Fix execution space issues (a062944d) · Commits · 郑智淋 / lammps

src/KOKKOS/atom_vec_dpd_kokkos.h

+2 −0

Original line number	Diff line number	Diff line
		@@ -14,6 +14,8 @@
		#ifdef ATOM_CLASS

		AtomStyle(dpd/kk,AtomVecDPDKokkos)
		AtomStyle(dpd/kk/device,AtomVecDPDKokkos)
		AtomStyle(dpd/kk/host,AtomVecDPDKokkos)

		#else

src/KOKKOS/fix_eos_table_rx_kokkos.cpp

+6 −6

Original line number	Diff line number	Diff line
		@@ -197,7 +197,7 @@ void FixEOStableRXKokkos<DeviceType>::operator()(TagFixEOStableRXInit, const int
		double tmp;
		if (mask[i] & groupbit) {
		if(dpdTheta[i] <= 0.0)
		k_error_flag.d_view() = 1;
		k_error_flag.template view<DeviceType>()() = 1;
		energy_lookup(i,dpdTheta[i],tmp);
		uCond[i] = 0.0;
		uMech[i] = tmp;
		@@ -239,7 +239,7 @@ void FixEOStableRXKokkos<DeviceType>::operator()(TagFixEOStableRXTemperatureLook
		if (mask[i] & groupbit){
		temperature_lookup(i,uCond[i]+uMech[i]+uChem[i],dpdTheta[i]);
		if (dpdTheta[i] <= 0.0)
		k_error_flag.d_view() = 1;
		k_error_flag.template view<DeviceType>()() = 1;
		}
		}

		@@ -387,11 +387,11 @@ void FixEOStableRXKokkos<DeviceType>::temperature_lookup(int id, double ui, doub
		// Apply the Secant Method
		for(it=0; it<maxit; it++){
		if(fabs(f2-f1) < MY_EPSILON){
		if(isnan(f1) \|\| isnan(f2)) k_error_flag.d_view() = 2;
		if(isnan(f1) \|\| isnan(f2)) k_error_flag.template view<DeviceType>()() = 2;
		temp = t1;
		temp = MAX(temp,lo);
		temp = MIN(temp,hi);
		k_warning_flag.d_view() = 1;
		k_warning_flag.template view<DeviceType>()() = 1;
		break;
		}
		temp = t2 - f2*(t2-t1)/(f2-f1);
		@@ -404,9 +404,9 @@ void FixEOStableRXKokkos<DeviceType>::temperature_lookup(int id, double ui, doub
		}
		if(it==maxit){
		if(isnan(f1) \|\| isnan(f2) \|\| isnan(ui) \|\| isnan(thetai) \|\| isnan(t1) \|\| isnan(t2))
		k_error_flag.d_view() = 2;
		k_error_flag.template view<DeviceType>()() = 2;
		else
		k_error_flag.d_view() = 3;
		k_error_flag.template view<DeviceType>()() = 3;
		}
		thetai = temp;
		}

src/KOKKOS/fix_rx_kokkos.cpp

+10 −10

Original line number	Diff line number	Diff line
		@@ -1403,7 +1403,7 @@ void FixRxKokkos<DeviceType>::operator()(Tag_FixRxKokkos_solveSystems<ZERO_RATES
		if (y[ispecies] < -1.0e-10)
		{
		//error->one(FLERR,"Computed concentration in RK solver is < -1.0e-10");
		k_error_flag.d_view() = 2;
		k_error_flag.template view<DeviceType>()() = 2;
		// This should be an atomic update.
		}
		else if (y[ispecies] < MY_EPSILON)
		@@ -1444,10 +1444,10 @@ 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()) {
		if (count > k_dpdThetaLocal.template view<DeviceType>().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->d_dpdThetaLocal = k_dpdThetaLocal.template view<DeviceType>();
		this->h_dpdThetaLocal = k_dpdThetaLocal.h_view;
		}

		@@ -1514,8 +1514,8 @@ void FixRxKokkos<DeviceType>::solve_reactions(const int vflag, const bool isPreF
		memory->create_kokkos (k_diagnosticCounterPerODEnSteps, diagnosticCounterPerODEnSteps, nlocal, "FixRxKokkos::diagnosticCounterPerODEnSteps");
		memory->create_kokkos (k_diagnosticCounterPerODEnFuncs, diagnosticCounterPerODEnFuncs, nlocal, "FixRxKokkos::diagnosticCounterPerODEnFuncs");

		d_diagnosticCounterPerODEnSteps = k_diagnosticCounterPerODEnSteps.d_view;
		d_diagnosticCounterPerODEnFuncs = k_diagnosticCounterPerODEnFuncs.d_view;
		d_diagnosticCounterPerODEnSteps = k_diagnosticCounterPerODEnSteps.template view<DeviceType>();
		d_diagnosticCounterPerODEnFuncs = k_diagnosticCounterPerODEnFuncs.template view<DeviceType>();

		Kokkos::parallel_for ( Kokkos::RangePolicy<DeviceType, Tag_FixRxKokkos_zeroCounterViews>(0,nlocal), *this);
		//Kokkos::parallel_for ( nlocal,
		@@ -1619,7 +1619,7 @@ void FixRxKokkos<DeviceType>::solve_reactions(const int vflag, const bool isPreF
		if (y[ispecies] < -1.0e-10)
		{
		//error->one(FLERR,"Computed concentration in RK solver is < -1.0e-10");
		k_error_flag.d_view() = 2;
		k_error_flag.template view<DeviceType>()() = 2;
		// This should be an atomic update.
		}
		else if (y[ispecies] < MY_EPSILON)
		@@ -1907,7 +1907,7 @@ void FixRxKokkos<DeviceType>::operator()(Tag_FixRxKokkos_firstPairOperator<WT_FL
		{
		// Create an atomic view of sumWeights and dpdThetaLocal. Only needed
		// for Half/thread scenarios.
		typedef Kokkos::View< E_FLOAT*, typename DAT::t_efloat_1d::array_layout, typename DAT::t_efloat_1d::device_type, Kokkos::MemoryTraits< AtomicF< NEIGHFLAG >::value> > AtomicViewType;
		typedef Kokkos::View< E_FLOAT*, typename DAT::t_efloat_1d::array_layout, DeviceType, Kokkos::MemoryTraits< AtomicF< NEIGHFLAG >::value> > AtomicViewType;

		AtomicViewType a_dpdThetaLocal = d_dpdThetaLocal;
		AtomicViewType a_sumWeights = d_sumWeights;
		@@ -2044,10 +2044,10 @@ 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()) {
		if (sumWeightsCt > k_sumWeights.template view<DeviceType>().dimension_0()) {
		memory->destroy_kokkos(k_sumWeights, sumWeights);
		memory->create_kokkos (k_sumWeights, sumWeightsCt, "FixRxKokkos::sumWeights");
		d_sumWeights = k_sumWeights.d_view;
		d_sumWeights = k_sumWeights.template view<DeviceType>();
		h_sumWeights = k_sumWeights.h_view;
		}

		@@ -2083,7 +2083,7 @@ void FixRxKokkos<DeviceType>::computeLocalTemperature()
		// Create an atomic view of sumWeights and dpdThetaLocal. Only needed
		// for Half/thread scenarios.
		//typedef Kokkos::View< E_FLOAT*, typename DAT::t_efloat_1d::array_layout, DeviceType, Kokkos::MemoryTraits< AtomicF< NEIGHFLAG >::value> > AtomicViewType;
		typedef Kokkos::View< E_FLOAT*, typename DAT::t_efloat_1d::array_layout, typename DAT::t_efloat_1d::device_type, Kokkos::MemoryTraits< AtomicF< NEIGHFLAG >::value> > AtomicViewType;
		typedef Kokkos::View< E_FLOAT*, typename DAT::t_efloat_1d::array_layout, DeviceType, Kokkos::MemoryTraits< AtomicF< NEIGHFLAG >::value> > AtomicViewType;

		AtomicViewType a_dpdThetaLocal = d_dpdThetaLocal;
		AtomicViewType a_sumWeights = d_sumWeights;

src/KOKKOS/fix_rx_kokkos.h

+8 −6

Original line number	Diff line number	Diff line
		@@ -74,6 +74,8 @@ typedef struct s_CounterType CounterType;
		template <typename DeviceType>
		class FixRxKokkos : public FixRX {
		public:
		typedef ArrayTypes<DeviceType> AT;

		FixRxKokkos(class LAMMPS , int, char *);
		virtual ~FixRxKokkos();
		virtual void init();
		@@ -202,10 +204,10 @@ class FixRxKokkos : public FixRX {
		DAT::tdual_int_1d k_diagnosticCounterPerODEnFuncs;
		//typename ArrayTypes<DeviceType>::t_int_1d d_diagnosticCounterPerODEnSteps;
		//typename ArrayTypes<DeviceType>::t_int_1d d_diagnosticCounterPerODEnFuncs;
		typename DAT::t_int_1d d_diagnosticCounterPerODEnSteps;
		typename DAT::t_int_1d d_diagnosticCounterPerODEnFuncs;
		typename HAT::t_int_1d h_diagnosticCounterPerODEnSteps;
		typename HAT::t_int_1d h_diagnosticCounterPerODEnFuncs;
		typename AT::t_int_1d d_diagnosticCounterPerODEnSteps;
		typename AT::t_int_1d d_diagnosticCounterPerODEnFuncs;
		HAT::t_int_1d h_diagnosticCounterPerODEnSteps;
		HAT::t_int_1d h_diagnosticCounterPerODEnFuncs;

		template <typename KokkosDeviceType>
		struct KineticsType
		@@ -233,8 +235,8 @@ class FixRxKokkos : public FixRX {
		// Need a dual-view and device-view for dpdThetaLocal and sumWeights since they're used in several callbacks.
		DAT::tdual_efloat_1d k_dpdThetaLocal, k_sumWeights;
		//typename ArrayTypes<DeviceType>::t_efloat_1d d_dpdThetaLocal, d_sumWeights;
		typename DAT::t_efloat_1d d_dpdThetaLocal, d_sumWeights;
		typename HAT::t_efloat_1d h_dpdThetaLocal, h_sumWeights;
		typename AT::t_efloat_1d d_dpdThetaLocal, d_sumWeights;
		HAT::t_efloat_1d h_dpdThetaLocal, h_sumWeights;

		typename ArrayTypes<DeviceType>::t_x_array_randomread d_x ;
		typename ArrayTypes<DeviceType>::t_int_1d_randomread d_type ;

src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp

+3 −3

Original line number	Diff line number	Diff line
		@@ -169,12 +169,12 @@ void PairDPDfdtEnergyKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
		if (eflag_atom) {
		memory->destroy_kokkos(k_eatom,eatom);
		memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
		d_eatom = k_eatom.d_view;
		d_eatom = k_eatom.template view<DeviceType>();
		}
		if (vflag_atom) {
		memory->destroy_kokkos(k_vatom,vatom);
		memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
		d_vatom = k_vatom.d_view;
		d_vatom = k_vatom.template view<DeviceType>();
		}

		x = atomKK->k_x.view<DeviceType>();
		@@ -645,7 +645,7 @@ void PairDPDfdtEnergyKokkos<DeviceType>::allocate()
		d_cutsq = k_cutsq.template view<DeviceType>();

		k_params = Kokkos::DualView<params_dpd**,Kokkos::LayoutRight,DeviceType>("PairDPDfdtEnergy::params",n+1,n+1);
		params = k_params.d_view;
		params = k_params.template view<DeviceType>();

		if (!splitFDT_flag) {
		memory->destroy(duCond);

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