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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
000f9dfbd171d577bfcd12ab984472f666b0af65eab55e0d2f9879f1c1eb480bRUN
/bin/sh
06/18/2020 5:11 PM UTC
5ccb706951f4c1c5c7decf84cf07cb87a451dea46ef18bb6a479a50e60ff64aaENTRYPOINT
/usr/bin/nventry
06/18/2020 5:11 PM UTC
595dd610047bd61756c7823be4354c5f9cbb21add881239190553c34ab7d9385COPY
file:9914cfe1bc2773862f32ebbcde345082db1e0a84f914c10f26a967a713fc746d in /usr/bin/nventry
06/18/2020 5:11 PM UTC
d78d852cb4f3d9fe2e517ba3f09ed12c2f286451e67a9cccbe50dcb0ecae5b7cRUN
mkdir /host_pwd
06/18/2020 5:11 PM UTC
c93a5957ab5369eb4a82126a9b57bc5768c74623349adbb3d2188da03a89513eCOPY
multi:4ed68f561120148989d66712ed7832ad5c6d6f0e69afb5fafeeb3b129e2db3c8 in /usr/src/
06/18/2020 5:11 PM UTC
ae59ef57a2a92804dd755bbd27b41f27fb9124c1eb6e1a5f19131f066a80c3e9COPY
dir:eb39e6c4161edb5e5471e40bc0fbed32cc2541d0519576615d220dc9832e49fe in /opt/AutoDock-GPU
06/18/2020 5:11 PM UTC
087d7254fb065624c055065827037fd346ff70908dfeaa5a754276349488103eRUN
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
e65d2215f9670f792af87bee555a8e60352782666b118a00f1a063a0b6ed0e31ENV
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
aa51c4fb28c50124e1d4e9ebfc6dc1727acb8ec441e36faf7ee4ab0ba6cc9521RUN
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
94a6e0f996bc3a480b0859fbf4c28454f23ceb54e27cd52f70507c0cecb7951eRUN
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