Must use atomics for GPUs in pair_exp6_rx_kokkos (a641289d) · Commits · 郑智淋 / lammps

src/KOKKOS/kokkos.cpp

+0 −8

Original line number	Diff line number	Diff line
		@@ -34,7 +34,6 @@ KokkosLMP::KokkosLMP(LAMMPS lmp, int narg, char *arg) : Pointers(lmp)
		lmp->kokkos = this;

		auto_sync = 1;
		gb_test = 1;

		int me = 0;
		MPI_Comm_rank(world,&me);
		@@ -157,7 +156,6 @@ void KokkosLMP::accelerator(int narg, char **arg)
		neighflag = FULL;
		neighflag_qeq = FULL;
		neighflag_qeq_set = 0;
		gb_test = 1;
		int newtonflag = 0;
		double binsize = 0.0;
		exchange_comm_classic = forward_comm_classic = 0;
		@@ -199,12 +197,6 @@ void KokkosLMP::accelerator(int narg, char **arg)
		else if (strcmp(arg[iarg+1],"on") == 0) newtonflag = 1;
		else error->all(FLERR,"Illegal package kokkos command");
		iarg += 2;
		} else if (strcmp(arg[iarg],"gb/test") == 0) {
		if (iarg+2 > narg) error->all(FLERR,"Illegal package kokkos command");
		if (strcmp(arg[iarg+1],"off") == 0) gb_test = 0;
		else if (strcmp(arg[iarg+1],"on") == 0) gb_test = 1;
		else error->all(FLERR,"Illegal package kokkos command");
		iarg += 2;
		} else if (strcmp(arg[iarg],"comm") == 0) {
		if (iarg+2 > narg) error->all(FLERR,"Illegal package kokkos command");
		if (strcmp(arg[iarg+1],"no") == 0) {

+0 −1

Original line number	Diff line number	Diff line
		@@ -32,7 +32,6 @@ class KokkosLMP : protected Pointers {
		int num_threads,ngpu;
		int numa;
		int auto_sync;
		int gb_test;

		KokkosLMP(class LAMMPS , int, char *);
		~KokkosLMP();

+3 −3

Original line number	Diff line number	Diff line
		@@ -275,7 +275,7 @@ void PairExp6rxKokkos<DeviceType>::compute(int eflag_in, int vflag_in)

		EV_FLOAT ev;

		if (!lmp->kokkos->gb_test) {
		#ifdef KOKKOS_HAVE_CUDA // Use atomics

		if (neighflag == HALF) {
		if (newton_pair) {
		@@ -303,7 +303,7 @@ void PairExp6rxKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
		}
		}

		} else { // No atomics
		#else // No atomics

		num_threads = lmp->kokkos->num_threads;
		int nmax = f.dimension_0();
		@@ -343,7 +343,7 @@ void PairExp6rxKokkos<DeviceType>::compute(int eflag_in, int vflag_in)

		Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairExp6rxCollapseDupViews>(0,nmax),*this);

		}
		#endif

		k_error_flag.template modify<DeviceType>();
		k_error_flag.template sync<LMPHostType>();