LAMMPS

Description

LAMMPS website  

LAMMPS , Large-scale Atomic/Molecular Massively Parallel Simulator, is a molecular dynamic simulator that models an ensemble of particles in liquid, solid, or gaseous state. It is a open source software, written in C++ and developed at Sandia laboratory. It can be used to model atomic, polymeric, biological, metallic, granular, and coarse-grained systems using various force fields and boundary conditions.

Environment Modules

Run module spider LAMMPS to find out what environment modules are available for this application.

System Variables

• HPC_LAMMPS_DIR - installation directory
• HPC_LAMMPS_BIN - executable directory
• HPC_LAMMPS_LIB - library directory

Additional Information

To execute lammps binaries set up the appropriate environment variables and execute them with srun using the pmix level corresponding to the openmpi version used to build the binary. E.g. the command will look similar to

srun --mpi=pmix_v3 $LAMMPS -sf gpu -pk gpu 2 -var x 2 -var y 7 -var z 7 < in.$job

For standard or user-customized installations the fastest way is to use cmake.

Standard installation:

cd <install-dir>
tar xzf lammps-<version>.tar.gz
cd lammps-<version>

ml purge
ml cmake/<version> intel/<version> openmpi/<version>
ml list

mkdir build
cd build
cmake -D CMAKE_INSTALL_PREFIX=<target_lammps_dir> ../cmake
make -j8
make install

Using presets for customization - e.g. for a very rich set of packages:

cmake -D CMAKE_INSTALL_PREFIX=<target_lammps_dir> -C ../cmake/presets/all_on.cmake -C ../cmake/presets/nolib.cmake ../cmake

NGC containers downloaded and installed from NVIDIA GPU Cloud - Usage:

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ml purge
ml ngc-lammps
lmp <your_parameters>
OR (for a MPI run):
mpirun -n <#_of_processes> lmp <your_parameters>

Job Script Examples

See the LAMMPS_Job_Scripts page for LAMMPS job script examples.