https://github.com/becksteinlab/streaming-md-docker
Docker images with MD packages that support streaming with IMD v3.
https://github.com/becksteinlab/streaming-md-docker
Last synced: 3 months ago
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Docker images with MD packages that support streaming with IMD v3.
- Host: GitHub
- URL: https://github.com/becksteinlab/streaming-md-docker
- Owner: Becksteinlab
- License: mit
- Created: 2024-09-03T16:35:06.000Z (9 months ago)
- Default Branch: main
- Last Pushed: 2024-10-24T04:47:09.000Z (7 months ago)
- Last Synced: 2024-10-24T21:50:05.382Z (7 months ago)
- Language: Shell
- Size: 36.1 KB
- Stars: 1
- Watchers: 1
- Forks: 0
- Open Issues: 5
-
Metadata Files:
- Readme: README.md
- License: LICENSE
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README
# Containers for IMD streaming
The following builds a container containing LAMMPS and GROMACS ready for use with the IMD v3 streaming interface.
(We also have a version of NAMD with IMDv3 streaming but NAMD's license does not allow us to include it here.)
# Building
The "common" directory contains a Dockerfile which will contain
both LAMMPS and GROMACS.
The following arguments are required to build the container from source
for a CPU-only build:
```bash
docker buildx build -t streaming_md_docker_local \
--build-arg GMX_OPTS="" \
--build-arg LMP_OPTS="" \
--build-arg CUDA_VER=12.4.1 \
--build-arg DISTRO_ARCH=amd64 \
--build-arg DISTRO_VER=22.04 \
--build-arg DISTRO_NAME=ubuntu \
./docker/common
```
These are the values passed in the CI which are tested. Other
build argument configurations are not guaranteed to build succesfully.
After building, you can then run the container using:
```bash
docker run -it streaming_md_docker_local
```
For a GPU-build, you can do:
```bash
docker buildx build -t streaming_md_docker_local \
--build-arg GMX_OPTS="-DGMX_GPU=CUDA" \
--build-arg LMP_OPTS="-DPKG_GPU=on -DGPU_API=cuda" \
--build-arg CUDA_VER=12.4.1 \
--build-arg DISTRO_ARCH=amd64 \
--build-arg DISTRO_VER=22.04 \
--build-arg DISTRO_NAME=ubuntu \
./docker/common
```
To run with a GPU exposed to your docker container, install the [nvidia container toolkit](https://docs.nvidia.com/datacenter/cloud-native/container-toolkit/latest/index.html) and use the following:
```bash
docker run -it --runtime=nvidia --gpus=all streaming_md_docker_local
```
# Using a prebuilt image
We publish prebuilt images using CI at `ghcr.io`. Pull the latest image using:
```bash
docker pull ghcr.io/becksteinlab/streaming-md-docker:main-common-gpu
```
```bash
docker run -it --runtime=nvidia --gpus=all ghcr.io/becksteinlab/streaming-md-docker:main-common-gpu
```