# LAMMPS Users Manual
Author: http://lammps.sandia.gov - Sandia National Laboratories

"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c :link(lws,http://lammps.sandia.gov) :link(ld,Manual.html) :link(lc,Section_commands.html#comm) :line

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LAMMPS Documentation :c,h3 19 May 2017 version :c,h4 Version info: :h4 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"_bug. 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). If you browse the HTML doc pages on the LAMMPS WWW site, they always describe the most current [development] version of LAMMPS. :ulb,l If you browse the HTML doc pages included in your tarball, they describe the version you have. :l The "PDF file"_Manual.pdf 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. :l There is also a "Developer.pdf"_Developer.pdf file in the doc directory, which describes the internal structure and algorithms of LAMMPS. :l :ule 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: "Steve Plimpton"_sjp, sjplimp at sandia.gov :ulb,l Aidan Thompson, athomps at sandia.gov :l Stan Moore, stamoor at sandia.gov :l "Axel Kohlmeyer"_ako, akohlmey at gmail.com :l :ule Past core developers include Paul Crozier, Ray Shan and Mark Stevens, all at Sandia. The [LAMMPS home page] at "http://lammps.sandia.gov"_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."_https://github.com/lammps/lammps The lammps.org domain, currently hosting "public continuous integration testing"_https://ci.lammps.org/job/lammps/ and "precompiled Linux RPM and Windows installer packages"_http://rpm.lammps.org is located at Temple University and managed by Richard Berger, richard.berger at temple.edu. :link(bug,http://lammps.sandia.gov/bug.html) :link(sjp,http://www.sandia.gov/~sjplimp) :link(ako,http://goo.gl/1wk0) :line 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"_Section_commands.html#comm at Section_commands.html#comm since it gives quick access to documentation for all LAMMPS commands. "PDF file"_Manual.pdf of the entire manual, generated by "htmldoc"_http://freecode.com/projects/htmldoc "Introduction"_Section_intro.html :olb,l 1.1 "What is LAMMPS"_intro_1 :ulb,b 1.2 "LAMMPS features"_intro_2 :b 1.3 "LAMMPS non-features"_intro_3 :b 1.4 "Open source distribution"_intro_4 :b 1.5 "Acknowledgments and citations"_intro_5 :ule,b "Getting started"_Section_start.html :l 2.1 "What's in the LAMMPS distribution"_start_1 :ulb,b 2.2 "Making LAMMPS"_start_2 :b 2.3 "Making LAMMPS with optional packages"_start_3 :b 2.4 "Building LAMMPS as a library"_start_4 :b 2.5 "Running LAMMPS"_start_5 :b 2.6 "Command-line options"_start_6 :b 2.7 "Screen output"_start_7 :b 2.8 "Tips for users of previous versions"_start_8 :ule,b "Commands"_Section_commands.html :l 3.1 "LAMMPS input script"_cmd_1 :ulb,b 3.2 "Parsing rules"_cmd_2 :b 3.3 "Input script structure"_cmd_3 :b 3.4 "Commands listed by category"_cmd_4 :b 3.5 "Commands listed alphabetically"_cmd_5 :ule,b "Packages"_Section_packages.html :l 4.1 "Standard packages"_pkg_1 :ulb,b 4.2 "User packages"_pkg_2 :ule,b "Accelerating LAMMPS performance"_Section_accelerate.html :l 5.1 "Measuring performance"_acc_1 :ulb,b 5.2 "Algorithms and code options to boost performace"_acc_2 :b 5.3 "Accelerator packages with optimized styles"_acc_3 :b 5.3.1 "GPU package"_accelerate_gpu.html :ulb,b 5.3.2 "USER-INTEL package"_accelerate_intel.html :b 5.3.3 "KOKKOS package"_accelerate_kokkos.html :b 5.3.4 "USER-OMP package"_accelerate_omp.html :b 5.3.5 "OPT package"_accelerate_opt.html :ule,b 5.4 "Comparison of various accelerator packages"_acc_4 :ule,b "How-to discussions"_Section_howto.html :l 6.1 "Restarting a simulation"_howto_1 :ulb,b 6.2 "2d simulations"_howto_2 :b 6.3 "CHARMM and AMBER force fields"_howto_3 :b 6.4 "Running multiple simulations from one input script"_howto_4 :b 6.5 "Multi-replica simulations"_howto_5 :b 6.6 "Granular models"_howto_6 :b 6.7 "TIP3P water model"_howto_7 :b 6.8 "TIP4P water model"_howto_8 :b 6.9 "SPC water model"_howto_9 :b 6.10 "Coupling LAMMPS to other codes"_howto_10 :b 6.11 "Visualizing LAMMPS snapshots"_howto_11 :b 6.12 "Triclinic (non-orthogonal) simulation boxes"_howto_12 :b 6.13 "NEMD simulations"_howto_13 :b 6.14 "Finite-size spherical and aspherical particles"_howto_14 :b 6.15 "Output from LAMMPS (thermo, dumps, computes, fixes, variables)"_howto_15 :b 6.16 "Thermostatting, barostatting, and compute temperature"_howto_16 :b 6.17 "Walls"_howto_17 :b 6.18 "Elastic constants"_howto_18 :b 6.19 "Library interface to LAMMPS"_howto_19 :b 6.20 "Calculating thermal conductivity"_howto_20 :b 6.21 "Calculating viscosity"_howto_21 :b 6.22 "Calculating a diffusion coefficient"_howto_22 :b 6.23 "Using chunks to calculate system properties"_howto_23 :b 6.24 "Setting parameters for pppm/disp"_howto_24 :b 6.25 "Polarizable models"_howto_25 :b 6.26 "Adiabatic core/shell model"_howto_26 :b 6.27 "Drude induced dipoles"_howto_27 :ule,b "Example problems"_Section_example.html :l "Performance & scalability"_Section_perf.html :l "Additional tools"_Section_tools.html :l "Modifying & extending LAMMPS"_Section_modify.html :l 10.1 "Atom styles"_mod_1 :ulb,b 10.2 "Bond, angle, dihedral, improper potentials"_mod_2 :b 10.3 "Compute styles"_mod_3 :b 10.4 "Dump styles"_mod_4 :b 10.5 "Dump custom output options"_mod_5 :b 10.6 "Fix styles"_mod_6 :b 10.7 "Input script commands"_mod_7 :b 10.8 "Kspace computations"_mod_8 :b 10.9 "Minimization styles"_mod_9 :b 10.10 "Pairwise potentials"_mod_10 :b 10.11 "Region styles"_mod_11 :b 10.12 "Body styles"_mod_12 :b 10.13 "Thermodynamic output options"_mod_13 :b 10.14 "Variable options"_mod_14 :b 10.15 "Submitting new features for inclusion in LAMMPS"_mod_15 :ule,b "Python interface"_Section_python.html :l 11.1 "Overview of running LAMMPS from Python"_py_1 :ulb,b 11.2 "Overview of using Python from a LAMMPS script"_py_2 :b 11.3 "Building LAMMPS as a shared library"_py_3 :b 11.4 "Installing the Python wrapper into Python"_py_4 :b 11.5 "Extending Python with MPI to run in parallel"_py_5 :b 11.6 "Testing the Python-LAMMPS interface"_py_6 :b 11.7 "Using LAMMPS from Python"_py_7 :b 11.8 "Example Python scripts that use LAMMPS"_py_8 :ule,b "Errors"_Section_errors.html :l 12.1 "Common problems"_err_1 :ulb,b 12.2 "Reporting bugs"_err_2 :b 12.3 "Error & warning messages"_err_3 :ule,b "Future and history"_Section_history.html :l 13.1 "Coming attractions"_hist_1 :ulb,b 13.2 "Past versions"_hist_2 :ule,b :ole :link(intro_1,Section_intro.html#intro_1) :link(intro_2,Section_intro.html#intro_2) :link(intro_3,Section_intro.html#intro_3) :link(intro_4,Section_intro.html#intro_4) :link(intro_5,Section_intro.html#intro_5) :link(start_1,Section_start.html#start_1) :link(start_2,Section_start.html#start_2) :link(start_3,Section_start.html#start_3) :link(start_4,Section_start.html#start_4) :link(start_5,Section_start.html#start_5) :link(start_6,Section_start.html#start_6) :link(start_7,Section_start.html#start_7) 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