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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:e20abb8e6717952fe24542e37186361fa4eb97db967a405c8b9ee1700106b4eaRUN
    pip install --upgrade jupyterlab &&
  pip install --upgrade notebook
    		09/25/2025 7:46 PM UTC
    sha256:0b5de3cad200a508a7bc871b9280c5a20993bbbf40474115840b9539ed9fa7ccRUN
    apt-get update &&
  apt-get upgrade -yqq
    		09/25/2025 7:46 PM UTC
    sha256:9efdd8d19347779aa8198194bd218da09fa77c2f3302fda126ef3821d4e1f417RUN
    mkdir -p /var/tmp &&
  cd /var/tmp &&
  git clone --depth 1 https://github.com/lammps/lammps.git
    		09/25/2025 7:40 PM UTC
    sha256:4ee4e0e3ff60d7fe0aef954dc15da0f35710b24034418d2eec5df1c2e6c5e939RUN
    ldconfig
    		09/25/2025 7:39 PM UTC
    sha256:4ce884dd6138649a8f18dd4008d4d6b07f8c8de1d2d3b8092b81d67795660936RUN
    apt-get update -y &&
  DEBIAN_FRONTEND=noninteractive apt-get install -y --no-install-recommends hwloc libgomp1 &&
  rm -rf /var/lib/apt/lists/*
    		09/25/2025 7:39 PM UTC
    sha256:c152e06964b7ed55458630dab841cc37815579513a2050adefd3aeaafd3644b3COPY
    dir:61ca5accaa5b50e00747dbb6d91045f74537f16708f6a40e35b8d17a17518cce in /usr/local/lib/python3.12/dist-packages
    		09/25/2025 7:39 PM UTC
    sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENTRYPOINT
    ["/usr/bin/nventry" "-build_base_dir=/usr/local/lammps" "--build_default=gpu_native"]
    		09/25/2025 7:24 PM UTC
    sha256:401ee4fcbe376891562360d100f8c850725b9bdd7de20d41889f54b8d79ae98eCOPY
    file:bca4cbd12ffb000bce39e8bd18294840051e279cd07f8087eb613a4076640e20 in /usr/bin/nventry
    		09/25/2025 7:24 PM UTC
    sha256:75b6714b0967757d59393da9144e59427a95aceecac61c958485fcd404b247d2RUN
    ldconfig
    		09/25/2025 7:24 PM UTC
    sha256:d66c595a3c5ed05ab3d28553fcb8b012decde75fe2c9a724976e96a8ab427f2bRUN
    mkdir /host_pwd
    		09/25/2025 7:23 PM UTC
    ...

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