https://github.com/njzjz/docker-amberdprc

Docker for Amber DPRc
https://github.com/njzjz/docker-amberdprc

Last synced: about 1 month ago
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Docker for Amber DPRc

• Host: GitHub
• URL: https://github.com/njzjz/docker-amberdprc
• Owner: njzjz
• Created: 2024-01-20T09:36:14.000Z (11 months ago)
• Default Branch: master
• Last Pushed: 2024-04-07T03:08:49.000Z (9 months ago)
• Last Synced: 2024-04-08T03:20:41.876Z (9 months ago)
• Language: Dockerfile
• Size: 21.5 KB
• Stars: 1
• Watchers: 2
• Forks: 0
• Open Issues: 1
• Metadata Files:
  • Readme: README.md

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README

        
# AmberDPRc Docker

Docker for [AmberDPRc](https://gitlab.com/RutgersLBSR/AmberDPRc).

## Software

- [AmberTools](https://ambermd.org/) 24 rc5

- [DeePMD-kit](https://github.com/deepmodeling/deepmd-kit) (C++) v2.2.10

- [xtb](https://github.com/grimme-lab/xtb) v6.7.0

- [CUDA Toolkit](https://docs.nvidia.com/cuda/cuda-toolkit-release-notes/) 12.4 (You can still use DeePMD-kit without a GPU)

## Usage

You can run `sander.MPI` on two CPUs:

```

docker run -v $PWD:/work -w /work --cpus 2 ghcr.io/njzjz/amberdprc mpirun -n 2 sander.MPI -O -i mdin -p prmtop -c inpcrd

```

Or run `sander` on a GPU:

```

docker run -v $PWD:/work -w /work --gpus all ghcr.io/njzjz/amberdprc sander -O -i mdin -p prmtop -c inpcrd

```