and weights blocks, precomputed once so the inner loops do a
+  // single load instead of walking mus/ns/ls/ms_combs and rebuilding the
+  // subscript.  d_wm_off carries the (l,-m) offset with the sign of the
+  // half-basis factor packed into its low bit.
+  t_ace_3i_lr d_A_off, d_w_off, d_wm_off;
+  t_ace_2i_lr d_r1_off;
+  // prefix offsets into the rank-compacted dB store: entry idx begins at
+  // d_dB_off(mu,idx).  Compaction halves the dB stream for typical bases,
+  // where most ms-combinations have rank ~3 but the padded stride is rankmax.
+  t_ace_2i_lr d_dB_off;
+  int dB_total_max;
+  // whether the basis fits the stack buffers of the batched CPU kernels
+  bool use_batched_cpu = false;
+
+  void build_cpu_offset_tables();
+
   t_ace_3d3 f_ij;
 
   void deallocate_views_of_views();
diff --git a/src/KOKKOS/pair_pod_kokkos.cpp b/src/KOKKOS/pair_pod_kokkos.cpp
index ec207c18416..4fbb9edf4ee 100644
--- a/src/KOKKOS/pair_pod_kokkos.cpp
+++ b/src/KOKKOS/pair_pod_kokkos.cpp
@@ -305,7 +305,6 @@ void PairPODKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
     end = std::chrono::high_resolution_clock::now();
     comptime[3] += std::chrono::duration_cast<std::chrono::nanoseconds>(end-begin).count()/1e6;
 
-    //savedatafordebugging();
   }
 
   if (vflag_fdotr) pair_virial_fdotr_compute(this);
@@ -1775,66 +1774,6 @@ void PairPODKokkos<DeviceType>::tallystress(t_pod_1d l_fij, t_pod_1d l_rij, t_po
   }
 }
 
-template<class DeviceType>
-void PairPODKokkos<DeviceType>::savematrix2binfile(std::string filename, t_pod_1d d_A, int nrows, int ncols)
-{
-  auto A = Kokkos::create_mirror_view(d_A);
-  Kokkos::deep_copy(A, d_A);
-
-  SafeFilePtr fp = fopen(filename.c_str(), "wb");
-  double sz[2];
-  sz[0] = (double) nrows;
-  sz[1] = (double) ncols;
-  fwrite( reinterpret_cast<char*>( sz ), sizeof(double) * (2), 1, fp);
-  fwrite( reinterpret_cast<char*>( A.data() ), sizeof(double) * (nrows*ncols), 1, fp);
-}
-
-template<class DeviceType>
-void PairPODKokkos<DeviceType>::saveintmatrix2binfile(std::string filename, t_pod_1i d_A, int nrows, int ncols)
-{
-  auto A = Kokkos::create_mirror_view(d_A);
-  Kokkos::deep_copy(A, d_A);
-
-  SafeFilePtr fp = fopen(filename.c_str(), "wb");
-  int sz[2];
-  sz[0] = nrows;
-  sz[1] = ncols;
-  fwrite( reinterpret_cast<char*>( sz ), sizeof(int) * (2), 1, fp);
-  fwrite( reinterpret_cast<char*>( A.data() ), sizeof(int) * (nrows*ncols), 1, fp);
-}
-
-template<class DeviceType>
-void PairPODKokkos<DeviceType>::savedatafordebugging()
-{
-  saveintmatrix2binfile("podkktypeai.bin", typeai, ni, 1);
-  saveintmatrix2binfile("podkknumij.bin", numij, ni+1, 1);
-  saveintmatrix2binfile("podkkai.bin", ai, nij, 1);
-  saveintmatrix2binfile("podkkaj.bin", aj, nij, 1);
-  saveintmatrix2binfile("podkkti.bin", ti, nij, 1);
-  saveintmatrix2binfile("podkktj.bin", tj, nij, 1);
-  saveintmatrix2binfile("podkkidxi.bin", idxi, nij, 1);
-  savematrix2binfile("podkkrbf.bin", rbf, nrbfmax, nij);
-  savematrix2binfile("podkkrbfx.bin", rbfx, nrbfmax, nij);
-  savematrix2binfile("podkkrbfy.bin", rbfy, nrbfmax, nij);
-  savematrix2binfile("podkkrbfz.bin", rbfz, nrbfmax, nij);
-  int kmax = (K3 > ns) ? K3 : ns;
-  savematrix2binfile("podkkabf.bin", abf,   kmax, nij);
-  savematrix2binfile("podkkabfx.bin", abfx, kmax, nij);
-  savematrix2binfile("podkkabfy.bin", abfy, kmax, nij);
-  savematrix2binfile("podkkabfz.bin", abfz, kmax, nij);
-  savematrix2binfile("podkkbd.bin", bd, ni, Mdesc);
-  savematrix2binfile("podkkaccU.bin", sumU, nelements * K3 * nrbfmax, ni);
-  savematrix2binfile("podkkrij.bin", rij, 3, nij);
-  savematrix2binfile("podkkfij.bin", fij, 3, nij);
-  savematrix2binfile("podkkei.bin", ei, ni, 1);
-
-  error->all(FLERR, "Save data and stop the run for debugging");
-}
-
-/* ----------------------------------------------------------------------
-   memory usage of arrays
-------------------------------------------------------------------------- */
-
 template<class DeviceType>
 double PairPODKokkos<DeviceType>::memory_usage()
 {
diff --git a/src/KOKKOS/pair_pod_kokkos.h b/src/KOKKOS/pair_pod_kokkos.h
index 0bab627bc98..3e2c009d24d 100644
--- a/src/KOKKOS/pair_pod_kokkos.h
+++ b/src/KOKKOS/pair_pod_kokkos.h
@@ -216,9 +216,6 @@ class PairPODKokkos : public PairPOD {
   void tallyforce(t_pod_1d l_fij, t_pod_1i l_ai, t_pod_1i l_aj, int Nij);
   void tallystress(t_pod_1d l_fij, t_pod_1d l_rij, t_pod_1i l_ai, t_pod_1i l_aj, int Nij);
 
-  void savematrix2binfile(std::string filename, t_pod_1d d_A, int nrows, int ncols);
-  void saveintmatrix2binfile(std::string filename, t_pod_1i d_A, int nrows, int ncols);
-  void savedatafordebugging();
 };
 }    // namespace LAMMPS_NS
 
diff --git a/src/KOKKOS/pair_snap_kokkos.h b/src/KOKKOS/pair_snap_kokkos.h
index 8f46b70fb5b..2bee391d0cc 100644
--- a/src/KOKKOS/pair_snap_kokkos.h
+++ b/src/KOKKOS/pair_snap_kokkos.h
@@ -501,8 +501,8 @@ class PairSNAPKokkos : public PairSNAP {
   Kokkos::View<real_type*, DeviceType> d_sinnerelem;           // element inner cutoff midpoint
   Kokkos::View<real_type*, DeviceType> d_dinnerelem;           // element inner cutoff half-width
   Kokkos::View<T_INT*, DeviceType> d_map;                    // mapping from atom types to elements
-  Kokkos::View<T_INT*, DeviceType> d_ninside;                // ninside for all atoms in list
-  typename SNAKokkos<DeviceType, real_type, accum_type, vector_length>::t_sna_2d d_beta;                // betas for all atoms in list
+  Kokkos::View<T_INT*, DeviceType> d_ninside;                // ninside for the atoms in the current chunk
+  typename SNAKokkos<DeviceType, real_type, accum_type, vector_length>::t_sna_2d d_beta;                // betas for the atoms in the current chunk
 
   typedef Kokkos::DualView<double**, DeviceType> tdual_fparams;
   tdual_fparams k_cutsq;
diff --git a/src/KOKKOS/pair_snap_kokkos_impl.h b/src/KOKKOS/pair_snap_kokkos_impl.h
index 2deef5d66d9..4608311d1f0 100644
--- a/src/KOKKOS/pair_snap_kokkos_impl.h
+++ b/src/KOKKOS/pair_snap_kokkos_impl.h
@@ -168,16 +168,6 @@ void PairSNAPKokkos<DeviceType, real_type, accum_type, vector_length>::compute(i
   Kokkos::fence();
   batched_max_neighs = (max_neighs + ui_batch - 1) / ui_batch;
 
-  if (beta_max < inum) {
-    beta_max = inum;
-    // padded allocation, similar to within grow_rij
-    const int inum_div = (inum + (vector_length * padding_factor) - 1) / (vector_length * padding_factor);
-    const int inum_pad = inum_div * (vector_length * padding_factor);
-    MemKK::realloc_kokkos(d_beta,"PairSNAPKokkos:beta", inum_pad, ncoeff);
-    snaKK.d_beta = d_beta;
-    MemKK::realloc_kokkos(d_ninside,"PairSNAPKokkos:ninside", inum_pad);
-  }
-
   chunk_size = MIN(chunksize, inum); // "chunksize" variable is set by user
   // pad chunksize to be a multiple of vector_length * padding_factor
   chunk_size = (chunk_size + (vector_length * padding_factor) - 1) / (vector_length * padding_factor);
@@ -185,6 +175,15 @@ void PairSNAPKokkos<DeviceType, real_type, accum_type, vector_length>::compute(i
 
   chunk_offset = 0;
 
+  // beta and ninside are indexed with a chunk-relative atom index like the
+  // arrays grow_rij() allocates, so they are sized by the padded chunk size too
+  if (beta_max < chunk_size) {
+    beta_max = chunk_size;
+    MemKK::realloc_kokkos(d_beta,"PairSNAPKokkos:beta", chunk_size, ncoeff);
+    snaKK.d_beta = d_beta;
+    MemKK::realloc_kokkos(d_ninside,"PairSNAPKokkos:ninside", chunk_size);
+  }
+
   snaKK.grow_rij(chunk_size, max_neighs, padding_factor);
 
   EV_FLOAT ev;
diff --git a/src/KOKKOS/pair_sw_mod_kokkos.cpp b/src/KOKKOS/pair_sw_mod_kokkos.cpp
new file mode 100644
index 00000000000..2138ed7b002
--- /dev/null
+++ b/src/KOKKOS/pair_sw_mod_kokkos.cpp
@@ -0,0 +1,731 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Stan Moore (SNL)
+------------------------------------------------------------------------- */
+
+#include "pair_sw_mod_kokkos.h"
+
+#include "atom_kokkos.h"
+#include "tune_kokkos.h"
+#include "atom_masks.h"
+#include "comm.h"
+#include "error.h"
+#include "force.h"
+#include "kokkos.h"
+#include "math_const.h"
+#include "memory_kokkos.h"
+#include "neigh_list_kokkos.h"
+#include "neigh_request.h"
+#include "neighbor.h"
+#include "neighbor.h"
+#include "pair_kokkos.h"
+
+#include <cmath>
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairSWMODKokkos<DeviceType>::PairSWMODKokkos(LAMMPS *lmp) : PairSWMOD(lmp)
+{
+  respa_enable = 0;
+
+  kokkosable = 1;
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = X_MASK | F_MASK | TAG_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK;
+  datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK;
+
+  tuner = nullptr;
+}
+
+/* ----------------------------------------------------------------------
+   check if allocated, since class can be destructed when incomplete
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairSWMODKokkos<DeviceType>::~PairSWMODKokkos()
+{
+  if (!copymode) {
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    eatom = nullptr;
+    vatom = nullptr;
+
+    delete tuner;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairSWMODKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
+{
+  eflag = eflag_in;
+  vflag = vflag_in;
+
+  ev_init(eflag,vflag,0);
+
+  // reallocate per-atom arrays if necessary
+
+  if (eflag_atom) {
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+    d_eatom = k_eatom.view<DeviceType>();
+  }
+  if (vflag_atom) {
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,"pair:vatom");
+    d_vatom = k_vatom.view<DeviceType>();
+  }
+
+  atomKK->sync(execution_space,datamask_read);
+  if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
+  else atomKK->modified(execution_space,F_MASK);
+
+  x = atomKK->k_x.view<DeviceType>();
+  f = atomKK->k_f.view<DeviceType>();
+  tag = atomKK->k_tag.view<DeviceType>();
+  type = atomKK->k_type.view<DeviceType>();
+  nlocal = atom->nlocal;
+  newton_pair = force->newton_pair;
+  nall = atom->nlocal + atom->nghost;
+
+  const int inum = list->inum;
+  const int ignum = inum + list->gnum;
+  NeighListKokkos<DeviceType>* k_list = static_cast<NeighListKokkos<DeviceType>*>(list);
+  d_ilist = k_list->d_ilist;
+  d_numneigh = k_list->d_numneigh;
+  d_neighbors = k_list->d_neighbors;
+
+  need_dup = lmp->kokkos->need_dup<DeviceType>();
+  if (need_dup) {
+    dup_f     = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterDuplicated>(f);
+    dup_eatom = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterDuplicated>(d_eatom);
+    dup_vatom = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterDuplicated>(d_vatom);
+  } else {
+    ndup_f     = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterNonDuplicated>(f);
+    ndup_eatom = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterNonDuplicated>(d_eatom);
+    ndup_vatom = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterNonDuplicated>(d_vatom);
+  }
+
+  copymode = 1;
+
+  EV_FLOAT ev;
+  EV_FLOAT ev_all;
+
+  if (lmp->kokkos->autotuning && tuner) tuner->tuning_kernel_params();
+
+  int chunk_size = 0;
+  if (lmp->kokkos->threads_per_atom_set)
+    chunk_size = lmp->kokkos->threads_per_atom;
+
+  // build short neighbor list
+
+  int max_neighs = d_neighbors.extent(1);
+
+  if (((int) d_neighbors_short.extent(1) < max_neighs) ||
+      ((int) d_neighbors_short.extent(0) < ignum)) {
+    d_neighbors_short = typename AT::t_int_2d_dl("SW::neighbors_short",ignum*1.2,max_neighs);
+  }
+  if ((int)d_numneigh_short.extent(0) < ignum)
+    d_numneigh_short = typename AT::t_int_1d("SW::numneighs_short",ignum*1.2);
+
+  if (chunk_size)
+    Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType,TagPairSWMODComputeShortNeigh>(0,inum,Kokkos::ChunkSize(chunk_size)), *this);
+  else
+    Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType,TagPairSWMODComputeShortNeigh>(0,inum), *this);
+
+  // loop over neighbor list of my atoms
+
+  if (neighflag == HALF) {
+    if (evflag)
+      Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairSWMODCompute<HALF,1> >(0,inum),*this,ev);
+    else {
+      if (chunk_size)
+        Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairSWMODCompute<HALF,0> >(0,inum,Kokkos::ChunkSize(chunk_size)),*this);
+      else
+        Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairSWMODCompute<HALF,0> >(0,inum),*this);
+    }
+    ev_all += ev;
+  } else if (neighflag == HALFTHREAD) {
+    if (evflag)
+      Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairSWMODCompute<HALFTHREAD,1> >(0,inum),*this,ev);
+    else {
+      if (chunk_size)
+        Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairSWMODCompute<HALFTHREAD,0> >(0,inum,Kokkos::ChunkSize(chunk_size)),*this);
+      else
+        Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairSWMODCompute<HALFTHREAD,0> >(0,inum),*this);
+    }
+    ev_all += ev;
+  }
+
+  if (need_dup)
+    Kokkos::Experimental::contribute(f, dup_f);
+
+  if (eflag_global) eng_vdwl += static_cast<double>(ev_all.evdwl);
+  if (vflag_global) {
+    virial[0] += static_cast<double>(ev_all.v[0]);
+    virial[1] += static_cast<double>(ev_all.v[1]);
+    virial[2] += static_cast<double>(ev_all.v[2]);
+    virial[3] += static_cast<double>(ev_all.v[3]);
+    virial[4] += static_cast<double>(ev_all.v[4]);
+    virial[5] += static_cast<double>(ev_all.v[5]);
+  }
+
+  if (eflag_atom) {
+    if (need_dup)
+      Kokkos::Experimental::contribute(d_eatom, dup_eatom);
+    k_eatom.template modify<DeviceType>();
+    k_eatom.sync_host();
+  }
+
+  if (vflag_atom) {
+    if (need_dup)
+      Kokkos::Experimental::contribute(d_vatom, dup_vatom);
+    k_vatom.template modify<DeviceType>();
+    k_vatom.sync_host();
+  }
+
+  if (vflag_fdotr) pair_virial_fdotr_compute(this);
+
+  copymode = 0;
+
+  // free duplicated memory
+  if (need_dup) {
+    dup_f            = {};
+    dup_eatom        = {};
+    dup_vatom        = {};
+  }
+}
+
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void PairSWMODKokkos<DeviceType>::operator()(TagPairSWMODComputeShortNeigh, const int& ii) const {
+    const int i = d_ilist[ii];
+    const int itype = d_map[type[i]];
+    const KK_FLOAT xtmp = x(i,0);
+    const KK_FLOAT ytmp = x(i,1);
+    const KK_FLOAT ztmp = x(i,2);
+
+    const int jnum = d_numneigh[i];
+    int inside = 0;
+    for (int jj = 0; jj < jnum; jj++) {
+      int j = d_neighbors(i,jj);
+      j &= NEIGHMASK;
+      const int jtype = d_map[type[j]];
+
+      const KK_FLOAT delx = xtmp - x(j,0);
+      const KK_FLOAT dely = ytmp - x(j,1);
+      const KK_FLOAT delz = ztmp - x(j,2);
+      const KK_FLOAT rsq = delx*delx + dely*dely + delz*delz;
+
+      const int ijparam = d_elem3param(itype,jtype,jtype);
+      if (rsq < static_cast<KK_FLOAT>(d_params[ijparam].cutsq)) {
+        d_neighbors_short(ii,inside) = j;
+        inside++;
+      }
+    }
+    d_numneigh_short(ii) = inside;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+template<int NEIGHFLAG, int EVFLAG>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void PairSWMODKokkos<DeviceType>::operator()(TagPairSWMODCompute<NEIGHFLAG,EVFLAG>, const int &ii, EV_FLOAT& ev) const {
+
+  // The f array is duplicated for OpenMP, atomic for GPU, and neither for Serial
+
+  auto v_f = ScatterViewHelper<NeedDup_v<NEIGHFLAG,DeviceType>,decltype(dup_f),decltype(ndup_f)>::get(dup_f,ndup_f);
+  auto a_f = v_f.template access<AtomicDup_v<NEIGHFLAG,DeviceType>>();
+
+  KK_FLOAT delr1[3],delr2[3];
+  KK_ACC_FLOAT fj[3],fk[3];
+  KK_FLOAT evdwl = 0.0;
+  KK_FLOAT fpair = 0.0;
+
+  const int i = d_ilist[ii];
+  const tagint itag = tag[i];
+  const int itype = d_map[type[i]];
+  const KK_FLOAT xtmp = x(i,0);
+  const KK_FLOAT ytmp = x(i,1);
+  const KK_FLOAT ztmp = x(i,2);
+
+  // two-body interactions, skip half of them
+
+  const int jnum = d_numneigh_short[ii];
+
+  KK_ACC_FLOAT fxtmpi = 0.0;
+  KK_ACC_FLOAT fytmpi = 0.0;
+  KK_ACC_FLOAT fztmpi = 0.0;
+
+  for (int jj = 0; jj < jnum; jj++) {
+    int j = d_neighbors_short(ii,jj);
+    const tagint jtag = tag[j];
+
+    if (itag > jtag) {
+      if ((itag+jtag) % 2 == 0) continue;
+    } else if (itag < jtag) {
+      if ((itag+jtag) % 2 == 1) continue;
+    } else {
+      if (x(j,2) < ztmp) continue;
+      if (x(j,2) == ztmp && x(j,1) < ytmp) continue;
+      if (x(j,2) == ztmp && x(j,1) == ytmp && x(j,0) < xtmp) continue;
+    }
+
+    const int jtype = d_map[type[j]];
+
+    const KK_FLOAT delx = xtmp - x(j,0);
+    const KK_FLOAT dely = ytmp - x(j,1);
+    const KK_FLOAT delz = ztmp - x(j,2);
+    const KK_FLOAT rsq = delx*delx + dely*dely + delz*delz;
+
+    const int ijparam = d_elem3param(itype,jtype,jtype);
+
+    twobody(d_params[ijparam],rsq,fpair,eflag,evdwl);
+
+    fxtmpi += static_cast<KK_ACC_FLOAT>(delx*fpair);
+    fytmpi += static_cast<KK_ACC_FLOAT>(dely*fpair);
+    fztmpi += static_cast<KK_ACC_FLOAT>(delz*fpair);
+    a_f(j,0) -= static_cast<KK_ACC_FLOAT>(delx*fpair);
+    a_f(j,1) -= static_cast<KK_ACC_FLOAT>(dely*fpair);
+    a_f(j,2) -= static_cast<KK_ACC_FLOAT>(delz*fpair);
+
+    if (EVFLAG) {
+      if (eflag) ev.evdwl += static_cast<KK_ACC_FLOAT>(evdwl);
+      if (vflag_either || eflag_atom) this->template ev_tally<NEIGHFLAG>(ev,i,j,evdwl,fpair,delx,dely,delz);
+    }
+  }
+
+  const int jnumm1 = jnum - 1;
+
+  for (int jj = 0; jj < jnumm1; jj++) {
+    int j = d_neighbors_short(ii,jj);
+    const int jtype = d_map[type[j]];
+    const int ijparam = d_elem3param(itype,jtype,jtype);
+    delr1[0] = x(j,0) - xtmp;
+    delr1[1] = x(j,1) - ytmp;
+    delr1[2] = x(j,2) - ztmp;
+    const KK_FLOAT rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2];
+
+    KK_ACC_FLOAT fxtmpj = 0.0;
+    KK_ACC_FLOAT fytmpj = 0.0;
+    KK_ACC_FLOAT fztmpj = 0.0;
+
+    for (int kk = jj+1; kk < jnum; kk++) {
+      int k = d_neighbors_short(ii,kk);
+      const int ktype = d_map[type[k]];
+      const int ikparam = d_elem3param(itype,ktype,ktype);
+      const int ijkparam = d_elem3param(itype,jtype,ktype);
+
+      delr2[0] = x(k,0) - xtmp;
+      delr2[1] = x(k,1) - ytmp;
+      delr2[2] = x(k,2) - ztmp;
+      const KK_FLOAT rsq2 = delr2[0]*delr2[0] + delr2[1]*delr2[1] + delr2[2]*delr2[2];
+
+      threebody_kk(d_params[ijparam],d_params[ikparam],d_params[ijkparam],
+                rsq1,rsq2,delr1,delr2,fj,fk,eflag,evdwl);
+
+      fxtmpi -= fj[0] + fk[0];
+      fytmpi -= fj[1] + fk[1];
+      fztmpi -= fj[2] + fk[2];
+      fxtmpj += fj[0];
+      fytmpj += fj[1];
+      fztmpj += fj[2];
+      a_f(k,0) += fk[0];
+      a_f(k,1) += fk[1];
+      a_f(k,2) += fk[2];
+
+      if (EVFLAG) {
+        if (eflag) ev.evdwl += static_cast<KK_ACC_FLOAT>(evdwl);
+        if (vflag_either || eflag_atom) this->template ev_tally3<NEIGHFLAG>(ev,i,j,k,evdwl,0.0,fj,fk,delr1,delr2);
+      }
+    }
+
+    a_f(j,0) += fxtmpj;
+    a_f(j,1) += fytmpj;
+    a_f(j,2) += fztmpj;
+  }
+
+  a_f(i,0) += fxtmpi;
+  a_f(i,1) += fytmpi;
+  a_f(i,2) += fztmpi;
+}
+
+template<class DeviceType>
+template<int NEIGHFLAG, int EVFLAG>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void PairSWMODKokkos<DeviceType>::operator()(TagPairSWMODCompute<NEIGHFLAG,EVFLAG>, const int &ii) const {
+  EV_FLOAT ev;
+  this->template operator()<NEIGHFLAG,EVFLAG>(TagPairSWMODCompute<NEIGHFLAG,EVFLAG>(), ii, ev);
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more type pairs
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairSWMODKokkos<DeviceType>::coeff(int narg, char **arg)
+{
+  PairSWMOD::coeff(narg,arg);
+
+  // sync map
+
+  int n = atom->ntypes;
+
+  DAT::tdual_int_1d k_map = DAT::tdual_int_1d("pair:map",n+1);
+  HAT::t_int_1d h_map = k_map.view_host();
+
+  for (int i = 1; i <= n; i++)
+    h_map[i] = map[i];
+
+  k_map.modify_host();
+  k_map.template sync<DeviceType>();
+
+  d_map = k_map.template view<DeviceType>();
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairSWMODKokkos<DeviceType>::init_style()
+{
+  // there is no support for skipping threebody loops (yet)
+  bool tmp_threebody = skip_threebody_flag;
+  skip_threebody_flag = false;
+  PairSWMOD::init_style();
+  skip_threebody_flag = tmp_threebody;
+
+  // adjust neighbor list request for KOKKOS
+
+  neighflag = lmp->kokkos->neighflag;
+  auto request = neighbor->find_request(this);
+  request->set_kokkos_host(std::is_same_v<DeviceType,LMPHostType> &&
+                           !std::is_same_v<DeviceType,LMPDeviceType>);
+  request->set_kokkos_device(std::is_same_v<DeviceType,LMPDeviceType>);
+
+  if (neighflag == FULL)
+    error->all(FLERR,"Must use half neighbor list style with pair sw/mod/kk");
+
+  if (lmp->kokkos->autotuning > 0 && !tuner)
+    tuner = new TuneKokkos(lmp, TuneKokkos::PAIR, lmp->kokkos->autotuning,
+      2, "pair-sw");
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairSWMODKokkos<DeviceType>::setup_params()
+{
+  PairSWMOD::setup_params();
+
+  // sync elem3param and params
+
+  DAT::tdual_int_3d k_elem3param = DAT::tdual_int_3d("pair:elem3param",nelements,nelements,nelements);
+  HAT::t_int_3d h_elem3param = k_elem3param.view_host();
+
+  tdual_param_1d k_params = tdual_param_1d("pair:params",nparams);
+  t_host_param_1d h_params = k_params.view_host();
+
+  for (int i = 0; i < nelements; i++)
+    for (int j = 0; j < nelements; j++)
+      for (int k = 0; k < nelements; k++)
+        h_elem3param(i,j,k) = elem3param[i][j][k];
+
+  for (int m = 0; m < nparams; m++)
+    h_params[m] = params[m];
+
+  k_elem3param.modify_host();
+  k_elem3param.template sync<DeviceType>();
+  k_params.modify_host();
+  k_params.template sync<DeviceType>();
+
+  d_elem3param = k_elem3param.template view<DeviceType>();
+  d_params = k_params.template view<DeviceType>();
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void PairSWMODKokkos<DeviceType>::twobody(const Param& param, const KK_FLOAT& rsq, KK_FLOAT& fforce,
+                     const int& eflag, KK_FLOAT& eng) const
+{
+  KK_FLOAT r,rinvsq,rp,rq,rainv,rainvsq,expsrainv;
+
+  r = Kokkos::sqrt(rsq);
+  rinvsq = static_cast<KK_FLOAT>(1.0)/rsq;
+  rp = Kokkos::pow(r,static_cast<KK_FLOAT>(-param.powerp));
+  rq = Kokkos::pow(r,static_cast<KK_FLOAT>(-param.powerq));
+  rainv = static_cast<KK_FLOAT>(1.0) / (r - static_cast<KK_FLOAT>(param.cut));
+  rainvsq = rainv*rainv*r;
+  expsrainv = Kokkos::exp(static_cast<KK_FLOAT>(param.sigma) * rainv);
+  fforce = (static_cast<KK_FLOAT>(param.c1)*rp - static_cast<KK_FLOAT>(param.c2)*rq +
+            (static_cast<KK_FLOAT>(param.c3)*rp -static_cast<KK_FLOAT>(param.c4)*rq) * rainvsq) * expsrainv * rinvsq;
+  if (eflag) eng = (static_cast<KK_FLOAT>(param.c5)*rp - static_cast<KK_FLOAT>(param.c6)*rq) * expsrainv;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void PairSWMODKokkos<DeviceType>::threebody_kk(const Param& paramij, const Param& paramik, const Param& paramijk,
+                       const KK_FLOAT& rsq1, const KK_FLOAT& rsq2,
+                       KK_FLOAT *delr1, KK_FLOAT *delr2,
+                       KK_ACC_FLOAT *fj, KK_ACC_FLOAT *fk, const int& eflag, KK_FLOAT& eng) const
+{
+  KK_FLOAT r1,rinvsq1,rainv1,gsrainv1,gsrainvsq1,expgsrainv1;
+  KK_FLOAT r2,rinvsq2,rainv2,gsrainv2,gsrainvsq2,expgsrainv2;
+  KK_FLOAT rinv12,cs,delcs,delcssq,facexp,facrad,frad1,frad2;
+  KK_FLOAT facang,facang12,csfacang,csfac1,csfac2;
+
+  r1 = Kokkos::sqrt(rsq1);
+  rinvsq1 = static_cast<KK_FLOAT>(1.0)/rsq1;
+  rainv1 = static_cast<KK_FLOAT>(1.0)/(r1 - static_cast<KK_FLOAT>(paramij.cut));
+  gsrainv1 = static_cast<KK_FLOAT>(paramij.sigma_gamma) * rainv1;
+  gsrainvsq1 = gsrainv1*rainv1/r1;
+  expgsrainv1 = Kokkos::exp(gsrainv1);
+
+  r2 = Kokkos::sqrt(rsq2);
+  rinvsq2 = static_cast<KK_FLOAT>(1.0)/rsq2;
+  rainv2 = static_cast<KK_FLOAT>(1.0)/(r2 - static_cast<KK_FLOAT>(paramik.cut));
+  gsrainv2 = static_cast<KK_FLOAT>(paramik.sigma_gamma) * rainv2;
+  gsrainvsq2 = gsrainv2*rainv2/r2;
+  expgsrainv2 = Kokkos::exp(gsrainv2);
+
+  rinv12 = static_cast<KK_FLOAT>(1.0)/(r1*r2);
+  cs = (delr1[0]*delr2[0] + delr1[1]*delr2[1] + delr1[2]*delr2[2]) * rinv12;
+  delcs = cs - static_cast<KK_FLOAT>(paramijk.costheta);
+
+  // sw/mod tapers delcs to zero between delta1 and delta2
+
+  const KK_FLOAT absdelcs = delcs < static_cast<KK_FLOAT>(0.0) ? -delcs : delcs;
+  const KK_FLOAT d1 = static_cast<KK_FLOAT>(delta1);
+  const KK_FLOAT d2 = static_cast<KK_FLOAT>(delta2);
+  if (absdelcs >= d2) delcs = static_cast<KK_FLOAT>(0.0);
+  else if (absdelcs > d1)
+    delcs *= static_cast<KK_FLOAT>(0.5) + static_cast<KK_FLOAT>(0.5) *
+      Kokkos::cos(static_cast<KK_FLOAT>(MY_PI)*(absdelcs - d1)/(d2 - d1));
+
+  delcssq = delcs*delcs;
+
+  facexp = expgsrainv1*expgsrainv2;
+
+  // facrad = sqrt(paramij.lambda_epsilon*paramik.lambda_epsilon) *
+  //          facexp*delcssq;
+
+  facrad = static_cast<KK_FLOAT>(paramijk.lambda_epsilon) * facexp*delcssq;
+  frad1 = facrad*gsrainvsq1;
+  frad2 = facrad*gsrainvsq2;
+  facang = static_cast<KK_FLOAT>(paramijk.lambda_epsilon2) * facexp*delcs;
+  facang12 = rinv12*facang;
+  csfacang = cs*facang;
+  csfac1 = rinvsq1*csfacang;
+
+  fj[0] = static_cast<KK_ACC_FLOAT>(delr1[0]*(frad1+csfac1)-delr2[0]*facang12);
+  fj[1] = static_cast<KK_ACC_FLOAT>(delr1[1]*(frad1+csfac1)-delr2[1]*facang12);
+  fj[2] = static_cast<KK_ACC_FLOAT>(delr1[2]*(frad1+csfac1)-delr2[2]*facang12);
+
+  csfac2 = rinvsq2*csfacang;
+
+  fk[0] = static_cast<KK_ACC_FLOAT>(delr2[0]*(frad2+csfac2)-delr1[0]*facang12);
+  fk[1] = static_cast<KK_ACC_FLOAT>(delr2[1]*(frad2+csfac2)-delr1[1]*facang12);
+  fk[2] = static_cast<KK_ACC_FLOAT>(delr2[2]*(frad2+csfac2)-delr1[2]*facang12);
+
+  if (eflag) eng = facrad;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+template<int NEIGHFLAG>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void PairSWMODKokkos<DeviceType>::ev_tally(EV_FLOAT &ev, const int &i, const int &j,
+      const KK_FLOAT &epair, const KK_FLOAT &fpair, const KK_FLOAT &delx,
+                const KK_FLOAT &dely, const KK_FLOAT &delz) const
+{
+
+  // The eatom and vatom arrays are duplicated for OpenMP, atomic for GPU, and neither for Serial
+
+  auto v_eatom = ScatterViewHelper<NeedDup_v<NEIGHFLAG,DeviceType>,decltype(dup_eatom),decltype(ndup_eatom)>::get(dup_eatom,ndup_eatom);
+  auto a_eatom = v_eatom.template access<AtomicDup_v<NEIGHFLAG,DeviceType>>();
+
+  auto v_vatom = ScatterViewHelper<NeedDup_v<NEIGHFLAG,DeviceType>,decltype(dup_vatom),decltype(ndup_vatom)>::get(dup_vatom,ndup_vatom);
+  auto a_vatom = v_vatom.template access<AtomicDup_v<NEIGHFLAG,DeviceType>>();
+
+  if (eflag_atom) {
+    const KK_FLOAT epairhalf = static_cast<KK_FLOAT>(0.5) * epair;
+    a_eatom[i] += static_cast<KK_ACC_FLOAT>(epairhalf);
+    a_eatom[j] += static_cast<KK_ACC_FLOAT>(epairhalf);
+  }
+
+  if (vflag_either) {
+    const KK_FLOAT v0 = delx*delx*fpair;
+    const KK_FLOAT v1 = dely*dely*fpair;
+    const KK_FLOAT v2 = delz*delz*fpair;
+    const KK_FLOAT v3 = delx*dely*fpair;
+    const KK_FLOAT v4 = delx*delz*fpair;
+    const KK_FLOAT v5 = dely*delz*fpair;
+
+    if (vflag_global) {
+      ev.v[0] += static_cast<KK_ACC_FLOAT>(v0);
+      ev.v[1] += static_cast<KK_ACC_FLOAT>(v1);
+      ev.v[2] += static_cast<KK_ACC_FLOAT>(v2);
+      ev.v[3] += static_cast<KK_ACC_FLOAT>(v3);
+      ev.v[4] += static_cast<KK_ACC_FLOAT>(v4);
+      ev.v[5] += static_cast<KK_ACC_FLOAT>(v5);
+    }
+
+    if (vflag_atom) {
+      a_vatom(i,0) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.5)*v0);
+      a_vatom(i,1) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.5)*v1);
+      a_vatom(i,2) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.5)*v2);
+      a_vatom(i,3) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.5)*v3);
+      a_vatom(i,4) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.5)*v4);
+      a_vatom(i,5) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.5)*v5);
+
+      a_vatom(j,0) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.5)*v0);
+      a_vatom(j,1) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.5)*v1);
+      a_vatom(j,2) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.5)*v2);
+      a_vatom(j,3) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.5)*v3);
+      a_vatom(j,4) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.5)*v4);
+      a_vatom(j,5) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.5)*v5);
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   tally eng_vdwl and virial into global and per-atom accumulators
+   called by SW and hbond potentials, newton_pair is always on
+   virial = riFi + rjFj + rkFk = (rj-ri) Fj + (rk-ri) Fk = drji*fj + drki*fk
+ ------------------------------------------------------------------------- */
+
+template<class DeviceType>
+template<int NEIGHFLAG>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void PairSWMODKokkos<DeviceType>::ev_tally3(EV_FLOAT &ev, const int &i, const int &j, int &k,
+          const KK_FLOAT &evdwl, const KK_FLOAT &ecoul,
+                     KK_ACC_FLOAT *fj, KK_ACC_FLOAT *fk, KK_FLOAT *drji, KK_FLOAT *drki) const
+{
+  KK_FLOAT epairthird,v[6];
+
+  // The eatom and vatom arrays are duplicated for OpenMP, atomic for GPU, and neither for Serial
+
+  auto v_eatom = ScatterViewHelper<NeedDup_v<NEIGHFLAG,DeviceType>,decltype(dup_eatom),decltype(ndup_eatom)>::get(dup_eatom,ndup_eatom);
+  auto a_eatom = v_eatom.template access<AtomicDup_v<NEIGHFLAG,DeviceType>>();
+
+  auto v_vatom = ScatterViewHelper<NeedDup_v<NEIGHFLAG,DeviceType>,decltype(dup_vatom),decltype(ndup_vatom)>::get(dup_vatom,ndup_vatom);
+  auto a_vatom = v_vatom.template access<AtomicDup_v<NEIGHFLAG,DeviceType>>();
+
+  if (eflag_atom) {
+    epairthird = static_cast<KK_FLOAT>(THIRD) * (evdwl + ecoul);
+    a_eatom[i] += static_cast<KK_ACC_FLOAT>(epairthird);
+    a_eatom[j] += static_cast<KK_ACC_FLOAT>(epairthird);
+    a_eatom[k] += static_cast<KK_ACC_FLOAT>(epairthird);
+  }
+
+  if (vflag_either) {
+    v[0] = drji[0]*static_cast<KK_FLOAT>(fj[0]) + drki[0]*static_cast<KK_FLOAT>(fk[0]);
+    v[1] = drji[1]*static_cast<KK_FLOAT>(fj[1]) + drki[1]*static_cast<KK_FLOAT>(fk[1]);
+    v[2] = drji[2]*static_cast<KK_FLOAT>(fj[2]) + drki[2]*static_cast<KK_FLOAT>(fk[2]);
+    v[3] = drji[0]*static_cast<KK_FLOAT>(fj[1]) + drki[0]*static_cast<KK_FLOAT>(fk[1]);
+    v[4] = drji[0]*static_cast<KK_FLOAT>(fj[2]) + drki[0]*static_cast<KK_FLOAT>(fk[2]);
+    v[5] = drji[1]*static_cast<KK_FLOAT>(fj[2]) + drki[1]*static_cast<KK_FLOAT>(fk[2]);
+
+    if (vflag_global) {
+      ev.v[0] += static_cast<KK_ACC_FLOAT>(v[0]);
+      ev.v[1] += static_cast<KK_ACC_FLOAT>(v[1]);
+      ev.v[2] += static_cast<KK_ACC_FLOAT>(v[2]);
+      ev.v[3] += static_cast<KK_ACC_FLOAT>(v[3]);
+      ev.v[4] += static_cast<KK_ACC_FLOAT>(v[4]);
+      ev.v[5] += static_cast<KK_ACC_FLOAT>(v[5]);
+    }
+
+    if (vflag_atom) {
+      a_vatom(i,0) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(THIRD)*v[0]); a_vatom(i,1) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(THIRD)*v[1]);
+      a_vatom(i,2) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(THIRD)*v[2]); a_vatom(i,3) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(THIRD)*v[3]);
+      a_vatom(i,4) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(THIRD)*v[4]); a_vatom(i,5) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(THIRD)*v[5]);
+
+      a_vatom(j,0) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(THIRD)*v[0]); a_vatom(j,1) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(THIRD)*v[1]);
+      a_vatom(j,2) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(THIRD)*v[2]); a_vatom(j,3) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(THIRD)*v[3]);
+      a_vatom(j,4) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(THIRD)*v[4]); a_vatom(j,5) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(THIRD)*v[5]);
+
+      a_vatom(k,0) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(THIRD)*v[0]); a_vatom(k,1) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(THIRD)*v[1]);
+      a_vatom(k,2) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(THIRD)*v[2]); a_vatom(k,3) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(THIRD)*v[3]);
+      a_vatom(k,4) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(THIRD)*v[4]); a_vatom(k,5) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(THIRD)*v[5]);
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   tally eng_vdwl and virial into global and per-atom accumulators
+   called by SW and hbond potentials, newton_pair is always on
+   virial = riFi + rjFj + rkFk = (rj-ri) Fj + (rk-ri) Fk = drji*fj + drki*fk
+ ------------------------------------------------------------------------- */
+
+template<class DeviceType>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void PairSWMODKokkos<DeviceType>::ev_tally3_atom(EV_FLOAT & /*ev*/, const int &i,
+          const KK_FLOAT &evdwl, const KK_FLOAT &ecoul,
+                     KK_ACC_FLOAT *fj, KK_ACC_FLOAT *fk, KK_FLOAT *drji, KK_FLOAT *drki) const
+{
+  KK_FLOAT epairthird,v[6];
+
+  if (eflag_atom) {
+    epairthird = static_cast<KK_FLOAT>(THIRD) * (evdwl + ecoul);
+    d_eatom[i] += static_cast<KK_ACC_FLOAT>(epairthird);
+  }
+
+  if (vflag_either) {
+    v[0] = drji[0]*static_cast<KK_FLOAT>(fj[0]) + drki[0]*static_cast<KK_FLOAT>(fk[0]);
+    v[1] = drji[1]*static_cast<KK_FLOAT>(fj[1]) + drki[1]*static_cast<KK_FLOAT>(fk[1]);
+    v[2] = drji[2]*static_cast<KK_FLOAT>(fj[2]) + drki[2]*static_cast<KK_FLOAT>(fk[2]);
+    v[3] = drji[0]*static_cast<KK_FLOAT>(fj[1]) + drki[0]*static_cast<KK_FLOAT>(fk[1]);
+    v[4] = drji[0]*static_cast<KK_FLOAT>(fj[2]) + drki[0]*static_cast<KK_FLOAT>(fk[2]);
+    v[5] = drji[1]*static_cast<KK_FLOAT>(fj[2]) + drki[1]*static_cast<KK_FLOAT>(fk[2]);
+
+    if (vflag_atom) {
+      d_vatom(i,0) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(THIRD)*v[0]); d_vatom(i,1) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(THIRD)*v[1]);
+      d_vatom(i,2) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(THIRD)*v[2]); d_vatom(i,3) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(THIRD)*v[3]);
+      d_vatom(i,4) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(THIRD)*v[4]); d_vatom(i,5) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(THIRD)*v[5]);
+    }
+  }
+}
+
+namespace LAMMPS_NS {
+template class PairSWMODKokkos<LMPDeviceType>;
+#ifdef LMP_KOKKOS_GPU
+template class PairSWMODKokkos<LMPHostType>;
+#endif
+}
+
diff --git a/src/KOKKOS/pair_sw_mod_kokkos.h b/src/KOKKOS/pair_sw_mod_kokkos.h
new file mode 100644
index 00000000000..78d0863de8b
--- /dev/null
+++ b/src/KOKKOS/pair_sw_mod_kokkos.h
@@ -0,0 +1,160 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+// clang-format off
+PairStyle(sw/mod/kk,PairSWMODKokkos<LMPDeviceType>);
+PairStyle(sw/mod/kk/device,PairSWMODKokkos<LMPDeviceType>);
+PairStyle(sw/mod/kk/host,PairSWMODKokkos<LMPHostType>);
+// clang-format on
+#else
+
+// clang-format off
+#ifndef LMP_PAIR_SW_MOD_KOKKOS_H
+#define LMP_PAIR_SW_MOD_KOKKOS_H
+
+#include "pair_sw_mod.h"
+#include "pair_kokkos.h"
+
+template<int NEIGHFLAG, int EVFLAG>
+struct TagPairSWMODCompute{};
+
+struct TagPairSWMODComputeShortNeigh{};
+
+namespace LAMMPS_NS {
+
+template<class DeviceType>
+class PairSWMODKokkos : public PairSWMOD {
+ public:
+  enum {EnabledNeighFlags=HALF|HALFTHREAD};
+  enum {COUL_FLAG=0};
+  typedef DeviceType device_type;
+  typedef ArrayTypes<DeviceType> AT;
+  typedef EV_FLOAT value_type;
+
+  PairSWMODKokkos(class LAMMPS *);
+  ~PairSWMODKokkos() override;
+  void compute(int, int) override;
+  void coeff(int, char **) override;
+  void init_style() override;
+
+  class TuneKokkos* tuner;
+
+  template<int NEIGHFLAG, int EVFLAG>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagPairSWMODCompute<NEIGHFLAG,EVFLAG>, const int&, EV_FLOAT&) const;
+
+  template<int NEIGHFLAG, int EVFLAG>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagPairSWMODCompute<NEIGHFLAG,EVFLAG>, const int&) const;
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagPairSWMODComputeShortNeigh, const int&) const;
+
+  template<int NEIGHFLAG>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void ev_tally(EV_FLOAT &ev, const int &i, const int &j,
+      const KK_FLOAT &epair, const KK_FLOAT &fpair, const KK_FLOAT &delx,
+                  const KK_FLOAT &dely, const KK_FLOAT &delz) const;
+
+  template<int NEIGHFLAG>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void ev_tally3(EV_FLOAT &ev, const int &i, const int &j, int &k,
+            const KK_FLOAT &evdwl, const KK_FLOAT &ecoul,
+                       KK_ACC_FLOAT *fj, KK_ACC_FLOAT *fk, KK_FLOAT *drji, KK_FLOAT *drki) const;
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void ev_tally3_atom(EV_FLOAT &ev, const int &i,
+            const KK_FLOAT &evdwl, const KK_FLOAT &ecoul,
+                       KK_ACC_FLOAT *fj, KK_ACC_FLOAT *fk, KK_FLOAT *drji, KK_FLOAT *drki) const;
+
+ protected:
+  typename AT::t_int_3d_randomread d_elem3param;
+  typename AT::t_int_1d_randomread d_map;
+
+  typedef Kokkos::DualView<Param*,DeviceType> tdual_param_1d;
+  typedef typename tdual_param_1d::t_dev t_param_1d;
+  typedef typename tdual_param_1d::t_host t_host_param_1d;
+
+  t_param_1d d_params;
+
+  void setup_params() override;
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void twobody(const Param&, const KK_FLOAT&, KK_FLOAT&, const int&, KK_FLOAT&) const;
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void threebody_kk(const Param&, const Param&, const Param&, const KK_FLOAT&, const KK_FLOAT&, KK_FLOAT *, KK_FLOAT *,
+                    KK_ACC_FLOAT *, KK_ACC_FLOAT *, const int&, KK_FLOAT&) const;
+
+  typename AT::t_kkfloat_1d_3_lr_randomread x;
+  typename AT::t_kkacc_1d_3 f;
+  typename AT::t_tagint_1d tag;
+  typename AT::t_int_1d_randomread type;
+
+  DAT::ttransform_kkacc_1d k_eatom;
+  DAT::ttransform_kkacc_1d_6 k_vatom;
+  typename AT::t_kkacc_1d d_eatom;
+  typename AT::t_kkacc_1d_6 d_vatom;
+
+  int need_dup;
+
+  using KKDeviceType = typename KKDevice<DeviceType>::value;
+
+  template<typename DataType, typename Layout>
+  using DupScatterView = KKScatterView<DataType, Layout, KKDeviceType, KKScatterSum, KKScatterDuplicated>;
+
+  template<typename DataType, typename Layout>
+  using NonDupScatterView = KKScatterView<DataType, Layout, KKDeviceType, KKScatterSum, KKScatterNonDuplicated>;
+
+  DupScatterView<KK_ACC_FLOAT*[3], typename DAT::t_kkacc_1d_3::array_layout> dup_f;
+  DupScatterView<KK_ACC_FLOAT*, typename DAT::t_kkacc_1d::array_layout> dup_eatom;
+  DupScatterView<KK_ACC_FLOAT*[6], typename DAT::t_kkacc_1d_6::array_layout> dup_vatom;
+
+  NonDupScatterView<KK_ACC_FLOAT*[3], typename DAT::t_kkacc_1d_3::array_layout> ndup_f;
+  NonDupScatterView<KK_ACC_FLOAT*, typename DAT::t_kkacc_1d::array_layout> ndup_eatom;
+  NonDupScatterView<KK_ACC_FLOAT*[6], typename DAT::t_kkacc_1d_6::array_layout> ndup_vatom;
+
+  typename AT::t_int_1d_randomread d_type2frho;
+  typename AT::t_int_2d_dl_randomread d_type2rhor;
+  typename AT::t_int_2d_dl_randomread d_type2z2r;
+
+  typename AT::t_neighbors_2d d_neighbors;
+  typename AT::t_int_1d_randomread d_ilist;
+  typename AT::t_int_1d_randomread d_numneigh;
+  //NeighListKokkos<DeviceType> k_list;
+
+  int neighflag,newton_pair;
+  int nlocal,nall,eflag,vflag;
+
+  int inum;
+  typename AT::t_int_2d_dl d_neighbors_short;
+  typename AT::t_int_1d d_numneigh_short;
+
+
+  friend void pair_virial_fdotr_compute<PairSWMODKokkos>(PairSWMODKokkos*);
+};
+
+}
+
+#endif
+#endif
+
diff --git a/src/KOKKOS/pair_tersoff_mod_c_kokkos.cpp b/src/KOKKOS/pair_tersoff_mod_c_kokkos.cpp
new file mode 100644
index 00000000000..4317c6ee52d
--- /dev/null
+++ b/src/KOKKOS/pair_tersoff_mod_c_kokkos.cpp
@@ -0,0 +1,1081 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Ray Shan (SNL)
+------------------------------------------------------------------------- */
+
+#include "pair_tersoff_mod_c_kokkos.h"
+
+#include "atom_kokkos.h"
+#include "atom_masks.h"
+#include "comm.h"
+#include "error.h"
+#include "force.h"
+#include "kokkos.h"
+#include "math_const.h"
+#include "memory_kokkos.h"
+#include "neigh_list_kokkos.h"
+#include "neigh_request.h"
+#include "neighbor.h"
+#include "suffix.h"
+
+#include <cmath>
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+// A point of optimization with the pairwise force calculation is to hand-tune
+// the number of atoms per team, which cannot be done (yet?) with the standard
+// 1-d RangePolicy. A more intuitive way to do this is with team parallelism,
+// where you specify the team size, but this currently leads to a regression
+// on CUDA due to the way Kokkos handles cache carveout preferences. This is
+// being worked on in https://github.com/kokkos/kokkos/pull/4295 . Until that is
+// worked out/merged, the workaround is using a Rank 2 MDRangePolicy, where the
+// second dimension is trivially of length 1, because "team" == block sizes can
+// be explicitly set with MDRangePolicies. It has been confirmed that the performance
+// regression from using a TeamPolicy goes away after addressing the cache carveout.
+// This is a convenience flag to make it easy to toggle team parallelism later.
+#define LMP_KOKKOS_TERSOFF_MDRANGEPOLICY_WORKAROUND
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairTersoffMODCKokkos<DeviceType>::PairTersoffMODCKokkos(LAMMPS *lmp) : PairTersoffMODC(lmp)
+{
+  respa_enable = 0;
+  suffix_flag |= Suffix::KOKKOS;
+
+  kokkosable = 1;
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = X_MASK | F_MASK | TAG_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK;
+  datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairTersoffMODCKokkos<DeviceType>::~PairTersoffMODCKokkos()
+{
+  if (!copymode) {
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+  }
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more type pairs
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairTersoffMODCKokkos<DeviceType>::coeff(int narg, char **arg)
+{
+  PairTersoffMODC::coeff(narg,arg);
+
+  // sync map
+
+  int n = atom->ntypes;
+
+  DAT::tdual_int_1d k_map = DAT::tdual_int_1d("pair:map",n+1);
+  HAT::t_int_1d h_map = k_map.view_host();
+
+  for (int i = 1; i <= n; i++)
+    h_map[i] = map[i];
+
+  k_map.modify_host();
+  k_map.template sync<DeviceType>();
+
+  d_map = k_map.template view<DeviceType>();
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairTersoffMODCKokkos<DeviceType>::init_style()
+{
+  PairTersoffMODC::init_style();
+
+  // adjust neighbor list request for KOKKOS
+
+  neighflag = lmp->kokkos->neighflag;
+  auto request = neighbor->find_request(this);
+  request->set_kokkos_host(std::is_same_v<DeviceType,LMPHostType> &&
+                           !std::is_same_v<DeviceType,LMPDeviceType>);
+  request->set_kokkos_device(std::is_same_v<DeviceType,LMPDeviceType>);
+
+  if (neighflag == FULL)
+    error->all(FLERR,"Must use half neighbor list style with pair tersoff/kk");
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairTersoffMODCKokkos<DeviceType>::setup_params()
+{
+  PairTersoffMODC::setup_params();
+
+  // sync elem3param and params
+
+  DAT::tdual_int_3d k_elem3param = DAT::tdual_int_3d("pair:elem3param",nelements,nelements,nelements);
+  HAT::t_int_3d h_elem3param = k_elem3param.view_host();
+
+  tdual_param_1d k_params = tdual_param_1d("pair:params",nparams);
+  t_host_param_1d h_params = k_params.view_host();
+
+  for (int i = 0; i < nelements; i++)
+    for (int j = 0; j < nelements; j++)
+      for (int k = 0; k < nelements; k++)
+        h_elem3param(i,j,k) = elem3param[i][j][k];
+
+  for (int m = 0; m < nparams; m++)
+    h_params[m] = params[m];
+
+  k_elem3param.modify_host();
+  k_elem3param.template sync<DeviceType>();
+  k_params.modify_host();
+  k_params.template sync<DeviceType>();
+
+  d_elem3param = k_elem3param.template view<DeviceType>();
+  d_params = k_params.template view<DeviceType>();
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairTersoffMODCKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
+{
+  eflag = eflag_in;
+  vflag = vflag_in;
+
+  ev_init(eflag,vflag,0);
+
+  // reallocate per-atom arrays if necessary
+
+  if (eflag_atom) {
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+    d_eatom = k_eatom.view<DeviceType>();
+  }
+  if (vflag_either) {
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,"pair:vatom");
+    d_vatom = k_vatom.view<DeviceType>();
+  }
+
+  atomKK->sync(execution_space,datamask_read);
+  if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
+  else atomKK->modified(execution_space,F_MASK);
+
+  x = atomKK->k_x.view<DeviceType>();
+  f = atomKK->k_f.view<DeviceType>();
+  type = atomKK->k_type.view<DeviceType>();
+  tag = atomKK->k_tag.view<DeviceType>();
+  nlocal = atom->nlocal;
+  nall = atom->nlocal + atom->nghost;
+  newton_pair = force->newton_pair;
+
+  inum = list->inum;
+  const int ignum = inum + list->gnum;
+  NeighListKokkos<DeviceType>* k_list = static_cast<NeighListKokkos<DeviceType>*>(list);
+  d_numneigh = k_list->d_numneigh;
+  d_neighbors = k_list->d_neighbors;
+  d_ilist = k_list->d_ilist;
+
+  need_dup = lmp->kokkos->need_dup<DeviceType>();
+  if (need_dup) {
+    dup_f     = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterDuplicated>(f);
+    dup_eatom = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterDuplicated>(d_eatom);
+    dup_vatom = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterDuplicated>(d_vatom);
+  } else {
+    ndup_f     = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterNonDuplicated>(f);
+    ndup_eatom = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterNonDuplicated>(d_eatom);
+    ndup_vatom = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterNonDuplicated>(d_vatom);
+  }
+
+  copymode = 1;
+
+  EV_FLOAT ev;
+  EV_FLOAT ev_all;
+
+  // build short neighbor list
+
+  int max_neighs = d_neighbors.extent(1);
+
+  if (((int)d_neighbors_short.extent(1) < max_neighs) ||
+     ((int)d_neighbors_short.extent(0) < ignum)) {
+    d_neighbors_short = typename AT::t_int_2d_dl("Tersoff::neighbors_short",ignum*1.2,max_neighs);
+  }
+  if ((int)d_numneigh_short.extent(0) < ignum)
+    d_numneigh_short = typename AT::t_int_1d("Tersoff::numneighs_short",ignum*1.2);
+  Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType,TagPairTersoffMODCComputeShortNeigh>(0,inum), *this);
+
+  if (neighflag == HALF) {
+    if (evflag)
+      Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairTersoffMODCCompute<HALF,1> >(0,inum),*this,ev);
+    else
+      Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairTersoffMODCCompute<HALF,0> >(0,inum),*this);
+    ev_all += ev;
+  } else if (neighflag == HALFTHREAD) {
+    if (evflag)
+      Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairTersoffMODCCompute<HALFTHREAD,1> >(0,inum),*this,ev);
+    else {
+      if (execution_space == HostKK) {
+        Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairTersoffMODCCompute<HALFTHREAD,0> >(0,inum),*this);
+      } else {
+#ifdef LMP_KOKKOS_TERSOFF_MDRANGEPOLICY_WORKAROUND
+        Kokkos::parallel_for(Kokkos::MDRangePolicy<DeviceType, Kokkos::Rank<2>, Kokkos::LaunchBounds<block_size_compute_tersoff_force>,
+          TagPairTersoffMODCCompute<HALFTHREAD,0> >({0,0},{inum,1},{block_size_compute_tersoff_force,1}),*this);
+#else
+        int team_count = (inum + block_size_compute_tersoff_force - 1) / block_size_compute_tersoff_force;
+        Kokkos::TeamPolicy<DeviceType, Kokkos::LaunchBounds<block_size_compute_tersoff_force>,
+          TagPairTersoffMODCCompute<HALFTHREAD,0>> team_policy(team_count, block_size_compute_tersoff_force);
+        Kokkos::parallel_for(team_policy, *this);
+#endif
+      }
+    }
+    ev_all += ev;
+  }
+
+  if (need_dup)
+    Kokkos::Experimental::contribute(f, dup_f);
+
+  if (eflag_global) eng_vdwl += static_cast<double>(ev_all.evdwl);
+  if (vflag_global) {
+    virial[0] += static_cast<double>(ev_all.v[0]);
+    virial[1] += static_cast<double>(ev_all.v[1]);
+    virial[2] += static_cast<double>(ev_all.v[2]);
+    virial[3] += static_cast<double>(ev_all.v[3]);
+    virial[4] += static_cast<double>(ev_all.v[4]);
+    virial[5] += static_cast<double>(ev_all.v[5]);
+  }
+
+  if (eflag_atom) {
+    if (need_dup)
+      Kokkos::Experimental::contribute(d_eatom, dup_eatom);
+    k_eatom.template modify<DeviceType>();
+    k_eatom.sync_host();
+  }
+
+  if (vflag_either) {
+    if (need_dup)
+      Kokkos::Experimental::contribute(d_vatom, dup_vatom);
+    k_vatom.template modify<DeviceType>();
+    k_vatom.sync_host();
+  }
+
+  if (vflag_fdotr) pair_virial_fdotr_compute(this);
+
+  copymode = 0;
+
+  // free duplicated memory
+  if (need_dup) {
+    dup_f     = {};
+    dup_eatom = {};
+    dup_vatom = {};
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void PairTersoffMODCKokkos<DeviceType>::operator()(TagPairTersoffMODCComputeShortNeigh, const int& ii) const {
+    const int i = d_ilist[ii];
+    const KK_FLOAT xtmp = x(i,0);
+    const KK_FLOAT ytmp = x(i,1);
+    const KK_FLOAT ztmp = x(i,2);
+    const KK_FLOAT cutmax_kk = static_cast<KK_FLOAT>(cutmax);
+    const KK_FLOAT cutmax_sq = cutmax_kk*cutmax_kk;
+
+    const int jnum = d_numneigh[i];
+    int inside = 0;
+    for (int jj = 0; jj < jnum; jj++) {
+      int j = d_neighbors(i,jj);
+      j &= NEIGHMASK;
+
+      const KK_FLOAT delx = xtmp - x(j,0);
+      const KK_FLOAT dely = ytmp - x(j,1);
+      const KK_FLOAT delz = ztmp - x(j,2);
+      const KK_FLOAT rsq = delx*delx + dely*dely + delz*delz;
+
+      if (rsq < cutmax_sq) {
+        d_neighbors_short(ii,inside) = j;
+        inside++;
+      }
+    }
+    d_numneigh_short(ii) = inside;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+template<int NEIGHFLAG, int EVFLAG>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void PairTersoffMODCKokkos<DeviceType>::tersoff_mod_compute(const int &ii, EV_FLOAT& ev) const {
+
+  // The f array is duplicated for OpenMP, atomic for GPU, and neither for Serial
+
+  const auto v_f = ScatterViewHelper<NeedDup_v<NEIGHFLAG,DeviceType>,decltype(dup_f),decltype(ndup_f)>::get(dup_f,ndup_f);
+  const auto a_f = v_f.template access<AtomicDup_v<NEIGHFLAG,DeviceType>>();
+
+  const int i = d_ilist[ii];
+  if (i >= nlocal) return;
+  const KK_FLOAT xtmp = x(i,0);
+  const KK_FLOAT ytmp = x(i,1);
+  const KK_FLOAT ztmp = x(i,2);
+  const int itype = d_map(type(i));
+  const tagint itag = tag(i);
+
+  KK_ACC_FLOAT fi[3], fj[3], fk[3];
+
+  //const AtomNeighborsConst d_neighbors_i = k_list.get_neighbors_const(i);
+  const int jnum = d_numneigh_short[ii];
+
+  // repulsive
+
+  KK_ACC_FLOAT f_x = 0.0;
+  KK_ACC_FLOAT f_y = 0.0;
+  KK_ACC_FLOAT f_z = 0.0;
+
+  for (int jj = 0; jj < jnum; jj++) {
+    int j = d_neighbors_short(ii,jj);
+    const int jtype = d_map(type(j));
+    const tagint jtag = tag(j);
+
+    if (itag > jtag) {
+      if ((itag+jtag) % 2 == 0) continue;
+    } else if (itag < jtag) {
+      if ((itag+jtag) % 2 == 1) continue;
+    } else {
+      if (x(j,2)  < ztmp) continue;
+      if (x(j,2) == ztmp && x(j,1)  < ytmp) continue;
+      if (x(j,2) == ztmp && x(j,1) == ytmp && x(j,0) < xtmp) continue;
+    }
+
+    const KK_FLOAT delx = xtmp - x(j,0);
+    const KK_FLOAT dely = ytmp - x(j,1);
+    const KK_FLOAT delz = ztmp - x(j,2);
+    const KK_FLOAT rsq = delx*delx + dely*dely + delz*delz;
+    const int iparam_ij = d_elem3param(itype,jtype,jtype);
+    const KK_FLOAT cutsq = static_cast<KK_FLOAT>(d_params(iparam_ij).cutsq);
+
+    if (rsq >= cutsq) continue;
+
+    const KK_FLOAT r = Kokkos::sqrt(rsq);
+    const KK_FLOAT tmp_fce = ters_fc_k(d_params(iparam_ij),r);
+    const KK_FLOAT tmp_fcd = ters_dfc(d_params(iparam_ij),r);
+    const KK_FLOAT tmp_exp = Kokkos::exp(-static_cast<KK_FLOAT>(d_params(iparam_ij).lam1) * r);
+    // tersoff/mod/c adds the constant c0 to the repulsive term
+
+    const KK_FLOAT c0 = static_cast<KK_FLOAT>(d_params(iparam_ij).c0);
+    const KK_FLOAT frep = -static_cast<KK_FLOAT>(d_params(iparam_ij).biga) * tmp_exp *
+                          (tmp_fcd - tmp_fce*static_cast<KK_FLOAT>(d_params(iparam_ij).lam1)) / r -
+                          c0 * tmp_fcd / r;
+    const KK_FLOAT eng = tmp_fce * static_cast<KK_FLOAT>(d_params(iparam_ij).biga) * tmp_exp +
+                         c0 * tmp_fce;
+
+    f_x += static_cast<KK_ACC_FLOAT>(delx*frep);
+    f_y += static_cast<KK_ACC_FLOAT>(dely*frep);
+    f_z += static_cast<KK_ACC_FLOAT>(delz*frep);
+    a_f(j,0) -= static_cast<KK_ACC_FLOAT>(delx*frep);
+    a_f(j,1) -= static_cast<KK_ACC_FLOAT>(dely*frep);
+    a_f(j,2) -= static_cast<KK_ACC_FLOAT>(delz*frep);
+
+    if (EVFLAG) {
+      if (eflag) ev.evdwl += static_cast<KK_ACC_FLOAT>(eng);
+      if (vflag_either || eflag_atom) this->template ev_tally<NEIGHFLAG>(ev,i,j,eng,frep,delx,dely,delz);
+    }
+  }
+
+  // attractive: bond order
+
+  for (int jj = 0; jj < jnum; jj++) {
+    int j = d_neighbors_short(ii,jj);
+    const int jtype = d_map(type(j));
+
+    const KK_FLOAT delx1 = xtmp - x(j,0);
+    const KK_FLOAT dely1 = ytmp - x(j,1);
+    const KK_FLOAT delz1 = ztmp - x(j,2);
+    const KK_FLOAT rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1;
+    const int iparam_ij = d_elem3param(itype,jtype,jtype);
+    const KK_FLOAT cutsq1 = static_cast<KK_FLOAT>(d_params(iparam_ij).cutsq);
+
+    KK_FLOAT bo_ij = 0.0;
+    if (rsq1 > cutsq1) continue;
+    const KK_FLOAT rij = Kokkos::sqrt(rsq1);
+
+    for (int kk = 0; kk < jnum; kk++) {
+      if (jj == kk) continue;
+      int k = d_neighbors_short(ii,kk);
+      const int ktype = d_map(type(k));
+
+      const KK_FLOAT delx2 = xtmp - x(k,0);
+      const KK_FLOAT dely2 = ytmp - x(k,1);
+      const KK_FLOAT delz2 = ztmp - x(k,2);
+      const KK_FLOAT rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2;
+      const int iparam_ijk = d_elem3param(itype,jtype,ktype);
+      const KK_FLOAT cutsq2 = static_cast<KK_FLOAT>(d_params(iparam_ijk).cutsq);
+
+      if (rsq2 > cutsq2) continue;
+      const KK_FLOAT rik = Kokkos::sqrt(rsq2);
+      bo_ij += bondorder(d_params(iparam_ijk),rij,delx1,dely1,delz1,rik,delx2,dely2,delz2);
+    }
+
+    // attractive: pairwise potential and force
+
+    const KK_FLOAT fa = ters_fa_k(d_params(iparam_ij),rij);
+    const KK_FLOAT dfa = ters_dfa(d_params(iparam_ij),rij);
+    const KK_FLOAT bij = ters_bij_k(d_params(iparam_ij),bo_ij);
+    const KK_FLOAT fatt = -static_cast<KK_FLOAT>(0.5)*bij * dfa / rij;
+    const KK_FLOAT prefactor = static_cast<KK_FLOAT>(0.5)*fa * ters_dbij(d_params(iparam_ij),bo_ij);
+
+    f_x += static_cast<KK_ACC_FLOAT>(delx1*fatt);
+    f_y += static_cast<KK_ACC_FLOAT>(dely1*fatt);
+    f_z += static_cast<KK_ACC_FLOAT>(delz1*fatt);
+    KK_ACC_FLOAT fj_x = static_cast<KK_ACC_FLOAT>(-delx1*fatt);
+    KK_ACC_FLOAT fj_y = static_cast<KK_ACC_FLOAT>(-dely1*fatt);
+    KK_ACC_FLOAT fj_z = static_cast<KK_ACC_FLOAT>(-delz1*fatt);
+
+    if (EVFLAG) {
+      const KK_FLOAT eng = static_cast<KK_FLOAT>(0.5)*bij * fa;
+      if (eflag) ev.evdwl += static_cast<KK_ACC_FLOAT>(eng);
+      if (vflag_either || eflag_atom)
+        this->template ev_tally<NEIGHFLAG>(ev,i,j,eng,fatt,delx1,dely1,delz1);
+    }
+
+    // attractive: three-body force
+
+    for (int kk = 0; kk < jnum; kk++) {
+      if (jj == kk) continue;
+      int k = d_neighbors_short(ii,kk);
+      const int ktype = d_map(type(k));
+
+      const KK_FLOAT delx2 = xtmp - x(k,0);
+      const KK_FLOAT dely2 = ytmp - x(k,1);
+      const KK_FLOAT delz2 = ztmp - x(k,2);
+      const KK_FLOAT rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2;
+      const int iparam_ijk = d_elem3param(itype,jtype,ktype);
+      const KK_FLOAT cutsq2 = static_cast<KK_FLOAT>(d_params(iparam_ijk).cutsq);
+
+      if (rsq2 > cutsq2) continue;
+      const KK_FLOAT rik = Kokkos::sqrt(rsq2);
+      ters_dthb(d_params(iparam_ijk),prefactor,rij,delx1,dely1,delz1,
+                rik,delx2,dely2,delz2,fi,fj,fk);
+
+      f_x += fi[0];
+      f_y += fi[1];
+      f_z += fi[2];
+      fj_x += fj[0];
+      fj_y += fj[1];
+      fj_z += fj[2];
+      a_f(k,0) += fk[0];
+      a_f(k,1) += fk[1];
+      a_f(k,2) += fk[2];
+
+      if (vflag_either) {
+        KK_FLOAT delrij[3], delrik[3];
+        delrij[0] = -delx1; delrij[1] = -dely1; delrij[2] = -delz1;
+        delrik[0] = -delx2; delrik[1] = -dely2; delrik[2] = -delz2;
+        if (vflag_either) this->template v_tally3<NEIGHFLAG>(ev,i,j,k,fj,fk,delrij,delrik);
+      }
+    }
+
+    a_f(j,0) += fj_x;
+    a_f(j,1) += fj_y;
+    a_f(j,2) += fj_z;
+  }
+  a_f(i,0) += f_x;
+  a_f(i,1) += f_y;
+  a_f(i,2) += f_z;
+}
+
+template<class DeviceType>
+template<int NEIGHFLAG, int EVFLAG>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void PairTersoffMODCKokkos<DeviceType>::operator()(TagPairTersoffMODCCompute<NEIGHFLAG,EVFLAG>, const int &ii, EV_FLOAT& ev) const {
+  this->template tersoff_mod_compute<NEIGHFLAG, EVFLAG>(ii, ev);
+}
+
+template<class DeviceType>
+template<int NEIGHFLAG, int EVFLAG>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void PairTersoffMODCKokkos<DeviceType>::operator()(TagPairTersoffMODCCompute<NEIGHFLAG,EVFLAG>, const int &ii) const {
+  EV_FLOAT ev;
+  this->template tersoff_mod_compute<NEIGHFLAG, EVFLAG>(ii, ev);
+}
+
+template<class DeviceType>
+template<int NEIGHFLAG, int EVFLAG>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void PairTersoffMODCKokkos<DeviceType>::operator()(TagPairTersoffMODCCompute<NEIGHFLAG,EVFLAG>, const int &ii, const int&, EV_FLOAT& ev) const {
+  this->template tersoff_mod_compute<NEIGHFLAG, EVFLAG>(ii, ev);
+}
+
+template<class DeviceType>
+template<int NEIGHFLAG, int EVFLAG>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void PairTersoffMODCKokkos<DeviceType>::operator()(TagPairTersoffMODCCompute<NEIGHFLAG,EVFLAG>, const int &ii, const int&) const {
+  EV_FLOAT ev;
+  this->template tersoff_mod_compute<NEIGHFLAG, EVFLAG>(ii, ev);
+}
+
+// TeamPolicy versions
+template<class DeviceType>
+template<int NEIGHFLAG, int EVFLAG>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void PairTersoffMODCKokkos<DeviceType>::operator()(TagPairTersoffMODCCompute<NEIGHFLAG,EVFLAG>, const typename Kokkos::TeamPolicy<DeviceType, TagPairTersoffMODCCompute<NEIGHFLAG,EVFLAG> >::member_type &team, EV_FLOAT& ev) const {
+
+  const int ii = team.league_rank() * block_size_compute_tersoff_energy + team.team_rank();
+
+  if (ii < inum)
+    this->template tersoff_mod_compute<NEIGHFLAG, EVFLAG>(ii, ev);
+}
+
+template<class DeviceType>
+template<int NEIGHFLAG, int EVFLAG>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void PairTersoffMODCKokkos<DeviceType>::operator()(TagPairTersoffMODCCompute<NEIGHFLAG,EVFLAG>, const typename Kokkos::TeamPolicy<DeviceType, TagPairTersoffMODCCompute<NEIGHFLAG,EVFLAG> >::member_type &team) const {
+
+  const int ii = team.league_rank() * block_size_compute_tersoff_force + team.team_rank();
+
+  if (ii < inum) {
+    EV_FLOAT ev;
+    this->template tersoff_mod_compute<NEIGHFLAG, EVFLAG>(ii, ev);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+KK_FLOAT PairTersoffMODCKokkos<DeviceType>::ters_fc_k(const Param& param, const KK_FLOAT &r) const
+{
+  const KK_FLOAT ters_R = static_cast<KK_FLOAT>(param.bigr);
+  const KK_FLOAT ters_D = static_cast<KK_FLOAT>(param.bigd);
+
+  if (r < ters_R-ters_D) return 1.0;
+  if (r > ters_R+ters_D) return 0.0;
+  return static_cast<KK_FLOAT>(0.5)*(static_cast<KK_FLOAT>(1.0) - static_cast<KK_FLOAT>(1.125)*Kokkos::sin(static_cast<KK_FLOAT>(MY_PI2)*(r - ters_R)/ters_D) -
+              static_cast<KK_FLOAT>(0.125)*Kokkos::sin(static_cast<KK_FLOAT>(3.0)*static_cast<KK_FLOAT>(MY_PI2)*(r - ters_R)/ters_D));
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+KK_FLOAT PairTersoffMODCKokkos<DeviceType>::ters_dfc(const Param& param, const KK_FLOAT &r) const
+{
+  const KK_FLOAT ters_R = static_cast<KK_FLOAT>(param.bigr);
+  const KK_FLOAT ters_D = static_cast<KK_FLOAT>(param.bigd);
+
+  if (r < ters_R-ters_D) return 0.0;
+  if (r > ters_R+ters_D) return 0.0;
+  return -(static_cast<KK_FLOAT>(0.375)*static_cast<KK_FLOAT>(MY_PI4)/ters_D) * (static_cast<KK_FLOAT>(3.0)*Kokkos::cos(static_cast<KK_FLOAT>(MY_PI2)*(r - ters_R)/ters_D) +
+                                   Kokkos::cos(static_cast<KK_FLOAT>(3.0)*static_cast<KK_FLOAT>(MY_PI2)*(r - ters_R)/ters_D));
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+KK_FLOAT PairTersoffMODCKokkos<DeviceType>::bondorder(const Param& param,
+        const KK_FLOAT &rij, const KK_FLOAT &dx1, const KK_FLOAT &dy1, const KK_FLOAT &dz1,
+        const KK_FLOAT &rik, const KK_FLOAT &dx2, const KK_FLOAT &dy2, const KK_FLOAT &dz2) const
+{
+  KK_FLOAT arg, ex_delr;
+
+  const KK_FLOAT costheta = (dx1*dx2 + dy1*dy2 + dz1*dz2)/(rij*rik);
+
+  const KK_FLOAT paramtmp = static_cast<KK_FLOAT>(param.lam3) * (rij-rik);
+  if (int(param.powerm) == 3) arg = paramtmp*paramtmp*paramtmp;//pow(param.lam3 * (rij-rik),3.0);
+  else arg = paramtmp;
+
+  if (arg > static_cast<KK_FLOAT>(69.0776)) ex_delr = static_cast<KK_FLOAT>(1.e30);
+  else if (arg < static_cast<KK_FLOAT>(-69.0776)) ex_delr = 0.0;
+  else ex_delr = Kokkos::exp(arg);
+
+  return ters_fc_k(param,rik) * ters_gijk(param,costheta) * ex_delr;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+KK_FLOAT PairTersoffMODCKokkos<DeviceType>::
+        ters_gijk(const Param& param, const KK_FLOAT &cos) const
+{
+  const KK_FLOAT ters_c1 = static_cast<KK_FLOAT>(param.c1);
+  const KK_FLOAT ters_c2 = static_cast<KK_FLOAT>(param.c2);
+  const KK_FLOAT ters_c3 = static_cast<KK_FLOAT>(param.c3);
+  const KK_FLOAT ters_c4 = static_cast<KK_FLOAT>(param.c4);
+  const KK_FLOAT ters_c5 = static_cast<KK_FLOAT>(param.c5);
+  const KK_FLOAT tmp_h = (static_cast<KK_FLOAT>(param.h) - cos)*(static_cast<KK_FLOAT>(param.h) - cos);
+
+  return ters_c1 + (ters_c2*tmp_h/(ters_c3 + tmp_h)) *
+      (static_cast<KK_FLOAT>(1.0) + ters_c4*Kokkos::exp(-ters_c5*tmp_h));
+
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+KK_FLOAT PairTersoffMODCKokkos<DeviceType>::
+        ters_dgijk(const Param& param, const KK_FLOAT &cos) const
+{
+  const KK_FLOAT ters_c2 = static_cast<KK_FLOAT>(param.c2);
+  const KK_FLOAT ters_c3 = static_cast<KK_FLOAT>(param.c3);
+  const KK_FLOAT ters_c4 = static_cast<KK_FLOAT>(param.c4);
+  const KK_FLOAT ters_c5 = static_cast<KK_FLOAT>(param.c5);
+  const KK_FLOAT tmp_h = (static_cast<KK_FLOAT>(param.h) - cos)*(static_cast<KK_FLOAT>(param.h) - cos);
+  const KK_FLOAT g1 = (static_cast<KK_FLOAT>(param.h) - cos)/(ters_c3 + tmp_h);
+  const KK_FLOAT g2 = Kokkos::exp(-ters_c5*tmp_h);
+
+  return -static_cast<KK_FLOAT>(2.0)*ters_c2*g1*((1 + ters_c4*g2)*(1 + g1*(cos - static_cast<KK_FLOAT>(param.h))) -
+                            tmp_h*ters_c4*ters_c5*g2);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+KK_FLOAT PairTersoffMODCKokkos<DeviceType>::ters_fa_k(const Param& param, const KK_FLOAT &r) const
+{
+  if (r > static_cast<KK_FLOAT>(param.bigr) + static_cast<KK_FLOAT>(param.bigd)) return 0.0;
+  return -static_cast<KK_FLOAT>(param.bigb) * Kokkos::exp(-static_cast<KK_FLOAT>(param.lam2) * r)
+          * ters_fc_k(param,r);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+KK_FLOAT PairTersoffMODCKokkos<DeviceType>::ters_dfa(const Param& param, const KK_FLOAT &r) const
+{
+  if (r > static_cast<KK_FLOAT>(param.bigr) + static_cast<KK_FLOAT>(param.bigd)) return 0.0;
+  return static_cast<KK_FLOAT>(param.bigb) * Kokkos::exp(-static_cast<KK_FLOAT>(param.lam2) * r) *
+    (static_cast<KK_FLOAT>(param.lam2) * ters_fc_k(param,r) - ters_dfc(param,r));
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+KK_FLOAT PairTersoffMODCKokkos<DeviceType>::ters_bij_k(const Param& param, const KK_FLOAT &bo) const
+{
+  const KK_FLOAT tmp = static_cast<KK_FLOAT>(param.beta) * bo;
+  const KK_FLOAT powern_kk = static_cast<KK_FLOAT>(param.powern);
+  const KK_FLOAT powern_del_kk = static_cast<KK_FLOAT>(param.powern_del);
+  if (tmp > static_cast<KK_FLOAT>(param.ca1))
+    return Kokkos::pow(tmp, -powern_kk/(static_cast<KK_FLOAT>(2.0)*powern_del_kk));
+  if (tmp < static_cast<KK_FLOAT>(param.ca4))
+    return 1.0;
+  return Kokkos::pow(static_cast<KK_FLOAT>(1.0) + Kokkos::pow(tmp,powern_kk), -static_cast<KK_FLOAT>(1.0)/(static_cast<KK_FLOAT>(2.0)*powern_del_kk));
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+KK_FLOAT PairTersoffMODCKokkos<DeviceType>::ters_dbij(const Param& param, const KK_FLOAT &bo) const
+{
+  const KK_FLOAT tmp = static_cast<KK_FLOAT>(param.beta) * bo;
+  const KK_FLOAT powern_kk = static_cast<KK_FLOAT>(param.powern);
+  const KK_FLOAT powern_del_kk = static_cast<KK_FLOAT>(param.powern_del);
+  if (tmp > static_cast<KK_FLOAT>(param.ca1))
+    return -static_cast<KK_FLOAT>(0.5)*(powern_kk/powern_del_kk)*
+          Kokkos::pow(tmp,-static_cast<KK_FLOAT>(0.5)*(powern_kk/powern_del_kk)) / bo;
+  if (tmp < static_cast<KK_FLOAT>(param.ca4))
+    return 0.0;
+
+  const KK_FLOAT tmp_n = Kokkos::pow(tmp,powern_kk);
+  return -static_cast<KK_FLOAT>(0.5) *(powern_kk/powern_del_kk)*
+          Kokkos::pow(static_cast<KK_FLOAT>(1.0)+tmp_n, -static_cast<KK_FLOAT>(1.0)-(static_cast<KK_FLOAT>(1.0)/(static_cast<KK_FLOAT>(2.0)*powern_del_kk)))*tmp_n / bo;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void PairTersoffMODCKokkos<DeviceType>::ters_dthb(
+        const Param& param, const KK_FLOAT &prefactor,
+        const KK_FLOAT &rij, const KK_FLOAT &dx1, const KK_FLOAT &dy1, const KK_FLOAT &dz1,
+        const KK_FLOAT &rik, const KK_FLOAT &dx2, const KK_FLOAT &dy2, const KK_FLOAT &dz2,
+        KK_ACC_FLOAT *fi, KK_ACC_FLOAT *fj, KK_ACC_FLOAT *fk) const
+{
+  // from PairTersoffMODC::attractive
+  KK_FLOAT rij_hat[3],rik_hat[3];
+  KK_FLOAT rijinv,rikinv;
+  KK_FLOAT delrij[3], delrik[3];
+
+  delrij[0] = dx1; delrij[1] = dy1; delrij[2] = dz1;
+  delrik[0] = dx2; delrik[1] = dy2; delrik[2] = dz2;
+
+  //rij = sqrt(rsq1);
+  rijinv = static_cast<KK_FLOAT>(1.0)/rij;
+  vec3_scale(rijinv,delrij,rij_hat);
+
+  //rik = sqrt(rsq2);
+  rikinv = static_cast<KK_FLOAT>(1.0)/rik;
+  vec3_scale(rikinv,delrik,rik_hat);
+
+  // from PairTersoffMODC::ters_zetaterm_d
+  KK_FLOAT gijk,dgijk,ex_delr,dex_delr,fc,dfc,cos,tmp;
+  KK_FLOAT dcosfi[3],dcosfj[3],dcosfk[3];
+
+  fc = ters_fc_k(param,rik);
+  dfc = ters_dfc(param,rik);
+
+  const KK_FLOAT paramtmp = static_cast<KK_FLOAT>(param.lam3) * (rij-rik);
+  if (int(param.powerm) == 3) tmp = paramtmp*paramtmp*paramtmp;//pow(param.lam3 * (rij-rik),3.0);
+  else tmp = paramtmp;
+
+  if (tmp > static_cast<KK_FLOAT>(69.0776)) ex_delr = static_cast<KK_FLOAT>(1.e30);
+  else if (tmp < static_cast<KK_FLOAT>(-69.0776)) ex_delr = 0.0;
+  else ex_delr = Kokkos::exp(tmp);
+
+  if (int(param.powerm) == 3)
+    dex_delr = static_cast<KK_FLOAT>(3.0)*paramtmp*paramtmp*static_cast<KK_FLOAT>(param.lam3)*ex_delr;//pow(rij-rik,2.0)*ex_delr;
+  else dex_delr = static_cast<KK_FLOAT>(param.lam3) * ex_delr;
+
+  cos = vec3_dot(rij_hat,rik_hat);
+  gijk = ters_gijk(param,cos);
+  dgijk = ters_dgijk(param,cos);
+
+  // from PairTersoffMODC::costheta_d
+  vec3_scaleadd(-cos,rij_hat,rik_hat,dcosfj);
+  vec3_scale(rijinv,dcosfj,dcosfj);
+  vec3_scaleadd(-cos,rik_hat,rij_hat,dcosfk);
+  vec3_scale(rikinv,dcosfk,dcosfk);
+  vec3_add(dcosfj,dcosfk,dcosfi);
+  vec3_scale(-1.0,dcosfi,dcosfi);
+
+  vec3_scale(-dfc*gijk*ex_delr,rik_hat,fi);
+  vec3_scaleadd(fc*dgijk*ex_delr,dcosfi,fi,fi);
+  vec3_scaleadd(fc*gijk*dex_delr,rik_hat,fi,fi);
+  vec3_scaleadd(-fc*gijk*dex_delr,rij_hat,fi,fi);
+  vec3_scale(prefactor,fi,fi);
+
+  vec3_scale(fc*dgijk*ex_delr,dcosfj,fj);
+  vec3_scaleadd(fc*gijk*dex_delr,rij_hat,fj,fj);
+  vec3_scale(prefactor,fj,fj);
+
+  vec3_scale(dfc*gijk*ex_delr,rik_hat,fk);
+  vec3_scaleadd(fc*dgijk*ex_delr,dcosfk,fk,fk);
+  vec3_scaleadd(-fc*gijk*dex_delr,rik_hat,fk,fk);
+  vec3_scale(prefactor,fk,fk);
+
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void PairTersoffMODCKokkos<DeviceType>::ters_dthbj(
+        const Param& param, const KK_FLOAT &prefactor,
+        const KK_FLOAT &rij, const KK_FLOAT &dx1, const KK_FLOAT &dy1, const KK_FLOAT &dz1,
+        const KK_FLOAT &rik, const KK_FLOAT &dx2, const KK_FLOAT &dy2, const KK_FLOAT &dz2,
+        KK_ACC_FLOAT *fj, KK_ACC_FLOAT *fk) const
+{
+  KK_FLOAT rij_hat[3],rik_hat[3];
+  KK_FLOAT rijinv,rikinv;
+  KK_FLOAT delrij[3], delrik[3];
+
+  delrij[0] = dx1; delrij[1] = dy1; delrij[2] = dz1;
+  delrik[0] = dx2; delrik[1] = dy2; delrik[2] = dz2;
+
+  rijinv = static_cast<KK_FLOAT>(1.0)/rij;
+  vec3_scale(rijinv,delrij,rij_hat);
+
+  rikinv = static_cast<KK_FLOAT>(1.0)/rik;
+  vec3_scale(rikinv,delrik,rik_hat);
+
+  KK_FLOAT gijk,dgijk,ex_delr,dex_delr,fc,dfc,cos,tmp;
+  KK_FLOAT dcosfi[3],dcosfj[3],dcosfk[3];
+
+  fc = ters_fc_k(param,rik);
+  dfc = ters_dfc(param,rik);
+  const KK_FLOAT paramtmp = static_cast<KK_FLOAT>(param.lam3) * (rij-rik);
+  if (int(param.powerm) == 3) tmp = paramtmp*paramtmp*paramtmp;//pow(param.lam3 * (rij-rik),3.0);
+  else tmp = paramtmp;
+
+  if (tmp > static_cast<KK_FLOAT>(69.0776)) ex_delr = static_cast<KK_FLOAT>(1.e30);
+  else if (tmp < static_cast<KK_FLOAT>(-69.0776)) ex_delr = 0.0;
+  else ex_delr = Kokkos::exp(tmp);
+
+  if (int(param.powerm) == 3)
+    dex_delr = static_cast<KK_FLOAT>(3.0)*paramtmp*paramtmp*static_cast<KK_FLOAT>(param.lam3)*ex_delr;//pow(param.lam3,3.0) * pow(rij-rik,2.0)*ex_delr;
+  else dex_delr = static_cast<KK_FLOAT>(param.lam3) * ex_delr;
+
+  cos = vec3_dot(rij_hat,rik_hat);
+  gijk = ters_gijk(param,cos);
+  dgijk = ters_dgijk(param,cos);
+
+  vec3_scaleadd(-cos,rij_hat,rik_hat,dcosfj);
+  vec3_scale(rijinv,dcosfj,dcosfj);
+  vec3_scaleadd(-cos,rik_hat,rij_hat,dcosfk);
+  vec3_scale(rikinv,dcosfk,dcosfk);
+  vec3_add(dcosfj,dcosfk,dcosfi);
+  vec3_scale(-1.0,dcosfi,dcosfi);
+
+  vec3_scale(fc*dgijk*ex_delr,dcosfj,fj);
+  vec3_scaleadd(fc*gijk*dex_delr,rij_hat,fj,fj);
+  vec3_scale(prefactor,fj,fj);
+
+  vec3_scale(dfc*gijk*ex_delr,rik_hat,fk);
+  vec3_scaleadd(fc*dgijk*ex_delr,dcosfk,fk,fk);
+  vec3_scaleadd(-fc*gijk*dex_delr,rik_hat,fk,fk);
+  vec3_scale(prefactor,fk,fk);
+
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void PairTersoffMODCKokkos<DeviceType>::ters_dthbk(
+        const Param& param, const KK_FLOAT &prefactor,
+        const KK_FLOAT &rij, const KK_FLOAT &dx1, const KK_FLOAT &dy1, const KK_FLOAT &dz1,
+        const KK_FLOAT &rik, const KK_FLOAT &dx2, const KK_FLOAT &dy2, const KK_FLOAT &dz2,
+        KK_ACC_FLOAT *fk) const
+{
+  KK_FLOAT rij_hat[3],rik_hat[3];
+  KK_FLOAT rijinv,rikinv;
+  KK_FLOAT delrij[3], delrik[3];
+
+  delrij[0] = dx1; delrij[1] = dy1; delrij[2] = dz1;
+  delrik[0] = dx2; delrik[1] = dy2; delrik[2] = dz2;
+
+  rijinv = static_cast<KK_FLOAT>(1.0)/rij;
+  vec3_scale(rijinv,delrij,rij_hat);
+
+  rikinv = static_cast<KK_FLOAT>(1.0)/rik;
+  vec3_scale(rikinv,delrik,rik_hat);
+
+  KK_FLOAT gijk,dgijk,ex_delr,dex_delr,fc,dfc,cos,tmp;
+  KK_FLOAT dcosfi[3],dcosfj[3],dcosfk[3];
+
+  fc = ters_fc_k(param,rik);
+  dfc = ters_dfc(param,rik);
+  const KK_FLOAT paramtmp = static_cast<KK_FLOAT>(param.lam3) * (rij-rik);
+  if (int(param.powerm) == 3) tmp = paramtmp*paramtmp*paramtmp;//pow(param.lam3 * (rij-rik),3.0);
+  else tmp = paramtmp;
+
+  if (tmp > static_cast<KK_FLOAT>(69.0776)) ex_delr = static_cast<KK_FLOAT>(1.e30);
+  else if (tmp < static_cast<KK_FLOAT>(-69.0776)) ex_delr = 0.0;
+  else ex_delr = Kokkos::exp(tmp);
+
+  if (int(param.powerm) == 3)
+    dex_delr = static_cast<KK_FLOAT>(3.0)*paramtmp*paramtmp*static_cast<KK_FLOAT>(param.lam3)*ex_delr;//pow(param.lam3,3.0) * pow(rij-rik,2.0)*ex_delr;
+  else dex_delr = static_cast<KK_FLOAT>(param.lam3) * ex_delr;
+
+  cos = vec3_dot(rij_hat,rik_hat);
+  gijk = ters_gijk(param,cos);
+  dgijk = ters_dgijk(param,cos);
+
+  vec3_scaleadd(-cos,rij_hat,rik_hat,dcosfj);
+  vec3_scale(rijinv,dcosfj,dcosfj);
+  vec3_scaleadd(-cos,rik_hat,rij_hat,dcosfk);
+  vec3_scale(rikinv,dcosfk,dcosfk);
+  vec3_add(dcosfj,dcosfk,dcosfi);
+  vec3_scale(-1.0,dcosfi,dcosfi);
+
+  vec3_scale(dfc*gijk*ex_delr,rik_hat,fk);
+  vec3_scaleadd(fc*dgijk*ex_delr,dcosfk,fk,fk);
+  vec3_scaleadd(-fc*gijk*dex_delr,rik_hat,fk,fk);
+  vec3_scale(prefactor,fk,fk);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+template<int NEIGHFLAG>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void PairTersoffMODCKokkos<DeviceType>::ev_tally(EV_FLOAT &ev, const int &i, const int &j,
+      const KK_FLOAT &epair, const KK_FLOAT &fpair, const KK_FLOAT &delx,
+                const KK_FLOAT &dely, const KK_FLOAT &delz) const
+{
+  // The eatom and vatom arrays are duplicated for OpenMP, atomic for GPU, and neither for Serial
+
+  auto v_eatom = ScatterViewHelper<NeedDup_v<NEIGHFLAG,DeviceType>,decltype(dup_eatom),decltype(ndup_eatom)>::get(dup_eatom,ndup_eatom);
+  auto a_eatom = v_eatom.template access<AtomicDup_v<NEIGHFLAG,DeviceType>>();
+
+  auto v_vatom = ScatterViewHelper<NeedDup_v<NEIGHFLAG,DeviceType>,decltype(dup_vatom),decltype(ndup_vatom)>::get(dup_vatom,ndup_vatom);
+  auto a_vatom = v_vatom.template access<AtomicDup_v<NEIGHFLAG,DeviceType>>();
+
+  if (eflag_atom) {
+    const KK_FLOAT epairhalf = static_cast<KK_FLOAT>(0.5) * epair;
+    a_eatom[i] += static_cast<KK_ACC_FLOAT>(epairhalf);
+    a_eatom[j] += static_cast<KK_ACC_FLOAT>(epairhalf);
+  }
+
+  if (vflag_either) {
+    const KK_FLOAT v0 = delx*delx*fpair;
+    const KK_FLOAT v1 = dely*dely*fpair;
+    const KK_FLOAT v2 = delz*delz*fpair;
+    const KK_FLOAT v3 = delx*dely*fpair;
+    const KK_FLOAT v4 = delx*delz*fpair;
+    const KK_FLOAT v5 = dely*delz*fpair;
+
+    if (vflag_global) {
+      ev.v[0] += static_cast<KK_ACC_FLOAT>(v0);
+      ev.v[1] += static_cast<KK_ACC_FLOAT>(v1);
+      ev.v[2] += static_cast<KK_ACC_FLOAT>(v2);
+      ev.v[3] += static_cast<KK_ACC_FLOAT>(v3);
+      ev.v[4] += static_cast<KK_ACC_FLOAT>(v4);
+      ev.v[5] += static_cast<KK_ACC_FLOAT>(v5);
+    }
+
+    if (vflag_atom) {
+      a_vatom(i,0) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.5)*v0);
+      a_vatom(i,1) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.5)*v1);
+      a_vatom(i,2) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.5)*v2);
+      a_vatom(i,3) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.5)*v3);
+      a_vatom(i,4) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.5)*v4);
+      a_vatom(i,5) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.5)*v5);
+
+      a_vatom(j,0) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.5)*v0);
+      a_vatom(j,1) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.5)*v1);
+      a_vatom(j,2) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.5)*v2);
+      a_vatom(j,3) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.5)*v3);
+      a_vatom(j,4) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.5)*v4);
+      a_vatom(j,5) += static_cast<KK_ACC_FLOAT>(static_cast<KK_FLOAT>(0.5)*v5);
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+template<int NEIGHFLAG>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void PairTersoffMODCKokkos<DeviceType>::v_tally3(EV_FLOAT &ev, const int &i, const int &j, const int &k,
+        KK_ACC_FLOAT *fj, KK_ACC_FLOAT *fk, KK_FLOAT *drij, KK_FLOAT *drik) const
+{
+  // The vatom array is duplicated for OpenMP, atomic for GPU, and neither for Serial
+
+  auto v_vatom = ScatterViewHelper<NeedDup_v<NEIGHFLAG,DeviceType>,decltype(dup_vatom),decltype(ndup_vatom)>::get(dup_vatom,ndup_vatom);
+  auto a_vatom = v_vatom.template access<AtomicDup_v<NEIGHFLAG,DeviceType>>();
+
+  KK_FLOAT v[6];
+
+  v[0] = (drij[0]*static_cast<KK_FLOAT>(fj[0]) + drik[0]*static_cast<KK_FLOAT>(fk[0]));
+  v[1] = (drij[1]*static_cast<KK_FLOAT>(fj[1]) + drik[1]*static_cast<KK_FLOAT>(fk[1]));
+  v[2] = (drij[2]*static_cast<KK_FLOAT>(fj[2]) + drik[2]*static_cast<KK_FLOAT>(fk[2]));
+  v[3] = (drij[0]*static_cast<KK_FLOAT>(fj[1]) + drik[0]*static_cast<KK_FLOAT>(fk[1]));
+  v[4] = (drij[0]*static_cast<KK_FLOAT>(fj[2]) + drik[0]*static_cast<KK_FLOAT>(fk[2]));
+  v[5] = (drij[1]*static_cast<KK_FLOAT>(fj[2]) + drik[1]*static_cast<KK_FLOAT>(fk[2]));
+
+  if (vflag_global) {
+    ev.v[0] += static_cast<KK_ACC_FLOAT>(v[0]);
+    ev.v[1] += static_cast<KK_ACC_FLOAT>(v[1]);
+    ev.v[2] += static_cast<KK_ACC_FLOAT>(v[2]);
+    ev.v[3] += static_cast<KK_ACC_FLOAT>(v[3]);
+    ev.v[4] += static_cast<KK_ACC_FLOAT>(v[4]);
+    ev.v[5] += static_cast<KK_ACC_FLOAT>(v[5]);
+  }
+
+  if (vflag_atom) {
+    v[0] *= static_cast<KK_FLOAT>(THIRD);
+    v[1] *= static_cast<KK_FLOAT>(THIRD);
+    v[2] *= static_cast<KK_FLOAT>(THIRD);
+    v[3] *= static_cast<KK_FLOAT>(THIRD);
+    v[4] *= static_cast<KK_FLOAT>(THIRD);
+    v[5] *= static_cast<KK_FLOAT>(THIRD);
+
+    a_vatom(i,0) += static_cast<KK_ACC_FLOAT>(v[0]); a_vatom(i,1) += static_cast<KK_ACC_FLOAT>(v[1]); a_vatom(i,2) += static_cast<KK_ACC_FLOAT>(v[2]);
+    a_vatom(i,3) += static_cast<KK_ACC_FLOAT>(v[3]); a_vatom(i,4) += static_cast<KK_ACC_FLOAT>(v[4]); a_vatom(i,5) += static_cast<KK_ACC_FLOAT>(v[5]);
+
+    a_vatom(j,0) += static_cast<KK_ACC_FLOAT>(v[0]); a_vatom(j,1) += static_cast<KK_ACC_FLOAT>(v[1]); a_vatom(j,2) += static_cast<KK_ACC_FLOAT>(v[2]);
+    a_vatom(j,3) += static_cast<KK_ACC_FLOAT>(v[3]); a_vatom(j,4) += static_cast<KK_ACC_FLOAT>(v[4]); a_vatom(j,5) += static_cast<KK_ACC_FLOAT>(v[5]);
+
+    a_vatom(k,0) += static_cast<KK_ACC_FLOAT>(v[0]); a_vatom(k,1) += static_cast<KK_ACC_FLOAT>(v[1]); a_vatom(k,2) += static_cast<KK_ACC_FLOAT>(v[2]);
+    a_vatom(k,3) += static_cast<KK_ACC_FLOAT>(v[3]); a_vatom(k,4) += static_cast<KK_ACC_FLOAT>(v[4]); a_vatom(k,5) += static_cast<KK_ACC_FLOAT>(v[5]);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void PairTersoffMODCKokkos<DeviceType>::v_tally3_atom(EV_FLOAT &ev, const int &i,
+                                                     const int & /*j*/, const int & /*k*/,
+                                                     KK_ACC_FLOAT *fj, KK_ACC_FLOAT *fk, KK_FLOAT *drji,
+                                                     KK_FLOAT *drjk) const
+{
+  KK_FLOAT v[6];
+
+  v[0] = static_cast<KK_FLOAT>(THIRD) * (drji[0]*static_cast<KK_FLOAT>(fj[0]) + drjk[0]*static_cast<KK_FLOAT>(fk[0]));
+  v[1] = static_cast<KK_FLOAT>(THIRD) * (drji[1]*static_cast<KK_FLOAT>(fj[1]) + drjk[1]*static_cast<KK_FLOAT>(fk[1]));
+  v[2] = static_cast<KK_FLOAT>(THIRD) * (drji[2]*static_cast<KK_FLOAT>(fj[2]) + drjk[2]*static_cast<KK_FLOAT>(fk[2]));
+  v[3] = static_cast<KK_FLOAT>(THIRD) * (drji[0]*static_cast<KK_FLOAT>(fj[1]) + drjk[0]*static_cast<KK_FLOAT>(fk[1]));
+  v[4] = static_cast<KK_FLOAT>(THIRD) * (drji[0]*static_cast<KK_FLOAT>(fj[2]) + drjk[0]*static_cast<KK_FLOAT>(fk[2]));
+  v[5] = static_cast<KK_FLOAT>(THIRD) * (drji[1]*static_cast<KK_FLOAT>(fj[2]) + drjk[1]*static_cast<KK_FLOAT>(fk[2]));
+
+  if (vflag_global) {
+    ev.v[0] += static_cast<KK_ACC_FLOAT>(v[0]);
+    ev.v[1] += static_cast<KK_ACC_FLOAT>(v[1]);
+    ev.v[2] += static_cast<KK_ACC_FLOAT>(v[2]);
+    ev.v[3] += static_cast<KK_ACC_FLOAT>(v[3]);
+    ev.v[4] += static_cast<KK_ACC_FLOAT>(v[4]);
+    ev.v[5] += static_cast<KK_ACC_FLOAT>(v[5]);
+  }
+
+  if (vflag_atom) {
+    d_vatom(i,0) += static_cast<KK_ACC_FLOAT>(v[0]); d_vatom(i,1) += static_cast<KK_ACC_FLOAT>(v[1]); d_vatom(i,2) += static_cast<KK_ACC_FLOAT>(v[2]);
+    d_vatom(i,3) += static_cast<KK_ACC_FLOAT>(v[3]); d_vatom(i,4) += static_cast<KK_ACC_FLOAT>(v[4]); d_vatom(i,5) += static_cast<KK_ACC_FLOAT>(v[5]);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+int PairTersoffMODCKokkos<DeviceType>::sbmask(const int& j) const {
+  return j >> SBBITS & 3;
+}
+
+namespace LAMMPS_NS {
+template class PairTersoffMODCKokkos<LMPDeviceType>;
+#ifdef LMP_KOKKOS_GPU
+template class PairTersoffMODCKokkos<LMPHostType>;
+#endif
+}
diff --git a/src/KOKKOS/pair_tersoff_mod_c_kokkos.h b/src/KOKKOS/pair_tersoff_mod_c_kokkos.h
new file mode 100644
index 00000000000..f767d03a202
--- /dev/null
+++ b/src/KOKKOS/pair_tersoff_mod_c_kokkos.h
@@ -0,0 +1,277 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+// clang-format off
+PairStyle(tersoff/mod/c/kk,PairTersoffMODCKokkos<LMPDeviceType>);
+PairStyle(tersoff/mod/c/kk/device,PairTersoffMODCKokkos<LMPDeviceType>);
+PairStyle(tersoff/mod/c/kk/host,PairTersoffMODCKokkos<LMPHostType>);
+// clang-format on
+#else
+
+// clang-format off
+#ifndef LMP_PAIR_TERSOFF_MOD_C_KOKKOS_H
+#define LMP_PAIR_TERSOFF_MOD_C_KOKKOS_H
+
+#include "pair_kokkos.h"
+#include "pair_tersoff_mod_c.h"
+#include "neigh_list_kokkos.h"
+
+namespace LAMMPS_NS {
+
+template<int NEIGHFLAG, int EVFLAG>
+struct TagPairTersoffMODCCompute{};
+
+struct TagPairTersoffMODCComputeShortNeigh{};
+
+template<class DeviceType>
+class PairTersoffMODCKokkos : public PairTersoffMODC {
+ public:
+  enum {EnabledNeighFlags=HALF|HALFTHREAD};
+  enum {COUL_FLAG=0};
+  typedef DeviceType device_type;
+  typedef ArrayTypes<DeviceType> AT;
+  typedef EV_FLOAT value_type;
+
+  // Static blocking size for PairTersoffCompute, EVFLAG == 0
+  static constexpr int block_size_compute_tersoff_force = 128;
+  // EVFLAG == 1, intentionally different due to how Kokkos implements
+  // reductions vs simple parallel_for
+  static constexpr int block_size_compute_tersoff_energy = 256;
+
+  PairTersoffMODCKokkos(class LAMMPS *);
+  ~PairTersoffMODCKokkos() override;
+  void compute(int, int) override;
+  void coeff(int, char **) override;
+  void init_style() override;
+
+  // RangePolicy versions
+  template<int NEIGHFLAG, int EVFLAG>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagPairTersoffMODCCompute<NEIGHFLAG,EVFLAG>, const int&, EV_FLOAT&) const;
+
+  template<int NEIGHFLAG, int EVFLAG>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagPairTersoffMODCCompute<NEIGHFLAG,EVFLAG>, const int&) const;
+
+  // MDRangePolicy versions
+  template<int NEIGHFLAG, int EVFLAG>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagPairTersoffMODCCompute<NEIGHFLAG,EVFLAG>, const int&, const int&, EV_FLOAT&) const;
+
+  template<int NEIGHFLAG, int EVFLAG>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagPairTersoffMODCCompute<NEIGHFLAG,EVFLAG>, const int&, const int&) const;
+
+  // TeamPolicy versions
+  template<int NEIGHFLAG, int EVFLAG>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagPairTersoffMODCCompute<NEIGHFLAG,EVFLAG>, const typename Kokkos::TeamPolicy<DeviceType, TagPairTersoffMODCCompute<NEIGHFLAG,EVFLAG> >::member_type&, EV_FLOAT&) const;
+
+  template<int NEIGHFLAG, int EVFLAG>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagPairTersoffMODCCompute<NEIGHFLAG,EVFLAG>, const typename Kokkos::TeamPolicy<DeviceType, TagPairTersoffMODCCompute<NEIGHFLAG,EVFLAG> >::member_type&) const;
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagPairTersoffMODCComputeShortNeigh, const int&) const;
+
+  template<int NEIGHFLAG, int EVFLAG>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void tersoff_mod_compute(const int&, EV_FLOAT&) const;
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  KK_FLOAT ters_fc_k(const Param& param, const KK_FLOAT &r) const;
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  KK_FLOAT ters_dfc(const Param& param, const KK_FLOAT &r) const;
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  KK_FLOAT ters_fa_k(const Param& param, const KK_FLOAT &r) const;
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  KK_FLOAT ters_dfa(const Param& param, const KK_FLOAT &r) const;
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  KK_FLOAT ters_bij_k(const Param& param, const KK_FLOAT &bo) const;
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  KK_FLOAT ters_dbij(const Param& param, const KK_FLOAT &bo) const;
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  KK_FLOAT bondorder(const Param& param,
+              const KK_FLOAT &rij, const KK_FLOAT &dx1, const KK_FLOAT &dy1, const KK_FLOAT &dz1,
+              const KK_FLOAT &rik, const KK_FLOAT &dx2, const KK_FLOAT &dy2, const KK_FLOAT &dz2) const;
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  KK_FLOAT ters_gijk(const Param& param, const KK_FLOAT &cos) const;
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  KK_FLOAT ters_dgijk(const Param& param, const KK_FLOAT &cos) const;
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void ters_dthb(const Param& param, const KK_FLOAT &prefactor,
+              const KK_FLOAT &rij, const KK_FLOAT &dx1, const KK_FLOAT &dy1, const KK_FLOAT &dz1,
+              const KK_FLOAT &rik, const KK_FLOAT &dx2, const KK_FLOAT &dy2, const KK_FLOAT &dz2,
+              KK_ACC_FLOAT *fi, KK_ACC_FLOAT *fj, KK_ACC_FLOAT *fk) const;
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void ters_dthbj(const Param& param, const KK_FLOAT &prefactor,
+              const KK_FLOAT &rij, const KK_FLOAT &dx1, const KK_FLOAT &dy1, const KK_FLOAT &dz1,
+              const KK_FLOAT &rik, const KK_FLOAT &dx2, const KK_FLOAT &dy2, const KK_FLOAT &dz2,
+              KK_ACC_FLOAT *fj, KK_ACC_FLOAT *fk) const;
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void ters_dthbk(const Param& param, const KK_FLOAT &prefactor,
+              const KK_FLOAT &rij, const KK_FLOAT &dx1, const KK_FLOAT &dy1, const KK_FLOAT &dz1,
+              const KK_FLOAT &rik, const KK_FLOAT &dx2, const KK_FLOAT &dy2, const KK_FLOAT &dz2,
+              KK_ACC_FLOAT *fk) const;
+
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  KK_FLOAT vec3_dot(const KK_FLOAT x[3], const KK_FLOAT y[3]) const {
+    KK_FLOAT dot = 0;
+    for (int i = 0; i < 3; i++)
+      dot += x[i]*y[i];
+    return dot;
+  }
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void vec3_add(const KK_FLOAT x[3], const KK_FLOAT y[3], KK_FLOAT * const z) const {
+    for (int i = 0; i < 3; i++)
+      z[i] = x[i]+y[i];
+  }
+
+  template<typename k_type, typename x_type, typename y_type>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void vec3_scale(const k_type k, const x_type x[3], y_type y[3]) const {
+    for (int i = 0; i < 3; i++)
+      y[i] = static_cast<y_type>(static_cast<x_type>(k)*x[i]);
+  }
+
+  template<typename kx_type, typename yz_type>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void vec3_scaleadd(const kx_type k, const kx_type x[3], const yz_type y[3], yz_type z[3]) const {
+    for (int i = 0; i < 3; i++)
+      z[i] = static_cast<yz_type>(k*x[i])+y[i];
+  }
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  int sbmask(const int& j) const;
+
+  template<int NEIGHFLAG>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void ev_tally(EV_FLOAT &ev, const int &i, const int &j,
+      const KK_FLOAT &epair, const KK_FLOAT &fpair, const KK_FLOAT &delx,
+                  const KK_FLOAT &dely, const KK_FLOAT &delz) const;
+
+  template<int NEIGHFLAG>
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void v_tally3(EV_FLOAT &ev, const int &i, const int &j, const int &k,
+                KK_ACC_FLOAT *fj, KK_ACC_FLOAT *fk, KK_FLOAT *drij, KK_FLOAT *drik) const;
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void v_tally3_atom(EV_FLOAT &ev, const int &i, const int &j, const int &k,
+                KK_ACC_FLOAT *fj, KK_ACC_FLOAT *fk, KK_FLOAT *drji, KK_FLOAT *drjk) const;
+
+  void setup_params() override;
+
+ protected:
+  typename AT::t_int_3d_randomread d_elem3param;
+  typename AT::t_int_1d_randomread d_map;
+
+  typedef Kokkos::DualView<Param*,DeviceType> tdual_param_1d;
+  typedef typename tdual_param_1d::t_dev t_param_1d;
+  typedef typename tdual_param_1d::t_host t_host_param_1d;
+
+  t_param_1d d_params;
+
+  int inum;
+  typename AT::t_kkfloat_1d_3_lr_randomread x;
+  typename AT::t_kkacc_1d_3 f;
+  typename AT::t_int_1d_randomread type;
+  typename AT::t_tagint_1d tag;
+
+  DAT::ttransform_kkacc_1d k_eatom;
+  DAT::ttransform_kkacc_1d_6 k_vatom;
+  typename AT::t_kkacc_1d d_eatom;
+  typename AT::t_kkacc_1d_6 d_vatom;
+
+  int need_dup;
+
+  using KKDeviceType = typename KKDevice<DeviceType>::value;
+
+  template<typename DataType, typename Layout>
+  using DupScatterView = KKScatterView<DataType, Layout, KKDeviceType, KKScatterSum, KKScatterDuplicated>;
+
+  template<typename DataType, typename Layout>
+  using NonDupScatterView = KKScatterView<DataType, Layout, KKDeviceType, KKScatterSum, KKScatterNonDuplicated>;
+
+  DupScatterView<KK_ACC_FLOAT*[3], typename DAT::t_kkacc_1d_3::array_layout> dup_f;
+  DupScatterView<KK_ACC_FLOAT*, typename DAT::t_kkacc_1d::array_layout> dup_eatom;
+  DupScatterView<KK_ACC_FLOAT*[6], typename DAT::t_kkacc_1d_6::array_layout> dup_vatom;
+
+  NonDupScatterView<KK_ACC_FLOAT*[3], typename DAT::t_kkacc_1d_3::array_layout> ndup_f;
+  NonDupScatterView<KK_ACC_FLOAT*, typename DAT::t_kkacc_1d::array_layout> ndup_eatom;
+  NonDupScatterView<KK_ACC_FLOAT*[6], typename DAT::t_kkacc_1d_6::array_layout> ndup_vatom;
+
+  typedef Kokkos::DualView<KK_FLOAT**[7],Kokkos::LayoutRight,DeviceType> tdual_kkfloat_2d_n7;
+  typedef typename tdual_kkfloat_2d_n7::t_dev_const_randomread t_kkfloat_2d_n7_randomread;
+  typedef typename tdual_kkfloat_2d_n7::t_host t_hostkkfloat_2d_n7;
+
+  typename AT::t_neighbors_2d d_neighbors;
+  typename AT::t_int_1d_randomread d_ilist;
+  typename AT::t_int_1d_randomread d_numneigh;
+  //NeighListKokkos<DeviceType> k_list;
+
+  int neighflag,newton_pair;
+  int nlocal,nall,eflag,vflag;
+
+  typename AT::t_int_2d_dl d_neighbors_short;
+  typename AT::t_int_1d d_numneigh_short;
+
+  friend void pair_virial_fdotr_compute<PairTersoffMODCKokkos>(PairTersoffMODCKokkos*);
+};
+
+}
+
+#endif
+#endif
+
diff --git a/src/KOKKOS/pair_tip4p_kokkos.h b/src/KOKKOS/pair_tip4p_kokkos.h
index dac73aa7f68..bca63c65e25 100644
--- a/src/KOKKOS/pair_tip4p_kokkos.h
+++ b/src/KOKKOS/pair_tip4p_kokkos.h
@@ -389,7 +389,9 @@ class PairTIP4PKokkos : public PairCPUBase {
   {
     this->eflag = eflag_in;
     this->vflag = vflag_in;
-    this->ev_init(this->eflag,this->vflag);
+    // alloc = 0: the per-atom energy/virial arrays are allocated below through
+    // the Kokkos dual views, so Pair::ev_setup() must not allocate plain arrays
+    this->ev_init(this->eflag,this->vflag,0);
 
     this->atomKK->sync(this->execution_space,this->datamask_read);
 
diff --git a/src/KOKKOS/pair_uf3_kokkos.cpp b/src/KOKKOS/pair_uf3_kokkos.cpp
index bc7b2112274..884d894e163 100644
--- a/src/KOKKOS/pair_uf3_kokkos.cpp
+++ b/src/KOKKOS/pair_uf3_kokkos.cpp
@@ -65,12 +65,10 @@ template <class DeviceType> PairUF3Kokkos<DeviceType>::~PairUF3Kokkos()
     memoryKK->destroy_kokkos(k_eatom, eatom); //destory eatom from host, set it to nullptr
                                               //Also set k_eatom to empty View
     memoryKK->destroy_kokkos(k_vatom, vatom);
+    memoryKK->destroy_kokkos(k_cvatom, cvatom);
     memoryKK->destroy_kokkos(k_cutsq,cutsq);
     destroy_3d(k_cut_3b,cut_3b);
     destroy_4d(k_min_cut_3b,min_cut_3b);
-    eatom = NULL;
-    vatom = NULL;
-    cvatom = NULL;
   }
 }
 
@@ -741,7 +739,7 @@ template <class DeviceType> void PairUF3Kokkos<DeviceType>::compute(int eflag_in
 
   if (cvflag_atom) {
     memoryKK->destroy_kokkos(k_cvatom, cvatom);
-    memoryKK->create_kokkos(k_cvatom, cvatom, maxvatom, "pair:vatom");
+    memoryKK->create_kokkos(k_cvatom, cvatom, maxcvatom, "pair:cvatom");
     d_cvatom = k_cvatom.view<DeviceType>();
   }
 
diff --git a/src/KOKKOS/region_block_kokkos.cpp b/src/KOKKOS/region_block_kokkos.cpp
index 3802c22f968..6f06050c010 100644
--- a/src/KOKKOS/region_block_kokkos.cpp
+++ b/src/KOKKOS/region_block_kokkos.cpp
@@ -16,7 +16,6 @@
 
 #include "atom_kokkos.h"
 #include "atom_masks.h"
-#include "memory_kokkos.h"
 
 using namespace LAMMPS_NS;
 using namespace MathSpecialKokkos;
@@ -28,16 +27,6 @@ RegBlockKokkos<DeviceType>::RegBlockKokkos(LAMMPS *lmp, int narg, char **arg)
   : RegBlock(lmp, narg, arg)
 {
   atomKK = (AtomKokkos*) atom;
-  memoryKK->create_kokkos(d_contact,6,"region_block:d_contact");
-}
-
-/* ---------------------------------------------------------------------- */
-
-template<class DeviceType>
-RegBlockKokkos<DeviceType>::~RegBlockKokkos()
-{
-  if (copymode) return;
-  memoryKK->destroy_kokkos(d_contact);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -46,6 +35,7 @@ template<class DeviceType>
 void RegBlockKokkos<DeviceType>::match_all_kokkos(int groupbit_in, DAT::tdual_int_1d k_match_in)
 {
   groupbit = groupbit_in;
+  boxremap.capture(domain);
   d_match = k_match_in.template view<DeviceType>();
   auto execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
   atomKK->sync(execution_space, X_MASK | MASK_MASK);
diff --git a/src/KOKKOS/region_block_kokkos.h b/src/KOKKOS/region_block_kokkos.h
index 24285e2448f..66713fbb818 100644
--- a/src/KOKKOS/region_block_kokkos.h
+++ b/src/KOKKOS/region_block_kokkos.h
@@ -28,6 +28,7 @@ RegionStyle(block/kk/host,RegBlockKokkos<LMPHostType>);
 #include "kokkos_base.h"
 #include "kokkos_type.h"
 #include "math_special_kokkos.h"
+#include "region_remap_kokkos.h"
 
 namespace LAMMPS_NS {
 
@@ -43,11 +44,21 @@ class RegBlockKokkos : public RegBlock, public KokkosBase  {
   typedef DeviceType device_type;
   typedef ArrayTypes<DeviceType> AT;
 
+  // maximum number of contacts a particle can have with this region, i.e. the
+  // length of the contact list the caller has to provide.  matches RegBlock::cmax
+
+  static constexpr int MAXCONTACT = 6;
+
   RegBlockKokkos(class LAMMPS *, int, char **);
-  ~RegBlockKokkos() override;
 
   void match_all_kokkos(int, DAT::tdual_int_1d) override;
 
+  void prematch() override
+  {
+    Region::prematch();
+    boxremap.capture(domain);
+  }
+
 // NOLINTNEXTLINE
   KOKKOS_INLINE_FUNCTION
   void operator()(TagRegBlockMatchAll, const int&) const;
@@ -56,6 +67,7 @@ class RegBlockKokkos : public RegBlock, public KokkosBase  {
   KOKKOS_INLINE_FUNCTION
   int match_kokkos(double x, double y, double z) const
   {
+    boxremap.remap(x,y,z);
     if (dynamic) inverse_transform(x,y,z);
     if (openflag) return 1;
     return !(k_inside(x,y,z) ^ interior);
@@ -63,12 +75,14 @@ class RegBlockKokkos : public RegBlock, public KokkosBase  {
 
 // NOLINTNEXTLINE
   KOKKOS_INLINE_FUNCTION
-  int surface_kokkos(double x, double y, double z, double cutoff)
+  int surface_kokkos(double x, double y, double z, double cutoff, Contact *contact) const
   {
     int ncontact;
     double xs, ys, zs;
     double xnear[3], xorig[3];
 
+    boxremap.remap(x, y, z);
+
     if (dynamic) {
       xorig[0] = x; xorig[1] = y; xorig[2] = z;
       inverse_transform(x, y, z);
@@ -78,41 +92,43 @@ class RegBlockKokkos : public RegBlock, public KokkosBase  {
 
     if (!openflag) {
       if (interior)
-        ncontact = surface_interior_kokkos(xnear, cutoff);
+        ncontact = surface_interior_kokkos(xnear, cutoff, contact);
       else
-        ncontact = surface_exterior_kokkos(xnear, cutoff);
+        ncontact = surface_exterior_kokkos(xnear, cutoff, contact);
     } else {
-      // one of surface_int/ext() will return 0
-      // so no need to worry about offset of contact indices
-      ncontact = surface_exterior_kokkos(xnear, cutoff) + surface_interior_kokkos(xnear, cutoff);
+      // most of the time, one of surface_int/ext() will return 0
+      //   however, when exactly on top of a periodic boundary
+      //   both could return 1, so run exterior then interior
+      ncontact = surface_exterior_kokkos(xnear, cutoff, contact);
+      if (ncontact == 0) ncontact = surface_interior_kokkos(xnear, cutoff, contact);
     }
 
     if (rotateflag && ncontact) {
       for (int i = 0; i < ncontact; i++) {
-        xs = xnear[0] - d_contact[i].delx;
-        ys = xnear[1] - d_contact[i].dely;
-        zs = xnear[2] - d_contact[i].delz;
+        xs = xnear[0] - contact[i].delx;
+        ys = xnear[1] - contact[i].dely;
+        zs = xnear[2] - contact[i].delz;
         forward_transform(xs, ys, zs);
-        d_contact[i].delx = xorig[0] - xs;
-        d_contact[i].dely = xorig[1] - ys;
-        d_contact[i].delz = xorig[2] - zs;
+        contact[i].delx = xorig[0] - xs;
+        contact[i].dely = xorig[1] - ys;
+        contact[i].delz = xorig[2] - zs;
       }
     }
 
     return ncontact;
   }
 
-  Kokkos::View<Contact*, DeviceType> d_contact;
 
  private:
   int groupbit;
+  RegionRemapKokkos boxremap;
   typename AT::t_int_1d d_match;
   typename AT::t_kkfloat_1d_3_lr_randomread d_x;
   typename AT::t_int_1d_randomread d_mask;
 
 // NOLINTNEXTLINE
   KOKKOS_INLINE_FUNCTION
-  int surface_interior_kokkos(double *x, double cutoff)
+  int surface_interior_kokkos(double *x, double cutoff, Contact *contact) const
   {
     double delta;
 
@@ -126,58 +142,58 @@ class RegBlockKokkos : public RegBlock, public KokkosBase  {
 
     delta = x[0] - xlo;
     if (delta < cutoff && !open_faces[0]) {
-      d_contact[n].r = delta;
-      d_contact[n].delx = delta;
-      d_contact[n].dely = d_contact[n].delz = 0.0;
-      d_contact[n].radius = 0;
-      d_contact[n].iwall = 0;
+      contact[n].r = delta;
+      contact[n].delx = delta;
+      contact[n].dely = contact[n].delz = 0.0;
+      contact[n].radius = 0;
+      contact[n].iwall = 0;
       n++;
     }
     delta = xhi - x[0];
     if (delta < cutoff && !open_faces[1]) {
-      d_contact[n].r = delta;
-      d_contact[n].delx = -delta;
-      d_contact[n].dely = d_contact[n].delz = 0.0;
-      d_contact[n].radius = 0;
-      d_contact[n].iwall = 1;
+      contact[n].r = delta;
+      contact[n].delx = -delta;
+      contact[n].dely = contact[n].delz = 0.0;
+      contact[n].radius = 0;
+      contact[n].iwall = 1;
       n++;
     }
 
     delta = x[1] - ylo;
     if (delta < cutoff && !open_faces[2]) {
-      d_contact[n].r = delta;
-      d_contact[n].dely = delta;
-      d_contact[n].delx = d_contact[n].delz = 0.0;
-      d_contact[n].radius = 0;
-      d_contact[n].iwall = 2;
+      contact[n].r = delta;
+      contact[n].dely = delta;
+      contact[n].delx = contact[n].delz = 0.0;
+      contact[n].radius = 0;
+      contact[n].iwall = 2;
       n++;
     }
     delta = yhi - x[1];
     if (delta < cutoff && !open_faces[3]) {
-      d_contact[n].r = delta;
-      d_contact[n].dely = -delta;
-      d_contact[n].delx = d_contact[n].delz = 0.0;
-      d_contact[n].radius = 0;
-      d_contact[n].iwall = 3;
+      contact[n].r = delta;
+      contact[n].dely = -delta;
+      contact[n].delx = contact[n].delz = 0.0;
+      contact[n].radius = 0;
+      contact[n].iwall = 3;
       n++;
     }
 
     delta = x[2] - zlo;
     if (delta < cutoff && !open_faces[4]) {
-      d_contact[n].r = delta;
-      d_contact[n].delz = delta;
-      d_contact[n].delx = d_contact[n].dely = 0.0;
-      d_contact[n].radius = 0;
-      d_contact[n].iwall = 4;
+      contact[n].r = delta;
+      contact[n].delz = delta;
+      contact[n].delx = contact[n].dely = 0.0;
+      contact[n].radius = 0;
+      contact[n].iwall = 4;
       n++;
     }
     delta = zhi - x[2];
     if (delta < cutoff && !open_faces[5]) {
-      d_contact[n].r = delta;
-      d_contact[n].delz = -delta;
-      d_contact[n].delx = d_contact[n].dely = 0.0;
-      d_contact[n].radius = 0;
-      d_contact[n].iwall = 5;
+      contact[n].r = delta;
+      contact[n].delz = -delta;
+      contact[n].delx = contact[n].dely = 0.0;
+      contact[n].radius = 0;
+      contact[n].iwall = 5;
       n++;
     }
 
@@ -186,7 +202,7 @@ class RegBlockKokkos : public RegBlock, public KokkosBase  {
 
 // NOLINTNEXTLINE
   KOKKOS_INLINE_FUNCTION
-  int surface_exterior_kokkos(double *x, double cutoff)
+  int surface_exterior_kokkos(double *x, double cutoff, Contact *contact) const
   {
     double xp, yp, zp;
     double xc, yc, zc, dist, mindist;
@@ -241,24 +257,24 @@ class RegBlockKokkos : public RegBlock, public KokkosBase  {
       if (mindist == MAXDOUBLEINT) return 0;
     }
 
-    add_contact(0, x, xp, yp, zp);
-    d_contact[0].iwall = 0;
-    if (d_contact[0].r < cutoff) return 1;
+    add_contact(0, x, xp, yp, zp, contact);
+    contact[0].iwall = 0;
+    if (contact[0].r < cutoff) return 1;
     return 0;
   }
 
 // NOLINTNEXTLINE
   KOKKOS_INLINE_FUNCTION
-  void add_contact(int n, double *x, double xp, double yp, double zp)
+  void add_contact(int n, double *x, double xp, double yp, double zp, Contact *contact) const
   {
     double delx = x[0] - xp;
     double dely = x[1] - yp;
     double delz = x[2] - zp;
-    d_contact[n].r = sqrt(delx * delx + dely * dely + delz * delz);
-    d_contact[n].radius = 0;
-    d_contact[n].delx = delx;
-    d_contact[n].dely = dely;
-    d_contact[n].delz = delz;
+    contact[n].r = sqrt(delx * delx + dely * dely + delz * delz);
+    contact[n].radius = 0;
+    contact[n].delx = delx;
+    contact[n].dely = dely;
+    contact[n].delz = delz;
   }
 
 // NOLINTNEXTLINE
@@ -325,7 +341,7 @@ class RegBlockKokkos : public RegBlock, public KokkosBase  {
 
 // NOLINTNEXTLINE
   KOKKOS_INLINE_FUNCTION
-  void point_on_line_segment(double *a, double *b, double *c, double *d)
+  void point_on_line_segment(const double *a, const double *b, const double *c, double *d) const
   {
     double ba[3], ca[3];
 
@@ -349,7 +365,7 @@ class RegBlockKokkos : public RegBlock, public KokkosBase  {
 
 // NOLINTNEXTLINE
   KOKKOS_INLINE_FUNCTION
-  double inside_face(double *xproj, int iface)
+  double inside_face(double *xproj, int iface) const
   {
     if (iface < 2) {
       if (xproj[1] > 0 && (xproj[1] < yhi - ylo) && xproj[2] > 0 && (xproj[2] < zhi - zlo)) return 1;
@@ -365,7 +381,7 @@ class RegBlockKokkos : public RegBlock, public KokkosBase  {
 
 // NOLINTNEXTLINE
   KOKKOS_INLINE_FUNCTION
-  double find_closest_point(int i, double *x, double &xc, double &yc, double &zc)
+  double find_closest_point(int i, double *x, double &xc, double &yc, double &zc) const
   {
     double dot, d2, d2min;
     double xr[3], xproj[3], p[3];
diff --git a/src/KOKKOS/region_cone_kokkos.cpp b/src/KOKKOS/region_cone_kokkos.cpp
new file mode 100644
index 00000000000..8632169bcf0
--- /dev/null
+++ b/src/KOKKOS/region_cone_kokkos.cpp
@@ -0,0 +1,72 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "region_cone_kokkos.h"
+
+#include "atom_kokkos.h"
+#include "atom_masks.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+RegConeKokkos<DeviceType>::RegConeKokkos(LAMMPS *lmp, int narg, char **arg)
+  : RegCone(lmp, narg, arg)
+{
+  atomKK = (AtomKokkos*) atom;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void RegConeKokkos<DeviceType>::match_all_kokkos(int groupbit_in, DAT::tdual_int_1d k_match_in)
+{
+  groupbit = groupbit_in;
+  boxremap.capture(domain);
+  d_match = k_match_in.template view<DeviceType>();
+  auto execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  atomKK->sync(execution_space, X_MASK | MASK_MASK);
+  d_x = atomKK->k_x.view<DeviceType>();
+  d_mask = atomKK->k_mask.view<DeviceType>();
+  int nlocal = atom->nlocal;
+
+  copymode = 1;
+  Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagRegConeMatchAll>(0,nlocal),*this);
+  copymode = 0;
+  k_match_in.template modify<DeviceType>();
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void RegConeKokkos<DeviceType>::operator()(TagRegConeMatchAll, const int &i) const {
+  if (d_mask[i] & groupbit) {
+    double x_tmp = static_cast<double>(d_x(i,0));
+    double y_tmp = static_cast<double>(d_x(i,1));
+    double z_tmp = static_cast<double>(d_x(i,2));
+    d_match[i] = match_kokkos(x_tmp,y_tmp,z_tmp);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+namespace LAMMPS_NS {
+template class RegConeKokkos<LMPDeviceType>;
+#ifdef LMP_KOKKOS_GPU
+template class RegConeKokkos<LMPHostType>;
+#endif
+}
diff --git a/src/KOKKOS/region_cone_kokkos.h b/src/KOKKOS/region_cone_kokkos.h
new file mode 100644
index 00000000000..b1839e29347
--- /dev/null
+++ b/src/KOKKOS/region_cone_kokkos.h
@@ -0,0 +1,150 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef REGION_CLASS
+// clang-format off
+RegionStyle(cone/kk,RegConeKokkos<LMPDeviceType>);
+RegionStyle(cone/kk/device,RegConeKokkos<LMPDeviceType>);
+RegionStyle(cone/kk/host,RegConeKokkos<LMPHostType>);
+// clang-format on
+#else
+
+// clang-format off
+#ifndef LMP_REGION_CONE_KOKKOS_H
+#define LMP_REGION_CONE_KOKKOS_H
+
+#include "region_cone.h"
+
+#include "kokkos_base.h"
+#include "kokkos_type.h"
+#include "region_remap_kokkos.h"
+
+namespace LAMMPS_NS {
+
+struct TagRegConeMatchAll{};
+
+// device-side region matching only: fix wall/region/kk additionally needs
+// the surface contact machinery (cf. region block/kk), which is not ported
+
+template<class DeviceType>
+class RegConeKokkos : public RegCone, public KokkosBase {
+ public:
+  typedef DeviceType device_type;
+  typedef ArrayTypes<DeviceType> AT;
+
+  RegConeKokkos(class LAMMPS *, int, char **);
+
+  void match_all_kokkos(int, DAT::tdual_int_1d) override;
+
+  void prematch() override
+  {
+    Region::prematch();
+    boxremap.capture(domain);
+  }
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagRegConeMatchAll, const int&) const;
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  int match_kokkos(double x, double y, double z) const
+  {
+    boxremap.remap(x,y,z);
+    if (dynamic) inverse_transform(x,y,z);
+    if (openflag) return 1;
+    return !(k_inside(x,y,z) ^ interior);
+  }
+
+ private:
+  int groupbit;
+  RegionRemapKokkos boxremap;
+  typename AT::t_int_1d d_match;
+  typename AT::t_kkfloat_1d_3_lr_randomread d_x;
+  typename AT::t_int_1d_randomread d_mask;
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  int k_inside(double x, double y, double z) const
+  {
+    double del1, del2, dist, currentradius;
+
+    if (axis == 'x') {
+      del1 = y - c1;
+      del2 = z - c2;
+      dist = sqrt(del1 * del1 + del2 * del2);
+      currentradius = radiuslo + (x - lo) * (radiushi - radiuslo) / (hi - lo);
+      if (dist <= currentradius && x >= lo && x <= hi) return 1;
+    } else if (axis == 'y') {
+      del1 = x - c1;
+      del2 = z - c2;
+      dist = sqrt(del1 * del1 + del2 * del2);
+      currentradius = radiuslo + (y - lo) * (radiushi - radiuslo) / (hi - lo);
+      if (dist <= currentradius && y >= lo && y <= hi) return 1;
+    } else {
+      del1 = x - c1;
+      del2 = y - c2;
+      dist = sqrt(del1 * del1 + del2 * del2);
+      currentradius = radiuslo + (z - lo) * (radiushi - radiuslo) / (hi - lo);
+      if (dist <= currentradius && z >= lo && z <= hi) return 1;
+    }
+    return 0;
+  }
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void inverse_transform(double &x, double &y, double &z) const
+  {
+    if (moveflag) {
+      x -= dx;
+      y -= dy;
+      z -= dz;
+    }
+    if (rotateflag) rotate(x,y,z,-theta);
+  }
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void rotate(double &x, double &y, double &z, double angle) const
+  {
+    double a[3],b[3],c[3],d[3],disp[3];
+
+    double sine = sin(angle);
+    double cosine = cos(angle);
+    d[0] = x - point[0];
+    d[1] = y - point[1];
+    d[2] = z - point[2];
+    double x0dotr = d[0]*runit[0] + d[1]*runit[1] + d[2]*runit[2];
+    c[0] = x0dotr * runit[0];
+    c[1] = x0dotr * runit[1];
+    c[2] = x0dotr * runit[2];
+    a[0] = d[0] - c[0];
+    a[1] = d[1] - c[1];
+    a[2] = d[2] - c[2];
+    b[0] = runit[1]*a[2] - runit[2]*a[1];
+    b[1] = runit[2]*a[0] - runit[0]*a[2];
+    b[2] = runit[0]*a[1] - runit[1]*a[0];
+    disp[0] = a[0]*cosine  + b[0]*sine;
+    disp[1] = a[1]*cosine  + b[1]*sine;
+    disp[2] = a[2]*cosine  + b[2]*sine;
+    x = point[0] + c[0] + disp[0];
+    y = point[1] + c[1] + disp[1];
+    z = point[2] + c[2] + disp[2];
+  }
+
+};
+
+}
+
+#endif
+#endif
diff --git a/src/KOKKOS/region_cylinder_kokkos.cpp b/src/KOKKOS/region_cylinder_kokkos.cpp
new file mode 100644
index 00000000000..85cb9ae450d
--- /dev/null
+++ b/src/KOKKOS/region_cylinder_kokkos.cpp
@@ -0,0 +1,72 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "region_cylinder_kokkos.h"
+
+#include "atom_kokkos.h"
+#include "atom_masks.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+RegCylinderKokkos<DeviceType>::RegCylinderKokkos(LAMMPS *lmp, int narg, char **arg)
+  : RegCylinder(lmp, narg, arg)
+{
+  atomKK = (AtomKokkos*) atom;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void RegCylinderKokkos<DeviceType>::match_all_kokkos(int groupbit_in, DAT::tdual_int_1d k_match_in)
+{
+  groupbit = groupbit_in;
+  boxremap.capture(domain);
+  d_match = k_match_in.template view<DeviceType>();
+  auto execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  atomKK->sync(execution_space, X_MASK | MASK_MASK);
+  d_x = atomKK->k_x.view<DeviceType>();
+  d_mask = atomKK->k_mask.view<DeviceType>();
+  int nlocal = atom->nlocal;
+
+  copymode = 1;
+  Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagRegCylinderMatchAll>(0,nlocal),*this);
+  copymode = 0;
+  k_match_in.template modify<DeviceType>();
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void RegCylinderKokkos<DeviceType>::operator()(TagRegCylinderMatchAll, const int &i) const {
+  if (d_mask[i] & groupbit) {
+    double x_tmp = static_cast<double>(d_x(i,0));
+    double y_tmp = static_cast<double>(d_x(i,1));
+    double z_tmp = static_cast<double>(d_x(i,2));
+    d_match[i] = match_kokkos(x_tmp,y_tmp,z_tmp);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+namespace LAMMPS_NS {
+template class RegCylinderKokkos<LMPDeviceType>;
+#ifdef LMP_KOKKOS_GPU
+template class RegCylinderKokkos<LMPHostType>;
+#endif
+}
diff --git a/src/KOKKOS/region_cylinder_kokkos.h b/src/KOKKOS/region_cylinder_kokkos.h
new file mode 100644
index 00000000000..c73641377e5
--- /dev/null
+++ b/src/KOKKOS/region_cylinder_kokkos.h
@@ -0,0 +1,147 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef REGION_CLASS
+// clang-format off
+RegionStyle(cylinder/kk,RegCylinderKokkos<LMPDeviceType>);
+RegionStyle(cylinder/kk/device,RegCylinderKokkos<LMPDeviceType>);
+RegionStyle(cylinder/kk/host,RegCylinderKokkos<LMPHostType>);
+// clang-format on
+#else
+
+// clang-format off
+#ifndef LMP_REGION_CYLINDER_KOKKOS_H
+#define LMP_REGION_CYLINDER_KOKKOS_H
+
+#include "region_cylinder.h"
+
+#include "kokkos_base.h"
+#include "kokkos_type.h"
+#include "region_remap_kokkos.h"
+
+namespace LAMMPS_NS {
+
+struct TagRegCylinderMatchAll{};
+
+// device-side region matching only: fix wall/region/kk additionally needs
+// the surface contact machinery (cf. region block/kk), which is not ported
+
+template<class DeviceType>
+class RegCylinderKokkos : public RegCylinder, public KokkosBase {
+ public:
+  typedef DeviceType device_type;
+  typedef ArrayTypes<DeviceType> AT;
+
+  RegCylinderKokkos(class LAMMPS *, int, char **);
+
+  void match_all_kokkos(int, DAT::tdual_int_1d) override;
+
+  void prematch() override
+  {
+    Region::prematch();
+    boxremap.capture(domain);
+  }
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagRegCylinderMatchAll, const int&) const;
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  int match_kokkos(double x, double y, double z) const
+  {
+    boxremap.remap(x,y,z);
+    if (dynamic) inverse_transform(x,y,z);
+    if (openflag) return 1;
+    return !(k_inside(x,y,z) ^ interior);
+  }
+
+ private:
+  int groupbit;
+  RegionRemapKokkos boxremap;
+  typename AT::t_int_1d d_match;
+  typename AT::t_kkfloat_1d_3_lr_randomread d_x;
+  typename AT::t_int_1d_randomread d_mask;
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  int k_inside(double x, double y, double z) const
+  {
+    double del1, del2, dist;
+
+    if (axis == 'x') {
+      del1 = y - c1;
+      del2 = z - c2;
+      dist = sqrt(del1 * del1 + del2 * del2);
+      if (dist <= radius && x >= lo && x <= hi) return 1;
+    } else if (axis == 'y') {
+      del1 = x - c1;
+      del2 = z - c2;
+      dist = sqrt(del1 * del1 + del2 * del2);
+      if (dist <= radius && y >= lo && y <= hi) return 1;
+    } else {
+      del1 = x - c1;
+      del2 = y - c2;
+      dist = sqrt(del1 * del1 + del2 * del2);
+      if (dist <= radius && z >= lo && z <= hi) return 1;
+    }
+    return 0;
+  }
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void inverse_transform(double &x, double &y, double &z) const
+  {
+    if (moveflag) {
+      x -= dx;
+      y -= dy;
+      z -= dz;
+    }
+    if (rotateflag) rotate(x,y,z,-theta);
+  }
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void rotate(double &x, double &y, double &z, double angle) const
+  {
+    double a[3],b[3],c[3],d[3],disp[3];
+
+    double sine = sin(angle);
+    double cosine = cos(angle);
+    d[0] = x - point[0];
+    d[1] = y - point[1];
+    d[2] = z - point[2];
+    double x0dotr = d[0]*runit[0] + d[1]*runit[1] + d[2]*runit[2];
+    c[0] = x0dotr * runit[0];
+    c[1] = x0dotr * runit[1];
+    c[2] = x0dotr * runit[2];
+    a[0] = d[0] - c[0];
+    a[1] = d[1] - c[1];
+    a[2] = d[2] - c[2];
+    b[0] = runit[1]*a[2] - runit[2]*a[1];
+    b[1] = runit[2]*a[0] - runit[0]*a[2];
+    b[2] = runit[0]*a[1] - runit[1]*a[0];
+    disp[0] = a[0]*cosine  + b[0]*sine;
+    disp[1] = a[1]*cosine  + b[1]*sine;
+    disp[2] = a[2]*cosine  + b[2]*sine;
+    x = point[0] + c[0] + disp[0];
+    y = point[1] + c[1] + disp[1];
+    z = point[2] + c[2] + disp[2];
+  }
+
+};
+
+}
+
+#endif
+#endif
diff --git a/src/KOKKOS/region_ellipsoid_kokkos.cpp b/src/KOKKOS/region_ellipsoid_kokkos.cpp
new file mode 100644
index 00000000000..c1832675ec2
--- /dev/null
+++ b/src/KOKKOS/region_ellipsoid_kokkos.cpp
@@ -0,0 +1,85 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "region_ellipsoid_kokkos.h"
+
+#include "atom_kokkos.h"
+#include "atom_masks.h"
+#include "domain.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+RegEllipsoidKokkos<DeviceType>::RegEllipsoidKokkos(LAMMPS *lmp, int narg, char **arg)
+  : RegEllipsoid(lmp, narg, arg)
+{
+  atomKK = (AtomKokkos*) atom;
+}
+
+/* ----------------------------------------------------------------------
+   cache domain->dimension: a device kernel cannot dereference the pointer
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void RegEllipsoidKokkos<DeviceType>::init()
+{
+  RegEllipsoid::init();
+  dimension = domain->dimension;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void RegEllipsoidKokkos<DeviceType>::match_all_kokkos(int groupbit_in, DAT::tdual_int_1d k_match_in)
+{
+  groupbit = groupbit_in;
+  boxremap.capture(domain);
+  d_match = k_match_in.template view<DeviceType>();
+  auto execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  atomKK->sync(execution_space, X_MASK | MASK_MASK);
+  d_x = atomKK->k_x.view<DeviceType>();
+  d_mask = atomKK->k_mask.view<DeviceType>();
+  int nlocal = atom->nlocal;
+
+  copymode = 1;
+  Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagRegEllipsoidMatchAll>(0,nlocal),*this);
+  copymode = 0;
+  k_match_in.template modify<DeviceType>();
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void RegEllipsoidKokkos<DeviceType>::operator()(TagRegEllipsoidMatchAll, const int &i) const {
+  if (d_mask[i] & groupbit) {
+    KK_FLOAT x_tmp = d_x(i,0);
+    KK_FLOAT y_tmp = d_x(i,1);
+    KK_FLOAT z_tmp = d_x(i,2);
+    d_match[i] = match_kokkos(static_cast<double>(x_tmp),static_cast<double>(y_tmp),static_cast<double>(z_tmp));
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+namespace LAMMPS_NS {
+template class RegEllipsoidKokkos<LMPDeviceType>;
+#ifdef LMP_KOKKOS_GPU
+template class RegEllipsoidKokkos<LMPHostType>;
+#endif
+}
+
diff --git a/src/KOKKOS/region_ellipsoid_kokkos.h b/src/KOKKOS/region_ellipsoid_kokkos.h
new file mode 100644
index 00000000000..5b5550392f8
--- /dev/null
+++ b/src/KOKKOS/region_ellipsoid_kokkos.h
@@ -0,0 +1,149 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef REGION_CLASS
+// clang-format off
+RegionStyle(ellipsoid/kk,RegEllipsoidKokkos<LMPDeviceType>);
+RegionStyle(ellipsoid/kk/device,RegEllipsoidKokkos<LMPDeviceType>);
+RegionStyle(ellipsoid/kk/host,RegEllipsoidKokkos<LMPHostType>);
+// clang-format on
+#else
+
+// clang-format off
+#ifndef LMP_REGION_ELLIPSOID_KOKKOS_H
+#define LMP_REGION_ELLIPSOID_KOKKOS_H
+
+#include "region_ellipsoid.h"
+
+#include "kokkos_base.h"
+#include "kokkos_type.h"
+#include "region_remap_kokkos.h"
+
+namespace LAMMPS_NS {
+
+struct TagRegEllipsoidMatchAll{};
+
+// device-side region matching only: fix wall/region/kk additionally needs
+// the surface contact machinery (cf. region block/kk), which is not ported
+
+template<class DeviceType>
+class RegEllipsoidKokkos : public RegEllipsoid, public KokkosBase {
+ public:
+  typedef DeviceType device_type;
+  typedef ArrayTypes<DeviceType> AT;
+
+  RegEllipsoidKokkos(class LAMMPS *, int, char **);
+  void init() override;
+
+  void match_all_kokkos(int, DAT::tdual_int_1d) override;
+
+  void prematch() override
+  {
+    Region::prematch();
+    boxremap.capture(domain);
+  }
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagRegEllipsoidMatchAll, const int&) const;
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  int match_kokkos(double x, double y, double z) const
+  {
+    boxremap.remap(x,y,z);
+    if (dynamic) inverse_transform(x,y,z);
+    if (openflag) return 1;
+    return !(k_inside(x,y,z) ^ interior);
+  }
+
+
+ private:
+  int groupbit;
+  int dimension;             // cached domain->dimension: a device kernel
+                             // cannot dereference the Domain pointer
+  RegionRemapKokkos boxremap;
+  typename AT::t_int_1d d_match;
+  typename AT::t_kkfloat_1d_3_lr_randomread d_x;
+  typename AT::t_int_1d_randomread d_mask;
+
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  int k_inside(double x, double y, double z) const
+  {
+    if (dimension == 3) {
+      double delx = b * c * (x - xc);
+      double dely = a * c * (y - yc);
+      double delz = a * b * (z - zc);
+      double r = delx * delx + dely * dely + delz * delz;
+      double rc = a * a * b * b * c * c;
+      if (r <= rc) return 1;
+    } else {
+      double delx = b * (x - xc);
+      double dely = a * (y - yc);
+      double r = delx * delx + dely * dely;
+      double rc = a * a * b * b;
+      if (r <= rc) return 1;
+    }
+    return 0;
+
+  }
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void inverse_transform(double &x, double &y, double &z) const
+  {
+    if (moveflag) {
+      x -= dx;
+      y -= dy;
+      z -= dz;
+    }
+    if (rotateflag) rotate(x,y,z,-theta);
+  }
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void rotate(double &x, double &y, double &z, double angle) const
+  {
+    double va[3],vb[3],vc[3],vd[3],disp[3];
+
+    double sine = sin(angle);
+    double cosine = cos(angle);
+    vd[0] = x - point[0];
+    vd[1] = y - point[1];
+    vd[2] = z - point[2];
+    double x0dotr = vd[0]*runit[0] + vd[1]*runit[1] + vd[2]*runit[2];
+    vc[0] = x0dotr * runit[0];
+    vc[1] = x0dotr * runit[1];
+    vc[2] = x0dotr * runit[2];
+    va[0] = vd[0] - vc[0];
+    va[1] = vd[1] - vc[1];
+    va[2] = vd[2] - vc[2];
+    vb[0] = runit[1]*va[2] - runit[2]*va[1];
+    vb[1] = runit[2]*va[0] - runit[0]*va[2];
+    vb[2] = runit[0]*va[1] - runit[1]*va[0];
+    disp[0] = va[0]*cosine  + vb[0]*sine;
+    disp[1] = va[1]*cosine  + vb[1]*sine;
+    disp[2] = va[2]*cosine  + vb[2]*sine;
+    x = point[0] + vc[0] + disp[0];
+    y = point[1] + vc[1] + disp[1];
+    z = point[2] + vc[2] + disp[2];
+  }
+
+};
+
+}
+
+#endif
+#endif
diff --git a/src/KOKKOS/region_plane_kokkos.cpp b/src/KOKKOS/region_plane_kokkos.cpp
new file mode 100644
index 00000000000..40919764dc5
--- /dev/null
+++ b/src/KOKKOS/region_plane_kokkos.cpp
@@ -0,0 +1,72 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "region_plane_kokkos.h"
+
+#include "atom_kokkos.h"
+#include "atom_masks.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+RegPlaneKokkos<DeviceType>::RegPlaneKokkos(LAMMPS *lmp, int narg, char **arg)
+  : RegPlane(lmp, narg, arg)
+{
+  atomKK = (AtomKokkos*) atom;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void RegPlaneKokkos<DeviceType>::match_all_kokkos(int groupbit_in, DAT::tdual_int_1d k_match_in)
+{
+  groupbit = groupbit_in;
+  boxremap.capture(domain);
+  d_match = k_match_in.template view<DeviceType>();
+  auto execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  atomKK->sync(execution_space, X_MASK | MASK_MASK);
+  d_x = atomKK->k_x.view<DeviceType>();
+  d_mask = atomKK->k_mask.view<DeviceType>();
+  int nlocal = atom->nlocal;
+
+  copymode = 1;
+  Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagRegPlaneMatchAll>(0,nlocal),*this);
+  copymode = 0;
+  k_match_in.template modify<DeviceType>();
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void RegPlaneKokkos<DeviceType>::operator()(TagRegPlaneMatchAll, const int &i) const {
+  if (d_mask[i] & groupbit) {
+    double x_tmp = static_cast<double>(d_x(i,0));
+    double y_tmp = static_cast<double>(d_x(i,1));
+    double z_tmp = static_cast<double>(d_x(i,2));
+    d_match[i] = match_kokkos(x_tmp,y_tmp,z_tmp);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+namespace LAMMPS_NS {
+template class RegPlaneKokkos<LMPDeviceType>;
+#ifdef LMP_KOKKOS_GPU
+template class RegPlaneKokkos<LMPHostType>;
+#endif
+}
diff --git a/src/KOKKOS/region_plane_kokkos.h b/src/KOKKOS/region_plane_kokkos.h
new file mode 100644
index 00000000000..49c65fb05d3
--- /dev/null
+++ b/src/KOKKOS/region_plane_kokkos.h
@@ -0,0 +1,132 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef REGION_CLASS
+// clang-format off
+RegionStyle(plane/kk,RegPlaneKokkos<LMPDeviceType>);
+RegionStyle(plane/kk/device,RegPlaneKokkos<LMPDeviceType>);
+RegionStyle(plane/kk/host,RegPlaneKokkos<LMPHostType>);
+// clang-format on
+#else
+
+// clang-format off
+#ifndef LMP_REGION_PLANE_KOKKOS_H
+#define LMP_REGION_PLANE_KOKKOS_H
+
+#include "region_plane.h"
+
+#include "kokkos_base.h"
+#include "kokkos_type.h"
+#include "region_remap_kokkos.h"
+
+namespace LAMMPS_NS {
+
+struct TagRegPlaneMatchAll{};
+
+// device-side region matching only: fix wall/region/kk additionally needs
+// the surface contact machinery (cf. region block/kk), which is not ported
+
+template<class DeviceType>
+class RegPlaneKokkos : public RegPlane, public KokkosBase {
+ public:
+  typedef DeviceType device_type;
+  typedef ArrayTypes<DeviceType> AT;
+
+  RegPlaneKokkos(class LAMMPS *, int, char **);
+
+  void match_all_kokkos(int, DAT::tdual_int_1d) override;
+
+  void prematch() override
+  {
+    Region::prematch();
+    boxremap.capture(domain);
+  }
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagRegPlaneMatchAll, const int&) const;
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  int match_kokkos(double x, double y, double z) const
+  {
+    boxremap.remap(x,y,z);
+    if (dynamic) inverse_transform(x,y,z);
+    if (openflag) return 1;
+    return !(k_inside(x,y,z) ^ interior);
+  }
+
+ private:
+  int groupbit;
+  RegionRemapKokkos boxremap;
+  typename AT::t_int_1d d_match;
+  typename AT::t_kkfloat_1d_3_lr_randomread d_x;
+  typename AT::t_int_1d_randomread d_mask;
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  int k_inside(double x, double y, double z) const
+  {
+    double dot = (x - xp) * normal[0] + (y - yp) * normal[1] + (z - zp) * normal[2];
+
+    if (dot >= 0.0) return 1;
+    return 0;
+  }
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void inverse_transform(double &x, double &y, double &z) const
+  {
+    if (moveflag) {
+      x -= dx;
+      y -= dy;
+      z -= dz;
+    }
+    if (rotateflag) rotate(x,y,z,-theta);
+  }
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void rotate(double &x, double &y, double &z, double angle) const
+  {
+    double a[3],b[3],c[3],d[3],disp[3];
+
+    double sine = sin(angle);
+    double cosine = cos(angle);
+    d[0] = x - point[0];
+    d[1] = y - point[1];
+    d[2] = z - point[2];
+    double x0dotr = d[0]*runit[0] + d[1]*runit[1] + d[2]*runit[2];
+    c[0] = x0dotr * runit[0];
+    c[1] = x0dotr * runit[1];
+    c[2] = x0dotr * runit[2];
+    a[0] = d[0] - c[0];
+    a[1] = d[1] - c[1];
+    a[2] = d[2] - c[2];
+    b[0] = runit[1]*a[2] - runit[2]*a[1];
+    b[1] = runit[2]*a[0] - runit[0]*a[2];
+    b[2] = runit[0]*a[1] - runit[1]*a[0];
+    disp[0] = a[0]*cosine  + b[0]*sine;
+    disp[1] = a[1]*cosine  + b[1]*sine;
+    disp[2] = a[2]*cosine  + b[2]*sine;
+    x = point[0] + c[0] + disp[0];
+    y = point[1] + c[1] + disp[1];
+    z = point[2] + c[2] + disp[2];
+  }
+
+};
+
+}
+
+#endif
+#endif
diff --git a/src/KOKKOS/region_prism_kokkos.cpp b/src/KOKKOS/region_prism_kokkos.cpp
new file mode 100644
index 00000000000..1f51b957b36
--- /dev/null
+++ b/src/KOKKOS/region_prism_kokkos.cpp
@@ -0,0 +1,72 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "region_prism_kokkos.h"
+
+#include "atom_kokkos.h"
+#include "atom_masks.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+RegPrismKokkos<DeviceType>::RegPrismKokkos(LAMMPS *lmp, int narg, char **arg)
+  : RegPrism(lmp, narg, arg)
+{
+  atomKK = (AtomKokkos*) atom;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void RegPrismKokkos<DeviceType>::match_all_kokkos(int groupbit_in, DAT::tdual_int_1d k_match_in)
+{
+  groupbit = groupbit_in;
+  boxremap.capture(domain);
+  d_match = k_match_in.template view<DeviceType>();
+  auto execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  atomKK->sync(execution_space, X_MASK | MASK_MASK);
+  d_x = atomKK->k_x.view<DeviceType>();
+  d_mask = atomKK->k_mask.view<DeviceType>();
+  int nlocal = atom->nlocal;
+
+  copymode = 1;
+  Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagRegPrismMatchAll>(0,nlocal),*this);
+  copymode = 0;
+  k_match_in.template modify<DeviceType>();
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+// NOLINTNEXTLINE
+KOKKOS_INLINE_FUNCTION
+void RegPrismKokkos<DeviceType>::operator()(TagRegPrismMatchAll, const int &i) const {
+  if (d_mask[i] & groupbit) {
+    double x_tmp = static_cast<double>(d_x(i,0));
+    double y_tmp = static_cast<double>(d_x(i,1));
+    double z_tmp = static_cast<double>(d_x(i,2));
+    d_match[i] = match_kokkos(x_tmp,y_tmp,z_tmp);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+namespace LAMMPS_NS {
+template class RegPrismKokkos<LMPDeviceType>;
+#ifdef LMP_KOKKOS_GPU
+template class RegPrismKokkos<LMPHostType>;
+#endif
+}
diff --git a/src/KOKKOS/region_prism_kokkos.h b/src/KOKKOS/region_prism_kokkos.h
new file mode 100644
index 00000000000..c7e3dfa08c8
--- /dev/null
+++ b/src/KOKKOS/region_prism_kokkos.h
@@ -0,0 +1,134 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef REGION_CLASS
+// clang-format off
+RegionStyle(prism/kk,RegPrismKokkos<LMPDeviceType>);
+RegionStyle(prism/kk/device,RegPrismKokkos<LMPDeviceType>);
+RegionStyle(prism/kk/host,RegPrismKokkos<LMPHostType>);
+// clang-format on
+#else
+
+// clang-format off
+#ifndef LMP_REGION_PRISM_KOKKOS_H
+#define LMP_REGION_PRISM_KOKKOS_H
+
+#include "region_prism.h"
+
+#include "kokkos_base.h"
+#include "kokkos_type.h"
+#include "region_remap_kokkos.h"
+
+namespace LAMMPS_NS {
+
+struct TagRegPrismMatchAll{};
+
+// device-side region matching only: fix wall/region/kk additionally needs
+// the surface contact machinery (cf. region block/kk), which is not ported
+
+template<class DeviceType>
+class RegPrismKokkos : public RegPrism, public KokkosBase {
+ public:
+  typedef DeviceType device_type;
+  typedef ArrayTypes<DeviceType> AT;
+
+  RegPrismKokkos(class LAMMPS *, int, char **);
+
+  void match_all_kokkos(int, DAT::tdual_int_1d) override;
+
+  void prematch() override
+  {
+    Region::prematch();
+    boxremap.capture(domain);
+  }
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagRegPrismMatchAll, const int&) const;
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  int match_kokkos(double x, double y, double z) const
+  {
+    boxremap.remap(x,y,z);
+    if (dynamic) inverse_transform(x,y,z);
+    if (openflag) return 1;
+    return !(k_inside(x,y,z) ^ interior);
+  }
+
+ private:
+  int groupbit;
+  RegionRemapKokkos boxremap;
+  typename AT::t_int_1d d_match;
+  typename AT::t_kkfloat_1d_3_lr_randomread d_x;
+  typename AT::t_int_1d_randomread d_mask;
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  int k_inside(double x, double y, double z) const
+  {
+    double da = hinv[0][0] * (x - xlo) + hinv[0][1] * (y - ylo) + hinv[0][2] * (z - zlo);
+    double db = hinv[1][1] * (y - ylo) + hinv[1][2] * (z - zlo);
+    double dc = hinv[2][2] * (z - zlo);
+
+    if (da >= 0.0 && da <= 1.0 && db >= 0.0 && db <= 1.0 && dc >= 0.0 && dc <= 1.0) return 1;
+    return 0;
+  }
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void inverse_transform(double &x, double &y, double &z) const
+  {
+    if (moveflag) {
+      x -= dx;
+      y -= dy;
+      z -= dz;
+    }
+    if (rotateflag) rotate(x,y,z,-theta);
+  }
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void rotate(double &x, double &y, double &z, double angle) const
+  {
+    double a[3],b[3],c[3],d[3],disp[3];
+
+    double sine = sin(angle);
+    double cosine = cos(angle);
+    d[0] = x - point[0];
+    d[1] = y - point[1];
+    d[2] = z - point[2];
+    double x0dotr = d[0]*runit[0] + d[1]*runit[1] + d[2]*runit[2];
+    c[0] = x0dotr * runit[0];
+    c[1] = x0dotr * runit[1];
+    c[2] = x0dotr * runit[2];
+    a[0] = d[0] - c[0];
+    a[1] = d[1] - c[1];
+    a[2] = d[2] - c[2];
+    b[0] = runit[1]*a[2] - runit[2]*a[1];
+    b[1] = runit[2]*a[0] - runit[0]*a[2];
+    b[2] = runit[0]*a[1] - runit[1]*a[0];
+    disp[0] = a[0]*cosine  + b[0]*sine;
+    disp[1] = a[1]*cosine  + b[1]*sine;
+    disp[2] = a[2]*cosine  + b[2]*sine;
+    x = point[0] + c[0] + disp[0];
+    y = point[1] + c[1] + disp[1];
+    z = point[2] + c[2] + disp[2];
+  }
+
+};
+
+}
+
+#endif
+#endif
diff --git a/src/KOKKOS/region_remap_kokkos.h b/src/KOKKOS/region_remap_kokkos.h
new file mode 100644
index 00000000000..141d8ff0605
--- /dev/null
+++ b/src/KOKKOS/region_remap_kokkos.h
@@ -0,0 +1,109 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+// clang-format off
+#ifndef LMP_REGION_REMAP_KOKKOS_H
+#define LMP_REGION_REMAP_KOKKOS_H
+
+#include "domain.h"
+
+#include "kokkos_type.h"
+
+namespace LAMMPS_NS {
+
+// device-side equivalent of the Domain::remap() call in Region::match()
+// and Region::surface(): positions must be wrapped back into the periodic
+// box before region matching.  The struct is a plain-data member of the
+// region classes and is copied to the device with the region functor, so
+// capture() must be called on the host (from prematch() and
+// match_all_kokkos()) before launching any kernel that uses remap().
+
+struct RegionRemapKokkos {
+  int triclinic;
+  int xperiodic, yperiodic, zperiodic;
+  double boxlo[3], boxhi[3], prd[3];
+  double boxlo_lamda[3], boxhi_lamda[3], prd_lamda[3];
+  double h[6], h_inv[6];
+
+  void capture(Domain *domain)
+  {
+    triclinic = domain->triclinic;
+    xperiodic = domain->xperiodic;
+    yperiodic = domain->yperiodic;
+    zperiodic = domain->zperiodic;
+    for (int i = 0; i < 3; i++) {
+      boxlo[i] = domain->boxlo[i];
+      boxhi[i] = domain->boxhi[i];
+      prd[i] = domain->prd[i];
+      boxlo_lamda[i] = domain->boxlo_lamda[i];
+      boxhi_lamda[i] = domain->boxhi_lamda[i];
+      prd_lamda[i] = domain->prd_lamda[i];
+    }
+    for (int i = 0; i < 6; i++) {
+      h[i] = domain->h[i];
+      h_inv[i] = domain->h_inv[i];
+    }
+  }
+
+// NOLINTNEXTLINE
+  KOKKOS_INLINE_FUNCTION
+  void remap(double &x, double &y, double &z) const
+  {
+    double coord[3];
+
+    if (triclinic == 0) {
+      coord[0] = x; coord[1] = y; coord[2] = z;
+    } else {
+      const double dx = x - boxlo[0];
+      const double dy = y - boxlo[1];
+      const double dz = z - boxlo[2];
+      coord[0] = h_inv[0]*dx + h_inv[5]*dy + h_inv[4]*dz;
+      coord[1] = h_inv[1]*dy + h_inv[3]*dz;
+      coord[2] = h_inv[2]*dz;
+    }
+
+    const double *lo = (triclinic == 0) ? boxlo : boxlo_lamda;
+    const double *hi = (triclinic == 0) ? boxhi : boxhi_lamda;
+    const double *period = (triclinic == 0) ? prd : prd_lamda;
+
+    if (xperiodic) {
+      while (coord[0] < lo[0]) coord[0] += period[0];
+      while (coord[0] >= hi[0]) coord[0] -= period[0];
+      if (coord[0] < lo[0]) coord[0] = lo[0];
+    }
+
+    if (yperiodic) {
+      while (coord[1] < lo[1]) coord[1] += period[1];
+      while (coord[1] >= hi[1]) coord[1] -= period[1];
+      if (coord[1] < lo[1]) coord[1] = lo[1];
+    }
+
+    if (zperiodic) {
+      while (coord[2] < lo[2]) coord[2] += period[2];
+      while (coord[2] >= hi[2]) coord[2] -= period[2];
+      if (coord[2] < lo[2]) coord[2] = lo[2];
+    }
+
+    if (triclinic == 0) {
+      x = coord[0]; y = coord[1]; z = coord[2];
+    } else {
+      x = h[0]*coord[0] + h[5]*coord[1] + h[4]*coord[2] + boxlo[0];
+      y = h[1]*coord[1] + h[3]*coord[2] + boxlo[1];
+      z = h[2]*coord[2] + boxlo[2];
+    }
+  }
+};
+
+}
+
+#endif
diff --git a/src/KOKKOS/region_sphere_kokkos.cpp b/src/KOKKOS/region_sphere_kokkos.cpp
index b279891e1ba..d7243055f0e 100644
--- a/src/KOKKOS/region_sphere_kokkos.cpp
+++ b/src/KOKKOS/region_sphere_kokkos.cpp
@@ -20,7 +20,6 @@
 
 #include "atom_kokkos.h"
 #include "atom_masks.h"
-#include "memory_kokkos.h"
 
 using namespace LAMMPS_NS;
 
@@ -31,16 +30,6 @@ RegSphereKokkos<DeviceType>::RegSphereKokkos(LAMMPS *lmp, int narg, char **arg)
   : RegSphere(lmp, narg, arg)
 {
   atomKK = (AtomKokkos*) atom;
-  memoryKK->create_kokkos(d_contact,1,"region_sphere:d_contact");
-}
-
-/* ---------------------------------------------------------------------- */
-
-template<class DeviceType>
-RegSphereKokkos<DeviceType>::~RegSphereKokkos()
-{
-  if (copymode) return;
-  memoryKK->destroy_kokkos(d_contact);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -49,6 +38,7 @@ template<class DeviceType>
 void RegSphereKokkos<DeviceType>::match_all_kokkos(int groupbit_in, DAT::tdual_int_1d k_match_in)
 {
   groupbit = groupbit_in;
+  boxremap.capture(domain);
   d_match = k_match_in.template view<DeviceType>();
   auto execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
   atomKK->sync(execution_space, X_MASK | MASK_MASK);
diff --git a/src/KOKKOS/region_sphere_kokkos.h b/src/KOKKOS/region_sphere_kokkos.h
index bde0a9f6193..2677b908a61 100644
--- a/src/KOKKOS/region_sphere_kokkos.h
+++ b/src/KOKKOS/region_sphere_kokkos.h
@@ -27,6 +27,7 @@ RegionStyle(sphere/kk/host,RegSphereKokkos<LMPHostType>);
 
 #include "kokkos_base.h"
 #include "kokkos_type.h"
+#include "region_remap_kokkos.h"
 
 namespace LAMMPS_NS {
 
@@ -40,11 +41,21 @@ class RegSphereKokkos : public RegSphere, public KokkosBase  {
   typedef DeviceType device_type;
   typedef ArrayTypes<DeviceType> AT;
 
+  // maximum number of contacts a particle can have with this region, i.e. the
+  // length of the contact list the caller has to provide.  matches RegSphere::cmax
+
+  static constexpr int MAXCONTACT = 1;
+
   RegSphereKokkos(class LAMMPS *, int, char **);
-  ~RegSphereKokkos() override;
 
   void match_all_kokkos(int, DAT::tdual_int_1d) override;
 
+  void prematch() override
+  {
+    Region::prematch();
+    boxremap.capture(domain);
+  }
+
 // NOLINTNEXTLINE
   KOKKOS_INLINE_FUNCTION
   void operator()(TagRegSphereMatchAll, const int&) const;
@@ -53,6 +64,7 @@ class RegSphereKokkos : public RegSphere, public KokkosBase  {
   KOKKOS_INLINE_FUNCTION
   int match_kokkos(double x, double y, double z) const
   {
+    boxremap.remap(x,y,z);
     if (dynamic) inverse_transform(x,y,z);
     if (openflag) return 1;
     return !(k_inside(x,y,z) ^ interior);
@@ -60,12 +72,14 @@ class RegSphereKokkos : public RegSphere, public KokkosBase  {
 
 // NOLINTNEXTLINE
   KOKKOS_INLINE_FUNCTION
-  int surface_kokkos(double x, double y, double z, double cutoff)
+  int surface_kokkos(double x, double y, double z, double cutoff, Contact *contact) const
   {
     int ncontact;
     double xs, ys, zs;
     double xnear[3], xorig[3];
 
+    boxremap.remap(x, y, z);
+
     xorig[0] = x; xorig[1] = y; xorig[2] = z;
     if (dynamic)
       inverse_transform(x, y, z);
@@ -73,41 +87,43 @@ class RegSphereKokkos : public RegSphere, public KokkosBase  {
     xnear[0] = x; xnear[1] = y; xnear[2] = z;
 
     if (!openflag) {
-      if (interior) ncontact = surface_interior_kokkos(xnear, cutoff);
+      if (interior) ncontact = surface_interior_kokkos(xnear, cutoff, contact);
     else
-      ncontact = surface_exterior_kokkos(xnear, cutoff);
+      ncontact = surface_exterior_kokkos(xnear, cutoff, contact);
     } else {
-      // one of surface_int/ext() will return 0
-      // so no need to worry about offset of contact indices
-      ncontact = surface_exterior_kokkos(xnear, cutoff) + surface_interior_kokkos(xnear, cutoff);
+      // most of the time, one of surface_int/ext() will return 0
+      //   however, when exactly on top of a periodic boundary
+      //   both could return 1, so run exterior then interior
+      ncontact = surface_exterior_kokkos(xnear, cutoff, contact);
+      if (ncontact == 0) ncontact = surface_interior_kokkos(xnear, cutoff, contact);
     }
 
     if (rotateflag && ncontact) {
       for (int i = 0; i < ncontact; i++) {
-        xs = xnear[0] - d_contact[i].delx;
-        ys = xnear[1] - d_contact[i].dely;
-        zs = xnear[2] - d_contact[i].delz;
+        xs = xnear[0] - contact[i].delx;
+        ys = xnear[1] - contact[i].dely;
+        zs = xnear[2] - contact[i].delz;
         forward_transform(xs, ys, zs);
-        d_contact[i].delx = xorig[0] - xs;
-        d_contact[i].dely = xorig[1] - ys;
-        d_contact[i].delz = xorig[2] - zs;
+        contact[i].delx = xorig[0] - xs;
+        contact[i].dely = xorig[1] - ys;
+        contact[i].delz = xorig[2] - zs;
       }
     }
 
     return ncontact;
   }
 
-  Kokkos::View<Contact*, DeviceType> d_contact;
 
  private:
   int groupbit;
+  RegionRemapKokkos boxremap;
   typename AT::t_int_1d d_match;
   typename AT::t_kkfloat_1d_3_lr_randomread d_x;
   typename AT::t_int_1d_randomread d_mask;
 
 // NOLINTNEXTLINE
   KOKKOS_INLINE_FUNCTION
-  int surface_interior_kokkos(double *x, double cutoff)
+  int surface_interior_kokkos(double *x, double cutoff, Contact *contact) const
   {
     double delx = x[0] - xc;
     double dely = x[1] - yc;
@@ -117,13 +133,13 @@ class RegSphereKokkos : public RegSphere, public KokkosBase  {
 
     double delta = radius - r;
     if (delta < cutoff) {
-      d_contact[0].r = delta;
-      d_contact[0].delx = delx * (1.0 - radius / r);
-      d_contact[0].dely = dely * (1.0 - radius / r);
-      d_contact[0].delz = delz * (1.0 - radius / r);
-      d_contact[0].radius = -radius;
-      d_contact[0].iwall = 0;
-      d_contact[0].varflag = 1;
+      contact[0].r = delta;
+      contact[0].delx = delx * (1.0 - radius / r);
+      contact[0].dely = dely * (1.0 - radius / r);
+      contact[0].delz = delz * (1.0 - radius / r);
+      contact[0].radius = -radius;
+      contact[0].iwall = 0;
+      contact[0].varflag = 1;
       return 1;
     }
     return 0;
@@ -131,7 +147,7 @@ class RegSphereKokkos : public RegSphere, public KokkosBase  {
 
 // NOLINTNEXTLINE
   KOKKOS_INLINE_FUNCTION
-  int surface_exterior_kokkos(double *x, double cutoff)
+  int surface_exterior_kokkos(double *x, double cutoff, Contact *contact) const
   {
     double delx = x[0] - xc;
     double dely = x[1] - yc;
@@ -141,13 +157,13 @@ class RegSphereKokkos : public RegSphere, public KokkosBase  {
 
     double delta = r - radius;
     if (delta < cutoff) {
-      d_contact[0].r = delta;
-      d_contact[0].delx = delx * (1.0 - radius / r);
-      d_contact[0].dely = dely * (1.0 - radius / r);
-      d_contact[0].delz = delz * (1.0 - radius / r);
-      d_contact[0].radius = radius;
-      d_contact[0].iwall = 0;
-      d_contact[0].varflag = 1;
+      contact[0].r = delta;
+      contact[0].delx = delx * (1.0 - radius / r);
+      contact[0].dely = dely * (1.0 - radius / r);
+      contact[0].delz = delz * (1.0 - radius / r);
+      contact[0].radius = radius;
+      contact[0].iwall = 0;
+      contact[0].varflag = 1;
       return 1;
     }
     return 0;
@@ -155,16 +171,16 @@ class RegSphereKokkos : public RegSphere, public KokkosBase  {
 
 // NOLINTNEXTLINE
   KOKKOS_INLINE_FUNCTION
-  void add_contact(int n, double *x, double xp, double yp, double zp)
+  void add_contact(int n, double *x, double xp, double yp, double zp, Contact *contact) const
   {
     double delx = x[0] - xp;
     double dely = x[1] - yp;
     double delz = x[2] - zp;
-    d_contact[n].r = sqrt(delx * delx + dely * dely + delz * delz);
-    d_contact[n].radius = 0;
-    d_contact[n].delx = delx;
-    d_contact[n].dely = dely;
-    d_contact[n].delz = delz;
+    contact[n].r = sqrt(delx * delx + dely * dely + delz * delz);
+    contact[n].radius = 0;
+    contact[n].delx = delx;
+    contact[n].dely = dely;
+    contact[n].delz = delz;
   }
 
 // NOLINTNEXTLINE
diff --git a/src/KOKKOS/remap_kokkos.cpp b/src/KOKKOS/remap_kokkos.cpp
index 346e40123ab..d0c6d5fa6b0 100644
--- a/src/KOKKOS/remap_kokkos.cpp
+++ b/src/KOKKOS/remap_kokkos.cpp
@@ -130,7 +130,13 @@ void RemapKokkos<DeviceType>::remap_3d_kokkos(typename FFT_AT::t_FFT_SCALAR_1d d
   // use point-to-point communication
 
   if (!plan->usecollective) {
-    int i,isend,irecv;
+    int isend,irecv;
+
+    // with GPU-aware MPI the receives land in device memory directly, so the
+    // kernels of the previous call that read that buffer have to be finished
+    // before MPI is allowed to write into it
+
+    if (plan->usegpu_aware) Kokkos::fence();
 
     for (irecv = 0; irecv < plan->nrecv; irecv++) {
       FFT_SCALAR* scratch = v_scratch + plan->recv_bufloc[irecv];
@@ -153,8 +159,17 @@ void RemapKokkos<DeviceType>::remap_3d_kokkos(typename FFT_AT::t_FFT_SCALAR_1d d
                   &plan->packplan[isend]);
       }
 
-      if (!plan->usegpu_aware)
-        Kokkos::deep_copy(plan->h_sendbuf,plan->d_sendbuf);
+      if (!plan->usegpu_aware) {
+        // copy only this message's stretch to the host: with non-blocking
+        // sends the earlier stretches may still be read by their MPI_Isend
+        const int lo = plan->usenonblocking ? plan->send_bufloc[isend] : 0;
+        const auto range = std::make_pair(lo,lo + plan->send_size[isend]);
+        Kokkos::deep_copy(Kokkos::subview(plan->h_sendbuf,range),
+                          Kokkos::subview(plan->d_sendbuf,range));
+      } else {
+        // the pack kernel has to be finished before MPI reads the device buffer
+        Kokkos::fence();
+      }
 
       if (plan->usenonblocking) {
         MPI_Isend(v_sendbuf + plan->send_bufloc[isend],plan->send_size[isend],MPI_FFT_SCALAR,
@@ -183,23 +198,27 @@ void RemapKokkos<DeviceType>::remap_3d_kokkos(typename FFT_AT::t_FFT_SCALAR_1d d
     }
 
     // unpack all messages from scratch -> out
+    // all receives share one scratch buffer, so every one of them has to
+    // have landed before that buffer is copied to the device and unpacked;
+    // copying inside a MPI_Waitany loop would copy stretches other receives
+    // are still writing into
 
-    for (i = 0; i < plan->nrecv; i++) {
-      MPI_Waitany(plan->nrecv,plan->request,&irecv,MPI_STATUS_IGNORE);
+    MPI_Waitall(plan->nrecv,plan->request,MPI_STATUSES_IGNORE);
 
+    if (!plan->usegpu_aware)
+      Kokkos::deep_copy(d_scratch,plan->h_scratch);
+
+    for (irecv = 0; irecv < plan->nrecv; irecv++) {
       int scratch_offset = plan->recv_bufloc[irecv];
       int out_offset = plan->recv_offset[irecv];
 
-      if (!plan->usegpu_aware)
-        Kokkos::deep_copy(d_scratch,plan->h_scratch);
-
       plan->unpack(d_scratch,scratch_offset,
                    d_out,out_offset,&plan->unpackplan[irecv]);
     }
 
     if (plan->usenonblocking) {
       // finally, wait for all Isends to be done
-      MPI_Waitall(plan->nsend,plan->isend_reqs,MPI_STATUS_IGNORE);
+      MPI_Waitall(plan->nsend,plan->isend_reqs,MPI_STATUSES_IGNORE);
     }
   } else {
     if (plan->commringlen > 0) {
diff --git a/src/KOKKOS/verlet_kokkos.cpp b/src/KOKKOS/verlet_kokkos.cpp
index fbabd6c2bb0..140723963f5 100644
--- a/src/KOKKOS/verlet_kokkos.cpp
+++ b/src/KOKKOS/verlet_kokkos.cpp
@@ -62,6 +62,38 @@ struct Zero {
   }
 };
 
+/* ----------------------------------------------------------------------
+   zero count entries of a per-atom array on both host sides, from first
+
+   the loops that zero the device copy leave the host side alone.  A style
+   that runs on the host adds its forces into the Kokkos host view, and a
+   style without KOKKOS support adds into the plain LAMMPS array behind it,
+   so whatever either of them added last step is still there and is counted
+   again when the two sides are brought together.  Each call takes the same
+   range as the device loop it goes with, so that the atoms the plain code
+   leaves alone -- those outside an include group -- are left alone here too.
+
+   needed says whether any force style runs on the host side at all, see
+   host_force_styles().  When none does, nothing accumulates into the host
+   copies and nothing reads them without syncing them from the (zeroed)
+   device copy first, so the pass over them is skipped: on a GPU it would
+   otherwise write the whole host force array twice on every step.
+------------------------------------------------------------------------- */
+
+template<class View>
+static void zero_host_view(const View &v, int first, int count)
+{
+  Kokkos::parallel_for(Kokkos::RangePolicy<LMPHostType>(first,first+count),Zero<View>(v));
+}
+
+template<class DualView>
+static void zero_host(const DualView &k, int first, int count, int needed)
+{
+  if (!needed || (count <= 0)) return;
+  zero_host_view(k.view_hostkk(),first,count);
+  zero_host_view(k.view_host(),first,count);
+}
+
 /* ---------------------------------------------------------------------- */
 
 VerletKokkos::VerletKokkos(LAMMPS *lmp, int narg, char **arg) :
@@ -385,53 +417,10 @@ void VerletKokkos::run(int n)
     bool execute_on_host = false;
     uint64_t datamask_read_host = 0;
     uint64_t datamask_exclude = 0;
-    int allow_overlap = lmp->kokkos->allow_overlap;
 
-    if (allow_overlap && atomKK->k_f.view_hostkk().data() != atomKK->k_f.view_device().data()) {
+    if (overlap_possible()) {
       datamask_exclude = (F_MASK | ENERGY_MASK | VIRIAL_MASK);
-
-      if (pair_compute_flag) {
-        if (force->pair->execution_space == HostKK ||
-            force->pair->execution_space == Host) {
-          execute_on_host = true;
-          datamask_read_host |= force->pair->datamask_read;
-        }
-      }
-      if (atomKK->molecular && force->bond) {
-        if (force->bond->execution_space == HostKK ||
-            force->bond->execution_space == Host) {
-          execute_on_host = true;
-          datamask_read_host |= force->bond->datamask_read;
-        }
-      }
-      if (atomKK->molecular && force->angle) {
-        if (force->angle->execution_space == HostKK ||
-            force->angle->execution_space == Host) {
-          execute_on_host = true;
-          datamask_read_host |= force->angle->datamask_read;
-        }
-      }
-      if (atomKK->molecular && force->dihedral) {
-        if (force->dihedral->execution_space == HostKK ||
-            force->dihedral->execution_space == Host) {
-          execute_on_host = true;
-          datamask_read_host |= force->dihedral->datamask_read;
-        }
-      }
-      if (atomKK->molecular && force->improper) {
-        if (force->improper->execution_space == HostKK ||
-            force->improper->execution_space == Host) {
-          execute_on_host = true;
-          datamask_read_host |= force->improper->datamask_read;
-        }
-      }
-      if (kspace_compute_flag) {
-        if (force->kspace->execution_space == HostKK ||
-            force->kspace->execution_space == Host) {
-          execute_on_host = true;
-          datamask_read_host |= force->kspace->datamask_read;
-        }
-      }
+      execute_on_host = host_force_styles(&datamask_read_host);
     }
 
     // when a non-KOKKOS style runs inside a KOKKOS run, enable auto_sync for
@@ -442,11 +431,13 @@ void VerletKokkos::run(int n)
     if (pair_compute_flag) {
       int prev_auto_sync = lmp->kokkos->auto_sync;
       if (!force->pair->kokkosable) lmp->kokkos->auto_sync = 1;
-      atomKK->sync(force->pair->execution_space,force->pair->datamask_read);
+      // the masked form only: the mask is the plain one when nothing is
+      // excluded, and syncing or claiming the full one first would put the
+      // force array back in play exactly where the overlap path is trying to
+      // keep it out
       atomKK->sync(force->pair->execution_space,~(~force->pair->datamask_read|datamask_exclude));
       force->pair->compute(eflag,vflag);
       lmp->kokkos->auto_sync = prev_auto_sync;
-      atomKK->modified(force->pair->execution_space,force->pair->datamask_modify);
       atomKK->modified(force->pair->execution_space,~(~force->pair->datamask_modify|datamask_exclude));
       timer->stamp(Timer::PAIR);
     }
@@ -577,6 +568,21 @@ void VerletKokkos::force_clear()
   atomKK->k_f.clear_sync_state(); // ignore host forces/torques since device views
   atomKK->k_torque.clear_sync_state(); //   will be cleared below
 
+  // the SPIN forces below are overwritten in the same way, so their host side
+  // has to be released here as well -- without this a host side left claimed
+  // from the setup is still claimed when the device side is claimed below, and
+  // the two disagree with nothing to say which one is current
+
+  if (extraflag) {
+    atomKK->k_fm.clear_sync_state();
+    atomKK->k_fm_long.clear_sync_state();
+  }
+
+  // the host sides only need clearing when a force style accumulates into
+  // them, see zero_host() and host_force_styles()
+
+  const int clear_host = host_force_styles();
+
   // clear force on all particles
   // if either newton flag is set, also include ghosts
   // when using threads always clear all forces.
@@ -586,10 +592,12 @@ void VerletKokkos::force_clear()
     if (force->newton) nall += atomKK->nghost;
 
     Kokkos::parallel_for(nall, Zero<DAT::t_kkacc_1d_3>(atomKK->k_f.view_device()));
+    zero_host(atomKK->k_f,0,nall,clear_host);
     atomKK->modified(Device,F_MASK);
 
     if (torqueflag) {
       Kokkos::parallel_for(nall, Zero<DAT::t_kkacc_1d_3>(atomKK->k_torque.view_device()));
+      zero_host(atomKK->k_torque,0,nall,clear_host);
       atomKK->modified(Device,TORQUE_MASK);
     }
 
@@ -597,8 +605,10 @@ void VerletKokkos::force_clear()
 
     if (extraflag) {
       Kokkos::parallel_for(nall, Zero<DAT::t_kkacc_1d_3>(atomKK->k_fm.view_device()));
+      zero_host(atomKK->k_fm,0,nall,clear_host);
       atomKK->modified(Device,FM_MASK);
       Kokkos::parallel_for(nall, Zero<DAT::t_kkacc_1d_3>(atomKK->k_fm_long.view_device()));
+      zero_host(atomKK->k_fm_long,0,nall,clear_host);
       atomKK->modified(Device,FML_MASK);
     }
 
@@ -608,10 +618,12 @@ void VerletKokkos::force_clear()
 
   } else {
     Kokkos::parallel_for(atomKK->nfirst, Zero<DAT::t_kkacc_1d_3>(atomKK->k_f.view_device()));
+    zero_host(atomKK->k_f,0,atomKK->nfirst,clear_host);
     atomKK->modified(Device,F_MASK);
 
     if (torqueflag) {
       Kokkos::parallel_for(atomKK->nfirst, Zero<DAT::t_kkacc_1d_3>(atomKK->k_torque.view_device()));
+      zero_host(atomKK->k_torque,0,atomKK->nfirst,clear_host);
       atomKK->modified(Device,TORQUE_MASK);
     }
 
@@ -619,18 +631,22 @@ void VerletKokkos::force_clear()
 
     if (extraflag) {
       Kokkos::parallel_for(atomKK->nfirst, Zero<DAT::t_kkacc_1d_3>(atomKK->k_fm.view_device()));
+      zero_host(atomKK->k_fm,0,atomKK->nfirst,clear_host);
       atomKK->modified(Device,FM_MASK);
       Kokkos::parallel_for(atomKK->nfirst, Zero<DAT::t_kkacc_1d_3>(atomKK->k_fm_long.view_device()));
+      zero_host(atomKK->k_fm_long,0,atomKK->nfirst,clear_host);
       atomKK->modified(Device,FML_MASK);
     }
 
     if (force->newton) {
       auto range = Kokkos::RangePolicy<LMPDeviceType>(atomKK->nlocal, atomKK->nlocal + atomKK->nghost);
       Kokkos::parallel_for(range, Zero<DAT::t_kkacc_1d_3>(atomKK->k_f.view_device()));
+      zero_host(atomKK->k_f,atomKK->nlocal,atomKK->nghost,clear_host);
       atomKK->modified(Device,F_MASK);
 
       if (torqueflag) {
         Kokkos::parallel_for(range, Zero<DAT::t_kkacc_1d_3>(atomKK->k_torque.view_device()));
+        zero_host(atomKK->k_torque,atomKK->nlocal,atomKK->nghost,clear_host);
         atomKK->modified(Device,TORQUE_MASK);
       }
 
@@ -638,14 +654,65 @@ void VerletKokkos::force_clear()
 
       if (extraflag) {
         Kokkos::parallel_for(range, Zero<DAT::t_kkacc_1d_3>(atomKK->k_fm.view_device()));
+        zero_host(atomKK->k_fm,atomKK->nlocal,atomKK->nghost,clear_host);
         atomKK->modified(Device,FM_MASK);
         Kokkos::parallel_for(range, Zero<DAT::t_kkacc_1d_3>(atomKK->k_fm_long.view_device()));
+        zero_host(atomKK->k_fm_long,atomKK->nlocal,atomKK->nghost,clear_host);
         atomKK->modified(Device,FML_MASK);
       }
     }
   }
 }
 
+/* ----------------------------------------------------------------------
+   can the force computation overlap host and device work at all?
+
+   only when it is allowed and the two sides have separate memory; in a
+   build without a device backend the views alias and there is nothing
+   to overlap or to merge
+------------------------------------------------------------------------- */
+
+int VerletKokkos::overlap_possible()
+{
+  if (!lmp->kokkos->allow_overlap) return 0;
+  return atomKK->k_f.view_hostkk().data() != atomKK->k_f.view_device().data();
+}
+
+/* ----------------------------------------------------------------------
+   does any force style run on the host side?
+
+   returns 1 when at least one of the pair, bonded and kspace styles has
+   Host or HostKK as its execution space and overlap_possible() holds.
+   Those styles accumulate their forces into the host copies of the force
+   array, which run() merges into the device copy after the force
+   computation, so the host copies are live only in that case.  When a
+   mask pointer is given, what those styles read is ORed into it.
+------------------------------------------------------------------------- */
+
+int VerletKokkos::host_force_styles(uint64_t *datamask_read_host)
+{
+  if (!overlap_possible()) return 0;
+
+  int flag = 0;
+  auto check = [&](auto *style) {
+    if (!style) return;
+    if ((style->execution_space != HostKK) && (style->execution_space != Host)) return;
+    flag = 1;
+    if (datamask_read_host) *datamask_read_host |= style->datamask_read;
+  };
+
+  if (pair_compute_flag) check(force->pair);
+  if (atomKK->molecular) {
+    check(force->bond);
+    check(force->angle);
+    check(force->dihedral);
+    check(force->improper);
+  }
+  if (kspace_compute_flag) check(force->kspace);
+
+  return flag;
+}
+
 /* ----------------------------------------------------------------------
    check if can fuse force_clear() with pair compute()
    Requirements:
diff --git a/src/KOKKOS/verlet_kokkos.h b/src/KOKKOS/verlet_kokkos.h
index 1b05f024e2e..78efffd94ad 100644
--- a/src/KOKKOS/verlet_kokkos.h
+++ b/src/KOKKOS/verlet_kokkos.h
@@ -50,6 +50,8 @@ class VerletKokkos : public Verlet {
   int fuse_force_clear,fuse_integrate;
 
   void fuse_check(int, int);
+  int overlap_possible();
+  int host_force_styles(uint64_t * = nullptr);
 };
 }
 
diff --git a/src/ML-PACE/pair_pace.cpp b/src/ML-PACE/pair_pace.cpp
index 81666a9db10..067dcc1bf6d 100644
--- a/src/ML-PACE/pair_pace.cpp
+++ b/src/ML-PACE/pair_pace.cpp
@@ -258,13 +258,14 @@ void PairPACE::allocate()
 
 void PairPACE::settings(int narg, char **arg)
 {
-  if (narg > 3) utils::missing_cmd_args(FLERR, "pair_style pace", error);
+  if (narg > 5) utils::missing_cmd_args(FLERR, "pair_style pace", error);
 
   // ACE potentials are parameterized in metal units
   if (strcmp("metal", update->unit_style) != 0)
     error->all(FLERR, "ACE potentials require 'metal' units");
 
   recursive = true;    // default evaluator style: RECURSIVE
+  neigh_scratch_request = NEIGH_SCRATCH_AUTO;
 
   int iarg = 0;
   while (iarg < narg) {
@@ -277,6 +278,20 @@ void PairPACE::settings(int narg, char **arg)
     } else if (strcmp(arg[iarg], "chunksize") == 0) {
       chunksize = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
+    } else if (strcmp(arg[iarg], "neigh") == 0) {
+      // KOKKOS-only: selects the team scratch memory level used to build the
+      // short neighbor list.  Parsed but ignored by this style, so that an
+      // input written for pace/kk also runs without the KOKKOS package.
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "pair_style pace neigh", error);
+      if (strcmp(arg[iarg+1], "auto") == 0)
+        neigh_scratch_request = NEIGH_SCRATCH_AUTO;
+      else if (strcmp(arg[iarg+1], "shared") == 0)
+        neigh_scratch_request = NEIGH_SCRATCH_SHARED;
+      else if (strcmp(arg[iarg+1], "global") == 0)
+        neigh_scratch_request = NEIGH_SCRATCH_GLOBAL;
+      else
+        error->all(FLERR, "Unknown pair_style pace neigh keyword: {}", arg[iarg+1]);
+      iarg += 2;
     } else
       error->all(FLERR, "Unknown pair_style pace keyword: {}", arg[iarg]);
   }
diff --git a/src/ML-PACE/pair_pace.h b/src/ML-PACE/pair_pace.h
index e7d4371376a..d4c4c0071ae 100644
--- a/src/ML-PACE/pair_pace.h
+++ b/src/ML-PACE/pair_pace.h
@@ -63,6 +63,12 @@ class PairPACE : public Pair {
   bool recursive;    // "recursive" option for ACERecursiveEvaluator
 
   int chunksize;
+
+  // team scratch memory level for the KOKKOS short neighbor list build, set by
+  // the "neigh" keyword.  The keyword is only acted on by the KOKKOS styles;
+  // it is parsed here so that the same input runs in a non-KOKKOS build.
+  enum { NEIGH_SCRATCH_AUTO = 0, NEIGH_SCRATCH_SHARED, NEIGH_SCRATCH_GLOBAL };
+  int neigh_scratch_request;
 };
 }    // namespace LAMMPS_NS
 
diff --git a/src/ML-PACE/pair_pace_extrapolation.cpp b/src/ML-PACE/pair_pace_extrapolation.cpp
index d32a84988e4..05cbaeff232 100644
--- a/src/ML-PACE/pair_pace_extrapolation.cpp
+++ b/src/ML-PACE/pair_pace_extrapolation.cpp
@@ -302,17 +302,32 @@ void PairPACEExtrapolation::allocate()
 
 void PairPACEExtrapolation::settings(int narg, char **arg)
 {
-  //  if (narg > 2) error->all(FLERR, "Pair style pace/extrapolation supports no keywords");
-  if (narg > 2) utils::missing_cmd_args(FLERR, "pair_style pace/extrapolation", error);
+  if (narg > 4) utils::missing_cmd_args(FLERR, "pair_style pace/extrapolation", error);
   // ACE potentials are parameterized in metal units
   if (strcmp("metal", update->unit_style) != 0)
     error->all(FLERR, "ACE potentials require 'metal' units");
 
+  neigh_scratch_request = NEIGH_SCRATCH_AUTO;
+
   int iarg = 0;
   while (iarg < narg) {
     if (strcmp(arg[iarg], "chunksize") == 0) {
       chunksize = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
+    } else if (strcmp(arg[iarg], "neigh") == 0) {
+      // KOKKOS-only: selects the team scratch memory level used to build the
+      // short neighbor list.  Parsed but ignored by this style, so that an
+      // input written for pace/extrapolation/kk also runs without the KOKKOS package.
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "pair_style pace/extrapolation neigh", error);
+      if (strcmp(arg[iarg+1], "auto") == 0)
+        neigh_scratch_request = NEIGH_SCRATCH_AUTO;
+      else if (strcmp(arg[iarg+1], "shared") == 0)
+        neigh_scratch_request = NEIGH_SCRATCH_SHARED;
+      else if (strcmp(arg[iarg+1], "global") == 0)
+        neigh_scratch_request = NEIGH_SCRATCH_GLOBAL;
+      else
+        error->all(FLERR, "Unknown pair_style pace/extrapolation neigh keyword: {}", arg[iarg+1]);
+      iarg += 2;
     } else
       error->all(FLERR, "Unknown pair_style pace keyword: {}", arg[iarg]);
   }
diff --git a/src/ML-PACE/pair_pace_extrapolation.h b/src/ML-PACE/pair_pace_extrapolation.h
index e01fdd23298..7d965f1bf14 100644
--- a/src/ML-PACE/pair_pace_extrapolation.h
+++ b/src/ML-PACE/pair_pace_extrapolation.h
@@ -59,6 +59,12 @@ class PairPACEExtrapolation : public Pair {
   double **scale;
 
   int chunksize;
+
+  // team scratch memory level for the KOKKOS short neighbor list build, set by
+  // the "neigh" keyword.  The keyword is only acted on by the KOKKOS styles;
+  // it is parsed here so that the same input runs in a non-KOKKOS build.
+  enum { NEIGH_SCRATCH_AUTO = 0, NEIGH_SCRATCH_SHARED, NEIGH_SCRATCH_GLOBAL };
+  int neigh_scratch_request;
 };
 
 }    // namespace LAMMPS_NS
diff --git a/src/MOLECULE/angle_table.cpp b/src/MOLECULE/angle_table.cpp
index bc5c4e19e25..d18b35aedc4 100644
--- a/src/MOLECULE/angle_table.cpp
+++ b/src/MOLECULE/angle_table.cpp
@@ -54,6 +54,8 @@ AngleTable::AngleTable(LAMMPS *_lmp) : Angle(_lmp), theta0(nullptr), tabindex(nu
 
 AngleTable::~AngleTable()
 {
+  if (copymode) return;
+
   for (int m = 0; m < ntables; m++) free_table(&tables[m]);
   memory->sfree(tables);
 
diff --git a/src/MOLECULE/bond_table.cpp b/src/MOLECULE/bond_table.cpp
index ba584ff7308..8359d91bb73 100644
--- a/src/MOLECULE/bond_table.cpp
+++ b/src/MOLECULE/bond_table.cpp
@@ -48,6 +48,8 @@ BondTable::BondTable(LAMMPS *_lmp) : Bond(_lmp), r0(nullptr), tabindex(nullptr)
 
 BondTable::~BondTable()
 {
+  if (copymode) return;
+
   for (int m = 0; m < ntables; m++) free_table(&tables[m]);
   memory->sfree(tables);
 
diff --git a/src/MOLECULE/dihedral_table.cpp b/src/MOLECULE/dihedral_table.cpp
index cc7986b968d..fa9d55d91f1 100644
--- a/src/MOLECULE/dihedral_table.cpp
+++ b/src/MOLECULE/dihedral_table.cpp
@@ -422,6 +422,8 @@ DihedralTable::DihedralTable(LAMMPS *lmp) : Dihedral(lmp), tabindex(nullptr)
 
 DihedralTable::~DihedralTable()
 {
+  if (copymode) return;
+
   for (int m = 0; m < ntables; m++) free_table(&tables[m]);
   memory->sfree(tables);
 
diff --git a/src/MOLECULE/pair_lj_charmmfsw_coul_charmmfsh.cpp b/src/MOLECULE/pair_lj_charmmfsw_coul_charmmfsh.cpp
index 8c120c06097..0651530b2db 100644
--- a/src/MOLECULE/pair_lj_charmmfsw_coul_charmmfsh.cpp
+++ b/src/MOLECULE/pair_lj_charmmfsw_coul_charmmfsh.cpp
@@ -64,6 +64,8 @@ PairLJCharmmfswCoulCharmmfsh::PairLJCharmmfswCoulCharmmfsh(LAMMPS *lmp) :
 
 PairLJCharmmfswCoulCharmmfsh::~PairLJCharmmfswCoulCharmmfsh()
 {
+  if (copymode) return;
+
   // switch qqr2e back from CHARMM value to LAMMPS value
 
   if (update && strcmp(update->unit_style,"real") == 0) {
@@ -72,8 +74,6 @@ PairLJCharmmfswCoulCharmmfsh::~PairLJCharmmfswCoulCharmmfsh()
     force->qqr2e = force->qqr2e_lammps_real;
   }
 
-  if (copymode) return;
-
   if (allocated) {
     memory->destroy(setflag);
     memory->destroy(cutsq);
diff --git a/src/OPENMP/compute_ave_sphere_atom_omp.cpp b/src/OPENMP/compute_ave_sphere_atom_omp.cpp
index 9d939d0526f..f85baef3b7c 100644
--- a/src/OPENMP/compute_ave_sphere_atom_omp.cpp
+++ b/src/OPENMP/compute_ave_sphere_atom_omp.cpp
@@ -22,6 +22,8 @@
 #include "neighbor.h"
 #include "update.h"
 
+#include <cstring>
+
 using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
@@ -60,6 +62,10 @@ void ComputeAveSphereAtomOMP::compute_peratom()
 
   neighbor->build_one(list);
 
+  // zero the result array; atoms not in the group report only zeros
+
+  memset(&result[0][0], 0, (size_t) nmax * 2 * sizeof(double));
+
   const int inum = list->inum;
   const int *const ilist = list->ilist;
   const int *const numneigh = list->numneigh;
diff --git a/src/OPENMP/compute_composition_atom_omp.cpp b/src/OPENMP/compute_composition_atom_omp.cpp
new file mode 100644
index 00000000000..27a8186919c
--- /dev/null
+++ b/src/OPENMP/compute_composition_atom_omp.cpp
@@ -0,0 +1,123 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "compute_composition_atom_omp.h"
+
+#include "atom.h"
+#include "memory.h"
+#include "neigh_list.h"
+#include "neighbor.h"
+#include "update.h"
+
+#include <cstring>
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+ComputeCompositionAtomOMP::ComputeCompositionAtomOMP(LAMMPS *lmp, int narg, char **arg) :
+    ComputeCompositionAtom(lmp, narg, arg)
+{
+}
+
+/* ----------------------------------------------------------------------
+   threaded variant of ComputeCompositionAtom::compute_peratom().  The
+   serial setup (array (re)allocation, neighbor-list build, zeroing) is
+   unchanged; only the per-atom loop is threaded.  Each atom writes solely
+   to its own output row (result[i]), so the result is bit-identical to
+   the serial compute regardless of thread count or schedule.
+------------------------------------------------------------------------- */
+
+void ComputeCompositionAtomOMP::compute_peratom()
+{
+  invoked_peratom = update->ntimestep;
+
+  // grow result array if necessary
+
+  if (atom->nmax > nmax) {
+    memory->destroy(result);
+    nmax = atom->nmax;
+    memory->create(result, nmax, size_peratom_cols, "composition/atom:result");
+    array_atom = result;
+  }
+
+  // invoke full neighbor list (will copy or build if necessary)
+
+  neighbor->build_one(list);
+
+  const int inum = list->inum;
+  const int *const ilist = list->ilist;
+  const int *const numneigh = list->numneigh;
+  const int *const *const firstneigh = list->firstneigh;
+
+  // zero the accumulators; atoms not in the group report only zeros
+
+  memset(&result[0][0], 0, (size_t) nmax * size_peratom_cols * sizeof(double));
+
+  // compute properties for each atom in group
+  // use full neighbor list to count atoms less than cutoff
+
+  const double *const *const x = atom->x;
+  const int *const type = atom->type;
+  const int *const mask = atom->mask;
+
+  // get per-atom local compositions
+
+#if defined(_OPENMP)
+#pragma omp parallel for schedule(static)
+#endif
+  for (int ii = 0; ii < inum; ii++) {
+
+    const int i = ilist[ii];
+
+    if (mask[i] & groupbit) {
+
+      const double xtmp = x[i][0];
+      const double ytmp = x[i][1];
+      const double ztmp = x[i][2];
+      const int *const jlist = firstneigh[i];
+      const int jnum = numneigh[i];
+
+      // i atom contribution
+
+      int count = 1;
+
+      const int itype = type[i];
+      result[i][itype]++;
+
+      for (int jj = 0; jj < jnum; jj++) {
+        const int j = jlist[jj] & NEIGHMASK;
+
+        const int jtype = type[j];
+
+        const double delx = xtmp - x[j][0];
+        const double dely = ytmp - x[j][1];
+        const double delz = ztmp - x[j][2];
+        const double rsq = delx * delx + dely * dely + delz * delz;
+        if (rsq < cutsq) {
+          count++;
+          result[i][jtype]++;
+        }
+      }
+
+      // total count of atoms found in sampled radius range
+
+      result[i][0] = count;
+
+      // local comp fractions per element
+
+      const double lfac = 1.0 / count;
+      for (int n = 1; n < size_peratom_cols; n++) result[i][n] *= lfac;
+    }
+  }
+}
diff --git a/src/OPENMP/compute_composition_atom_omp.h b/src/OPENMP/compute_composition_atom_omp.h
new file mode 100644
index 00000000000..1c98ec5cdec
--- /dev/null
+++ b/src/OPENMP/compute_composition_atom_omp.h
@@ -0,0 +1,36 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef COMPUTE_CLASS
+// clang-format off
+ComputeStyle(composition/atom/omp,ComputeCompositionAtomOMP);
+// clang-format on
+#else
+
+#ifndef LMP_COMPUTE_COMPOSITION_ATOM_OMP_H
+#define LMP_COMPUTE_COMPOSITION_ATOM_OMP_H
+
+#include "compute_composition_atom.h"
+
+namespace LAMMPS_NS {
+
+class ComputeCompositionAtomOMP : public ComputeCompositionAtom {
+ public:
+  ComputeCompositionAtomOMP(class LAMMPS *, int, char **);
+  void compute_peratom() override;
+};
+
+}    // namespace LAMMPS_NS
+
+#endif
+#endif
diff --git a/src/OPENMP/compute_contact_atom_omp.cpp b/src/OPENMP/compute_contact_atom_omp.cpp
new file mode 100644
index 00000000000..63df7cc5098
--- /dev/null
+++ b/src/OPENMP/compute_contact_atom_omp.cpp
@@ -0,0 +1,131 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "compute_contact_atom_omp.h"
+
+#include "atom.h"
+#include "comm.h"
+#include "force.h"
+#include "memory.h"
+#include "neigh_list.h"
+#include "neighbor.h"
+#include "update.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+ComputeContactAtomOMP::ComputeContactAtomOMP(LAMMPS *lmp, int narg, char **arg) :
+    ComputeContactAtom(lmp, narg, arg)
+{
+}
+
+/* ----------------------------------------------------------------------
+   threaded variant of ComputeContactAtom::compute_peratom().  The serial
+   setup (array (re)allocation, neighbor-list build) and the reverse
+   communication are unchanged; the zeroing and tally loops are threaded.
+   Since the tally scatters to BOTH atoms of a pair, the increments use
+   atomic updates.  All tallied values are additions of exactly
+   representable integers (+1.0), so the result is bit-identical to the
+   serial compute regardless of thread count, schedule, or update order.
+------------------------------------------------------------------------- */
+
+void ComputeContactAtomOMP::compute_peratom()
+{
+  invoked_peratom = update->ntimestep;
+
+  // grow contact array if necessary
+
+  if (atom->nmax > nmax) {
+    memory->destroy(contact);
+    nmax = atom->nmax;
+    memory->create(contact, nmax, "contact/atom:contact");
+    vector_atom = contact;
+  }
+
+  // invoke neighbor list (will copy or build if necessary)
+
+  neighbor->build_one(list);
+
+  const int inum = list->inum;
+  const int *const ilist = list->ilist;
+  const int *const numneigh = list->numneigh;
+  const int *const *const firstneigh = list->firstneigh;
+
+  // compute number of contacts for each atom in group
+  // contact if distance <= sum of radii
+  // tally for both I and J
+
+  const double *const *const x = atom->x;
+  const double *const radius = atom->radius;
+  const int *const mask = atom->mask;
+  const int nall = atom->nlocal + atom->nghost;
+
+#if defined(_OPENMP)
+#pragma omp parallel for schedule(static)
+#endif
+  for (int i = 0; i < nall; i++) contact[i] = 0.0;
+
+#if defined(_OPENMP)
+#pragma omp parallel for schedule(static)
+#endif
+  for (int ii = 0; ii < inum; ii++) {
+    const int i = ilist[ii];
+
+    // only proceed if i is either part of the compute group or will contribute to contacts
+
+    if (!(mask[i] & groupbit) && !(mask[i] & jgroupbit)) continue;
+
+    const double xtmp = x[i][0];
+    const double ytmp = x[i][1];
+    const double ztmp = x[i][2];
+    const double radi = radius[i];
+    const int *const jlist = firstneigh[i];
+    const int jnum = numneigh[i];
+
+    for (int jj = 0; jj < jnum; jj++) {
+      const int j = jlist[jj] & NEIGHMASK;
+
+      // only tally for atoms in compute group (groupbit) if neighbor is in group2 (jgroupbit)
+
+      const bool update_i_flag = (mask[i] & groupbit) && (mask[j] & jgroupbit);
+      const bool update_j_flag = (mask[j] & groupbit) && (mask[i] & jgroupbit);
+      if (!update_i_flag && !update_j_flag) continue;
+
+      const double delx = xtmp - x[j][0];
+      const double dely = ytmp - x[j][1];
+      const double delz = ztmp - x[j][2];
+      const double rsq = delx * delx + dely * dely + delz * delz;
+      const double radsum = radi + radius[j];
+      const double radsumsq = radsum * radsum;
+      if (rsq <= radsumsq) {
+        if (update_i_flag) {
+#if defined(_OPENMP)
+#pragma omp atomic
+#endif
+          contact[i] += 1.0;
+        }
+        if (update_j_flag) {
+#if defined(_OPENMP)
+#pragma omp atomic
+#endif
+          contact[j] += 1.0;
+        }
+      }
+    }
+  }
+
+  // communicate ghost atom counts between neighbor procs if necessary
+
+  if (force->newton_pair) comm->reverse_comm(this);
+}
diff --git a/src/OPENMP/compute_contact_atom_omp.h b/src/OPENMP/compute_contact_atom_omp.h
new file mode 100644
index 00000000000..55aa6d0868c
--- /dev/null
+++ b/src/OPENMP/compute_contact_atom_omp.h
@@ -0,0 +1,36 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef COMPUTE_CLASS
+// clang-format off
+ComputeStyle(contact/atom/omp,ComputeContactAtomOMP);
+// clang-format on
+#else
+
+#ifndef LMP_COMPUTE_CONTACT_ATOM_OMP_H
+#define LMP_COMPUTE_CONTACT_ATOM_OMP_H
+
+#include "compute_contact_atom.h"
+
+namespace LAMMPS_NS {
+
+class ComputeContactAtomOMP : public ComputeContactAtom {
+ public:
+  ComputeContactAtomOMP(class LAMMPS *, int, char **);
+  void compute_peratom() override;
+};
+
+}    // namespace LAMMPS_NS
+
+#endif
+#endif
diff --git a/src/OPENMP/compute_hexorder_atom_omp.cpp b/src/OPENMP/compute_hexorder_atom_omp.cpp
index 719831a4424..bb71634327b 100644
--- a/src/OPENMP/compute_hexorder_atom_omp.cpp
+++ b/src/OPENMP/compute_hexorder_atom_omp.cpp
@@ -110,9 +110,10 @@ void ComputeHexOrderAtomOMP::compute_peratom()
           }
         }
 
-        // if not nnn neighbors, order parameter = 0;
+        // if not nnn neighbors (or no neighbor at all with nnn = NULL),
+        // order parameter = 0;
 
-        if (ncount < nnn) {
+        if ((ncount < nnn) || (ncount == 0)) {
           qn[0] = qn[1] = 0.0;
           continue;
         }
@@ -136,8 +137,8 @@ void ComputeHexOrderAtomOMP::compute_peratom()
           usum += u;
           vsum += v;
         }
-        qn[0] = usum / nnn;
-        qn[1] = vsum / nnn;
+        qn[0] = usum / ncount;
+        qn[1] = vsum / ncount;
       } else
         qn[0] = qn[1] = 0.0;
     }
diff --git a/src/OPENMP/fix_gravity_omp.cpp b/src/OPENMP/fix_gravity_omp.cpp
index c81245bb1e1..c87d3bb6b3e 100644
--- a/src/OPENMP/fix_gravity_omp.cpp
+++ b/src/OPENMP/fix_gravity_omp.cpp
@@ -45,17 +45,21 @@ void FixGravityOMP::post_force(int /* vflag */)
   if (varflag != CONSTANT) {
     modify->clearstep_compute();
     if (mstyle == EQUAL) magnitude = input->variable->compute_equal(mvar);
-    if (vstyle == EQUAL) magnitude = input->variable->compute_equal(vvar);
-    if (pstyle == EQUAL) magnitude = input->variable->compute_equal(pvar);
-    if (tstyle == EQUAL) magnitude = input->variable->compute_equal(tvar);
-    if (xstyle == EQUAL) magnitude = input->variable->compute_equal(xvar);
-    if (ystyle == EQUAL) magnitude = input->variable->compute_equal(yvar);
-    if (zstyle == EQUAL) magnitude = input->variable->compute_equal(zvar);
+    if (vstyle == EQUAL) vert = input->variable->compute_equal(vvar);
+    if (pstyle == EQUAL) phi = input->variable->compute_equal(pvar);
+    if (tstyle == EQUAL) theta = input->variable->compute_equal(tvar);
+    if (xstyle == EQUAL) xdir = input->variable->compute_equal(xvar);
+    if (ystyle == EQUAL) ydir = input->variable->compute_equal(yvar);
+    if (zstyle == EQUAL) zdir = input->variable->compute_equal(zvar);
     modify->addstep_compute(update->ntimestep + 1);
 
     set_acceleration();
   }
 
+  // just exit if application of force is disabled
+
+  if (disable) return;
+
   const double * const * const x = atom->x;
   double * const * const f = atom->f;
   double * const rmass = atom->rmass;
diff --git a/src/OPENMP/fix_nh_sphere_omp.cpp b/src/OPENMP/fix_nh_sphere_omp.cpp
index 2f0ed1a8793..164840a40aa 100644
--- a/src/OPENMP/fix_nh_sphere_omp.cpp
+++ b/src/OPENMP/fix_nh_sphere_omp.cpp
@@ -20,15 +20,21 @@
 
 #include "atom.h"
 #include "compute.h"
+#include "domain.h"
 #include "error.h"
+#include "force.h"
+#include "math_extra.h"
+
+#include <cmath>
+#include <cstring>
 
 #include "omp_compat.h"
 using namespace LAMMPS_NS;
 using namespace FixConst;
+using namespace MathExtra;
 
 namespace {
 enum {NOBIAS, BIAS};
-constexpr double INERTIA = 0.4;          // moment of inertia prefactor for sphere
 
 using dbl3_t = struct {
   double x,y,z;
@@ -44,6 +50,20 @@ FixNHSphereOMP::FixNHSphereOMP(LAMMPS *lmp, int narg, char **arg) :
     error->all(FLERR, Error::NOLASTLINE, "Fix {} requires atom attribute omega", style);
   if (!atom->radius_flag)
     error->all(FLERR, Error::NOLASTLINE, "Fix {} requires atom attribute radius", style);
+
+  // inertia = moment of inertia prefactor for sphere or disc
+
+  inertia = 0.4;
+
+  int iarg = 3;
+  while (iarg < narg) {
+    if (strcmp(arg[iarg],"disc") == 0) {
+      inertia = 0.5;
+      if (domain->dimension != 2)
+        error->all(FLERR, Error::NOLASTLINE, "Fix {} disc option requires 2d simulation", style);
+    }
+    iarg++;
+  }
 }
 
 /* ---------------------------------------------------------------------- */
@@ -81,7 +101,7 @@ void FixNHSphereOMP::nve_v()
 
   // set timestep here since dt may have changed or come via rRESPA
 
-  const double dtfrotate = dtf / INERTIA;
+  const double dtfrotate = dtf / inertia;
 
   const int nlocal = (igroup == atom->firstgroup) ? atom->nfirst : atom->nlocal;
 
@@ -110,6 +130,161 @@ void FixNHSphereOMP::nve_v()
   }
 }
 
+/* ----------------------------------------------------------------------
+   perform full-step update of position with dipole orientation, if requested
+-----------------------------------------------------------------------*/
+
+void FixNHSphereOMP::nve_x()
+{
+  // standard nve_x position update
+
+  FixNHOMP::nve_x();
+
+  // update mu for dipoles
+
+  if (dipole_flag) {
+    double * const * const mu = atom->mu;
+    const double * const * const omega = atom->omega;
+    const int * const mask = atom->mask;
+    const int nlocal = atom->nlocal;
+
+    if (dlm_flag == 0) {
+
+      // d_mu/dt = omega cross mu
+      // renormalize mu to dipole length
+
+#if defined(_OPENMP)
+#pragma omp parallel for LMP_DEFAULT_NONE
+#endif
+      for (int i = 0; i < nlocal; i++) {
+        double g0,g1,g2,msq,scale;
+        if (mask[i] & groupbit) {
+          if (mu[i][3] > 0.0) {
+            g0 = mu[i][0] + dtv * (omega[i][1]*mu[i][2]-omega[i][2]*mu[i][1]);
+            g1 = mu[i][1] + dtv * (omega[i][2]*mu[i][0]-omega[i][0]*mu[i][2]);
+            g2 = mu[i][2] + dtv * (omega[i][0]*mu[i][1]-omega[i][1]*mu[i][0]);
+            msq = g0*g0 + g1*g1 + g2*g2;
+            scale = mu[i][3]/sqrt(msq);
+            mu[i][0] = g0*scale;
+            mu[i][1] = g1*scale;
+            mu[i][2] = g2*scale;
+          }
+        }
+      }
+    } else {
+
+      // integrate orientation following Dullweber-Leimkuhler-Maclachlan scheme
+      // NOTE: this branch also updates omega, so omega must not be const here
+
+      double * const * const omega_dlm = atom->omega;
+
+#if defined(_OPENMP)
+#pragma omp parallel for LMP_DEFAULT_NONE
+#endif
+      for (int i = 0; i < nlocal; i++) {
+        double w[3], w_temp[3], a[3];
+        double Q[3][3], Q_temp[3][3], R[3][3];
+
+        if (mask[i] & groupbit && mu[i][3] > 0.0) {
+
+          // Construct Q from dipole:
+          // Q is the rotation matrix from space frame to body frame
+          // i.e. v_b = Q.v_s
+
+          // Define mu to lie along the z axis in the body frame
+          // We take the unit dipole to avoid getting a scaling matrix
+          const double inv_len_mu = 1.0/mu[i][3];
+          a[0] = mu[i][0]*inv_len_mu;
+          a[1] = mu[i][1]*inv_len_mu;
+          a[2] = mu[i][2]*inv_len_mu;
+
+          // v = a x [0 0 1] - cross product of mu in space and body frames
+          // s = |v|
+          // c = a.[0 0 1] = a[2]
+          // vx = [ 0    -v[2]  v[1]
+          //        v[2]  0    -v[0]
+          //       -v[1]  v[0]  0    ]
+          // then
+          // Q = I + vx + vx^2 * (1-c)/s^2
+
+          const double s2 = a[0]*a[0] + a[1]*a[1];
+          if (s2 != 0.0) { // i.e. the vectors are not parallel
+            const double scale = (1.0 - a[2])/s2;
+
+            Q[0][0] = 1.0 - scale*a[0]*a[0]; Q[0][1] = -scale*a[0]*a[1];      Q[0][2] = -a[0];
+            Q[1][0] = -scale*a[0]*a[1];      Q[1][1] = 1.0 - scale*a[1]*a[1]; Q[1][2] = -a[1];
+            Q[2][0] = a[0];                  Q[2][1] = a[1];                  Q[2][2] = 1.0 - scale*(a[0]*a[0] + a[1]*a[1]);
+          } else { // if parallel then we just have I or -I
+            Q[0][0] = 1.0/a[2];  Q[0][1] = 0.0;       Q[0][2] = 0.0;
+            Q[1][0] = 0.0;       Q[1][1] = 1.0/a[2];  Q[1][2] = 0.0;
+            Q[2][0] = 0.0;       Q[2][1] = 0.0;       Q[2][2] = 1.0/a[2];
+          }
+
+          // Local copy of this particle's angular velocity (in space frame)
+          w[0] = omega_dlm[i][0]; w[1] = omega_dlm[i][1]; w[2] = omega_dlm[i][2];
+
+          // Transform omega into body frame: w_temp= Q.w
+          matvec(Q,w,w_temp);
+
+          // Construct rotation R1
+          BuildRxMatrix(R, dtf/force->ftm2v*w_temp[0]);
+
+          // Apply R1 to w: w = R.w_temp
+          matvec(R,w_temp,w);
+
+          // Apply R1 to Q: Q_temp = R^T.Q
+          transpose_times3(R,Q,Q_temp);
+
+          // Construct rotation R2
+          BuildRyMatrix(R, dtf/force->ftm2v*w[1]);
+
+          // Apply R2 to w: w_temp = R.w
+          matvec(R,w,w_temp);
+
+          // Apply R2 to Q: Q = R^T.Q_temp
+          transpose_times3(R,Q_temp,Q);
+
+          // Construct rotation R3
+          BuildRzMatrix(R, 2.0*dtf/force->ftm2v*w_temp[2]);
+
+          // Apply R3 to w: w = R.w_temp
+          matvec(R,w_temp,w);
+
+          // Apply R3 to Q: Q_temp = R^T.Q
+          transpose_times3(R,Q,Q_temp);
+
+          // Construct rotation R4
+          BuildRyMatrix(R, dtf/force->ftm2v*w[1]);
+
+          // Apply R4 to w: w_temp = R.w
+          matvec(R,w,w_temp);
+
+          // Apply R4 to Q: Q = R^T.Q_temp
+          transpose_times3(R,Q_temp,Q);
+
+          // Construct rotation R5
+          BuildRxMatrix(R, dtf/force->ftm2v*w_temp[0]);
+
+          // Apply R5 to w: w = R.w_temp
+          matvec(R,w_temp,w);
+
+          // Apply R5 to Q: Q_temp = R^T.Q
+          transpose_times3(R,Q,Q_temp);
+
+          // Transform w back into space frame w_temp = Q^T.w
+          transpose_matvec(Q_temp,w,w_temp);
+          omega_dlm[i][0] = w_temp[0]; omega_dlm[i][1] = w_temp[1]; omega_dlm[i][2] = w_temp[2];
+
+          // Set dipole according to updated Q: mu = Q^T.[0 0 1] * |mu|
+          mu[i][0] = Q_temp[2][0] * mu[i][3];
+          mu[i][1] = Q_temp[2][1] * mu[i][3];
+          mu[i][2] = Q_temp[2][2] * mu[i][3];
+        }
+      }
+    }
+  }
+}
+
 /* ----------------------------------------------------------------------
    perform half-step scaling of rotatonal velocities
 -----------------------------------------------------------------------*/
diff --git a/src/OPENMP/fix_nh_sphere_omp.h b/src/OPENMP/fix_nh_sphere_omp.h
index 436a3031ff7..fd9dea27d21 100644
--- a/src/OPENMP/fix_nh_sphere_omp.h
+++ b/src/OPENMP/fix_nh_sphere_omp.h
@@ -25,7 +25,10 @@ class FixNHSphereOMP : public FixNHOMP {
   void init() override;
 
  protected:
+  double inertia;    // moment of inertia prefactor for sphere or disc
+
   void nve_v() override;
+  void nve_x() override;
   void nh_v_temp() override;
 };
 
diff --git a/src/OPENMP/fix_nve_sphere_omp.cpp b/src/OPENMP/fix_nve_sphere_omp.cpp
index 8c65a0df6a4..5fc3627a767 100644
--- a/src/OPENMP/fix_nve_sphere_omp.cpp
+++ b/src/OPENMP/fix_nve_sphere_omp.cpp
@@ -25,7 +25,6 @@ using namespace LAMMPS_NS;
 using namespace FixConst;
 using namespace MathExtra;
 
-static constexpr double INERTIA = 0.4;          // moment of inertia prefactor for sphere
 
 enum{NONE,DIPOLE};
 enum{NODLM,DLM};
@@ -47,7 +46,7 @@ void FixNVESphereOMP::initial_integrate(int /* vflag */)
   const int nlocal = (igroup == atom->firstgroup) ? atom->nfirst : atom->nlocal;
 
   // set timestep here since dt may have changed or come via rRESPA
-  const double dtfrotate = dtf / INERTIA;
+  const double dtfrotate = dtf / inertia;
 
   // update v,x,omega for all particles
   // d_omega/dt = torque / inertia
@@ -220,7 +219,7 @@ void FixNVESphereOMP::final_integrate()
 
   // set timestep here since dt may have changed or come via rRESPA
 
-  const double dtfrotate = dtf / INERTIA;
+  const double dtfrotate = dtf / inertia;
 
   // update v,omega for all particles
   // d_omega/dt = torque / inertia
diff --git a/src/OPENMP/fix_qeq_reaxff_omp.cpp b/src/OPENMP/fix_qeq_reaxff_omp.cpp
index fdc5342d722..92dbaeb2f85 100644
--- a/src/OPENMP/fix_qeq_reaxff_omp.cpp
+++ b/src/OPENMP/fix_qeq_reaxff_omp.cpp
@@ -192,6 +192,7 @@ void FixQEqReaxFFOMP::compute_H()
 
         for (int jj = 0; jj < jnum; jj++) {
           int j = jlist[jj];
+          j &= NEIGHMASK;
 
           dx = x[j][0] - x[i][0];
           dy = x[j][1] - x[i][1];
@@ -459,7 +460,7 @@ int FixQEqReaxFFOMP::CG(double *b, double *x)
     beta = sig_new / sig_old;
 
 #if defined(_OPENMP)
-#pragma omp for schedule(dynamic,50)
+#pragma omp parallel for schedule(dynamic,50)
 #endif
     for (int jj = 0; jj < nn; jj++) {
       int ii = ilist[jj];
@@ -762,7 +763,7 @@ int FixQEqReaxFFOMP::dual_CG(double *b1, double *b2, double *x1, double *x2)
     beta_t = sig_new_t / sig_old_t;
 
 #if defined(_OPENMP)
-#pragma omp for schedule(dynamic,50)
+#pragma omp parallel for schedule(dynamic,50)
 #endif
     for (int jj = 0; jj < nn; jj++) {
       int ii = ilist[jj];
diff --git a/src/OPENMP/pair_line_lj_omp.cpp b/src/OPENMP/pair_line_lj_omp.cpp
index a3581f80e75..2a92ad59944 100644
--- a/src/OPENMP/pair_line_lj_omp.cpp
+++ b/src/OPENMP/pair_line_lj_omp.cpp
@@ -306,6 +306,17 @@ void PairLineLJOMP::eval(int iifrom, int iito, ThrData * const thr)
         }
       }
 
+      // for interactions involving a discretized line, fpair/delx/dely
+      // hold values of the last sub-particle pair inside the sub cutoff
+      // (or stale data if there was none); the sub-particle forces were
+      // applied at the atom centers and the virial is obtained via
+      // fdotr, so only tally the accumulated energy for those
+
+      if ((line[i] >= 0) || (line[j] >= 0)) {
+        fpair = 0.0;
+        delx = dely = delz = 0.0;
+      }
+
       if (EVFLAG)
         ev_tally_thr(this, i, j, nlocal, NEWTON_PAIR, evdwl, 0.0, fpair, delx, dely, delz, thr);
     }
diff --git a/src/OPENMP/pair_lj_smooth_linear_omp.cpp b/src/OPENMP/pair_lj_smooth_linear_omp.cpp
index 1f43e22a320..b9f6097e976 100644
--- a/src/OPENMP/pair_lj_smooth_linear_omp.cpp
+++ b/src/OPENMP/pair_lj_smooth_linear_omp.cpp
@@ -143,6 +143,7 @@ void PairLJSmoothLinearOMP::eval(int iifrom, int iito, ThrData * const thr)
           evdwl = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]);
           evdwl = evdwl - ljcut[itype][jtype]
                           + (r-cut[itype][jtype])*dljcut[itype][jtype];
+          evdwl *= factor_lj;
         }
 
         if (EVFLAG) ev_tally_thr(this,i,j,nlocal,NEWTON_PAIR,
diff --git a/src/OPENMP/pair_tri_lj_omp.cpp b/src/OPENMP/pair_tri_lj_omp.cpp
index e0039a65ddb..5e6642c02ed 100644
--- a/src/OPENMP/pair_tri_lj_omp.cpp
+++ b/src/OPENMP/pair_tri_lj_omp.cpp
@@ -366,6 +366,17 @@ void PairTriLJOMP::eval(int iifrom, int iito, ThrData * const thr)
         }
       }
 
+      // for interactions involving a discretized triangle, fpair/delx/
+      // dely/delz hold values of the last sub-particle pair inside the
+      // sub cutoff (or stale data if there was none); the sub-particle
+      // forces were applied at the atom centers and the virial is
+      // obtained via fdotr, so only tally the accumulated energy
+
+      if ((tri[i] >= 0) || (tri[j] >= 0)) {
+        fpair = 0.0;
+        delx = dely = delz = 0.0;
+      }
+
       if (EVFLAG)
         ev_tally_thr(this, i, j, nlocal, NEWTON_PAIR, evdwl, 0.0, fpair, delx, dely, delz, thr);
     }
diff --git a/src/OPENMP/pppm_cg_omp.cpp b/src/OPENMP/pppm_cg_omp.cpp
index 66305100039..c95a92927ec 100644
--- a/src/OPENMP/pppm_cg_omp.cpp
+++ b/src/OPENMP/pppm_cg_omp.cpp
@@ -45,7 +45,7 @@ static constexpr double EPS_HOC = 1.0e-7;
 
 PPPMCGOMP::PPPMCGOMP(LAMMPS *lmp) : PPPMCG(lmp), ThrOMP(lmp, THR_KSPACE)
 {
-  triclinic_support = 0;
+  triclinic_support = 1;
   suffix_flag |= Suffix::OMP;
 }
 
diff --git a/src/REAXFF/fix_qtpie_reaxff.cpp b/src/REAXFF/fix_qtpie_reaxff.cpp
index caacd4a297e..17b4fc5e2dd 100644
--- a/src/REAXFF/fix_qtpie_reaxff.cpp
+++ b/src/REAXFF/fix_qtpie_reaxff.cpp
@@ -155,6 +155,15 @@ FixQtpieReaxFF::FixQtpieReaxFF(LAMMPS *lmp, int narg, char **arg) :
   // register with Atom class
 
   reaxff = dynamic_cast<PairReaxFF *>(force->pair_match("^reaxff",0));
+
+  // this fix borrows the pair style's neighbor list when it can, to avoid
+  // building a second one.  The KOKKOS version of pair reaxff builds its list
+  // on the device, where the plain ilist, numneigh and firstneigh below are
+  // not filled in, so fall back to the list this fix requests for itself --
+  // the same one it uses when there is no reaxff pair style at all.
+
+  if (reaxff && reaxff->kokkosable) reaxff = nullptr;
+
   reaxflag = 0;
   nlevels_respa = 1;
 
diff --git a/src/SHOCK/fix_wall_piston.cpp b/src/SHOCK/fix_wall_piston.cpp
index 239b0950814..112e55e8545 100644
--- a/src/SHOCK/fix_wall_piston.cpp
+++ b/src/SHOCK/fix_wall_piston.cpp
@@ -156,6 +156,8 @@ FixWallPiston::FixWallPiston(LAMMPS *lmp, int narg, char **arg) :
 
 FixWallPiston::~FixWallPiston()
 {
+  if (copymode) return;
+
   delete[] gfactor2;
   delete[] gfactor1;
   delete randomt;
diff --git a/src/SHOCK/fix_wall_piston.h b/src/SHOCK/fix_wall_piston.h
index d2eaedae82f..5285182aafb 100644
--- a/src/SHOCK/fix_wall_piston.h
+++ b/src/SHOCK/fix_wall_piston.h
@@ -31,7 +31,7 @@ class FixWallPiston : public Fix {
   void post_integrate() override;
   void initial_integrate(int) override;
 
- private:
+ protected:
   int xloflag, xhiflag, yloflag, yhiflag, zloflag, zhiflag;
   int scaleflag, roughflag, rampflag, rampNL1flag, rampNL2flag, rampNL3flag, rampNL4flag,
       rampNL5flag;
diff --git a/src/SPIN/compute_spin.cpp b/src/SPIN/compute_spin.cpp
index 745b4ffa0a6..72caf449ffe 100644
--- a/src/SPIN/compute_spin.cpp
+++ b/src/SPIN/compute_spin.cpp
@@ -92,11 +92,12 @@ void ComputeSpin::init()
     else npairs = hybrid->nstyles;
     npairspin = 1;
   } else if (force->pair_match("^spin",0,1)) { // more than one Pair/Spin style
+    npairspin = 0;
     pair = force->pair_match("^spin",0,1);
     if (hybrid == nullptr) npairs = 1;
     else npairs = hybrid->nstyles;
     for (int i = 0; i<npairs; i++) {
-      if (force->pair_match("^spin",0,i)) {
+      if (force->pair_match("^spin",0,i+1)) {
         npairspin++;
       }
     }
@@ -117,8 +118,8 @@ void ComputeSpin::init()
     spin_pairs[0] = dynamic_cast<PairSpin *>(force->pair_match("^spin",0,0));
   } else if (npairspin > 1) {
     for (int i = 0; i<npairs; i++) {
-      if (force->pair_match("^spin",0,i)) {
-        spin_pairs[count] = dynamic_cast<PairSpin *>(force->pair_match("^spin",0,i));
+      if (force->pair_match("^spin",0,i+1)) {
+        spin_pairs[count] = dynamic_cast<PairSpin *>(force->pair_match("^spin",0,i+1));
         count++;
       }
     }
diff --git a/src/SPIN/fix_nve_spin.cpp b/src/SPIN/fix_nve_spin.cpp
index 3ea951f5211..c6dc6e1b019 100644
--- a/src/SPIN/fix_nve_spin.cpp
+++ b/src/SPIN/fix_nve_spin.cpp
@@ -176,7 +176,7 @@ void FixNVESpin::init()
     if (hybrid == nullptr) npairs = 1;
     else npairs = hybrid->nstyles;
     for (int i = 0; i<npairs; i++) {
-      if (force->pair_match("^spin",0,i)) {
+      if (force->pair_match("^spin",0,i+1)) {
         npairspin ++;
       }
     }
@@ -197,8 +197,8 @@ void FixNVESpin::init()
     spin_pairs[0] = dynamic_cast<PairSpin *>(force->pair_match("^spin",0,0));
   } else if (npairspin > 1) {
     for (int i = 0; i<npairs; i++) {
-      if (force->pair_match("^spin",0,i)) {
-        spin_pairs[count1] = dynamic_cast<PairSpin *>(force->pair_match("^spin",0,i));
+      if (force->pair_match("^spin",0,i+1)) {
+        spin_pairs[count1] = dynamic_cast<PairSpin *>(force->pair_match("^spin",0,i+1));
         count1++;
       }
     }
diff --git a/src/STUBS/mpi.h b/src/STUBS/mpi.h
index 03b8d1fc263..ecda98c3e05 100644
--- a/src/STUBS/mpi.h
+++ b/src/STUBS/mpi.h
@@ -55,9 +55,12 @@
 #define MPI_COMM_NULL (-1)
 #define MPI_GROUP_EMPTY (-1)
 #define MPI_GROUP_NULL (-1)
+#define MPI_PROC_NULL (-2)
+#define MPI_REQUEST_NULL 0
 
 #define MPI_ANY_SOURCE (-1)
 #define MPI_STATUS_IGNORE NULL
+#define MPI_STATUSES_IGNORE NULL
 
 #define MPI_Comm int
 #define MPI_Request int
diff --git a/src/accelerator_kokkos.h b/src/accelerator_kokkos.h
index aa1f3072db8..958d16835c7 100644
--- a/src/accelerator_kokkos.h
+++ b/src/accelerator_kokkos.h
@@ -65,6 +65,7 @@ class KokkosLMP {
   int neigh_list_kokkos(int) { return 0; }
   int neigh_count(int) { return 0; }
   void newton_check() {};
+  void respa_check() {};
 };
 
 class AtomKokkos : public Atom {
diff --git a/src/atom.h b/src/atom.h
index b3bea4b1a6f..66633e2a2ff 100644
--- a/src/atom.h
+++ b/src/atom.h
@@ -356,10 +356,20 @@ class Atom : protected Pointers {
   void data_fix_compute_variable(int, int);
 
   virtual void allocate_type_arrays();
-  void set_mass(const char *, int, const char *, int, int, int *);
-  void set_mass(const char *, int, int, double);
-  void set_mass(const char *, int, int, char **);
-  void set_mass(double *);
+
+  // A style that reads or writes the plain per-atom arrays on the host says so
+  // with these, so that the KOKKOS package can bring that side up to date
+  // first and can carry the write over to the device afterwards.  They do
+  // nothing without the package.  Use them where a style touches the arrays
+  // directly and then calls something -- a force computation, the
+  // communication -- that works from the KOKKOS copies.
+
+  virtual void sync_host_arrays(uint64_t) {}
+  virtual void modified_host_arrays(uint64_t) {}
+  virtual void set_mass(const char *, int, const char *, int, int, int *);
+  virtual void set_mass(const char *, int, int, double);
+  virtual void set_mass(const char *, int, int, char **);
+  virtual void set_mass(double *);
   void check_mass(const char *, int);
 
   int radius_consistency(int, double &);
diff --git a/src/comm_tiled.cpp b/src/comm_tiled.cpp
index 21d1143a7bb..2ddde796070 100644
--- a/src/comm_tiled.cpp
+++ b/src/comm_tiled.cpp
@@ -1318,8 +1318,8 @@ void CommTiled::reverse_comm(Pair *pair, int size)
 {
   int i,irecv,n,nsize,nsend,nrecv;
 
-  if (size) nsize = MAX(pair->comm_reverse, pair->comm_reverse_off);
-  else nsize = pair->comm_reverse;
+  if (size) nsize = size;
+  else nsize = MAX(pair->comm_reverse, pair->comm_reverse_off);
 
   for (int iswap = nswap-1; iswap >= 0; iswap--) {
     nsend = nsendproc[iswap] - sendself[iswap];
@@ -1823,7 +1823,7 @@ void CommTiled::box_drop_brick(int idim, double *lo, double *hi, int &indexme)
   } else if (lo[idim] == boxlo[idim]) {
     index = 0;
     dir = 1;
-  } else error->one(FLERR,"Comm tiled mis-match in box drop brick");
+  } else error->one(FLERR,"Comm tiled mismatch in box drop brick");
 
   int other1,other2,proc;
   double lower,upper;
diff --git a/src/compute_centro_atom.cpp b/src/compute_centro_atom.cpp
index 826071cb120..7988c74672e 100644
--- a/src/compute_centro_atom.cpp
+++ b/src/compute_centro_atom.cpp
@@ -81,6 +81,8 @@ ComputeCentroAtom::ComputeCentroAtom(LAMMPS *lmp, int narg, char **arg) :
 
 ComputeCentroAtom::~ComputeCentroAtom()
 {
+  if (copymode) return;
+
   memory->destroy(centro);
   memory->destroy(distsq);
   memory->destroy(nearest);
diff --git a/src/compute_com.h b/src/compute_com.h
index c958d1fa681..a0bcfada31e 100644
--- a/src/compute_com.h
+++ b/src/compute_com.h
@@ -31,7 +31,7 @@ class ComputeCOM : public Compute {
   void init() override;
   void compute_vector() override;
 
- private:
+ protected:
   double masstotal;
 };
 
diff --git a/src/compute_erotate_sphere_atom.cpp b/src/compute_erotate_sphere_atom.cpp
index 6199cde3917..80e3e091dca 100644
--- a/src/compute_erotate_sphere_atom.cpp
+++ b/src/compute_erotate_sphere_atom.cpp
@@ -49,6 +49,8 @@ ComputeErotateSphereAtom::ComputeErotateSphereAtom(LAMMPS *lmp, int narg, char *
 
 ComputeErotateSphereAtom::~ComputeErotateSphereAtom()
 {
+  if (copymode) return;
+
   memory->destroy(erot);
 }
 
diff --git a/src/compute_gyration.h b/src/compute_gyration.h
index 3c061f1b850..3e4659df608 100644
--- a/src/compute_gyration.h
+++ b/src/compute_gyration.h
@@ -32,7 +32,7 @@ class ComputeGyration : public Compute {
   double compute_scalar() override;
   void compute_vector() override;
 
- private:
+ protected:
   double masstotal;
 };
 
diff --git a/src/compute_inertia.h b/src/compute_inertia.h
index b1c6a2f9c4c..82a7764ccd5 100644
--- a/src/compute_inertia.h
+++ b/src/compute_inertia.h
@@ -31,7 +31,7 @@ class ComputeInertia : public Compute {
   void init() override;
   void compute_vector() override;
 
- private:
+ protected:
   double masstotal;
 };
 
diff --git a/src/compute_ke.h b/src/compute_ke.h
index 7fa530b3334..f040729fcc5 100644
--- a/src/compute_ke.h
+++ b/src/compute_ke.h
@@ -30,7 +30,7 @@ class ComputeKE : public Compute {
   void init() override;
   double compute_scalar() override;
 
- private:
+ protected:
   double pfactor;
 };
 
diff --git a/src/compute_ke_atom.cpp b/src/compute_ke_atom.cpp
index 53629de0827..e3664ec5f2b 100644
--- a/src/compute_ke_atom.cpp
+++ b/src/compute_ke_atom.cpp
@@ -40,6 +40,7 @@ ComputeKEAtom::ComputeKEAtom(LAMMPS *lmp, int narg, char **arg) :
 
 ComputeKEAtom::~ComputeKEAtom()
 {
+  if (copymode) return;
   memory->destroy(ke);
 }
 
diff --git a/src/compute_temp_partial.cpp b/src/compute_temp_partial.cpp
index 3773a39f407..ec3c01fadfa 100644
--- a/src/compute_temp_partial.cpp
+++ b/src/compute_temp_partial.cpp
@@ -56,6 +56,7 @@ ComputeTempPartial::ComputeTempPartial(LAMMPS *lmp, int narg, char **arg) :
 
 ComputeTempPartial::~ComputeTempPartial()
 {
+  if (copymode) return;
   memory->destroy(vbiasall);
   delete [] vector;
 }
diff --git a/src/compute_temp_profile.cpp b/src/compute_temp_profile.cpp
index af26fd8cb5a..6b28f7309f9 100644
--- a/src/compute_temp_profile.cpp
+++ b/src/compute_temp_profile.cpp
@@ -147,6 +147,8 @@ ComputeTempProfile::ComputeTempProfile(LAMMPS *lmp, int narg, char **arg) :
 
 ComputeTempProfile::~ComputeTempProfile()
 {
+  if (copymode) return;
+
   memory->destroy(vbin);
   memory->destroy(binave);
   memory->destroy(bin);
diff --git a/src/compute_temp_profile.h b/src/compute_temp_profile.h
index 1ce28ed2907..3667ef070e7 100644
--- a/src/compute_temp_profile.h
+++ b/src/compute_temp_profile.h
@@ -43,7 +43,7 @@ class ComputeTempProfile : public Compute {
   void restore_bias_all() override;
   double memory_usage() override;
 
- private:
+ protected:
   int xflag, yflag, zflag, ncount, outflag;
   int nbinx, nbiny, nbinz, nbins;
   int ivx, ivy, ivz;
diff --git a/src/compute_temp_ramp.cpp b/src/compute_temp_ramp.cpp
index 5382c03389c..76a75dda2d4 100644
--- a/src/compute_temp_ramp.cpp
+++ b/src/compute_temp_ramp.cpp
@@ -107,6 +107,7 @@ ComputeTempRamp::ComputeTempRamp(LAMMPS *lmp, int narg, char **arg) :
 
 ComputeTempRamp::~ComputeTempRamp()
 {
+  if (copymode) return;
   memory->destroy(vbiasall);
   delete [] vector;
 }
diff --git a/src/compute_temp_ramp.h b/src/compute_temp_ramp.h
index b8e8d894639..2629110e85f 100644
--- a/src/compute_temp_ramp.h
+++ b/src/compute_temp_ramp.h
@@ -41,7 +41,7 @@ class ComputeTempRamp : public Compute {
   void restore_bias_all() override;
   double memory_usage() override;
 
- private:
+ protected:
   int coord_dim;
   double coord_lo, coord_hi;
   int v_dim;
diff --git a/src/compute_temp_region.cpp b/src/compute_temp_region.cpp
index 47a060c0882..9729324e915 100644
--- a/src/compute_temp_region.cpp
+++ b/src/compute_temp_region.cpp
@@ -51,6 +51,8 @@ ComputeTempRegion::ComputeTempRegion(LAMMPS *lmp, int narg, char **arg) :
 
 ComputeTempRegion::~ComputeTempRegion()
 {
+  if (copymode) return;
+
   delete[] idregion;
   memory->destroy(vbiasall);
   delete[] vector;
diff --git a/src/domain.h b/src/domain.h
index 4b4835e2c2c..9cc54561f87 100644
--- a/src/domain.h
+++ b/src/domain.h
@@ -145,13 +145,13 @@ class Domain : protected Pointers {
   void closest_image(const double *const, const double *const, double *const);
   void remap(double *, imageint &);
   void remap(double *);
-  void remap_all();
+  virtual void remap_all();
   void remap_near(double *, double *);
   void unmap_inv(double *x, imageint);
   void unmap(double *, imageint);
   void unmap(const double *, imageint, double *);
   void unmap(const double *, const double *, imageint, int, double *, double *);
-  void image_flip(int, int, int);
+  virtual void image_flip(int, int, int);
   int ownatom(int, double *, imageint *, int);
 
   void define_general_triclinic(double *, double *, double *, double *);
diff --git a/src/dump.cpp b/src/dump.cpp
index b7ba04919f8..b3e6d47818d 100644
--- a/src/dump.cpp
+++ b/src/dump.cpp
@@ -1050,6 +1050,38 @@ void Dump::balance()
   delete[] request;
 }
 
+/* ----------------------------------------------------------------------
+   map the type of a dump column to the type of value its format consumes
+------------------------------------------------------------------------- */
+
+utils::FmtArg Dump::fmtarg_type(int vtype)
+{
+  switch (vtype) {
+    case Dump::INT: return utils::FmtArg::INTEGER;
+    case Dump::BIGINT: return utils::FmtArg::BIGINT;
+    case Dump::STRING:      // fallthrough
+    case Dump::STRING2: return utils::FmtArg::STRING;
+    default: return utils::FmtArg::FLOAT;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   check the format string of a single dump column against the type of its
+   value and adjust the length modifier to the size of the integer types.
+   the format strings may come from the user, so passing an argument that
+   does not match its conversion must be ruled out before it is used.
+------------------------------------------------------------------------- */
+
+void Dump::check_column_format(std::string &colformat, int vtype, int icol)
+{
+  const auto expect = fmtarg_type(vtype);
+  auto errmsg = utils::check_format(colformat, expect);
+  if (!errmsg.empty())
+    error->all(FLERR, Error::NOLASTLINE, "Invalid dump {} format for column {}: {}", id,
+               icol + 1, errmsg);
+  colformat = utils::adjust_format(colformat, expect);
+}
+
 /* ----------------------------------------------------------------------
    process params common to all dumps here
    if unknown param, call modify_param specific to the dump
diff --git a/src/dump.h b/src/dump.h
index 1ddc30d007b..b21b1eb596d 100644
--- a/src/dump.h
+++ b/src/dump.h
@@ -168,6 +168,11 @@ class Dump : protected Pointers {
   virtual void write_data(int, double *) = 0;
   virtual void write_footer() {}
 
+  // type of value a column of this dump is formatted from
+  static utils::FmtArg fmtarg_type(int vtype);
+  // check the format string of a single column and adjust its length modifier
+  void check_column_format(std::string &colformat, int vtype, int icol);
+
   void pbc_allocate();
   double compute_time();
 
diff --git a/src/dump_atom.cpp b/src/dump_atom.cpp
index 29509779f06..c333cead40f 100644
--- a/src/dump_atom.cpp
+++ b/src/dump_atom.cpp
@@ -59,13 +59,30 @@ void DumpAtom::init_style()
   // default depends on image flags
 
   delete[] format;
+  std::string lineformat;
   if (format_line_user) {
-    format = utils::strdup(std::string(format_line_user) + "\n");
+    lineformat = std::string(format_line_user) + "\n";
   } else {
-    if (image_flag == 0) format = utils::strdup(TAGINT_FORMAT " %d %g %g %g\n");
-    else format = utils::strdup(TAGINT_FORMAT " %d %g %g %g %d %d %d\n");
+    if (image_flag == 0) lineformat = TAGINT_FORMAT " %d %g %g %g\n";
+    else lineformat = TAGINT_FORMAT " %d %g %g %g %d %d %d\n";
   }
 
+  // the line format may come from the user, so it has to be checked against
+  // the values it is used with.  the length modifiers of the integer
+  // conversions are adjusted, so that a user may write %d regardless of the
+  // integer sizes LAMMPS was compiled with.
+
+  const auto tagtype = (sizeof(tagint) == sizeof(smallint)) ? utils::FmtArg::INTEGER
+                                                            : utils::FmtArg::BIGINT;
+  std::vector<utils::FmtArg> expect = {tagtype, utils::FmtArg::INTEGER, utils::FmtArg::FLOAT,
+                                       utils::FmtArg::FLOAT, utils::FmtArg::FLOAT};
+  if (image_flag) expect.insert(expect.end(), 3, utils::FmtArg::INTEGER);
+
+  auto errmsg = utils::check_format(lineformat, expect);
+  if (!errmsg.empty())
+    error->all(FLERR, Error::NOLASTLINE, "Invalid dump {} format line: {}", id, errmsg);
+  format = utils::strdup(utils::adjust_format(lineformat, expect));
+
   // setup boundary string
 
   domain->boundary_string(boundstr);
diff --git a/src/dump_custom.cpp b/src/dump_custom.cpp
index 75ca8c2341b..5550dce226f 100644
--- a/src/dump_custom.cpp
+++ b/src/dump_custom.cpp
@@ -275,18 +275,23 @@ void DumpCustom::init_style()
     if (i >= nfield) break;
     delete[] vformat[i];
 
+    std::string colformat;
     if (format_column_user[i])
-      vformat[i] = utils::strdup(std::string(format_column_user[i]) + " ");
+      colformat = format_column_user[i];
     else if (vtype[i] == Dump::INT && format_int_user)
-      vformat[i] = utils::strdup(std::string(format_int_user) + " ");
+      colformat = format_int_user;
     else if (vtype[i] == Dump::DOUBLE && format_float_user)
-      vformat[i] = utils::strdup(std::string(format_float_user) + " ");
+      colformat = format_float_user;
     else if (vtype[i] == Dump::BIGINT && format_bigint_user)
-      vformat[i] = utils::strdup(std::string(format_bigint_user) + " ");
-    else vformat[i] = utils::strdup(word + " ");
+      colformat = format_bigint_user;
+    else colformat = word;
 
-    // remove trailing blank on last column's format
-    if (i == nfield-1) vformat[i][strlen(vformat[i])-1] = '\0';
+    // the format may come from the user, so check it against the column type
+    check_column_format(colformat, vtype[i], i);
+
+    // add trailing blank, but not on the last column's format
+    if (i < nfield-1) colformat += " ";
+    vformat[i] = utils::strdup(colformat);
 
     ++i;
   }
@@ -1942,19 +1947,20 @@ int DumpCustom::modify_param(int narg, char **arg)
     if (narg < 3) utils::missing_cmd_args(FLERR, "dump_modify format", error);
 
     if (strcmp(arg[1],"int") == 0) {
+      auto errmsg = utils::check_format(arg[2], utils::FmtArg::INTEGER);
+      if (!errmsg.empty())
+        error->all(FLERR, argoff + 2, "Invalid dump_modify int format: {}", errmsg);
       delete[] format_int_user;
       format_int_user = utils::strdup(arg[2]);
-      // replace "d" in format_int_user with bigint format specifier
-      // which is BIGINT_FORMAT without the leading '%'
-      std::string ifmt = format_int_user;
-      auto found = ifmt.find('d');
-      if (found == std::string::npos)
-        error->all(FLERR, argoff + 2, "Dump_modify int format does not contain d character");
-      ifmt.replace(found, 1, std::string(BIGINT_FORMAT).substr(1));
+      // derive the format for large integers from the one given by the user
       delete[] format_bigint_user;
-      format_bigint_user = utils::strdup(ifmt);
+      format_bigint_user =
+        utils::strdup(utils::adjust_format(arg[2], utils::FmtArg::BIGINT));
 
     } else if (strcmp(arg[1],"float") == 0) {
+      auto errmsg = utils::check_format(arg[2], utils::FmtArg::FLOAT);
+      if (!errmsg.empty())
+        error->all(FLERR, argoff + 2, "Invalid dump_modify float format: {}", errmsg);
       delete[] format_float_user;
       format_float_user = utils::strdup(arg[2]);
 
@@ -1962,6 +1968,9 @@ int DumpCustom::modify_param(int narg, char **arg)
       int i = utils::inumeric(FLERR,arg[1],false,lmp) - 1;
       if (i < 0 || i >= nfield)
         error->all(FLERR, argoff + 1, "Unknown dump_modify format ID keyword: {}", arg[1]);
+      auto errmsg = utils::check_format(arg[2], fmtarg_type(vtype[i]));
+      if (!errmsg.empty())
+        error->all(FLERR, argoff + 2, "Invalid dump_modify format for column {}: {}", i + 1, errmsg);
       delete[] format_column_user[i];
       format_column_user[i] = utils::strdup(arg[2]);
     }
diff --git a/src/dump_grid.cpp b/src/dump_grid.cpp
index 356394f9a04..6aa62378f6f 100644
--- a/src/dump_grid.cpp
+++ b/src/dump_grid.cpp
@@ -216,18 +216,23 @@ void DumpGrid::init_style()
   for (const auto &word : words) {
     delete[] vformat[i];
 
+    std::string colformat;
     if (format_column_user[i])
-      vformat[i] = utils::strdup(std::string(format_column_user[i]) + " ");
+      colformat = format_column_user[i];
     else if (vtype[i] == Dump::INT && format_int_user)
-      vformat[i] = utils::strdup(std::string(format_int_user) + " ");
+      colformat = format_int_user;
     else if (vtype[i] == Dump::DOUBLE && format_float_user)
-      vformat[i] = utils::strdup(std::string(format_float_user) + " ");
+      colformat = format_float_user;
     else if (vtype[i] == Dump::BIGINT && format_bigint_user)
-      vformat[i] = utils::strdup(std::string(format_bigint_user) + " ");
-    else vformat[i] = utils::strdup(word + " ");
+      colformat = format_bigint_user;
+    else colformat = word;
 
-    // remove trailing blank on last column's format
-    if (i == nfield-1) vformat[i][strlen(vformat[i])-1] = '\0';
+    // the format may come from the user, so check it against the column type
+    check_column_format(colformat, vtype[i], i);
+
+    // add trailing blank, but not on the last column's format
+    if (i < nfield-1) colformat += " ";
+    vformat[i] = utils::strdup(colformat);
 
     ++i;
   }
@@ -767,19 +772,20 @@ int DumpGrid::modify_param(int narg, char **arg)
     if (narg < 3) error->all(FLERR,"Illegal dump_modify command");
 
     if (strcmp(arg[1],"int") == 0) {
+      auto errmsg = utils::check_format(arg[2], utils::FmtArg::INTEGER);
+      if (!errmsg.empty())
+        error->all(FLERR, "Invalid dump_modify int format: {}", errmsg);
       delete[] format_int_user;
       format_int_user = utils::strdup(arg[2]);
-      // replace "d" in format_int_user with bigint format specifier
-      // which is BIGINT_FORMAT without the leading '%'
-      std::string ifmt = format_int_user;
-      auto found = ifmt.find('d');
-      if (found == std::string::npos)
-        error->all(FLERR,"Dump_modify int format does not contain d character");
-      ifmt.replace(found, 1, std::string(BIGINT_FORMAT).substr(1));
+      // derive the format for large integers from the one given by the user
       delete[] format_bigint_user;
-      format_bigint_user = utils::strdup(ifmt);
+      format_bigint_user =
+        utils::strdup(utils::adjust_format(arg[2], utils::FmtArg::BIGINT));
 
     } else if (strcmp(arg[1],"float") == 0) {
+      auto errmsg = utils::check_format(arg[2], utils::FmtArg::FLOAT);
+      if (!errmsg.empty())
+        error->all(FLERR, "Invalid dump_modify float format: {}", errmsg);
       delete[] format_float_user;
       format_float_user = utils::strdup(arg[2]);
 
@@ -787,6 +793,9 @@ int DumpGrid::modify_param(int narg, char **arg)
       int i = utils::inumeric(FLERR,arg[1],false,lmp) - 1;
       if (i < 0 || i >= nfield)
         error->all(FLERR,"Illegal dump_modify command");
+      auto errmsg = utils::check_format(arg[2], fmtarg_type(vtype[i]));
+      if (!errmsg.empty())
+        error->all(FLERR, "Invalid dump_modify format for column {}: {}", i + 1, errmsg);
       delete[] format_column_user[i];
       format_column_user[i] = utils::strdup(arg[2]);
     }
diff --git a/src/dump_local.cpp b/src/dump_local.cpp
index e0a70e0d909..a0335a8f06a 100644
--- a/src/dump_local.cpp
+++ b/src/dump_local.cpp
@@ -194,15 +194,20 @@ void DumpLocal::init_style()
     if (i >= size_one) break;
     delete[] vformat[i];
 
+    std::string colformat;
     if (format_column_user[i])
-      vformat[i] = utils::strdup(std::string(format_column_user[i]) + " ");
+      colformat = format_column_user[i];
     else if (vtype[i] == Dump::INT && format_int_user)
-      vformat[i] = utils::strdup(std::string(format_int_user) + " ");
+      colformat = format_int_user;
     else if (vtype[i] == Dump::DOUBLE && format_float_user)
-      vformat[i] = utils::strdup(std::string(format_float_user) + " ");
+      colformat = format_float_user;
     else if (vtype[i] == Dump::BIGINT && format_bigint_user)
-      vformat[i] = utils::strdup(std::string(format_bigint_user) + " ");
-    else vformat[i] = utils::strdup(word + " ");
+      colformat = format_bigint_user;
+    else colformat = word;
+
+    // the format may come from the user, so check it against the column type
+    check_column_format(colformat, vtype[i], i);
+    vformat[i] = utils::strdup(colformat + " ");
     ++i;
   }
 
@@ -262,19 +267,20 @@ int DumpLocal::modify_param(int narg, char **arg)
       }
       return 2;
     } else if (strcmp(arg[1],"int") == 0) {
+      auto errmsg = utils::check_format(arg[2], utils::FmtArg::INTEGER);
+      if (!errmsg.empty())
+        error->all(FLERR, argoff + 2, "Invalid dump_modify int format: {}", errmsg);
       delete[] format_int_user;
       format_int_user = utils::strdup(arg[2]);
-      // replace "d" in format_int_user with bigint format specifier
-      // which is BIGINT_FORMAT without the leading '%'
-      std::string ifmt = format_int_user;
-      auto found = ifmt.find('d');
-      if (found == std::string::npos)
-        error->all(FLERR, argoff + 2, "Dump_modify int format does not contain d character");
-      ifmt.replace(found, 1, std::string(BIGINT_FORMAT).substr(1));
+      // derive the format for large integers from the one given by the user
       delete[] format_bigint_user;
-      format_bigint_user = utils::strdup(ifmt);
+      format_bigint_user =
+        utils::strdup(utils::adjust_format(arg[2], utils::FmtArg::BIGINT));
 
     } else if (strcmp(arg[1],"float") == 0) {
+      auto errmsg = utils::check_format(arg[2], utils::FmtArg::FLOAT);
+      if (!errmsg.empty())
+        error->all(FLERR, argoff + 2, "Invalid dump_modify float format: {}", errmsg);
       delete[] format_float_user;
       format_float_user = utils::strdup(arg[2]);
 
@@ -282,6 +288,9 @@ int DumpLocal::modify_param(int narg, char **arg)
       int i = utils::inumeric(FLERR,arg[1],false,lmp) - 1;
       if (i < 0 || i >= nfield)
         error->all(FLERR, 1, "Illegal dump_modify format column number {}", i);
+      auto errmsg = utils::check_format(arg[2], fmtarg_type(vtype[i]));
+      if (!errmsg.empty())
+        error->all(FLERR, argoff + 2, "Invalid dump_modify format for column {}: {}", i + 1, errmsg);
       delete[] format_column_user[i];
       format_column_user[i] = utils::strdup(arg[2]);
     }
diff --git a/src/dump_xyz.cpp b/src/dump_xyz.cpp
index 7418197419b..f6ddce882ea 100644
--- a/src/dump_xyz.cpp
+++ b/src/dump_xyz.cpp
@@ -73,10 +73,21 @@ void DumpXYZ::init_style()
 
   delete [] format;
 
+  std::string lineformat;
   if (format_line_user)
-    format = utils::strdup(fmt::format("{}\n", format_line_user));
+    lineformat = fmt::format("{}\n", format_line_user);
   else
-    format = utils::strdup(fmt::format("{}\n", format_default));
+    lineformat = fmt::format("{}\n", format_default);
+
+  // the line format may come from the user and is used with the element name
+  // and the three coordinates, so it has to be checked before it is used
+
+  const std::vector<utils::FmtArg> expect = {utils::FmtArg::STRING, utils::FmtArg::FLOAT,
+                                             utils::FmtArg::FLOAT, utils::FmtArg::FLOAT};
+  auto errmsg = utils::check_format(lineformat, expect);
+  if (!errmsg.empty())
+    error->all(FLERR, Error::NOLASTLINE, "Invalid dump {} format line: {}", id, errmsg);
+  format = utils::strdup(lineformat);
 
   // initialize typenames array to be backward compatible by default
   if (typenames == nullptr) {
diff --git a/src/fix.cpp b/src/fix.cpp
index 884ffa854be..e3cc98a6cca 100644
--- a/src/fix.cpp
+++ b/src/fix.cpp
@@ -203,7 +203,7 @@ void Fix::set_molecule(int, tagint, int, double *, double *, double *)
    energy is *much* faster.
 ------------------------------------------------------------------------- */
 
-void Fix::ev_setup(int eflag, int vflag)
+void Fix::ev_setup(int eflag, int vflag, int alloc)
 {
   int i,n;
 
@@ -234,18 +234,24 @@ void Fix::ev_setup(int eflag, int vflag)
 
   if (eflag_atom && atom->nlocal > maxeatom) {
     maxeatom = atom->nmax;
-    memory->destroy(eatom);
-    memory->create(eatom,maxeatom,"fix:eatom");
+    if (alloc) {
+      memory->destroy(eatom);
+      memory->create(eatom,maxeatom,"fix:eatom");
+    }
   }
   if (vflag_atom && atom->nlocal > maxvatom) {
     maxvatom = atom->nmax;
-    memory->destroy(vatom);
-    memory->create(vatom,maxvatom,6,"fix:vatom");
+    if (alloc) {
+      memory->destroy(vatom);
+      memory->create(vatom,maxvatom,6,"fix:vatom");
+    }
   }
   if (cvflag_atom && atom->nlocal > maxcvatom) {
     maxcvatom = atom->nmax;
-    memory->destroy(cvatom);
-    memory->create(cvatom,maxcvatom,9,"fix:cvatom");
+    if (alloc) {
+      memory->destroy(cvatom);
+      memory->create(cvatom,maxcvatom,9,"fix:cvatom");
+    }
   }
 
   // zero accumulators
@@ -253,11 +259,11 @@ void Fix::ev_setup(int eflag, int vflag)
   // fixes tally it individually via fix_modify energy yes and compute_scalar()
 
   if (vflag_global) for (i = 0; i < 6; i++) virial[i] = 0.0;
-  if (eflag_atom) {
+  if (eflag_atom && alloc) {
     n = atom->nlocal;
     for (i = 0; i < n; i++) eatom[i] = 0.0;
   }
-  if (vflag_atom) {
+  if (vflag_atom && alloc) {
     n = atom->nlocal;
     for (i = 0; i < n; i++) {
       vatom[i][0] = 0.0;
@@ -268,7 +274,7 @@ void Fix::ev_setup(int eflag, int vflag)
       vatom[i][5] = 0.0;
     }
   }
-  if (cvflag_atom) {
+  if (cvflag_atom && alloc) {
     n = atom->nlocal;
     for (i = 0; i < n; i++) {
       cvatom[i][0] = 0.0;
@@ -291,7 +297,7 @@ void Fix::ev_setup(int eflag, int vflag)
    if thermo_virial is not set, virial tallying is disabled
 ------------------------------------------------------------------------- */
 
-void Fix::v_setup(int vflag)
+void Fix::v_setup(int vflag, int alloc)
 {
   int i,n;
 
@@ -310,19 +316,23 @@ void Fix::v_setup(int vflag)
 
   if (vflag_atom && atom->nlocal > maxvatom) {
     maxvatom = atom->nmax;
-    memory->destroy(vatom);
-    memory->create(vatom,maxvatom,6,"fix:vatom");
+    if (alloc) {
+      memory->destroy(vatom);
+      memory->create(vatom,maxvatom,6,"fix:vatom");
+    }
   }
   if (cvflag_atom && atom->nlocal > maxcvatom) {
     maxcvatom = atom->nmax;
-    memory->destroy(cvatom);
-    memory->create(cvatom,maxcvatom,9,"fix:cvatom");
+    if (alloc) {
+      memory->destroy(cvatom);
+      memory->create(cvatom,maxcvatom,9,"fix:cvatom");
+    }
   }
 
   // zero accumulators
 
   if (vflag_global) for (i = 0; i < 6; i++) virial[i] = 0.0;
-  if (vflag_atom) {
+  if (vflag_atom && alloc) {
     n = atom->nlocal;
     for (i = 0; i < n; i++) {
       vatom[i][0] = 0.0;
@@ -333,7 +343,7 @@ void Fix::v_setup(int vflag)
       vatom[i][5] = 0.0;
     }
   }
-  if (cvflag_atom) {
+  if (cvflag_atom && alloc) {
     n = atom->nlocal;
     for (i = 0; i < n; i++) {
       cvatom[i][0] = 0.0;
diff --git a/src/fix.h b/src/fix.h
index 5f259a666c3..ab4d6897b96 100644
--- a/src/fix.h
+++ b/src/fix.h
@@ -282,25 +282,34 @@ class Fix : protected Pointers {
 
   int dynamic;    // recount atoms for temperature computes
 
-  void ev_init(int eflag, int vflag)
+  // alloc = 0 tells ev_setup()/v_setup() to only update the flags and the
+  // maxeatom/maxvatom/maxcvatom sizes, but not to allocate or zero any of the
+  // plain per-atom arrays.  Styles that manage eatom/vatom themselves (e.g.
+  // the KOKKOS variants, which store them in dual views) must pass alloc = 0,
+  // since otherwise the plain arrays allocated here are orphaned by the style.
+  // Note that this covers cvatom as well: a style that passes alloc = 0 has to
+  // provide the centroid virial itself or set centroidstressflag to
+  // CENTROID_NOTAVAIL, since cvatom is then left unallocated.
+
+  void ev_init(int eflag, int vflag, int alloc = 1)
   {
     if ((eflag && thermo_energy) || (vflag && thermo_virial))
-      ev_setup(eflag, vflag);
+      ev_setup(eflag, vflag, alloc);
     else
       evflag = eflag_either = eflag_global = eflag_atom = eflag_only = vflag_either = vflag_global =
           vflag_atom = cvflag_atom = 0;
   }
-  void ev_setup(int, int);
+  void ev_setup(int, int, int alloc = 1);
   void ev_tally(int, int *, double, double, double *);
 
-  void v_init(int vflag)
+  void v_init(int vflag, int alloc = 1)
   {
     if (vflag && thermo_virial)
-      v_setup(vflag);
+      v_setup(vflag, alloc);
     else
       evflag = vflag_either = vflag_global = vflag_atom = cvflag_atom = 0;
   }
-  void v_setup(int);
+  void v_setup(int, int alloc = 1);
   void v_tally(int, int *, double, double *);
   void v_tally(int, int *, double, double *, int, int, int[][2], double *, double[][3]);
   void v_tally(int, int *, double, double *, double[][3], double[][3], double[]);
diff --git a/src/fix_ave_chunk.cpp b/src/fix_ave_chunk.cpp
index 30093890fb0..bc393bdc84e 100644
--- a/src/fix_ave_chunk.cpp
+++ b/src/fix_ave_chunk.cpp
@@ -216,6 +216,9 @@ FixAveChunk::FixAveChunk(LAMMPS *lmp, int narg, char **arg) :
       iarg += 1;
     } else if (strcmp(arg[iarg],"format") == 0) {
       if (iarg+2 > nargnew)  utils::missing_cmd_args(FLERR, "fix ave/chunk format", error);
+      auto errmsg = utils::check_format(arg[iarg+1], utils::FmtArg::FLOAT);
+      if (!errmsg.empty())
+        error->all(FLERR, iarg+1, "Invalid fix ave/chunk format argument: {}", errmsg);
       delete[] format;
       format = utils::strdup(arg[iarg+1]);
       iarg += 2;
diff --git a/src/fix_ave_time.cpp b/src/fix_ave_time.cpp
index a00d514e735..18186e81904 100644
--- a/src/fix_ave_time.cpp
+++ b/src/fix_ave_time.cpp
@@ -1073,6 +1073,9 @@ void FixAveTime::options(int iarg, int narg, char **arg)
       iarg += 1;
     } else if (strcmp(arg[iarg],"format") == 0) {
       if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix ave/time format", error);
+      auto errmsg = utils::check_format(arg[iarg+1], utils::FmtArg::FLOAT);
+      if (!errmsg.empty())
+        error->all(FLERR, iarg+1, "Invalid fix ave/time format argument: {}", errmsg);
       delete[] format;
       format = utils::strdup(arg[iarg+1]);
       iarg += 2;
diff --git a/src/fix_deform.cpp b/src/fix_deform.cpp
index c95c57b9a44..259d283d4e8 100644
--- a/src/fix_deform.cpp
+++ b/src/fix_deform.cpp
@@ -778,6 +778,13 @@ void FixDeform::init()
     image flags to new values, making eqs in doc of Domain:image_flip incorrect
 ------------------------------------------------------------------------- */
 
+void FixDeform::migrate_atoms()
+{
+  irregular->migrate_atoms();
+}
+
+/* ---------------------------------------------------------------------- */
+
 void FixDeform::pre_exchange()
 {
   if (flip == 0) return;
@@ -821,7 +828,7 @@ void FixDeform::pre_exchange()
   domain->remap_all();
 
   domain->x2lamda(atom->nlocal);
-  irregular->migrate_atoms();
+  migrate_atoms();
   domain->lamda2x(atom->nlocal);
 
   flip = 0;
diff --git a/src/fix_deform.h b/src/fix_deform.h
index f36f4d85424..d79972ca75c 100644
--- a/src/fix_deform.h
+++ b/src/fix_deform.h
@@ -37,6 +37,10 @@ class FixDeform : public Fix {
   int setmask() override;
   void init() override;
   void pre_exchange() override;
+
+  // the atom migration is a separate step so that an accelerator version can
+  // move the per-atom data to the side this runs on and back
+  virtual void migrate_atoms();
   void end_of_step() override;
   void write_restart(FILE *) override;
   void restart(char *buf) override;
diff --git a/src/fix_efield.cpp b/src/fix_efield.cpp
index 24a5724cd69..655bf46949b 100644
--- a/src/fix_efield.cpp
+++ b/src/fix_efield.cpp
@@ -305,7 +305,7 @@ void FixEfield::post_force(int vflag)
 
   // reallocate efield array if necessary
 
-  if ((varflag == ATOM) && (atom->nmax > maxatom)) {
+  if (((varflag == ATOM) || (estyle == ATOM) || (pstyle == ATOM)) && (atom->nmax > maxatom)) {
     maxatom = atom->nmax;
     memory->destroy(efield);
     memory->create(efield, maxatom, 4, "efield:efield");
diff --git a/src/fix_halt.cpp b/src/fix_halt.cpp
index 3e7d08c659a..96f8ae59643 100644
--- a/src/fix_halt.cpp
+++ b/src/fix_halt.cpp
@@ -144,6 +144,8 @@ FixHalt::FixHalt(LAMMPS *lmp, int narg, char **arg) :
 
 FixHalt::~FixHalt()
 {
+  if (copymode) return;
+
   delete[] idvar;
   delete[] dlimit_path;
 }
diff --git a/src/fix_halt.h b/src/fix_halt.h
index 8d69ebbff58..1aecd91ee42 100644
--- a/src/fix_halt.h
+++ b/src/fix_halt.h
@@ -34,7 +34,7 @@ class FixHalt : public Fix {
   void min_post_force(int) override;
   void post_run() override;
 
- private:
+ protected:
   int attribute, operation, eflag, msgflag, ivar, uflag;
   bool triggered;
   bigint nextstep, thisstep;
@@ -42,7 +42,7 @@ class FixHalt : public Fix {
   char *idvar;
   char *dlimit_path;
 
-  double bondmax();
+  virtual double bondmax();
   double tlimit();
   double diskfree();
 };
diff --git a/src/fix_heat.cpp b/src/fix_heat.cpp
index 1019d38c4d7..d9513da10f7 100644
--- a/src/fix_heat.cpp
+++ b/src/fix_heat.cpp
@@ -35,8 +35,6 @@
 using namespace LAMMPS_NS;
 using namespace FixConst;
 
-enum { CONSTANT, EQUAL, ATOM };
-
 /* ---------------------------------------------------------------------- */
 
 FixHeat::FixHeat(LAMMPS *lmp, int narg, char **arg) :
@@ -86,6 +84,7 @@ FixHeat::FixHeat(LAMMPS *lmp, int narg, char **arg) :
 
 FixHeat::~FixHeat()
 {
+  if (copymode) return;
   delete[] hstr;
   delete[] idregion;
   memory->destroy(vheat);
diff --git a/src/fix_heat.h b/src/fix_heat.h
index d525ec80472..e5bb43d59de 100644
--- a/src/fix_heat.h
+++ b/src/fix_heat.h
@@ -34,7 +34,9 @@ class FixHeat : public Fix {
   double compute_scalar() override;
   double memory_usage() override;
 
- private:
+ protected:
+  enum { CONSTANT, EQUAL, ATOM };    // values of hstyle
+
   double heat_input;
   double masstotal;
   double scale;
diff --git a/src/fix_indent.cpp b/src/fix_indent.cpp
index 8ecd6e8a732..0e78a567732 100644
--- a/src/fix_indent.cpp
+++ b/src/fix_indent.cpp
@@ -193,6 +193,7 @@ FixIndent::FixIndent(LAMMPS *lmp, int narg, char **arg) :
 
 FixIndent::~FixIndent()
 {
+  if (copymode) return;
   delete[] xstr;
   delete[] ystr;
   delete[] zstr;
diff --git a/src/fix_press_berendsen.cpp b/src/fix_press_berendsen.cpp
index 3437e81c048..5453e53979a 100644
--- a/src/fix_press_berendsen.cpp
+++ b/src/fix_press_berendsen.cpp
@@ -230,6 +230,8 @@ FixPressBerendsen::FixPressBerendsen(LAMMPS *lmp, int narg, char **arg) :
 
 FixPressBerendsen::~FixPressBerendsen()
 {
+  if (copymode) return;
+
   // delete temperature and pressure if fix created them
 
   if (tflag) modify->delete_compute(id_temp);
diff --git a/src/fix_press_berendsen.h b/src/fix_press_berendsen.h
index ddbe31e7ed3..b78f64132d8 100644
--- a/src/fix_press_berendsen.h
+++ b/src/fix_press_berendsen.h
@@ -52,7 +52,7 @@ class FixPressBerendsen : public Fix {
   int tflag, pflag;
 
   void couple();
-  void remap();
+  virtual void remap();
 };
 
 }    // namespace LAMMPS_NS
diff --git a/src/fix_press_langevin.cpp b/src/fix_press_langevin.cpp
index 0696580d592..5ffffd82cb4 100644
--- a/src/fix_press_langevin.cpp
+++ b/src/fix_press_langevin.cpp
@@ -384,6 +384,8 @@ FixPressLangevin::FixPressLangevin(LAMMPS *lmp, int narg, char **arg) :
 
 FixPressLangevin::~FixPressLangevin()
 {
+  if (copymode) return;
+
   delete random;
   delete irregular;
 
diff --git a/src/fix_press_langevin.h b/src/fix_press_langevin.h
index 3efc4b35b13..c903350e88e 100644
--- a/src/fix_press_langevin.h
+++ b/src/fix_press_langevin.h
@@ -70,7 +70,7 @@ class FixPressLangevin : public Fix {
   void couple_pressure();
   void couple_kinetic();
   void couple_beta();
-  void remap();
+  virtual void remap();
 };
 
 }    // namespace LAMMPS_NS
diff --git a/src/fix_store_force.cpp b/src/fix_store_force.cpp
index 3ca4c5e69ba..f11e93f086f 100644
--- a/src/fix_store_force.cpp
+++ b/src/fix_store_force.cpp
@@ -48,6 +48,8 @@ FixStoreForce::FixStoreForce(LAMMPS *lmp, int narg, char **arg) :
 
 FixStoreForce::~FixStoreForce()
 {
+  if (copymode) return;
+
   memory->destroy(foriginal);
 }
 
diff --git a/src/fix_store_force.h b/src/fix_store_force.h
index 927ad76f38d..fdad5e7e4b7 100644
--- a/src/fix_store_force.h
+++ b/src/fix_store_force.h
@@ -37,7 +37,7 @@ class FixStoreForce : public Fix {
   void min_post_force(int) override;
   double memory_usage() override;
 
- private:
+ protected:
   int nlevels_respa;
   int nmax;
   double **foriginal;    // stored force on atoms
diff --git a/src/fix_wall.cpp b/src/fix_wall.cpp
index e104714db88..47b0e791435 100644
--- a/src/fix_wall.cpp
+++ b/src/fix_wall.cpp
@@ -465,7 +465,7 @@ void FixWall::post_force(int vflag)
 {
   // virial setup
 
-  v_init(vflag);
+  v_setup_peratom(vflag);
 
   // energy intialize.
   // eflag is used to track whether wall energies have been communicated.
diff --git a/src/fix_wall.h b/src/fix_wall.h
index f863ccf182b..dd2b3aa84a9 100644
--- a/src/fix_wall.h
+++ b/src/fix_wall.h
@@ -47,6 +47,14 @@ class FixWall : public Fix {
 
   virtual void precompute(int) = 0;
   virtual void wall_particle(int, int, double) = 0;
+
+  // set up the per-atom virial storage at the beginning of post_force().
+  // accelerator styles that keep the per-atom virial in their own arrays
+  // override this and pass alloc = 0 to v_init(), so that the plain
+  // base-class vatom array is not allocated behind their back.
+
+  virtual void v_setup_peratom(int vflag) { v_init(vflag); }
+
   static void update_image_plane(int, int, double, double **, class Domain *);
 
  protected:
diff --git a/src/grid2d.h b/src/grid2d.h
index 9b8b3bb3795..082d7b160b5 100644
--- a/src/grid2d.h
+++ b/src/grid2d.h
@@ -94,7 +94,7 @@ class Grid2d : protected Pointers {
   int procylo, procyhi;    // not used for comm_style = tiled
 
   int ghostxlo, ghostxhi;    // # of my owned grid planes needed
-  int ghostylo, ghostyhi;    // by neighobr procs in each dir as their ghost planes
+  int ghostylo, ghostyhi;    // by neighbor procs in each dir as their ghost planes
 
   // swap = exchange of owned and ghost grid cells between 2 procs, including self
 
diff --git a/src/input.cpp b/src/input.cpp
index 9b8361460a7..ca45233e111 100644
--- a/src/input.cpp
+++ b/src/input.cpp
@@ -649,10 +649,11 @@ void Input::substitute(char *&str, char *&str2, int &max, int &max2, int flag)
           *fmtflag='\0';
         }
 
-        // quick check for proper format string
+        // check that the format string matches the floating point value
 
-        if (!utils::strmatch(fmtstr,R"(%[0-9 ]*\.[0-9]+[efgEFG])"))
-          error->all(FLERR,"Incorrect conversion in format string {}", fmtstr);
+        auto errmsg = utils::check_format(fmtstr, utils::FmtArg::FLOAT);
+        if (!errmsg.empty())
+          error->all(FLERR,"Invalid format string in immediate variable: {}", errmsg);
 
         immediate = utils::sprintf(fmtstr, variable->compute_equal(var));
         value = immediate.c_str();
diff --git a/src/math_extra.cpp b/src/math_extra.cpp
index 379f08f3304..c2a3c7e6106 100644
--- a/src/math_extra.cpp
+++ b/src/math_extra.cpp
@@ -482,7 +482,7 @@ void quat_to_mat_trans(const double *quat, double mat[3][3])
 /* ----------------------------------------------------------------------
    compute space-frame inertia tensor of an ellipsoid
    shape = 3 semiaxes of ellipsoid
-   quat = orientiation quaternion of ellipsoid
+   quat = orientation quaternion of ellipsoid
    return symmetric inertia tensor as 6-vector in Voigt ordering
 ------------------------------------------------------------------------- */
 
@@ -532,7 +532,7 @@ void inertia_ellipsoid(double *idiag, double *quat, double *inertia)
 /* ----------------------------------------------------------------------
    compute space-frame inertia tensor of a line segment in 2d
    length = length of line
-   theta = orientiation of line
+   theta = orientation of line
    return symmetric inertia tensor as 6-vector in Voigt ordering
 ------------------------------------------------------------------------- */
 
@@ -611,7 +611,7 @@ void inertia_triangle(double *v0, double *v1, double *v2,
 /* ----------------------------------------------------------------------
    compute space-frame inertia tensor of a triangle
    idiag = previously computed diagonal inertia tensor
-   quat = orientiation quaternion of triangle
+   quat = orientation quaternion of triangle
    return symmetric inertia tensor as 6-vector in Voigt ordering
 ------------------------------------------------------------------------- */
 
diff --git a/src/nbin.cpp b/src/nbin.cpp
index d4f00899dea..ec8760e25e2 100644
--- a/src/nbin.cpp
+++ b/src/nbin.cpp
@@ -27,6 +27,7 @@ using namespace LAMMPS_NS;
 NBin::NBin(LAMMPS *lmp) : Pointers(lmp), bboxlo(nullptr), bboxhi(nullptr), cutcollectionsq(nullptr)
 {
   last_bin = -1;
+  copymode = 0;
   mbins = maxbin = maxatom = 0;
   binhead = nullptr;
   bins = nullptr;
@@ -60,6 +61,9 @@ NBin::NBin(LAMMPS *lmp) : Pointers(lmp), bboxlo(nullptr), bboxhi(nullptr), cutco
 
 NBin::~NBin()
 {
+  // a copy made for a device functor must not free what the original owns
+  if (copymode) return;
+
   memory->destroy(binhead);
   memory->destroy(bins);
   memory->destroy(atom2bin);
diff --git a/src/nbin.h b/src/nbin.h
index 4b0e1d8ac16..b39ab9e4006 100644
--- a/src/nbin.h
+++ b/src/nbin.h
@@ -23,6 +23,7 @@ namespace LAMMPS_NS {
 class NBin : protected Pointers {
  public:
   int istyle;              // 1-N index into binnames
+  int copymode;            // 1 while a copy of this object lives in a device functor
   bigint last_bin;         // last timestep atoms were binned
   double cutoff_custom;    // cutoff set by requestor
 
diff --git a/src/neigh_list.cpp b/src/neigh_list.cpp
index 84ae126a270..ae7650b6835 100644
--- a/src/neigh_list.cpp
+++ b/src/neigh_list.cpp
@@ -21,6 +21,8 @@
 #include "neighbor.h"
 #include "neigh_request.h"
 
+#include <cstring>
+
 using namespace LAMMPS_NS;
 
 static constexpr int PGDELTA = 1;
@@ -229,6 +231,9 @@ void NeighList::grow(int nlocal, int nall)
   memory->create(numneigh,maxatom,"neighlist:numneigh");
   firstneigh = (int **) memory->smalloc(maxatom*sizeof(int *),
                                         "neighlist:firstneigh");
+  memset(ilist,0,maxatom*sizeof(int));
+  memset(numneigh,0,maxatom*sizeof(int));
+  memset(firstneigh,0,maxatom*sizeof(int *));
 
   if (respainner) {
     memory->destroy(ilist_inner);
@@ -238,6 +243,9 @@ void NeighList::grow(int nlocal, int nall)
     memory->create(numneigh_inner,maxatom,"neighlist:numneigh_inner");
     firstneigh_inner = (int **) memory->smalloc(maxatom*sizeof(int *),
                                                 "neighlist:firstneigh_inner");
+    memset(ilist_inner,0,maxatom*sizeof(int));
+    memset(numneigh_inner,0,maxatom*sizeof(int));
+    memset(firstneigh_inner,0,maxatom*sizeof(int *));
   }
 
   if (respamiddle) {
@@ -248,6 +256,9 @@ void NeighList::grow(int nlocal, int nall)
     memory->create(numneigh_middle,maxatom,"neighlist:numneigh_middle");
     firstneigh_middle = (int **) memory->smalloc(maxatom*sizeof(int *),
                                                  "neighlist:firstneigh_middle");
+    memset(ilist_middle,0,maxatom*sizeof(int));
+    memset(numneigh_middle,0,maxatom*sizeof(int));
+    memset(firstneigh_middle,0,maxatom*sizeof(int *));
   }
 }
 
diff --git a/src/pack.h b/src/pack.h
index 58284f83fa1..e36bffa4151 100644
--- a/src/pack.h
+++ b/src/pack.h
@@ -52,7 +52,7 @@ struct pack_plan_3d {
    pack from data -> buf
 ------------------------------------------------------------------------- */
 
-static void pack_3d(PACK_DATA *data, PACK_DATA *buf, struct pack_plan_3d *plan)
+static inline void pack_3d(PACK_DATA *data, PACK_DATA *buf, struct pack_plan_3d *plan)
 {
   int in, out, fast, mid, slow;
   int nfast, nmid, nslow, nstride_line, nstride_plane, plane;
@@ -77,7 +77,7 @@ static void pack_3d(PACK_DATA *data, PACK_DATA *buf, struct pack_plan_3d *plan)
    unpack from buf -> data
 ------------------------------------------------------------------------- */
 
-static void unpack_3d(PACK_DATA *buf, PACK_DATA *data, struct pack_plan_3d *plan)
+static inline void unpack_3d(PACK_DATA *buf, PACK_DATA *data, struct pack_plan_3d *plan)
 {
   int in, out, fast, mid, slow;
   int nfast, nmid, nslow, nstride_line, nstride_plane, plane;
@@ -102,7 +102,7 @@ static void unpack_3d(PACK_DATA *buf, PACK_DATA *data, struct pack_plan_3d *plan
    unpack from buf -> data, one axis permutation, 1 value/element
 ------------------------------------------------------------------------- */
 
-static void unpack_3d_permute1_1(PACK_DATA *buf, PACK_DATA *data, struct pack_plan_3d *plan)
+static inline void unpack_3d_permute1_1(PACK_DATA *buf, PACK_DATA *data, struct pack_plan_3d *plan)
 {
   int in, out, fast, mid, slow;
   int nfast, nmid, nslow, nstride_line, nstride_plane, plane;
@@ -127,7 +127,7 @@ static void unpack_3d_permute1_1(PACK_DATA *buf, PACK_DATA *data, struct pack_pl
    unpack from buf -> data, one axis permutation, 2 values/element
 ------------------------------------------------------------------------- */
 
-static void unpack_3d_permute1_2(PACK_DATA *buf, PACK_DATA *data, struct pack_plan_3d *plan)
+static inline void unpack_3d_permute1_2(PACK_DATA *buf, PACK_DATA *data, struct pack_plan_3d *plan)
 {
   int in, out, fast, mid, slow;
   int nfast, nmid, nslow, nstride_line, nstride_plane, plane;
@@ -155,7 +155,7 @@ static void unpack_3d_permute1_2(PACK_DATA *buf, PACK_DATA *data, struct pack_pl
    unpack from buf -> data, one axis permutation, nqty values/element
 ------------------------------------------------------------------------- */
 
-static void unpack_3d_permute1_n(PACK_DATA *buf, PACK_DATA *data, struct pack_plan_3d *plan)
+static inline void unpack_3d_permute1_n(PACK_DATA *buf, PACK_DATA *data, struct pack_plan_3d *plan)
 
 {
   int in, out, iqty, instart, fast, mid, slow;
@@ -185,7 +185,7 @@ static void unpack_3d_permute1_n(PACK_DATA *buf, PACK_DATA *data, struct pack_pl
    unpack from buf -> data, two axis permutation, 1 value/element
 ------------------------------------------------------------------------- */
 
-static void unpack_3d_permute2_1(PACK_DATA *buf, PACK_DATA *data, struct pack_plan_3d *plan)
+static inline void unpack_3d_permute2_1(PACK_DATA *buf, PACK_DATA *data, struct pack_plan_3d *plan)
 
 {
   int in, out, fast, mid, slow;
@@ -210,7 +210,7 @@ static void unpack_3d_permute2_1(PACK_DATA *buf, PACK_DATA *data, struct pack_pl
    unpack from buf -> data, two axis permutation, 2 values/element
 ------------------------------------------------------------------------- */
 
-static void unpack_3d_permute2_2(PACK_DATA *buf, PACK_DATA *data, struct pack_plan_3d *plan)
+static inline void unpack_3d_permute2_2(PACK_DATA *buf, PACK_DATA *data, struct pack_plan_3d *plan)
 
 {
   int in, out, fast, mid, slow;
@@ -238,7 +238,7 @@ static void unpack_3d_permute2_2(PACK_DATA *buf, PACK_DATA *data, struct pack_pl
    unpack from buf -> data, two axis permutation, nqty values/element
 ------------------------------------------------------------------------- */
 
-static void unpack_3d_permute2_n(PACK_DATA *buf, PACK_DATA *data, struct pack_plan_3d *plan)
+static inline void unpack_3d_permute2_n(PACK_DATA *buf, PACK_DATA *data, struct pack_plan_3d *plan)
 
 {
   int in, out, iqty, instart, fast, mid, slow;
@@ -275,7 +275,7 @@ static void unpack_3d_permute2_n(PACK_DATA *buf, PACK_DATA *data, struct pack_pl
    pack from data -> buf
 ------------------------------------------------------------------------- */
 
-static void pack_3d(PACK_DATA *data, PACK_DATA *buf, struct pack_plan_3d *plan)
+static inline void pack_3d(PACK_DATA *data, PACK_DATA *buf, struct pack_plan_3d *plan)
 
 {
   PACK_DATA *in, *out, *begin, *end;
@@ -303,7 +303,7 @@ static void pack_3d(PACK_DATA *data, PACK_DATA *buf, struct pack_plan_3d *plan)
    unpack from buf -> data
 ------------------------------------------------------------------------- */
 
-static void unpack_3d(PACK_DATA *buf, PACK_DATA *data, struct pack_plan_3d *plan)
+static inline void unpack_3d(PACK_DATA *buf, PACK_DATA *data, struct pack_plan_3d *plan)
 
 {
   PACK_DATA *in, *out, *begin, *end;
@@ -331,7 +331,7 @@ static void unpack_3d(PACK_DATA *buf, PACK_DATA *data, struct pack_plan_3d *plan
    unpack from buf -> data, one axis permutation, 1 value/element
 ------------------------------------------------------------------------- */
 
-static void unpack_3d_permute1_1(PACK_DATA *buf, PACK_DATA *data, struct pack_plan_3d *plan)
+static inline void unpack_3d_permute1_1(PACK_DATA *buf, PACK_DATA *data, struct pack_plan_3d *plan)
 
 {
   PACK_DATA *in, *out, *begin, *end;
@@ -359,7 +359,7 @@ static void unpack_3d_permute1_1(PACK_DATA *buf, PACK_DATA *data, struct pack_pl
    unpack from buf -> data, one axis permutation, 2 values/element
 ------------------------------------------------------------------------- */
 
-static void unpack_3d_permute1_2(PACK_DATA *buf, PACK_DATA *data, struct pack_plan_3d *plan)
+static inline void unpack_3d_permute1_2(PACK_DATA *buf, PACK_DATA *data, struct pack_plan_3d *plan)
 
 {
   PACK_DATA *in, *out, *begin, *end;
@@ -390,7 +390,7 @@ static void unpack_3d_permute1_2(PACK_DATA *buf, PACK_DATA *data, struct pack_pl
    unpack from buf -> data, one axis permutation, nqty values/element
 ------------------------------------------------------------------------- */
 
-static void unpack_3d_permute1_n(PACK_DATA *buf, PACK_DATA *data, struct pack_plan_3d *plan)
+static inline void unpack_3d_permute1_n(PACK_DATA *buf, PACK_DATA *data, struct pack_plan_3d *plan)
 
 {
   PACK_DATA *in, *out, *instart, *begin, *end;
@@ -422,7 +422,7 @@ static void unpack_3d_permute1_n(PACK_DATA *buf, PACK_DATA *data, struct pack_pl
    unpack from buf -> data, two axis permutation, 1 value/element
 ------------------------------------------------------------------------- */
 
-static void unpack_3d_permute2_1(PACK_DATA *buf, PACK_DATA *data, struct pack_plan_3d *plan)
+static inline void unpack_3d_permute2_1(PACK_DATA *buf, PACK_DATA *data, struct pack_plan_3d *plan)
 
 {
   PACK_DATA *in, *out, *begin, *end;
@@ -449,7 +449,7 @@ static void unpack_3d_permute2_1(PACK_DATA *buf, PACK_DATA *data, struct pack_pl
    unpack from buf -> data, two axis permutation, 2 values/element
 ------------------------------------------------------------------------- */
 
-static void unpack_3d_permute2_2(PACK_DATA *buf, PACK_DATA *data, struct pack_plan_3d *plan)
+static inline void unpack_3d_permute2_2(PACK_DATA *buf, PACK_DATA *data, struct pack_plan_3d *plan)
 
 {
   PACK_DATA *in, *out, *begin, *end;
@@ -479,7 +479,7 @@ static void unpack_3d_permute2_2(PACK_DATA *buf, PACK_DATA *data, struct pack_pl
    unpack from buf -> data, two axis permutation, nqty values/element
 ------------------------------------------------------------------------- */
 
-static void unpack_3d_permute2_n(PACK_DATA *buf, PACK_DATA *data, struct pack_plan_3d *plan)
+static inline void unpack_3d_permute2_n(PACK_DATA *buf, PACK_DATA *data, struct pack_plan_3d *plan)
 
 {
   PACK_DATA *in, *out, *instart, *begin, *end;
@@ -520,7 +520,7 @@ static void unpack_3d_permute2_n(PACK_DATA *buf, PACK_DATA *data, struct pack_pl
    pack from data -> buf
 ------------------------------------------------------------------------- */
 
-static void pack_3d(PACK_DATA *data, PACK_DATA *buf, struct pack_plan_3d *plan)
+static inline void pack_3d(PACK_DATA *data, PACK_DATA *buf, struct pack_plan_3d *plan)
 
 {
   PACK_DATA *in, *out;
@@ -549,7 +549,7 @@ static void pack_3d(PACK_DATA *data, PACK_DATA *buf, struct pack_plan_3d *plan)
    unpack from buf -> data
 ------------------------------------------------------------------------- */
 
-static void unpack_3d(PACK_DATA *buf, PACK_DATA *data, struct pack_plan_3d *plan)
+static inline void unpack_3d(PACK_DATA *buf, PACK_DATA *data, struct pack_plan_3d *plan)
 
 {
   PACK_DATA *in, *out;
@@ -578,7 +578,7 @@ static void unpack_3d(PACK_DATA *buf, PACK_DATA *data, struct pack_plan_3d *plan
    unpack from buf -> data, one axis permutation, 1 value/element
 ------------------------------------------------------------------------- */
 
-static void unpack_3d_permute1_1(PACK_DATA *buf, PACK_DATA *data, struct pack_plan_3d *plan)
+static inline void unpack_3d_permute1_1(PACK_DATA *buf, PACK_DATA *data, struct pack_plan_3d *plan)
 
 {
   PACK_DATA *in, *out, *begin, *end;
@@ -606,7 +606,7 @@ static void unpack_3d_permute1_1(PACK_DATA *buf, PACK_DATA *data, struct pack_pl
    unpack from buf -> data, one axis permutation, 2 values/element
 ------------------------------------------------------------------------- */
 
-static void unpack_3d_permute1_2(PACK_DATA *buf, PACK_DATA *data, struct pack_plan_3d *plan)
+static inline void unpack_3d_permute1_2(PACK_DATA *buf, PACK_DATA *data, struct pack_plan_3d *plan)
 
 {
   PACK_DATA *in, *out, *begin, *end;
@@ -637,7 +637,7 @@ static void unpack_3d_permute1_2(PACK_DATA *buf, PACK_DATA *data, struct pack_pl
    unpack from buf -> data, one axis permutation, nqty values/element
 ------------------------------------------------------------------------- */
 
-static void unpack_3d_permute1_n(PACK_DATA *buf, PACK_DATA *data, struct pack_plan_3d *plan)
+static inline void unpack_3d_permute1_n(PACK_DATA *buf, PACK_DATA *data, struct pack_plan_3d *plan)
 
 {
   PACK_DATA *in, *out, *instart, *begin, *end;
@@ -669,7 +669,7 @@ static void unpack_3d_permute1_n(PACK_DATA *buf, PACK_DATA *data, struct pack_pl
    unpack from buf -> data, two axis permutation, 1 value/element
 ------------------------------------------------------------------------- */
 
-static void unpack_3d_permute2_1(PACK_DATA *buf, PACK_DATA *data, struct pack_plan_3d *plan)
+static inline void unpack_3d_permute2_1(PACK_DATA *buf, PACK_DATA *data, struct pack_plan_3d *plan)
 
 {
   PACK_DATA *in, *out, *begin, *end;
@@ -696,7 +696,7 @@ static void unpack_3d_permute2_1(PACK_DATA *buf, PACK_DATA *data, struct pack_pl
    unpack from buf -> data, two axis permutation, 2 values/element
 ------------------------------------------------------------------------- */
 
-static void unpack_3d_permute2_2(PACK_DATA *buf, PACK_DATA *data, struct pack_plan_3d *plan)
+static inline void unpack_3d_permute2_2(PACK_DATA *buf, PACK_DATA *data, struct pack_plan_3d *plan)
 
 {
   PACK_DATA *in, *out, *begin, *end;
@@ -726,7 +726,7 @@ static void unpack_3d_permute2_2(PACK_DATA *buf, PACK_DATA *data, struct pack_pl
    unpack from buf -> data, two axis permutation, nqty values/element
 ------------------------------------------------------------------------- */
 
-static void unpack_3d_permute2_n(PACK_DATA *buf, PACK_DATA *data, struct pack_plan_3d *plan)
+static inline void unpack_3d_permute2_n(PACK_DATA *buf, PACK_DATA *data, struct pack_plan_3d *plan)
 
 {
   PACK_DATA *in, *out, *instart, *begin, *end;
diff --git a/src/pair_zero_coul.cpp b/src/pair_zero_coul.cpp
new file mode 100644
index 00000000000..d7182175416
--- /dev/null
+++ b/src/pair_zero_coul.cpp
@@ -0,0 +1,49 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "pair_zero_coul.h"
+
+#include <cstring>
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+PairZeroCoul::PairZeroCoul(LAMMPS *lmp) : PairZero(lmp)
+{
+  // claim compatibility with kspace styles.  dispersionflag and tip4pflag
+  // must remain unset: those are checked in both directions by
+  // KSpace::pair_check(), so setting them would make this pair style
+  // incompatible with plain Coulomb kspace styles.
+
+  ewaldflag = pppmflag = msmflag = dipoleflag = spinflag = 1;
+
+  // unlike the parent style, do not offer r-RESPA inner/middle/outer
+  // support: the Coulomb pair styles this style stands in for do not
+  // support it either
+
+  respa_enable = 0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void *PairZeroCoul::extract(const char *str, int &dim)
+{
+  // kspace styles obtain their real-space Coulomb cutoff through this
+
+  if (strcmp(str, "cut_coul") == 0) {
+    dim = 0;
+    return (void *) &cut_global;
+  }
+  return nullptr;
+}
diff --git a/src/pair_zero_coul.h b/src/pair_zero_coul.h
new file mode 100644
index 00000000000..976bb472955
--- /dev/null
+++ b/src/pair_zero_coul.h
@@ -0,0 +1,44 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+// clang-format off
+PairStyle(zero/coul,PairZeroCoul);
+// clang-format on
+#else
+
+#ifndef LMP_PAIR_ZERO_COUL_H
+#define LMP_PAIR_ZERO_COUL_H
+
+#include "pair_zero.h"
+
+namespace LAMMPS_NS {
+
+/* pair zero/coul is a variant of pair style zero that presents itself as
+   a Coulombic pair style: it declares compatibility with kspace styles
+   and provides the real-space Coulomb cutoff, but computes no
+   interactions, just like pair style zero.  This allows computing only
+   the k-space contribution to forces and energies, or satisfying styles
+   that require the presence of a Coulombic pair style, e.g. for testing
+   and debugging purposes. */
+
+class PairZeroCoul : public PairZero {
+ public:
+  PairZeroCoul(class LAMMPS *);
+  void *extract(const char *, int &) override;
+};
+
+}    // namespace LAMMPS_NS
+
+#endif
+#endif
diff --git a/src/read_data.cpp b/src/read_data.cpp
index 70fab19c9c2..4789ec436ee 100644
--- a/src/read_data.cpp
+++ b/src/read_data.cpp
@@ -698,7 +698,7 @@ void ReadData::command(int narg, char **arg)
       }
     }
 
-    // setup simulation box and partioning in Domain and Comm classes
+    // setup simulation box and partitioning in Domain and Comm classes
 
     domain->print_box("  ");
     domain->set_initial_box();
diff --git a/src/region_cone.cpp b/src/region_cone.cpp
index 6deabc9a8f5..0efa457788e 100644
--- a/src/region_cone.cpp
+++ b/src/region_cone.cpp
@@ -319,6 +319,8 @@ RegCone::RegCone(LAMMPS *lmp, int narg, char **arg) :
 
 RegCone::~RegCone()
 {
+  if (copymode) return;
+
   delete[] c1str;
   delete[] c2str;
   delete[] rlostr;
diff --git a/src/region_cone.h b/src/region_cone.h
index f2b082efe9c..dd6fdbaeb51 100644
--- a/src/region_cone.h
+++ b/src/region_cone.h
@@ -38,7 +38,7 @@ class RegCone : public Region {
   void shape_update() override;
   void bbox_update() override;
 
- private:
+ protected:
   char axis;
   double c1, c2;
   double radiuslo, radiushi;
diff --git a/src/region_cylinder.cpp b/src/region_cylinder.cpp
index 2cf0376447e..386b899e4ca 100644
--- a/src/region_cylinder.cpp
+++ b/src/region_cylinder.cpp
@@ -247,6 +247,8 @@ RegCylinder::RegCylinder(LAMMPS *lmp, int narg, char **arg) :
 
 RegCylinder::~RegCylinder()
 {
+  if (copymode) return;
+
   delete[] c1str;
   delete[] c2str;
   delete[] rstr;
diff --git a/src/region_cylinder.h b/src/region_cylinder.h
index ecb135de693..9de0803302c 100644
--- a/src/region_cylinder.h
+++ b/src/region_cylinder.h
@@ -41,7 +41,7 @@ class RegCylinder : public Region {
   void set_velocity_shape() override;
   void velocity_contact_shape(double *, double *) override;
 
- private:
+ protected:
   char axis;
   double c1, c2;
   double radius;
diff --git a/src/region_ellipsoid.cpp b/src/region_ellipsoid.cpp
index c910ddee0d2..548788a6687 100644
--- a/src/region_ellipsoid.cpp
+++ b/src/region_ellipsoid.cpp
@@ -143,6 +143,8 @@ RegEllipsoid::RegEllipsoid(LAMMPS *lmp, int narg, char **arg) :
 
 RegEllipsoid::~RegEllipsoid()
 {
+  if (copymode) return;
+
   delete[] xstr;
   delete[] ystr;
   delete[] zstr;
diff --git a/src/region_ellipsoid.h b/src/region_ellipsoid.h
index 0ef410e6390..b4f0b196e9f 100644
--- a/src/region_ellipsoid.h
+++ b/src/region_ellipsoid.h
@@ -38,7 +38,7 @@ class RegEllipsoid : public Region {
   void shape_update() override;
   void bbox_update() override;
 
- private:
+ protected:
   double xc, yc, zc;
   double a, b, c;
   int xstyle, xvar;
diff --git a/src/region_plane.cpp b/src/region_plane.cpp
index c75659c8381..54048d02815 100644
--- a/src/region_plane.cpp
+++ b/src/region_plane.cpp
@@ -114,6 +114,8 @@ RegPlane::RegPlane(LAMMPS *lmp, int narg, char **arg) :
 
 RegPlane::~RegPlane()
 {
+  if (copymode) return;
+
   delete[] xstr;
   delete[] ystr;
   delete[] zstr;
diff --git a/src/region_prism.cpp b/src/region_prism.cpp
index 957f1361eba..16a5107b6bb 100644
--- a/src/region_prism.cpp
+++ b/src/region_prism.cpp
@@ -361,6 +361,8 @@ RegPrism::RegPrism(LAMMPS *lmp, int narg, char **arg) : Region(lmp, narg, arg),
 
 RegPrism::~RegPrism()
 {
+  if (copymode) return;
+
   delete[] xlostr;
   delete[] ylostr;
   delete[] zlostr;
diff --git a/src/region_prism.h b/src/region_prism.h
index 12243dc0c87..6ac73565a00 100644
--- a/src/region_prism.h
+++ b/src/region_prism.h
@@ -39,7 +39,7 @@ class RegPrism : public Region {
   void shape_update() override;
   void bbox_update() override;
 
- private:
+ protected:
   double xlo, xhi, ylo, yhi, zlo, zhi;
   double xy, xz, yz;
   double h[3][3], hinv[3][3];
diff --git a/src/respa.cpp b/src/respa.cpp
index 0b08799d9b6..e1e89a82e0c 100644
--- a/src/respa.cpp
+++ b/src/respa.cpp
@@ -17,6 +17,7 @@
 
 #include "respa.h"
 
+#include "accelerator_kokkos.h"
 #include "angle.h"
 #include "atom.h"
 #include "atom_vec.h"
@@ -288,6 +289,12 @@ void Respa::init()
 {
   Integrate::init();
 
+  // rRESPA works from the plain LAMMPS arrays without the host/device
+  // transfers that run_style verlet/kk performs; the KOKKOS package refuses
+  // the configurations where that gives wrong forces
+
+  if (lmp->kokkos) lmp->kokkos->respa_check();
+
   // warn if no fixes
 
   if (modify->nfix == 0 && comm->me == 0)
diff --git a/src/set.cpp b/src/set.cpp
index 5fae968fb8d..4ca43ef5cac 100644
--- a/src/set.cpp
+++ b/src/set.cpp
@@ -16,6 +16,7 @@
 
 #include "arg_info.h"
 #include "atom.h"
+#include "atom_masks.h"
 #include "atom_vec.h"
 #include "atom_vec_body.h"
 #include "atom_vec_ellipsoid.h"
@@ -534,6 +535,12 @@ void Set::selection(int n)
 
 void Set::invoke_actions()
 {
+  // every action below reads and writes the per-atom arrays through the plain
+  // pointers, so bring the host side up to date first and hand the writes over
+  // afterwards; without the KOKKOS package these do nothing
+
+  atom->sync_host_arrays(ALL_MASK);
+
   // reallocate per-atom variable storage if needed
 
   if (varflag && atom->nlocal > maxvariable) {
@@ -593,6 +600,8 @@ void Set::invoke_actions()
     action->count_select = count_select;
     action->count_action = count_action;
   }
+
+  atom->modified_host_arrays(ALL_MASK);
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/thermo.cpp b/src/thermo.cpp
index e9004cfb371..51c453234e8 100644
--- a/src/thermo.cpp
+++ b/src/thermo.cpp
@@ -270,15 +270,23 @@ void Thermo::init()
           format_this = FORMAT_INT_MULTI_DEFAULT;
         else
           format_this = FORMAT_INT_YAML_DEFAULT;
-        if (vtype[i] == BIGINT) {
-          // replace "d" in int format with bigint format specifier
-          auto found = format_this.find('%');
-          found = format_this.find('d', found);
-          format_this = format_this.replace(found, 1, std::string(BIGINT_FORMAT).substr(1));
-        }
       }
     }
 
+    // the format string may come from the user, so it must be checked against
+    // the type of the value before it is used.  the length modifier of integer
+    // conversions is adjusted so that users need not care about the integer
+    // size LAMMPS was compiled with.
+
+    const auto expect = (vtype[i] == FLOAT)    ? utils::FmtArg::FLOAT
+                        : (vtype[i] == BIGINT) ? utils::FmtArg::BIGINT
+                                               : utils::FmtArg::INTEGER;
+    auto errmsg = utils::check_format(format_this, expect);
+    if (!errmsg.empty())
+      error->all(FLERR, Error::NOLASTLINE, "Invalid thermo format for column {} ({}): {}", i + 1,
+                 keyword_user[i].empty() ? keyword[i] : keyword_user[i], errmsg);
+    format_this = utils::adjust_format(format_this, expect);
+
     if (lineflag == ONELINE)
       format[i] += format_this + " ";
     else if (lineflag == YAMLLINE)
@@ -734,16 +742,16 @@ void Thermo::modify_params(int narg, char **arg)
       if (strcmp(arg[iarg + 1], "line") == 0) {
         format_line_user = arg[iarg + 2];
       } else if (strcmp(arg[iarg + 1], "int") == 0) {
+        auto errmsg = utils::check_format(arg[iarg + 2], utils::FmtArg::INTEGER);
+        if (!errmsg.empty())
+          error->all(FLERR, iarg + 2, "Invalid thermo_modify int format: {}", errmsg);
         format_int_user = arg[iarg + 2];
-        // replace "d" in format_int_user with bigint format specifier
-        auto found = format_int_user.find('%');
-        found = format_int_user.find('d', found);
-        if (found == std::string::npos)
-          error->all(FLERR, iarg + 2,
-                     "Thermo_modify int format does not contain a d conversion character");
-        format_bigint_user =
-            format_int_user.replace(found, 1, std::string(BIGINT_FORMAT).substr(1));
+        // derive the format for large integers from the one given by the user
+        format_bigint_user = utils::adjust_format(format_int_user, utils::FmtArg::BIGINT);
       } else if (strcmp(arg[iarg + 1], "float") == 0) {
+        auto errmsg = utils::check_format(arg[iarg + 2], utils::FmtArg::FLOAT);
+        if (!errmsg.empty())
+          error->all(FLERR, iarg + 2, "Invalid thermo_modify float format: {}", errmsg);
         format_float_user = arg[iarg + 2];
       } else if (utils::strmatch(arg[iarg + 1], R"(^\d*\*\d*$)")) {
         // handles cases such as 2*6; currently doesn't allow negatives
diff --git a/src/utils.cpp b/src/utils.cpp
index 6691a9c5783..81c4f718db0 100644
--- a/src/utils.cpp
+++ b/src/utils.cpp
@@ -327,6 +327,212 @@ std::string utils::varargs_sprintf(const char *format, ...)
   return result;
 }
 
+/* ----------------------------------------------------------------------
+   scanning and checking of printf() style format strings.  LAMMPS accepts
+   those from users in several places (dump_modify, thermo_modify, ...) and
+   passing an argument that does not match its conversion is undefined
+   behavior, so the format strings must be validated before they are used.
+------------------------------------------------------------------------- */
+
+// one conversion in a printf() style format string
+
+namespace {
+struct FmtSpec {
+  std::size_t start;      // offset of the leading '%'
+  std::size_t len;        // length of the entire conversion
+  std::size_t lenmod;     // offset of the length modifier
+  char conv;              // conversion character
+  utils::FmtArg type;     // type of value consumed
+};
+
+// classify a conversion character.  returns FmtArg::NONE if unsupported.
+
+utils::FmtArg conv_type(char conv)
+{
+  // strchr() also matches the terminating null byte
+  if (conv == '\0') return utils::FmtArg::NONE;
+  if (strchr("diouxXc", conv)) return utils::FmtArg::INTEGER;
+  if (strchr("eEfFgGaA", conv)) return utils::FmtArg::FLOAT;
+  if (conv == 's') return utils::FmtArg::STRING;
+  if (conv == 'p') return utils::FmtArg::POINTER;
+  return utils::FmtArg::NONE;
+}
+
+// scan a format string and return its conversions.  on a malformed or
+// unsupported conversion, errmsg is set and scanning stops.
+
+std::vector<FmtSpec> scan_format(const std::string &format, std::string &errmsg)
+{
+  std::vector<FmtSpec> specs;
+  const std::size_t num = format.size();
+  errmsg.clear();
+
+  for (std::size_t i = 0; i < num; ++i) {
+    if (format[i] != '%') continue;
+    const std::size_t start = i++;
+
+    // "%%" is a literal percent sign and consumes no argument
+    if ((i < num) && (format[i] == '%')) continue;
+
+    // flags
+    while ((i < num) && (format[i] != '\0') && strchr("-+ #0'", format[i])) ++i;
+
+    // field width.  a '*' would consume an extra argument, so it is rejected
+    if ((i < num) && (format[i] == '*')) {
+      errmsg = fmt::format("variable field width '*' is not supported in '{}'", format);
+      return specs;
+    }
+    while ((i < num) && isdigit((unsigned char) format[i])) ++i;
+
+    // precision
+    if ((i < num) && (format[i] == '.')) {
+      ++i;
+      if ((i < num) && (format[i] == '*')) {
+        errmsg = fmt::format("variable precision '*' is not supported in '{}'", format);
+        return specs;
+      }
+      while ((i < num) && isdigit((unsigned char) format[i])) ++i;
+    }
+
+    // length modifier
+    const std::size_t lenmod = i;
+    if ((i < num) && ((format[i] == 'h') || (format[i] == 'l'))) {
+      const char mod = format[i++];
+      if ((i < num) && (format[i] == mod)) ++i;
+    } else if ((i < num) && (format[i] != '\0') && strchr("jztL", format[i])) {
+      ++i;
+    }
+
+    if (i >= num) {
+      errmsg = fmt::format("incomplete conversion '{}' in '{}'", format.substr(start), format);
+      return specs;
+    }
+
+    FmtSpec spec;
+    spec.start = start;
+    spec.len = i - start + 1;
+    spec.lenmod = lenmod;
+    spec.conv = format[i];
+    spec.type = conv_type(spec.conv);
+
+    if (spec.type == utils::FmtArg::NONE) {
+      errmsg = fmt::format("unsupported conversion '{}' in '{}'",
+                           format.substr(start, spec.len), format);
+      return specs;
+    }
+
+    // a length modifier only makes sense for numbers
+    if ((lenmod < i) && ((spec.type == utils::FmtArg::STRING) ||
+                         (spec.type == utils::FmtArg::POINTER))) {
+      errmsg = fmt::format("unsupported length modifier in conversion '{}' of '{}'",
+                           format.substr(start, spec.len), format);
+      return specs;
+    }
+    specs.push_back(spec);
+  }
+  return specs;
+}
+
+// Integer conversions can be retyped by adjust_format(), so both integer types
+// are equivalent when a conversion is checked against an expected value type.
+
+utils::FmtArg fmtarg_group(utils::FmtArg type)
+{
+  return (type == utils::FmtArg::BIGINT) ? utils::FmtArg::INTEGER : type;
+}
+
+// name of an argument type for use in error messages
+
+std::string fmtarg_name(utils::FmtArg type)
+{
+  switch (type) {
+    case utils::FmtArg::INTEGER: return "integer";
+    case utils::FmtArg::BIGINT: return "large integer";
+    case utils::FmtArg::FLOAT: return "floating-point";
+    case utils::FmtArg::STRING: return "string";
+    case utils::FmtArg::POINTER: return "pointer";
+    default: return "unknown";
+  }
+}
+
+// Length modifier required for a bigint argument.  This must not be hardcoded:
+// int64_t is "long int" on LP64 platforms (Linux, macOS) but "long long int" on
+// LLP64 platforms (Windows), so the required modifier is "l" on the former and
+// "ll" on the latter.  BIGINT_FORMAT is built from the PRId64 macro of
+// <cinttypes>, which is the standardized way to spell this per platform, so the
+// modifier is extracted from it instead.
+
+const std::string &bigint_lenmod()
+{
+  static const std::string lenmod = []() {
+    std::string errmsg;
+    const std::string bigfmt = BIGINT_FORMAT;
+    const auto specs = scan_format(bigfmt, errmsg);
+    if (specs.empty()) return std::string();
+    // the length modifier reaches from its offset to the conversion character
+    const std::size_t conv = specs[0].start + specs[0].len - 1;
+    return bigfmt.substr(specs[0].lenmod, conv - specs[0].lenmod);
+  }();
+  return lenmod;
+}
+}    // namespace
+
+std::string utils::check_format(const std::string &format, const std::vector<FmtArg> &expect)
+{
+  std::string errmsg;
+  const auto specs = scan_format(format, errmsg);
+  if (!errmsg.empty()) return errmsg;
+
+  // more conversions than values would consume arguments that were never
+  // passed.  fewer conversions are harmless: the surplus values are simply not
+  // printed, and literal text without any conversion is a valid format string.
+
+  if (specs.size() > expect.size())
+    return fmt::format("'{}' has {} conversion(s) but only {} value(s) are provided", format,
+                       specs.size(), expect.size());
+
+  for (std::size_t i = 0; i < specs.size(); ++i) {
+    if (fmtarg_group(specs[i].type) != fmtarg_group(expect[i]))
+      return fmt::format("conversion {} of '{}' formats {} values, but {} values are provided",
+                         i + 1, format, fmtarg_name(specs[i].type), fmtarg_name(expect[i]));
+
+    // a c conversion consumes an int and has no length modifier for 64-bit values
+    if ((specs[i].conv == 'c') && (expect[i] == FmtArg::BIGINT))
+      return fmt::format("conversion {} of '{}' cannot be used for {} values", i + 1, format,
+                         fmtarg_name(expect[i]));
+  }
+  return "";
+}
+
+std::string utils::check_format(const std::string &format, FmtArg expect)
+{
+  return check_format(format, std::vector<FmtArg>{expect});
+}
+
+std::string utils::adjust_format(const std::string &format, const std::vector<FmtArg> &expect)
+{
+  if (!check_format(format, expect).empty()) return format;
+
+  std::string errmsg;
+  const auto specs = scan_format(format, errmsg);
+  std::string adjusted;
+  std::size_t pos = 0;
+
+  for (std::size_t i = 0; i < specs.size(); ++i) {
+    // copy text and conversion prefix, then substitute the length modifier
+    adjusted += format.substr(pos, specs[i].lenmod - pos);
+    if ((expect[i] == FmtArg::BIGINT) && (specs[i].conv != 'c')) adjusted += bigint_lenmod();
+    pos = specs[i].start + specs[i].len - 1;
+  }
+  adjusted += format.substr(pos);
+  return adjusted;
+}
+
+std::string utils::adjust_format(const std::string &format, FmtArg expect)
+{
+  return adjust_format(format, std::vector<FmtArg>{expect});
+}
+
 std::string utils::errorurl(int errorcode)
 {
   if (errorcode == 0)
diff --git a/src/utils.h b/src/utils.h
index e1867a16e75..173fe9773d0 100644
--- a/src/utils.h
+++ b/src/utils.h
@@ -221,7 +221,7 @@ inline const char *sprintf_arg(const std::string &arg)
 
 \verbatim embed:rst
 
-.. versionadded:: TBD
+.. versionadded:: 2Sep2026
 
 This function formats its arguments according to a printf() style format
 string and returns the result as a ``std::string``, similar to the
@@ -262,6 +262,125 @@ template <typename... Args> std::string sprintf(const std::string &format, Args
   return varargs_sprintf(format.c_str(), sprintf_arg(args)...);
 }
 
+/*! Type of value consumed by a printf() style conversion
+
+\verbatim embed:rst
+
+.. versionadded:: 2Sep2026
+
+Conversions are grouped by the kind of value they consume: the d, i, o, u,
+x, X, and c conversions consume integers, the e, E, f, F, g, G, a, and A
+conversions consume floating-point numbers, the s conversion consumes a
+string, and the p conversion consumes a pointer.  For checking a format
+string with :cpp:func:`utils::check_format()
+<LAMMPS_NS::utils::check_format>` the two integer types are equivalent,
+since a mismatch in the *width* of an integer argument is corrected by
+:cpp:func:`utils::adjust_format() <LAMMPS_NS::utils::adjust_format>`.
+
+\endverbatim */
+
+enum class FmtArg {
+  NONE,       /*!< no value, i.e. an invalid or literal conversion */
+  INTEGER,    /*!< value of type int */
+  BIGINT,     /*!< value of type bigint, i.e. a 64-bit integer */
+  FLOAT,      /*!< value of type double */
+  STRING,     /*!< string value, i.e. a char pointer */
+  POINTER     /*!< pointer value */
+};
+
+/*! Check a printf() style format string against the expected argument types
+
+\verbatim embed:rst
+
+.. versionadded:: 2Sep2026
+
+LAMMPS accepts printf() style format strings from users in multiple
+places, for example with :doc:`dump_modify format <dump_modify>` or
+:doc:`thermo_modify format <thermo_modify>`.  Passing an argument that
+does not match its conversion to a printf() style function has undefined
+behavior; in practice it silently produces incorrect output.  Since the
+format strings are only known at runtime, they must be checked before
+they are used.
+
+This function compares the conversions in *format* against the list of
+value types in *expect* and returns an empty string if they agree.  If
+they do not, or if the format string is malformed, the returned string
+describes the problem and is meant to be included in an error message.
+
+A format string may have *fewer* conversions than there are values, down
+to none at all: printf() simply ignores the surplus values, so literal
+text without any conversion is valid and may be used to label or decorate
+the output.  Having *more* conversions than values is an error, since
+those would consume arguments that were never passed.  For the same
+reason the ``n`` conversion, variable field widths or precisions given as
+``*``, length modifiers on ``s`` and ``p`` conversions, unknown conversion
+characters, and incomplete conversions at the end of the string are
+rejected.  A ``%%`` sequence is a literal percent sign and consumes no
+value.
+
+.. code-block:: c++
+
+   auto errmsg = utils::check_format(arg[2], {utils::FmtArg::FLOAT});
+   if (!errmsg.empty())
+     error->all(FLERR, 2, "Invalid dump_modify format float argument: {}", errmsg);
+
+\endverbatim
+ *
+ *  \param  format  printf() style format string
+ *  \param  expect  list of value types the format string must consume
+ *  \return         empty string if the format string is valid, otherwise a
+ *                  description of the problem */
+
+std::string check_format(const std::string &format, const std::vector<FmtArg> &expect);
+
+/*! \overload
+ *
+ *  \param  format  printf() style format string
+ *  \param  expect  single value type the format string must consume */
+
+std::string check_format(const std::string &format, FmtArg expect);
+
+/*! Adjust the length modifiers of a format string to the expected arguments
+
+\verbatim embed:rst
+
+.. versionadded:: 2Sep2026
+
+The C library derives the size of the value consumed by an integer
+conversion from its length modifier, so ``%d`` and ``%ld`` must be used
+with an ``int`` and a ``long`` argument, respectively.  Requiring users to
+get this right would make format strings depend on how LAMMPS was
+compiled, since types like ``bigint`` and ``tagint`` change size with the
+:ref:`size settings <size>`.  Worse, the correct modifier for a 64-bit
+integer is platform dependent: ``int64_t`` is ``long int`` on LP64
+platforms like Linux and macOS, but ``long long int`` on LLP64 platforms
+like Windows.  The modifier applied here is therefore taken from
+``BIGINT_FORMAT``, which is built from the ``PRId64`` macro of
+``<cinttypes>`` and thus spelled correctly on every platform.
+
+This function therefore replaces the length modifier of every conversion
+in *format* with the one matching the corresponding entry of *expect*, so
+that a user may write ``%d`` regardless of the integer size in use.  Any
+flags, field width, precision, and surrounding text are preserved.  The
+format string should be validated with :cpp:func:`utils::check_format()
+<LAMMPS_NS::utils::check_format>` first; a format string that does not
+match *expect* is returned unchanged.
+
+\endverbatim
+ *
+ *  \param  format  printf() style format string
+ *  \param  expect  list of value types the format string is used with
+ *  \return         format string with length modifiers adjusted */
+
+std::string adjust_format(const std::string &format, const std::vector<FmtArg> &expect);
+
+/*! \overload
+ *
+ *  \param  format  printf() style format string
+ *  \param  expect  single value type the format string is used with */
+
+std::string adjust_format(const std::string &format, FmtArg expect);
+
 /*! Return text redirecting the user to a specific paragraph in the manual
  *
  * The LAMMPS manual contains detailed explanations for errors and
diff --git a/src/variable.cpp b/src/variable.cpp
index 801e6bcfe4c..07f0813bac6 100644
--- a/src/variable.cpp
+++ b/src/variable.cpp
@@ -552,8 +552,9 @@ void Variable::set(int narg, char **arg)
       error->all(FLERR, "Variable {}: format variable {} does not exist", arg[0], arg[2]);
     if (!equalstyle(jvar))
       error->all(FLERR, "Variable {}: format variable {} has incompatible style", arg[0], arg[2]);
-    if (!utils::strmatch(arg[3], "^% ?-?[0-9]*\\.?[0-9]*[efgEFG]$"))
-      error->all(FLERR, "Incorrect conversion in format string: {}", arg[3]);
+    auto errmsg = utils::check_format(arg[3], utils::FmtArg::FLOAT);
+    if (!errmsg.empty())
+      error->all(FLERR, 3, "Invalid format string for format style variable: {}", errmsg);
 
     newvar.num = 3;
     newvar.which = 0;
diff --git a/src/version.h b/src/version.h
index aa85629c630..b00501a81b6 100644
--- a/src/version.h
+++ b/src/version.h
@@ -1,2 +1 @@
-#define LAMMPS_VERSION "4 Jul 2026"
-#define LAMMPS_UPDATE "Development"
+#define LAMMPS_VERSION "2 Sep 2026"
diff --git a/tools/regression-tests/config.yaml b/tools/regression-tests/config.yaml
index e6c49a40f12..d10a9fc1276 100644
--- a/tools/regression-tests/config.yaml
+++ b/tools/regression-tests/config.yaml
@@ -32,21 +32,26 @@
   skip:
     [
       in.*pod.InP,
+      in.dimer.mp,
       in.disp,
       in.disp2,
       in.dos,
+      in.dpdrx-shardlow,
+      in.dsring2,
       in.*_imd*,
       in.bucky-plus-cnt*,
       in.gREM,
-      in.rerun,
-      in.rdf.rerun,
-      in.read_dump,
       in.peptide-plumed,
       in.mliap.pytorch*,
       in.mliap.unified*,
+      in.pod.compute,
+      in.spin.iron-nve,
+      in.spin.nvt_lattice,
+      in.spin.nvt_spin,
+      in.widom.spce,
     ]
 
-  timeout: 120
+  timeout: 180
   # input scripts in these folders must be run by the same worker in the listed
   # order, since they read files written by another input script in the folder
   # or would overwrite each other's output files
diff --git a/tools/regression-tests/config_gpu.yaml b/tools/regression-tests/config_gpu.yaml
index 44aa943133b..579bef97bdc 100644
--- a/tools/regression-tests/config_gpu.yaml
+++ b/tools/regression-tests/config_gpu.yaml
@@ -36,15 +36,14 @@
       in.disp,
       in.disp2,
       in.dos,
+      in.dsring2,
       in.*_imd*,
       in.bucky-plus-cnt*,
       in.gREM,
-      in.rerun,
-      in.rdf.rerun,
-      in.read_dump,
       in.peptide-plumed,
       in.mliap.pytorch*,
       in.mliap.unified*,
+      in.widom.spce,
     ]
 
   # input scripts in these folders must be run by the same worker in the listed
diff --git a/tools/regression-tests/config_kokkos.yaml b/tools/regression-tests/config_kokkos.yaml
index 9223fb93216..33ed8e2c149 100644
--- a/tools/regression-tests/config_kokkos.yaml
+++ b/tools/regression-tests/config_kokkos.yaml
@@ -24,18 +24,23 @@
   skip:
     [
       in.*pod.InP,
+      in.dimer.mp,
       in.disp,
       in.disp2,
       in.dos,
+      in.dpdrx-shardlow,
+      in.dsring2,
       in.*_imd*,
       in.bucky-plus-cnt*,
       in.gREM,
-      in.rerun,
-      in.rdf.rerun,
-      in.read_dump,
       in.peptide-plumed,
       in.mliap.pytorch*,
       in.mliap.unified*,
+      in.pod.compute,
+      in.spin.iron-nve,
+      in.spin.nvt_lattice,
+      in.spin.nvt_spin,
+      in.widom.spce,
     ]
 
   timeout: 120
diff --git a/tools/regression-tests/config_kokkos_openmp.yaml b/tools/regression-tests/config_kokkos_openmp.yaml
index 5939b28eea0..3b1ad436511 100644
--- a/tools/regression-tests/config_kokkos_openmp.yaml
+++ b/tools/regression-tests/config_kokkos_openmp.yaml
@@ -24,21 +24,26 @@
   skip:
     [
       in.*pod.InP,
+      in.dimer.mp,
       in.disp,
       in.disp2,
       in.dos,
+      in.dpdrx-shardlow,
+      in.dsring2,
       in.*_imd*,
       in.bucky-plus-cnt*,
       in.gREM,
-      in.rerun,
-      in.rdf.rerun,
-      in.read_dump,
       in.peptide-plumed,
       in.mliap.pytorch*,
       in.mliap.unified*,
+      in.pod.compute,
+      in.spin.iron-nve,
+      in.spin.nvt_lattice,
+      in.spin.nvt_spin,
+      in.widom.spce,
     ]
 
-  timeout: 180
+  timeout: 240
   # input scripts in these folders must be run by the same worker in the listed
   # order, since they read files written by another input script in the folder
   # or would overwrite each other's output files
diff --git a/tools/regression-tests/config_openmp.yaml b/tools/regression-tests/config_openmp.yaml
index e25b3d9db2b..0e87c8e8018 100644
--- a/tools/regression-tests/config_openmp.yaml
+++ b/tools/regression-tests/config_openmp.yaml
@@ -24,21 +24,33 @@
   skip:
     [
       in.*pod.InP,
+      in.comb3,
+      in.dimer.mp,
       in.disp,
       in.disp2,
       in.dos,
+      in.dpdrx-shardlow,
+      in.dsring2,
       in.*_imd*,
       in.bucky-plus-cnt*,
       in.gREM,
-      in.rerun,
-      in.rdf.rerun,
-      in.read_dump,
+      in.hybrid,
       in.peptide-plumed,
       in.mliap.pytorch*,
       in.mliap.unified*,
+      in.pod.compute,
+      in.spin.iron-nve,
+      in.spin.nvt_lattice,
+      in.spin.nvt_spin,
+      in.template-mix,
+      in.tmpl-data-mix,
+      in.tmpl-restart-mix,
+      in.water.acks2,
+      in.water.acks2.field,
+      in.widom.spce,
     ]
 
-  timeout: 180
+  timeout: 240
   # input scripts in these folders must be run by the same worker in the listed
   # order, since they read files written by another input script in the folder
   # or would overwrite each other's output files
diff --git a/tools/regression-tests/config_quick.yaml b/tools/regression-tests/config_quick.yaml
index 070ab8001d2..19ca93d88ed 100644
--- a/tools/regression-tests/config_quick.yaml
+++ b/tools/regression-tests/config_quick.yaml
@@ -35,12 +35,10 @@
       in.disp,
       in.disp2,
       in.dos,
+      in.dsring2,
       in.*_imd*,
       in.bucky-plus-cnt*,
       in.gREM,
-      in.rerun,
-      in.rdf.rerun,
-      in.read_dump,
       in.peptide-plumed,
       in.mliap.pytorch*,
       in.mliap.unified*,
diff --git a/tools/regression-tests/config_serial.yaml b/tools/regression-tests/config_serial.yaml
index db364b4a7e3..10c158e3741 100644
--- a/tools/regression-tests/config_serial.yaml
+++ b/tools/regression-tests/config_serial.yaml
@@ -35,12 +35,10 @@
       in.disp,
       in.disp2,
       in.dos,
+      in.dsring2,
       in.*_imd*,
       in.bucky-plus-cnt*,
       in.gREM,
-      in.rerun,
-      in.rdf.rerun,
-      in.read_dump,
       in.peptide-plumed,
       in.mliap.pytorch*,
       in.mliap.unified*,
diff --git a/tools/regression-tests/config_skiprun.yaml b/tools/regression-tests/config_skiprun.yaml
index 02f3b39b485..6dda6dc1bf2 100644
--- a/tools/regression-tests/config_skiprun.yaml
+++ b/tools/regression-tests/config_skiprun.yaml
@@ -23,7 +23,7 @@
   # in addition to the entries shared with the other configurations, this skips
   # input scripts that cannot work with -skiprun or in an ephemeral CI runner:
   # - inputs reading files that only a full run of another input script writes
-  #   (in.gREM, in.pinning, in.rerun, in.rdf.rerun, in.read_dump)
+  #   (in.gREM, in.pinning)
   # - inputs needing training data or models that are not in the repository
   #   (in.fitpod.InP, in.kim-sm.melt)
   # - inputs querying openkim.org over the network (in.kim-query, in.kim-pm-query*)
@@ -33,8 +33,6 @@
   #   available (in.fix_python*, in.python*, in.mliap.unified*)
   # - deleting computes that only exist after complete runs (in.compute,
   #   in.mliap.*.compute, in.reaxff.tatb*, in.bpm.peri.*)
-  # - post-run analysis reading state that runs cut short do not produce
-  #   (in.elastic, in.ljcov)
   # - serial only (in.pod.compute)
   skip:
     [
@@ -42,13 +40,12 @@
       in.disp,
       in.disp2,
       in.dos,
+      in.dpdrx-shardlow,
+      in.dsring2,
       in.*_imd*,
       in.bucky-plus-cnt*,
       in.gREM,
       in.pinning,
-      in.rerun,
-      in.rdf.rerun,
-      in.read_dump,
       in.fitpod.InP,
       in.kim-sm.melt,
       in.kim-query,
@@ -57,13 +54,15 @@
       in.hyper.local,
       in.fix_python*,
       in.python*,
+      in.spin.iron-nve,
+      in.spin.nvt_lattice,
+      in.spin.nvt_spin,
       in.mliap.unified*,
       in.compute,
       in.mliap.*.compute,
       in.reaxff.tatb*,
-      in.elastic,
-      in.ljcov,
       in.pod.compute,
+      in.widom.spce,
     ]
 
   timeout: 120
diff --git a/tools/regression-tests/config_valgrind.yaml b/tools/regression-tests/config_valgrind.yaml
index 3d9b0725ab8..dae69f16990 100644
--- a/tools/regression-tests/config_valgrind.yaml
+++ b/tools/regression-tests/config_valgrind.yaml
@@ -32,18 +32,23 @@
   skip:
     [
       in.*pod.InP,
+      in.dimer.mp,
       in.disp,
       in.disp2,
       in.dos,
+      in.dpdrx-shardlow,
+      in.dsring2,
       in.*_imd*,
       in.bucky-plus-cnt*,
       in.gREM,
-      in.rerun,
-      in.rdf.rerun,
-      in.read_dump,
       in.peptide-plumed,
       in.mliap.pytorch*,
       in.mliap.unified*,
+      in.pod.compute,
+      in.spin.iron-nve,
+      in.spin.nvt_lattice,
+      in.spin.nvt_spin,
+      in.widom.spce,
     ]
 
   timeout: 600
diff --git a/tools/regression-tests/reference.yaml b/tools/regression-tests/reference.yaml
index 77875d3acf0..17bd140b9bf 100644
--- a/tools/regression-tests/reference.yaml
+++ b/tools/regression-tests/reference.yaml
@@ -83,10 +83,10 @@ in.indent.min: { folder: examples/indent, status: "completed", failed_checks: {
 in.qeq.buck: { folder: examples/qeq, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 21.0, walltime_norm: 3.5 }
 in.qeq.reaxff: { folder: examples/qeq, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 0.0, walltime_norm: 0.0 }
 in.dreiding: { folder: examples/dreiding, status: "completed, error parsing log.lammps into YAML", walltime: 0.0, walltime_norm: 0.0 }
-in.22DMH.real: { folder: examples/relres, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 57.0, walltime_norm: 9.5 }
-in.22DMH.relres: { folder: examples/relres, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 8.0, walltime_norm: 1.3333333333333333 }
-in.22DMH.respa: { folder: examples/relres, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 6.0, walltime_norm: 1.0 }
-in.track: { folder: examples/tracker, status: "failed, ERROR: Illegal pair_style command (src/MISC/pair_tracker.cpp:221).", walltime: -1 }
+in.22DMH.real: { folder: examples/PACKAGES/relres, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 57.0, walltime_norm: 9.5 }
+in.22DMH.relres: { folder: examples/PACKAGES/relres, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 8.0, walltime_norm: 1.3333333333333333 }
+in.22DMH.respa: { folder: examples/PACKAGES/relres, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 6.0, walltime_norm: 1.0 }
+in.track: { folder: examples/PACKAGES/tracker, status: "failed, ERROR: Illegal pair_style command (src/MISC/pair_tracker.cpp:221).", walltime: -1 }
 in.pour.drum: { folder: examples/granular, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 10.0, walltime_norm: 1.6666666666666667 }
 in.pour.flatwall: { folder: examples/granular, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 10.0, walltime_norm: 1.6666666666666667 }
 in.pour.heat: { folder: examples/granular, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 83.0, walltime_norm: 13.833333333333334 }
@@ -107,8 +107,8 @@ in.colloid: { folder: examples/multi, status: "completed", failed_checks: { abs_
 in.granular: { folder: examples/multi, status: "completed", failed_checks: { abs_diff_failed: 3, rel_diff_failed: 3 }, walltime: 1.0, walltime_norm: 0.16666666666666666 }
 in.powerlaw: { folder: examples/multi, status: "completed", failed_checks: { abs_diff_failed: 3, rel_diff_failed: 3 }, walltime: 2.0, walltime_norm: 0.3333333333333333 }
 in.msst: { folder: examples/msst, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 6.0, walltime_norm: 1.0 }
-in.gjf.vfull: { folder: examples/gjf, status: "completed", failed_checks: { abs_diff_failed: 3, rel_diff_failed: 3 }, walltime: 1.0, walltime_norm: 0.16666666666666666 }
-in.gjf.vhalf: { folder: examples/gjf, status: "completed", failed_checks: { abs_diff_failed: 3, rel_diff_failed: 3 }, walltime: 1.0, walltime_norm: 0.16666666666666666 }
+in.gjf.vfull: { folder: examples/PACKAGES/gjf, status: "completed", failed_checks: { abs_diff_failed: 3, rel_diff_failed: 3 }, walltime: 1.0, walltime_norm: 0.16666666666666666 }
+in.gjf.vhalf: { folder: examples/PACKAGES/gjf, status: "completed", failed_checks: { abs_diff_failed: 3, rel_diff_failed: 3 }, walltime: 1.0, walltime_norm: 0.16666666666666666 }
 in.spin.cobalt_fcc: { folder: examples/SPIN/cobalt_fcc, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 2.0, walltime_norm: 0.3333333333333333 }
 in.spin.nickel: { folder: examples/SPIN/nickel, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 1.0, walltime_norm: 0.16666666666666666 }
 in.spin.nickel_cubic: { folder: examples/SPIN/nickel, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 1.0, walltime_norm: 0.16666666666666666 }
diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py
index d3dac7077f1..05f9bb5163d 100755
--- a/tools/regression-tests/run_tests.py
+++ b/tools/regression-tests/run_tests.py
@@ -408,12 +408,13 @@ def record(result, walltime_norm=None, failed_checks=None, write_progress=True):
                 test_id = test_id + 1
                 continue
 
-        # the input scripts that couple LAMMPS to other codes or are graphics demos can or should not be tested standalone
-        if excluded_example(input_test):
-            msg = "   + " + input + f" ({test_id+1}/{num_tests}): skipped, {EXCLUDED_REASON}"
+        # skip the input scripts under the EXCLUDED_FOLDERS, reporting the category reason
+        excluded_reason = excluded_example(input_test)
+        if excluded_reason:
+            msg = "   + " + input + f" ({test_id+1}/{num_tests}): skipped, {excluded_reason}"
             print(msg)
             logger.info(msg)
-            result.status = f'skipped, {EXCLUDED_REASON}'
+            result.status = f'skipped, {excluded_reason}'
             record(result)
             test_id = test_id + 1
             continue
@@ -1137,23 +1138,43 @@ def needs_partitions(input_file):
         pass
     return ""
 
-# input scripts under these folders under examples/ couple LAMMPS to another code
-# or are not meant for showing physics, but as GRAPHICS package demos.
-EXCLUDED_FOLDERS = ('COUPLE', 'mdi', 'QUANTUM', 'GRAPHICS', 'PACKAGES/ipi')
-EXCLUDED_REASON = "couples LAMMPS to another code or is a graphics demo and cannot be tested standalone"
+# input scripts under these folders under examples/ are not regression tested.  Each
+# category maps the reason for the exclusion to the affected folders: the first group
+# couples LAMMPS to another code or shows GRAPHICS package output rather than physics;
+# the second group demonstrates complex simulation or property calculation workflows
+# with production-like settings (long runs whose value lies in converged averages, not
+# in reproducing reference thermo output).  Abbreviated versions of those workflows
+# and the styles they exercise are covered by the tests in the unittest tree instead.
+EXCLUDED_FOLDERS = {
+    "couples LAMMPS to another code or is a graphics demo and cannot be tested standalone":
+        ('COUPLE', 'mdi', 'QUANTUM', 'GRAPHICS', 'PACKAGES/ipi'),
+    # the bare 'rerun' entry deliberately also matches examples/PACKAGES/adios/rerun,
+    # the ADIOS clone of examples/rerun with the same input interdependencies
+    "demonstrates a complex property calculation workflow with production-like settings":
+        ('DIFFUSE', 'ELASTIC', 'ELASTIC_T', 'HEAT', 'KAPPA', 'MC-LOOP', 'VISCOSITY', 'rerun',
+         'PACKAGES/basal', 'PACKAGES/electrode/au-aq', 'PACKAGES/electrode/piston',
+         'PACKAGES/latboltz/confined_colloid', 'PACKAGES/latboltz/dragforce',
+         'PACKAGES/latboltz/toycar', 'PACKAGES/smtbq', 'PACKAGES/apip',
+         'PACKAGES/cgspica/peg-verlet'),
+    "inputs that may abort for a missing feature but for which there is no test to cleanly skip":
+        ('mliap/jax', 'PACKAGES/colvars', 'PACKAGES/plumed'),
+}
 
 '''
     check whether a path is under one of the EXCLUDED_FOLDERS under examples/
     entries may be a single folder name or a path of multiple folders separated by '/'
+
+    return the reason for the exclusion, or an empty string if the path is not excluded
 '''
 def excluded_example(path):
     parts = os.path.abspath(path).split(os.sep)
-    for folder in EXCLUDED_FOLDERS:
-        subpath = folder.split('/')
-        num = len(subpath)
-        if any(parts[i:i+num] == subpath for i in range(len(parts) - num + 1)):
-            return True
-    return False
+    for reason, folders in EXCLUDED_FOLDERS.items():
+        for folder in folders:
+            subpath = folder.split('/')
+            num = len(subpath)
+            if any(parts[i:i+num] == subpath for i in range(len(parts) - num + 1)):
+                return reason
+    return ""
 
 # STATIC AND DYNAMIC SCREENING FOR STYLES MISSING FROM THE TESTED BINARY
 #
@@ -2600,12 +2621,13 @@ def distribute_by_cost(units, cost, N):
         return the list without those input scripts
     '''
     def screen_input_list(input_list):
-        # the input scripts that couple LAMMPS to other codes or are graphics demos can or should not be tested standalone
+        # the input scripts under the EXCLUDED_FOLDERS can or should not be tested standalone
         exclude = [inp for inp in input_list if excluded_example(inp)]
         if exclude:
             input_list = [inp for inp in input_list if not excluded_example(inp)]
+            all_folders = sorted(f for folders in EXCLUDED_FOLDERS.values() for f in folders)
             msg = (f"\n{len(exclude)} input script(s) under " +
-                   ", ".join("examples/" + f for f in EXCLUDED_FOLDERS) + " are left out.")
+                   ", ".join("examples/" + f for f in all_folders) + " are left out.")
             print(msg)
             logger.info(msg)
         if not (missing_styles or kokkos_screen):
diff --git a/unittest/CMakeLists.txt b/unittest/CMakeLists.txt
index 594e0e45c07..cadfbfe1c75 100644
--- a/unittest/CMakeLists.txt
+++ b/unittest/CMakeLists.txt
@@ -3,6 +3,12 @@
 # Created by Axel Kohlmeyer and Richard Berger
 ########################################
 
+# set policy to use the time of extraction as timestamps of files unpacked from downloaded
+# archives, so that updating an archive version triggers rebuilding all dependent objects
+if(POLICY CMP0135)
+  cmake_policy(SET CMP0135 NEW)
+endif()
+
 # download and build googletest framework
 # cannot compile googletest anymore with the default GCC on RHEL 7.x
 if((CMAKE_CXX_COMPILER_ID STREQUAL "GNU") AND (CMAKE_CXX_COMPILER_VERSION VERSION_LESS 9.3))
@@ -10,8 +16,8 @@ if((CMAKE_CXX_COMPILER_ID STREQUAL "GNU") AND (CMAKE_CXX_COMPILER_VERSION VERSIO
 endif()
 
 message(STATUS "Downloading and building googletest framework")
-set(GTEST_URL "https://github.com/google/googletest/releases/download/v1.17.0/googletest-1.17.0.tar.gz" CACHE STRING "URL of googletest source")
-set(GTEST_SHA256 "65fab701d9829d38cb77c14acdc431d2108bfdbf8979e40eb8ae567edf10b27c" CACHE STRING "SHA256 sum for googletest source")
+set(GTEST_URL "https://github.com/google/googletest/releases/download/v1.18.0/googletest-1.18.0.tar.gz" CACHE STRING "URL of googletest source")
+set(GTEST_SHA256 "6e3191c1455468b3fc35a417fb565c1c5071aee1b7e7f85e30cf48a98d37d8b5" CACHE STRING "SHA256 sum for googletest source")
 mark_as_advanced(GTEST_URL)
 mark_as_advanced(GTEST_SHA256)
 set(gtest_force_shared_crt ON CACHE BOOL "" FORCE)
@@ -112,6 +118,7 @@ endif()
 add_subdirectory(utils)
 add_subdirectory(formats)
 add_subdirectory(commands)
+add_subdirectory(examples)
 add_subdirectory(c-library)
 add_subdirectory(cplusplus)
 add_subdirectory(fortran)
diff --git a/unittest/commands/CMakeLists.txt b/unittest/commands/CMakeLists.txt
index c5d3466356b..b82e9899f5f 100644
--- a/unittest/commands/CMakeLists.txt
+++ b/unittest/commands/CMakeLists.txt
@@ -109,6 +109,10 @@ target_compile_definitions(test_labelmap PRIVATE -DTEST_INPUT_FOLDER=${CMAKE_CUR
 target_link_libraries(test_labelmap PRIVATE lammps GTest::GMock)
 add_test(NAME Labelmap COMMAND test_labelmap)
 
+add_executable(test_compute_frenkel test_compute_frenkel.cpp)
+target_link_libraries(test_compute_frenkel PRIVATE lammps GTest::GMock)
+add_test(NAME ComputeFrenkel COMMAND test_compute_frenkel)
+
 add_executable(test_variables test_variables.cpp)
 target_link_libraries(test_variables PRIVATE lammps GTest::GMock)
 add_test(NAME Variables COMMAND test_variables)
@@ -152,11 +156,3 @@ add_test(NAME RestartSettings COMMAND test_restart_settings)
 add_executable(test_input_validation test_input_validation.cpp)
 target_link_libraries(test_input_validation PRIVATE lammps GTest::GMock)
 add_test(NAME InputValidation COMMAND test_input_validation)
-
-# runs the example inputs from examples/rerun in the required order; the
-# regression tests skip the inputs there that read files written by others
-add_executable(test_rerun_examples test_rerun_examples.cpp)
-target_compile_definitions(test_rerun_examples PRIVATE -DTEST_EXAMPLES_FOLDER=${LAMMPS_DIR}/examples/rerun)
-target_link_libraries(test_rerun_examples PRIVATE lammps GTest::GMock)
-add_test(NAME RerunExamples COMMAND test_rerun_examples)
-set_tests_properties(RerunExamples PROPERTIES LABELS "slow")
diff --git a/unittest/commands/test_compute_frenkel.cpp b/unittest/commands/test_compute_frenkel.cpp
new file mode 100644
index 00000000000..a48e9ddc32f
--- /dev/null
+++ b/unittest/commands/test_compute_frenkel.cpp
@@ -0,0 +1,235 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS Development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "../testing/core.h"
+#include "info.h"
+#include "fmt/format.h"
+#include "input.h"
+#include "lammps.h"
+#include "library.h"
+#include "utils.h"
+#include "gmock/gmock.h"
+#include "gtest/gtest.h"
+
+#include <cstdio>
+#include <cstring>
+#include <mpi.h>
+
+// whether to print verbose output (i.e. not capturing LAMMPS screen output).
+bool verbose = false;
+
+namespace LAMMPS_NS {
+
+// a bcc crystal of 6x6x6 unit cells that exactly matches the reference lattice,
+// so a defect free crystal must be reported as free of defects
+
+class ComputeFrenkelTest : public LAMMPSTest {
+protected:
+    void SetUp() override
+    {
+        testbinary = "ComputeFrenkelTest";
+        LAMMPSTest::SetUp();
+        if (!Info::has_package("EXTRA-COMPUTE")) GTEST_SKIP();
+        BEGIN_HIDE_OUTPUT();
+        command("units metal");
+        command("atom_style atomic");
+        command("atom_modify map array");
+        command("boundary p p p");
+        command("lattice bcc 2.8553");
+        command("region box block 0 6 0 6 0 6");
+        command("create_box 1 box");
+        command("create_atoms 1 box");
+        command("mass 1 55.845");
+        command("pair_style zero 5.0");
+        command("pair_coeff * *");
+        END_HIDE_OUTPUT();
+    }
+
+    // remove the single atom sitting at the given position in lattice units
+    void remove_site(const std::string &pos, const std::string &id)
+    {
+        command(fmt::format("region {} sphere {} 0.2 units lattice", id, pos));
+        command(fmt::format("delete_atoms region {} compress no", id));
+    }
+
+    void setup_compute(const std::string &args)
+    {
+        BEGIN_HIDE_OUTPUT();
+        command("compute fr all frenkel " + args);
+        command("run 0 post no");
+        END_HIDE_OUTPUT();
+    }
+
+    double *get_vector()
+    {
+        return (double *)lammps_extract_compute(lmp, "fr", LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR);
+    }
+
+    double **get_array()
+    {
+        return (double **)lammps_extract_compute(lmp, "fr", LMP_STYLE_GLOBAL, LMP_TYPE_ARRAY);
+    }
+};
+
+TEST_F(ComputeFrenkelTest, defect_free_crystal)
+{
+    setup_compute("");
+    auto *vec = get_vector();
+    ASSERT_NE(vec, nullptr);
+    EXPECT_DOUBLE_EQ(vec[0], 0.0);
+    EXPECT_DOUBLE_EQ(vec[1], 0.0);
+    EXPECT_DOUBLE_EQ(vec[2], 0.0);
+}
+
+TEST_F(ComputeFrenkelTest, frenkel_pair)
+{
+    BEGIN_HIDE_OUTPUT();
+    remove_site("3.0 3.0 3.0", "hole");
+    // a second atom close to an occupied site makes that site an interstitial
+    command("create_atoms 1 single 1.5 1.5 1.6 units lattice");
+    END_HIDE_OUTPUT();
+    setup_compute("");
+    auto *vec = get_vector();
+    EXPECT_DOUBLE_EQ(vec[0], 1.0);    // one vacancy
+    EXPECT_DOUBLE_EQ(vec[1], 1.0);    // one interstitial
+    EXPECT_DOUBLE_EQ(vec[2], 0.0);    // no site with more than two atoms
+}
+
+TEST_F(ComputeFrenkelTest, irregular_site)
+{
+    BEGIN_HIDE_OUTPUT();
+    command("create_atoms 1 single 1.5 1.5 1.6 units lattice");
+    command("create_atoms 1 single 1.5 1.6 1.5 units lattice");
+    END_HIDE_OUTPUT();
+    setup_compute("");
+    auto *vec = get_vector();
+    EXPECT_DOUBLE_EQ(vec[0], 0.0);
+    EXPECT_DOUBLE_EQ(vec[1], 1.0);    // three atoms on one site are one interstitial
+    EXPECT_DOUBLE_EQ(vec[2], 1.0);    // and one irregular site
+}
+
+// three pairs of vacancies, at first (0.866a), second (1.0a) and third
+// (1.414a) neighbor distance.  The default drvac connects the first two pairs
+// but not the third, so there must be two clusters of size 2 and two of size 1.
+
+class ComputeFrenkelClusterTest : public ComputeFrenkelTest {
+protected:
+    void SetUp() override
+    {
+        ComputeFrenkelTest::SetUp();
+        if (IsSkipped()) return;
+        BEGIN_HIDE_OUTPUT();
+        remove_site("1.0 1.0 1.0", "a1");
+        remove_site("1.5 1.5 1.5", "a2");
+        remove_site("3.0 1.0 1.0", "b1");
+        remove_site("4.0 1.0 1.0", "b2");
+        remove_site("1.0 4.0 1.0", "c1");
+        remove_site("2.0 5.0 1.0", "c2");
+        END_HIDE_OUTPUT();
+    }
+};
+
+TEST_F(ComputeFrenkelClusterTest, default_connection_distance)
+{
+    setup_compute("");
+    auto *vec = get_vector();
+    auto **arr = get_array();
+    ASSERT_NE(arr, nullptr);
+    EXPECT_DOUBLE_EQ(vec[0], 6.0);       // six vacancies
+    EXPECT_DOUBLE_EQ(arr[0][0], 2.0);    // the third neighbor pair stays apart
+    EXPECT_DOUBLE_EQ(arr[0][1], 2.0);    // first and second neighbor pairs merge
+}
+
+TEST_F(ComputeFrenkelClusterTest, larger_connection_distance)
+{
+    // 1.7 nearest neighbor distances also reaches the third neighbor shell of a
+    // bcc lattice, which is at 1.633 nearest neighbor distances
+    setup_compute("drvac 1.7");
+    auto *vec = get_vector();
+    auto **arr = get_array();
+    EXPECT_DOUBLE_EQ(vec[0], 6.0);
+    EXPECT_DOUBLE_EQ(arr[0][0], 0.0);
+    EXPECT_DOUBLE_EQ(arr[0][1], 3.0);    // now all three pairs are clusters
+}
+
+TEST_F(ComputeFrenkelTest, compute_group)
+{
+    // atoms outside the group of the compute do not count as occupants, so
+    // excluding a single atom from the group leaves its site empty
+    BEGIN_HIDE_OUTPUT();
+    command("group one id 1");
+    command("group rest subtract all one");
+    command("compute fr rest frenkel");
+    command("run 0 post no");
+    END_HIDE_OUTPUT();
+    auto *vec = get_vector();
+    EXPECT_DOUBLE_EQ(vec[0], 1.0);
+    EXPECT_DOUBLE_EQ(vec[1], 0.0);
+}
+
+TEST_F(ComputeFrenkelTest, region_restriction)
+{
+    BEGIN_HIDE_OUTPUT();
+    command("region inner block 1 5 1 5 1 5 units lattice");
+    END_HIDE_OUTPUT();
+    setup_compute("drvac 1.6 drint 1.9 region inner rescale no site_file none");
+    auto *vec = get_vector();
+    EXPECT_DOUBLE_EQ(vec[0], 0.0);
+    EXPECT_DOUBLE_EQ(vec[1], 0.0);
+}
+
+TEST_F(ComputeFrenkelTest, unsupported_settings)
+{
+    TEST_FAILURE(".*ERROR: Unknown compute frenkel keyword: bogus.*",
+                 command("compute fr all frenkel bogus 1.0"););
+    TEST_FAILURE(".*ERROR: Illegal compute frenkel drvac command: missing argument.*",
+                 command("compute fr all frenkel drvac"););
+    TEST_FAILURE(".*ERROR: Compute frenkel drvac value must be > 0.0.*",
+                 command("compute fr all frenkel drvac -1.0"););
+    TEST_FAILURE(".*ERROR: Compute frenkel drint value must be > 0.0.*",
+                 command("compute fr all frenkel drint 0.0"););
+    TEST_FAILURE(".*ERROR: Region nosuchregion for compute frenkel.*",
+                 command("compute fr all frenkel region nosuchregion"););
+    TEST_FAILURE(".*ERROR: Compute frenkel site file .* is not readable.*",
+                 command("compute fr all frenkel site_file no_such_file.txt"););
+
+    // the settings are keywords of the compute command, not of compute_modify
+    BEGIN_HIDE_OUTPUT();
+    command("compute fr all frenkel");
+    END_HIDE_OUTPUT();
+    TEST_FAILURE(".*ERROR: Compute fr frenkel does not support compute_modify drvac command.*",
+                 command("compute_modify fr drvac 1.2"););
+}
+} // namespace LAMMPS_NS
+
+int main(int argc, char **argv)
+{
+    MPI_Init(&argc, &argv);
+    ::testing::InitGoogleMock(&argc, argv);
+
+    // handle arguments passed via environment variable
+    if (const char *var = getenv("TEST_ARGS")) {
+        std::vector<std::string> env = LAMMPS_NS::utils::split_words(var);
+        for (auto arg : env) {
+            if (arg == "-v") {
+                verbose = true;
+            }
+        }
+    }
+
+    if ((argc > 1) && (strcmp(argv[1], "-v") == 0)) verbose = true;
+
+    int rv = RUN_ALL_TESTS();
+    MPI_Finalize();
+    return rv;
+}
diff --git a/unittest/commands/test_thermo.cpp b/unittest/commands/test_thermo.cpp
index f97a3b279f7..e3c9e28cde3 100644
--- a/unittest/commands/test_thermo.cpp
+++ b/unittest/commands/test_thermo.cpp
@@ -421,8 +421,21 @@ TEST_F(ThermoTest, Format)
                  command("thermo_modify format 10 %d"););
     TEST_FAILURE(".*ERROR: Invalid thermo_modify format argument: -10.*",
                  command("thermo_modify format -10 %d"););
-    TEST_FAILURE(".*ERROR: Thermo_modify int format does not contain a d conversion character.*",
+    TEST_FAILURE(".*ERROR: Invalid thermo_modify int format: conversion 1 of '%f' formats "
+                 "floating-point values, but integer values are provided.*",
                  command("thermo_modify format int %f"););
+    TEST_FAILURE(".*ERROR: Invalid thermo_modify float format: conversion 1 of '%d' formats "
+                 "integer values, but floating-point values are provided.*",
+                 command("thermo_modify format float %d"););
+    TEST_FAILURE(".*ERROR: Invalid thermo format for column 3 .*conversion 1 of '%d' formats "
+                 "integer values.*",
+                 command("thermo_modify format 3 %d"); command("run 0 post no"););
+    // a column format without a conversion prints literal text and is allowed
+    HIDE_OUTPUT([&] {
+        command("thermo_modify format none");
+        command("thermo_modify format 3 n/a");
+    });
+    ASSERT_MATCH(run0(), "\n +0 +32 +n/a +-[0-9.]+ *\n");
 }
 
 TEST_F(ThermoTest, Colname)
diff --git a/unittest/commands/test_variables.cpp b/unittest/commands/test_variables.cpp
index a8c706eed03..6cb0ace076f 100644
--- a/unittest/commands/test_variables.cpp
+++ b/unittest/commands/test_variables.cpp
@@ -244,7 +244,8 @@ TEST_F(VariableTest, CreateDelete)
                  command("variable ten10 world xxx xxx"););
     TEST_FAILURE(".*ERROR: All universe and uloop style variables must have same # of values.*",
                  command("variable ten6   uloop     2"););
-    TEST_FAILURE(".*ERROR: Incorrect conversion in format string.*",
+    TEST_FAILURE(".*ERROR: Invalid format string for format style variable: conversion 1 of "
+                 "'%08x' formats integer values, but floating-point values are provided.*",
                  command("variable ten11  format    two \"%08x\""););
     TEST_FAILURE(".*ERROR.*Substitution for illegal variable xxx.*",
                  command("variable three  string \"${xxx} five\""););
@@ -874,17 +875,34 @@ TEST_F(VariableTest, Format)
     TEST_FAILURE(".*ERROR: Cannot redefine format style variable f2one as equal style.*",
                  command("variable f2one equal 0.5"););
     TEST_FAILURE(".*ERROR: Illegal variable command.*", command("variable xxx format \"xxx\""););
-    TEST_FAILURE(".*ERROR: Incorrect conversion in format string.*",
-                 command("variable xxx format one \"xxx\""););
-    TEST_FAILURE(".*ERROR: Incorrect conversion in format string.*",
+    // a format string without a conversion is harmless, it yields literal text
+    BEGIN_HIDE_OUTPUT();
+    command("variable fmtplain format one \"xxx\"");
+    END_HIDE_OUTPUT();
+    EXPECT_THAT(variable->retrieve("fmtplain"), StrEq("xxx"));
+    TEST_FAILURE(".*ERROR: Invalid format string for format style variable: conversion 1 of "
+                 "'%d' formats integer values, but floating-point values are provided.*",
                  command("variable xxx format one \"%d\""););
-    TEST_FAILURE(".*ERROR: Incorrect conversion in format string.*",
+    TEST_FAILURE(".*ERROR: Invalid format string for format style variable: '%g%g' has 2 "
+                 "conversion.* but only 1 value.* provided.*",
                  command("variable xxx format one \"%g%g\""););
-    TEST_FAILURE(".*ERROR: Incorrect conversion in format string.*",
+    // literal text around the conversion and all C library flags are accepted
+    char fmtbuf[64];
+    snprintf(fmtbuf, sizeof(fmtbuf), "<%+12.6e>", -0.622);
+    BEGIN_HIDE_OUTPUT();
+    command("variable fmtdeco format one \"<%+12.6e>\"");
+    END_HIDE_OUTPUT();
+    EXPECT_THAT(variable->retrieve("fmtdeco"), StrEq(fmtbuf));
+    TEST_FAILURE(".*ERROR: Invalid format string for format style variable: incomplete "
+                 "conversion '%5' in '%g%5'.*",
                  command("variable xxx format one \"%g%5\""););
-    TEST_FAILURE(".*ERROR: Incorrect conversion in format string.*",
-                 command("variable xxx format one \"%g%%\""););
-    //    TEST_FAILURE(".*ERROR: Incorrect conversion in format string.*",
+    // a %% sequence is a literal percent sign and consumes no value
+    snprintf(fmtbuf, sizeof(fmtbuf), "%g%%", -0.622);
+    BEGIN_HIDE_OUTPUT();
+    command("variable fmtpercent format one \"%g%%\"");
+    END_HIDE_OUTPUT();
+    EXPECT_THAT(variable->retrieve("fmtpercent"), StrEq(fmtbuf));
+    //    TEST_FAILURE(".*ERROR: Invalid format string for format style variable.*",
     //                 command("print \"${f1idx}\""););
 }
 
diff --git a/unittest/cplusplus/CMakeLists.txt b/unittest/cplusplus/CMakeLists.txt
index c15632b141f..508ca29fad2 100644
--- a/unittest/cplusplus/CMakeLists.txt
+++ b/unittest/cplusplus/CMakeLists.txt
@@ -17,6 +17,12 @@ add_executable(test_error_class test_error_class.cpp)
 target_link_libraries(test_error_class PRIVATE lammps GTest::GMock)
 add_test(NAME ErrorClass COMMAND test_error_class)
 
+add_executable(test_kspace_styles test_kspace_styles.cpp)
+target_link_libraries(test_kspace_styles PRIVATE lammps GTest::GMock)
+add_test(NAME KSpaceStyles COMMAND test_kspace_styles)
+set_tests_properties(KSpaceStyles PROPERTIES LABELS "slow"
+  ENVIRONMENT "OMP_NUM_THREADS=2;OMP_PROC_BIND=false")
+
 add_executable(test_neighbor_class test_neighbor_class.cpp)
 target_link_libraries(test_neighbor_class PRIVATE lammps GTest::GMock)
 if(PKG_OPENMP)
diff --git a/unittest/cplusplus/test_kspace_styles.cpp b/unittest/cplusplus/test_kspace_styles.cpp
new file mode 100644
index 00000000000..606645e91a5
--- /dev/null
+++ b/unittest/cplusplus/test_kspace_styles.cpp
@@ -0,0 +1,675 @@
+// unit tests for long-range electrostatics (KSpace styles)
+//
+// This is a C++ conversion of the long-range electrostatics
+// verification tests based on scripts by Paul Crozier and Stan Moore),
+// adapted to exercise any compiled-in KSpace style and to skip styles
+// that are not available.
+//
+// Accuracy limits: the analytic erfc() approximation used by the coul/long
+// pair styles is only accurate to roughly single precision, so force errors
+// below ~1.0e-7 cannot converge at present.
+//
+// Not covered here (they need different systems or setups): the tip4p,
+// dipole, spin, and electrode kspace variants, the scafacos wrapper, and the
+// gpu, intel, and kk suffix styles (these need device/package initialization).
+
+#include "library.h"
+
+#include "atom.h"
+#include "force.h"
+#include "modify.h"
+#include "compute.h"
+#include "platform.h"
+#include "utils.h"
+
+#include "../testing/core.h"
+#include "gmock/gmock.h"
+#include "gtest/gtest.h"
+
+#include <array>
+#include <cmath>
+#include <cstdlib>
+#include <mpi.h>
+#include <string>
+#include <vector>
+
+// whether to print verbose output (i.e. not capturing LAMMPS screen output).
+bool verbose = false;
+
+namespace LAMMPS_NS {
+
+// which pair style family a kspace style must be combined with
+enum PairKind {
+    COUL_LONG,    // lj/cut/coul/long, no LJ (pure point charges)
+    COUL_MSM,     // lj/cut/coul/msm, no LJ (pure point charges)
+    LJ_LONG       // lj/long/coul/long with small but nonzero LJ parameters,
+                  // since the dispersion kspace solvers reject all-zero
+                  // dispersion coefficients
+};
+
+struct KSpaceConfig {
+    std::string name;        // unique test instance name
+    std::string check;       // kspace style that must be compiled in
+    std::string kname;       // kspace style name used in the input
+    std::string accuracy;    // accuracy for the two-point-charge tests
+    std::string modify;      // extra kspace_modify settings, empty = none
+    PairKind pair;           // pair style family to combine with
+    bool omp;                // run with "-sf omp -pk omp 2"
+};
+
+// tells googletest how to print a config on test failures
+static void PrintTo(const KSpaceConfig &cfg, std::ostream *os)
+{
+    *os << cfg.name;
+}
+
+// generates the gtest instance name from the config
+static std::string config_name(const ::testing::TestParamInfo<KSpaceConfig> &info)
+{
+    return info.param.name;
+}
+
+// all point-charge capable kspace styles for fully periodic systems.
+// accuracy settings follow the original Python tests where present.
+static std::vector<KSpaceConfig> periodic_configs()
+{
+    return {
+        {"ewald", "ewald", "ewald", "1.0e-8", "", COUL_LONG, false},
+        {"ewald_omp", "ewald/omp", "ewald", "1.0e-8", "", COUL_LONG, true},
+        {"ewald_disp", "ewald/disp", "ewald/disp", "1.0e-6", "", LJ_LONG, false},
+        {"pppm", "pppm", "pppm", "1.0e-8", "", COUL_LONG, false},
+        {"pppm_ad", "pppm", "pppm", "1.0e-6", "diff ad", COUL_LONG, false},
+        {"pppm_cg", "pppm/cg", "pppm/cg", "1.0e-8", "", COUL_LONG, false},
+        {"pppm_stagger", "pppm/stagger", "pppm/stagger", "1.0e-8", "", COUL_LONG, false},
+        {"pppm_disp", "pppm/disp", "pppm/disp", "1.0e-6", "disp/auto yes", LJ_LONG, false},
+        {"pppm_omp", "pppm/omp", "pppm", "1.0e-8", "", COUL_LONG, true},
+        {"pppm_cg_omp", "pppm/cg/omp", "pppm/cg", "1.0e-8", "", COUL_LONG, true},
+        {"pppm_disp_omp", "pppm/disp/omp", "pppm/disp", "1.0e-6", "disp/auto yes", LJ_LONG, true},
+        // msm/cg and the OMP versions of the MSM pair styles require
+        // "pressure/scalar no", so use it consistently for all MSM runs
+        {"msm", "msm", "msm", "1.0e-8", "pressure/scalar no", COUL_MSM, false},
+        {"msm_cg", "msm/cg", "msm/cg", "1.0e-8", "pressure/scalar no", COUL_MSM, false},
+        {"msm_omp", "msm/omp", "msm", "1.0e-8", "pressure/scalar no", COUL_MSM, true},
+        {"msm_cg_omp", "msm/cg/omp", "msm/cg", "1.0e-8", "pressure/scalar no", COUL_MSM, true},
+    };
+}
+
+// kspace styles usable with a fully non-periodic box: MSM only
+static std::vector<KSpaceConfig> nonperiodic_configs()
+{
+    return {
+        {"msm", "msm", "msm", "1.0e-8", "pressure/scalar no", COUL_MSM, false},
+        {"msm_cg", "msm/cg", "msm/cg", "1.0e-8", "pressure/scalar no", COUL_MSM, false},
+        {"msm_omp", "msm/omp", "msm", "1.0e-8", "pressure/scalar no", COUL_MSM, true},
+        {"msm_cg_omp", "msm/cg/omp", "msm/cg", "1.0e-8", "pressure/scalar no", COUL_MSM, true},
+    };
+}
+
+// kspace styles usable with a slab geometry (p p f): MSM directly, the
+// Ewald-family styles via the EW3DC slab correction
+static std::vector<KSpaceConfig> slab_configs()
+{
+    return {
+        {"ewald", "ewald", "ewald", "1.0e-8", "slab 3.0", COUL_LONG, false},
+        {"pppm", "pppm", "pppm", "1.0e-8", "slab 3.0", COUL_LONG, false},
+        {"msm", "msm", "msm", "1.0e-8", "pressure/scalar no", COUL_MSM, false},
+        {"msm_cg", "msm/cg", "msm/cg", "1.0e-8", "pressure/scalar no", COUL_MSM, false},
+    };
+}
+
+class KSpaceStyleTest : public LAMMPSTest, public ::testing::WithParamInterface<KSpaceConfig> {
+protected:
+    void SetUp() override
+    {
+        testbinary = "KSpaceStyles";
+        if (GetParam().omp && lammps_config_has_package("OPENMP")) {
+            for (const auto &arg : {"-sf", "omp", "-pk", "omp", "2"})
+                args.emplace_back(arg);
+        }
+        LAMMPSTest::SetUp();
+    }
+
+    static std::string pair_name(PairKind kind)
+    {
+        switch (kind) {
+            case COUL_MSM:
+                return "lj/cut/coul/msm";
+            case LJ_LONG:
+                return "lj/long/coul/long";
+            default:
+                return "lj/cut/coul/long";
+        }
+    }
+
+    // name of the missing required style, empty if all styles are available
+    std::string missing_styles(const KSpaceConfig &cfg)
+    {
+        if (!info->has_style("kspace", cfg.check)) return cfg.check;
+        if (!info->has_style("pair", pair_name(cfg.pair))) return pair_name(cfg.pair);
+        return "";
+    }
+
+    // pair setup for the point charge tests: box/cutoff 10.0, no (or for the
+    // dispersion solvers: negligibly small) LJ, analytic erfc() (no tables)
+    void setup_point_charge_pair(PairKind kind)
+    {
+        switch (kind) {
+            case COUL_MSM:
+                command("pair_style lj/cut/coul/msm 10.0");
+                command("pair_coeff 1 1 0.0 0.0");
+                command("pair_modify table 0");
+                break;
+            case LJ_LONG:
+                command("pair_style lj/long/coul/long long long 10.0");
+                command("pair_coeff 1 1 1.0e-4 2.5");
+                command("pair_modify table 0 table/disp 0");
+                break;
+            default:
+                command("pair_style lj/cut/coul/long 10.0");
+                command("pair_coeff 1 1 0.0 0.0");
+                command("pair_modify table 0");
+                break;
+        }
+    }
+
+    void setup_kspace(const KSpaceConfig &cfg, const std::string &accuracy)
+    {
+        command(fmt::format("kspace_style {} {}", cfg.kname, accuracy));
+        if (!cfg.modify.empty()) command("kspace_modify " + cfg.modify);
+    }
+
+    // two point charges +1/-1 in a 10x10x10 angstrom box
+    void build_two_point_charges(const std::string &boundary, PairKind kind)
+    {
+        BEGIN_HIDE_OUTPUT();
+        command("units real");
+        command("atom_style charge");
+        command("boundary " + boundary);
+        command("region box block 0 10 0 10 0 10 units box");
+        command("create_box 1 box");
+        command("create_atoms 1 single 5.0 5.0 5.0 units box");
+        command("create_atoms 1 single 3.14 2.78 5.43 units box");
+        command("set atom 1 charge 1.0");
+        command("set atom 2 charge -1.0");
+        command("mass 1 1.0");
+        setup_point_charge_pair(kind);
+        END_HIDE_OUTPUT();
+        ASSERT_EQ(lmp->atom->natoms, 2);
+    }
+
+    // distance between the two point charges
+    static double tpc_distance()
+    {
+        return sqrt(1.86 * 1.86 + 2.22 * 2.22 + 0.43 * 0.43);
+    }
+};
+
+/* ---------------------------------------------------------------------- */
+// two point charges in a periodic box.  each style must reproduce the
+// Madelung-like energy of the periodic charge pair.
+
+class TwoPointChargesPeriodic : public KSpaceStyleTest {};
+
+TEST_P(TwoPointChargesPeriodic, total_energy)
+{
+    const auto &cfg    = GetParam();
+    const auto missing = missing_styles(cfg);
+    if (!missing.empty()) GTEST_SKIP() << missing << " style is not compiled in";
+
+    build_two_point_charges("p p p", cfg.pair);
+    HIDE_OUTPUT([&] {
+        setup_kspace(cfg, cfg.accuracy);
+        command("run 0 post no");
+    });
+
+    const double etotal = lammps_get_thermo(lmp, "etotal");
+    if (verbose) utils::print("{}: etotal = {:.8f}\n", cfg.name, etotal);
+
+    // reference interval from the original Python test.  the tiny LJ
+    // contribution of the dispersion solver configurations (see
+    // setup_point_charge_pair()) is far below the interval width.
+    EXPECT_GT(etotal, -119.17);
+    EXPECT_LT(etotal, -119.15);
+}
+
+INSTANTIATE_TEST_SUITE_P(KSpace, TwoPointChargesPeriodic, ::testing::ValuesIn(periodic_configs()),
+                         config_name);
+
+/* ---------------------------------------------------------------------- */
+// two point charges in a fully non-periodic box: only MSM supports this.
+// with no periodic images the exact energy is the plain Coulomb energy of
+// the isolated charge pair.
+
+class TwoPointChargesNonPeriodic : public KSpaceStyleTest {};
+
+TEST_P(TwoPointChargesNonPeriodic, energy_and_pressure)
+{
+    const auto &cfg    = GetParam();
+    const auto missing = missing_styles(cfg);
+    if (!missing.empty()) GTEST_SKIP() << missing << " style is not compiled in";
+
+    build_two_point_charges("f f f", cfg.pair);
+    HIDE_OUTPUT([&] {
+        setup_kspace(cfg, cfg.accuracy);
+        command("run 0 post no");
+    });
+
+    const double etotal = lammps_get_thermo(lmp, "etotal");
+    const double press  = lammps_get_thermo(lmp, "press");
+    if (verbose) utils::print("{}: etotal = {:.8f}  press = {:.4f}\n", cfg.name, etotal, press);
+
+    // exact energy of two isolated point charges
+    const double eref = -lmp->force->qqr2e / tpc_distance();
+    EXPECT_NEAR(etotal, eref, 0.005);
+
+    // pressure interval from the original Python test
+    EXPECT_GT(press, -2593.1516);
+    EXPECT_LT(press, -2591.1516);
+}
+
+INSTANTIATE_TEST_SUITE_P(KSpace, TwoPointChargesNonPeriodic,
+                         ::testing::ValuesIn(nonperiodic_configs()), config_name);
+
+/* ---------------------------------------------------------------------- */
+// two point charges in a slab geometry (periodic in x and y only)
+
+class TwoPointChargesSlab : public KSpaceStyleTest {};
+
+TEST_P(TwoPointChargesSlab, total_energy)
+{
+    const auto &cfg    = GetParam();
+    const auto missing = missing_styles(cfg);
+    if (!missing.empty()) GTEST_SKIP() << missing << " style is not compiled in";
+
+    build_two_point_charges("p p f", cfg.pair);
+    HIDE_OUTPUT([&] {
+        setup_kspace(cfg, cfg.accuracy);
+        command("run 0 post no");
+    });
+
+    const double etotal = lammps_get_thermo(lmp, "etotal");
+    if (verbose) utils::print("{}: etotal = {:.8f}\n", cfg.name, etotal);
+
+    // reference interval from the original Python test
+    EXPECT_GT(etotal, -119.2);
+    EXPECT_LT(etotal, -119.1);
+}
+
+INSTANTIATE_TEST_SUITE_P(KSpace, TwoPointChargesSlab, ::testing::ValuesIn(slab_configs()),
+                         config_name);
+
+/* ---------------------------------------------------------------------- */
+// random point charges in a box: compare the forces of each kspace style at
+// moderate accuracy against a tightly converged Ewald reference on the same
+// configuration.
+
+class RandomPointCharges : public KSpaceStyleTest {
+protected:
+    static constexpr int NATOMS = 100;
+
+    // +1/-1 point charges at random positions with a minimum separation
+    void build_random_charges()
+    {
+        BEGIN_HIDE_OUTPUT();
+        command("units real");
+        command("atom_style charge");
+        command("boundary p p p");
+        command("region box block 0 30 0 30 0 30 units box");
+        command("create_box 1 box");
+        command(fmt::format("create_atoms 1 random {} 123456 NULL overlap 2.0 maxtry 1000 "
+                            "units box", NATOMS));
+        command(fmt::format("set atom 1*{} charge 1.0", NATOMS / 2));
+        command(fmt::format("set atom {}*{} charge -1.0", NATOMS / 2 + 1, NATOMS));
+        command("mass 1 1.0");
+        END_HIDE_OUTPUT();
+        ASSERT_EQ(lmp->atom->natoms, NATOMS);
+    }
+
+    // per-atom forces ordered by atom ID, summed across MPI ranks
+    std::vector<double> gather_forces()
+    {
+        std::vector<double> forces(3 * NATOMS, 0.0);
+        const auto *const *f  = lmp->atom->f;
+        const auto *tag       = lmp->atom->tag;
+        const int nlocal      = lmp->atom->nlocal;
+        for (int i = 0; i < nlocal; ++i) {
+            const int j      = 3 * ((int)tag[i] - 1);
+            forces[j]        = f[i][0];
+            forces[j + 1]    = f[i][1];
+            forces[j + 2]    = f[i][2];
+        }
+        MPI_Allreduce(MPI_IN_PLACE, forces.data(), 3 * NATOMS, MPI_DOUBLE, MPI_SUM, lmp->world);
+        return forces;
+    }
+};
+
+TEST_P(RandomPointCharges, rms_force_error)
+{
+    const auto &cfg    = GetParam();
+    const auto missing = missing_styles(cfg);
+    if (!missing.empty()) GTEST_SKIP() << missing << " style is not compiled in";
+
+    // reference solver matching the pair style family of the tested config
+    KSpaceConfig ref = {"reference", "ewald", "ewald", "1.0e-8", "", COUL_LONG, cfg.omp};
+    if (cfg.pair == LJ_LONG) {
+        ref.check = ref.kname = "ewald/disp";
+        ref.pair              = LJ_LONG;
+    }
+    if (!info->has_style("kspace", ref.check))
+        GTEST_SKIP() << ref.check << " reference style is not compiled in";
+
+    build_random_charges();
+
+    // reference forces from a tightly converged Ewald run.  the requested
+    // accuracy of 1.0e-8 is beyond the erfc() approximation limit of about
+    // 1.0e-7 already; the original 1.0e-18 setting cannot improve convergence.
+    HIDE_OUTPUT([&] {
+        setup_point_charge_pair(ref.pair);
+        setup_kspace(ref, ref.accuracy);
+        command("run 0 post no");
+    });
+    const auto fref = gather_forces();
+
+    // forces from the tested kspace style at moderate accuracy
+    HIDE_OUTPUT([&] {
+        setup_point_charge_pair(cfg.pair);
+        setup_kspace(cfg, "1.0e-5");
+        command("run 0 post no");
+    });
+    const auto ftest = gather_forces();
+
+    double sumsq = 0.0;
+    for (int i = 0; i < 3 * NATOMS; ++i) {
+        const double df = ftest[i] - fref[i];
+        sumsq += df * df;
+    }
+    const double rms = sqrt(sumsq / NATOMS);
+    if (verbose) utils::print("{}: rms force error = {:.3g}\n", cfg.name, rms);
+
+    // threshold from the original Python test (kcal/mol/angstrom).  the MSM
+    // error estimation is known to be less strict: at the requested relative
+    // accuracy of 1.0e-5 it produces an rms force error of 1.03e-2 for this
+    // configuration where the Ewald and PPPM solvers stay below 0.5e-2
+    if (cfg.pair == COUL_MSM)
+        EXPECT_LT(rms, 3.0e-2);
+    else
+        EXPECT_LT(rms, 1.0e-2);
+}
+
+INSTANTIATE_TEST_SUITE_P(KSpace, RandomPointCharges, ::testing::ValuesIn(periodic_configs()),
+                         config_name);
+
+/* ---------------------------------------------------------------------- */
+// SPC/E water: check that the per-atom energy and stress contributions of
+// each kspace style sum up to the global potential energy and pressure
+// tensor, and that energy and pressure agree with a tightly converged Ewald
+// run of the same system.  this is the per-atom dynamic test of the original
+// Python file, shrunk to unit test size (216 flexible SPC/E molecules).
+
+class SpceWaterPerAtom : public KSpaceStyleTest {
+protected:
+    const std::string molfile = "kspace_spce.mol";
+    bool have_molfile         = false;
+
+    struct ThermoSnap {
+        double pe, pesum;
+        double press, sumpress;
+        std::array<double, 6> ptensor, sumptensor;
+    };
+
+    void SetUp() override
+    {
+        KSpaceStyleTest::SetUp();
+        have_molfile = write_molecule_file();
+    }
+
+    void TearDown() override
+    {
+        platform::unlink(molfile);
+        KSpaceStyleTest::TearDown();
+    }
+
+    bool write_molecule_file()
+    {
+        FILE *fp = fopen(molfile.c_str(), "w");
+        if (!fp) return false;
+        fputs("# SPC/E water geometry UNITS: real\n"
+              "3 atoms\n"
+              "2 bonds\n"
+              "1 angles\n"
+              "\n"
+              "Coords\n"
+              "\n"
+              "1    1.12456   0.09298   1.27452\n"
+              "2    1.53683   0.75606   1.89928\n"
+              "3    0.49482   0.56390   0.65678\n"
+              "\n"
+              "Types\n"
+              "\n"
+              "1        1\n"
+              "2        2\n"
+              "3        2\n"
+              "\n"
+              "Charges\n"
+              "\n"
+              "1       -0.8472\n"
+              "2        0.4236\n"
+              "3        0.4236\n"
+              "\n"
+              "Bonds\n"
+              "\n"
+              "1   1      1      2\n"
+              "2   1      1      3\n"
+              "\n"
+              "Angles\n"
+              "\n"
+              "1   1      2      1      3\n"
+              "\n"
+              "Special Bond Counts\n"
+              "\n"
+              "1 2 0 0\n"
+              "2 1 1 0\n"
+              "3 1 1 0\n"
+              "\n"
+              "Special Bonds\n"
+              "\n"
+              "1 2 3\n"
+              "2 1 3\n"
+              "3 1 2\n",
+              fp);
+        fclose(fp);
+        return true;
+    }
+
+    std::string missing_water_styles(const KSpaceConfig &cfg)
+    {
+        auto missing = missing_styles(cfg);
+        if (!missing.empty()) return missing;
+        if (!info->has_style("atom", "full")) return "atom style full";
+        if (!info->has_style("bond", "harmonic")) return "bond style harmonic";
+        if (!info->has_style("angle", "harmonic")) return "angle style harmonic";
+        return "";
+    }
+
+    // 6x6x6 sc lattice of randomly oriented flexible SPC/E water molecules
+    // at liquid density with per-atom energy/stress tally computes
+    void build_water(PairKind kind)
+    {
+        BEGIN_HIDE_OUTPUT();
+        command("clear");
+        command("units real");
+        command("atom_style full");
+        command("boundary p p p");
+        command("molecule water " + molfile);
+        command("lattice sc 3.107");
+        command("region box block 0 6 0 6 0 6");
+        command("create_box 2 box bond/types 1 angle/types 1 extra/bond/per/atom 2 "
+                "extra/angle/per/atom 1 extra/special/per/atom 2");
+        command("create_atoms 0 box mol water 74637");
+        command("mass 1 15.9994");
+        command("mass 2 1.00794");
+        switch (kind) {
+            case COUL_MSM:
+                command("pair_style lj/cut/coul/msm 9.0");
+                break;
+            case LJ_LONG:
+                command("pair_style lj/long/coul/long long long 9.0");
+                break;
+            default:
+                command("pair_style lj/cut/coul/long 9.0");
+                break;
+        }
+        command("pair_coeff 1 1 0.15535 3.166");
+        command("pair_coeff 2 2 0.0 0.0");
+        command("bond_style harmonic");
+        command("bond_coeff 1 1000.0 1.0");
+        command("angle_style harmonic");
+        command("angle_coeff 1 100.0 109.47");
+        command("special_bonds lj/coul 0.0 0.0 0.5");
+        command("velocity all create 300.0 432567 dist uniform");
+        command("fix integrate all nve");
+        command("timestep 0.5");
+        command("compute peatom all pe/atom");
+        command("compute pesum all reduce sum c_peatom");
+        command("compute satom all stress/atom NULL");
+        command("compute ssum all reduce sum c_satom[1] c_satom[2] c_satom[3] "
+                "c_satom[4] c_satom[5] c_satom[6]");
+        command("variable sumpress equal -(c_ssum[1]+c_ssum[2]+c_ssum[3])/(3*vol)");
+        command("variable sumpxx equal -c_ssum[1]/vol");
+        command("variable sumpyy equal -c_ssum[2]/vol");
+        command("variable sumpzz equal -c_ssum[3]/vol");
+        command("variable sumpxy equal -c_ssum[4]/vol");
+        command("variable sumpxz equal -c_ssum[5]/vol");
+        command("variable sumpyz equal -c_ssum[6]/vol");
+        // per-atom tallies happen only on steps where the consuming computes
+        // are invoked, so they must be part of the thermo output on every step
+        command("thermo_style custom step pe c_pesum press v_sumpress pxx v_sumpxx "
+                "pyy v_sumpyy pzz v_sumpzz pxy v_sumpxy pxz v_sumpxz pyz v_sumpyz");
+        command("thermo 1");
+        END_HIDE_OUTPUT();
+        ASSERT_EQ(lmp->atom->natoms, 648);
+    }
+
+    ThermoSnap take_snapshot()
+    {
+        ThermoSnap snap;
+        snap.pe       = lammps_get_thermo(lmp, "pe");
+        snap.pesum    = lmp->modify->get_compute_by_id("pesum")->compute_scalar();
+        snap.press    = lammps_get_thermo(lmp, "press");
+        snap.sumpress = get_variable_value("sumpress");
+        const char *comp[] = {"pxx", "pyy", "pzz", "pxy", "pxz", "pyz"};
+        for (int i = 0; i < 6; ++i) {
+            snap.ptensor[i]    = lammps_get_thermo(lmp, comp[i]);
+            snap.sumptensor[i] = get_variable_value(fmt::format("sum{}", comp[i]));
+        }
+        return snap;
+    }
+
+    void check_consistency(const KSpaceConfig &cfg, const ThermoSnap &snap, int step)
+    {
+        if (verbose)
+            utils::print("{} step {}: pe = {:.6f} pesum = {:.6f} press = {:.4f} "
+                         "sumpress = {:.4f}\n",
+                         cfg.name, step, snap.pe, snap.pesum, snap.press, snap.sumpress);
+
+        // per-atom energies and stresses must sum up to the global values
+        EXPECT_NEAR(snap.pesum, snap.pe, PE_CONS_TOL * fabs(snap.pe));
+        EXPECT_NEAR(snap.sumpress, snap.press, PRESS_CONS_TOL);
+        for (int i = 0; i < 6; ++i)
+            EXPECT_NEAR(snap.sumptensor[i], snap.ptensor[i], PRESS_CONS_TOL);
+    }
+
+    // tolerances for per-atom vs. global consistency: the per-atom values of
+    // the mesh-based solvers are computed via a separate interpolation and
+    // only sum up to the global values approximately
+    static constexpr double PE_CONS_TOL    = 1.0e-4;    // relative
+    static constexpr double PRESS_CONS_TOL = 10.0;      // bar (absolute)
+
+    // tolerances vs. the tightly converged Ewald reference run.  at the
+    // requested relative accuracy of 1.0e-4 the largest observed deviations
+    // are 2.0 kcal/mol and 90 bar (for the Ewald solver itself, from the
+    // k-space truncation); the tolerances add a 3-5x safety margin
+    static constexpr double PE_XSTYLE_TOL    = 10.0;    // kcal/mol (absolute)
+    static constexpr double PRESS_XSTYLE_TOL = 300.0;   // bar (absolute)
+};
+
+TEST_P(SpceWaterPerAtom, energy_and_pressure)
+{
+    const auto &cfg = GetParam();
+    if (!have_molfile)
+        GTEST_SKIP() << "Cannot open molecule file for writing: " << utils::getsyserror();
+    const auto missing = missing_water_styles(cfg);
+    if (!missing.empty()) GTEST_SKIP() << missing << " is not compiled in";
+
+    // reference solver matching the pair style family of the tested config
+    KSpaceConfig ref = {"reference", "ewald", "ewald", "1.0e-6", "", COUL_LONG, cfg.omp};
+    if (cfg.pair == LJ_LONG) {
+        ref.check = ref.kname = "ewald/disp";
+        ref.pair              = LJ_LONG;
+    }
+    if (!info->has_style("kspace", ref.check))
+        GTEST_SKIP() << ref.check << " reference style is not compiled in";
+
+    // reference energy and pressure from a tightly converged Ewald run
+    build_water(ref.pair);
+    HIDE_OUTPUT([&] {
+        setup_kspace(ref, ref.accuracy);
+        command("run 0 post no");
+    });
+    const auto refsnap = take_snapshot();
+
+    // now the tested kspace style at the accuracy of the original Python test
+    build_water(cfg.pair);
+    HIDE_OUTPUT([&] {
+        command(fmt::format("kspace_style {} 1.0e-4", cfg.kname));
+        if (!cfg.modify.empty()) command("kspace_modify " + cfg.modify);
+        command("run 0 post no");
+    });
+
+    const auto snap0 = take_snapshot();
+    check_consistency(cfg, snap0, 0);
+
+    // cross-style check against the Ewald reference (identical configuration
+    // and velocities, so all differences are due to the kspace solver)
+    if (verbose)
+        utils::print("{} vs. reference: dpe = {:.3g} dpress = {:.3g} dptensor = {:.3g} "
+                     "{:.3g} {:.3g} {:.3g} {:.3g} {:.3g}\n",
+                     cfg.name, snap0.pe - refsnap.pe, snap0.press - refsnap.press,
+                     snap0.ptensor[0] - refsnap.ptensor[0], snap0.ptensor[1] - refsnap.ptensor[1],
+                     snap0.ptensor[2] - refsnap.ptensor[2], snap0.ptensor[3] - refsnap.ptensor[3],
+                     snap0.ptensor[4] - refsnap.ptensor[4], snap0.ptensor[5] - refsnap.ptensor[5]);
+    EXPECT_NEAR(snap0.pe, refsnap.pe, PE_XSTYLE_TOL);
+    EXPECT_NEAR(snap0.press, refsnap.press, PRESS_XSTYLE_TOL);
+    for (int i = 0; i < 6; ++i)
+        EXPECT_NEAR(snap0.ptensor[i], refsnap.ptensor[i], PRESS_XSTYLE_TOL);
+
+    // one step of MD to also exercise the tallies during timestepping
+    HIDE_OUTPUT([&] { command("run 1 post no"); });
+    const auto snap1 = take_snapshot();
+    check_consistency(cfg, snap1, 1);
+}
+
+INSTANTIATE_TEST_SUITE_P(KSpace, SpceWaterPerAtom, ::testing::ValuesIn(periodic_configs()),
+                         config_name);
+
+} // namespace LAMMPS_NS
+
+int main(int argc, char **argv)
+{
+    MPI_Init(&argc, &argv);
+    ::testing::InitGoogleMock(&argc, argv);
+
+    // handle arguments passed via environment variable
+    if (const char *var = getenv("TEST_ARGS")) {
+        std::vector<std::string> env = LAMMPS_NS::utils::split_words(var);
+        for (const auto &arg : env) {
+            if (arg == "-v") verbose = true;
+        }
+    }
+
+    if ((argc > 1) && (std::string(argv[1]) == "-v")) verbose = true;
+
+    const int rv = RUN_ALL_TESTS();
+    MPI_Finalize();
+    return rv;
+}
diff --git a/unittest/examples/CMakeLists.txt b/unittest/examples/CMakeLists.txt
new file mode 100644
index 00000000000..fa82de22289
--- /dev/null
+++ b/unittest/examples/CMakeLists.txt
@@ -0,0 +1,34 @@
+# -*- CMake -*- file for tests running abbreviated versions of example inputs
+#
+# The folders under examples/ that demonstrate complex property calculation
+# workflows with production-like settings are excluded from the regression
+# tests (see EXCLUDED_FOLDERS in tools/regression-tests/run_tests.py).  The
+# tests here run abbreviated versions of those workflows instead: the run
+# lengths and system sizes are defined as index-style variables in the
+# example inputs, so the tests can preset shortened values and then include
+# the unmodified example input.
+#
+# Each test runs in its own working directory, since the example inputs
+# write output files with fixed names into the current directory.
+
+function(add_example_test NAME TESTNAME FOLDER)
+  add_executable(test_examples_${NAME} test_examples_${NAME}.cpp)
+  target_compile_definitions(test_examples_${NAME} PRIVATE -DTEST_EXAMPLES_FOLDER=${LAMMPS_DIR}/examples/${FOLDER})
+  target_link_libraries(test_examples_${NAME} PRIVATE lammps GTest::GMock)
+  file(MAKE_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/workdir-${NAME})
+  add_test(NAME ${TESTNAME}
+           COMMAND test_examples_${NAME}
+           WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/workdir-${NAME})
+endfunction()
+
+add_example_test(rerun     RerunExamples     rerun)
+add_example_test(diffuse   DiffuseExamples   DIFFUSE)
+add_example_test(elastic   ElasticExamples   ELASTIC)
+add_example_test(elastic_t ElasticTExamples  ELASTIC_T)
+add_example_test(heat      HeatExamples      HEAT)
+add_example_test(kappa     KappaExamples     KAPPA)
+add_example_test(viscosity ViscosityExamples VISCOSITY)
+add_example_test(mc_loop   MCLoopExamples    MC-LOOP)
+
+set_tests_properties(ElasticTExamples HeatExamples KappaExamples ViscosityExamples
+                     PROPERTIES LABELS "slow")
diff --git a/unittest/examples/example_tests.h b/unittest/examples/example_tests.h
new file mode 100644
index 00000000000..0c031a35619
--- /dev/null
+++ b/unittest/examples/example_tests.h
@@ -0,0 +1,168 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS Development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+#ifndef LMP_EXAMPLE_TESTS_H
+#define LMP_EXAMPLE_TESTS_H
+
+// Common infrastructure for tests running abbreviated versions of the
+// production-like example inputs that the regression tests leave out
+// (see EXCLUDED_FOLDERS in tools/regression-tests/run_tests.py).  The
+// example inputs define their adjustable run lengths and system sizes
+// as index-style variables, so a test can preset shortened values with
+// preset() before including the unmodified example input with
+// run_input(): index-style variable definitions in the input are
+// skipped when the variable already exists.
+
+#include "../testing/core.h"
+#include "../testing/utils.h"
+
+#include "output.h"
+#include "thermo.h"
+#include "update.h"
+#include "utils.h"
+#include "gmock/gmock.h"
+#include "gtest/gtest.h"
+
+#include <cmath>
+#include <cstdio>
+#include <cstdlib>
+#include <cstring>
+#include <fstream>
+#include <mpi.h>
+#include <string>
+#include <utility>
+#include <vector>
+
+#define STRINGIFY(val) XSTR(val)
+#define XSTR(val) #val
+
+// whether to print verbose output (i.e. not capturing LAMMPS screen output).
+bool verbose = false;
+
+namespace LAMMPS_NS {
+
+class ExampleTest : public LAMMPSTest {
+protected:
+    // report the first style from the list that is not available in the
+    // LAMMPS library, or an empty string when all are present.  used by
+    // the REQUIRE_STYLES macro below, since GTEST_SKIP() must be issued
+    // in the test body itself to skip the whole test
+    std::string missing_style(const std::vector<std::pair<std::string, std::string>> &styles)
+    {
+        for (const auto &[category, name] : styles) {
+            if (!info->has_style(category, name))
+                return fmt::format("{} style {} is not available", category, name);
+        }
+        return "";
+    }
+
+    // preset an index-style variable to override the default in the input
+    void preset(const std::string &name, const std::string &value)
+    {
+        HIDE_OUTPUT([&] {
+            command(fmt::format("variable {} index {}", name, value));
+        });
+    }
+
+    // run one input script file from the examples folder set at compile
+    // time, on a cleared system (index-style variable presets survive the
+    // clear command)
+    void run_input(const std::string &script)
+    {
+        BEGIN_HIDE_OUTPUT();
+        command("clear");
+        command("include \"" STRINGIFY(TEST_EXAMPLES_FOLDER) "/" + script + "\"");
+        END_HIDE_OUTPUT();
+    }
+
+    // copy a file (may be in a subfolder) from the examples folder to the
+    // current working directory, for inputs reading data files or include
+    // files with relative paths
+    void copy_from_examples(const std::string &name)
+    {
+        std::ifstream src(std::string(STRINGIFY(TEST_EXAMPLES_FOLDER) "/") + name,
+                          std::ios::binary);
+        ASSERT_TRUE(src.is_open()) << "cannot read " << name;
+        const auto base = platform::path_basename(name);
+        std::ofstream dst(base, std::ios::binary | std::ios::trunc);
+        ASSERT_TRUE(dst.is_open()) << "cannot write " << base;
+        dst << src.rdbuf();
+    }
+
+    double thermo_value(const std::string &keyword)
+    {
+        double value = 0.0;
+        lmp->output->thermo->evaluate_keyword(keyword, &value);
+        return value;
+    }
+};
+
+#define REQUIRE_STYLES(...)                            \
+    {                                                  \
+        auto missing = missing_style({__VA_ARGS__});   \
+        if (!missing.empty()) GTEST_SKIP() << missing; \
+    }
+
+// last output block of a fix ave/time "mode vector" file (2 words in the
+// per-block header line: timestep and number-of-rows) or of a fix
+// ave/chunk file (3 words: timestep, number-of-chunks, total-count),
+// as rows of columns
+static std::vector<std::vector<double>> last_vector_block(const std::string &filename,
+                                                          std::size_t header_words = 2)
+{
+    std::vector<std::vector<double>> block;
+    std::ifstream data(filename);
+    if (!data.is_open()) return block;
+
+    std::string line;
+    std::size_t nrows = 0;
+    while (std::getline(data, line)) {
+        auto words = utils::split_words(line);
+        if (words.empty() || (words[0][0] == '#')) continue;
+        if (words.size() == header_words) {
+            nrows = std::stoul(words[1]);
+            block.clear();
+        } else {
+            std::vector<double> row;
+            for (const auto &word : words)
+                row.push_back(std::stod(word));
+            block.push_back(row);
+        }
+    }
+    EXPECT_EQ(block.size(), nrows);
+    return block;
+}
+
+} // namespace LAMMPS_NS
+
+// common main() for all example tests
+#define EXAMPLE_TEST_MAIN()                                                    \
+    int main(int argc, char **argv)                                            \
+    {                                                                          \
+        MPI_Init(&argc, &argv);                                                \
+        ::testing::InitGoogleMock(&argc, argv);                                \
+                                                                               \
+        /* handle arguments passed via environment variable */                 \
+        if (const char *var = getenv("TEST_ARGS")) {                           \
+            std::vector<std::string> env = LAMMPS_NS::utils::split_words(var); \
+            for (const auto &arg : env) {                                      \
+                if (arg == "-v") verbose = true;                               \
+            }                                                                  \
+        }                                                                      \
+        if ((argc > 1) && (strcmp(argv[1], "-v") == 0)) verbose = true;        \
+                                                                               \
+        int rv = RUN_ALL_TESTS();                                              \
+        MPI_Finalize();                                                        \
+        return rv;                                                             \
+    }
+
+#endif
diff --git a/unittest/examples/test_examples_diffuse.cpp b/unittest/examples/test_examples_diffuse.cpp
new file mode 100644
index 00000000000..9c3f7b40d4c
--- /dev/null
+++ b/unittest/examples/test_examples_diffuse.cpp
@@ -0,0 +1,70 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS Development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+// Run abbreviated versions of the examples/DIFFUSE inputs, which compute
+// the diffusion coefficient of a 2d LJ liquid from the mean-squared
+// displacement (compute msd) and from integrating the velocity auto-
+// correlation function (compute vacf).  The truncated runs cannot deliver
+// converged values, but a liquid must yield a positive estimate from
+// either method.
+
+#include "example_tests.h"
+
+namespace LAMMPS_NS {
+
+class DiffuseExamplesTest : public ExampleTest {
+protected:
+    void SetUp() override
+    {
+        testbinary = "DiffuseExamplesTest";
+        LAMMPSTest::SetUp();
+        // abbreviate: 200 atoms instead of 3200, short equilibration and
+        // data gathering runs
+        preset("x", "10");
+        preset("y", "10");
+        preset("nequil", "200");
+        preset("nprod", "500");
+    }
+};
+
+TEST_F(DiffuseExamplesTest, msd)
+{
+    run_input("in.msd.2d");
+    ASSERT_EQ(lmp->update->ntimestep, 500);
+
+    // the mean-squared displacement of a liquid grows with time, so both
+    // estimates of the diffusion coefficient must be positive: v_twopoint
+    // is MSD/(4t) at the final step, v_fitslope a fit to MSD vs. time
+    const double msd      = get_variable_value("twopoint");
+    const double fitslope = get_variable_value("fitslope");
+    EXPECT_TRUE(std::isfinite(msd));
+    EXPECT_TRUE(std::isfinite(fitslope));
+    EXPECT_GT(msd, 0.0);
+    EXPECT_GT(fitslope, 0.0);
+}
+
+TEST_F(DiffuseExamplesTest, vacf)
+{
+    run_input("in.vacf.2d");
+    ASSERT_EQ(lmp->update->ntimestep, 500);
+
+    // v_vacf integrates the velocity autocorrelation function; over the
+    // short run the positive short-time correlation dominates
+    const double vacf = get_variable_value("vacf");
+    EXPECT_TRUE(std::isfinite(vacf));
+    EXPECT_GT(vacf, 0.0);
+}
+
+} // namespace LAMMPS_NS
+
+EXAMPLE_TEST_MAIN()
diff --git a/unittest/examples/test_examples_elastic.cpp b/unittest/examples/test_examples_elastic.cpp
new file mode 100644
index 00000000000..f0b92833817
--- /dev/null
+++ b/unittest/examples/test_examples_elastic.cpp
@@ -0,0 +1,74 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS Development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+// Run the examples/ELASTIC workflow, which computes the zero temperature
+// elastic stiffness tensor of Stillinger-Weber silicon from the stress
+// response to finite box deformations.  The example is small enough (192
+// atoms, minimizations capped at 100 iterations) to run unmodified, and
+// its results can be checked against the analytical values for this
+// potential quoted in the input: C11 = 151.4, C12 = 76.4, C44 = 56.4 GPa
+// (E. R. Cowley, 1988).
+
+#include "example_tests.h"
+
+namespace LAMMPS_NS {
+
+class ElasticExamplesTest : public ExampleTest {
+protected:
+    void SetUp() override
+    {
+        testbinary = "ElasticExamplesTest";
+        LAMMPSTest::SetUp();
+    }
+};
+
+TEST_F(ElasticExamplesTest, silicon_sw)
+{
+    REQUIRE_STYLES({"pair", "sw"});
+
+    // in.elastic pulls in init.mod, potential.mod, and displace.mod with
+    // relative paths and reads Si.sw from the same folder
+    copy_from_examples("in.elastic");
+    copy_from_examples("init.mod");
+    copy_from_examples("potential.mod");
+    copy_from_examples("displace.mod");
+    copy_from_examples("Si.sw");
+
+    BEGIN_HIDE_OUTPUT();
+    command("include in.elastic");
+    END_HIDE_OUTPUT();
+
+    // cubic averages against the analytical values
+    EXPECT_NEAR(get_variable_value("C11cubic"), 151.4, 1.5);
+    EXPECT_NEAR(get_variable_value("C12cubic"), 76.4, 1.5);
+    EXPECT_NEAR(get_variable_value("C44cubic"), 56.4, 1.5);
+    EXPECT_NEAR(get_variable_value("bulkmodulus"), 101.4, 1.5);
+    EXPECT_NEAR(get_variable_value("poissonratio"), 0.335, 0.01);
+
+    // cubic symmetry: no coupling of shear and axial deformations
+    EXPECT_NEAR(get_variable_value("C14all"), 0.0, 0.5);
+    EXPECT_NEAR(get_variable_value("C25all"), 0.0, 0.5);
+    EXPECT_NEAR(get_variable_value("C36all"), 0.0, 0.5);
+    EXPECT_NEAR(get_variable_value("C45all"), 0.0, 0.5);
+
+    delete_file("restart.equil");
+    delete_file("in.elastic");
+    delete_file("init.mod");
+    delete_file("potential.mod");
+    delete_file("displace.mod");
+    delete_file("Si.sw");
+}
+
+} // namespace LAMMPS_NS
+
+EXAMPLE_TEST_MAIN()
diff --git a/unittest/examples/test_examples_elastic_t.cpp b/unittest/examples/test_examples_elastic_t.cpp
new file mode 100644
index 00000000000..34ffe05b1d2
--- /dev/null
+++ b/unittest/examples/test_examples_elastic_t.cpp
@@ -0,0 +1,144 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS Development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+// Run abbreviated versions of the examples/ELASTIC_T workflows, which
+// compute the elastic stiffness tensor at finite temperature: DEFORMATION
+// measures the change of the average stress tensor under finite box
+// deformations, BORN_MATRIX averages the Born matrix and the stress
+// fluctuations of a single trajectory (compute born/matrix, analytically
+// or via numerical differentiation).  The truncated sampling cannot give
+// converged elastic constants, so the checks are limited to the workflows
+// completing with plausible values.
+
+#include "example_tests.h"
+
+namespace LAMMPS_NS {
+
+class ElasticTExamplesTest : public ExampleTest {
+protected:
+    void SetUp() override
+    {
+        testbinary = "ElasticTExamplesTest";
+        LAMMPSTest::SetUp();
+    }
+};
+
+TEST_F(ElasticTExamplesTest, deformation_silicon)
+{
+    REQUIRE_STYLES({"pair", "sw"});
+
+    copy_from_examples("DEFORMATION/Silicon/in.elastic");
+    copy_from_examples("DEFORMATION/Silicon/init.mod");
+    copy_from_examples("DEFORMATION/Silicon/potential.mod");
+    copy_from_examples("DEFORMATION/Silicon/displace.mod");
+    copy_from_examples("DEFORMATION/Silicon/Si.sw");
+
+    // abbreviate: 10 stress samples per average instead of 100, which
+    // shortens all run segments accordingly (they are multiples of the
+    // averaging window)
+    preset("nevery", "2");
+    preset("nrepeat", "5");
+
+    BEGIN_HIDE_OUTPUT();
+    command("include in.elastic");
+    END_HIDE_OUTPUT();
+
+    // at 2000 K with this little sampling only the sign and magnitude of
+    // the diagonal averages are robust
+    const double c11  = get_variable_value("C11cubic");
+    const double c44  = get_variable_value("C44cubic");
+    const double bulk = get_variable_value("bulkmodulus");
+    EXPECT_TRUE(std::isfinite(c11));
+    EXPECT_TRUE(std::isfinite(c44));
+    EXPECT_TRUE(std::isfinite(bulk));
+    EXPECT_GT(c11, 0.0);
+    EXPECT_LT(c11, 500.0);
+    EXPECT_GT(bulk, 0.0);
+
+    delete_file("restart.equil");
+    delete_file("in.elastic");
+    delete_file("init.mod");
+    delete_file("potential.mod");
+    delete_file("displace.mod");
+    delete_file("Si.sw");
+}
+
+TEST_F(ElasticTExamplesTest, born_matrix_argon)
+{
+    REQUIRE_STYLES({"compute", "born/matrix"});
+
+    // abbreviate equilibration and sampling
+    preset("nequil", "200");
+    preset("nsteps", "300");
+    preset("nthermo", "100");
+
+    // the analytical and the numerical differentiation Born matrix run the
+    // same trajectory (identical dynamics and seeds), so their elastic
+    // constants must agree to within the numerical differentiation error
+    run_input("BORN_MATRIX/Argon/Analytical/in.ljcov");
+    const double c11_ana = get_variable_value("aC11");
+    const double c12_ana = get_variable_value("aC12");
+    const double c44_ana = get_variable_value("aC44");
+    EXPECT_TRUE(std::isfinite(c11_ana));
+    EXPECT_TRUE(std::isfinite(c12_ana));
+    EXPECT_TRUE(std::isfinite(c44_ana));
+
+    run_input("BORN_MATRIX/Argon/Numdiff/in.ljcov");
+    const double c11_num = get_variable_value("aC11");
+    const double c12_num = get_variable_value("aC12");
+    const double c44_num = get_variable_value("aC44");
+
+    EXPECT_NEAR(c11_ana, c11_num, 0.01 * std::fabs(c11_ana) + 0.1);
+    EXPECT_NEAR(c12_ana, c12_num, 0.01 * std::fabs(c12_ana) + 0.1);
+    EXPECT_NEAR(c44_ana, c44_num, 0.01 * std::fabs(c44_ana) + 0.1);
+
+    delete_file("born.out");
+    delete_file("vir.out");
+}
+
+TEST_F(ElasticTExamplesTest, born_matrix_silicon)
+{
+    REQUIRE_STYLES({"pair", "sw"}, {"compute", "born/matrix"});
+
+    copy_from_examples("BORN_MATRIX/Silicon/in.elastic");
+    copy_from_examples("BORN_MATRIX/Silicon/init.in");
+    copy_from_examples("BORN_MATRIX/Silicon/potential.in");
+    copy_from_examples("BORN_MATRIX/Silicon/output.in");
+    copy_from_examples("BORN_MATRIX/Silicon/final_output.in");
+    copy_from_examples("BORN_MATRIX/Silicon/Si.sw");
+
+    // abbreviate: the averaging window drives all run lengths
+    preset("nthermo", "50");
+    preset("neveryborn", "10");
+    preset("logsuffix", "test");
+
+    BEGIN_HIDE_OUTPUT();
+    command("include in.elastic");
+    END_HIDE_OUTPUT();
+
+    EXPECT_TRUE(std::isfinite(get_variable_value("C11cubic")));
+    EXPECT_TRUE(std::isfinite(get_variable_value("C12cubic")));
+    EXPECT_TRUE(std::isfinite(get_variable_value("C44cubic")));
+
+    delete_file("log.elastic.test");
+    delete_file("in.elastic");
+    delete_file("init.in");
+    delete_file("potential.in");
+    delete_file("output.in");
+    delete_file("final_output.in");
+    delete_file("Si.sw");
+}
+
+} // namespace LAMMPS_NS
+
+EXAMPLE_TEST_MAIN()
diff --git a/unittest/examples/test_examples_heat.cpp b/unittest/examples/test_examples_heat.cpp
new file mode 100644
index 00000000000..fbdf6176ea6
--- /dev/null
+++ b/unittest/examples/test_examples_heat.cpp
@@ -0,0 +1,107 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS Development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+// Run abbreviated versions of the examples/HEAT inputs, which establish a
+// thermal gradient in an LJ fluid or SPC/E water with the HEX or eHEX
+// heat exchange algorithm of fix ehex (Wirnsberger, Frenkel, Dellago,
+// JCP 143, 124104 (2015)).  The truncated runs only exercise the workflow:
+// the checks are that the run completes with finite total energy and that
+// the temperature profile is written with plausible values.
+
+#include "example_tests.h"
+
+namespace LAMMPS_NS {
+
+class HeatExamplesTest : public ExampleTest {
+protected:
+    void check_profile(const std::string &filename)
+    {
+        // temperature profile from fix ave/chunk: 60 bins with positive,
+        // finite temperatures in the fourth column
+        ASSERT_FILE_EXISTS(filename);
+        auto profile = last_vector_block(filename, 3);
+        ASSERT_EQ(profile.size(), 60);
+        for (const auto &row : profile) {
+            ASSERT_EQ(row.size(), 4);
+            EXPECT_TRUE(std::isfinite(row[3]));
+            EXPECT_GE(row[3], 0.0);
+        }
+    }
+
+    void run_lj(const std::string &variant)
+    {
+        REQUIRE_STYLES({"pair", "lj/sf"}, {"fix", "ehex"});
+        copy_from_examples("data.lj");
+        // abbreviate: ~1100 steps of production instead of ~714000
+        preset("tprod", "7.7");
+        run_input("in.lj." + variant);
+
+        EXPECT_GT(lmp->update->ntimestep, 1000);
+        EXPECT_TRUE(std::isfinite(thermo_value("etotal")));
+        check_profile("out.Tlj_" + variant);
+
+        delete_file("data.lj");
+        delete_file("log.lj_" + variant);
+        delete_file("out.Tlj_" + variant);
+        delete_file("out.Elj_" + variant);
+    }
+
+    void run_spce(const std::string &variant)
+    {
+        REQUIRE_STYLES({"kspace", "ewald"}, {"bond", "harmonic"}, {"fix", "rattle"},
+                       {"fix", "ehex"});
+        copy_from_examples("data.spce");
+        // abbreviate: 100 steps of production instead of ~333000
+        preset("tprod", "300");
+        run_input("in.spce." + variant);
+
+        EXPECT_EQ(lmp->update->ntimestep, 100);
+        EXPECT_TRUE(std::isfinite(thermo_value("etotal")));
+        check_profile("out.Tspce_" + variant);
+
+        delete_file("data.spce");
+        delete_file("log.spce_" + variant);
+        delete_file("out.Tspce_" + variant);
+        delete_file("out.Espce_" + variant);
+    }
+
+    void SetUp() override
+    {
+        testbinary = "HeatExamplesTest";
+        LAMMPSTest::SetUp();
+    }
+};
+
+TEST_F(HeatExamplesTest, lj_hex)
+{
+    run_lj("hex");
+}
+
+TEST_F(HeatExamplesTest, lj_ehex)
+{
+    run_lj("ehex");
+}
+
+TEST_F(HeatExamplesTest, spce_hex)
+{
+    run_spce("hex");
+}
+
+TEST_F(HeatExamplesTest, spce_ehex)
+{
+    run_spce("ehex");
+}
+
+} // namespace LAMMPS_NS
+
+EXAMPLE_TEST_MAIN()
diff --git a/unittest/examples/test_examples_kappa.cpp b/unittest/examples/test_examples_kappa.cpp
new file mode 100644
index 00000000000..409a223f3a1
--- /dev/null
+++ b/unittest/examples/test_examples_kappa.cpp
@@ -0,0 +1,118 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS Development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+// Run abbreviated versions of the examples/KAPPA inputs, which compute the
+// thermal conductivity of an LJ liquid with 5 different methods.  The
+// truncated runs cannot give converged values, but for the thermal
+// gradient methods the estimate must come out positive because the sign
+// of the numerator (exchanged energy) and denominator (temperature
+// difference) is fixed by construction; for the Green-Kubo method only
+// finiteness can be required.
+
+#include "example_tests.h"
+
+namespace LAMMPS_NS {
+
+class KappaExamplesTest : public ExampleTest {
+protected:
+    void SetUp() override
+    {
+        testbinary = "KappaExamplesTest";
+        LAMMPSTest::SetUp();
+        // abbreviate: 720 instead of 8000 atoms.  the z extent stays at 20
+        // lattice cells since the heated/cooled regions and the reported
+        // bin indices are tied to it.  the run lengths are preset per test,
+        // they must stay commensurate with the Nfreq = 1000 averaging
+        // windows of the inputs
+        preset("x", "3");
+        preset("y", "3");
+    }
+
+    void check_kappa(const std::string &profile, bool positive = true)
+    {
+        const double kappa = get_variable_value("kappa");
+        EXPECT_TRUE(std::isfinite(kappa));
+        if (positive) EXPECT_GT(kappa, 0.0);
+
+        if (!profile.empty()) {
+            // temperature profile with 20 bins from fix ave/chunk
+            ASSERT_FILE_EXISTS(profile);
+            auto block = last_vector_block(profile, 3);
+            ASSERT_EQ(block.size(), 20);
+            for (const auto &row : block) {
+                ASSERT_EQ(row.size(), 4);
+                EXPECT_TRUE(std::isfinite(row[3]));
+                EXPECT_GE(row[3], 0.0);
+            }
+            delete_file(profile);
+        }
+    }
+};
+
+TEST_F(KappaExamplesTest, muller_plathe)
+{
+    // the thermo output of the second equilibration already reports the
+    // temperature profile difference, so the equilibration segments must
+    // end on the Nfreq = 1000 averaging grid
+    preset("nequil", "1000");
+    preset("nsteady", "1000");
+    preset("nprod", "2000");
+    run_input("in.mp");
+    check_kappa("profile.mp");
+}
+
+TEST_F(KappaExamplesTest, fix_heat)
+{
+    preset("nequil", "500");
+    preset("nsteady", "500");
+    preset("nprod", "2000");
+    run_input("in.heat");
+    check_kappa("profile.heat");
+}
+
+TEST_F(KappaExamplesTest, fix_ehex)
+{
+    REQUIRE_STYLES({"fix", "ehex"});
+    preset("nequil", "500");
+    preset("nsteady", "500");
+    preset("nprod", "2000");
+    run_input("in.ehex");
+    check_kappa("profile.ehex");
+}
+
+TEST_F(KappaExamplesTest, langevin)
+{
+    preset("nequil", "500");
+    preset("nsteady", "500");
+    preset("nprod", "2000");
+    run_input("in.langevin");
+    check_kappa("profile.langevin");
+}
+
+TEST_F(KappaExamplesTest, green_kubo_heatflux)
+{
+    // different structure: no thermal gradient, correlation windows instead
+    preset("p", "20");
+    preset("s", "5");
+    preset("nequil", "200");
+    preset("nprod", "1000");
+    run_input("in.heatflux");
+    // the Green-Kubo integral fluctuates in sign for short sampling
+    check_kappa("", false);
+    ASSERT_FILE_EXISTS("profile.heatflux");
+    delete_file("profile.heatflux");
+}
+
+} // namespace LAMMPS_NS
+
+EXAMPLE_TEST_MAIN()
diff --git a/unittest/examples/test_examples_mc_loop.cpp b/unittest/examples/test_examples_mc_loop.cpp
new file mode 100644
index 00000000000..7e983696c2e
--- /dev/null
+++ b/unittest/examples/test_examples_mc_loop.cpp
@@ -0,0 +1,58 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS Development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+// Run an abbreviated version of the examples/MC-LOOP input, which uses
+// LAMMPS as the energy evaluation engine of a Metropolis Monte Carlo
+// relaxation loop implemented with input script commands (label/jump,
+// variables, run 1 pre no post no).  The loop count is reduced from 3000
+// to 30 moves; a loop-style variable definition in the input is skipped
+// when the preset variable of the same name already exists.
+
+#include "example_tests.h"
+
+namespace LAMMPS_NS {
+
+class MCLoopExamplesTest : public ExampleTest {
+protected:
+    void SetUp() override
+    {
+        testbinary = "MCLoopExamplesTest";
+        LAMMPSTest::SetUp();
+        HIDE_OUTPUT([&] {
+            command("variable iter loop 30");
+        });
+    }
+};
+
+TEST_F(MCLoopExamplesTest, metropolis_relaxation)
+{
+    run_input("in.mc");
+
+    const double emin    = get_variable_value("emin");
+    const double estart  = get_variable_value("estart");
+    const double efinal  = get_variable_value("e");
+    const double naccept = get_variable_value("naccept");
+
+    // the perturbed lattice starts well above the perfect lattice energy
+    EXPECT_GT(estart, emin);
+    // relaxation must not go below the perfect lattice minimum and moves
+    // are only accepted downhill or with a tiny Boltzmann factor uphill
+    EXPECT_GE(efinal, emin - 1.0e-10 * std::fabs(emin));
+    EXPECT_LE(efinal, estart + 1.0e-10 * std::fabs(estart));
+    EXPECT_GE(naccept, 0.0);
+    EXPECT_LE(naccept, 30.0);
+}
+
+} // namespace LAMMPS_NS
+
+EXAMPLE_TEST_MAIN()
diff --git a/unittest/commands/test_rerun_examples.cpp b/unittest/examples/test_examples_rerun.cpp
similarity index 56%
rename from unittest/commands/test_rerun_examples.cpp
rename to unittest/examples/test_examples_rerun.cpp
index 01efd009d83..03c12dbf632 100644
--- a/unittest/commands/test_rerun_examples.cpp
+++ b/unittest/examples/test_examples_rerun.cpp
@@ -12,91 +12,29 @@
 ------------------------------------------------------------------------- */
 
 // Run the input scripts of the examples/rerun folder in the order the README
-// there prescribes and check the claims it makes.  The regression tests skip
-// the three dependent inputs (in.rerun, in.read_dump, in.rdf.rerun): they
-// read the lj.dump file that only a full run of in.first or in.rdf.first
-// writes, and since both writers use the same file name, running the folder
-// with independent workers makes the results depend on scheduling.
-
-#include "../testing/core.h"
-#include "../testing/utils.h"
-
-#include "output.h"
-#include "thermo.h"
-#include "update.h"
-#include "utils.h"
-#include "gmock/gmock.h"
-#include "gtest/gtest.h"
-
-#include <cmath>
-#include <cstdlib>
-#include <cstring>
-#include <fstream>
-#include <mpi.h>
-#include <string>
-#include <vector>
-
-// whether to print verbose output (i.e. not capturing LAMMPS screen output).
-bool verbose = false;
+// there prescribes and check the claims it makes.  The box length is reduced
+// from 20 to 6 lattice cells (864 instead of 32000 atoms): the workflow only
+// needs to be seen at work, not converged.
 
-namespace LAMMPS_NS {
+#include "example_tests.h"
 
-#define STRINGIFY(val) XSTR(val)
-#define XSTR(val) #val
+namespace LAMMPS_NS {
 
-class RerunExamplesTest : public LAMMPSTest {
+class RerunExamplesTest : public ExampleTest {
 protected:
     void SetUp() override
     {
         testbinary = "RerunExamplesTest";
         LAMMPSTest::SetUp();
-    }
-
-    void run_input(const std::string &script)
-    {
-        BEGIN_HIDE_OUTPUT();
-        command("clear");
-        command("include \"" STRINGIFY(TEST_EXAMPLES_FOLDER) "/" + script + "\"");
-        END_HIDE_OUTPUT();
-    }
-
-    double thermo_value(const std::string &keyword)
-    {
-        double value = 0.0;
-        lmp->output->thermo->evaluate_keyword(keyword, &value);
-        return value;
+        // abbreviate: 6^3 fcc cells instead of 20^3.  the box must still be
+        // at least twice the 5 sigma g(r) cutoff of in.rdf.rerun across
+        preset("len", "6");
     }
 };
 
-// last output block of a fix ave/time "mode vector" file, as rows of columns
-static std::vector<std::vector<double>> last_vector_block(const std::string &filename)
-{
-    std::vector<std::vector<double>> block;
-    std::ifstream data(filename);
-    if (!data.is_open()) return block;
-
-    std::string line;
-    std::size_t nrows = 0;
-    while (std::getline(data, line)) {
-        auto words = utils::split_words(line);
-        if (words.empty() || (words[0][0] == '#')) continue;
-        if (words.size() == 2) { // "timestep number-of-rows" starts a block
-            nrows = std::stoul(words[1]);
-            block.clear();
-        } else {
-            std::vector<double> row;
-            for (const auto &word : words)
-                row.push_back(std::stod(word));
-            block.push_back(row);
-        }
-    }
-    EXPECT_EQ(block.size(), nrows);
-    return block;
-}
-
 TEST_F(RerunExamplesTest, first_rerun_read_dump)
 {
-    // writes the snapshots 0 to 1000 of a 32000 atom LJ melt to lj.dump
+    // writes the snapshots 0 to 1000 of an LJ melt to lj.dump
     run_input("in.first");
     ASSERT_FILE_EXISTS("lj.dump");
     ASSERT_EQ(lmp->update->ntimestep, 1000);
@@ -173,24 +111,4 @@ TEST_F(RerunExamplesTest, rdf_first_rerun)
 
 } // namespace LAMMPS_NS
 
-int main(int argc, char **argv)
-{
-    MPI_Init(&argc, &argv);
-    ::testing::InitGoogleMock(&argc, argv);
-
-    // handle arguments passed via environment variable
-    if (const char *var = getenv("TEST_ARGS")) {
-        std::vector<std::string> env = LAMMPS_NS::utils::split_words(var);
-        for (auto arg : env) {
-            if (arg == "-v") {
-                verbose = true;
-            }
-        }
-    }
-
-    if ((argc > 1) && (strcmp(argv[1], "-v") == 0)) verbose = true;
-
-    int rv = RUN_ALL_TESTS();
-    MPI_Finalize();
-    return rv;
-}
+EXAMPLE_TEST_MAIN()
diff --git a/unittest/examples/test_examples_viscosity.cpp b/unittest/examples/test_examples_viscosity.cpp
new file mode 100644
index 00000000000..0d23d1f1178
--- /dev/null
+++ b/unittest/examples/test_examples_viscosity.cpp
@@ -0,0 +1,149 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS Development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+// Run abbreviated versions of the examples/VISCOSITY inputs, which compute
+// the shear viscosity of an LJ liquid (or SPC/E water for the cosine
+// acceleration method) with different methods.  The truncated runs cannot
+// give converged values: where the estimate is positive by construction
+// (Muller-Plathe momentum flux, NEMD shear response, Einstein sum of
+// squares, driven cosine profile) the checks require that, otherwise only
+// finiteness.
+
+#include "example_tests.h"
+
+namespace LAMMPS_NS {
+
+class ViscosityExamplesTest : public ExampleTest {
+protected:
+    void SetUp() override
+    {
+        testbinary = "ViscosityExamplesTest";
+        LAMMPSTest::SetUp();
+        // abbreviate: 200 atoms instead of 800 for the 2d LJ inputs
+        preset("x", "10");
+        preset("y", "10");
+    }
+};
+
+TEST_F(ViscosityExamplesTest, muller_plathe)
+{
+    REQUIRE_STYLES({"fix", "viscosity"});
+    preset("nequil", "1000");
+    preset("nsteady", "1000");
+    preset("nprod", "2000");
+    run_input("in.mp.2d");
+
+    // the momentum flux imposed by fix viscosity and the resulting
+    // velocity profile difference have opposite signs by construction
+    const double visc = get_variable_value("visc");
+    EXPECT_TRUE(std::isfinite(visc));
+    EXPECT_GT(visc, 0.0);
+
+    auto profile = last_vector_block("profile.mp.2d", 3);
+    ASSERT_EQ(profile.size(), 20);
+    delete_file("profile.mp.2d");
+}
+
+TEST_F(ViscosityExamplesTest, nemd_sllod)
+{
+    preset("nequil", "1000");
+    preset("nsteady", "5000");
+    preset("nprod", "1000");
+    preset("crepeat", "50");
+    preset("cfreq", "1000");
+    run_input("in.nemd.2d");
+
+    // under imposed shear the average of -pxy/srate must be positive
+    BEGIN_HIDE_OUTPUT();
+    command("variable vave_check equal f_vave");
+    END_HIDE_OUTPUT();
+    const double vave = get_variable_value("vave_check");
+    EXPECT_TRUE(std::isfinite(vave));
+    EXPECT_GT(vave, 0.0);
+
+    auto profile = last_vector_block("profile.nemd.2d", 3);
+    ASSERT_EQ(profile.size(), 20);
+    delete_file("profile.nemd.2d");
+}
+
+TEST_F(ViscosityExamplesTest, einstein)
+{
+    preset("p", "40");
+    preset("s", "5");
+    preset("nequil", "1000");
+    preset("nprod", "1000");
+    run_input("in.einstein.2d");
+
+    // sums of squared stress displacements scaled by a positive factor
+    const double eta = get_variable_value("eta");
+    EXPECT_TRUE(std::isfinite(eta));
+    EXPECT_GT(eta, 0.0);
+    delete_file("profile.einstein.2d");
+}
+
+TEST_F(ViscosityExamplesTest, green_kubo)
+{
+    preset("p", "40");
+    preset("s", "5");
+    preset("nequil", "1000");
+    preset("nprod", "1000");
+    run_input("in.gk.2d");
+
+    // the Green-Kubo integral fluctuates in sign for short sampling
+    const double eta = get_variable_value("eta");
+    EXPECT_TRUE(std::isfinite(eta));
+    ASSERT_FILE_EXISTS("profile.gk.2d");
+    delete_file("profile.gk.2d");
+}
+
+TEST_F(ViscosityExamplesTest, shearing_wall)
+{
+    preset("nequil", "2000");
+    preset("nprod", "1000");
+    preset("wrepeat", "50");
+    preset("wfreq", "1000");
+    run_input("in.wall.2d");
+
+    // the wall driven shear develops slowly, so the short time running
+    // average can still have either sign
+    BEGIN_HIDE_OUTPUT();
+    command("variable vave_check equal f_vave");
+    END_HIDE_OUTPUT();
+    EXPECT_TRUE(std::isfinite(get_variable_value("vave_check")));
+
+    auto profile = last_vector_block("profile.wall.2d", 3);
+    ASSERT_EQ(profile.size(), 20);
+    delete_file("profile.wall.2d");
+}
+
+TEST_F(ViscosityExamplesTest, cosine_acceleration)
+{
+    REQUIRE_STYLES({"fix", "accelerate/cos"}, {"compute", "viscosity/cos"}, {"fix", "shake"},
+                   {"kspace", "pppm"}, {"bond", "harmonic"});
+    copy_from_examples("data.cos.1000SPCE");
+    preset("nprod", "250");
+    run_input("in.cos.1000SPCE");
+
+    // the cosine acceleration drives a velocity profile with positive
+    // amplitude, so the reciprocal viscosity estimate must be positive
+    const double invvis = get_variable_value("invVis");
+    EXPECT_TRUE(std::isfinite(invvis));
+    EXPECT_GT(invvis, 0.0);
+
+    delete_file("data.cos.1000SPCE");
+    delete_file("dump.lammpstrj");
+}
+
+} // namespace LAMMPS_NS
+
+EXAMPLE_TEST_MAIN()
diff --git a/unittest/force-styles/tests/fix-timestep-baoab.yaml b/unittest/force-styles/tests/fix-timestep-baoab.yaml
index 9c5214ac07d..a98d9985d01 100644
--- a/unittest/force-styles/tests/fix-timestep-baoab.yaml
+++ b/unittest/force-styles/tests/fix-timestep-baoab.yaml
@@ -3,7 +3,7 @@ lammps_version: 4 Jul 2026
 tags: no_respa no_restart
 date_generated: Fri Jul 10 18:23:09 2026
 epsilon: 1e-13
-skip_tests:
+skip_tests: kokkos_gpu kokkos_omp kokkos_serial
 prerequisites: |
   atom full
   fix baoab
diff --git a/unittest/force-styles/tests/fix-timestep-brownian_point.yaml b/unittest/force-styles/tests/fix-timestep-brownian_point.yaml
index cb11f938453..4a80120b545 100644
--- a/unittest/force-styles/tests/fix-timestep-brownian_point.yaml
+++ b/unittest/force-styles/tests/fix-timestep-brownian_point.yaml
@@ -3,7 +3,7 @@ lammps_version: 4 Jul 2026
 tags: no_respa
 date_generated: Fri Jul 10 18:20:04 2026
 epsilon: 5e-14
-skip_tests:
+skip_tests: kokkos_gpu kokkos_omp kokkos_serial
 prerequisites: |
   atom sphere
   fix brownian
diff --git a/unittest/force-styles/tests/fix-timestep-heat_region.yaml b/unittest/force-styles/tests/fix-timestep-heat_region.yaml
index d8b186863f4..5cc5e72697f 100644
--- a/unittest/force-styles/tests/fix-timestep-heat_region.yaml
+++ b/unittest/force-styles/tests/fix-timestep-heat_region.yaml
@@ -2,7 +2,6 @@
 lammps_version: 17 Feb 2022
 date_generated: Fri Mar 18 22:17:58 2022
 epsilon: 2e-13
-skip_tests:
 prerequisites: ! |
   atom full
   fix heat
diff --git a/unittest/force-styles/tests/fix-timestep-langevin.yaml b/unittest/force-styles/tests/fix-timestep-langevin.yaml
index 1bee6cac773..6c21195931b 100644
--- a/unittest/force-styles/tests/fix-timestep-langevin.yaml
+++ b/unittest/force-styles/tests/fix-timestep-langevin.yaml
@@ -3,7 +3,7 @@ lammps_version: 4 Jul 2026
 tags: no_respa no_restart
 date_generated: Fri Jul 10 18:22:56 2026
 epsilon: 5e-14
-skip_tests: kokkos_gpu kokkos_omp kokkos_serial omp
+skip_tests: kokkos_gpu kokkos_omp kokkos_serial
 prerequisites: |
   atom full
   fix langevin
diff --git a/unittest/force-styles/tests/fix-timestep-langevin_tally.yaml b/unittest/force-styles/tests/fix-timestep-langevin_tally.yaml
index 4aa0ad3a19a..2642b947e3f 100644
--- a/unittest/force-styles/tests/fix-timestep-langevin_tally.yaml
+++ b/unittest/force-styles/tests/fix-timestep-langevin_tally.yaml
@@ -3,7 +3,7 @@ lammps_version: 4 Jul 2026
 tags: no_respa no_restart
 date_generated: Fri Jul 10 18:22:58 2026
 epsilon: 5e-14
-skip_tests: kokkos_gpu kokkos_omp kokkos_serial omp
+skip_tests: kokkos_gpu kokkos_omp kokkos_serial
 prerequisites: |
   atom full
   fix langevin
diff --git a/unittest/force-styles/tests/fix-timestep-npt_isoch.yaml b/unittest/force-styles/tests/fix-timestep-npt_isoch.yaml
index 9e87a193fdb..d77b145bb21 100644
--- a/unittest/force-styles/tests/fix-timestep-npt_isoch.yaml
+++ b/unittest/force-styles/tests/fix-timestep-npt_isoch.yaml
@@ -2,7 +2,7 @@
 lammps_version: 11 Feb 2026
 date_generated: Thu Mar  5 08:39:25 2026
 epsilon: 5e-12
-skip_tests: kokkos_omp kokkos_serial kokkos_gpu omp
+skip_tests: kokkos_omp kokkos_serial kokkos_gpu
 
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/fix-timestep-nve_sphere_dipole_ljlong.yaml b/unittest/force-styles/tests/fix-timestep-nve_sphere_dipole_ljlong.yaml
new file mode 100644
index 00000000000..b97e55ad98c
--- /dev/null
+++ b/unittest/force-styles/tests/fix-timestep-nve_sphere_dipole_ljlong.yaml
@@ -0,0 +1,115 @@
+---
+lammps_version: 4 Jul 2026
+date_generated: Sun Aug 30 18:20:35 2026
+epsilon: 1e-12
+skip_tests:
+prerequisites: |
+  atom full
+  atom dipole
+  atom sphere
+  fix nve/sphere
+  pair lj/long/dipole/long
+  kspace ewald/disp/dipole
+pre_commands: ""
+post_commands: |
+  pair_style lj/long/dipole/long cut long 8.0 5.5
+  pair_coeff * * 0.02 3.0
+  pair_modify table 0
+  kspace_style ewald/disp/dipole 1.0e-6
+  kspace_modify gewald 0.3
+  kspace_modify compute no
+  fix test solute nve/sphere update dipole
+input_file: in.dipole
+input_coeffs: coeffs.fourmol
+natoms: 29
+run_pos: |2
+    1 -2.9102481928465895e-01  2.4648296342767941e+00 -1.5622976132306104e-01
+    2  8.7951867011685447e-01  3.4272040948289604e+00 -1.5188882383335860e+00
+    3 -6.7722960713571445e-01  1.2471500960960806e+00 -6.3456500665648852e-01
+    4 -2.0259463658286689e+00  1.6129297622914347e+00 -1.5760607435062997e+00
+    5 -1.0243932053548335e+00  7.4082917307746654e-01  1.0134042713304086e+00
+    6  2.8772772594960200e-01  2.3740736133509202e-01 -1.2706942167808497e+00
+    7  3.4029023539942865e-01 -1.1989033492342250e-02 -2.4717895421243337e+00
+    8  1.1599870304283602e+00 -4.9159818359966007e-01 -6.9802521600209255e-01
+    9  1.6252750290062954e+00  5.5346852172423258e-03  1.3505994163003006e+00
+   10  2.0271945909118680e+00 -1.4205252389093015e+00 -9.5066005616754201e-01
+   11  1.6623197800437777e+00 -2.3055731853654469e+00 -2.3946917122625639e+00
+   12  2.9955944191004922e+00 -5.0291875079420900e-01 -1.6096838448386446e+00
+   13  4.5396009026503714e+00 -1.0891348101242611e+00 -1.6487329854012298e+00
+   14  2.4112467959873376e+00 -3.7855638361489491e-01 -3.1705920824660048e+00
+   15  2.9548939382808710e+00  1.0642573808856275e+00 -1.0454110853054486e+00
+   16  2.6562583879311616e+00 -2.4002171435098902e+00  2.4844592948383818e-02
+   17  2.2304590728495310e+00 -2.1002889848876340e+00  1.1557466853244636e+00
+   18  2.1384791188033843e+00  3.0177261773770208e+00 -3.5160827596876225e+00
+   19  1.5349125211132961e+00  2.6315969880333707e+00 -4.2472859440220647e+00
+   20  2.7641167828863153e+00  3.6833419064000221e+00 -3.9380850623312638e+00
+   21  4.9064454390208301e+00 -4.0751205255383196e+00 -3.6215576073601046e+00
+   22  4.3687453488627543e+00 -4.2054270536772504e+00 -4.4651491269372565e+00
+   23  5.7374928154769504e+00 -3.5763355905184966e+00 -3.8820297194230728e+00
+   24  2.0684115301174013e+00  3.1518221747664397e+00  3.1554242678474576e+00
+   25  1.2998381073113014e+00  3.2755513587518097e+00  2.5092990173114837e+00
+   26  2.5807438597688113e+00  4.0120175892854135e+00  3.2133398379059099e+00
+   27 -1.9613581876744359e+00 -4.3556300596085160e+00  2.1101467673534788e+00
+   28 -2.7406520384725965e+00 -4.0207251278130975e+00  1.5828689861678511e+00
+   29 -1.3108232656499081e+00 -3.5992986322410760e+00  2.2680459788743503e+00
+run_vel: |2
+    1 -5.4295818936377273e-03 -3.1506694175646331e-03  8.4592675137371235e-03
+    2  2.9887720125464490e-01  2.4635818092333220e-01 -3.4293486703586545e-01
+    3  9.6651367006511859e-03  4.2232921649000966e-04 -7.0516940801543179e-03
+    4 -2.6493993959046863e-01  7.1607970270111204e-02 -1.9278894588212500e-01
+    5 -7.5430059452051265e-02 -1.1508366444834020e-01  3.4981030010176112e-01
+    6 -6.1093524877252510e-03  8.8476451697240173e-03  1.2070361898736800e-02
+    7  1.8729125174167711e-04 -2.0308637862000720e-03 -7.3996889706703754e-03
+    8 -1.7107784308626167e-03 -3.9965804579699697e-03 -9.0969184691827663e-03
+    9  1.2481934101722940e-01  1.3229595654201284e-01  5.4828056469040054e-01
+   10  6.3519184734335682e-03  2.4352632047574280e-03  8.9693559468152877e-03
+   11 -7.7305402604261192e-02 -1.8551806769828008e-01 -2.9416224530713808e-01
+   12 -4.3948923090955444e-03 -7.7307486926016080e-03  5.4255420231237271e-03
+   13  2.9543374293573366e-01 -1.1366676291201142e-01 -5.8754307666926339e-03
+   14 -1.1261711568783878e-01  1.7404011585367769e-02 -3.0379058458263081e-01
+   15 -1.1062151675888027e-02  2.9899464085304189e-01  1.1989413726779848e-01
+   16  4.4638794692888695e-03 -3.9271291122103180e-03 -9.1955788368500782e-03
+   17 -1.1335926594571088e-03  1.6051604984806370e-03  5.5687195927760988e-03
+   18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04
+   19 -6.9919768291957119e-04 -3.6060777270430031e-03  4.2833405289822791e-03
+   20  4.7777805013736515e-03  5.1003745845520452e-03  1.8002873923729241e-03
+   21 -9.5568188553430398e-04  1.6594630943762931e-04 -1.8199788009966615e-04
+   22 -3.3137518957653462e-03 -2.8683968287936054e-03  3.6384389958326871e-03
+   23  2.4209481134686401e-04 -4.5457709985051130e-03  2.7663581642115042e-03
+   24  2.5447450568861086e-04  4.8412447786110117e-04 -4.8021914527341357e-04
+   25  4.3722771097312743e-03 -4.5184411669545515e-03  2.5200952006556795e-03
+   26 -1.9250110555001179e-03 -3.0342169883610837e-03  3.5062814567984532e-03
+   27 -2.6510179146429716e-04  3.6306203629019116e-04 -5.6235585400647747e-04
+   28 -2.3068708109787484e-04 -8.5663070212203200e-04  2.1302563179109169e-03
+   29 -2.5054744388303732e-03 -1.6773997805290820e-04  2.8436699761004796e-03
+run_torque: |2
+    1  4.2548915212388803e+00  4.3127020627831278e+00  5.5807618087899895e+00
+    2  2.6045875860395959e+01  2.1120667195131809e+01  1.4820938973885530e+01
+    3  1.0307676955734571e+01 -1.0410135499972871e+01 -4.9676053643549256e+00
+    4 -2.2452298778652087e+00  3.3433301021783275e+00 -2.3139246926410433e+00
+    5 -1.2379963319940521e+00  4.1908670770985999e+01  2.0875520854928498e+00
+    6 -4.3302417402987381e+01  1.0214157673173085e+01  1.2775626080392142e+01
+    7  2.2321465051641283e+01  1.1710530867715974e+01  1.2669950939456541e+01
+    8 -1.2024392081210324e+01  4.4007786584717422e+01  1.7606595091411716e+01
+    9  3.9771466918536813e-01  6.3911664416933425e+00 -2.6603271554346328e+00
+   10 -8.4072604296526876e+00 -4.3202728949913975e+00  1.8304485957836054e+01
+   11  1.0394613574387147e+01  4.4266778488847962e+01  2.3036842417324266e-01
+   12 -5.0189152532648160e+00 -2.5271928373902859e+00  8.5236662951804369e+00
+   13 -1.4467636436092501e+01 -3.9276141857776068e+00  3.2988095408606512e+01
+   14 -1.1553769562627586e+01  1.3158963744220926e+00  4.5300193196731655e+01
+   15 -1.7051666480228338e+01  5.4324802128267740e+00  2.0553619457112870e+01
+   16  8.8529261718831762e+00  2.2296827809246082e+01  6.2440397942722248e-01
+   17  3.0924312443122348e-01  1.0313037862028018e+01 -2.0363746872036073e+00
+   18  6.0143968657546466e+01 -4.8064206493320270e+01  5.6530217150483828e+01
+   19 -1.3426856367501696e+01  1.0542074093643404e+01  2.8279048308108877e+01
+   20  6.0413459414702331e+01 -2.6403586858229488e+01 -8.5895543618513930e+00
+   21 -1.4105444639642316e+01 -1.3930150870465276e+01  1.8683778443876896e+01
+   22  1.1954310797707697e+01 -4.4099774875088571e+01 -2.7192464377866980e+01
+   23 -1.1324435100780379e+01  3.6395444177239078e+01 -1.3782642434559957e+01
+   24  1.4423494629717982e+01 -1.3049526801289632e+01 -2.1698890658267768e+01
+   25  7.4508922946371676e+00 -8.3726062945290280e+00 -3.1814250599928457e+01
+   26  2.0272504360579198e+01 -7.5549608332823244e+00 -1.1246597944871608e+01
+   27  1.1274417861100932e+00 -3.1444876926120791e+01 -5.3055561671616118e+01
+   28 -6.6209783585492836e+00 -5.0200445336213875e+00  2.3523455105938700e+00
+   29  1.7560702989847069e+01  3.3817769778610725e+01 -1.7327940867783315e+01
+...
diff --git a/unittest/force-styles/tests/fix-timestep-viscosity.yaml b/unittest/force-styles/tests/fix-timestep-viscosity.yaml
new file mode 100644
index 00000000000..96e1c0b1d7e
--- /dev/null
+++ b/unittest/force-styles/tests/fix-timestep-viscosity.yaml
@@ -0,0 +1,79 @@
+---
+lammps_version: 4 Jul 2026
+tags:
+date_generated: Sun Aug 30 17:02:30 2026
+epsilon: 5e-13
+skip_tests:
+prerequisites: |
+  atom full
+  fix viscosity
+pre_commands: ""
+post_commands: |
+  fix move all nve
+  change_box all z final -4.6 3.4 units box
+  fix test all viscosity 5 x z 4
+input_file: in.fourmol
+input_coeffs: coeffs.fourmol
+natoms: 29
+global_scalar: -0.29879790142479423
+run_pos: |2
+    1 -2.7045537225309685e-01  2.4912160091095337e+00 -1.6695842047460158e-01
+    2  3.1004031433577334e-01  2.9612354666398337e+00 -8.5466366305870389e-01
+    3 -7.0398541222146926e-01  1.2305510442443484e+00 -6.2777529812013300e-01
+    4 -1.5818159251726314e+00  1.4837407853556046e+00 -1.2538710925671477e+00
+    5 -9.0719763104121598e-01  9.2652104065819663e-01  3.9954210886484171e-01
+    6  2.4831730377644290e-01  2.8313031921188553e-01 -1.2314235401684319e+00
+    7  3.4143546956528614e-01 -2.2646356959321212e-02 -2.5292296553789066e+00
+    8  1.1743552807911399e+00 -4.8863222023554415e-01 -6.3783428491596328e-01
+    9  1.3800524249886179e+00 -2.5274720691901481e-01  2.8353986701796147e-01
+   10  2.0510753599266822e+00 -1.4604053952846774e+00 -9.8323582707606483e-01
+   11  1.7878031888259662e+00 -1.9921863173082708e+00 -1.8890602582096210e+00
+   12  3.0063006364164817e+00 -4.9013338276863955e-01 -1.6231900155880215e+00
+   13  4.0515402905984592e+00 -8.9202011080143617e-01 -1.6400005599395706e+00
+   14  2.6066963230404245e+00 -4.1789249725582800e-01 -2.6634004074168072e+00
+   15  2.9695287112492741e+00  5.5422614972081830e-01 -1.2342022278881095e+00
+   16  2.6747258394553106e+00 -2.4124380157117873e+00 -2.3524436021991023e-02
+   17  2.2293482845570174e+00 -2.0897795672028785e+00  1.1963810063827731e+00
+   18  2.1383564529406414e+00  2.9854212568798815e+00 -3.2180925117685146e+00
+   19  1.5001264174314917e+00  2.5883719614202145e+00 -4.1795166979786433e+00
+   20  2.7713857035634932e+00  3.6897030992723949e+00 -3.9255364050683190e+00
+   21  4.9040125540732742e+00 -4.0752346275761822e+00 -3.6210318004889279e+00
+   22  4.3582355304170619e+00 -4.2126119267532038e+00 -4.4612844658874327e+00
+   23  5.7439382767484126e+00 -3.5821957912537958e+00 -3.8766361405642220e+00
+   24  2.0667244859352425e+00  3.1906607941828629e+00  2.8417526169145542e+00
+   25  1.2904698254795997e+00  3.2704850973925632e+00  2.5022527466144027e+00
+   26  2.5791502119119198e+00  4.0121148913596567e+00  3.2203782694684300e+00
+   27 -1.9611342457850773e+00 -4.3563411152253435e+00  2.1098293960374859e+00
+   28 -2.7473562652059869e+00 -4.0200819931601774e+00  1.5830052188842698e+00
+   29 -1.3126000091369769e+00 -3.5962517948333645e+00  2.2746342576797098e+00
+run_vel: |2
+    1  8.1708167352249617e-03  1.6516426916065672e-02  4.7903206621317303e-03
+    2  5.4501695915706383e-03  5.1791753303552721e-03 -1.4373202591557793e-03
+    3 -8.2297100817148236e-03 -1.2926490142941050e-02 -4.0984484048400245e-03
+    4 -3.7698942621104646e-03 -6.5722847193992757e-03 -1.1184722740407594e-03
+    5 -1.1021952985936638e-02 -9.8906754764173654e-03 -2.8410705985278230e-03
+    6 -3.9676544888634015e-02  4.6817176902716195e-02  3.7148266756633699e-02
+    7  9.1051179516827966e-04 -1.0128365267078426e-02 -5.1568737103222018e-02
+    8  7.9065639558258578e-03 -3.3507781858618454e-03  3.4557370811574652e-02
+    9  1.5644191233241886e-03  3.7365611778801713e-03  1.5047420184501838e-02
+   10  2.9196283287208340e-02 -2.9245333296610981e-02 -1.5010750249971980e-02
+   11 -4.7836302643135698e-03 -3.7480536616838643e-03 -2.3464386506193563e-03
+   12  2.2695634851301236e-03 -3.4760116400247751e-04 -3.0642834549312768e-03
+   13  2.7531664774420798e-03  5.8171110846582412e-03 -7.9468210272305706e-04
+   14  3.5246057989052329e-03 -5.7939591357770550e-03 -3.9478921192135511e-03
+   15 -1.8548007928393616e-03 -5.8554540062836511e-03  6.2938225601641955e-03
+   16  1.8778427486436194e-02 -1.3367923027816803e-02 -4.5993297503179202e-02
+   17  5.7105228663193053e-03  9.8289396637984260e-03  3.7557642586814051e-02
+   18 -1.0323006883964170e-02 -1.9282689304337165e-02  1.8055453225054255e-01
+   19 -1.7483507418304605e-02 -2.4793146547781472e-02  5.4231654704361337e-02
+   20 -2.2197567625978571e-04 -2.0576681148799392e-03  1.5095652411518114e-02
+   21 -1.4691738920356312e-03 -2.7333035304216610e-04  7.0549036675019881e-04
+   22 -7.0694517330621570e-03 -4.2577002108884305e-03  2.8073062668148213e-04
+   23  6.0446863289852085e-03 -1.4000114142737594e-03  2.5819629978856393e-03
+   24  4.6905313029087063e-03  2.2776965393364851e-02 -1.9244284814145632e-01
+   25 -2.7797977551640790e-02  2.4950179909050381e-03 -1.5970781363574979e-02
+   26 -1.4625411688917961e-03  2.5252606314016572e-03  2.9583391061845663e-03
+   27  4.5610682789096001e-04 -1.0304750965640583e-03  2.1196474566950008e-04
+   28 -6.2544461299974576e-03  1.4127703034314083e-03 -1.8429779774678675e-03
+   29  6.4111913359222810e-04  3.1273561439419408e-03  3.7253784415131217e-03
+...
diff --git a/unittest/force-styles/tests/fix-timestep-wall_flow.yaml b/unittest/force-styles/tests/fix-timestep-wall_flow.yaml
index dbdfe9929d3..c69f900b287 100644
--- a/unittest/force-styles/tests/fix-timestep-wall_flow.yaml
+++ b/unittest/force-styles/tests/fix-timestep-wall_flow.yaml
@@ -3,7 +3,7 @@ lammps_version: 4 Jul 2026
 tags: no_restart
 date_generated: Fri Jul 10 18:25:42 2026
 epsilon: 5e-12
-skip_tests: omp kokkos_omp kokkos_serial kokkos_gpu
+skip_tests: kokkos_omp kokkos_serial kokkos_gpu
 prerequisites: |
   atom full
   fix wall/flow
diff --git a/unittest/force-styles/tests/fix-timestep-wall_region_harmonic.yaml b/unittest/force-styles/tests/fix-timestep-wall_region_harmonic.yaml
index 62f72283e65..066c5476869 100644
--- a/unittest/force-styles/tests/fix-timestep-wall_region_harmonic.yaml
+++ b/unittest/force-styles/tests/fix-timestep-wall_region_harmonic.yaml
@@ -1,84 +1,85 @@
 ---
-lammps_version: 29 Aug 2024
-date_generated: Tue Oct  1 12:59:45 2024
-epsilon: 4e-14
+lammps_version: 4 Jul 2026
+tags: generated
+date_generated: Tue Sep  1 17:10:43 2026
+epsilon: 1e-13
 skip_tests: kokkos_gpu
-prerequisites: ! |
+prerequisites: |
   atom full
   fix wall/region
-pre_commands: ! |
+pre_commands: |
   boundary f f f
-post_commands: ! |
+post_commands: |
   fix move all nve
-  region box block EDGE EDGE EDGE EDGE EDGE EDGE
+  region box block -2.5 5.5 -4.2 3.9 -3.6 2.4
   fix test solute wall/region box harmonic 0.1 1.0 1.0
   fix_modify test virial yes
 input_file: in.fourmol
 input_coeffs: coeffs.fourmol
 natoms: 29
-run_stress: ! |2-
-   0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
-global_scalar: 0
-global_vector: ! |-
-  3 0 0 0
-run_pos: ! |2
-    1 -2.7045559775384026e-01  2.4912159905679729e+00 -1.6695851791541885e-01
-    2  3.1004029573899528e-01  2.9612354631094391e+00 -8.5466363037021464e-01
-    3 -7.0398551400789466e-01  1.2305509955830618e+00 -6.2777526944456274e-01
-    4 -1.5818159336499285e+00  1.4837407818929933e+00 -1.2538710836062004e+00
-    5 -9.0719763672789266e-01  9.2652103885675297e-01  3.9954210488374786e-01
-    6  2.4831720524855988e-01  2.8313021497871271e-01 -1.2314233331711453e+00
-    7  3.4143527641386412e-01 -2.2646551041391422e-02 -2.5292291414903052e+00
-    8  1.1743552229100009e+00 -4.8863228565853944e-01 -6.3783432910825522e-01
-    9  1.3800524229500313e+00 -2.5274721030406683e-01  2.8353985887095157e-01
-   10  2.0510765220543883e+00 -1.4604063740302866e+00 -9.8323745081712954e-01
-   11  1.7878031944442556e+00 -1.9921863272948861e+00 -1.8890602447625777e+00
-   12  3.0063007039340053e+00 -4.9013350496963298e-01 -1.6231898107386231e+00
-   13  4.0515402959192999e+00 -8.9202011606653986e-01 -1.6400005529924957e+00
-   14  2.6066963345543819e+00 -4.1789253965514156e-01 -2.6634003608794394e+00
-   15  2.9695287185712913e+00  5.5422613165234036e-01 -1.2342022021790127e+00
-   16  2.6747029695228521e+00 -2.4124119054564295e+00 -2.3435746150616152e-02
-   17  2.2153577785283796e+00 -2.0897985186907717e+00  1.1963150794479436e+00
-   18  2.1369701704094664e+00  3.0158507413593139e+00 -3.5179348337135590e+00
-   19  1.5355837135395243e+00  2.6255292354730009e+00 -4.2353987771401354e+00
+run_stress: |2-
+   1.5023880025724613e-02  1.1496741145122011e-02  1.1875735947901480e-02  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+global_scalar: 0.0014462132045306411
+global_vector: |-
+  3 -1.6362544306661998e-02  1.2246642394859911e-02 -1.2679596826287477e-02
+run_pos: |2
+    1 -2.7045560483723791e-01  2.4912159822929767e+00 -1.6695851184932387e-01
+    2  3.1004032550541749e-01  2.9612332119742995e+00 -8.5466365702880476e-01
+    3 -7.0398549439932145e-01  1.2305509920014392e+00 -6.2777526054226729e-01
+    4 -1.5818127215333100e+00  1.4837407900092854e+00 -1.2538711046740476e+00
+    5 -9.0719764750435716e-01  9.2652104020139703e-01  3.9954210320155842e-01
+    6  2.4831720569954696e-01  2.8313021505150360e-01 -1.2314233326810404e+00
+    7  3.4143527641061988e-01 -2.2646551036680899e-02 -2.5292291414776296e+00
+    8  1.1743552229201319e+00 -4.8863228566981504e-01 -6.3783432910627236e-01
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+   11  1.7878031944512034e+00 -1.9921863272871616e+00 -1.8890602447663063e+00
+   12  3.0063007070300549e+00 -4.9013350483266754e-01 -1.6231897941734810e+00
+   13  4.0515402957480653e+00 -8.9202011635890677e-01 -1.6400005575598930e+00
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    20  2.7727573003748263e+00  3.6923910441179069e+00 -3.9330842453167185e+00
-   21  4.9040128073837339e+00 -4.0752348170758461e+00 -3.6210314709795299e+00
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    26  2.5809237402714267e+00  4.0117602605512728e+00  3.2212060528800821e+00
-   27 -1.9611343130357228e+00 -4.3563411931359752e+00  2.1098293115523705e+00
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    28 -2.7473562684513411e+00 -4.0200819932379330e+00  1.5830052163433954e+00
    29 -1.3126000191359855e+00 -3.5962518039482929e+00  2.2746342468737835e+00
-run_vel: ! |2
-    1  8.1705744183262832e-03  1.6516406176274298e-02  4.7902264318913203e-03
-    2  5.4501493445687828e-03  5.1791699408496447e-03 -1.4372931530376549e-03
-    3 -8.2298292722385574e-03 -1.2926551614621364e-02 -4.0984181178163699e-03
-    4 -3.7699042590093523e-03 -6.5722892098813894e-03 -1.1184640360133299e-03
-    5 -1.1021961004346582e-02 -9.8906780939336091e-03 -2.8410737829284408e-03
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 ...
diff --git a/unittest/force-styles/tests/fix-timestep-wall_region_lj1043.yaml b/unittest/force-styles/tests/fix-timestep-wall_region_lj1043.yaml
index 4caaa6484f8..e2665b9d28a 100644
--- a/unittest/force-styles/tests/fix-timestep-wall_region_lj1043.yaml
+++ b/unittest/force-styles/tests/fix-timestep-wall_region_lj1043.yaml
@@ -1,84 +1,85 @@
 ---
-lammps_version: 29 Aug 2024
-date_generated: Tue Oct  1 13:00:12 2024
-epsilon: 4e-14
+lammps_version: 4 Jul 2026
+tags: generated
+date_generated: Tue Sep  1 17:10:43 2026
+epsilon: 1e-13
 skip_tests: kokkos_gpu
-prerequisites: ! |
+prerequisites: |
   atom full
   fix wall/region
-pre_commands: ! |
+pre_commands: |
   boundary f f f
-post_commands: ! |
+post_commands: |
   fix move all nve
-  region box block EDGE EDGE EDGE EDGE EDGE EDGE
+  region box block -3.3 6.3 -4.9 4.6 -4.7 3.5
   fix test solute wall/region box lj1043 1.0 1.0 2.5
   fix_modify test virial yes
 input_file: in.fourmol
 input_coeffs: coeffs.fourmol
 natoms: 29
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 ...
diff --git a/unittest/force-styles/tests/fix-timestep-wall_region_lj126.yaml b/unittest/force-styles/tests/fix-timestep-wall_region_lj126.yaml
index fc4c0ae003c..de6fed482fd 100644
--- a/unittest/force-styles/tests/fix-timestep-wall_region_lj126.yaml
+++ b/unittest/force-styles/tests/fix-timestep-wall_region_lj126.yaml
@@ -1,84 +1,85 @@
 ---
-lammps_version: 29 Aug 2024
-date_generated: Tue Oct  1 12:59:56 2024
-epsilon: 4e-14
+lammps_version: 4 Jul 2026
+tags: generated
+date_generated: Tue Sep  1 17:10:43 2026
+epsilon: 1e-13
 skip_tests: kokkos_gpu
-prerequisites: ! |
+prerequisites: |
   atom full
   fix wall/region
-pre_commands: ! |
+pre_commands: |
   boundary f f f
-post_commands: ! |
+post_commands: |
   fix move all nve
-  region box block EDGE EDGE EDGE EDGE EDGE EDGE
+  region box block -2.8 5.8 -4.5 4.2 -4.3 3.1
   fix test solute wall/region box lj126 1.0 1.0 2.5
   fix_modify test virial yes
 input_file: in.fourmol
 input_coeffs: coeffs.fourmol
 natoms: 29
-run_stress: ! |2-
-   0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
-global_scalar: 0
-global_vector: ! |-
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-   24  2.0689243582454213e+00  3.1513346907303501e+00  3.1550389751128463e+00
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-   29 -1.3126000191359855e+00 -3.5962518039482929e+00  2.2746342468737835e+00
-run_vel: ! |2
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-   29  6.4110631534402261e-04  3.1273432719593807e-03  3.7253671105656745e-03
+run_stress: |-
+  -4.4025833148524329e+00 -4.2547742749127835e+00 -2.4515183235975111e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+global_scalar: -2.3712301288845894
+global_vector: |-
+  3  2.2854929153339043e+00 -2.7267016515822777e+00  8.9162702655925130e-01
+run_pos: |2
+    1 -2.7045441813862475e-01  2.4912460245548380e+00 -1.6696009697099812e-01
+    2  3.1003398705931662e-01  2.9617293224553625e+00 -8.5465800881495080e-01
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+run_vel: |2
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+   23  6.0446963236475632e-03 -1.4000131544661895e-03  2.5819754799713246e-03
+   24  3.1926368422551009e-04 -9.9445664278548338e-04  1.4999960181074918e-04
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+   26  2.0485904022496111e-03  2.7813358661677853e-03  4.3245726851957999e-03
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+   29  6.4110631535321469e-04  3.1273432719307647e-03  3.7253671105711866e-03
 ...
diff --git a/unittest/force-styles/tests/fix-timestep-wall_region_lj93.yaml b/unittest/force-styles/tests/fix-timestep-wall_region_lj93.yaml
index c689bbde512..b43557776c3 100644
--- a/unittest/force-styles/tests/fix-timestep-wall_region_lj93.yaml
+++ b/unittest/force-styles/tests/fix-timestep-wall_region_lj93.yaml
@@ -1,84 +1,85 @@
 ---
-lammps_version: 29 Aug 2024
-date_generated: Tue Oct  1 13:00:05 2024
-epsilon: 4e-14
+lammps_version: 4 Jul 2026
+tags: generated
+date_generated: Tue Sep  1 17:10:43 2026
+epsilon: 1e-13
 skip_tests: kokkos_gpu
-prerequisites: ! |
+prerequisites: |
   atom full
   fix wall/region
-pre_commands: ! |
+pre_commands: |
   boundary f f f
-post_commands: ! |
+post_commands: |
   fix move all nve
-  region box block EDGE EDGE EDGE EDGE EDGE EDGE
+  region box block -2.8 5.8 -4.5 4.2 -4.3 3.1
   fix test solute wall/region box lj93 1.0 1.0 2.5
   fix_modify test virial yes
 input_file: in.fourmol
 input_coeffs: coeffs.fourmol
 natoms: 29
-run_stress: ! |2-
-   0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
-global_scalar: 0
-global_vector: ! |-
-  3 0 0 0
-run_pos: ! |2
-    1 -2.7045559775384026e-01  2.4912159905679729e+00 -1.6695851791541885e-01
-    2  3.1004029573899528e-01  2.9612354631094391e+00 -8.5466363037021464e-01
-    3 -7.0398551400789466e-01  1.2305509955830618e+00 -6.2777526944456274e-01
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-    5 -9.0719763672789266e-01  9.2652103885675297e-01  3.9954210488374786e-01
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-   26  2.5809237402714267e+00  4.0117602605512728e+00  3.2212060528800821e+00
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-   29 -1.3126000191359855e+00 -3.5962518039482929e+00  2.2746342468737835e+00
-run_vel: ! |2
-    1  8.1705744183262832e-03  1.6516406176274298e-02  4.7902264318913203e-03
-    2  5.4501493445687828e-03  5.1791699408496447e-03 -1.4372931530376549e-03
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 ...
diff --git a/unittest/force-styles/tests/fix-timestep-wall_region_morse.yaml b/unittest/force-styles/tests/fix-timestep-wall_region_morse.yaml
index 60d089973d7..a753ea815ef 100644
--- a/unittest/force-styles/tests/fix-timestep-wall_region_morse.yaml
+++ b/unittest/force-styles/tests/fix-timestep-wall_region_morse.yaml
@@ -1,84 +1,85 @@
 ---
-lammps_version: 29 Aug 2024
-date_generated: Tue Oct  1 13:00:18 2024
-epsilon: 4e-14
+lammps_version: 4 Jul 2026
+tags: generated
+date_generated: Tue Sep  1 17:10:43 2026
+epsilon: 1e-13
 skip_tests: kokkos_gpu
-prerequisites: ! |
+prerequisites: |
   atom full
   fix wall/region
-pre_commands: ! |
+pre_commands: |
   boundary f f f
-post_commands: ! |
+post_commands: |
   fix move all nve
-  region box block EDGE EDGE EDGE EDGE EDGE EDGE
+  region box block -3.3 6.3 -4.9 4.6 -4.7 3.5
   fix test solute wall/region box morse 1.0 1.0 1.5 3.0
   fix_modify test virial yes
 input_file: in.fourmol
 input_coeffs: coeffs.fourmol
 natoms: 29
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+    9  1.5644122331047669e-03  3.7365597456663251e-03  1.5047405275797855e-02
+   10  2.9201273869536793e-02 -2.9250742966189500e-02 -1.5019139001421438e-02
+   11 -4.7826063711845709e-03 -3.8224418464202943e-03 -2.4247321851818319e-03
+   12  2.2708434896170958e-03 -3.4806325356819104e-04 -3.0654757343007780e-03
+   13  2.8530891824175672e-03  5.8181207116788586e-03 -7.9433150420144742e-04
+   14  3.5255990859566311e-03 -5.7940402417509598e-03 -4.0453052807205448e-03
+   15 -1.8552588731429445e-03 -5.8554381303495308e-03  6.2936803610929718e-03
+   16  1.8679871721594944e-02 -1.3293659361687239e-02 -4.5635166155298376e-02
+   17 -1.2895160662397466e-02  9.7313506234338060e-03  3.7319478399558528e-02
+   18 -8.0065795087139928e-04 -8.6270473490445614e-04 -1.4483040569457603e-03
+   19  1.2452390068233388e-03 -2.5061097799808150e-03  7.2998639310393049e-03
+   20  3.5930058460831088e-03  3.6938852052978105e-03  3.2322738479766112e-03
+   21 -1.4689219766802783e-03 -2.7352107771655301e-04  7.0581625289401102e-04
+   22 -7.0694199165610358e-03 -4.2577148692345031e-03  2.8079117919739723e-04
+   23  6.0446963236035402e-03 -1.4000131544813980e-03  2.5819754800072521e-03
+   24  3.1926368440875295e-04 -9.9445664236144388e-04  1.4999960280903798e-04
+   25  1.3789752827678169e-04 -4.4335894821658445e-03 -8.1808138276105908e-04
+   26  2.0485904022761827e-03  2.7813358661866435e-03  4.3245726852366734e-03
+   27  4.5604120449464086e-04 -1.0305523024793555e-03  2.1188058385808206e-04
+   28 -6.2544520861545711e-03  1.4127711176003077e-03 -1.8429821884661920e-03
+   29  6.4110631540974933e-04  3.1273432719466881e-03  3.7253671105472617e-03
 ...
diff --git a/unittest/force-styles/tests/fix-timestep-wall_region_sphere.yaml b/unittest/force-styles/tests/fix-timestep-wall_region_sphere.yaml
index 8e2439b7379..36c06abd80f 100644
--- a/unittest/force-styles/tests/fix-timestep-wall_region_sphere.yaml
+++ b/unittest/force-styles/tests/fix-timestep-wall_region_sphere.yaml
@@ -1,84 +1,85 @@
 ---
-lammps_version: 29 Aug 2024
-date_generated: Mon Oct  7 17:02:09 2024
-epsilon: 4e-14
+lammps_version: 4 Jul 2026
+tags: generated
+date_generated: Tue Sep  1 17:10:43 2026
+epsilon: 1e-13
 skip_tests: kokkos_gpu
-prerequisites: ! |
+prerequisites: |
   atom full
   fix wall/region
-pre_commands: ! |
+pre_commands: |
   boundary f f f
-post_commands: ! |
+post_commands: |
   fix move all nve
-  region 1 sphere 0 0 0 10
+  region 1 sphere 0 0 0 5
   fix test solute wall/region 1 lj93 1.0 1.0 2.5
   fix_modify test virial yes
 input_file: in.fourmol
 input_coeffs: coeffs.fourmol
 natoms: 29
-run_stress: ! |2-
-   0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
-global_scalar: 0
-global_vector: ! |-
-  3 0 0 0
-run_pos: ! |2
-    1 -2.7045559775384026e-01  2.4912159905679729e+00 -1.6695851791541885e-01
-    2  3.1004029573899528e-01  2.9612354631094391e+00 -8.5466363037021464e-01
-    3 -7.0398551400789466e-01  1.2305509955830618e+00 -6.2777526944456274e-01
-    4 -1.5818159336499285e+00  1.4837407818929933e+00 -1.2538710836062004e+00
-    5 -9.0719763672789266e-01  9.2652103885675297e-01  3.9954210488374786e-01
-    6  2.4831720524855988e-01  2.8313021497871271e-01 -1.2314233331711453e+00
-    7  3.4143527641386412e-01 -2.2646551041391422e-02 -2.5292291414903052e+00
-    8  1.1743552229100009e+00 -4.8863228565853944e-01 -6.3783432910825522e-01
-    9  1.3800524229500313e+00 -2.5274721030406683e-01  2.8353985887095157e-01
-   10  2.0510765220543883e+00 -1.4604063740302866e+00 -9.8323745081712954e-01
-   11  1.7878031944442556e+00 -1.9921863272948861e+00 -1.8890602447625777e+00
-   12  3.0063007039340053e+00 -4.9013350496963298e-01 -1.6231898107386231e+00
-   13  4.0515402959192999e+00 -8.9202011606653986e-01 -1.6400005529924957e+00
-   14  2.6066963345543819e+00 -4.1789253965514156e-01 -2.6634003608794394e+00
-   15  2.9695287185712913e+00  5.5422613165234036e-01 -1.2342022021790127e+00
-   16  2.6747029695228521e+00 -2.4124119054564295e+00 -2.3435746150616152e-02
-   17  2.2153577785283796e+00 -2.0897985186907717e+00  1.1963150794479436e+00
-   18  2.1369701704094664e+00  3.0158507413593139e+00 -3.5179348337135590e+00
-   19  1.5355837135395243e+00  2.6255292354730009e+00 -4.2353987771401354e+00
-   20  2.7727573003748263e+00  3.6923910441179069e+00 -3.9330842453167185e+00
-   21  4.9040128073837339e+00 -4.0752348170758461e+00 -3.6210314709795299e+00
-   22  4.3582355554510048e+00 -4.2126119427061379e+00 -4.4612844196307497e+00
-   23  5.7439382849366911e+00 -3.5821957939240279e+00 -3.8766361295959513e+00
-   24  2.0689243582454213e+00  3.1513346907303501e+00  3.1550389751128463e+00
-   25  1.3045351331414130e+00  3.2665125705869009e+00  2.5111855257365274e+00
-   26  2.5809237402714267e+00  4.0117602605512728e+00  3.2212060528800821e+00
-   27 -1.9611343130357228e+00 -4.3563411931359752e+00  2.1098293115523705e+00
-   28 -2.7473562684513411e+00 -4.0200819932379330e+00  1.5830052163433954e+00
-   29 -1.3126000191359855e+00 -3.5962518039482929e+00  2.2746342468737835e+00
-run_vel: ! |2
-    1  8.1705744183262832e-03  1.6516406176274298e-02  4.7902264318913203e-03
-    2  5.4501493445687828e-03  5.1791699408496447e-03 -1.4372931530376549e-03
-    3 -8.2298292722385574e-03 -1.2926551614621364e-02 -4.0984181178163699e-03
-    4 -3.7699042590093523e-03 -6.5722892098813894e-03 -1.1184640360133299e-03
-    5 -1.1021961004346582e-02 -9.8906780939336091e-03 -2.8410737829284408e-03
-    6 -3.9676663166400027e-02  4.6817061464710263e-02  3.7148491979476131e-02
-    7  9.1033953013898742e-04 -1.0128524411938794e-02 -5.1568251805019748e-02
-    8  7.9064712058855742e-03 -3.3507254552631576e-03  3.4557098492564650e-02
-    9  1.5644176117320932e-03  3.7365546102722212e-03  1.5047408822037651e-02
-   10  2.9201446820573192e-02 -2.9249578745486147e-02 -1.5018077424322544e-02
-   11 -4.7835961513517542e-03 -3.7481385134185202e-03 -2.3464104142290089e-03
-   12  2.2696451841920694e-03 -3.4774154398129690e-04 -3.0640770327796979e-03
-   13  2.7531740451953164e-03  5.8171061612840493e-03 -7.9467454022160377e-04
-   14  3.5246182371994183e-03 -5.7939995585585503e-03 -3.9478431172751344e-03
-   15 -1.8547943640122972e-03 -5.8554729942777778e-03  6.2938485140538692e-03
-   16  1.8681499973445252e-02 -1.3262466204585332e-02 -4.5638651457003250e-02
-   17 -1.2896269981100378e-02  9.7527665265956451e-03  3.7296535360836762e-02
-   18 -8.0065795274987550e-04 -8.6270473974390605e-04 -1.4483040536385806e-03
-   19  1.2452390067376805e-03 -2.5061097800836356e-03  7.2998639311871892e-03
-   20  3.5930058460518109e-03  3.6938852051849871e-03  3.2322738480194770e-03
-   21 -1.4689219756961604e-03 -2.7352107824530231e-04  7.0581625180892046e-04
-   22 -7.0694199165145140e-03 -4.2577148692717554e-03  2.8079117911323815e-04
-   23  6.0446963236685256e-03 -1.4000131545098772e-03  2.5819754799379755e-03
-   24  3.1926368451268056e-04 -9.9445664487428712e-04  1.4999960207062358e-04
-   25  1.3789752933078488e-04 -4.4335894831520773e-03 -8.1808138106080109e-04
-   26  2.0485904023410002e-03  2.7813358660936120e-03  4.3245726853349290e-03
-   27  4.5604120293369819e-04 -1.0305523026921102e-03  2.1188058381358391e-04
-   28 -6.2544520861855151e-03  1.4127711176146864e-03 -1.8429821884794260e-03
-   29  6.4110631534402261e-04  3.1273432719593807e-03  3.7253671105656745e-03
+run_stress: |2-
+   5.9260906518046269e+01  1.3287227582060772e+00  8.6572209689169952e+00 -1.2475862535825405e+01 -2.3895335737987651e+01  5.4798514326984202e+00
+global_scalar: 4.236119667154568
+global_vector: |-
+  3  1.0788897859502441e+02 -2.3539719515306857e+01 -4.3229496009303709e+01
+run_pos: |2
+    1 -2.7045544804566463e-01  2.4912170642655083e+00 -1.6695880685083395e-01
+    2  3.1004399755079609e-01  2.9612793546405265e+00 -8.5467564642666560e-01
+    3 -7.0398557588400124e-01  1.2305510447618413e+00 -6.2777536311006854e-01
+    4 -1.5818258542551478e+00  1.4837502808885958e+00 -1.2538789758139450e+00
+    5 -9.0719764722892804e-01  9.2652104627959508e-01  3.9954210426103981e-01
+    6  2.4831721078670732e-01  2.8313020522690857e-01 -1.2314233603906310e+00
+    7  3.4143544846792684e-01 -2.2646553533835153e-02 -2.5292303951748423e+00
+    8  1.1743551027595673e+00 -4.8863243484831220e-01 -6.3783424364177632e-01
+    9  1.3800524283623945e+00 -2.5274721634656855e-01  2.8353985756852851e-01
+   10  2.0510682813208638e+00 -1.4603994707016688e+00 -9.8324237383411772e-01
+   11  1.7878414276722785e+00 -1.9922279892521881e+00 -1.8890995927697318e+00
+   12  3.0056987989782455e+00 -4.8991728572583942e-01 -1.6231099064011689e+00
+   13  3.9776866734954925e+00 -8.7583967742316982e-01 -1.6095995688156230e+00
+   14  2.6070057385196184e+00 -4.1798444605321761e-01 -2.6636233451492557e+00
+   15  2.9695882598346937e+00  5.5423545733299129e-01 -1.2342162564213197e+00
+   16  2.6747385812860616e+00 -2.4124439153938653e+00 -2.3433921273066153e-02
+   17  2.2153700301792205e+00 -2.0898099633894720e+00  1.1963199741615407e+00
+   18  2.1369701704082300e+00  3.0158507413504263e+00 -3.5179348337076215e+00
+   19  1.5355837135402699e+00  2.6255292354705131e+00 -4.2353987771376804e+00
+   20  2.7727573003744235e+00  3.6923910441167846e+00 -3.9330842453158037e+00
+   21  4.9040128073958504e+00 -4.0752348174326425e+00 -3.6210314711760820e+00
+   22  4.3582355554473917e+00 -4.2126119427142221e+00 -4.4612844196398314e+00
+   23  5.7439382849475944e+00 -3.5821957939541429e+00 -3.8766361296183303e+00
+   24  2.0689243582463877e+00  3.1513346907258812e+00  3.1550389751074652e+00
+   25  1.3045351331415982e+00  3.2665125705864186e+00  2.5111855257360189e+00
+   26  2.5809237402713956e+00  4.0117602605510179e+00  3.2212060528798876e+00
+   27 -1.9611343130346373e+00 -4.3563411931352460e+00  2.1098293115516160e+00
+   28 -2.7473562684513437e+00 -4.0200819932379330e+00  1.5830052163433981e+00
+   29 -1.3126000191358014e+00 -3.5962518039481539e+00  2.2746342468736351e+00
+run_vel: |2
+    1  8.1708418879041771e-03  1.6518833555154547e-02  4.7896197559024415e-03
+    2  5.4529668070187479e-03  5.2223889087502197e-03 -1.4483957655987796e-03
+    3 -8.2299489602367295e-03 -1.2926434710133142e-02 -4.0986022933401809e-03
+    4 -3.7795767131304971e-03 -6.5629009587993888e-03 -1.1261909266271890e-03
+    5 -1.1021981687177060e-02 -9.8906615296525200e-03 -2.8410754453815773e-03
+    6 -3.9676650697923407e-02  4.6817033808883572e-02  3.7148396570557476e-02
+    7  9.1064898890467192e-04 -1.0128521911455399e-02 -5.1570505865393808e-02
+    8  7.9057767445612544e-03 -3.3508444163467240e-03  3.4557507148698999e-02
+    9  1.5644347397592814e-03  3.7365378765377047e-03  1.5047407096097897e-02
+   10  2.9178935664239274e-02 -2.9233369932447337e-02 -1.5025183717680910e-02
+   11 -4.7450594821411606e-03 -3.7892841531094786e-03 -2.3851058965498931e-03
+   12  1.0710984351646139e-03  7.9384943218856031e-05 -2.8961183330109817e-03
+   13 -5.5516347219900050e-02  1.8294377508652881e-02  2.3770347998157613e-02
+   14  3.9801650773646701e-03 -5.9500274259560552e-03 -4.2322705766967283e-03
+   15 -1.8048080231524916e-03 -5.8458544034386819e-03  6.2909032827660897e-03
+   16  1.8717296785303549e-02 -1.3294170044836169e-02 -4.5636197184179661e-02
+   17 -1.2883763552681173e-02  9.7411351781261143e-03  3.7300719088904373e-02
+   18 -8.0065795718946254e-04 -8.6270476844331153e-04 -1.4483040341035989e-03
+   19  1.2452390082706749e-03 -2.5061097857476218e-03  7.2998639367985087e-03
+   20  3.5930058450626208e-03  3.6938852027069194e-03  3.2322738500487574e-03
+   21 -1.4689219463448276e-03 -2.7352177473607243e-04  7.0581586863442930e-04
+   22 -7.0694199255942744e-03 -4.2577148856935681e-03  2.8079115751799839e-04
+   23  6.0446963428629069e-03 -1.4000132140906188e-03  2.5819754370847662e-03
+   24  3.1926368630291551e-04 -9.9445665407757824e-04  1.4999959079755896e-04
+   25  1.3789752966489300e-04 -4.4335894841655513e-03 -8.1808138219497783e-04
+   26  2.0485904022302789e-03  2.7813358655089928e-03  4.3245726849316787e-03
+   27  4.5604120514518921e-04 -1.0305523011364367e-03  2.1188058221863302e-04
+   28 -6.2544520861729782e-03  1.4127711176263379e-03 -1.8429821884812473e-03
+   29  6.4110631573394790e-04  3.1273432722765150e-03  3.7253671102494969e-03
 ...
diff --git a/unittest/force-styles/tests/kspace-ewald_conp_charge.yaml b/unittest/force-styles/tests/kspace-ewald_conp_charge.yaml
index e6351efd66f..89404fac6b5 100644
--- a/unittest/force-styles/tests/kspace-ewald_conp_charge.yaml
+++ b/unittest/force-styles/tests/kspace-ewald_conp_charge.yaml
@@ -1,46 +1,45 @@
 ---
-lammps_version: 7 Feb 2024
-date_generated: Mon Mar  4 09:44:30 2024
+lammps_version: 4 Jul 2026
+tags: generated
+date_generated: Sun Aug 30 15:50:29 2026
 epsilon: 2e-12
-skip_tests: gpu kokkos_omp kokkos_gpu omp
-
-prerequisites: ! |
+skip_tests: single
+prerequisites: |
   atom full
-  pair coul/long
+  pair zero/coul
   kspace ewald/electrode
   fix electrode/conp
-pre_commands: ! |
+pre_commands: |
   boundary p p f
-post_commands: ! |
-  pair_modify compute no
+post_commands: |
   kspace_style ewald/electrode 1.0e-10
   kspace_modify gewald 0.23118
   kspace_modify slab ew2d
   fix fxcpm bot electrode/conp -1.0 1.805 couple top 1.0 symm on
   fix fxforce ele setforce 0 0 0
 input_file: in.conp
-pair_style: coul/long 15.0
-pair_coeff: ! |
+pair_style: zero/coul 15.0
+pair_coeff: |
   * *
-extract: ! ""
+extract: ""
 natoms: 44
 init_vdwl: 0
 init_coul: 2.215589572896434
-init_stress: ! |2-
+init_stress: |2-
    0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
-init_forces: ! |2
-    1  2.0780648532797705e-04  1.9949672015210172e-03  3.1005914149473988e+00
-    2 -1.6777235182686239e-02  2.1481432256291962e-03  3.0881659196467979e+00
-    3  6.0082164895566240e-04  5.1573260226632518e-03  3.1029192412328550e+00
-    4 -1.6728974802490665e-02  6.1174723156885227e-03  3.0909324782862333e+00
-    5  4.2029366155132364e-02 -2.3455526736195940e-03 -1.5659617577954636e+00
-    6  5.5635790919204904e-02 -2.4542947062522933e-03 -1.5693827709331336e+00
-    7  4.2014920784251980e-02 -7.5287470219118655e-04 -1.5671265392163822e+00
-    8  5.5808767852333491e-02 -9.9105389808568046e-04 -1.5707104957299391e+00
-    9 -5.0959878750421538e-02 -2.3630298689785965e-03 -1.5769250181497101e+00
-   10 -3.3526564930579081e-02 -2.3802275431283552e-03 -1.5617801011657175e+00
-   11 -5.1236396351794437e-02 -4.9531100598972577e-04 -1.5779995894034005e+00
-   12 -3.3740693032952088e-02 -1.0210406243571744e-03 -1.5630986537874152e+00
+init_forces: |2
+    1  2.0780648532790880e-04  1.9949672015209985e-03  3.1005914149473988e+00
+    2 -1.6777235182686201e-02  2.1481432256292500e-03  3.0881659196467979e+00
+    3  6.0082164895559008e-04  5.1573260226633550e-03  3.1029192412328546e+00
+    4 -1.6728974802490647e-02  6.1174723156884672e-03  3.0909324782862337e+00
+    5  4.2029366155132385e-02 -2.3455526736195892e-03 -1.5659617577954639e+00
+    6  5.5635790919204932e-02 -2.4542947062523254e-03 -1.5693827709331338e+00
+    7  4.2014920784252008e-02 -7.5287470219123772e-04 -1.5671265392163825e+00
+    8  5.5808767852333512e-02 -9.9105389808564924e-04 -1.5707104957299394e+00
+    9 -5.0959878750421510e-02 -2.3630298689785853e-03 -1.5769250181497105e+00
+   10 -3.3526564930579116e-02 -2.3802275431283821e-03 -1.5617801011657180e+00
+   11 -5.1236396351794389e-02 -4.9531100598976838e-04 -1.5779995894034007e+00
+   12 -3.3740693032952115e-02 -1.0210406243571371e-03 -1.5630986537874154e+00
    13  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
    14  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
    15  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
@@ -74,22 +73,22 @@ init_forces: ! |2
    43  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
    44  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
 run_vdwl: 0
-run_coul: 6.662694556930397
-run_stress: ! |2-
+run_coul: 2.2283348304188575
+run_stress: |2-
    0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
-run_forces: ! |2
-    1  2.4590683616588566e-04  1.9614031577864796e-03  3.0874292323214036e+00
-    2 -1.6646391056109287e-02  2.1136931488459688e-03  3.0751133344119794e+00
-    3  6.3535284261976926e-04  5.1012486499620825e-03  3.0897301693141319e+00
-    4 -1.6598674977089559e-02  6.0535154273402107e-03  3.0778495712965124e+00
-    5  4.2257890248609438e-02 -2.3028528771736243e-03 -1.5593100743454236e+00
-    6  5.5690508840794850e-02 -2.4104716736066006e-03 -1.5626897684026868e+00
-    7  4.2243974848895645e-02 -7.6153214117129057e-04 -1.5604618407191602e+00
-    8  5.5862704771247280e-02 -9.9825804058299890e-04 -1.5640031157582626e+00
-    9 -5.1059412079591346e-02 -2.3195548367148894e-03 -1.5701677996288432e+00
-   10 -3.3824301875619085e-02 -2.3375517362837230e-03 -1.5551647759943836e+00
-   11 -5.1334081278836916e-02 -5.0583707575582921e-04 -1.5712298590599834e+00
-   12 -3.4037366496628307e-02 -1.0275977984217173e-03 -1.5564691169384559e+00
+run_forces: |2
+    1  2.4590683616586468e-04  1.9614031577863569e-03  3.0874292323214036e+00
+    2 -1.6646391056109343e-02  2.1136931488458782e-03  3.0751133344119808e+00
+    3  6.3535284261975408e-04  5.1012486499621449e-03  3.0897301693141319e+00
+    4 -1.6598674977089653e-02  6.0535154273402489e-03  3.0778495712965124e+00
+    5  4.2257890248609466e-02 -2.3028528771735662e-03 -1.5593100743454233e+00
+    6  5.5690508840794892e-02 -2.4104716736065646e-03 -1.5626897684026875e+00
+    7  4.2243974848895638e-02 -7.6153214117131594e-04 -1.5604618407191602e+00
+    8  5.5862704771247343e-02 -9.9825804058300801e-04 -1.5640031157582626e+00
+    9 -5.1059412079591325e-02 -2.3195548367148399e-03 -1.5701677996288432e+00
+   10 -3.3824301875619030e-02 -2.3375517362836567e-03 -1.5551647759943832e+00
+   11 -5.1334081278836853e-02 -5.0583707575585805e-04 -1.5712298590599827e+00
+   12 -3.4037366496628259e-02 -1.0275977984217444e-03 -1.5564691169384568e+00
    13  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
    14  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
    15  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
diff --git a/unittest/force-styles/tests/kspace-pppm_cg_tri_slab.yaml b/unittest/force-styles/tests/kspace-pppm_cg_tri_slab.yaml
index 3f88d3ead12..45efe46aef0 100644
--- a/unittest/force-styles/tests/kspace-pppm_cg_tri_slab.yaml
+++ b/unittest/force-styles/tests/kspace-pppm_cg_tri_slab.yaml
@@ -3,7 +3,7 @@ lammps_version: 30 Mar 2026
 tags:
 date_generated: Thu May 28 16:26:50 2026
 epsilon: 7.5e-13
-skip_tests: gpu intel omp extract_omp
+skip_tests: gpu intel
 prerequisites: ! |
   atom full
   pair coul/long
diff --git a/unittest/force-styles/tests/kspace-pppm_conp_charge.yaml b/unittest/force-styles/tests/kspace-pppm_conp_charge.yaml
index 70bdc172ffe..454d8f8d8ce 100644
--- a/unittest/force-styles/tests/kspace-pppm_conp_charge.yaml
+++ b/unittest/force-styles/tests/kspace-pppm_conp_charge.yaml
@@ -1,46 +1,45 @@
 ---
-lammps_version: 7 Feb 2024
-date_generated: Mon Mar  4 09:44:31 2024
-epsilon: 5.0e-12
-skip_tests: gpu kokkos_omp kokkos_gpu omp
-
-prerequisites: ! |
+lammps_version: 4 Jul 2026
+tags: generated
+date_generated: Sun Aug 30 15:50:29 2026
+epsilon: 5e-12
+skip_tests: single
+prerequisites: |
   atom full
-  pair coul/long
+  pair zero/coul
   kspace pppm/electrode
   fix electrode/conp
-pre_commands: ! |
+pre_commands: |
   boundary p p f
-post_commands: ! |
-  pair_modify compute no
+post_commands: |
   kspace_style pppm/electrode 1.0e-8
   kspace_modify gewald 0.23118
   kspace_modify slab 3.0
   fix fxcpm bot electrode/conp -1.0 1.805 couple top 1.0 symm on
   fix fxforce ele setforce 0 0 0
 input_file: in.conp
-pair_style: coul/long 15.0
-pair_coeff: ! |
+pair_style: zero/coul 15.0
+pair_coeff: |
   * *
-extract: ! ""
+extract: ""
 natoms: 44
 init_vdwl: 0
-init_coul: 2.215640225672775
-init_stress: ! |2-
+init_coul: 2.215640225672774
+init_stress: |2-
    0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
-init_forces: ! |2
-    1  2.0996096688288336e-04  1.9837586784579777e-03  3.1004822661058866e+00
-    2 -1.6783332510618088e-02  2.1368843599407052e-03  3.0880130470329270e+00
-    3  6.0300296042527755e-04  5.1688381279906869e-03  3.1028182137891140e+00
-    4 -1.6735061532951116e-02  6.1290626039692056e-03  3.0907879891042778e+00
-    5  4.2014131860757857e-02 -2.3478381081742123e-03 -1.5658874682481501e+00
-    6  5.5659823770659547e-02 -2.4566144388410201e-03 -1.5693278833316524e+00
-    7  4.1999624791768810e-02 -7.5066218795247393e-04 -1.5670569809441637e+00
-    8  5.5832732887661961e-02 -9.8883264742177161e-04 -1.5706605160409157e+00
-    9 -5.0976953599115846e-02 -2.3653810185280759e-03 -1.5768945194236084e+00
-   10 -3.3513771125456573e-02 -2.3824712764543218e-03 -1.5616806812004898e+00
-   11 -5.1253442064492769e-02 -4.9304425051536007e-04 -1.5779738349804435e+00
-   12 -3.3727836471637081e-02 -1.0188844490583557e-03 -1.5630041309277052e+00
+init_forces: |2
+    1  2.0996096688270831e-04  1.9837586784580150e-03  3.1004822661058866e+00
+    2 -1.6783332510617918e-02  2.1368843599407121e-03  3.0880130470329266e+00
+    3  6.0300296042513932e-04  5.1688381279906340e-03  3.1028182137891149e+00
+    4 -1.6735061532950981e-02  6.1290626039691700e-03  3.0907879891042778e+00
+    5  4.2014131860757926e-02 -2.3478381081742292e-03 -1.5658874682481503e+00
+    6  5.5659823770659402e-02 -2.4566144388410214e-03 -1.5693278833316524e+00
+    7  4.1999624791768851e-02 -7.5066218795244877e-04 -1.5670569809441637e+00
+    8  5.5832732887661884e-02 -9.8883264742175622e-04 -1.5706605160409159e+00
+    9 -5.0976953599115755e-02 -2.3653810185280911e-03 -1.5768945194236084e+00
+   10 -3.3513771125456601e-02 -2.3824712764543236e-03 -1.5616806812004902e+00
+   11 -5.1253442064492692e-02 -4.9304425051533622e-04 -1.5779738349804437e+00
+   12 -3.3727836471637122e-02 -1.0188844490583388e-03 -1.5630041309277052e+00
    13  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
    14  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
    15  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
@@ -74,22 +73,22 @@ init_forces: ! |2
    43  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
    44  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
 run_vdwl: 0
-run_coul: 6.662844644802024
-run_stress: ! |2-
+run_coul: 2.228383987120336
+run_stress: |2-
    0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
-run_forces: ! |2
-    1  2.4838446863956616e-04  1.9503788466163226e-03  3.0873204426106526e+00
-    2 -1.6652790386577014e-02  2.1026187422225435e-03  3.0749612676149027e+00
-    3  6.3785749905510489e-04  5.1125747155211397e-03  3.0896293958296610e+00
-    4 -1.6605063813845172e-02  6.0649203065202620e-03  3.0777057807809554e+00
-    5  4.2242722672783749e-02 -2.3050714764837649e-03 -1.5592361985876177e+00
-    6  5.5714273062644336e-02 -2.4127236407636803e-03 -1.5626351195306318e+00
-    7  4.2228746222139832e-02 -7.5938674438442760e-04 -1.5603926320308752e+00
-    8  5.5886401300220948e-02 -9.9610508505008281e-04 -1.5639533086735800e+00
-    9 -5.1076262902731158e-02 -2.3218371704875301e-03 -1.5701372726008263e+00
-   10 -3.3811561421032657e-02 -2.3397296264742822e-03 -1.5550660436064543e+00
-   11 -5.1350902848165500e-02 -5.0363947736732217e-04 -1.5712040115797643e+00
-   12 -3.4024564072498521e-02 -1.0255079009805182e-03 -1.5563752159595889e+00
+run_forces: |2
+    1  2.4838446863941464e-04  1.9503788466163337e-03  3.0873204426106526e+00
+    2 -1.6652790386576917e-02  2.1026187422225487e-03  3.0749612676149032e+00
+    3  6.3785749905499506e-04  5.1125747155210651e-03  3.0896293958296615e+00
+    4 -1.6605063813844939e-02  6.0649203065202290e-03  3.0777057807809554e+00
+    5  4.2242722672783804e-02 -2.3050714764837727e-03 -1.5592361985876177e+00
+    6  5.5714273062644246e-02 -2.4127236407636872e-03 -1.5626351195306318e+00
+    7  4.2228746222139894e-02 -7.5938674438439226e-04 -1.5603926320308752e+00
+    8  5.5886401300220816e-02 -9.9610508505007240e-04 -1.5639533086735800e+00
+    9 -5.1076262902731082e-02 -2.3218371704875323e-03 -1.5701372726008267e+00
+   10 -3.3811561421032692e-02 -2.3397296264742787e-03 -1.5550660436064545e+00
+   11 -5.1350902848165444e-02 -5.0363947736728682e-04 -1.5712040115797643e+00
+   12 -3.4024564072498618e-02 -1.0255079009804991e-03 -1.5563752159595892e+00
    13  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
    14  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
    15  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
diff --git a/unittest/force-styles/tests/manybody-pair-tersoff_mod_c_shift.yaml b/unittest/force-styles/tests/manybody-pair-tersoff_mod_c_shift.yaml
index dec7b51035e..ff45ec3002d 100644
--- a/unittest/force-styles/tests/manybody-pair-tersoff_mod_c_shift.yaml
+++ b/unittest/force-styles/tests/manybody-pair-tersoff_mod_c_shift.yaml
@@ -2,7 +2,7 @@
 lammps_version: 17 Feb 2022
 date_generated: Fri Mar 18 22:17:50 2022
 epsilon: 2e-11
-skip_tests: intel
+skip_tests: gpu intel kokkos_omp kokkos_serial kokkos_gpu
 prerequisites: ! |
   pair tersoff/mod/c
 pre_commands: ! |
diff --git a/unittest/force-styles/tests/mol-pair-born_coul_long_cs.yaml b/unittest/force-styles/tests/mol-pair-born_coul_long_cs.yaml
index 75958db1054..f397797500c 100644
--- a/unittest/force-styles/tests/mol-pair-born_coul_long_cs.yaml
+++ b/unittest/force-styles/tests/mol-pair-born_coul_long_cs.yaml
@@ -1,7 +1,7 @@
 ---
 lammps_version: 17 Feb 2022
 date_generated: Fri Mar 18 22:17:27 2022
-epsilon: 7.5e-14
+epsilon: 5e-12
 skip_tests:
 tags: gpu_no_single
 prerequisites: ! |
diff --git a/unittest/force-styles/tests/mol-pair-born_coul_table_cs.yaml b/unittest/force-styles/tests/mol-pair-born_coul_table_cs.yaml
index 9a3aafe8e3f..56290cfe841 100644
--- a/unittest/force-styles/tests/mol-pair-born_coul_table_cs.yaml
+++ b/unittest/force-styles/tests/mol-pair-born_coul_table_cs.yaml
@@ -1,7 +1,7 @@
 ---
 lammps_version: 12 Jun 2025
 date_generated: Fri Jun 27 21:28:40 2025
-epsilon: 7.5e-14
+epsilon: 5e-12
 skip_tests: gpu
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/mol-pair-buck_coul_long_cs.yaml b/unittest/force-styles/tests/mol-pair-buck_coul_long_cs.yaml
index f05adc47c02..b4916a1bc76 100644
--- a/unittest/force-styles/tests/mol-pair-buck_coul_long_cs.yaml
+++ b/unittest/force-styles/tests/mol-pair-buck_coul_long_cs.yaml
@@ -1,7 +1,7 @@
 ---
 lammps_version: 17 Feb 2022
 date_generated: Fri Mar 18 22:17:28 2022
-epsilon: 5e-13
+epsilon: 5e-11
 skip_tests:
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/mol-pair-buck_coul_table_cs.yaml b/unittest/force-styles/tests/mol-pair-buck_coul_table_cs.yaml
index 26b1c884d87..562e0d9cb16 100644
--- a/unittest/force-styles/tests/mol-pair-buck_coul_table_cs.yaml
+++ b/unittest/force-styles/tests/mol-pair-buck_coul_table_cs.yaml
@@ -1,7 +1,7 @@
 ---
 lammps_version: 12 Jun 2025
 date_generated: Fri Jun 27 21:28:42 2025
-epsilon: 5e-13
+epsilon: 1e-10
 skip_tests:
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/mol-pair-hybrid_tip4p_long.yaml b/unittest/force-styles/tests/mol-pair-hybrid_tip4p_long.yaml
index 78bc6ef9f35..e212405077a 100644
--- a/unittest/force-styles/tests/mol-pair-hybrid_tip4p_long.yaml
+++ b/unittest/force-styles/tests/mol-pair-hybrid_tip4p_long.yaml
@@ -1,6 +1,6 @@
 ---
 lammps_version: 4 Jul 2026
-tags:
+tags: unstable
 date_generated: Tue Aug  4 08:59:37 2026
 epsilon: 2.5e-9
 skip_tests:
diff --git a/unittest/force-styles/tests/mol-pair-lj_class2_coul_long_cs.yaml b/unittest/force-styles/tests/mol-pair-lj_class2_coul_long_cs.yaml
index d156e44f984..29d9f5c784a 100644
--- a/unittest/force-styles/tests/mol-pair-lj_class2_coul_long_cs.yaml
+++ b/unittest/force-styles/tests/mol-pair-lj_class2_coul_long_cs.yaml
@@ -1,7 +1,7 @@
 ---
 lammps_version: 17 Feb 2022
 date_generated: Fri Mar 18 22:17:31 2022
-epsilon: 5e-12
+epsilon: 1e-9
 skip_tests:
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/mol-pair-lj_class2_coul_table_cs.yaml b/unittest/force-styles/tests/mol-pair-lj_class2_coul_table_cs.yaml
index e1993636a8e..fc51205dd5b 100644
--- a/unittest/force-styles/tests/mol-pair-lj_class2_coul_table_cs.yaml
+++ b/unittest/force-styles/tests/mol-pair-lj_class2_coul_table_cs.yaml
@@ -1,7 +1,7 @@
 ---
 lammps_version: 12 Jun 2025
 date_generated: Fri Jun 27 21:28:47 2025
-epsilon: 5e-12
+epsilon: 1e-9
 skip_tests:
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_coul_long_cs.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_coul_long_cs.yaml
index 2916da2fe63..9dda52006ce 100644
--- a/unittest/force-styles/tests/mol-pair-lj_cut_coul_long_cs.yaml
+++ b/unittest/force-styles/tests/mol-pair-lj_cut_coul_long_cs.yaml
@@ -1,7 +1,7 @@
 ---
 lammps_version: 17 Feb 2022
 date_generated: Fri Mar 18 22:17:31 2022
-epsilon: 2e-13
+epsilon: 2e-11
 skip_tests:
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_coul_table_cs.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_coul_table_cs.yaml
index 47f98a96005..1f2bf34a8d7 100644
--- a/unittest/force-styles/tests/mol-pair-lj_cut_coul_table_cs.yaml
+++ b/unittest/force-styles/tests/mol-pair-lj_cut_coul_table_cs.yaml
@@ -1,7 +1,7 @@
 ---
 lammps_version: 12 Jun 2025
 date_generated: Fri Jun 27 21:28:49 2025
-epsilon: 5e-13
+epsilon: 2e-11
 skip_tests:
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/mol-pair-lj_smooth_linear.yaml b/unittest/force-styles/tests/mol-pair-lj_smooth_linear.yaml
index 89bc17051cc..482352bf5a0 100644
--- a/unittest/force-styles/tests/mol-pair-lj_smooth_linear.yaml
+++ b/unittest/force-styles/tests/mol-pair-lj_smooth_linear.yaml
@@ -20,7 +20,7 @@ pair_coeff: ! |
   5 5  0.015  3.1
 extract: ! ""
 natoms: 29
-init_vdwl: 7466.114542713155
+init_vdwl: 749.2680284599468
 init_coul: 0
 init_stress: ! |2-
    2.1793943517585126e+03  2.1989124976263984e+03  4.6654116437861576e+03 -7.5956709427920396e+02  2.4748878452852320e+01  6.6651954873500767e+02
@@ -54,7 +54,7 @@ init_forces: ! |2
    27  5.1809791369511800e+01 -2.2705548670842322e+02  9.0849693244516942e+01
    28 -1.8041317714556408e+02  7.7534055022302738e+01 -1.2206961203464421e+02
    29  1.2861061471308315e+02  1.4952715208640333e+02  3.1216058453122045e+01
-run_vdwl: 7168.744708010245
+run_vdwl: 719.4742490603234
 run_coul: 0
 run_stress: ! |2-
    2.1330243778591253e+03  2.1547897736668579e+03  4.3976633892748978e+03 -7.3873489722118427e+02  4.1741192200028131e+01  6.2787933430487840e+02
diff --git a/unittest/formats/CMakeLists.txt b/unittest/formats/CMakeLists.txt
index c93bffa008b..b52fafe808d 100644
--- a/unittest/formats/CMakeLists.txt
+++ b/unittest/formats/CMakeLists.txt
@@ -117,6 +117,13 @@ target_link_libraries(test_dump_custom PRIVATE lammps GTest::GMock)
 add_test(NAME DumpCustom COMMAND test_dump_custom)
 set_tests_properties(DumpCustom PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}")
 
+if(PKG_KOKKOS)
+  add_executable(test_dump_kokkos_triclinic_pbc test_dump_kokkos_triclinic_pbc.cpp)
+  target_link_libraries(test_dump_kokkos_triclinic_pbc PRIVATE lammps GTest::GMock)
+  add_test(NAME DumpKokkosTriclinicPbc COMMAND test_dump_kokkos_triclinic_pbc)
+  set_tests_properties(DumpKokkosTriclinicPbc PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}")
+endif()
+
 add_executable(test_dump_cfg test_dump_cfg.cpp)
 target_link_libraries(test_dump_cfg PRIVATE lammps GTest::GMock)
 add_test(NAME DumpCfg COMMAND test_dump_cfg)
diff --git a/unittest/formats/test_dump_kokkos_triclinic_pbc.cpp b/unittest/formats/test_dump_kokkos_triclinic_pbc.cpp
new file mode 100644
index 00000000000..3f882a80924
--- /dev/null
+++ b/unittest/formats/test_dump_kokkos_triclinic_pbc.cpp
@@ -0,0 +1,158 @@
+/* ----------------------------------------------------------------------
+   Regression test for GitHub issues #4923 and #4940:
+   "dump_modify pbc yes" hands plain host copies of x, v and image to
+   Domain::pbc() and, for a triclinic box, to Domain::x2lamda() and
+   Domain::lamda2x().  The KOKKOS versions of those three functions work on
+   the Kokkos views instead, so they remapped the real atom data and left the
+   copies that are written to the dump file untouched.  The copies were then
+   wrapped against the lamda bounds [0,1) rather than the box bounds, which
+   moves atoms by up to a box length and increments the wrong image flags.
+
+   Wrapping an atom into the box must not move it, so the unwrapped position
+   is the same with and without "pbc yes".  Two dumps of the same timestep,
+   one with the remapping and one without, therefore have to write the same
+   unwrapped coordinates.  Comparing the two inside a single run keeps the
+   test independent of the KOKKOS backend and of the floating point precision
+   the package was compiled with, both of which the CI varies.  The atoms have
+   to have left the box before the dump for the difference to show up, so a
+   short run precedes it.
+------------------------------------------------------------------------- */
+
+#include "../testing/core.h"
+#include "../testing/utils.h"
+#include "info.h"
+#include "library.h"
+#include "utils.h"
+
+#include "fmt/format.h"
+#include "gmock/gmock.h"
+#include "gtest/gtest.h"
+
+#include <mpi.h>
+
+#include <algorithm>
+#include <string>
+#include <vector>
+
+using LAMMPS_NS::Info;
+using LAMMPS_NS::LAMMPS;
+using LAMMPS_NS::utils::split_words;
+
+namespace {
+
+// one line of the dump file: atom id and its unwrapped coordinates
+
+struct DumpAtom {
+    int id;
+    double x, y, z;
+};
+
+// read the atom block of a dump file, sorted by atom id
+
+std::vector<DumpAtom> read_dump(const std::string &path)
+{
+    std::vector<DumpAtom> atoms;
+    auto lines = read_lines(path);
+    std::size_t i = 0;
+    for (; i < lines.size(); ++i)
+        if (lines[i].rfind("ITEM: ATOMS", 0) == 0) break;
+    for (++i; i < lines.size(); ++i) {
+        auto words = split_words(lines[i]);
+        if (words.size() < 4) continue;
+        atoms.push_back({std::stoi(words[0]), std::stod(words[1]), std::stod(words[2]),
+                         std::stod(words[3])});
+    }
+    std::sort(atoms.begin(), atoms.end(),
+              [](const DumpAtom &a, const DumpAtom &b) { return a.id < b.id; });
+    return atoms;
+}
+
+}    // namespace
+
+TEST(DumpKokkosTriclinicPbc, pbc_yes_keeps_unwrapped_coords)
+{
+    if (!Info::has_package("KOKKOS")) GTEST_SKIP() << "KOKKOS package not available";
+    if (Info::has_accelerator_feature("KOKKOS", "api", "cuda") ||
+        Info::has_accelerator_feature("KOKKOS", "api", "hip") ||
+        Info::has_accelerator_feature("KOKKOS", "api", "sycl"))
+        GTEST_SKIP() << "KOKKOS GPU build needs a GPU, use a CPU-only preset";
+
+    // the serial backend refuses to start with more than one thread
+
+    const bool threaded = (Info::has_accelerator_feature("KOKKOS", "api", "openmp") ||
+                           Info::has_accelerator_feature("KOKKOS", "api", "pthreads"));
+    const char *nthreads = threaded ? "2" : "1";
+
+    const std::string plainfile = "dump_tric_pbc_plain.melt";
+    const std::string remapfile = "dump_tric_pbc_remap.melt";
+    delete_file(plainfile);
+    delete_file(remapfile);
+
+    LAMMPS::argv args = {"LAMMPS_test", "-log", "none", "-echo",    "none",
+                         "-screen",     "none", "-k",   "on",       "t",
+                         nthreads,      "-sf",  "kk"};
+
+    ::testing::internal::CaptureStdout();
+    auto *lmp = new LAMMPS(args, MPI_COMM_WORLD);
+    lmp->input->one("units lj");
+    lmp->input->one("atom_style atomic");
+    lmp->input->one("boundary p p p");
+    lmp->input->one("lattice fcc 0.8442");
+    lmp->input->one("region box prism 0 4 0 4 0 4 1.2 0.8 0.5");
+    lmp->input->one("create_box 1 box");
+    lmp->input->one("create_atoms 1 box");
+    lmp->input->one("mass 1 1.0");
+    lmp->input->one("pair_style lj/cut 2.5");
+    lmp->input->one("pair_coeff 1 1 1.0 1.0 2.5");
+    lmp->input->one("neighbor 0.3 bin");
+    lmp->input->one("velocity all create 2.0 12345");
+    lmp->input->one("fix 1 all nve");
+
+    // let the atoms drift out of the box, then dump the same timestep twice
+
+    lmp->input->one("run 20 post no");
+    lmp->input->one(fmt::format("dump plain all custom 1 {} id xu yu zu", plainfile));
+    lmp->input->one(fmt::format("dump remap all custom 1 {} id xu yu zu", remapfile));
+    lmp->input->one("dump_modify remap pbc yes");
+    lmp->input->one("run 0 post no");
+    lmp->input->one("undump plain");
+    lmp->input->one("undump remap");
+    delete lmp;
+    (void) ::testing::internal::GetCapturedStdout();
+
+    auto plain = read_dump(plainfile);
+    auto remap = read_dump(remapfile);
+
+    // the remapping is done on host copies in double precision, so the
+    // unwrapped coordinates have to agree to within rounding of the box
+    // lengths that were added and subtracted again
+
+    const double tol = 1.0e-9;
+    EXPECT_FALSE(plain.empty());
+    ASSERT_EQ(plain.size(), remap.size());
+    for (std::size_t i = 0; i < plain.size(); ++i) {
+        ASSERT_EQ(plain[i].id, remap[i].id);
+        EXPECT_NEAR(plain[i].x, remap[i].x, tol) << "atom " << plain[i].id;
+        EXPECT_NEAR(plain[i].y, remap[i].y, tol) << "atom " << plain[i].id;
+        EXPECT_NEAR(plain[i].z, remap[i].z, tol) << "atom " << plain[i].id;
+    }
+
+    delete_file(plainfile);
+    delete_file(remapfile);
+}
+
+int main(int argc, char **argv)
+{
+    MPI_Init(&argc, &argv);
+    ::testing::InitGoogleMock(&argc, argv);
+    const int rv = RUN_ALL_TESTS();
+
+    // finalize the KOKKOS package explicitly: otherwise Kokkos is torn down by
+    // static destructors at program exit, leading to segfaults in some cases
+    // same workaround as the force-style and FFT3d test drivers
+
+    lammps_kokkos_finalize();
+
+    MPI_Finalize();
+    return rv;
+}
diff --git a/unittest/utils/test_sprintf.cpp b/unittest/utils/test_sprintf.cpp
index 7d3be59ba10..238881c240e 100644
--- a/unittest/utils/test_sprintf.cpp
+++ b/unittest/utils/test_sprintf.cpp
@@ -312,3 +312,208 @@ TEST(Sprintf, oversize_output)
     ASSERT_EQ((int) text.size(), 2002);
     ASSERT_THAT(text, Eq('<' + big + '>'));
 }
+
+// these test the validation of user provided format strings that are
+// passed to utils::sprintf() and other printf() style functions
+
+using utils::FmtArg;
+
+TEST(CheckFormat, accept_float)
+{
+    for (const auto *fmt : {"%g", "%e", "%f", "%G", "%20.15g", "%-15.8e", "%+8.3f", "%08.4f",
+                            "% .6g", "%#g", "%.0f", "%La", "%lf", "[%g]", "x = %g", "%g\n"})
+        ASSERT_THAT(utils::check_format(fmt, FmtArg::FLOAT), Eq("")) << "format: " << fmt;
+}
+
+TEST(CheckFormat, accept_integer)
+{
+    for (const auto *fmt : {"%d", "%i", "%8d", "%-8d", "%08d", "%+d", "%.5d", "%x", "%X", "%o",
+                            "%u", "%ld", "%lld", "%zd", "id=%d", "%d\n"})
+        ASSERT_THAT(utils::check_format(fmt, FmtArg::INTEGER), Eq("")) << "format: " << fmt;
+}
+
+TEST(CheckFormat, accept_bigint)
+{
+    // integer conversions are interchangeable, the width is fixed up later
+    for (const auto *fmt : {"%d", "%ld", "%lld", "%20d"})
+        ASSERT_THAT(utils::check_format(fmt, FmtArg::BIGINT), Eq("")) << "format: " << fmt;
+}
+
+TEST(CheckFormat, accept_string)
+{
+    for (const auto *fmt : {"%s", "%-8s", "%.4s", "<%s>"})
+        ASSERT_THAT(utils::check_format(fmt, FmtArg::STRING), Eq("")) << "format: " << fmt;
+}
+
+TEST(CheckFormat, percent_literal_is_not_a_conversion)
+{
+    ASSERT_THAT(utils::check_format("%g%%", FmtArg::FLOAT), Eq(""));
+    ASSERT_THAT(utils::check_format("100%% done", std::vector<FmtArg>{}), Eq(""));
+    ASSERT_THAT(utils::check_format("%%%d", FmtArg::INTEGER), Eq(""));
+}
+
+TEST(CheckFormat, literal_text_is_valid)
+{
+    // a format string need not use all values, and need not have any
+    // conversion at all: printf() ignores the surplus arguments
+    ASSERT_THAT(utils::check_format("plain text", std::vector<FmtArg>{}), Eq(""));
+    ASSERT_THAT(utils::check_format("", std::vector<FmtArg>{}), Eq(""));
+    ASSERT_THAT(utils::check_format("plain text", FmtArg::FLOAT), Eq(""));
+    ASSERT_THAT(utils::check_format("x", FmtArg::INTEGER), Eq(""));
+    ASSERT_THAT(utils::check_format("", FmtArg::BIGINT), Eq(""));
+    ASSERT_THAT(utils::check_format("%g", {FmtArg::FLOAT, FmtArg::FLOAT}), Eq(""));
+    ASSERT_THAT(utils::check_format("just text", {FmtArg::FLOAT, FmtArg::STRING}), Eq(""));
+}
+
+TEST(CheckFormat, accept_char_conversion)
+{
+    // %c consumes an int and is harmless for one
+    ASSERT_THAT(utils::check_format("%c", FmtArg::INTEGER), Eq(""));
+    ASSERT_THAT(utils::check_format("%-3c", FmtArg::INTEGER), Eq(""));
+    // but there is no valid length modifier to make it consume a bigint
+    ASSERT_THAT(utils::check_format("%c", FmtArg::BIGINT),
+                Eq("conversion 1 of '%c' cannot be used for large integer values"));
+    ASSERT_THAT(utils::adjust_format("%c", FmtArg::INTEGER), Eq("%c"));
+}
+
+TEST(CheckFormat, reject_type_mismatch)
+{
+    // this is the case that silently produced garbage before
+    ASSERT_THAT(utils::check_format("%d", FmtArg::FLOAT), StartsWith("conversion 1"));
+    ASSERT_THAT(utils::check_format("%s", FmtArg::FLOAT), StartsWith("conversion 1"));
+    ASSERT_THAT(utils::check_format("%x", FmtArg::FLOAT), StartsWith("conversion 1"));
+    ASSERT_THAT(utils::check_format("%g", FmtArg::INTEGER), StartsWith("conversion 1"));
+    ASSERT_THAT(utils::check_format("%f", FmtArg::BIGINT), StartsWith("conversion 1"));
+    ASSERT_THAT(utils::check_format("%s", FmtArg::INTEGER), StartsWith("conversion 1"));
+    ASSERT_THAT(utils::check_format("%d", FmtArg::STRING), StartsWith("conversion 1"));
+}
+
+TEST(CheckFormat, mismatch_message_is_informative)
+{
+    ASSERT_THAT(utils::check_format("%d", FmtArg::FLOAT),
+                Eq("conversion 1 of '%d' formats integer values, "
+                   "but floating-point values are provided"));
+}
+
+TEST(CheckFormat, reject_surplus_conversions)
+{
+    // these would consume arguments that are never passed
+    ASSERT_THAT(utils::check_format("%g %g", FmtArg::FLOAT),
+                Eq("'%g %g' has 2 conversion(s) but only 1 value(s) are provided"));
+    // this slipped past the regular expression check for immediate variables
+    ASSERT_THAT(utils::check_format("%.3f%d", FmtArg::FLOAT),
+                StartsWith("'%.3f%d' has 2 conversion(s)"));
+    ASSERT_THAT(utils::check_format("%g", std::vector<FmtArg>{}),
+                StartsWith("'%g' has 1 conversion(s)"));
+}
+
+TEST(CheckFormat, reject_malformed)
+{
+    ASSERT_THAT(utils::check_format("%", FmtArg::FLOAT), StartsWith("incomplete conversion"));
+    ASSERT_THAT(utils::check_format("%g %", {FmtArg::FLOAT}), StartsWith("incomplete conversion"));
+    ASSERT_THAT(utils::check_format("%12.4", FmtArg::FLOAT), StartsWith("incomplete conversion"));
+    ASSERT_THAT(utils::check_format("%y", FmtArg::FLOAT), StartsWith("unsupported conversion"));
+    // %n writes through a pointer argument and must never be accepted
+    ASSERT_THAT(utils::check_format("%n", FmtArg::FLOAT), StartsWith("unsupported conversion"));
+    // '*' consumes an extra argument
+    ASSERT_THAT(utils::check_format("%*g", FmtArg::FLOAT), StartsWith("variable field width"));
+    ASSERT_THAT(utils::check_format("%.*g", FmtArg::FLOAT), StartsWith("variable precision"));
+    // a length modifier on a string conversion changes the argument type
+    ASSERT_THAT(utils::check_format("%ls", FmtArg::STRING), StartsWith("unsupported length"));
+}
+
+TEST(CheckFormat, multiple_conversions)
+{
+    // whole line format for dump atom without image flags
+    const std::vector<FmtArg> line = {FmtArg::BIGINT, FmtArg::INTEGER, FmtArg::FLOAT,
+                                      FmtArg::FLOAT, FmtArg::FLOAT};
+    ASSERT_THAT(utils::check_format("%d %d %g %g %g", line), Eq(""));
+    ASSERT_THAT(utils::check_format("%ld %d %20.15g %20.15g %20.15g", line), Eq(""));
+    // printing only the leading values is allowed
+    ASSERT_THAT(utils::check_format("%d %d %g %g", line), Eq(""));
+    ASSERT_THAT(utils::check_format("%d %d %g %g %g %g", line),
+                StartsWith("'%d %d %g %g %g %g' has 6 conversion(s)"));
+    ASSERT_THAT(utils::check_format("%d %g %g %g %d", line), StartsWith("conversion 2"));
+    // dump xyz passes the element name as a string
+    ASSERT_THAT(utils::check_format("%s %g %g %g",
+                                    {FmtArg::STRING, FmtArg::FLOAT, FmtArg::FLOAT, FmtArg::FLOAT}),
+                Eq(""));
+}
+
+TEST(CheckFormat, conversions_are_classified_in_order)
+{
+    // each conversion must be matched against the value in its own position
+    ASSERT_THAT(utils::check_format("%d %g %s", {FmtArg::INTEGER, FmtArg::FLOAT, FmtArg::STRING}),
+                Eq(""));
+    ASSERT_THAT(utils::check_format("%d %g %s", {FmtArg::INTEGER, FmtArg::STRING, FmtArg::FLOAT}),
+                StartsWith("conversion 2"));
+    ASSERT_THAT(utils::check_format("%s %g %d", {FmtArg::INTEGER, FmtArg::FLOAT, FmtArg::STRING}),
+                StartsWith("conversion 1"));
+    // the c conversion belongs to the integer group
+    ASSERT_THAT(utils::check_format("id %d = %c", {FmtArg::INTEGER, FmtArg::INTEGER}), Eq(""));
+    // a %% sequence is literal text and consumes no value
+    ASSERT_THAT(utils::check_format("100%% done", std::vector<FmtArg>{}), Eq(""));
+    ASSERT_THAT(utils::check_format("%d%% of %d", {FmtArg::INTEGER, FmtArg::INTEGER}), Eq(""));
+}
+
+TEST(AdjustFormat, bigint_length_modifier)
+{
+    // the resulting format must print a bigint value correctly
+    constexpr bigint big = 123456789012345;
+    for (const auto *fmt : {"%d", "%8d", "id=%d", "%-10d", "%ld", "%.5d", "%d\n"}) {
+        auto adjusted = utils::adjust_format(fmt, FmtArg::BIGINT);
+        auto text     = utils::sprintf(adjusted, big);
+        ASSERT_THAT(text, ::testing::HasSubstr("123456789012345"))
+            << "format: " << fmt << " adjusted: " << adjusted;
+    }
+}
+
+TEST(AdjustFormat, uses_platform_length_modifier)
+{
+    // int64_t is "long int" on LP64 and "long long int" on LLP64, so the
+    // length modifier must come from PRId64 rather than being hardcoded
+    ASSERT_THAT(utils::adjust_format("%d", FmtArg::BIGINT), Eq(std::string("%") + PRId64));
+    ASSERT_THAT(utils::adjust_format("%d", FmtArg::BIGINT), Eq(BIGINT_FORMAT));
+    // and the result must actually round-trip a value that needs all 64 bits
+    ASSERT_THAT(utils::sprintf(utils::adjust_format("%d", FmtArg::BIGINT), MAXBIGINT),
+                Eq(std::to_string(MAXBIGINT)));
+}
+
+TEST(AdjustFormat, preserves_surrounding_text)
+{
+    // find('d') used to mangle these into "illd=%d" and "%llld"
+    ASSERT_THAT(utils::adjust_format("id=%d", FmtArg::BIGINT),
+                Eq(std::string("id=") + BIGINT_FORMAT));
+    ASSERT_THAT(utils::adjust_format("%ld", FmtArg::BIGINT), Eq(BIGINT_FORMAT));
+    ASSERT_THAT(utils::adjust_format("%d %d", {FmtArg::BIGINT, FmtArg::BIGINT}),
+                Eq(std::string(BIGINT_FORMAT) + " " + BIGINT_FORMAT));
+}
+
+TEST(AdjustFormat, int_strips_length_modifier)
+{
+    ASSERT_THAT(utils::adjust_format("%ld", FmtArg::INTEGER), Eq("%d"));
+    ASSERT_THAT(utils::adjust_format("%8lld", FmtArg::INTEGER), Eq("%8d"));
+    ASSERT_THAT(utils::sprintf(utils::adjust_format("%5d", FmtArg::INTEGER), 42), Eq("   42"));
+}
+
+TEST(AdjustFormat, leaves_other_types_alone)
+{
+    ASSERT_THAT(utils::adjust_format("%20.15g", FmtArg::FLOAT), Eq("%20.15g"));
+    ASSERT_THAT(utils::adjust_format("%-8s", FmtArg::STRING), Eq("%-8s"));
+    // a format that does not match is returned unchanged
+    ASSERT_THAT(utils::adjust_format("%g", FmtArg::BIGINT), Eq("%g"));
+    ASSERT_THAT(utils::adjust_format("bogus %", FmtArg::BIGINT), Eq("bogus %"));
+}
+
+TEST(AdjustFormat, mixed_line_format)
+{
+    // dump atom with image flags: tagint, int, 3 doubles, 3 ints
+    const std::vector<FmtArg> line = {FmtArg::BIGINT, FmtArg::INTEGER, FmtArg::FLOAT,
+                                      FmtArg::FLOAT,  FmtArg::FLOAT,   FmtArg::INTEGER,
+                                      FmtArg::INTEGER, FmtArg::INTEGER};
+    auto adjusted = utils::adjust_format("%d %d %g %g %g %d %d %d", line);
+    ASSERT_THAT(adjusted, Eq(std::string(BIGINT_FORMAT) + " %d %g %g %g %d %d %d"));
+    // a format that uses only the leading values is adjusted the same way
+    adjusted = utils::adjust_format("id=%d type=%d", line);
+    ASSERT_THAT(adjusted, Eq(std::string("id=") + BIGINT_FORMAT + " type=%d"));
+}