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UIUC
NAMD
Container
UIUC
NAMD

NAMD is a parallel molecular dynamics code designed for high-performance simulation of large biomolecular systems. NAMD uses the popular molecular graphics program VMD for simulation setup and trajectory analysis.

LayerLabelCreated
sha256:511aa82dd17ca4c43ff1f2b4311d75caceaeeb91acd7acefdd759d6f01da3301RUN
ldconfig
11/06/2018 10:14 PM UTC
sha256:8227d3f831d80574e6dc8c2cae136cacb54fd8223da2f55c2c44a60995286f6dCOPY
file:6f957a71a086ab3c0bfca9d2ef95a6676f4aedec5db34afd0cb23b8ef4273bb8 in /etc/ld.so.conf.d/nvidia.conf
11/06/2018 10:13 PM UTC
sha256:ff5af61fc63c68a2b3833757c804a7ad3c0efc380b4c99b6d06070b88d5b7a26RUN
mkdir -p /host_pwd
11/06/2018 10:13 PM UTC
sha256:dcf3052a4c5c0f9951bed641a0aa4615932fa9d9b60edef7ac4847ddd3bba12dCOPY
dir:844084bef299fcf63414ef290d562ca1d21bfa2e448de326442a9e1d04408d9d in /usr/local/namd/bin
11/06/2018 10:13 PM UTC
sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENV
PATH=/usr/local/nvidia/bin:/usr/local/cuda/bin:/usr/local/sbin:/usr/local/bin:/usr/sbin:/usr/bin:/sbin:/bin:/usr/local/namd/bin
11/06/2018 10:13 PM UTC
sha256:e0b4cd097278984e6904b94b8786949af91869d2e781797f24af49c5f6cceea6RUN
export DEBIAN_FRONTEND=noninteractive &&
  apt-get update &&
  apt-get install --no-install-recommends -y libmlx5-1 libmlx4-1 ssh-client librdmacm1 libibverbs1 libdapl2 &&
  apt-get autoremove -y &&
  apt-get clean &&
  apt-get autoclean &&
  rm -rf /var/lib/apt/lists/*
11/06/2018 10:13 PM UTC
sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENV
NVIDIA_REQUIRE_CUDA=cuda>=9.1
10/31/2018 11:41 PM UTC
sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENV
NVIDIA_DRIVER_CAPABILITIES=compute,utility
10/31/2018 11:41 PM UTC
sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENV
NVIDIA_VISIBLE_DEVICES=all
10/31/2018 11:41 PM UTC
sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENV
LD_LIBRARY_PATH=/usr/local/nvidia/lib:/usr/local/nvidia/lib64
10/31/2018 11:41 PM UTC

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