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Configure engines on supercomputers

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Kristof Farkas-Pall edited this page Dec 11, 2017 · 1 revision

Blue Waters

OpenMM

  1. Install miniconda or anaconda (2 or 3).
  2. conda config --add channels omnia --add channels conda-forge
  3. conda install -c omnia/label/dev --yes openmm-cuda75

Then in the run script:

  1. module load cudatoolkit
  2. export PATH=/path/to/(mini|ana)conda/bin:$PATH
  3. export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/path/to/(mini|ana)conda/lib
  4. export OPENMM_CUDA_COMPILER=$CUDATOOLKIT_HOME/bin/nvcc
  5. aprun -n 1 python -m simtk.testInstallation
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