What is LAMMPS?

LAMMPS stands for Large-scale Atomic/Molecular Massively Parallel Simulator. It is a classical molecular dynamics simulation code that models an ensemble of particles in a liquid, solid, or gaseous state. It has potentials for soft materials (biomolecules, polymers) and solid-state materials (metals, semiconductors) 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. It can be run on either single processors or in parallel using message-passing techniques and a spatial-decomposition of the simulation domain.

LAMMPS is designed to be easy to modify or extend with new capabilities, such as new force field, interatmoic potential, atom types, boundary conditions, or diagnostics.

To get start, user can read the LAMMPS examples provided under /share1/lammps/sample. A sample SLURM script is available at /share1/lammps/slurm-lammps_cpu.cmd.

Using LAMMPS on HPC system

To setup required environment variables for LAMMPS,  please use following command:

System LAMMPS version Command
HPC2021 CPU only module load lammps
CPU + GPU module load cuda lammps

There is a sample SLURM script at /share1/lammps/sample/slurm-lammps_gpu.cmd where instructions for GPU-enabled may be found.

Additional Information

Official LAMMPS website: http://lammps.sandia.gov/

LAMMPS online documentation: http://lammps.sandia.gov/doc/Manual.html

LAMMPS Tutorials: http://lammps.sandia.gov/tutorials.html