LAMMPS¶
LAMMPS is a classical molecular dynamics code with a focus on materials modeling. It's an acronym for Large-scale Atomic/Molecular Massively Parallel Simulator. LAMMPS has potentials for solid-state materials (metals, semiconductors) and soft matter (biomolecules, polymers) and coarse-grained or mesoscopic systems. It can be used to model atoms or, more generically, as a parallel particle simulator at the atomic, meso, or continuum scale. See LAMMPS Features for a detailed overview.
Running¶
We provide two versions of LAMMPS, one with the kokkos package enabled, and one with the GPU packaged enabled. These can be loaded as follows:
or
Warning
LAMMPS is built with GPU-aware MPI. Make sure to set MPICH_GPU_SUPPORT_ENABLED=1 when running LAMMPS.
Building from source¶
The LAMMPS uenv provides all the dependencies required to build LAMMPS from source. You can follow these steps to build LAMMPS from source:
# Start uenv and load develop view
uenv start --view develop-kokkos <LAMMPS_UENV> # or uenv start --view develop-gpu <LAMMPS_UENV>, if building using the GPU package
# cd to LAMMPS source directory
cd <PATH_TO_LAMMPS_SOURCE>
# CMake
mkdir build && cd build
cmake -C ../cmake/presets/kokkos-cuda.cmake ../cmake/ -DKokkos_ENABLE_IMPL_CUDA_MALLOC_ASYNC=OFF -DKokkos_ARCH_NATIVE=ON -DKokkos_ARCH_HOPPER90=ON -DKokkos_ARCH_PASCAL60=OFF
cmake --build . --parallel 32