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deepmodeling / deepmd-kit

A deep learning package for many-body potential energy representation and molecular dynamics
https://docs.deepmodeling.com/projects/deepmd/
GNU Lesser General Public License v3.0
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[BUG] Consistent test for DPA2 only reaches around 1e-10 atol between pt & dp #3786

Open iProzd opened 2 months ago

iProzd commented 2 months ago

Bug summary

Consistent test for DPA2 only reaches around 1e-10 atol between pt & dp. Located in repformer_update_g1_has_attn but still needs figuring out.

DeePMD-kit Version

3.0.0a

Backend and its version

PyTorch v2.1.2

How did you download the software?

Offline packages

Input Files, Running Commands, Error Log, etc.

See above.

Steps to Reproduce

See above.

Further Information, Files, and Links

See above.