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

cmake \
    -DPKG_USER-AUTOPAS=yes \
    -DPKG_USER-OMP=yes \
    -DPKG_KOKKOS=yes \
    -DKOKKOS_ARCH=HSW \
    -DKOKKOS_ENABLE_OPENMP=yes \
    -DBUILD_OMP=yes \
    -DWITH_GZIP=false \
    -DWITH_JPEG=false \
    -DWITH_PNG=false \
    ../cmake

make

Examples:

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

or

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 

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 [email protected]. 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:

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

You can also create these doc pages locally:

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