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
01/31/2025 11:01 PM UTC
sha256:391c6d0a489e94a9e7fa2f4ee817c3ff3b4df28275c1844d2d12609d78f00535COPY
multi:52fcae93da0451d45e0d44b7ef7a703710713deb56a10cf552783294cde62b00 in /usr/local/namd/
01/31/2025 11:01 PM UTC
sha256:24b2158f432dbbe91a05165671002f5d28d605f95e3bf98b2f46fa21fd1f8be0RUN
mkdir -p /usr/local/namd/
01/31/2025 11:01 PM UTC
sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENTRYPOINT
/opt/nvidia/nvidia_entrypoint.sh
11/22/2024 6:22 PM UTC
sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENV
NVIDIA_PRODUCT_NAME=CUDA
11/22/2024 6:22 PM UTC
sha256:18ef190c1b6c9d96dbbd26f49ec1548ab03a7746ca5877eed3e8c6d39a8c762eCOPY
nvidia_entrypoint.sh /opt/nvidia/
11/22/2024 6:22 PM UTC
sha256:6aee6792f0ce4b47d774df27fb918aace91ef8d468dd9a214eba9a845ad52cd9COPY
entrypoint.d/ /opt/nvidia/entrypoint.d/
11/22/2024 6:22 PM UTC
sha256:835e4741a0ed629c57f53388056767b4f1fad8a94e8513d0a49deb565e276141RUN
TARGETARCH=amd64 apt-mark hold ${NV_LIBCUBLAS_PACKAGE_NAME} ${NV_LIBNCCL_PACKAGE_NAME}
11/22/2024 6:22 PM UTC
sha256:ed090066e06c7eaa241e8fc89f9ec6272b77d864f132c5f826b0a9a7837b18b9RUN
TARGETARCH=amd64 apt-get update &&
  apt-get install -y --no-install-recommends cuda-libraries-12-6=${NV_CUDA_LIB_VERSION} ${NV_LIBNPP_PACKAGE} cuda-nvtx-12-6=${NV_NVTX_VERSION} libcusparse-12-6=${NV_LIBCUSPARSE_VERSION} ${NV_LIBCUBLAS_PACKAGE} ${NV_LIBNCCL_PACKAGE} &&
  rm -rf /var/lib/apt/lists/*
11/22/2024 6:22 PM UTC
sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4LABEL
maintainer=NVIDIA CORPORATION <cudatools@nvidia.com>
11/22/2024 6:22 PM UTC

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