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lammps: LAMMPS: Large-scale Atomic/Molecular Massively Parallel Simulator

Overview of package

Package: lammps
Description: LAMMPS: Large-scale Atomic/Molecular Massively Parallel Simulator
For more information: https://lammps.sandia.gov/
Categories: MolecularDynamics
Chemistry
License: OpenSource (GPL)

General Usage

The Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) is a classical molecular dynamics code with a focus on materials modeling. LAMMPS has potentials for solid-state materials (metals, semiconductors) and soft matter (biomolecules, polymers) 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.

LAMMPS runs on single processors or in parallel using message-passing techniques and a spatial-decomposition of the simulation domain.

These builds use patch releases, not the stable releases; see https://github.com/spack/spack/pull/5342 for a detailed discussion of this.

This module will add the lmp command to your path.

In case you need to link against this library in your code, the following environmental variables have been defined:

  • $LAMMPS_ROOT has been set to the root of the lammps installation
  • $LAMMPS_LIBDIR points to the directory containing the libraries
  • $LAMMPS_INCDIR points to the directory containing the header files

You will probably wish to use these by adding the following flags to your compilation command (e.g. to CFLAGS in your Makefile):

  • -I$LAMMPS_INCDIR

and the following flags to your link command (e.g. LDFLAGS in your Makefile):

  • -L$LAMMPS_LIBDIR -Wl,-rpath,$LAMMPS_LIBDIR

Available versions by cluster

This section lists the available versions of the package lammpson the UMD HPC clusters.

Versions available on the Zaratan cluster

Version Module tags CPU(s) optimized for GPU ready?
20230802 20230802 icelake, zen2 Yes
20200721 20200721 zen Yes
20210310 20210310 zen2 Yes