Skip to content

LAMMPS

LAMMPS is a "Molecular Dynamics Simulator" which supports a wide variety of different force fields. CSC does not have a general purpose installation of LAMMPS, as each user typically needs a little bit customised version. Please read below how to create yours.

Available

  • Puhti: Instructions available for building
  • Mahti: Instructions available for building

License

LAMMPS is an open-source code, distributed freely under the terms of the GNU Public License (GPL).

Usage

First download the software. Please don't use the prebuilt binaries, but take a look at the instructions for configuring and compiling LAMMPS on Puhti or Mahti for optimal performance (and to include the packages you need) in here:

/appl/soft/chem/lammps/

Please compile in $TMPDIR and install in /projappl/<project code>. Consult these pages on how to create batch jobs on Puhti and on Mahti.

If you have problems in compiling LAMMPS, please contact servicedesk@csc.fi.

References

The following JCP paper is the canonical reference to use for citing LAMMPS. It describes the parallel spatial-decomposition, neighbor-finding, and communcation algorithms used in the code. Please also give the URL of the LAMMPS website in your paper, namely http://lammps.sandia.gov.

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

References to other methods used in LAMMPS can be found here

More information

Last edited Fri Aug 28 2020