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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:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4CMD
/bin/bash
11/21/2017 2:06 AM UTC
sha256:76db9e80d16bd136fde123c52af22f2ba0ab4f6c8123f045f3e0f0c2f5184c08RUN
chmod -R a+w /workspace
11/21/2017 2:06 AM UTC
sha256:6cb19c6e7375742f4bc4ef58d27e11bc3de8ca0028f36ee578913f252d79ec46COPY
dir:49a248cd4ca2011910b1b9386871acdb348cc02ccd24f4df936d477804af0043 in /workspace/examples
11/21/2017 2:06 AM UTC
sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENV
PATH=/opt/namd:/usr/local/nvidia/bin:/usr/local/cuda/bin:/usr/local/sbin:/usr/local/bin:/usr/sbin:/usr/bin:/sbin:/bin
11/21/2017 2:06 AM UTC
sha256:e9f9e8f970e4bc87566ef57639946f237a8730118b16df2af2ded1d8d8a9ae7fRUN
cd namd_install &&
  chmod +x build.sh &&
  ./build.sh &&
  mkdir /opt/namd &&
  cp /namd_install/namd2* /opt/namd/ &&
  cp /namd_install/psfgen* /opt/namd/ &&
  cp /namd_install/charmrun /opt/namd/ &&
  ln -s /opt/namd/namd2.12.171025-multicore-memopt /opt/namd/namd-multicore-memopt &&
  ln -s /opt/namd/namd2.12.171025-multicore /opt/namd/namd-multicore &&
  ln -s /opt/namd/namd2.12.171025-verbs-memopt /opt/namd/namd-verbs-memopt &&
  ln -s /opt/namd/namd2.12.171025-verbs /opt/namd/namd-verbs &&
  rm -rf /namd_install
11/21/2017 2:06 AM UTC
sha256:0c9fa151e12b3de2019e407821729dc8ef2c36637f2e7ee457d66f0821ba9d49COPY
dir:72d44bbaa067c04148fd2d124131d5ff804be5f41b53777aa0c662a9d14aa5a2 in /namd_install/
11/21/2017 1:42 AM UTC
sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4LABEL
maintainer=NVIDIA CORPORATION <cudatools@nvidia.com>
11/21/2017 1:42 AM UTC
sha256:a898f5b121683159367432a9f192f9703c9421281de54e0d39cd0db6323c1290RUN
apt-get update &&
  apt-get install -y --no-install-recommends wget vim git csh ssh openssh-client openssh-server net-tools ethtool perl lsb-release iproute2 pciutils libnl-route-3-200 kmod libnuma1 lsof python-libxml2 libibverbs-dev libibverbs1 librdmacm1 librdmacm-dev rdmacm-utils libibmad-dev libibmad5 infiniband-diags libmlx5-1 libmlx4-1 &&
  rm -rf /var/lib/apt/lists/*
11/21/2017 12:06 AM UTC
sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4LABEL
maintainer=NVIDIA CORPORATION <cudatools@nvidia.com>
11/21/2017 12:06 AM UTC
sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENV
LIBRARY_PATH=/usr/local/cuda/lib64/stubs:
11/04/2017 10:59 PM UTC

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