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  • Scripps
    AutoDock-GPU
    Container
    Scripps
    AutoDock-GPU

    The AutoDock Suite is a growing collection of methods for computational docking and virtual screening, for use in structure-based drug discovery and exploration of the basic mechanisms of biomolecular structure and function.

  • LayerLabelCreated
    sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENV
    PATH=/opt/AutoDock-GPU/bin:/usr/local/nvidia/bin:/usr/local/cuda/bin:/usr/local/sbin:/usr/local/bin:/usr/sbin:/usr/bin:/sbin:/bin
    		06/18/2020 5:11 PM UTC
    sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENTRYPOINT
    /usr/bin/nventry
    		06/18/2020 5:11 PM UTC
    sha256:25a8a54be1ff025c64a45abe367d80347233be1a4d9e74fc13c0a8c2b60eef19COPY
    file:9914cfe1bc2773862f32ebbcde345082db1e0a84f914c10f26a967a713fc746d in /usr/bin/nventry
    		06/18/2020 5:11 PM UTC
    sha256:0faa525f7d83e7aeb8bd9003e5dc0c7c482345a1d0fee7a4ccf16f4b38a998b2RUN
    mkdir /host_pwd
    		06/18/2020 5:11 PM UTC
    sha256:0b4a685023646bcc444ccea98f7d6fc7cf388a7dd94bfd3a07af04ab2a799869COPY
    multi:4ed68f561120148989d66712ed7832ad5c6d6f0e69afb5fafeeb3b129e2db3c8 in /usr/src/
    		06/18/2020 5:11 PM UTC
    sha256:9bc80a27e0f1af84b2f3925f41766f658dc1b3ccdd91dc7786de4c394613c087COPY
    dir:eb39e6c4161edb5e5471e40bc0fbed32cc2541d0519576615d220dc9832e49fe in /opt/AutoDock-GPU
    		06/18/2020 5:11 PM UTC
    sha256:9c705845c318c136f78c30ab266a33c3792e8ef54420b5bcf1902dd9f4514456RUN
    apt-get update -y &&
  DEBIAN_FRONTEND=noninteractive apt-get install -y --no-install-recommends libgfortran3 libgomp1 &&
  rm -rf /var/lib/apt/lists/*
    		06/18/2020 5:11 PM UTC
    sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENV
    LD_LIBRARY_PATH=/usr/local/cuda/lib:/usr/local/cuda/lib64: LIBRARY_PATH=/usr/local/cuda/lib64/stubs: NVIDIA_DRIVER_CAPABILITIES=all NVIDIA_REQUIRE_CUDA=cuda>=11.0 brand=tesla,driver>=440,driver<441 brand=tesla,driver>=418,driver<419 NVIDIA_VISIBLE_DEVICES=all PATH=/usr/local/nvidia/bin:/usr/local/cuda/bin:/usr/local/sbin:/usr/local/bin:/usr/sbin:/usr/bin:/sbin:/bin
    		06/18/2020 5:11 PM UTC
    sha256:f543ed93197c74a14e319a10a76edebfda7f1d6fe53779bd7acbdee45c697669RUN
    apt-get update &&
  apt-get install -y --no-install-recommends cuda-cudart-11-0 cuda-compat-11-0 &&
  ln -s cuda-11.0 /usr/local/cuda
    		06/18/2020 5:11 PM UTC
    sha256:c88912fa46be076b061f32b91242922dd965e699dec69d4d00dd8bbcd376e7aeRUN
    apt-get update &&
  apt-get install -y --no-install-recommends gnupg2 wget ca-certificates software-properties-common &&
  wget --quiet https://developer.download.nvidia.com/compute/cuda/repos/ubuntu1804/sbsa/cuda-ubuntu1804.pin &&
  mv cuda-ubuntu1804.pin /etc/apt/preferences.d/cuda-repository-pin-600 &&
  apt-key adv --fetch-keys https://developer.download.nvidia.com/compute/cuda/repos/ubuntu1804/x86_64/7fa2af80.pub &&
  add-apt-repository "deb http://developer.download.nvidia.com/compute/cuda/repos/ubuntu1804/sbsa/ /"
    		06/18/2020 5:11 PM UTC