Usage of LAMMPS on JURECA

LAMMPS is available on JURECA and can be used by loading the corresponding module. Currently LAMMPS is available in the Intel toolchain in combination with ParaStationMPI and IntelMPI:

Either:

module load Intel ParaStationMPI

or:

module load Intel IntelMPI

followed by

module load LAMMPS

The module provides access to the 'lammps' executable. This executable can then be used for calculations. A sample job script for LAMMPS might look like this:

#!/bin/bash -x
#SBATCH --nodes=1
#SBATCH --ntasks=24
#SBATCH --ntasks-per-node=24
#SBATCH --output=lammps-out.%j
#SBATCH --error=lammps-err.%j
#SBATCH --time=00:20:00

srun --exclusive -n 24 lammps < input.in > output.out

Where input.in and output.out should be replaced with the corresponding input and output files.

In the current stage, LAMMPS 31Mar2017 is installed.