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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
    sha256:1e3836a15c4a9c2d52e08cfd1c0760e1e3152300e3df3bb3fd6185e577ee2029RUN
    ldconfig
    		11/09/2020 6:05 PM UTC
    sha256:2d0b195438f1e05cb44ac58cfc9ca5d502bc059d1ff27ab6c15a7f27880d2fb0RUN
    apt-get update -y &&
  DEBIAN_FRONTEND=noninteractive apt-get install -y --no-install-recommends hwloc libgomp1 &&
  rm -rf /var/lib/apt/lists/*
    		11/09/2020 6:05 PM UTC
    sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENTRYPOINT
    ["/usr/bin/nventry" "-gpu_base_dir=/usr/local/lammps"]
    		11/09/2020 6:05 PM UTC
    sha256:6701568931d23c37115764622c057381516f8f54dc128e7f4df476838cd24925COPY
    file:c813e4e7cb2ea33631ab8258041006294b37066e906c14a49ffcfdb4eac52c5c in /usr/bin/nventry
    		11/09/2020 6:05 PM UTC
    sha256:0d5de47dfb2e2fd4e67b4b32709a196b624c510573702252659059e7353d5660RUN
    ldconfig
    		11/09/2020 6:05 PM UTC
    sha256:a3f84ec4c845b0ad59a43e217933e0f56f442fc2c9124e4d2f0d376cc3b608fcRUN
    mkdir /host_pwd
    		11/09/2020 6:05 PM UTC
    sha256:7111c78471170baccf36948658acb77e3ff3548049cc34dc94a3aef921e34d80COPY
    multi:6e847bda151a866a5b5212d378ec90b3763cdad3f3fe5e8c6761aa5b7d5caf30 in /usr/src/
    		11/09/2020 6:05 PM UTC
    sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENV
    UCX_MEMTYPE_CACHE=n
    		11/09/2020 6:05 PM UTC
    sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENV
    OMPI_ALLOW_RUN_AS_ROOT=1 OMPI_ALLOW_RUN_AS_ROOT_CONFIRM=1 OMPI_MCA_rmaps_base_oversubscribe=1 PATH=/usr/local/openmpi/bin:/usr/local/ucx/bin:/usr/local/nvidia/bin:/usr/local/cuda/bin:/usr/local/sbin:/usr/local/bin:/usr/sbin:/usr/bin:/sbin:/bin
    		11/09/2020 6:05 PM UTC
    sha256:e6dbc176d877b771ed7a49740482d026fbd4c95a95e43581bf8bbf00d8163d72RUN
    echo "/usr/local/openmpi/lib" >> /etc/ld.so.conf.d/hpccm.conf &&
  echo "/usr/local/ucx/lib" >> /etc/ld.so.conf.d/hpccm.conf &&
  ldconfig
    		11/09/2020 6:05 PM UTC