NVIDIA
openmm
Container
NVIDIA
openmm

OpenMM is a high performance toolkit for molecular simulation

LayerLabelCreated
sha256:2fa53e6a38a9291732d4804890b704f553e372435a97d3d5226387531ced8237RUN
ldconfig &&
  apt update &&
  apt upgrade -yqq
06/14/2024 10:32 PM UTC
sha256:26584e432dbd7372687981cc84d0199c283a788bba07146137333332841e50e4COPY
dir:5853d94ff71e68f06786914fc2ba3d12517ebe4bc931b6c9ec308b49caf73ec9 in /usr/local/lib/python3.10/dist-packages/
06/14/2024 10:18 PM UTC
sha256:b425774dae071edbd6f76a6c0b647ac013275d7550a856f77aeda7ce8e7ae1f6RUN
update-alternatives --install /usr/bin/python python /usr/bin/python3.10 1
06/14/2024 10:18 PM UTC
sha256:f9856bf955c28076731fec24d1ff61ba0ea6f09aed2883a5468c8504dfec6dfcRUN
apt-get update -y &&
  DEBIAN_FRONTEND=noninteractive apt-get install -y --no-install-recommends python3-numpy &&
  rm -rf /var/lib/apt/lists/*
06/14/2024 10:18 PM UTC
sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4RUN
apt-get update -y &&
  DEBIAN_FRONTEND=noninteractive apt-get install -y --no-install-recommends python3 &&
  rm -rf /var/lib/apt/lists/*
06/14/2024 10:17 PM UTC
sha256:8843a50b1d8c28ecb98ab5833dd5cc675098554bffa59be236b0311d0cb26e9fRUN
apt-get update -y &&
  DEBIAN_FRONTEND=noninteractive apt-get install -y --no-install-recommends cuda-nvcc-12-0 &&
  rm -rf /var/lib/apt/lists/*
06/14/2024 10:16 PM UTC
sha256:a0e1e89a23e4076281d9127b5115ecf20addaf4540599887bc58b841b10d5769RUN
ldconfig
06/14/2024 10:16 PM UTC
sha256:c0a62f0f18f0136018facd55416e96a37d04e9b9aaaa34341541824ec2bbf77bRUN
apt-get update &&
  apt-get install -yqq wget &&
  wget https://developer.download.nvidia.com/compute/cuda/repos/ubuntu2204/x86_64/cuda-keyring_1.1-1_all.deb &&
  dpkg -i cuda-keyring_1.1-1_all.deb &&
  apt-get update &&
  apt-get install -y cuda-compat-12-0 &&
  ln -s /opt/nvidia/hpc_sdk/Linux_x86_64/23.1/cuda/12.0 /usr/local/cuda
06/14/2024 10:16 PM UTC
sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENV
LD_LIBRARY_PATH=/opt/nvidia/hpc_sdk/Linux_x86_64/23.1/comm_libs/12.0/nvshmem/lib:/opt/nvidia/hpc_sdk/Linux_x86_64/23.1/comm_libs/nvshmem/lib:/opt/nvidia/hpc_sdk/Linux_x86_64/23.1/comm_libs/nccl/lib:/opt/nvidia/hpc_sdk/Linux_x86_64/23.1/math_libs/lib64:/opt/nvidia/hpc_sdk/Linux_x86_64/23.1/compilers/lib:/opt/nvidia/hpc_sdk/Linux_x86_64/23.1/cuda/lib64:/opt/nvidia/hpc_sdk/Linux_x86_64/23.1/comm_libs/hpcx/latest/hcoll/lib:/opt/nvidia/hpc_sdk/Linux_x86_64/23.1/comm_libs/hpcx/latest/ompi/lib:/opt/nvidia/hpc_sdk/Linux_x86_64/23.1/comm_libs/hpcx/latest/nccl_rdma_sharp_plugin/lib:/opt/nvidia/hpc_sdk/Linux_x86_64/23.1/comm_libs/hpcx/latest/sharp/lib:/opt/nvidia/hpc_sdk/Linux_x86_64/23.1/comm_libs/hpcx/latest/ucx/mt/lib:/opt/nvidia/hpc_sdk/Linux_x86_64/23.1/comm_libs/hpcx/latest/ucx/mt/lib/ucx:::/usr/local/openmm/lib/:/opt/nvidia/hpc_sdk/Linux_x86_64/23.1/cuda/12.0/targets/x86_64-linux/lib/
06/14/2024 10:16 PM UTC
sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4COPY
dir:2888aefa7aaafa2b650ea17fd8c1a24015cd63be5afa83e360b94d8aeaca0aea in /opt/nvidia/hpc_sdk/Linux_x86_64/23.1/comm_libs/12.0/nvshmem
06/14/2024 10:16 PM UTC

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