choderalab / openmmtools

A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
http://openmmtools.readthedocs.io
MIT License
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`test_storage_reporter_and_string` test segfaults sometimes #752

Open mikemhenry opened 1 month ago

mikemhenry commented 1 month ago

Spent some time on this, it segfaults when trying to read the sampler from the reporter sampler = self.SAMPLER.from_storage(reporter) It passes for TestExtraSamplersMultiStateSampler and TestMultiStateSampler but segfaults when testing TestReplicaExchange. Poking around with pdb, I think the issue is the nc ends up in a weird state. I think the next step is to make a script that can reproduce this issue outside our pytest framework.