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.



More information

 A sample batch job script for LAMMPS

LAMMPS batch jobs may be run by creating a batch job control script (for example, called LAMMPS_job.com) like the following, which will submit the in.chain benchmark model to run on a single 16-core compute node:

#$ -S /bin/bash 

#$ -q parallel
#$ -l node_type=10Geth*
#$ -l nodes=1 

source /etc/profile 

module add lammps 

mpirun lmp-mpi < in.chain


The script is then submitted for running by typing:

  qsub LAMMPS_job.com

The above is an MPI-based parallel job script.