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Using LAMMPS Software#

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 and Swift at the time of this page being published is the 23Jun22 version. The following packages have been installed in this version: asphere, body, bocs, class2, colloid, dielectric, diffraction, dipole, dpd-basic, drude, eff, electrode, extra-fix, extra-pair, fep, granular, h5md, intel, interlayer, kspace, manifold, manybody, mc, meam, misc, molecule, mpiio, openmp, opt, python, phonon, qep, qmmm, reaction, reaxff, replica, rigid, shock, spin, voronoi.

Sample Slurm Script#

A sample Slurm script for LAMMPS is given below:

Sample Slurm script
#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/20220623 

srun -n 144 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.

Additional Resources#

For instructions on running LAMMPS with OpenMP, see the HPC Github code repository.


If you need other packages, please contact us.