search

mir-group / pair_allegro

LAMMPS pair style for Allegro deep learning interatomic potentials with parallelization support
https://www.nature.com/articles/s41467-023-36329-y
MIT License
34 stars 8 forks source link

Using pair_allegro without stress on the newest version of LAMMPS #21

Closed ryandeng1 closed 1 year ago

ryandeng1 commented 1 year ago

Hi,

Is there a way to use the newest version of LAMMPS with an allegro model that does not output stresses? It seems that the version of LAMMPS compatible with the main branch doesn't support certain forms of communication within KOKKOS such as borders communication which I assume is used when running allegro within LAMMPS.

Thanks

anjohan commented 1 year ago

Hi Ryan,

As of writing, the easiest is probably to just comment out this part of the stress branch and recompile: https://github.com/mir-group/pair_allegro/blob/176db81b6c85adc08fbf03496b5c87301698d6c6/pair_allegro_kokkos.cpp#L304-L315

ryandeng1 commented 1 year ago

Got it, thanks!