{"id":19339493,"url":"https://github.com/becksteinlab/streaming-md-docker","last_synced_at":"2025-02-24T08:23:14.675Z","repository":{"id":258573792,"uuid":"851748317","full_name":"Becksteinlab/streaming-md-docker","owner":"Becksteinlab","description":"Docker images with MD packages that support streaming with IMD v3.","archived":false,"fork":false,"pushed_at":"2024-10-24T04:47:09.000Z","size":37,"stargazers_count":1,"open_issues_count":5,"forks_count":0,"subscribers_count":1,"default_branch":"main","last_synced_at":"2024-10-24T21:50:05.382Z","etag":null,"topics":[],"latest_commit_sha":null,"homepage":null,"language":"Shell","has_issues":true,"has_wiki":null,"has_pages":null,"mirror_url":null,"source_name":null,"license":"mit","status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/Becksteinlab.png","metadata":{"files":{"readme":"README.md","changelog":null,"contributing":null,"funding":null,"license":"LICENSE","code_of_conduct":null,"threat_model":null,"audit":null,"citation":null,"codeowners":null,"security":null,"support":null,"governance":null,"roadmap":null,"authors":null,"dei":null,"publiccode":null,"codemeta":null}},"created_at":"2024-09-03T16:35:06.000Z","updated_at":"2024-10-20T23:45:54.000Z","dependencies_parsed_at":"2024-10-24T07:21:46.970Z","dependency_job_id":null,"html_url":"https://github.com/Becksteinlab/streaming-md-docker","commit_stats":null,"previous_names":["becksteinlab/streaming-md-docker"],"tags_count":0,"template":false,"template_full_name":null,"repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/Becksteinlab%2Fstreaming-md-docker","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/Becksteinlab%2Fstreaming-md-docker/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/Becksteinlab%2Fstreaming-md-docker/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/Becksteinlab%2Fstreaming-md-docker/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/Becksteinlab","download_url":"https://codeload.github.com/Becksteinlab/streaming-md-docker/tar.gz/refs/heads/main","host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":240442510,"owners_count":19801914,"icon_url":"https://github.com/github.png","version":null,"created_at":"2022-05-30T11:31:42.601Z","updated_at":"2022-07-04T15:15:14.044Z","host_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub","repositories_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories","repository_names_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repository_names","owners_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners"}},"keywords":[],"created_at":"2024-11-10T03:22:27.983Z","updated_at":"2025-02-24T08:23:14.634Z","avatar_url":"https://github.com/Becksteinlab.png","language":"Shell","funding_links":[],"categories":[],"sub_categories":[],"readme":"# Containers for IMD streaming\n\nThe following builds a container containing LAMMPS and GROMACS ready for use with the IMD v3 streaming interface.\n(We also have a version of NAMD with IMDv3 streaming but NAMD's license does not allow us to include it here.)\n\n# Building\n\nThe \"common\" directory contains a Dockerfile which will contain \nboth LAMMPS and GROMACS.\n\nThe following arguments are required to build the container from source\nfor a CPU-only build:\n```bash\ndocker buildx build -t streaming_md_docker_local \\\n    --build-arg GMX_OPTS=\"\" \\\n    --build-arg LMP_OPTS=\"\" \\\n    --build-arg CUDA_VER=12.4.1 \\\n    --build-arg DISTRO_ARCH=amd64 \\\n    --build-arg DISTRO_VER=22.04 \\\n    --build-arg DISTRO_NAME=ubuntu \\\n    ./docker/common\n```\nThese are the values passed in the CI which are tested. Other\nbuild argument configurations are not guaranteed to build succesfully.\n\nAfter building, you can then run the container using:\n```bash\ndocker run -it streaming_md_docker_local\n```\n\nFor a GPU-build, you can do:\n```bash\ndocker buildx build -t streaming_md_docker_local \\\n    --build-arg GMX_OPTS=\"-DGMX_GPU=CUDA\" \\\n    --build-arg LMP_OPTS=\"-DPKG_GPU=on -DGPU_API=cuda\" \\\n    --build-arg CUDA_VER=12.4.1 \\\n    --build-arg DISTRO_ARCH=amd64 \\\n    --build-arg DISTRO_VER=22.04 \\\n    --build-arg DISTRO_NAME=ubuntu \\\n    ./docker/common\n```\n\nTo 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:\n```bash\ndocker run -it --runtime=nvidia --gpus=all streaming_md_docker_local\n```\n\n# Using a prebuilt image\n\nWe publish prebuilt images using CI at `ghcr.io`. Pull the latest image using:\n\n```bash\ndocker pull ghcr.io/becksteinlab/streaming-md-docker:main-common-gpu\n```\n\n```bash\ndocker run -it --runtime=nvidia --gpus=all ghcr.io/becksteinlab/streaming-md-docker:main-common-gpu\n```\n\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fbecksteinlab%2Fstreaming-md-docker","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fbecksteinlab%2Fstreaming-md-docker","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fbecksteinlab%2Fstreaming-md-docker/lists"}