Change default binsize for Kokkos if running on GPUs (b51d06b3) · Commits · 郑智淋 / lammps

src/KOKKOS/neighbor_kokkos.cpp

+9 −0

Original line number	Diff line number	Diff line
		@@ -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() {

+1 −0

Original line number	Diff line number	Diff line
		@@ -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();
		};

		}

+3 −0

Original line number	Diff line number	Diff line
		@@ -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

+1 −0

Original line number	Diff line number	Diff line
		@@ -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 {