lammps

https://github.com/gcp-vais-team1/lammps

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README

This is the LAMMPS software package.

LAMMPS stands for Large-scale Atomic/Molecular Massively Parallel
Simulator.

Copyright (2003) Sandia Corporation.  Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software.  This software is distributed under
the GNU General Public License.

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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) version 2.

The code is maintained by the LAMMPS development team who can be emailed
at developers@lammps.org.  The LAMMPS WWW Site at www.lammps.org has
more information about the code and its uses.

The LAMMPS distribution includes the following files and directories:

README                     this file
LICENSE                    the GNU General Public License (GPLv2)
CITATION.cff               Citation information for LAMMPS in CFF format
bench                      benchmark inputs
cmake                      CMake build files
doc                        documentation
examples                   example inputs for many LAMMPS commands
fortran                    Fortran 2003 module for LAMMPS
lib                        additional provided or external libraries
potentials                 interatomic potential files
python                     Python module for LAMMPS
src                        source files
tools                      pre- and post-processing tools
unittest                   test programs for use with CTest
.github                    Git and GitHub related files and tools

Point your browser at any of these files to get started:

https://docs.lammps.org/Manual.html         LAMMPS manual
https://docs.lammps.org/Intro.html          hi-level introduction
https://docs.lammps.org/Build.html          how to build LAMMPS
https://docs.lammps.org/Run_head.html       how to run LAMMPS
https://docs.lammps.org/Commands_all.html   Table of available commands
https://docs.lammps.org/Howto.html          Short tutorials and HowTo discussions
https://docs.lammps.org/Errors.html         How to interpret and debug errors
https://docs.lammps.org/Library.html        LAMMPS library interfaces
https://docs.lammps.org/Modify.html         how to modify and extend LAMMPS
https://docs.lammps.org/Developer.html      LAMMPS developer info

You can also create these doc pages locally:

% cd doc
% make html                # creates HTML pages in doc/html
% make pdf                 # creates Manual.pdf

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