mir-group / flare_pp

A many-body extension of the FLARE code.
MIT License
35 stars 6 forks source link

Add GPU acceleration to the LAMMPS plugin through Kokkos #26

Closed anjohan closed 2 years ago

anjohan commented 2 years ago

This adds pair_style flare/kk for GPU acceleration. It will run on CPU with OpenMP too, but that's slow and unoptimized.

I've also added

Current restrictions: B2, squared dot product, quadratic cut-off, same cut-off for all pairs, Chebyshev radial basis.