Merge pull request #2041 from stanmoore1/kk_team_ev (910d00f5) · Commits · 郑智淋 / lammps

src/KOKKOS/kokkos.cpp

+2 −2

Original line number	Diff line number	Diff line
		@@ -306,7 +306,7 @@ void KokkosLMP::accelerator(int narg, char **arg)
		neighflag = HALFTHREAD;
		else
		neighflag = HALF;
		} else if (strcmp(arg[iarg+1],"n2") == 0) neighflag = N2;
		}
		else error->all(FLERR,"Illegal package kokkos command");
		if (!neighflag_qeq_set) neighflag_qeq = neighflag;
		iarg += 2;
		@@ -318,7 +318,7 @@ void KokkosLMP::accelerator(int narg, char **arg)
		neighflag_qeq = HALFTHREAD;
		else
		neighflag_qeq = HALF;
		} else if (strcmp(arg[iarg+1],"n2") == 0) neighflag_qeq = N2;
		}
		else error->all(FLERR,"Illegal package kokkos command");
		neighflag_qeq_set = 1;
		iarg += 2;

+1 −1

Original line number	Diff line number	Diff line
		@@ -22,7 +22,7 @@
		#include <Kokkos_Vectorization.hpp>
		#include <Kokkos_ScatterView.hpp>

		enum{FULL=1u,HALFTHREAD=2u,HALF=4u,N2=8u};
		enum{FULL=1u,HALFTHREAD=2u,HALF=4u};

		#if defined(KOKKOS_ENABLE_CXX11)
		#undef ISFINITE

+0 −3

Original line number	Diff line number	Diff line
		@@ -307,9 +307,6 @@ void PairBuckCoulCutKokkos<DeviceType>::init_style()
		} else if (neighflag == HALF \|\| neighflag == HALFTHREAD) {
		neighbor->requests[irequest]->full = 0;
		neighbor->requests[irequest]->half = 1;
		} else if (neighflag == N2) {
		neighbor->requests[irequest]->full = 0;
		neighbor->requests[irequest]->half = 0;
		} else {
		error->all(FLERR,"Cannot use chosen neighbor list style with buck/coul/cut/kk");
		}

+0 −3

Original line number	Diff line number	Diff line
		@@ -229,9 +229,6 @@ void PairBuckKokkos<DeviceType>::init_style()
		} else if (neighflag == HALF \|\| neighflag == HALFTHREAD) {
		neighbor->requests[irequest]->full = 0;
		neighbor->requests[irequest]->half = 1;
		} else if (neighflag == N2) {
		neighbor->requests[irequest]->full = 0;
		neighbor->requests[irequest]->half = 0;
		} else {
		error->all(FLERR,"Cannot use chosen neighbor list style with buck/kk");
		}

+1 −4

Original line number	Diff line number	Diff line
		@@ -31,7 +31,7 @@ namespace LAMMPS_NS {
		template<class DeviceType>
		class PairBuckKokkos : public PairBuck {
		public:
		enum {EnabledNeighFlags=FULL\|HALFTHREAD\|HALF\|N2};
		enum {EnabledNeighFlags=FULL\|HALFTHREAD\|HALF};
		enum {COUL_FLAG=0};
		typedef DeviceType device_type;
		typedef ArrayTypes<DeviceType> AT;
		@@ -98,15 +98,12 @@ class PairBuckKokkos : public PairBuck {
		friend class PairComputeFunctor<PairBuckKokkos,FULL,true>;
		friend class PairComputeFunctor<PairBuckKokkos,HALF,true>;
		friend class PairComputeFunctor<PairBuckKokkos,HALFTHREAD,true>;
		friend class PairComputeFunctor<PairBuckKokkos,N2,true>;
		friend class PairComputeFunctor<PairBuckKokkos,FULL,false>;
		friend class PairComputeFunctor<PairBuckKokkos,HALF,false>;
		friend class PairComputeFunctor<PairBuckKokkos,HALFTHREAD,false>;
		friend class PairComputeFunctor<PairBuckKokkos,N2,false>;
		friend EV_FLOAT pair_compute_neighlist<PairBuckKokkos,FULL,void>(PairBuckKokkos,NeighListKokkos<DeviceType>);
		friend EV_FLOAT pair_compute_neighlist<PairBuckKokkos,HALF,void>(PairBuckKokkos,NeighListKokkos<DeviceType>);
		friend EV_FLOAT pair_compute_neighlist<PairBuckKokkos,HALFTHREAD,void>(PairBuckKokkos,NeighListKokkos<DeviceType>);
		friend EV_FLOAT pair_compute_neighlist<PairBuckKokkos,N2,void>(PairBuckKokkos,NeighListKokkos<DeviceType>);
		friend EV_FLOAT pair_compute<PairBuckKokkos,void>(PairBuckKokkos,NeighListKokkos<DeviceType>);
		friend void pair_virial_fdotr_compute<PairBuckKokkos>(PairBuckKokkos*);
		};