Comments (2)
leeping
commented on July 4, 2024
Thanks for the report (and sorry for the late response). I haven't seen this happen before, but I believe what could be happening is the quantum chemistry program is failing to run for some reason, but geomeTRIC does not catch the error code and continues to read the same output file over and over. How often is this happening? Are you able to reproduce it on a local instance?
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corinwagen
commented on July 4, 2024
Good question - I've just tried a few times, and it seems to converge locally. I've also tightened up a few convergence settings to reduce gradient noise, so it might be that noisy gradients are confusing geomeTRIC somehow. Either way it seems like this isn't something you need to worry about; I'll reproduce everything locally in future. Sorry.
from geometric.
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