reaxFF with kokkos fails to run

Please respond to the mail list, not me.

Can you be more specific? Why can’t you run reaxc without Kokkos? Are you getting an error?


If I exclude kokkos and run with omp this is the error i get:

ERROR on proc 6: Neighbor list overflow, boost neigh_modify one (…/npair_half_bin_newtoff_ghost_omp.cpp:168)

I had compiled for lmp_omp. When I had used kokkos package i had switched on newton with the kokkos package arguments but no such arguments exits for omp.


I also added ‘one 10000’ to the neigh modify in the input script and it started working but it again hanged at the 999th step.