diff --git a/src/KOKKOS/neighbor_kokkos.cpp b/src/KOKKOS/neighbor_kokkos.cpp index 6cd5c4e6e5..7aaeda4b37 100644 --- a/src/KOKKOS/neighbor_kokkos.cpp +++ b/src/KOKKOS/neighbor_kokkos.cpp @@ -30,6 +30,7 @@ #include "style_nstencil.h" #include "style_npair.h" #include "style_ntopo.h" +#include "comm.h" using namespace LAMMPS_NS; @@ -359,6 +360,14 @@ void NeighborKokkos::modify_mol_intra_grow_kokkos(){ k_ex_mol_intra.modify(); } +/* ---------------------------------------------------------------------- */ +void NeighborKokkos::set_binsize_kokkos() { + if (!binsizeflag && lmp->kokkos->ngpu > 0) { + binsize_user = cutneighmax; + binsizeflag = 1; + } +} + /* ---------------------------------------------------------------------- */ void NeighborKokkos::init_topology() { diff --git a/src/KOKKOS/neighbor_kokkos.h b/src/KOKKOS/neighbor_kokkos.h index 5c98c4d26d..3829502c0d 100644 --- a/src/KOKKOS/neighbor_kokkos.h +++ b/src/KOKKOS/neighbor_kokkos.h @@ -87,6 +87,7 @@ class NeighborKokkos : public Neighbor { void modify_ex_group_grow_kokkos(); void modify_mol_group_grow_kokkos(); void modify_mol_intra_grow_kokkos(); + void set_binsize_kokkos(); }; } diff --git a/src/neighbor.cpp b/src/neighbor.cpp index 84494bfbc5..2dc65541e4 100644 --- a/src/neighbor.cpp +++ b/src/neighbor.cpp @@ -471,6 +471,9 @@ void Neighbor::init() error->warning(FLERR,"Neighbor exclusions used with KSpace solver " "may give inconsistent Coulombic energies"); + if (lmp->kokkos) + set_binsize_kokkos(); + // ------------------------------------------------------------------ // create pairwise lists // one-time call to init_styles() to scan style files and setup diff --git a/src/neighbor.h b/src/neighbor.h index 751beeae4b..ffe181313b 100644 --- a/src/neighbor.h +++ b/src/neighbor.h @@ -233,6 +233,7 @@ class Neighbor : protected Pointers { virtual void init_ex_bit_kokkos() {} virtual void init_ex_mol_bit_kokkos() {} virtual void grow_ex_mol_intra_kokkos() {} + virtual void set_binsize_kokkos() {} }; namespace NeighConst {