LAMMPS
LAMMPS is a Molecular Dynamics Simulator. More information can be found here
Available containers
| Name | sha256 | mpi | labels | descripion |
|---|---|---|---|---|
| Singularity.lammps-30Jul2021-intel-2021a.localimage.sif | 2d84cae20e9917c91778e7f8526859e5f9742959f46ca70357d60e93d50c4de5 | IntelMPI 2021a | pmi2 | benchmark |
Running the container
Example invocation of LAMMPS benchmark
# Note: $PLCR is base path of container repository and $CONT is the container filename
export I_MPI_PMI_LIBRARY=$PLCR/local/pmi2/libpmi2.so
cd $TMPDIR
wget https://www.lammps.org/inputs/in.lj.txt
srun --mpi=pmi2 --cpu-bind=cores singularity -s run -B $I_MPI_PMI_LIBRARY -B $PWD:/host_pwd --pwd /host_pwd $PLCR/images/$CONT lmp_pl -i in.lj.txt