Description

LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) is a molecular-dynamics code. The code is designed to be easy to modify or extend with new functionality. LAMMPS can run on a single core but is designed to be highly efficient running on a large number of cores in parallel using message-passing techniques and a spatial decomposition of the simulation domain. It solves systems ranging from single atoms through polymers and proteins to rigid collections of particles. A variety of force fields is supported.

Local support is not available. LAMMPS has documentation and tutorials at its Website. It has a large and active community of users; to search or join the mailing list see the instructions here.

Software Category: chem

For detailed information, visit the LAMMPS
website.

Available Versions

To find the available versions and learn how to load them, run:

module spider lammps

The output of the command shows the available LAMMPS
module versions.

For detailed information about a particular LAMMPS
module, including how to load the module, run the module spider command with the module’s full version label. For example:

module spider lammps/2Aug2023-cpu

Users may build their own versions of LAMMPS if they wish to use a different compiler and MPI combination, or to choose individual optional packages. Instructions are available at the LAMMPS Getting Started" page.

Example Slurm script

To run the system version of LAMMPS, a script similar to the following can be used. LAMMPS has many options so only the most basic is shown.

CPU

#!/bin/bash
#SBATCH --account=my_acct
#SBATCH --partition=parallel
#SBATCH --nodes=2
#SBATCH --ntasks-per-node=40
#SBATCH --time=3-00:00:00

module purge
module load goolf lammps/2Aug2023-cpu

srun lmp -in run.in.npt

GPU

#!/bin/bash
#SBATCH --account=my_acct
#SBATCH --partition=gpu
#SBATCH --gres=gpu:a100:2
#SBATCH --ntasks-per-node=2
#SBATCH --time=3-00:00:00

module purge
module load goolf lammps/2Aug2023

srun lmp -in run.in.npt