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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/:/usr/local/nvidia/bin:/usr/local/cuda/bin:/usr/local/sbin:/usr/local/bin:/usr/sbin:/usr/bin:/sbin:/bin
12/12/2023 6:55 PM UTC
sha256:3c1f0c9da8adb32c22fd339f1e9aaa3eaf3eeca78371e4d24fe18c538fd648c4COPY
multi:75b54f8f0d9eef6220fa9f27b4a0db4104a40d8e27c1e6583cf8b168fb41e73a in /usr/local/namd/
12/12/2023 6:55 PM UTC
sha256:fe4718095d61db5dff8817acbe5de2ca3bde578e9ab46d754f436e3b0b39beb3RUN
mkdir -p /usr/local/namd/
12/12/2023 6:55 PM UTC
sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENTRYPOINT
/opt/nvidia/nvidia_entrypoint.sh
11/09/2023 2:23 AM UTC
sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENV
NVIDIA_PRODUCT_NAME=CUDA
11/09/2023 2:23 AM UTC
sha256:f97fdb947b023841d709101c797a8e84a2a4b01e1ecddf527e439c87072c7987COPY
nvidia_entrypoint.sh /opt/nvidia/
11/09/2023 2:23 AM UTC
sha256:a7a6c0fa2cbf5aecde5140ecb97583d8cfe1d497fce4ceaa901b748dc85209daCOPY
entrypoint.d/ /opt/nvidia/entrypoint.d/
11/09/2023 2:23 AM UTC
sha256:c6929cd7fa9336cd521d598d63ebf112fe8c76c61d532b7ad0096ec18a86f740RUN
TARGETARCH=amd64 apt-mark hold ${NV_LIBCUBLAS_PACKAGE_NAME} ${NV_LIBNCCL_PACKAGE_NAME}
11/09/2023 2:23 AM UTC
sha256:1e5a3a4407f889d82571b9aa6253a6d46796d967cedc7be463e2ce100eb33172RUN
TARGETARCH=amd64 apt-get update &&
  apt-get install -y --no-install-recommends cuda-libraries-12-3=${NV_CUDA_LIB_VERSION} ${NV_LIBNPP_PACKAGE} cuda-nvtx-12-3=${NV_NVTX_VERSION} libcusparse-12-3=${NV_LIBCUSPARSE_VERSION} ${NV_LIBCUBLAS_PACKAGE} ${NV_LIBNCCL_PACKAGE} &&
  rm -rf /var/lib/apt/lists/*
11/09/2023 2:23 AM UTC
sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4LABEL
maintainer=NVIDIA CORPORATION <cudatools@nvidia.com>
11/09/2023 2:23 AM UTC

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