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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.


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


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


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:


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


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

  • 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

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Last edited Fri Aug 28 2020