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Published 20 hours ago • verified publisher icon torchmd

Gradient Checkpointing Error

Open shenoynikhil opened this issue 1 year ago • 1 comments

I was trying to use gradient checkpointing with TorchMD model. For some reason, I get this gradient mismatch whenever the warning pops up

https://github.com/torchmd/torchmd-net/blob/8a1be712a397d88eed82ae12066f1533f12152ee/torchmdnet/models/utils.py#L492-L499

shenoynikhil avatar Mar 23 '24 06:03 shenoynikhil

I believe this should be ok to ignore if you are ok with its message (a.i. you know the cutoff is such that some atoms are left alone). If you know for a fact this is not the case but the message pops up anyway then this is a bug.

RaulPPelaez avatar Mar 25 '24 07:03 RaulPPelaez