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LAMMPS

LAMMPS = Large-scale Atomic/Molecular Massively Parallel Simulator

LAMMPS is a classical molecular dynamics code designed for simulating molecular and atomic systems on parallel computers using spatial-decomposition techniques. It runs on any parallel platform that supports F90 and the MPI message-passing library or on single-processor workstations.

Features of the current version (LAMMPS 2001) include:

For users of previous versions of LAMMPS, the newest version is written in F90 to take advantage of dynamic memory allocation. This means the user does not have to fiddle with parameter settings and re-compile the code so often for different problems. This enhancment means there are new rules for the ordering of commands in a LAMMPS input script, as well as a few new commands to guide the memory allocator. Users should read the beginning sections of the input_commands file for an explanation.

More details about the code can be found here, in the HTML-based documentation. These two papers describe the parallel algorithms used in the code:

S. J. Plimpton, R. Pollock, M. Stevens, "Particle-Mesh Ewald and rRESPA for Parallel Molecular Dynamics Simulations", in Proc of the Eighth SIAM Conference on Parallel Processing for Scientific Computing, Minneapolis, MN, March 1997.

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

LAMMPS was originally developed as part of a 5-way CRADA collaboration between 3 industrial partners (Cray Research, Bristol-Myers Squibb, and Dupont) and 2 DoE laboratories (Sandia National Laboratories and Lawrence Livermore National Laboratories).

The primary author of LAMMPS is Steve Plimpton, but others have written or worked on significant portions of the code:

Other CRADA partners involved in the design and testing of LAMMPS are

LAMMPS is freely available under the terms of a simple license agreement that allows you to use it for your own purposes, but not to distribute it further. If you have questions about LAMMPS or would like a copy of the license agreement, please contact me.

Steve Plimpton, Sandia National Labs
sjplimp@cs.sandia.gov
www.cs.sandia.gov/~sjplimp
(505) 845-7873
Dept 9221, MS 1111
Sandia National Labs
Albuquerque, NM 87185-1111

More Information about LAMMPS

  • Basics
  • how to make, run, and test LAMMPS with the example problems
  • Input Commands
  • a complete listing of input commands used by LAMMPS
  • Data Format
  • the data file format used by LAMMPS
  • Force Fields
  • the equations LAMMPS uses to compute force-fields
  • Units
  • the input/output and internal units for LAMMPS variables
  • History
  • a brief timeline of features added to LAMMPS
  • Deficiencies
  • features LAMMPS does not (yet) have