Revisit management of context caches

choderalab / perses

Experiments with expanded ensembles to explore chemical space

http://perses.readthedocs.io

MIT License

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Revisit management of context caches #1084

Open jchodera opened 2 years ago

jchodera commented 2 years ago

We may not need to use separate ContextCache objects for energy computation and replica propagation anymore now that https://github.com/openmm/openmm/pull/3721 has been merged. We could potentially combine a refactor here with some restructuring in openmmtools to minimize the need for each MPI process to cycle through conformations.

jchodera commented 2 years ago

cc #1058: There's a weird issue where setting up a HybridTopologyFactory and running the simulation in the same script causes a >2x slowdown over resuming the simulation in a different process instance.