LAMMPS / Large-scale Atomic/Molecular Massively Parallel Simulator / 大规模原子分子并行模拟器。
安装方案一：GPU加速版本 - NVIDIA NGC
代码语言：javascript复制sudo apt update
# 安装 docker, nvidia docker
sudo apt install nvidia-docker
# 拉取镜像
docker pull nvcr.io/hpc/lammps:10- One of the following container runtimes
- nvidia-docker
- Singularity >= 3.1
- One of the following NVIDIA GPU(s)
- Pascal(sm60) - P1000显卡sm4
- Volta (sm70)
- Ampere (sm80)
安装方案二：普通版本 - 2.1. Download an executable for Linux — LAMMPS documentation
代码语言：javascript复制$ sudo add-apt-repository ppa:gladky-anton/lammps
$ sudo add-apt-repository ppa:openkim/latest
$ sudo apt-get update
$ sudo apt-get install lammps-stable
$ lmp_stable -in in.lj
$ sudo apt-get update
$ sudo apt-get install lammps-stable-doc
$ sudo apt-get install lammps-stable-data
$ sudo apt-get install openkim-models
# 如需卸载
# sudo apt-get remove lammps-stable
# 测试是否安装成功
lmp_stable -help
