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:d07437bbe1a87cb7db88f19c3cb56521e3c90f53954318b1d7ec43f03dcf2fd8RUN
apt-get update -y &&
  DEBIAN_FRONTEND=noninteractive apt-get install -y --no-install-recommends libgfortran5 time &&
  rm -rf /var/lib/apt/lists/*
11/20/2025 2:58 PM UTC
sha256:a13c992db11c7a9d6f06d0643af5c17027a060207cc702eac8d12ca82c9cd47dRUN
apt-get update -y &&
  DEBIAN_FRONTEND=noninteractive apt-get install -y --no-install-recommends ansifilter libgfortran5 &&
  rm -rf /var/lib/apt/lists/*
11/20/2025 2:58 PM UTC
sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENTRYPOINT
["/usr/bin/nventry" "-build_base_dir=/usr/local/gromacs" "-build_default=arm_neon_asimd"]
11/20/2025 2:58 PM UTC
sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENV
LANG=en_US.UTF-8 LC_CTYPE=C PATH=/usr/local/gromacs/bin:/usr/local/nvidia/bin:/usr/local/cuda/bin:/usr/local/sbin:/usr/local/bin:/usr/sbin:/usr/bin:/sbin:/bin
11/20/2025 2:58 PM UTC
sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENTRYPOINT
["/usr/bin/nventry" "-try_lazy_loading"]
11/20/2025 2:58 PM UTC
sha256:676b0b9dec3265a9d19081c6be699b139987672927d5a58fb19115bfcdc2d90aCOPY
file:bca4cbd12ffb000bce39e8bd18294840051e279cd07f8087eb613a4076640e20 in /usr/bin/nventry
11/20/2025 2:58 PM UTC
sha256:c41ccf90c675ab75e472675bb270a237a32c67efad8dedaf00224d05a5d31923RUN
ldconfig
11/20/2025 2:58 PM UTC
sha256:3626cbf3a8cc083fdaa7ee84c2b59fb99d6453d94d696f78bd7b591d682e9b5cRUN
mkdir /host_pwd
11/20/2025 2:58 PM UTC
sha256:045baff759c89cdc965868199ac9fda30ed460c9001236de4d8a8fa97b05a71dCOPY
multi:9f0dd021a570aef4c4aa4c85f990e9e7016ff7163a009d67ca6d4a13ede9fff9 in /usr/src/
11/20/2025 2:58 PM UTC
sha256:5ebe1454cb5e2effa836228cf66d6fcff661501242ba40cd56ab2ef2fbf84a25RUN
ldconfig
11/20/2025 2:58 PM UTC