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  • Sandia National Lab
    LAMMPS
    Container
    Sandia National Lab
    LAMMPS

    Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) is a software application designed for molecular dynamics simulations.

  • LayerLabelCreated
    sha256:7987b29d7886715a889f93813eb763e8eaa1105cf9a96ed0f754e89cdf0ae397RUN
    pip install --upgrade "protobuf>=5.29.5, <6.0.0" &&
  pip install --upgrade "pillow>=11.3.0"
    		10/17/2025 7:12 PM UTC
    sha256:1b9c6186d8f9d617465305e52e40f92883b04be2dbadc229c9a30ee602966df3RUN
    tar --no-same-owner -xzf /workspace/HIPPYNN_example/HIPPYNN_example.tar.gz -C /workspace/HIPPYNN_example/ &&
  tar --no-same-owner -xf /workspace/MACE_sample/MACE_sample.tar -C /workspace/MACE_sample/ &&
  tar --no-same-owner -xf /workspace/tutorial.tar -C /workspace/
    		10/17/2025 7:12 PM UTC
    sha256:85e06864289ceb7fc28b8634d68dc024cc8ed7d3ac40e7cd0e256adace5a4dc7COPY
    file:43435e42b520451404b771d1388061b359d30bb2e727b4e4bef17f903d9d060f in /workspace/tutorial.tar
    		10/17/2025 7:12 PM UTC
    sha256:5cc413a41f80a9ebd71b46d47a2942251bc7d7cfce06dfcbf7263a74ab7a8a6cCOPY
    file:da8fb33d4387657d9dfe8992a5f907e9a19254b5a306e824e96054b9a01c7726 in /workspace/MACE_sample/MACE_sample.tar
    		10/17/2025 7:12 PM UTC
    sha256:dc8d507d564535a5d2b3f5023b8c92604b94e57392bbd445194c24b1d1b5a209COPY
    file:e299861b0dcc3b2b29b68fca71a9a9d74716b9c9a50ba3e1dd784987a2b138de in /workspace/HIPPYNN_example/HIPPYNN_example.tar.gz
    		10/17/2025 7:12 PM UTC
    sha256:5610c89aa87643b32dab3f34b0b3f9950a55727530e7e37d9ab2eb42d353bcb6RUN
    pip install --upgrade jupyterlab &&
  pip install --upgrade notebook
    		10/17/2025 7:11 PM UTC
    sha256:93f585fc05de222851ff0cbc2f7f82b8efd1fba6ae2b9bf29a5ad40ae2604c13RUN
    apt-get update &&
  apt-get upgrade -yqq
    		10/17/2025 7:11 PM UTC
    sha256:7e84a0e48eae9f1e51a8c05fe4214d40f9dde154bd87b25fd8c6419440d85b56RUN
    mkdir -p /var/tmp &&
  cd /var/tmp &&
  git clone --depth 1 https://github.com/lammps/lammps.git
    		10/17/2025 7:07 PM UTC
    sha256:39dc145393295e659b7bca5ff22ad86cc4a16eb8a5b7e0b0522a6160f947c9a6RUN
    ldconfig
    		10/17/2025 7:07 PM UTC
    sha256:c02dd10d336b5e6bc67e0b65c4cdefd28011ed62a57b303f184c9867623daa88RUN
    apt-get update -y &&
  DEBIAN_FRONTEND=noninteractive apt-get install -y --no-install-recommends hwloc libgomp1 &&
  rm -rf /var/lib/apt/lists/*
    		10/17/2025 7:06 PM UTC
    ...