Lammps

Introduction

Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) is a software application designed for molecular dynamics simulations. It has potentials for solid-state materials (metals, semiconductor), soft matter (biomolecules, polymers) and coarse-grained or mesoscopic systems. It can be used to model atoms or, more generically, as a parallel particle simulator at the atomic, meso, or continuum scale. For more information, please check: NGC: https://ngc.nvidia.com/catalog/containers/hpc:lammps

Versions

  • 10Feb2021

  • 15Jun2020

  • 24Oct2018

  • 29Oct2020

Commands

  • lmp

  • mpirun

Module

You can load the modules by:

module load ngc
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 myallocation     # Allocation name
#SBATCH -t 1:00:00
#SBATCH -N 1
#SBATCH -n 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 ngc lammps