LAMMPS Documentation
-13 Feb 2017 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. Every 2-4 months one of the incremental releases -is subjected to more thorough testing and labeled as a stable version.
-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).
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- 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 current core group of LAMMPS developers is at Sandia National -Labs and Temple University:
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- Steve Plimpton, sjplimp at sandia.gov -
- Aidan Thompson, athomps at sandia.gov -
- Stan Moore, stamoore at sandia.gov -
- Axel Kohlmeyer, akohlmey at gmail.com -
Past core developers include Paul Crozier, Ray Shan and Mark Stevens, -all at Sandia. The LAMMPS home page at -http://lammps.sandia.gov has more information -about the code and its uses. Interaction with external LAMMPS developers, -bug reports and feature requests are mainly coordinated through the -LAMMPS project on GitHub. -The lammps.org domain, currently hosting public continuous integration testing and precompiled Linux RPM and Windows installer packages is located -at Temple University and managed by Richard Berger, -richard.berger at temple.edu.
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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
-User Documentation
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- 1. Introduction - -
- 2. Getting Started
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- 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
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- 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
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- 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
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- 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
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- 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
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- 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 -
- 11.9. PyLammps interface -
- - 12. Errors - -
- 13. Future and history - -
Indices and tables
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- Index -
- Search Page -