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LAMMPS

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General Description

LAMMPS is a classical molecular dynamics code, which stands for Large-scale Atomic/Molecular Massively Parallel Simulator. It has potentials for soft materials (biomolecules, polymers) and solid-state materials (metals, semiconductors) and coarse-grained systems. It can be used to model atoms or, more generically, as a parallel particle simulator at the mesoscale or continuum levels.

Basic Usage

A sample LAMMPS submission script is as follows:

#!/bin/csh

#$ -M netid@nd.edu	# Email address for job notification
#$ -m abe		# Send mail when job begins, ends and aborts
#$ -pe mpi-24 24	# Specify parallel environment and legal core size
#$ -q long		# Specify queue
#$ -N job_name	        # Specify job name

module load lammps	# Required modules

mpiexec -n $NSLOTS lmp_linux < in.dat  

Further information

Visit the official website: LAMMPS