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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:f89ac94e48468dc6078c1fea491b1b9f85aed58f3157fdddea5993f4b3fe55a3RUN
apt-get update -y &&
  DEBIAN_FRONTEND=noninteractive apt-get install -y --no-install-recommends libgfortran5 libnvtoolsext1 libomp5 python time &&
  rm -rf /var/lib/apt/lists/*
05/16/2022 8:18 PM UTC
sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENTRYPOINT
["/usr/bin/nventry" "-build_base_dir=/usr/local/gromacs" "-build_default=avx2_256"]
05/16/2022 8:18 PM UTC
sha256:ba6d2fdc644d8ad1180e51dafff634cd98757e4b8feffe7af2b1962e61425944COPY
file:b24c557a750ad68d818204b07988269fc237aa0a39c25edfe26d1bfb3bcc649b in /usr/bin/nventry
05/16/2022 8:18 PM UTC
sha256:b514758684339efc0c676d032c7bb0be7e0c9a24b99649caa13921e53ade4d86RUN
ldconfig
05/16/2022 8:17 PM UTC
sha256:a5b794d90740679935ad4a9942d984c72f35571f2bf7f418b49d535bc8d4d498RUN
apt-get update -y &&
  DEBIAN_FRONTEND=noninteractive apt-get install -y --no-install-recommends time &&
  rm -rf /var/lib/apt/lists/*
05/16/2022 8:17 PM UTC
sha256:b0df0edf788b4a9debaffa267bc4b45fa9ffe59ae8fedabb563d71ab639982faWORKDIR
/host_pwd
05/16/2022 8:17 PM UTC
sha256:b128dcbe90a50bbeadcff2d4beaf61ff3d93b58d0ae4138456d0b0698154fbd2COPY
multi:2af121cad3eee8f5632673a4339e12e5a6845321f140453c017d4384882710ec in /usr/src/
05/16/2022 8:17 PM UTC
sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENV
UCX_MEMTYPE_CACHE=n
05/16/2022 8:17 PM UTC
sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENV
OMPI_ALLOW_RUN_AS_ROOT=1 OMPI_ALLOW_RUN_AS_ROOT_CONFIRM=1 OMPI_MCA_rmaps_base_oversubscribe=1 PATH=/usr/local/openmpi/bin:/usr/local/ucx/bin:/usr/local/nvidia/bin:/usr/local/cuda/bin:/usr/local/sbin:/usr/local/bin:/usr/sbin:/usr/bin:/sbin:/bin
05/16/2022 8:17 PM UTC
sha256:9cc209e35da0d2c50ad9cb55cc4ee39ccfc51f01c970f172a3ed73ee2c968904RUN
echo "/usr/local/openmpi/lib" >> /etc/ld.so.conf.d/hpccm.conf &&
  echo "/usr/local/ucx/lib" >> /etc/ld.so.conf.d/hpccm.conf &&
  ldconfig
05/16/2022 8:17 PM UTC

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