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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:fe614d133d0eb33be92050f08310055ff17089ffd969b54cccb520a4620687a5COPY
file:2860c3c5b01848494c900917934bfa8c12d0da8e252148f98b035216f0d46ab1 in /usr/local/cuda/lib64/libcufft.so.10
06/21/2020 9:57 PM UTC
sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENTRYPOINT
["/usr/bin/nventry" "-gpu_base_dir=/usr/local/gromacs/"]
06/21/2020 9:57 PM UTC
sha256:7fa731fb0adda7322f95a300ee85ab4f2fd81ff1323901a911462131273144c0COPY
file:c813e4e7cb2ea33631ab8258041006294b37066e906c14a49ffcfdb4eac52c5c in /usr/bin/nventry
06/21/2020 9:57 PM UTC
sha256:4404644706de834817cbf2e19c27f51bf4ad83bb36501052fec7a9e270e27317RUN
mkdir /host_pwd
06/21/2020 9:57 PM UTC
sha256:a964c73b7eb03f55a41567301ef7c55afbfd242391c43ee69962cfc955612ad0COPY
multi:168191959ac20a080e603073de9e3ed794649bb6cd84c110ff490e34e3d21426 in /usr/src/
06/21/2020 9:57 PM UTC
sha256:5eec2d058cceae3373f24598ccaa281a9bf169ca403ae0bd169cb0e51d2023acCOPY
dir:a1ec1cea01b97da13588c4d502b5f8f26b46597741c527062c6489f7a1d45394 in /usr/local/gromacs
06/21/2020 9:57 PM UTC
sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENV
LD_LIBRARY_PATH=/usr/local/fftw/lib:/usr/local/cuda/lib:/usr/local/cuda/lib64:
06/21/2020 9:57 PM UTC
sha256:aa5cb8f871be86a1e6127525abe132efac0f2312bdcb6e9b1d2683fbaabcd75dCOPY
dir:386460ec8ea1c6da4722c21910dc0aa3a4323cebb9a08f27ffdcd78803bbb574 in /usr/local/fftw
06/21/2020 9:57 PM UTC
sha256:12355f37d402b121fc21d090ba70508c7a653c265d83e01d9b216628ed4d241dRUN
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 9:57 PM UTC
sha256:667d4337662cfb041a2188f8973f72b8fa29a4f52f89c7ff678e96015724d5ffRUN
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 9:56 PM UTC