Fix CUDA issue in pair_exp6_rx_kokkos (cde6e9b7) · Commits · 郑智淋 / lammps

src/KOKKOS/pair_exp6_rx_kokkos.cpp

+12 −2

Original line number	Diff line number	Diff line
		@@ -813,10 +813,13 @@ void PairExp6rxKokkos<DeviceType>::operator()(TagPairExp6rxComputeNoAtomics<NEIG
		return;
		}

		int tid = 0;
		#ifndef KOKKOS_HAVE_CUDA
		typedef Kokkos::Experimental::UniqueToken<
		DeviceType, Kokkos::Experimental::UniqueTokenScope::Global> unique_token_type;
		unique_token_type unique_token;
		int tid = unique_token.acquire();
		tid = unique_token.acquire();
		#endif

		int i,jj,jnum,itype,jtype;
		double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,evdwlOld,fpair;
		@@ -1153,7 +1156,9 @@ void PairExp6rxKokkos<DeviceType>::operator()(TagPairExp6rxComputeNoAtomics<NEIG
		t_uCG(tid,i) += uCG_i;
		t_uCGnew(tid,i) += uCGnew_i;

		#ifndef KOKKOS_HAVE_CUDA
		unique_token.release(tid);
		#endif
		}

		// Experimental thread-safe approach using duplicated data instead of atomics and
		@@ -1183,10 +1188,13 @@ void PairExp6rxKokkos<DeviceType>::vectorized_operator(const int &ii, EV_FLOAT&
		Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_uCG = uCG;
		Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_uCGnew = uCGnew;

		int tid = 0;
		#ifndef KOKKOS_HAVE_CUDA
		typedef Kokkos::Experimental::UniqueToken<
		DeviceType, Kokkos::Experimental::UniqueTokenScope::Global> unique_token_type;
		unique_token_type unique_token;
		int tid = unique_token.acquire();
		tid = unique_token.acquire();
		#endif

		const int nRep = 12;
		const double shift = 1.05;
		@@ -1615,7 +1623,9 @@ void PairExp6rxKokkos<DeviceType>::vectorized_operator(const int &ii, EV_FLOAT&
		t_uCGnew(tid,i) += uCGnew_i;
		}

		#ifndef KOKKOS_HAVE_CUDA
		unique_token.release(tid);
		#endif
		}

		template<class DeviceType>

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