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?
Stan
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.
Vaishali
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.