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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:d5f233f405476e2954e42e0857677dc07256499480a41d6196d051dce804d3c7COPY
file:53174ca831b39671343a73d47b43d8797e19ce79989fa965eb83bf97538e0c6c in /usr/local/cuda/lib64/libcufft.so.10
06/21/2020 9:44 PM UTC
sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENTRYPOINT
["/usr/bin/nventry" "-gpu_base_dir=/usr/local/gromacs/"]
06/21/2020 9:44 PM UTC
sha256:e2879deb7ff0d40f9f748fdb01eeb1ad02d2eb7eebf227ea6818297f8fe20ce8COPY
file:9914cfe1bc2773862f32ebbcde345082db1e0a84f914c10f26a967a713fc746d in /usr/bin/nventry
06/21/2020 9:44 PM UTC
sha256:7f06a99d442da69475f06a9564682e942e390ebb836fcf19c3536aca86d0552eRUN
mkdir /host_pwd
06/21/2020 9:44 PM UTC
sha256:058a16a1c64060d5dd7d5955617dab02674349da8ff722e7833afa237bccad46COPY
multi:666a9509e97fa95b70020d5967c0ee4ace125602bf215dcd67784543cf1955c1 in /usr/src/
06/21/2020 9:44 PM UTC
sha256:2a025f4d62c1158c4b39fb956755f3f1a3dd85d1cbc7d7b327a5660078f79b81COPY
dir:81fca821fd7090031a759c249dc688b39231c9d77609f14e1a80cebe2cdb4361 in /usr/local/gromacs
06/21/2020 9:44 PM UTC
sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENV
LD_LIBRARY_PATH=/usr/local/fftw/lib:/usr/local/cuda/lib:/usr/local/cuda/lib64:
06/21/2020 9:44 PM UTC
sha256:297d9cae687e852cec8e6906c8deb995e44b2f5078b3538c8d500d81f1f8b82cCOPY
dir:eea5c1ddffdb939a4115b3a29111115600b0710857b3407627a548987974c182 in /usr/local/fftw
06/21/2020 9:44 PM UTC
sha256:30c8e730ba3c3582ab4fd21cc1965ce8fb6dece696b804dd21793cc9da3ba2feRUN
apt-get update -y &&
  DEBIAN_FRONTEND=noninteractive apt-get install -y --no-install-recommends python python3 &&
  rm -rf /var/lib/apt/lists/*
06/21/2020 9:44 PM UTC
sha256:cfab22f65f65782465fce6edf219fe7d2b29454d0329d3f344f474f1aad5d7a0RUN
apt-get update -y &&
  DEBIAN_FRONTEND=noninteractive apt-get install -y --no-install-recommends libgfortran3 libgomp1 &&
  rm -rf /var/lib/apt/lists/*
06/21/2020 9:43 PM UTC