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Make `get_openmm_platform` set threads to 1 if using NoCutoff #704

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IAlibay opened this issue Feb 6, 2024 · 0 comments · May be fixed by #752

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IAlibay commented Feb 6, 2024

We should change our handling of https://github.com/OpenFreeEnergy/openfe/blob/main/openfe/protocols/openmm_rfe/_rfe_utils/compute.py#L11 to optionally take in a hint for the type of simulation being used and have it set threads to 1 when you're doing a nocutoff / gas phase simulation.

We could do this at the protocol level, but looking at things it seems like it'll cause a lot of code repetition.

IAlibay linked a pull request

that will close this issue

Compute selection: deviceIndex & enforce 1 thread in vacuum #752

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2 tasks

IAlibay linked a pull request

that will close this issue

Compute selection: deviceIndex & enforce 1 thread in vacuum #752

Open

2 tasks

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