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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
    		03/01/2022 5:54 PM UTC
    sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4COPY
    dir:7e07abb3e12322b8819b0c92e001dd61562552fed87832a96448e22c202d138e in /usr/local/namd
    		03/01/2022 5:54 PM UTC
    sha256:7a6a28831c41bf0f3f7587a1594e417b359d8a3763f8e930bc3d8c33dd147020RUN
    apt-get update -y &&
  DEBIAN_FRONTEND=noninteractive apt-get install -y --no-install-recommends tcl &&
  rm -rf /var/lib/apt/lists/*
    		03/01/2022 5:53 PM UTC
    sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENTRYPOINT
    /usr/bin/nventry
    		03/01/2022 5:53 PM UTC
    sha256:0385c27c8c1ec5579bb4f075d5d63cfa7816d90ec557038be6fec697ba2385e6COPY
    file:b24c557a750ad68d818204b07988269fc237aa0a39c25edfe26d1bfb3bcc649b in /usr/bin/nventry
    		03/01/2022 5:53 PM UTC
    sha256:d4ce07ef90980e3b84e4428808b56172a682b014096388a6e6669c58eb233e7aRUN
    ldconfig
    		03/01/2022 5:53 PM UTC
    sha256:2f203d2e80e0d1380b39809f2249767511c84fac6592a78c88bc6132a95e73dfRUN
    mkdir /host_pwd
    		03/01/2022 5:53 PM UTC
    sha256:6609126d2c4d449a033a2cf00bad9d78e039bf1d5dc9d4fb0efbd659a152010cCOPY
    multi:ad13b1ed5c5f722da4562a0a608a8a5692682f633b12cb90e75e984b06ea9c77 in /usr/src/
    		03/01/2022 5:53 PM UTC
    sha256:ad6065729edab916e6ce917eccce2d2bc54002d7c2987dd913be5994263e89c0RUN
    ldconfig
    		03/01/2022 5:53 PM UTC
    sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENV
    LD_LIBRARY_PATH=/usr/local/cuda/lib:/usr/local/cuda/lib64: NVIDIA_DRIVER_CAPABILITIES=compute,utility NVIDIA_REQUIRE_CUDA=cuda>=11.4 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
    		03/01/2022 5:53 PM UTC

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