Alby M. comments

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                                            Alby M.

symbol lookup error: libtorch_cpu.so

Should be closed by #52.

❓ [QUESTION] Error while using potential in lammps. RuntimeError: element 0 of tensors does not require grad and does not have a grad_fn

Hi @n0w0f , can you please include more information about your setup, what you are doing, and in particular anything you are doing differently from our tutorial on Colab (which...

❓ [QUESTION] Error while using potential in lammps. RuntimeError: element 0 of tensors does not require grad and does not have a grad_fn

Does your model not have forces?

❓ [QUESTION] Error while using potential in lammps. RuntimeError: element 0 of tensors does not require grad and does not have a grad_fn

Does the same happen if you run NVE instead? `pair_nequip`/`NequIP` does not yet support stress/pressures (although we are working on this).

❓ [QUESTION] Error while using potential in lammps. RuntimeError: element 0 of tensors does not require grad and does not have a grad_fn

Hm strange. @n0w0f can you please re-download `pair_nequip` (https://github.com/mir-group/pair_nequip), recompile LAMMPS, and try again? There have recently been some bugfixes in that code and I'd like to see if that...

❓ [QUESTION] Error while using potential in lammps. RuntimeError: element 0 of tensors does not require grad and does not have a grad_fn

also @anjohan

❓ [QUESTION] Error while using potential in lammps. RuntimeError: element 0 of tensors does not require grad and does not have a grad_fn

@n0w0f Hm... very strange, it seems to be failing on something in your nequip install before it ever gets to LAMMPS. 1) what pytorch version are you using? Are you...

❓ [QUESTION] Error while using potential in lammps. RuntimeError: element 0 of tensors does not require grad and does not have a grad_fn

Aha, the tests depend on NequIP version at least 0.5.1, what version are you using? Ideally, please update to the latest stable version 0.5.3 and try the tests again.

❓ [QUESTION] Error while using potential in lammps. RuntimeError: element 0 of tensors does not require grad and does not have a grad_fn

hi @n0w0f can you include instead he full output of one of the failed tests, rather than the incomplete summary of all? this pytest summary unfortunately leaves out the actual...

❓ [QUESTION] Error while using potential in lammps. RuntimeError: element 0 of tensors does not require grad and does not have a grad_fn

I'm sorry @n0w0f, my mistake: the test — NOT the plugin itself — requires the updated calculator from the unreleased NequIP 0.5.4 (the `develop` branch). That said, this output is...