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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
sha256:83036606ae389b01226c0590620c3a5038d9e88655b85de24048d370a60939f7RUN
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/*
11/04/2022 9:17 PM UTC
sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENTRYPOINT
["/usr/bin/nventry" "-build_base_dir=/usr/local/gromacs" "-build_default=avx2_256" "-try_lazy_loading"]
11/04/2022 9:16 PM UTC
sha256:a1e08c176120c2e6783a31dff9e7ebbae3c500510720a1019a656ddd03b96721COPY
file:17691762f3b9dd662babe34401759ca7c867889ad718f182f4094e1ee49e677d in /usr/bin/nventry
11/04/2022 9:16 PM UTC
sha256:77454f4107248ea43716297c32772b88af4713caaf78c6c0820ada0c5cba0d1dRUN
ldconfig
11/04/2022 9:16 PM UTC
sha256:e8e802167fd70b712671ad062404bc9d4ab7c21e2f460f23bb1053024eb35143RUN
apt-get update -y &&
  DEBIAN_FRONTEND=noninteractive apt-get install -y --no-install-recommends time &&
  rm -rf /var/lib/apt/lists/*
11/04/2022 9:16 PM UTC
sha256:5e32a66a3d53a94e317ba37646dad1958b72f274467f779dca35bb7bfe8490f8WORKDIR
/host_pwd
11/04/2022 9:16 PM UTC
sha256:364b4f61df8176cf6eee17b844771d6929f7d8fce862a16f3c21a33d3581c332COPY
multi:21df7adddb0c6b70062f8696e1a91b6b7ed098dade8b5c40b3298aec0381a116 in /usr/src/
11/04/2022 9:16 PM UTC
sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENV
UCX_MEMTYPE_CACHE=n
11/04/2022 9:16 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
11/04/2022 9:16 PM UTC
sha256:42b5719cf197ac0a134322e358d3c830868b6de8a609758cd21c79f745f2c765RUN
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
11/04/2022 9:16 PM UTC