Kokkos user-reaxc variable problem

LAMMPS LAMMPS Mailing List Mirror
1

Ben,

I can reproduce your problem–thanks for the input script. I fixed the per-atom energy issue (will be in the git repo tomorrow) but I also found some issues with per-atom stress and it still isn’t quite right with the full neighbor list. I also noticed an issue with very small systems that I need to fix as well.

Thanks,

Stan

2

Ben

I believe I have fixed all known issues with Kokkos ReaxFF. Can you try out the new code and confirm? (Files attached and will also be in a patch later today).

Thanks,

Stan

pair_reax_c_kokkos.cpp (138 KB)

pair_reax_c_kokkos.h (14.5 KB)

in.script_modified (2.05 KB)

3

Stan,

Works great for me now. Thanks Stan.

-Ben