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  • UIUC
    NAMD
    Container
    UIUC
    NAMD

    NAMD is a parallel molecular dynamics code designed for high-performance simulation of large biomolecular systems. NAMD uses the popular molecular graphics program VMD for simulation setup and trajectory analysis.

  • LayerLabelCreated
    sha256:d2770a4a431319fcab13358f166ed8d3263ed1ea12b7d360924d022d413d6e7dRUN
    ldconfig
    		11/06/2018 10:04 PM UTC
    sha256:3fadfc046268fd31a2b5792189823c7b01aa624c284a03d648a04b7f07199921COPY
    file:6f957a71a086ab3c0bfca9d2ef95a6676f4aedec5db34afd0cb23b8ef4273bb8 in /etc/ld.so.conf.d/nvidia.conf
    		11/06/2018 10:04 PM UTC
    sha256:2e5a64e348dc13c8fe9c45044a3033512c6251b3de776cd699d84ff715bd10efRUN
    mkdir -p /host_pwd
    		11/06/2018 10:04 PM UTC
    sha256:d904253b310358473fe596601141a125ece7412e529c339e749dc1a3aa9dd705COPY
    dir:ecab23f3f6836010b839b09e07c1cbbf253fed65d794064b191ca3ce69c3bf61 in /usr/local/namd/bin
    		11/06/2018 10:04 PM UTC
    sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENV
    PATH=/usr/local/nvidia/bin:/usr/local/cuda/bin:/usr/local/sbin:/usr/local/bin:/usr/sbin:/usr/bin:/sbin:/bin:/usr/local/namd/bin
    		11/06/2018 10:04 PM UTC
    sha256:72b5a1e1ed6870ad1ab2d252442803ca695178cab8709560782863254194606fRUN
    export DEBIAN_FRONTEND=noninteractive &&
  apt-get update &&
  apt-get install --no-install-recommends -y ssh-client &&
  apt-get autoremove -y &&
  apt-get clean &&
  apt-get autoclean &&
  rm -rf /var/lib/apt/lists/*
    		11/06/2018 10:04 PM UTC
    sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENV
    NVIDIA_REQUIRE_CUDA=cuda>=9.1
    		10/31/2018 11:41 PM UTC
    sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENV
    NVIDIA_DRIVER_CAPABILITIES=compute,utility
    		10/31/2018 11:41 PM UTC
    sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENV
    NVIDIA_VISIBLE_DEVICES=all
    		10/31/2018 11:41 PM UTC
    sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENV
    LD_LIBRARY_PATH=/usr/local/nvidia/lib:/usr/local/nvidia/lib64
    		10/31/2018 11:41 PM UTC

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