lammps

Description

LAMMPS stands for Large-scale Atomic/Molecular Massively Parallel Simulator and is a classical molecular dynamics MD code.

Versions

• Bell: 2022.5.04

• Negishi: 2022.5.04

Module

You can load the modules by:

module load rocmcontainers
module load lammps

Example job

Warning

Using #!/bin/sh -l as shebang in the slurm job script will cause the failure of some biocontainer modules. Please use #!/bin/bash instead.

To run lammps on our clusters:

#!/bin/bash
#SBATCH -A gpu
#SBATCH -t 1:00:00
#SBATCH -N 1
#SBATCH -n 1
#SBATCH -c 8
#SBATCH --gpus-per-node=1
#SBATCH --job-name=lammps
#SBATCH --mail-type=FAIL,BEGIN,END
#SBATCH --error=%x-%J-%u.err
#SBATCH --output=%x-%J-%u.out

module --force purge
ml rocmcontainers lammps