lammps

Download        : docker pull ghcr.io/autamus/lammps
Compressed Size : 106MB

Description

LAMMPS stands for Large-scale Atomic/Molecular Massively Parallel Simulator. This package uses patch releases, not stable release. See https://github.com/spack/spack/pull/5342 for a detailed discussion.

Usage

Pull (Download)

To download the latest version of lammps run,

docker pull ghcr.io/autamus/lammps:latest

or to download a specific version of lammps run,

docker pull ghcr.io/autamus/lammps:20210310

Run

To run the container as an application run,

docker run --rm ghcr.io/autamus/lammps lammps --version

or to run the container in an interactive session run,

docker run -it --rm ghcr.io/autamus/lammps bash

Mounting volumes between the container and your machine

To access files from your machine within the lammps container you’ll have to mount them using the -v external/path:internal/path option.

For example,

docker run -v ~/Documents/Data:/Data ghcr.io/autamus/lammps lammps /Data/myData.csv

which will mount the ~/Documents/Data directory on your computer to the /Data directory within the container.

HPC

If you’re looking to use this container in an HPC environment we recommend using Singularity-HPC to use the container just as any other module on the cluster. Check out the SHPC lammps container here.