protect pragmas with ifdefs (02f66f1e) · Commits · 郑智淋 / lammps

src/KOKKOS/pair_exp6_rx_kokkos.cpp

+32 −0

Original line number	Diff line number	Diff line
		@@ -1297,7 +1297,9 @@ void PairExp6rxKokkos<DeviceType>::vectorized_operator(const int &ii, EV_FLOAT&
		}

		// reduction here.
		#ifdef KOKKOS_ENABLE_PRAGMA_SIMD
		#pragma simd reduction(+: fx_i, fy_i, fz_i, uCG_i, uCGnew_i) reduction(\|: hasError)
		#endif
		for (int jlane = 0; jlane < niters; jlane++)
		{
		int j = neigh_j[jlane];
		@@ -2171,7 +2173,9 @@ void PairExp6rxKokkos<DeviceType>::getMixingWeightsVect(const int np_total, int
		#endif

		// Zero out all of the terms first.
		#ifdef KOKKOS_ENABLE_PRAGMA_IVDEP
		#pragma ivdep
		#endif
		for (int id = idx_begin; id < idx_end; ++id)
		{
		rm3[id] = 0.0;
		@@ -2191,7 +2195,9 @@ void PairExp6rxKokkos<DeviceType>::getMixingWeightsVect(const int np_total, int
		// Compute the total number of molecules in the old and new CG particle as well as the total number of molecules in the fluid portion of the old and new CG particle
		for (int ispecies = 0; ispecies < nspecies; ispecies++)
		{
		#ifdef KOKKOS_ENABLE_PRAGMA_IVDEP
		#pragma ivdep
		#endif
		for (int id = idx_begin; id < idx_end; ++id)
		{
		nTotal[id] += dvector(ispecies,id);
		@@ -2204,7 +2210,9 @@ void PairExp6rxKokkos<DeviceType>::getMixingWeightsVect(const int np_total, int
		if (isOneFluidApprox(isite1) \|\| isOneFluidApprox(isite2)) {
		if (isite1 == d_params[iparam].ispecies \|\| isite2 == d_params[iparam].ispecies) continue;

		#ifdef KOKKOS_ENABLE_PRAGMA_IVDEP
		#pragma ivdep
		#endif
		for (int id = idx_begin; id < idx_end; ++id)
		{
		nMoleculesOFAold[id] += dvector(ispecies+nspecies,id);
		@@ -2214,7 +2222,9 @@ void PairExp6rxKokkos<DeviceType>::getMixingWeightsVect(const int np_total, int
		}

		// Make a reduction.
		#ifdef KOKKOS_ENABLE_PRAGMA_simd
		#pragma omp simd reduction(+:errorFlag1)
		#endif
		for (int id = idx_begin; id < idx_end; ++id)
		{
		if ( nTotal[id] < MY_EPSILON \|\| nTotalold[id] < MY_EPSILON )
		@@ -2232,7 +2242,9 @@ void PairExp6rxKokkos<DeviceType>::getMixingWeightsVect(const int np_total, int
		// If Site1 matches a pure species, then grab the parameters
		if (isite1 == d_params[iparam].ispecies)
		{
		#ifdef KOKKOS_ENABLE_PRAGMA_IVDEP
		#pragma ivdep
		#endif
		for (int id = idx_begin; id < idx_end; ++id)
		{
		rm1_old[id] = d_params[iparam].rm;
		@@ -2253,7 +2265,9 @@ void PairExp6rxKokkos<DeviceType>::getMixingWeightsVect(const int np_total, int
		// If Site2 matches a pure species, then grab the parameters
		if (isite2 == d_params[iparam].ispecies)
		{
		#ifdef KOKKOS_ENABLE_PRAGMA_IVDEP
		#pragma ivdep
		#endif
		for (int id = idx_begin; id < idx_end; ++id)
		{
		rm2_old[id] = d_params[iparam].rm;
		@@ -2279,7 +2293,9 @@ void PairExp6rxKokkos<DeviceType>::getMixingWeightsVect(const int np_total, int
		const double epsiloni = d_params[iparam].epsilon;
		const double alphai = d_params[iparam].alpha;

		#ifdef KOKKOS_ENABLE_PRAGMA_IVDEP
		#pragma ivdep
		#endif
		for (int id = idx_begin; id < idx_end; ++id)
		{
		if(nMoleculesOFA[id]<MY_EPSILON) xMolei[id] = 0.0;
		@@ -2302,7 +2318,9 @@ void PairExp6rxKokkos<DeviceType>::getMixingWeightsVect(const int np_total, int
		const double epsilonij = sqrt(epsiloni*epsilonj);
		const double alphaij = sqrt(alphai*alphaj);

		#ifdef KOKKOS_ENABLE_PRAGMA_IVDEP
		#pragma ivdep
		#endif
		for (int id = idx_begin; id < idx_end; ++id)
		{
		double xMolej, xMolej_old;
		@@ -2328,7 +2346,9 @@ void PairExp6rxKokkos<DeviceType>::getMixingWeightsVect(const int np_total, int

		if (isOneFluidApprox(isite1))
		{
		#ifdef KOKKOS_ENABLE_PRAGMA_IVDEP
		#pragma ivdep
		#endif
		for (int id = idx_begin; id < idx_end; ++id)
		{
		rm1[id] = cbrt(rm3[id]);
		@@ -2357,7 +2377,9 @@ void PairExp6rxKokkos<DeviceType>::getMixingWeightsVect(const int np_total, int
		}

		if(scalingFlag == EXPONENT) {
		#ifdef KOKKOS_ENABLE_PRAGMA_IVDEP
		#pragma ivdep
		#endif
		for (int id = idx_begin; id < idx_end; ++id)
		{
		exponentScaling(nMoleculesOFA[id],epsilon1[id],rm1[id]);
		@@ -2365,7 +2387,9 @@ void PairExp6rxKokkos<DeviceType>::getMixingWeightsVect(const int np_total, int
		}
		}
		else if(scalingFlag == POLYNOMIAL){
		#ifdef KOKKOS_ENABLE_PRAGMA_IVDEP
		#pragma ivdep
		#endif
		for (int id = idx_begin; id < idx_end; ++id)
		{
		polynomialScaling(nMoleculesOFA[id],alpha1[id],epsilon1[id],rm1[id]);
		@@ -2376,7 +2400,9 @@ void PairExp6rxKokkos<DeviceType>::getMixingWeightsVect(const int np_total, int

		if (isOneFluidApprox(isite2))
		{
		#ifdef KOKKOS_ENABLE_PRAGMA_IVDEP
		#pragma ivdep
		#endif
		for (int id = idx_begin; id < idx_end; ++id)
		{
		rm2[id] = cbrt(rm3[id]);
		@@ -2405,7 +2431,9 @@ void PairExp6rxKokkos<DeviceType>::getMixingWeightsVect(const int np_total, int
		}

		if(scalingFlag == EXPONENT){
		#ifdef KOKKOS_ENABLE_PRAGMA_IVDEP
		#pragma ivdep
		#endif
		for (int id = idx_begin; id < idx_end; ++id)
		{
		exponentScaling(nMoleculesOFA[id],epsilon2[id],rm2[id]);
		@@ -2413,7 +2441,9 @@ void PairExp6rxKokkos<DeviceType>::getMixingWeightsVect(const int np_total, int
		}
		}
		else if(scalingFlag == POLYNOMIAL){
		#ifdef KOKKOS_ENABLE_PRAGMA_IVDEP
		#pragma ivdep
		#endif
		for (int id = idx_begin; id < idx_end; ++id)
		{
		polynomialScaling(nMoleculesOFA[id],alpha2[id],epsilon2[id],rm2[id]);
		@@ -2423,7 +2453,9 @@ void PairExp6rxKokkos<DeviceType>::getMixingWeightsVect(const int np_total, int
		}

		// Check that no fractions are less than zero
		#ifdef KOKKOS_ENABLE_PRAGMA_SIMD
		#pragma omp simd reduction(+:errorFlag2)
		#endif
		for (int id = idx_begin; id < idx_end; ++id)
		{
		if(fraction1[id] < 0.0 \|\| nMolecules1[id] < 0.0){

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