ACEsuit / mace

MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
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Warning on float64 training with PyTorch 2.1 #306

Closed ilyes319 closed 5 months ago

ilyes319 commented 5 months ago

PyTorch 2.1 has a known bug preventing training in float64: https://discuss.pytorch.org/t/tensors-of-the-same-index-must-be-on-the-same-device-and-the-same-dtype-except-step-tensors-that-can-be-cpu-and-float32-notwithstanding/190335

There are three workarounds:

As PyTorch seems to fix that in the next release, I recommend just making the first point. If it is not fixed in 2.2, then we should try the last point.