LAMMPS over Time

Let's try to build LAMMPS, specifically the reax app, over time, and see how it changes. We will use the same Dockerfile with different versions to clone. This top level directory will build lammps base containers, and fuse will provide logic to install fuse and proot for recording.

Building Containers

Let's get the tags. I exported my GitHub token to the environment here. I could just write a Python script, but I'm being lazy.

bash mkdir -p ./releases for page in $(seq 1 4) do curl -L \ -H "Accept: application/vnd.github+json" \ -H "Authorization: Bearer ${GITHUB_TOKEN}" \ -H "X-GitHub-Api-Version: 2022-11-28" \ https://api.github.com/repos/lammps/lammps/releases?page=${page} > releases/${page}.json sleep 2 done

Now do builds from the tags. We are first going to try and build as many as we can with cmake. Note that we have added the USER-REAXC and it is needed started at patch_27May2021.

bash for filename in $(ls ./releases) do for tag in $(cat ./releases/$filename | jq -r .[].tag_name) do echo "Building tag $tag" docker build -f Dockerfile.cmake --build-arg LAMMPS_VERSION=${tag} -t ghcr.io/converged-computing/lammps-time:${tag} . retval=$? if [[ "${retval}" != "0" ]]; then echo "Tag ${tag} was not successful" else docker push ghcr.io/converged-computing/lammps-time:${tag} fi done done

Now we need an older cmake (and ubuntu) for this next set (I tried focal and it didn't work).

bash for tag in $(cat cmake-older-version.txt) do docker build -f Dockerfile.cmake --build-arg LAMMPS_VERSION=${tag} --build-arg tag=bionic -t ghcr.io/converged-computing/lammps-time:${tag} . if [[ "${retval}" != "0" ]]; then echo "Tag ${tag} was not successful" else docker push ghcr.io/converged-computing/lammps-time:${tag} fi done

Next fall back to building from source method.

bash for tag in $(cat non-cmake-tags.txt) do docker build --build-arg LAMMPS_VERSION=${tag} --build-arg tag=bionic -t ghcr.io/converged-computing/lammps-time:${tag} . if [[ "${retval}" != "0" ]]; then echo "Tag ${tag} was not successful" else docker push ghcr.io/converged-computing/lammps-time:${tag} fi done

License

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See LICENSE, COPYRIGHT, and NOTICE for details.

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LLNL-CODE- 842614