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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
sha256:092021dc8b2f4eab4a0f17cdcdabea618b2d185e2cb7b476d38f389e838b73a0RUN
ldconfig
02/14/2019 10:56 PM UTC
sha256:2bb77eba4d8966a5b43e05792b637bf7ff0aa4afb0ba17d5efa295492145d082COPY
file:6f957a71a086ab3c0bfca9d2ef95a6676f4aedec5db34afd0cb23b8ef4273bb8 in /etc/ld.so.conf.d/nvidia.conf
02/14/2019 10:56 PM UTC
sha256:c48bdc565d1feb3a44186fb31084528b5757a93c9ae833eb850f10bd2fbbfe7aRUN
mkdir -p /host_pwd
02/14/2019 10:56 PM UTC
sha256:2691e5fba0f06132cc018fe523856e046f5e6f47b272d9bb0bd034021171bcb3COPY
dir:f09f26e48dd8762a28eedc5741e76961c9aaf7bb53cbaedeeca16020b1c130e9 in /usr/local/namd/bin
02/14/2019 10:56 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
02/14/2019 10:56 PM UTC
sha256:07be4130897bd606d4cac374bfac55393e45f5af04958fdea195dcc788004cdcRUN
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/*
02/14/2019 10:56 PM UTC
sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENV
NVIDIA_REQUIRE_CUDA=cuda>=9.1
01/30/2019 10:52 PM UTC
sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENV
NVIDIA_DRIVER_CAPABILITIES=compute,utility
01/30/2019 10:52 PM UTC
sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENV
NVIDIA_VISIBLE_DEVICES=all
01/30/2019 10:52 PM UTC
sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENV
LD_LIBRARY_PATH=/usr/local/nvidia/lib:/usr/local/nvidia/lib64
01/30/2019 10:52 PM UTC

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