Introduction

Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) is a molecular dynamics program from Sandia National Laboratories. LAMMPS makes use of Message Passing Interface (MPI) for parallel communication and is free and open-source software, distributed under the terms of the GNU General Public License. The latest LAMMPS version supports CUDA and OpenCL-based GPU computing. LAMMPS was originally developed under a Cooperative Research and Development Agreement (CRADA) between the United States Department of Energy and three laboratories from private sector firms.

For more information about LAMMPS, visit the LAMMPS official website.

Programming language: C++

Brief description: open-source molecular dynamics program

Open source license: GPL 2.0

For LAMMPS 5 Jun 2019 on CentOS 7.6, you are advised to use the dedicated software porting function of the Kunpeng DevKit to port LAMMPS to the Kunpeng platform. For details, see Dedicated Software Porting.