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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"]
10/04/2021 6:26 PM UTC
sha256:105ca2d28b0079360b66aee7a0f436be8d7c1e459893512189a76a4a9d3da6ffCOPY
file:b24c557a750ad68d818204b07988269fc237aa0a39c25edfe26d1bfb3bcc649b in /usr/bin/nventry
10/04/2021 6:26 PM UTC
sha256:3bd72cbf1bbc1de7fdb24a4319996fb906b7b0101ba266bd1bdc90ada380cc80RUN
ldconfig
10/04/2021 6:26 PM UTC
sha256:c8ba94b40687223be2c44d233d941c18b38eac45acecb811402456c876cf9d8aRUN
mkdir /host_pwd
10/04/2021 6:26 PM UTC
sha256:b4efbce1253748a1325d0ef7e7ff3f54626ae7020ff18fd20cec0b25fd466151COPY
multi:6b63e3bee468708fc02238840b8fd441f825c87dd8bda4d69287a19018e66ab3 in /usr/src/
10/04/2021 6:26 PM UTC
sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENV
UCX_MEMTYPE_CACHE=n
10/04/2021 6:26 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
10/04/2021 6:26 PM UTC
sha256:89d92203923770af8d9a7ef25444d4ee84991b92020c4d9d5d02df8bc4841a89RUN
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
10/04/2021 6:26 PM UTC
sha256:3e225d046e88e5a757e3c0d17dd0d4f592ca53c8543e51ddb9cb447d95ce9353RUN
apt-get update -y &&
  DEBIAN_FRONTEND=noninteractive apt-get install -y --no-install-recommends hwloc libev4 libhwloc15 libnuma1 openssh-client &&
  rm -rf /var/lib/apt/lists/*
10/04/2021 6:26 PM UTC
sha256:79a55db1f994954186873c7c686f6b171fe84a58dd8d0fdc6d62ecb9f79321d9RUN
ldconfig
10/04/2021 6:25 PM UTC

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