Lammps

Installed versions

Resource	Version
Dardel/cpe23.12	2Aug2023

General information

Lammps is a molecular dynamics simulator which can model particles at various scales and is distributed by Sandia National Laboratories. For more information see the LAMMPS homepage.

How to use

The LAMMPS module can be loaded with

ml PDC/<version>
ml lammps/2Aug2023-cpeGNU-23.12

This will add the LAMMPS bin directory to your PATH, so that LAMMPS can be started with the command lmp_mpi or lmp_omp. Below is an example batch script for a LAMMPS job:

#!/bin/bash

# time allocation
#SBATCH -A snicYYYY-X-XX
# name of this job
#SBATCH -J lammps
# wall time for this job
#SBATCH -t 01:00:00
# partition for this job
#SBATCH -p main

# number of nodes
#SBATCH --nodes=2
# number of MPI processes per node
#SBATCH --ntasks-per-node=128

ml PDC/<version>
ml lammps/2Aug2023-cpeGNU-23.12

# Run with the file infile as input and write to outfile
srun lmp < infile > outfile

This will run LAMMPS (lmp) with 256 cores (2 nodes), and will read the input specified in infile and write to outfile in the directory the job was submitted. Submit the batch script with the sbatch command, see also the How to run jobs.

More information

For more information, refer to the LAMMPS manual.