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:bd992278054fd1daf0c38d9350bdf92c3db432838a7a694c867ba5f2cc8d25b8RUN
apt-get update -y &&
  DEBIAN_FRONTEND=noninteractive apt-get install -y --no-install-recommends libgfortran5 time &&
  rm -rf /var/lib/apt/lists/*
07/22/2025 12:54 PM UTC
sha256:7ffa552d7915cae236365e1232285cbd1922b13349e20686cc75376629c5b5d5RUN
apt-get update -y &&
  DEBIAN_FRONTEND=noninteractive apt-get install -y --no-install-recommends ansifilter libgfortran5 &&
  rm -rf /var/lib/apt/lists/*
07/22/2025 12:54 PM UTC
sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENTRYPOINT
["/usr/bin/nventry" "-build_base_dir=/usr/local/gromacs" "-build_default=arm_neon_asimd"]
07/22/2025 12:54 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
07/22/2025 12:54 PM UTC
sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENTRYPOINT
["/usr/bin/nventry" "-try_lazy_loading"]
07/22/2025 12:54 PM UTC
sha256:38a8ce49e262a983b4e052528c7006e16734f31aa41da6b1d8420500b5997407COPY
file:bca4cbd12ffb000bce39e8bd18294840051e279cd07f8087eb613a4076640e20 in /usr/bin/nventry
07/22/2025 12:54 PM UTC
sha256:6ec0bb7f5efc199f3bc17ec76aed1727ffa62a254fdb915cc12d27583d9e9535RUN
ldconfig
07/22/2025 12:54 PM UTC
sha256:51de0b3f7ba297ef2bf741b1257de84e5109b98a0bd25c3d0eca437b2d80eeb1RUN
mkdir /host_pwd
07/22/2025 12:54 PM UTC
sha256:64733b15d5864028d32cb715f4e789e097d37eebdede528e8b7248fc42533164COPY
multi:7630d45cb9c9192f939b7a1809b9d9adf39c1e86e71b3afeeea14667d973455c in /usr/src/
07/22/2025 12:54 PM UTC
sha256:7b8eef4b52831933858a95eaf28fc5ab481a33995cfc1563ad056769eed0d806RUN
ldconfig
07/22/2025 12:54 PM UTC