LAMMPS Documentation
3 Mar 2020 version
LAMMPS stands for Large-scale Atomic/Molecular Massively Parallel Simulator.
LAMMPS is a classical molecular dynamics simulation code with a focus on materials modeling. It was designed to run efficiently on parallel computers. It was developed originally at Sandia National Laboratories, a US Department of Energy facility. The majority of funding for LAMMPS has come from the US Department of Energy (DOE). LAMMPS is an open-source code, distributed freely under the terms of the GNU Public License (GPL).
The LAMMPS website has a variety of information about the code. It includes links to an on-line version of this manual, a mailing list where users can post questions, and a GitHub site where all LAMMPS development is coordinated.
The content for this manual is part of the LAMMPS distribution. You can build a local copy of the Manual as HTML pages or a PDF file, by following the steps on the Manual build doc page. There is also a Developer.pdf document which gives a brief description of the basic code structure of LAMMPS.
Once you are familiar with LAMMPS, you may want to bookmark this page since it gives quick access to a doc page for every LAMMPS command.
User Documentation
- 1. Introduction
- 2. Install LAMMPS
- 3. Build LAMMPS
- 3.1. Build LAMMPS with CMake
- 3.2. Build LAMMPS with make
- 3.3. Link LAMMPS as a library to another code
- 3.4. Basic build options
- 3.5. Optional build settings
- 3.6. Include packages in build
- 3.7. Packages with extra build options
- 3.8. Notes for building LAMMPS on Windows
- 3.9. Development build options (CMake only)
- 4. Run LAMMPS
- 5. Commands
- 5.1. LAMMPS input scripts
- 5.2. Parsing rules for input scripts
- 5.3. Input script structure
- 5.4. Commands by category
- 5.5. General commands
- 5.6. Fix commands
- 5.7. Compute commands
- 5.8. Pair_style potentials
- 5.9. Bond_style potentials
- 5.10. Angle_style potentials
- 5.11. Dihedral_style potentials
- 5.12. Improper_style potentials
- 5.13. KSpace solvers
- 5.14. Removed commands and packages
- 6. Optional packages
- 7. Accelerate performance
- 8. Howto discussions
- 9. Example scripts
- 10. Auxiliary tools
- 11. Modify & extend LAMMPS
- 11.1. Overview
- 11.2. Submitting new features for inclusion in LAMMPS
- 11.3. Atom styles
- 11.4. Pair styles
- 11.5. Bond, angle, dihedral, improper styles
- 11.6. Compute styles
- 11.7. Fix styles
- 11.8. Input script command style
- 11.9. Dump styles
- 11.10. Kspace styles
- 11.11. Minimization styles
- 11.12. Region styles
- 11.13. Body styles
- 11.14. Thermodynamic output options
- 11.15. Variable options
- 12. Use Python with LAMMPS
- 12.1. Overview of Python and LAMMPS
- 12.2. Run LAMMPS from Python
- 12.3. Build LAMMPS as a shared library
- 12.4. Installing LAMMPS in Python
- 12.5. Extending Python to run in parallel
- 12.6. Test the Python/LAMMPS interface
- 12.7. Python library interface
- 12.8. PyLammps interface
- 12.9. Example Python scripts that use LAMMPS
- 12.10. Call Python from a LAMMPS input script
- 13. Errors
- 14. Building the LAMMPS manual