This is a fork of LAMMPS extended by AutoPas

How to run with AutoPas

Compile

```bash mkdir lammps-autopas/build && cd "$_"

cmake \ -DPKGUSER-AUTOPAS=yes \ -DPKGUSER-OMP=yes \ -DPKGKOKKOS=yes \ -DKOKKOSARCH=HSW \ -DKOKKOSENABLEOPENMP=yes \ -DBUILDOMP=yes \ -DWITHGZIP=false \ -DWITHJPEG=false \ -DWITHPNG=false \ ../cmake

make ```

Run

Examples: ```bash lmp -i in.lj -autopas on log debug -sf autopas -v t 1000 -v x 128 -v y 128 -v z 128

``` or

bash lmp -i in.lj -autopas on notune t balanced-sliced-verlet c VerletListsCells d AoS n disabled estimator none -sf autopas -v t 1000 -v x 128 -v y 128 -v z 128

Original LAMMPS 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.

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 author of the code is Steve Plimpton, who can be emailed at sjplimp@sandia.gov. The LAMMPS WWW Site at lammps.sandia.gov has more information about the code and its uses.

The LAMMPS distribution includes the following files and directories:

• README.md this file
• LICENSE the GNU General Public License (GPL)
• bench benchmark problems
• cmake CMake build system
• doc documentation
• examples simple test problems
• lib libraries LAMMPS can be linked with
• potentials interatomic potential files
• python Python wrapper on LAMMPS as a library
• src source files
• tools pre- and post-processing tools

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

• http://lammps.sandia.gov/doc/Manual.html the LAMMPS manual
• http://lammps.sandia.gov/doc/Intro.html hi-level introduction
• http://lammps.sandia.gov/doc/Build.html how to build LAMMPS
• http://lammps.sandia.gov/doc/Run_head.html how to run LAMMPS
• http://lammps.sandia.gov/doc/Developer.pdf LAMMPS developer guide

You can also create these doc pages locally:

bash cd doc make html # creates HTML pages in doc/html make pdf # creates Manual.pdf and Developer.pdf