Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS)

Overview

LAMMPS is a molecular dynamics simulator. It can be used to simulate both solid and soft matter at a large scale.

Availability

Cluster	Module/Version
BOSE	lammps/2Aug2023
BGSC	lammps-parallel/2020-03-03 lammps/2020-03-03

Note: You can simply use module load lammps or module load lammps-parallel to activate the most recently installed version of this software.

Sample Slurm Script

submit.sh

#!/bin/bash
# -- SLURM SETTINGS -- #
# [..] other settings here [..]

# The following settings are for the overall request to Slurm
#SBATCH --ntasks-per-node=32     # How many CPU cores do you want to request
#SBATCH --nodes=1                # How many nodes do you want to request

# -- SCRIPT COMMANDS -- #

# Load the needed modules
module load lammps  # Load LAMMPS
lmp -in my-file.in

Real Example

Has your research group used Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) in a project? Contact the HPC Team and we'd be glad to feature your work.

Citation

Please include the following citation in your papers to support continued development of Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS).

LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales, A. P. Thompson, H. M. Aktulga, R. Berger, D. S. Bolintineanu, W. M. Brown, P. S. Crozier, P. J. in 't Veld, A. Kohlmeyer, S. G. Moore, T. D. Nguyen, R. Shan, M. J. Stevens, J. Tranchida, C. Trott, S. J. Plimpton, Comp Phys Comm, 271 (2022) 10817.