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:

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:

docker run -it streaming_md_docker_local

For a GPU-build, you can do:

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 and use the following:

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:

docker pull ghcr.io/becksteinlab/streaming-md-docker:main-common-gpu

docker run -it --runtime=nvidia --gpus=all ghcr.io/becksteinlab/streaming-md-docker:main-common-gpu