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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.
Last updated: 05 May 2017
