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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:b4241e4957a347245621b6e39b90a63c070e57e6e8641af8a778d4cbeea027caCOPY
file:2860c3c5b01848494c900917934bfa8c12d0da8e252148f98b035216f0d46ab1 in /usr/local/cuda/lib64/libcufft.so.10
06/21/2020 9:57 PM UTC
sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENTRYPOINT
["/usr/bin/nventry" "-gpu_base_dir=/usr/local/gromacs/"]
06/21/2020 9:57 PM UTC
sha256:04aff24a0e3333ff6b1fae51a8e2d203461847d0dd963db93a57bb44629475f3COPY
file:c813e4e7cb2ea33631ab8258041006294b37066e906c14a49ffcfdb4eac52c5c in /usr/bin/nventry
06/21/2020 9:57 PM UTC
sha256:d146ed23da2561839be481c0c7ce2d0f44f7203f3f09bf4c9fc0e2a910925f30RUN
mkdir /host_pwd
06/21/2020 9:57 PM UTC
sha256:d3e10e5cab8fee8ff5ea158b25af74add31c837e79d55c073f31899d31d8a4ecCOPY
multi:168191959ac20a080e603073de9e3ed794649bb6cd84c110ff490e34e3d21426 in /usr/src/
06/21/2020 9:57 PM UTC
sha256:0da7b9e6aa2cf669c26b33f46bc165d0e12fc9267df88e290772570cc1c60d8bCOPY
dir:a1ec1cea01b97da13588c4d502b5f8f26b46597741c527062c6489f7a1d45394 in /usr/local/gromacs
06/21/2020 9:57 PM UTC
sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENV
LD_LIBRARY_PATH=/usr/local/fftw/lib:/usr/local/cuda/lib:/usr/local/cuda/lib64:
06/21/2020 9:57 PM UTC
sha256:817a7cbea29c030ee00aa2eea7ca886297429067c46fbdc11ab004269ec95377COPY
dir:386460ec8ea1c6da4722c21910dc0aa3a4323cebb9a08f27ffdcd78803bbb574 in /usr/local/fftw
06/21/2020 9:57 PM UTC
sha256:b251518ef49f2710a4366989021912ee7f6da4f505e5c02b8879f05e9e333c9eRUN
apt-get update -y &&
  DEBIAN_FRONTEND=noninteractive apt-get install -y --no-install-recommends python python3 &&
  rm -rf /var/lib/apt/lists/*
06/21/2020 9:57 PM UTC
sha256:4fea987f9519cf315ddb089932306cada6ebb4bb27a33f37d51580fccd3e2cf4RUN
apt-get update -y &&
  DEBIAN_FRONTEND=noninteractive apt-get install -y --no-install-recommends libgfortran3 libgomp1 &&
  rm -rf /var/lib/apt/lists/*
06/21/2020 9:56 PM UTC