Exception: expected scalar type Double but found Float

[duneandre]

Hi,

I have trained a Machine Learning Potential using NequIP version 0.5.6.

Now I want to run MD with this MLP using LAMMPS (version 29 August 2024) and pair_nequip (latest git version). I am running it on another machine on which I have installed NequIP version 0.6.1. (the latest). The calculation did not work and I received the following error :
Exception: expected scalar type Double but found Float

Do you know how to solve this problem?

Thanks for your help !

[fxcoudert]

I am encountering this issue as well:

• a model trained and deployed with NequIP version 0.5.6
• trying to run on LAMMPS with latest pair_nequip from git main branch

I have found and read the previous issue at #51 which seems similar. It states that the problem should be fixed after pull request #52 from @anjohan but I am still seeing the issue with latest git version (which includes this commit).

Is there any configuration that can be tweaked to pair_nequip? Or any advice on how to redeploy the model?

[baham2]

Hello, I was wondering if you were able to solve this issue? I am also facing the "Exception: expected scalar type Double but found Float" error, with the following versions: (default_dtype: float64, model_dtype: float32 in config.yaml)
nequip 0.6.0
pair_nequip 0.5.1
lammps stable_29Sep2021_update2

I tried to solve it by converting the pth file into float32 based on #21 (However, using torch.jit as I got a serialization error without it), but I got the following error:
The indicated TorchScript file does not appear to be a deployed NequIP model; did you forget to run nequip-deploy? (src/pair_nequip.cpp:181)