LAMMPS WWW Site - LAMMPS Documentation - LAMMPS Commands

#

### LAMMPS Documentation

(15 Jan 2010 version of LAMMPS)

LAMMPS stands for Large-scale Atomic/Molecular Massively Parallel Simulator.

LAMMPS is a classical molecular dynamics simulation code designed to run efficiently on parallel computers. It was developed at Sandia National Laboratories, a US Department of Energy facility, with funding from the DOE. It is an open-source code, distributed freely under the terms of the GNU Public License (GPL).

The primary developers of LAMMPS are Steve Plimpton, Paul Crozier, and Aidan Thompson who can be contacted at sjplimp,pscrozi,athomps at sandia.gov. The LAMMPS WWW Site at http://lammps.sandia.gov has more information about the code and its uses.

The LAMMPS documentation is organized into the following sections. If you find errors or omissions in this manual or have suggestions for useful information to add, please send an email to the developers so we can improve the LAMMPS documentation.

Once you are familiar with LAMMPS, you may want to bookmark this page at Section_commands.html#comm since it gives quick access to documentation for all LAMMPS commands.

PDF file of the entire manual, generated by htmldoc

IMPORTANT NOTE: If you browse the LAMMPS HTML doc pages from the LAMMPS WWW site, then they describe the most current, fully-patched version of LAMMPS, which has changed after the date listed above. These additions are described on this page. If you browse the HTML doc pages from the doc directory of the tarball you downloaded, then they will describe that tarball, whether it was the original version for the date listed above, or an upgraded tarball including features up to the date you downloaded it, again as described on this page. When the tarball unpacks, it will contain the date that corresponds to which version you downloaded. The PDF file described above is not regenerated for every patch, so it always corresponds to the original version with the date listed above.

1. Introduction
   1.1 What is LAMMPS
   1.2 LAMMPS features
   1.3 LAMMPS non-features
   1.4 Open source distribution
   1.5 Acknowledgments and citations
2. Getting started
   2.1 What's in the LAMMPS distribution
   2.2 Making LAMMPS
   2.3 Making LAMMPS with optional packages
   2.4 Building LAMMPS as a library
   2.5 Running LAMMPS
   2.6 Command-line options
   2.7 Screen output
   2.8 Running on GPUs
   2.9 Tips for users of previous versions
3. Commands
   3.1 LAMMPS input script
   3.2 Parsing rules
   3.3 Input script structure
   3.4 Commands listed by category
   3.5 Commands listed alphabetically
4. How-to discussions
   4.1 Restarting a simulation
   4.2 2d simulations
   4.3 CHARMM and AMBER force fields
   4.4 Running multiple simulations from one input script
   4.5 Parallel tempering
   4.6 Granular models
   4.7 TIP3P water model
   4.8 TIP4P water model
   4.9 SPC water model
   4.10 Coupling LAMMPS to other codes
   4.11 Visualizing LAMMPS snapshots
   4.12 Non-orthogonal simulation boxes
   4.13 NEMD simulations
   4.14 Extended spherical and aspherical particles
   4.15 Output from LAMMPS (thermo, dumps, computes, fixes, variables)
   4.16 Thermostatting, barostatting, and compute temperature
   4.17 Walls
5. Example problems
6. Performance & scalability
7. Additional tools
8. Modifying & Extending LAMMPS
9. Errors
   9.1 Common problems
   9.2 Reporting bugs
   9.3 Error & warning messages
10. Future and history
    10.1 Coming attractions
    10.2 Past versions