LAMMPS Stable_17Nov2016

LAMMPS is a classical molecular dynamics code, and an acronym for Large-scale Atomic/Molecular Massively Parallel Simulator.

LAMMPS 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.

Accessing the software

There are three modules that can be loaded for this version of LAMMPS. One which is standard, the other which is standard plus the KOKKOS (for GPUs) package, and a third which uses Voro++ (for computing Voronoi tesselation). This is indicated by the name of the modulefile to load.

Standard:
$ module load LAMMPS/stable_17Nov2016

KOKKOS (GPU):
$ module load LAMMPS/stable_17Nov2016-kokkos

Voronoi:
$ module load LAMMPS/stable_17Nov2016-voronoi

An example command to include in your job script:

$ lmp -in <input_file>

Example: LAMMPS Job

An example can be found at ${BB_EXAMPLES}/LAMMPS/standard/sbatch.sh. The example can be copied to a test directory and submitted to the batch system using sbatch.

$ cp -r ${BB_EXAMPLES}/LAMMPS/standard ~/lammps-test
$ cd ~/lammps-test

Edit the sbatch.sh script according to your needs, then do:

$ sbatch sbatch.sh

Accessing Previous Versions

Wherever possible, previous versions of this application will be retained for continuity, especially for research projects that require a consistent version of the software throughout the project. Such versions, however, may be unsupported by IT Services or the applications vendor, and may be withdrawn at short or no notice if they can no longer run on the cluster - for example, essential operating system upgrades may be incompatible with old versions.

Previous versions of this application are recorded below:

Known Problems & Limitations

  • There are many packages that can be installed with LAMMPS. If there is one that you would like but it is not installed then contact the IT Service Desk.

Other Information

The Support Level for this application is An.

See the LAMMPS website for more information about this application.

The release notes detail the changes that have been made in this stable version of LAMMPS.

 


Last modified: 19 July 2017