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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.

  • LayerLabelCreated
    sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENV
    PATH=/usr/local/namd/bin:/usr/local/openmpi/bin:/usr/local/ucx/bin:/usr/local/nvidia/bin:/usr/local/cuda/bin:/usr/local/charm-8.0.0/bin:/usr/local/pmix/bin:/usr/local/sbin:/usr/local/bin:/usr/sbin:/usr/bin:/sbin:/bin
    		12/08/2025 11:41 PM UTC
    sha256:4a2a79e45e97733d265b9592a3872b36a8ba29b1420597e457213b88395277d3COPY
    dir:fd1896b8cfcc415c498c4375a1c15b270d859de5dd23a1f454a3f4d103afb444 in /usr/local/namd
    		12/08/2025 11:41 PM UTC
    sha256:d62a9337aab2f37ae9da699cc0641c1232b6b0a0080e091306b9a7a8ada8bea4RUN
    apt-get update -y &&
  DEBIAN_FRONTEND=noninteractive apt-get install -y --no-install-recommends tcl &&
  rm -rf /var/lib/apt/lists/*
    		12/08/2025 11:41 PM UTC
    sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENTRYPOINT
    ["/usr/bin/nventry" "-try_lazy_loading"]
    		12/08/2025 11:40 PM UTC
    sha256:efc3444d8535f4c7dc4e9c330fbb2ebdd4ce6c8be390399485c0e9fcb3fd23eaCOPY
    file:bca4cbd12ffb000bce39e8bd18294840051e279cd07f8087eb613a4076640e20 in /usr/bin/nventry
    		12/08/2025 11:40 PM UTC
    sha256:5b326e993e024da05936d91ca1905543ffc168550b28e01130d4f005cee70b17RUN
    ldconfig
    		12/08/2025 11:40 PM UTC
    sha256:d7e7729a5841bedb2b6d70d5afc278c5fc18b97d36f19e2faa4ef3a8b5bc39c1RUN
    mkdir /host_pwd
    		12/08/2025 11:40 PM UTC
    sha256:1c196183c96722548c39bbc2e08077cfe8476e7c60c7565df6c74d7f1b510401COPY
    multi:b6c4c80c2dcd1527f152aa35c11ba24fecbc6d19ab5825884fdaddbedc22fc46 in /usr/src/
    		12/08/2025 11:40 PM UTC
    sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENV
    UCX_MEMTYPE_CACHE=n
    		12/08/2025 11:40 PM UTC
    sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENV
    OMPI_ALLOW_RUN_AS_ROOT=1 OMPI_ALLOW_RUN_AS_ROOT_CONFIRM=1 OMPI_MCA_rmaps_base_oversubscribe=1 PATH=/usr/local/openmpi/bin:/usr/local/ucx/bin:/usr/local/nvidia/bin:/usr/local/cuda/bin:/usr/local/charm-8.0.0/bin:/usr/local/pmix/bin:/usr/local/sbin:/usr/local/bin:/usr/sbin:/usr/bin:/sbin:/bin
    		12/08/2025 11:40 PM UTC