Exception: expected scalar type Double but found Float - Githubissues

mir-group / pair_nequip

MIT License

41 stars 12 forks source link

Exception: expected scalar type Double but found Float #58

Open duneandre opened 1 week ago

duneandre commented 1 week ago

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 commented 1 week ago

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 https://github.com/mir-group/pair_nequip/issues/51 which seems similar. It states that the problem should be fixed after pull request https://github.com/mir-group/pair_nequip/pull/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?