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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:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENTRYPOINT
    ["/usr/bin/nventry" "-build_base_dir=/usr/local/gromacs" "-build_default=avx2_256"]
    		03/22/2021 9:15 AM UTC
    sha256:2d6e89f6470061a034216d7a1a6c89a42b52969aebf7c8cb9e43472a16bff6c6COPY
    file:e5cbafbc0bdf1cb51dc0e6c5db47b3bf5e73d55c442bbee3d30da30028b61f3a in /usr/bin/nventry
    		03/22/2021 9:15 AM UTC
    sha256:3b9acb98e90a1602a90797a03ef7d9744ff279f9f657025d7ab705e7b3ad8cecRUN
    ldconfig
    		03/22/2021 9:15 AM UTC
    sha256:a3111d0ca1420654303c75c672f38de053a2e21bda6a0a7e56c2de29485241caRUN
    mkdir /host_pwd
    		03/22/2021 9:15 AM UTC
    sha256:d9927d9e4484529991904d92fe0a9d5013986c09d1cb2ed5bf4acc41870ad5daCOPY
    multi:83f0c6ea758b1933b0badf80f76bf44d6c7a4b4f2d6873337cbcf3b0ae3a4ba9 in /usr/src/
    		03/22/2021 9:15 AM UTC
    sha256:297f2c1afa6cf9ac9c17128d77b77e34b9e4a84621d77e4d94b1c1eeae4dee9fRUN
    ldconfig
    		03/22/2021 9:15 AM UTC
    sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENV
    LD_LIBRARY_PATH=/usr/local/cuda/lib:/usr/local/cuda/lib64:/usr/local/fftw/lib: NVIDIA_DRIVER_CAPABILITIES=compute,utility NVIDIA_REQUIRE_CUDA=cuda>=11.2 brand=tesla,driver>=455,driver<456 brand=tesla,driver>=450,driver<451 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
    		03/22/2021 9:15 AM UTC
    sha256:385d81f90be49b27415a6cf82ee03f1b4f4563d5ec85d29613f356c32b88635cRUN
    export DEBIAN_FRONTEND=noninteractive &&
  apt-get update &&
  apt-get install -y --no-install-recommends gnupg2 wget software-properties-common &&
  wget --quiet http://developer.download.nvidia.com/compute/cuda/repos//ubuntu2004/x86_64//cuda-ubuntu2004.pin &&
  mv cuda-ubuntu2004.pin /etc/apt/preferences.d/cuda-repository-pin-600 &&
  apt-key adv --fetch-keys http://developer.download.nvidia.com/compute/cuda/repos//ubuntu2004/x86_64//7fa2af80.pub &&
  add-apt-repository "deb http://developer.download.nvidia.com/compute/cuda/repos//ubuntu2004/x86_64/ /" &&
  apt-get update &&
  apt-get install -y --no-install-recommends gnupg2 wget software-properties-common &&
  wget --quiet http://developer.download.nvidia.com/compute/cuda/repos//ubuntu2004/x86_64//cuda-ubuntu2004.pin &&
  mv cuda-ubuntu2004.pin /etc/apt/preferences.d/cuda-repository-pin-600 &&
  apt-key adv --fetch-keys http://developer.download.nvidia.com/compute/cuda/repos//ubuntu2004/x86_64//7fa2af80.pub &&
  add-apt-repository "deb http://developer.download.nvidia.com/compute/cuda/repos//ubuntu2004/x86_64/ /" &&
  apt-get update &&
  apt-get install -y --no-install-recommends cuda-cudart-11-2 cuda-compat-11-2 libcufft-11-2 &&
  ln -s cuda-11.2 /usr/local/cuda &&
  apt-get purge -y gnupg2 wget software-properties-common &&
  apt -y autoremove
    		03/22/2021 9:15 AM UTC
    sha256:47e789be8bc837a4546f320f7f86d56d1d769f815c7d09bed1d78e5bf7436a6aCOPY
    dir:51fae71bd0b1e3080c372d35ae1b30fc823a9c1ca385c826f00ee5e8341d4ecd in /usr/local/gromacs/avx_512
    		03/22/2021 9:14 AM UTC
    sha256:df1ae0e03e04ac1d051d4084a41b811ca210319e2137612b2fdc5f6d72b651c2COPY
    dir:015b64706bcb98d165823bf3232476612c484da0d5651cfe2e7f4a5aebdb3968 in /usr/local/gromacs/avx_256
    		03/22/2021 9:14 AM UTC