Reduce memory churn in fix_rx_kokkos (6f24c58c) · Commits · 郑智淋 / lammps

src/KOKKOS/fix_rx_kokkos.cpp

+32 −20

Original line number	Diff line number	Diff line
		@@ -79,6 +79,17 @@ FixRxKokkos<DeviceType>::~FixRxKokkos()
		{
		//printf("Inside FixRxKokkos::~FixRxKokkos copymode= %d\n", copymode);
		if (copymode) return;

		if (localTempFlag)
		memory->destroy_kokkos(k_dpdThetaLocal, dpdThetaLocal);

		memory->destroy_kokkos(k_sumWeights, sumWeights);
		//memory->destroy_kokkos(k_sumWeights);

		//delete [] scratchSpace;
		memory->destroy_kokkos(d_scratchSpace);

		memory->destroy_kokkos(k_cutsq);
		}

		/* ---------------------------------------------------------------------- */
		@@ -1433,9 +1444,12 @@ void FixRxKokkos<DeviceType>::solve_reactions(const int vflag, const bool isPreF
		{
		const int count = nlocal + (newton_pair ? nghost : 0);

		if (count > k_dpdThetaLocal.d_view.dimension_0()) {
		memory->destroy_kokkos (k_dpdThetaLocal, dpdThetaLocal);
		memory->create_kokkos (k_dpdThetaLocal, dpdThetaLocal, count, "FixRxKokkos::dpdThetaLocal");
		this->d_dpdThetaLocal = k_dpdThetaLocal.d_view;
		this->h_dpdThetaLocal = k_dpdThetaLocal.h_view;
		}

		const int neighflag = lmp->kokkos->neighflag;

		@@ -1527,7 +1541,10 @@ void FixRxKokkos<DeviceType>::solve_reactions(const int vflag, const bool isPreF
		//double scratchSpace = new double[ scratchSpaceSize nlocal ];

		//typename ArrayTypes<DeviceType>::t_double_1d d_scratchSpace("d_scratchSpace", scratchSpaceSize * nlocal);
		if (nlocal*scratchSpaceSize > d_scratchSpace.dimension_0()) {
		memory->destroy_kokkos (d_scratchSpace);
		memory->create_kokkos (d_scratchSpace, nlocal*scratchSpaceSize, "FixRxKokkos::d_scratchSpace");
		}

		#if 0
		Kokkos::parallel_reduce( nlocal, LAMMPS_LAMBDA(int i, CounterType &counter)
		@@ -1630,9 +1647,6 @@ void FixRxKokkos<DeviceType>::solve_reactions(const int vflag, const bool isPreF
		Kokkos::parallel_reduce( Kokkos::RangePolicy<DeviceType, Tag_FixRxKokkos_solveSystems<false> >(0,nlocal), *this, TotalCounters);
		#endif

		//delete [] scratchSpace;
		memory->destroy_kokkos (d_scratchSpace);

		TimerType timer_ODE = getTimeStamp();

		// Check the error flag for any failures.
		@@ -1651,9 +1665,6 @@ void FixRxKokkos<DeviceType>::solve_reactions(const int vflag, const bool isPreF

		atomKK->modified ( Host, DVECTOR_MASK );

		if (localTempFlag)
		memory->destroy_kokkos(k_dpdThetaLocal, dpdThetaLocal);

		TimerType timer_stop = getTimeStamp();

		double time_ODE = getElapsedTime(timer_localTemperature, timer_ODE);
		@@ -2012,8 +2023,11 @@ void FixRxKokkos<DeviceType>::computeLocalTemperature()
		const int ntypes = atom->ntypes;

		//memory->create_kokkos (k_cutsq, h_cutsq, ntypes+1, ntypes+1, "pair:cutsq");
		if (ntypes+1 > k_cutsq.dimension_0()) {
		memory->destroy_kokkos (k_cutsq);
		memory->create_kokkos (k_cutsq, ntypes+1, ntypes+1, "FixRxKokkos::k_cutsq");
		d_cutsq = k_cutsq.template view<DeviceType>();
		}

		for (int i = 1; i <= ntypes; ++i)
		for (int j = i; j <= ntypes; ++j)
		@@ -2030,9 +2044,12 @@ void FixRxKokkos<DeviceType>::computeLocalTemperature()
		int sumWeightsCt = nlocal + (NEWTON_PAIR ? nghost : 0);

		//memory->create_kokkos (k_sumWeights, sumWeights, sumWeightsCt, "FixRxKokkos::sumWeights");
		if (sumWeightsCt > k_sumWeights.d_view.dimension_0()) {
		memory->destroy_kokkos(k_sumWeights, sumWeights);
		memory->create_kokkos (k_sumWeights, sumWeightsCt, "FixRxKokkos::sumWeights");
		d_sumWeights = k_sumWeights.d_view;
		h_sumWeights = k_sumWeights.h_view;
		}

		// Initialize the accumulator to zero ...
		//Kokkos::parallel_for (sumWeightsCt,
		@@ -2165,11 +2182,6 @@ void FixRxKokkos<DeviceType>::computeLocalTemperature()
		Kokkos::parallel_for (Kokkos::RangePolicy<DeviceType, Tag_FixRxKokkos_2ndPairOperator<WT_FLAG, LOCAL_TEMP_FLAG> >(0, nlocal), *this);
		#endif

		// Clean up the local kokkos data.
		//memory->destroy_kokkos(k_cutsq, h_cutsq);
		memory->destroy_kokkos(k_cutsq);
		//memory->destroy_kokkos(k_sumWeights, sumWeights);
		memory->destroy_kokkos(k_sumWeights);
		}

		/* ---------------------------------------------------------------------- */

Admin message