LAMMPS

LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) is a classical molecular dynamics code. LAMMPS can model an ensemble of particles in a liquid, solid, or gaseous state. It can model atomic, polymeric, biological, metallic, or granular systems using a variety of force fields and boundary conditions.

If you use LAMMPS results in your published work, please cite:

S. J. Plimpton, Fast Parallel Algorithms for Short-Range Molecular Dynamics, J. Comp. Phys. 117, 1-19 (1995)

and include the URL of the LAMMPS website at http://lammps.sandia.gov.

Installed on Big Ben.

Big Ben version

The executable is /usr/local/packages/lammps.

Submit a batch job with the qsub command, including a line similar to:

pbsyod --small_pages  /usr/local/packages/lammps  -in in.peptide

where using the --small_pages flag to pbsyod can provide a performance boost, and in.peptide is the input file.

See an example script.

More example programs can be obtained by downloading the source from http://lammps.sandia.gov. The example programs and a brief explanation of each are in the examples subdirectory of the download tar file.

Other LAMMPS documentation

• See the LAMMPS home page at http://lammps.sandia.gov.

See also

• Other Computational Chemistry packages installed on PSC systems.