lammps_docker

the molecular dynamics packages compiled with GPU supports .

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).

this repository contain a DockerFile to compile and instal lammps on your machine. we hope this DockerFile be useful for your simulation. some package ( gpu / kokkos) need to compile and in future we add this package to lammps.

for compiling the Lammps packages need a base image ,because of own purpose ( use cuda for GPU processing ) install nvidia/cuda docker image.

docker pull nvidia/cuda:10.2-devel-ubuntu18.04

two bellow commands must run perfectly without any error:

docker run --runtime=nvidia --rm nvidia/cuda:10.2-devel-ubuntu18.04 nvidia-smi
sudo docker run --rm --runtime=nvidia nvidia/cuda:10.2-devel-ubuntu18.04 nvcc --version

Dockerfile for Lammps

the nvidia corporation blocks Iranian IP's, so, if you are in Iran needs to use a DNS server (see shecan services) to update and use nvidia/cuda images as base of your custom images.

graph TD;
	src--> resolv.conf;
	src--> Dockerfile;

Loading

built image

docker built -t 'lammps_gpu:2020' .

use image

nvidia-docker run -ti -v $(pwd):/srv/input -v $HOME/scratch:/srv/scratch lammps_gpu:2020

lmp_gpu -in /srv/lammps/bench/in.lj

mpirun -np 4 lmp_gpu -in /srv/lammps/bench/in.lj

mpirun -np 4 lmp_gpu -in /srv/lammps/bench/in.lj -sf gpu

ToDo List

• add kokkos
• voronoi

Completed Column ✓

- [x] compile lammps on ubuntu 18.04

• add cuda
  • install cuda
  • compile lammps with cuda