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NVIDIA
NVIDIA
openmm
Container
NVIDIA
NVIDIA
openmm

OpenMM is a high performance toolkit for molecular simulation

LayerLabelCreated
07325d37e74f9270129d46ea518fece60a866e6c8ddf3b8ca6a7bf29ea48b729RUN
/bin/sh
06/14/2024 10:32 PM UTC
0416cefc9f2c682b57e046685c7279bb98d54e1918b861ff97990ef6ba5fa392COPY
dir:5853d94ff71e68f06786914fc2ba3d12517ebe4bc931b6c9ec308b49caf73ec9 in /usr/local/lib/python3.10/dist-packages/
06/14/2024 10:18 PM UTC
d716323c9af10e1b9cb2c7969f6ed4664947851f01f38e897658562a53841261RUN
update-alternatives --install /usr/bin/python python /usr/bin/python3.10 1
06/14/2024 10:18 PM UTC
1ff30386d8a5e7a60b5db11a8f000238e15e116d25876bcbe018ef6464f73c89RUN
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
5c530d3735d84f75756bd301f8611a1dc99042dd0f0b77c49bed9917deeedbf9RUN
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
c27fa99e0b4d7314fb78498b6f0f6a777a7472b7de064e3a113fdd6b7601f402RUN
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
aededde389ffede16d5b89bea9a0489d312070e5428a5429d6da4fb8e8543a1fRUN
ldconfig
06/14/2024 10:16 PM UTC
46b9beb89e822e403362b043a8238d3c0c470e455aa0197ef8171f81da759264RUN
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
f23f2d3e7b084f8ac27fa1336583cf3758c39b5fc1eae7ba9d6617c00dfffab5ENV
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
5c278216a1ab66ee06fa0371800a4e9802aacf32a5defc33d72e6cb705e1fa47COPY
dir:2888aefa7aaafa2b650ea17fd8c1a24015cd63be5afa83e360b94d8aeaca0aea in /opt/nvidia/hpc_sdk/Linux_x86_64/23.1/comm_libs/12.0/nvshmem
06/14/2024 10:16 PM UTC