LAMMPS Documentation
17 Jun 2016 version
+18 Jun 2016 version
Version info:
The LAMMPS “version” is the date when it was released, such as 1 May 2010. LAMMPS is updated continuously. Whenever we fix a bug or add a feature, we release it immediately, and post a notice on this page of the WWW site. Each dated copy of LAMMPS contains all the features and bug-fixes up to and including that version date. The version date is printed to the screen and logfile every time you run LAMMPS. It is also in the file src/version.h and in the LAMMPS directory name created when you unpack a tarball, and at the top of the first page of the manual (this page).
- If you browse the HTML doc pages on the LAMMPS WWW site, they always describe the most current version of LAMMPS.
- If you browse the HTML doc pages included in your tarball, they describe the version you have.
- The PDF file on the WWW site or in the tarball is updated about once per month. This is because it is large, and we don’t want it to be part of every patch.
- There is also a Developer.pdf file in the doc directory, which describes the internal structure and algorithms 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, Aidan Thompson, and Paul Crozier who can be contacted at sjplimp,athomps,pscrozi 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
- 1. Introduction
- 2. Getting Started
- 3. Commands
- 3.1. LAMMPS input script
- 3.2. Parsing rules
- 3.3. Input script structure
- 3.4. Commands listed by category
- 3.5. Individual commands
- 3.6. Fix styles
- 3.7. Compute styles
- 3.8. Pair_style potentials
- 3.9. Bond_style potentials
- 3.10. Angle_style potentials
- 3.11. Dihedral_style potentials
- 3.12. Improper_style potentials
- 3.13. Kspace solvers
- 4. Packages
- 5. Accelerating LAMMPS performance
- 6. How-to discussions
- 6.1. Restarting a simulation
- 6.2. 2d simulations
- 6.3. CHARMM, AMBER, and DREIDING force fields
- 6.4. Running multiple simulations from one input script
- 6.5. Multi-replica simulations
- 6.6. Granular models
- 6.7. TIP3P water model
- 6.8. TIP4P water model
- 6.9. SPC water model
- 6.10. Coupling LAMMPS to other codes
- 6.11. Visualizing LAMMPS snapshots
- 6.12. Triclinic (non-orthogonal) simulation boxes
- 6.13. NEMD simulations
- 6.14. Finite-size spherical and aspherical particles
- 6.15. Output from LAMMPS (thermo, dumps, computes, fixes, variables)
- 6.16. Thermostatting, barostatting, and computing temperature
- 6.17. Walls
- 6.18. Elastic constants
- 6.19. Library interface to LAMMPS
- 6.20. Calculating thermal conductivity
- 6.21. Calculating viscosity
- 6.22. Calculating a diffusion coefficient
- 6.23. Using chunks to calculate system properties
- 6.24. Setting parameters for the
kspace_style pppm/dispcommand - 6.25. Polarizable models
- 6.26. Adiabatic core/shell model
- 6.27. Drude induced dipoles
- 7. Example problems
- 8. Performance & scalability
- 9. Additional tools
- 9.1. amber2lmp tool
- 9.2. binary2txt tool
- 9.3. ch2lmp tool
- 9.4. chain tool
- 9.5. colvars tools
- 9.6. createatoms tool
- 9.7. data2xmovie tool
- 9.8. eam database tool
- 9.9. eam generate tool
- 9.10. eff tool
- 9.11. emacs tool
- 9.12. fep tool
- 9.13. i-pi tool
- 9.14. ipp tool
- 9.15. kate tool
- 9.16. lmp2arc tool
- 9.17. lmp2cfg tool
- 9.18. lmp2vmd tool
- 9.19. matlab tool
- 9.20. micelle2d tool
- 9.21. moltemplate tool
- 9.22. msi2lmp tool
- 9.23. phonon tool
- 9.24. polymer bonding tool
- 9.25. pymol_asphere tool
- 9.26. python tool
- 9.27. reax tool
- 9.28. restart2data tool
- 9.29. vim tool
- 9.30. xmgrace tool
- 9.31. xmovie tool
- 10. Modifying & extending LAMMPS
- 10.1. Atom styles
- 10.2. Bond, angle, dihedral, improper potentials
- 10.3. Compute styles
- 10.4. Dump styles
- 10.5. Dump custom output options
- 10.6. Fix styles
- 10.7. Input script commands
- 10.8. Kspace computations
- 10.9. Minimization styles
- 10.10. Pairwise potentials
- 10.11. Region styles
- 10.12. Body styles
- 10.13. Thermodynamic output options
- 10.14. Variable options
- 10.15. Submitting new features for inclusion in LAMMPS
- 11. Python interface to LAMMPS
- 11.1. Overview of running LAMMPS from Python
- 11.2. Overview of using Python from a LAMMPS script
- 11.3. Building LAMMPS as a shared library
- 11.4. Installing the Python wrapper into Python
- 11.5. Extending Python with MPI to run in parallel
- 11.6. Testing the Python-LAMMPS interface
- 11.7. Using LAMMPS from Python
- 11.8. Example Python scripts that use LAMMPS
- 12. Errors
- 13. Future and history