Prefer DeviceType specification over RangePolicy (1b34bec8) · Commits · 郑智淋 / lammps

src/KOKKOS/pair_kokkos.h

+4 −3

Original line number	Diff line number	Diff line
		@@ -513,6 +513,7 @@ EV_FLOAT pair_compute (PairStyle* fpair, NeighListKokkos<typename PairStyle::dev

		template<class DeviceType>
		struct PairVirialFDotRCompute {
		typedef DeviceType device_type;
		typedef ArrayTypes<DeviceType> AT;
		typedef EV_FLOAT value_type;
		typename AT::t_x_array_const_um x;
		@@ -540,11 +541,11 @@ void pair_virial_fdotr_compute(PairStyle* fpair) {
		EV_FLOAT virial;
		if (fpair->neighbor->includegroup == 0) {
		int nall = fpair->atom->nlocal + fpair->atom->nghost;
		Kokkos::parallel_reduce(Kokkos::RangePolicy<typename PairStyle::device_type>(0,nall),PairVirialFDotRCompute<typename PairStyle::device_type>(fpair->x,fpair->f,0),virial);
		Kokkos::parallel_reduce(nall,PairVirialFDotRCompute<typename PairStyle::device_type>(fpair->x,fpair->f,0),virial);
		} else {
		Kokkos::parallel_reduce(Kokkos::RangePolicy<typename PairStyle::device_type>(0,fpair->atom->nfirst),PairVirialFDotRCompute<typename PairStyle::device_type>(fpair->x,fpair->f,0),virial);
		Kokkos::parallel_reduce(fpair->atom->nfirst,PairVirialFDotRCompute<typename PairStyle::device_type>(fpair->x,fpair->f,0),virial);
		EV_FLOAT virial_ghost;
		Kokkos::parallel_reduce(Kokkos::RangePolicy<typename PairStyle::device_type>(0,fpair->atom->nghost),PairVirialFDotRCompute<typename PairStyle::device_type>(fpair->x,fpair->f,fpair->atom->nlocal),virial_ghost);
		Kokkos::parallel_reduce(fpair->atom->nghost,PairVirialFDotRCompute<typename PairStyle::device_type>(fpair->x,fpair->f,fpair->atom->nlocal),virial_ghost);
		virial+=virial_ghost;
		}
		fpair->vflag_fdotr = 0;

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