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:acd2fd55b457e4814bbb9ba1fc84210f1776d2bfc19389869ba5ecb9a257b51dRUN
apt-get update -y &&
  DEBIAN_FRONTEND=noninteractive apt-get install -y --no-install-recommends libgfortran5 time &&
  rm -rf /var/lib/apt/lists/*
06/13/2025 5:45 PM UTC
sha256:2add42593c0d39d797c9ffbeb25da56a79c02dd183a227935b1d7f4d7f63de4eRUN
apt-get update -y &&
  DEBIAN_FRONTEND=noninteractive apt-get install -y --no-install-recommends ansifilter libgfortran5 &&
  rm -rf /var/lib/apt/lists/*
06/13/2025 5:45 PM UTC
sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENTRYPOINT
["/usr/bin/nventry" "-build_base_dir=/usr/local/gromacs" "-build_default=arm_neon_asimd"]
06/13/2025 5:44 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
06/13/2025 5:44 PM UTC
sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENTRYPOINT
["/usr/bin/nventry" "-try_lazy_loading"]
06/13/2025 5:44 PM UTC
sha256:57bcb31fb3291466458e05689acf266a18e30fb07881c52860535c154d18078fCOPY
file:bca4cbd12ffb000bce39e8bd18294840051e279cd07f8087eb613a4076640e20 in /usr/bin/nventry
06/13/2025 5:44 PM UTC
sha256:2454442c0bfa86d911adac9e669174fcfaed67a3f81b8963bb53758b46eb16b2RUN
ldconfig
06/13/2025 5:44 PM UTC
sha256:03cd2cec2f24ed13e73023ce04d1e115508a2c5332b71ea204dca18948cbd111RUN
mkdir /host_pwd
06/13/2025 5:44 PM UTC
sha256:74bc77b3e7d9c14bd164807b6026d1d4bd79d753050f23fa58a6c875935f3761COPY
multi:3a4893167f8b92a2cef74c17d78a6c95c768424e954bd46a6366ce709d9bb659 in /usr/src/
06/13/2025 5:44 PM UTC
sha256:1eaa6491d51c44f60b32bdba922c27195754fe01d59b9adfb82bb4da7e5c61feRUN
ldconfig
06/13/2025 5:44 PM UTC