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Using LAMMPS Software on the Eagle System

Learn how to use LAMMPS software—an open-source, classical molecular dynamics program designed for massively parallel systems. It is distributed by Sandia National Laboratories.

LAMMPS has numerous built-in potentials for simulations of solid-state, soft matter, and coarse-grained systems. It can be run on a single processor or in parallel using MPI. To learn more, see the LAMMPS website

The most recent version of LAMMPS on Eagle is the 03Mar20 version. The following packages have been installed in this version: asphere, class2, kspace, manybody, misc, molecule, mpiio, opt, replica, rigid,  mc, qeq, body, colloid, dipole, python, granular, shock, user-dpd, user-drude, user-fep, user-omp, user-intel, user-qmmm, user-reaxc, user-misc, user-meamc, voronoi, user-tally. 

Sample Slurm Script

A sample slurm script for LAMMPS is given here:

#!/bin/bash
#SBATCH --time=48:00:00
#SBATCH --nodes=4
#SBATCH --job-name=lammps_test
#SBATCH --output=std.out
#SBATCH --error=std.err

module purge
module load lammps/20190807
cd $SLURM_SUBMIT_DIR

srun -n 144 lmp -in lmp.in -l lmp.out

where "lmp.inp" is the input and "lmp.out" is the output. This runs LAMMPS using four nodes with 144 cores. 

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If you need other packages, please contact us.