MolSim GroupB

Build Instructions

Build and run (CLI)

From the project root execute the following commands in that order:

mkdir build && cd build
cmake -G Ninja -DCMAKE_BUILD_TYPE=Release -DBUILD_DOC=ON -DENABLE_VTK_OUTPUT=ON -DVTK_DIR=/usr/local/vtk/lib/cmake/vtk-9.5 ..
cmake --build .
cmake --build . --target doc_doxygen
./MolSim ../input/eingabe-collision.txt 5 0.0002 file info P:OFF

Run with CLion

• Open the local CMake configurations
• Edit the MolSim CMake Application:

  Target: MolSim
  Executable: MolSim
  Program arguments: input/eingabe-sonne.txt # any valid input file
  Working directory: $ProjectFileDir$ (the project root containing input/ and src/)

When using VTK output, follow these steps:

• Open CMake settings in File>Settings>Build, Execution, Deployment>CMake
• Add -DENABLE_VTK_OUTPUT=ON to the CMake options field
• Now you can run the MolSim Application using CMake

Simulation

Legacy .txt mode:

     "./MolSim filename t_end delta_t [file | benchmark] [off | error | debug | trace | info] [P:OFF | "
        "P:ON]"
        

YAML mode:

     "YAML mode: ./MolSim filename [file | benchmark] [off | error | debug | trace | info] [linked | direct]"

You will find the generated output files under build/output

Utility

In scripts/ you can find a clang-format-project.sh, used run clang format on the entire project and rebuild.sh and rebuild-yaml.sh, which can be used to recompile, build and run the project code cleanly.

Benchmarks

You can find optimized benchmark scripts in the scripts/ directory. Be aware that they require root privileges to run. Inspect the scripts to be aware of the configurations.

Findings

Runtime comparison (seconds per iteration) for direct and linked-cell calculation of the Lennard-Jones-Potential: