AttributeError while running MACE in LAMMPS with ML-IAP

[rajorshichat]

Hi,
I am trying to run MACE in LAMMPS with ML-IAP. Accordingly, I have followed the compilation instructions in the website. While the compilation was successful, I see the following error message when I try to start a simulation -

Traceback (most recent call last):
  File "mliap_unified_couple_kokkos.pyx", line 501, in mliap_unified_couple_kokkos.mliap_unified_connect_kokkos
  File "/gpfs/users/chattopadhyay/LAMMPS_MACE_NO_OMP/lib/python3.12/site-packages/torch/serialization.py", line 1097, in load
    return _load(
           ^^^^^^
  File "/gpfs/users/chattopadhyay/LAMMPS_MACE_NO_OMP/lib/python3.12/site-packages/torch/serialization.py", line 1526, in _load
    del torch._utils._thread_local_state.map_location
        ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
AttributeError: '_thread._local' object has no attribute 'map_location'
ERROR: Running mliappy unified module failure. (src/KOKKOS/mliap_unified_kokkos.cpp:248)
Last input line: pair_style mliap unified mace-mpa-0-medium.model-mliap_lammps.pt 0

The cmake command that I used to configure the system is as follows -

cmake -C kokkos-cuda.cmake -D CMAKE_CXX_COMPILER=$(which g++) -D CMAKE_BUILD_TYPE=Release
-D CMAKE_INSTALL_PREFIX=$(pwd) -D Kokkos_ARCH_ZEN2=ON -D Kokkos_ARCH_AMPERE80=ON 
-D BUILD_MPI=ON -D PKG_ML-IAP=ON -D PKG_ML-SNAP=ON -D MLIAP_ENABLE_PYTHON=ON 
-D PKG_PYTHON=ON -D BUILD_SHARED_LIBS=ON -D PKG_RIGID=ON -D PKG_MANYBODY=ON ../cmake

The version of CUDA is 12.6 whereas that of PyTorch is 2.4.1+cu121. I am running the simulations in a single NVIDIA A100-PCIE-40GB GPU card with the following command -

../lammps/build-mliap_no_omp/lmp -k on g 1 -sf kk -pk kokkos newton on neigh half -in in.input

I request you to kindly help me solve this issue. Thank you in advance for your suggestions.

[alinelena]

there is this line in readme

[PyTorch](https://pytorch.org/) >= 1.12 (training with float64 is not supported with PyTorch 2.1 but is supported with 2.2 and later, Pytorch 2.4.1 is not supported)

also in general installation is fiddly
in older versions I had to
python3 -m pip install Cython==3.1.1 but not in newer ones...

my build part

MPI_CXX=$(which mpicxx) cmake  -D CMAKE_INSTALL_PREFIX=$install \
        -D CMAKE_CXX_COMPILER=$src/lib/kokkos/bin/nvcc_wrapper   \
        -B$build   -S $src/cmake \
        -D CMAKE_BUILD_TYPE=Release     \
        -D BUILD_MPI=yes     -D BUILD_OMP=yes    \
        -D BUILD_SHARED_LIBS=yes     \
        -D LAMMPS_EXCEPTIONS=yes     \
        -D PKG_KOKKOS=yes  \
        -D Kokkos_ENABLE_CUDA=yes   \
        -D Kokkos_ARCH_ZEN2=yes  \
        -D Kokkos_ARCH_AMPERE80=yes   \
        -D Kokkos_ENABLE_SERIAL=yes \
        -D Kokkos_ENABLE_OPENMP=yes    \
        -D Kokkos_ENABLE_DEBUG=no     \
        -D Kokkos_ENABLE_DEBUG_BOUNDS_CHECK=no   \
        -D Kokkos_ENABLE_CUDA_UVM=no \
        -D PKG_ML-IAP=yes \
        -D Kokkos_ENABLE_AGGRESSIVE_VECTORIZATION=ON \
        -D MLIAP_ENABLE_PYTHON=yes \
        -D PKG_ML-SNAP=yes   \
        -D PKG_REPLICA=yes   \
        -D PKG_EXTRA-FIX=yes \
        -D PKG_PYTHON=yes  -D CMAKE_CXX_STANDARD=20

cmake --build $build -- -j$1
cmake --install $build 
cd $build
make install-python

where $build, $install and $src are variables indicating where to build where to install and where is the lammps source.