Avoid reading in an invalid sample, triggering an invalid memory access

proteneer / timemachine

Differentiate all the things!

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Closed badisa closed 2 months ago

badisa commented 2 months ago

Doesn't impact correctness of water sampling.
Happens when the number of proposals left is fewer than the batch size. In this case the samples that are selected for the idx in the batch are stale and may be sampling invalid states. In the case that the final mol (by idx) was selected and it was a targeted inner move then the index of the new sample would be out of bounds triggering a failure. A very rare occurrence which is why this was not caught initially.

proteneer commented 2 months ago

did cuda-memcheck catch the illegal out of access before the patch was applied?

badisa commented 2 months ago

did cuda-memcheck catch the illegal out of access before the patch was applied?

Yes, the added test does fail under compute-sanitizer (the latest version of cuda-memcheck) without this change.