Change default binsize for Kokkos if running on GPUs

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<LMPHostType>();
 }
 
+/* ---------------------------------------------------------------------- */
+void NeighborKokkos::set_binsize_kokkos() {
+  if (!binsizeflag && lmp->kokkos->ngpu > 0) {
+    binsize_user = cutneighmax;
+    binsizeflag = 1;
+  }
+}
+
 /* ---------------------------------------------------------------------- */
 
 void NeighborKokkos::init_topology() {

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();
 };
 
 }

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

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 {