Overview
  1. 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. LAMMPS runs on single processors or in parallel using message-passing techniques and a spatial-decomposition of the simulation domain. The code is designed to be easy to modify or extend with new functionality. LAMMPS is distributed as an open source code under the terms of the GPL. The current version can be downloaded here. Links are also included to older F90/F77 versions. Periodic releases are also available on SourceForge. LAMMPS is distributed by Sandia National Laboratories, a US Department of Energy laboratory. The main authors of LAMMPS are listed on this page along with contact info and other contributors. Funding for LAMMPS development has come primarily from DOE (OASCR, OBER, ASCI, LDRD, Genomes-to-Life) and is acknowledged here.
  2. http://lammps.sandia.gov/

 

Running LAMMPS
  1. module load lammps. It has dependencies on bit/64intel/12.1.5.339,openmpi/1.6.1fftw/3.2.2
  2. Run lmp_openmpi to run, or via the sym link to lmp.
  3. Test data set to follow
  4. Note, as of 2013-03-20 this package has not been fully tested.

 

Licensing and Systems that have LAMMPS
  1. The program is under GPLv2
  2. Version installed is 2013-03-14 (release date) with openmpi support, and no additional packages.
  3. This package is known to also be installed at York, and possibly elsewhere

 

Further Information
  1. The build requires modification to sourcedir/src/MAKE/Makefile.openmpi to ensure that the the fftw library reference is updated to fftw3. An example is available in/apps/york/applications/lammps/2013-03-14/install-docs/Makefile.openmpi
  2. This version is for openmpi, as this is of more general use than a serial version.
  3. First point of contact should be the York help desk.