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  • KTH Royal Institute of Technology
    GROMACS
    Container
    KTH Royal Institute of Technology
    GROMACS

    GROMACS is a popular molecular dynamics application used to simulate proteins and lipids.

  • LayerLabelCreated
    sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4LABEL
    com.nvidia.gromacs.version=
    		08/01/2018 9:33 AM UTC
    sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENV
    PATH=/usr/local/nvidia/bin:/usr/local/cuda/bin:/usr/local/sbin:/usr/local/bin:/usr/sbin:/usr/bin:/sbin:/bin:/gromacs/bin
    		08/01/2018 9:33 AM UTC
    sha256:63eaba5782227037699b355a87018443a05f5cf68aad6b9f92140af7936c530bCOPY
    dir:e7708a83eef338c00fb81791f82e9aabac266db6c5e03568fa6321c4019259bb in /gromacs
    		08/01/2018 9:33 AM UTC
    sha256:27d1015dc8b9f69ea1642a72732715271c6111c7b84b672951955d459bdd98b0COPY
    dir:d7d45e05c024b15ccd05fd0d9cbe1e674b35a279bcd4f75921b593a3ed74be3a in /usr/local/lib
    		06/07/2018 10:53 PM UTC
    sha256:7a424df9f37117a282f12a218eaaba8a9c2232d12f82090107d0a2d7f984dbfeRUN
    apt-get update &&
  apt-get install -y --no-install-recommends libgomp1 libopenmpi-dev openmpi-bin openmpi-common python &&
  rm -rf /var/lib/apt/lists/*
    		06/07/2018 6:38 PM UTC
    sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4LABEL
    com.nvidia.build.id=72692819 com.nvidia.build.ref=cfd53576ae08fab120bc1b28fbdd51624c52fb2e
    		06/06/2018 3:16 AM UTC
    sha256:0c3c54b51c1e83b6ae9e045cd9dc67a7dfd756708d282ef83a306398f489362fRUN
    apt-get update &&
  apt-get install -y --no-install-recommends cuda-libraries-$CUDA_PKG_VERSION libnccl2=$NCCL_VERSION-1+cuda9.0 &&
  rm -rf /var/lib/apt/lists/*
    		06/06/2018 3:16 AM UTC
    sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENV
    NCCL_VERSION=2.2.12
    		06/06/2018 3:15 AM UTC
    sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4LABEL
    maintainer=NVIDIA CORPORATION <cudatools@nvidia.com>
    		06/06/2018 3:15 AM UTC
    sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4LABEL
    com.nvidia.build.id=72692819 com.nvidia.build.ref=cfd53576ae08fab120bc1b28fbdd51624c52fb2e
    		06/06/2018 3:15 AM UTC