The LAMMPS molecular dynamics simulator

LAMMPS is a classical molecular dynamics code, and an acronym for Large-scale Atomic/Molecular Massively Parallel Simulator.

LAMMPS has potentials for solid-state materials (metals, semiconductors) and 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.

To access the default version of LAMMPS on the HEC, simply type the command:

module add lammps

To see what other versions of LAMMPS are currently available, type:

module avail lammps

For more details on the module command, see Using environment modules on the HEC.

A sample parallel batch job script for LAMMPS

LAMMPS batch jobs may be run by creating a batch job script (for example, called like the following, which will run on two 40-core compute nodes using an input file called in.wall.2d:

#$ -S /bin/bash

#$ -q parallel
#$ -l nodes=2
#$ -l node_type=40core192G

source /etc/profile
module add lammps


mpirun lmp-mpi -in in.wall.2d

The script is then submitted for running by typing:


Further Reading

Further information can be found on the following pages: