Turn atomics back on for some views in pair_reaxc_kokkos (41202c36) · Commits · 郑智淋 / lammps

src/KOKKOS/pair_reaxc_kokkos.cpp

+40 −40

Original line number	Diff line number	Diff line
		@@ -811,7 +811,7 @@ void PairReaxCKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
		if (neighflag == HALF)
		Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxBuildListsHalf<HALF> >(0,ignum),*this);
		else if (neighflag == HALFTHREAD)
		Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxBuildListsHalf<HALFTHREAD> >(0,ignum),*this);
		Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxBuildListsHalf_LessAtomics<HALFTHREAD> >(0,ignum),*this);
		else //(neighflag == FULL)
		Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxBuildListsFull>(0,ignum),*this);

		@@ -838,9 +838,9 @@ void PairReaxCKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
		// allocate duplicated memory
		if (neighflag != FULL) {
		dup_CdDelta = Kokkos::Experimental::create_reduction_view<>(d_CdDelta);
		dup_Cdbo = Kokkos::Experimental::create_reduction_view<>(d_Cdbo);
		dup_Cdbopi = Kokkos::Experimental::create_reduction_view<>(d_Cdbopi);
		dup_Cdbopi2 = Kokkos::Experimental::create_reduction_view<>(d_Cdbopi2);
		//dup_Cdbo = Kokkos::Experimental::create_reduction_view<>(d_Cdbo);
		//dup_Cdbopi = Kokkos::Experimental::create_reduction_view<>(d_Cdbopi);
		//dup_Cdbopi2 = Kokkos::Experimental::create_reduction_view<>(d_Cdbopi2);
		}

		// reduction over duplicated memory
		@@ -851,7 +851,7 @@ void PairReaxCKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
		if (neighflag == HALF) {
		Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxBondOrder1>(0,ignum),*this);
		} else if (neighflag == HALFTHREAD) {
		Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxBondOrder1>(0,ignum),*this);
		Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxBondOrder1_LessAtomics>(0,ignum),*this);
		}
		Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxBondOrder2>(0,ignum),*this);
		Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxBondOrder3>(0,ignum),*this);
		@@ -955,12 +955,12 @@ void PairReaxCKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
		Kokkos::Experimental::contribute(d_dDeltap_self, dup_dDeltap_self); // needed in ComputeBond2
		Kokkos::Experimental::contribute(d_CdDelta, dup_CdDelta); // needed in ComputeBond2

		Kokkos::Experimental::contribute(d_Cdbo, dup_Cdbo); // needed in UpdateBond, but also used in UpdateBond
		Kokkos::Experimental::contribute(d_Cdbopi, dup_Cdbopi); // needed in UpdateBond, but also used in UpdateBond
		Kokkos::Experimental::contribute(d_Cdbopi2, dup_Cdbopi2); // needed in UpdateBond, but also used in UpdateBond
		dup_Cdbo.reset_except(d_Cdbo);
		dup_Cdbopi.reset_except(d_Cdbopi);
		dup_Cdbopi2.reset_except(d_Cdbopi2);
		//Kokkos::Experimental::contribute(d_Cdbo, dup_Cdbo); // needed in UpdateBond, but also used in UpdateBond
		//Kokkos::Experimental::contribute(d_Cdbopi, dup_Cdbopi); // needed in UpdateBond, but also used in UpdateBond
		//Kokkos::Experimental::contribute(d_Cdbopi2, dup_Cdbopi2); // needed in UpdateBond, but also used in UpdateBond
		//dup_Cdbo.reset_except(d_Cdbo);
		//dup_Cdbopi.reset_except(d_Cdbopi);
		//dup_Cdbopi2.reset_except(d_Cdbopi2);
		}

		// Bond force
		@@ -968,11 +968,11 @@ void PairReaxCKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
		Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxUpdateBond<HALF> >(0,ignum),*this);

		// reduction over duplicated memory
		if (neighflag != FULL) {
		Kokkos::Experimental::contribute(d_Cdbo, dup_Cdbo); // needed in ComputeBond2
		Kokkos::Experimental::contribute(d_Cdbopi, dup_Cdbopi); // needed in ComputeBond2
		Kokkos::Experimental::contribute(d_Cdbopi2, dup_Cdbopi2); // needed in ComputeBond2
		}
		//if (neighflag != FULL) {
		// Kokkos::Experimental::contribute(d_Cdbo, dup_Cdbo); // needed in ComputeBond2
		// Kokkos::Experimental::contribute(d_Cdbopi, dup_Cdbopi); // needed in ComputeBond2
		// Kokkos::Experimental::contribute(d_Cdbopi2, dup_Cdbopi2); // needed in ComputeBond2
		//}
		if (evflag)
		Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, PairReaxComputeBond2<HALF,1> >(0,ignum),*this,ev);
		else
		@@ -983,11 +983,11 @@ void PairReaxCKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
		Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxUpdateBond<HALFTHREAD> >(0,ignum),*this);

		// reduction over duplicated memory
		if (neighflag != FULL) {
		Kokkos::Experimental::contribute(d_Cdbo, dup_Cdbo); // needed in ComputeBond2
		Kokkos::Experimental::contribute(d_Cdbopi, dup_Cdbopi); // needed in ComputeBond2
		Kokkos::Experimental::contribute(d_Cdbopi2, dup_Cdbopi2); // needed in ComputeBond2
		}
		//if (neighflag != FULL) {
		// Kokkos::Experimental::contribute(d_Cdbo, dup_Cdbo); // needed in ComputeBond2
		// Kokkos::Experimental::contribute(d_Cdbopi, dup_Cdbopi); // needed in ComputeBond2
		// Kokkos::Experimental::contribute(d_Cdbopi2, dup_Cdbopi2); // needed in ComputeBond2
		//}
		if (evflag)
		Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, PairReaxComputeBond2<HALFTHREAD,1> >(0,ignum),*this,ev);
		else
		@@ -1038,9 +1038,9 @@ void PairReaxCKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
		dup_dDeltap_self = decltype(d_dDeltap_self)();
		dup_total_bo = decltype(d_total_bo)();
		dup_CdDelta = decltype(d_CdDelta)();
		dup_Cdbo = decltype(d_Cdbo)();
		dup_Cdbopi = decltype(d_Cdbopi)();
		dup_Cdbopi2 = decltype(d_Cdbopi2)();
		//dup_Cdbo = decltype(d_Cdbo)();
		//dup_Cdbopi = decltype(d_Cdbopi)();
		//dup_Cdbopi2 = decltype(d_Cdbopi2)();
		dup_eatom = decltype(v_eatom)();
		dup_vatom = decltype(v_vatom)();
		}
		@@ -2316,13 +2316,13 @@ KOKKOS_INLINE_FUNCTION
		void PairReaxCKokkos<DeviceType>::operator()(PairReaxComputeMulti2<NEIGHFLAG,EVFLAG>, const int &ii, EV_FLOAT_REAX& ev) const {

		//Kokkos::View<F_FLOAT*, typename DAT::t_float_1d::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_CdDelta = d_CdDelta;
		//Kokkos::View<F_FLOAT**, typename DAT::t_ffloat_2d_dl::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_Cdbo = d_Cdbo;
		//Kokkos::View<F_FLOAT**, typename DAT::t_ffloat_2d_dl::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_Cdbopi = d_Cdbopi;
		//Kokkos::View<F_FLOAT**, typename DAT::t_ffloat_2d_dl::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_Cdbopi2 = d_Cdbopi2;
		Kokkos::View<F_FLOAT**, typename DAT::t_ffloat_2d_dl::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_Cdbo = d_Cdbo;
		Kokkos::View<F_FLOAT**, typename DAT::t_ffloat_2d_dl::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_Cdbopi = d_Cdbopi;
		Kokkos::View<F_FLOAT**, typename DAT::t_ffloat_2d_dl::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_Cdbopi2 = d_Cdbopi2;
		auto a_CdDelta = dup_CdDelta.access();
		auto a_Cdbo = dup_Cdbo.access();
		auto a_Cdbopi = dup_Cdbopi.access();
		auto a_Cdbopi2 = dup_Cdbopi2.access();
		//auto a_Cdbo = dup_Cdbo.access();
		//auto a_Cdbopi = dup_Cdbopi.access();
		//auto a_Cdbopi2 = dup_Cdbopi2.access();

		const int i = d_ilist[ii];
		const int itype = type(i);
		@@ -2474,10 +2474,10 @@ KOKKOS_INLINE_FUNCTION
		void PairReaxCKokkos<DeviceType>::operator()(PairReaxComputeAngular<NEIGHFLAG,EVFLAG>, const int &ii, EV_FLOAT_REAX& ev) const {

		//Kokkos::View<F_FLOAT*[3], typename DAT::t_f_array::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_f = f;
		//Kokkos::View<F_FLOAT**, typename DAT::t_ffloat_2d_dl::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_Cdbo = d_Cdbo;
		Kokkos::View<F_FLOAT**, typename DAT::t_ffloat_2d_dl::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_Cdbo = d_Cdbo;
		//Kokkos::View<F_FLOAT*, typename DAT::t_float_1d::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_CdDelta = d_CdDelta;
		auto a_f = dup_f.access();
		auto a_Cdbo = dup_Cdbo.access();
		//auto a_Cdbo = dup_Cdbo.access();
		auto a_CdDelta = dup_CdDelta.access();


		@@ -2788,10 +2788,10 @@ void PairReaxCKokkos<DeviceType>::operator()(PairReaxComputeTorsion<NEIGHFLAG,EV

		//Kokkos::View<F_FLOAT*[3], typename DAT::t_f_array::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_f = f;
		//Kokkos::View<F_FLOAT*, typename DAT::t_float_1d::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_CdDelta = d_CdDelta;
		//Kokkos::View<F_FLOAT**, typename DAT::t_ffloat_2d_dl::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_Cdbo = d_Cdbo;
		Kokkos::View<F_FLOAT**, typename DAT::t_ffloat_2d_dl::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_Cdbo = d_Cdbo;
		auto a_f = dup_f.access();
		auto a_CdDelta = dup_CdDelta.access();
		auto a_Cdbo = dup_Cdbo.access();
		//auto a_Cdbo = dup_Cdbo.access();

		// in reaxc_torsion_angles: j = i, k = j, i = k;

		@@ -3309,12 +3309,12 @@ template<int NEIGHFLAG>
		KOKKOS_INLINE_FUNCTION
		void PairReaxCKokkos<DeviceType>::operator()(PairReaxUpdateBond<NEIGHFLAG>, const int &ii) const {

		//Kokkos::View<F_FLOAT**, typename DAT::t_ffloat_2d_dl::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_Cdbo = d_Cdbo;
		//Kokkos::View<F_FLOAT**, typename DAT::t_ffloat_2d_dl::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_Cdbopi = d_Cdbopi;
		//Kokkos::View<F_FLOAT**, typename DAT::t_ffloat_2d_dl::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_Cdbopi2 = d_Cdbopi2;
		auto a_Cdbo = dup_Cdbo.access();
		auto a_Cdbopi = dup_Cdbopi.access();
		auto a_Cdbopi2 = dup_Cdbopi2.access();
		Kokkos::View<F_FLOAT**, typename DAT::t_ffloat_2d_dl::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_Cdbo = d_Cdbo;
		Kokkos::View<F_FLOAT**, typename DAT::t_ffloat_2d_dl::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_Cdbopi = d_Cdbopi;
		Kokkos::View<F_FLOAT**, typename DAT::t_ffloat_2d_dl::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_Cdbopi2 = d_Cdbopi2;
		//auto a_Cdbo = dup_Cdbo.access();
		//auto a_Cdbopi = dup_Cdbopi.access();
		//auto a_Cdbopi2 = dup_Cdbopi2.access();

		const int i = d_ilist[ii];
		const tagint itag = tag(i);

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