OpenFreeEnergy / gufe

grand unified free energy by OpenFE
https://gufe.readthedocs.io
MIT License
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multi-GPU execution for single `ProtocolDAG` #221

Open dotsdl opened 1 year ago

dotsdl commented 1 year ago

There is interest in a general approach for writing Protocols that require or request multiple GPUs to complete their workloads within a single ProtocolDAG. Specifically, this means that individual ProtocolUnits in the ProtocolDAG would require or request 0 or more GPUs.

Our proposed approach for this:

This issue will track our work toward achieving this goal. Any user stories that would make use of such a feature should be added as comments to this issue; they will form the substrate for discussion to ensure the solution sufficiently generalizes.