LAMMPS Documentation
+23 Aug 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
-
+
- 2.1. What’s in the LAMMPS distribution +
- 2.2. Making LAMMPS +
- 2.3. Making LAMMPS with optional packages +
- 2.4. Building LAMMPS via the Make.py tool +
- 2.5. Building LAMMPS as a library +
- 2.6. Running LAMMPS +
- 2.7. Command-line options +
- 2.8. LAMMPS screen output +
- 2.9. Tips for users of previous LAMMPS 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. 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 + +
Indices and tables
+-
+
- Index +
- Search Page +