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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:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENV
PATH=/usr/local/namd/bin:/usr/local/nvidia/bin:/usr/local/cuda/bin:/usr/local/sbin:/usr/local/bin:/usr/sbin:/usr/bin:/sbin:/bin:/usr/local/namd
05/31/2022 8:11 PM UTC
sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4COPY
dir:9d6238bf609a600aca4a102d6e924e6db15ed6b89dc0a869183757ac45ea1d08 in /usr/local/namd
05/31/2022 8:11 PM UTC
sha256:224338840b67337df704f28cc760bda9c7f5bda2a77d12c7b9cbd0f9f5a09d04RUN
apt-get update -y &&
  DEBIAN_FRONTEND=noninteractive apt-get install -y --no-install-recommends tcl &&
  rm -rf /var/lib/apt/lists/*
05/31/2022 8:11 PM UTC
sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENTRYPOINT
/usr/bin/nventry
05/31/2022 8:11 PM UTC
sha256:ddf8632ecaec494117c064c0a1d53f7c9bc58f3a0e5ae9c07f4b9c914c13286fCOPY
file:b24c557a750ad68d818204b07988269fc237aa0a39c25edfe26d1bfb3bcc649b in /usr/bin/nventry
05/31/2022 8:11 PM UTC
sha256:e658973cf6141693ae7488525a004a7cfe07a3ec6d56b39bb3b65cb1c5b80d01RUN
ldconfig
05/31/2022 8:10 PM UTC
sha256:ab71ddf891b9ff33486f5185fd9a42b988ead4c09068e66bc82dc44deb3f8403RUN
mkdir /host_pwd
05/31/2022 8:10 PM UTC
sha256:3a21726b670e9298c8d34efb6b3d1fdaefe79d9e81a4ce4b7fe97e7419675882COPY
multi:b9d4ea794d8fd6ab9a30867b36205fba6d1835448a602820d892ddf62651ced9 in /usr/src/
05/31/2022 8:10 PM UTC
sha256:53ff48afc1131e58df4843df7cdc5821279b8716c0a48aca20a6bc349d1603abRUN
ldconfig
05/31/2022 8:10 PM UTC
sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENV
LD_LIBRARY_PATH=/usr/local/cuda/lib:/usr/local/cuda/lib64: NVIDIA_DRIVER_CAPABILITIES=compute,utility NVIDIA_REQUIRE_CUDA=cuda>=11.7 brand=tesla,driver>=470,driver<471 brand=tesla,driver>=460,driver<461 brand=tesla,driver>=450,driver<451 brand=tesla,driver>=440,driver<441 brand=tesla,driver>=418,driver<419 driver>=450 NVIDIA_VISIBLE_DEVICES=all PATH=/usr/local/nvidia/bin:/usr/local/cuda/bin:/usr/local/sbin:/usr/local/bin:/usr/sbin:/usr/bin:/sbin:/bin:/usr/local/namd
05/31/2022 8:10 PM UTC

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