Increment compute env to use cudatoolkit 11.8 #278
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We've experienced frequent errors with using OpenMM 8.1.1:
openmm.OpenMMException: Error initializing FFT: 5
and the culprint may be `cudatoolkit` 11.7: pytorch/pytorch#88038
In an attempt to address this, pinning to the latest `cudatoolkit`
available on `conda-forge` as of this writing (11.8) to see if these errors
drop in frequency.
dotsdl
added this to the Release 0.5.0 - openfe + gufe 1.0 compatibility, backend Folding@Home compute support milestone
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This appears to be yielding positive results in our use on MSK Iris; merging! |
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We've experienced frequent errors with using OpenMM 8.1.1:
and the culprint may be
cudatoolkit11.7: pytorch/pytorch#88038In an attempt to address this, pinning to the latest
cudatoolkitavailable onconda-forgeas of this writing (11.8) to see if these errors drop in frequency.