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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
    sha256:79635f0c4b584af69dcf6103f358673c29b7789d6ae2bcca65214f8c50651990RUN
    ldconfig
    		02/14/2019 10:54 PM UTC
    sha256:fed34862e8a4ec669cf5ef86889e46ea59e13c0f72eb0fc2d5919332b9efdb5cCOPY
    file:6f957a71a086ab3c0bfca9d2ef95a6676f4aedec5db34afd0cb23b8ef4273bb8 in /etc/ld.so.conf.d/nvidia.conf
    		02/14/2019 10:54 PM UTC
    sha256:36e18b9e7d02b26b6d35a71d4d84aef488722208c2b1bf3662e1e8208d660dc6RUN
    mkdir -p /host_pwd
    		02/14/2019 10:54 PM UTC
    sha256:e048faf93ff22cf4af29e7d99885a854ef78161ee1d52f58b6eb9eabf9d503eeCOPY
    dir:b3794f258a77ea229c5615acd38665da9332687505242a0b0d4f8fcbc2f06442 in /usr/local/namd/bin
    		02/14/2019 10:54 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
    		02/14/2019 10:54 PM UTC
    sha256:88006475b46c2ff85c48e7092e100cee8576da9db2e380f37f94f355b6e2f57bRUN
    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/*
    		02/14/2019 10:54 PM UTC
    sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENV
    NVIDIA_REQUIRE_CUDA=cuda>=9.1
    		01/30/2019 10:52 PM UTC
    sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENV
    NVIDIA_DRIVER_CAPABILITIES=compute,utility
    		01/30/2019 10:52 PM UTC
    sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENV
    NVIDIA_VISIBLE_DEVICES=all
    		01/30/2019 10:52 PM UTC
    sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENV
    LD_LIBRARY_PATH=/usr/local/nvidia/lib:/usr/local/nvidia/lib64
    		01/30/2019 10:52 PM UTC

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