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:
If you have problems in compiling LAMMPS, please contact firstname.lastname@example.org.
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
- LAMMPS home page: https://lammps.sandia.gov/
Last edited Fri Aug 28 2020