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  • Tinker Tools
    Tinker-HP
    Container
    Tinker Tools
    Tinker-HP

    Tinker-HP is a CPUs and GPUs based, multi-precision, MPI massively parallel package dedicated to long polarizable molecular dynamics simulations and to polarizable QM/MM.

  • LayerLabelCreated
    sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENV
    PATH=/usr/local/tinker-hp/bin:/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 TINKER_PARAMS=/usr/local/tinker-hp/params
    		04/02/2021 9:06 AM UTC
    sha256:99370b034d6b3e5b7bf3efe4793ff48390a85af666817d91d71442cb4c3a3698RUN
    apt-get update -y &&
  DEBIAN_FRONTEND=noninteractive apt-get install -y --no-install-recommends libgfortran5 &&
  rm -rf /var/lib/apt/lists/*
    		04/02/2021 9:06 AM UTC
    sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENTRYPOINT
    /usr/bin/nventry
    		04/02/2021 9:05 AM UTC
    sha256:0ad39e16404af02bcffd71c61e4413b70c2850ef92361b536910277c124d459eCOPY
    file:e5cbafbc0bdf1cb51dc0e6c5db47b3bf5e73d55c442bbee3d30da30028b61f3a in /usr/bin/nventry
    		04/02/2021 9:05 AM UTC
    sha256:c706077b1dab061a1f1baa5e3be51cbf83d6f916c457b138bfbb2e740802b60eRUN
    ldconfig
    		04/02/2021 9:05 AM UTC
    sha256:69978005d8f2ad95587d7a084d096e5cf46669481901cf1e4eecb926ba55ff59RUN
    mkdir /host_pwd
    		04/02/2021 9:05 AM UTC
    sha256:7b47f791b65e69524925cbb7a04536fbf02cf89b18e5e0a98f612821aa2056dcCOPY
    multi:6dbae9719fd1ee4dbbae0810b5fc6355aa5c2084315c0766a550a4e768e46201 in /usr/src/
    		04/02/2021 9:05 AM UTC
    sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENV
    UCX_MEMTYPE_CACHE=n
    		04/02/2021 9:05 AM 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
    		04/02/2021 9:05 AM UTC
    sha256:8ada41f50e225dda58de71276037aa1878e27daed49e7dea4f814bbdf7c9ba12RUN
    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
    		04/02/2021 9:05 AM UTC

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