forked from lijiext/lammps
protect pragmas with ifdefs
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@ -1297,7 +1297,9 @@ void PairExp6rxKokkos<DeviceType>::vectorized_operator(const int &ii, EV_FLOAT&
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}
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// reduction here.
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#ifdef KOKKOS_ENABLE_PRAGMA_SIMD
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#pragma simd reduction(+: fx_i, fy_i, fz_i, uCG_i, uCGnew_i) reduction(|: hasError)
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#endif
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for (int jlane = 0; jlane < niters; jlane++)
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{
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int j = neigh_j[jlane];
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@ -2171,7 +2173,9 @@ void PairExp6rxKokkos<DeviceType>::getMixingWeightsVect(const int np_total, int
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#endif
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// Zero out all of the terms first.
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#ifdef KOKKOS_ENABLE_PRAGMA_IVDEP
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#pragma ivdep
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#endif
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for (int id = idx_begin; id < idx_end; ++id)
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{
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rm3[id] = 0.0;
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@ -2191,7 +2195,9 @@ void PairExp6rxKokkos<DeviceType>::getMixingWeightsVect(const int np_total, int
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// 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
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for (int ispecies = 0; ispecies < nspecies; ispecies++)
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{
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#ifdef KOKKOS_ENABLE_PRAGMA_IVDEP
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#pragma ivdep
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#endif
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for (int id = idx_begin; id < idx_end; ++id)
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{
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nTotal[id] += dvector(ispecies,id);
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@ -2204,7 +2210,9 @@ void PairExp6rxKokkos<DeviceType>::getMixingWeightsVect(const int np_total, int
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if (isOneFluidApprox(isite1) || isOneFluidApprox(isite2)) {
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if (isite1 == d_params[iparam].ispecies || isite2 == d_params[iparam].ispecies) continue;
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#ifdef KOKKOS_ENABLE_PRAGMA_IVDEP
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#pragma ivdep
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#endif
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for (int id = idx_begin; id < idx_end; ++id)
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{
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nMoleculesOFAold[id] += dvector(ispecies+nspecies,id);
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@ -2214,7 +2222,9 @@ void PairExp6rxKokkos<DeviceType>::getMixingWeightsVect(const int np_total, int
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}
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// Make a reduction.
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#ifdef KOKKOS_ENABLE_PRAGMA_simd
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#pragma omp simd reduction(+:errorFlag1)
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#endif
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for (int id = idx_begin; id < idx_end; ++id)
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{
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if ( nTotal[id] < MY_EPSILON || nTotalold[id] < MY_EPSILON )
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@ -2232,7 +2242,9 @@ void PairExp6rxKokkos<DeviceType>::getMixingWeightsVect(const int np_total, int
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// If Site1 matches a pure species, then grab the parameters
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if (isite1 == d_params[iparam].ispecies)
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{
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#ifdef KOKKOS_ENABLE_PRAGMA_IVDEP
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#pragma ivdep
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#endif
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for (int id = idx_begin; id < idx_end; ++id)
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{
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rm1_old[id] = d_params[iparam].rm;
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@ -2253,7 +2265,9 @@ void PairExp6rxKokkos<DeviceType>::getMixingWeightsVect(const int np_total, int
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// If Site2 matches a pure species, then grab the parameters
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if (isite2 == d_params[iparam].ispecies)
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{
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#ifdef KOKKOS_ENABLE_PRAGMA_IVDEP
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#pragma ivdep
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#endif
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for (int id = idx_begin; id < idx_end; ++id)
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{
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rm2_old[id] = d_params[iparam].rm;
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@ -2279,7 +2293,9 @@ void PairExp6rxKokkos<DeviceType>::getMixingWeightsVect(const int np_total, int
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const double epsiloni = d_params[iparam].epsilon;
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const double alphai = d_params[iparam].alpha;
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#ifdef KOKKOS_ENABLE_PRAGMA_IVDEP
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#pragma ivdep
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#endif
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for (int id = idx_begin; id < idx_end; ++id)
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{
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if(nMoleculesOFA[id]<MY_EPSILON) xMolei[id] = 0.0;
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@ -2302,7 +2318,9 @@ void PairExp6rxKokkos<DeviceType>::getMixingWeightsVect(const int np_total, int
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const double epsilonij = sqrt(epsiloni*epsilonj);
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const double alphaij = sqrt(alphai*alphaj);
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#ifdef KOKKOS_ENABLE_PRAGMA_IVDEP
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#pragma ivdep
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#endif
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for (int id = idx_begin; id < idx_end; ++id)
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{
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double xMolej, xMolej_old;
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@ -2328,7 +2346,9 @@ void PairExp6rxKokkos<DeviceType>::getMixingWeightsVect(const int np_total, int
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if (isOneFluidApprox(isite1))
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{
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#ifdef KOKKOS_ENABLE_PRAGMA_IVDEP
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#pragma ivdep
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#endif
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for (int id = idx_begin; id < idx_end; ++id)
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{
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rm1[id] = cbrt(rm3[id]);
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@ -2357,7 +2377,9 @@ void PairExp6rxKokkos<DeviceType>::getMixingWeightsVect(const int np_total, int
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}
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if(scalingFlag == EXPONENT) {
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#ifdef KOKKOS_ENABLE_PRAGMA_IVDEP
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#pragma ivdep
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#endif
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for (int id = idx_begin; id < idx_end; ++id)
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{
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exponentScaling(nMoleculesOFA[id],epsilon1[id],rm1[id]);
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@ -2365,7 +2387,9 @@ void PairExp6rxKokkos<DeviceType>::getMixingWeightsVect(const int np_total, int
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}
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}
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else if(scalingFlag == POLYNOMIAL){
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#ifdef KOKKOS_ENABLE_PRAGMA_IVDEP
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#pragma ivdep
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#endif
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for (int id = idx_begin; id < idx_end; ++id)
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{
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polynomialScaling(nMoleculesOFA[id],alpha1[id],epsilon1[id],rm1[id]);
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@ -2376,7 +2400,9 @@ void PairExp6rxKokkos<DeviceType>::getMixingWeightsVect(const int np_total, int
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if (isOneFluidApprox(isite2))
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{
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#ifdef KOKKOS_ENABLE_PRAGMA_IVDEP
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#pragma ivdep
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#endif
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for (int id = idx_begin; id < idx_end; ++id)
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{
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rm2[id] = cbrt(rm3[id]);
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@ -2405,7 +2431,9 @@ void PairExp6rxKokkos<DeviceType>::getMixingWeightsVect(const int np_total, int
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}
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if(scalingFlag == EXPONENT){
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#ifdef KOKKOS_ENABLE_PRAGMA_IVDEP
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#pragma ivdep
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#endif
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for (int id = idx_begin; id < idx_end; ++id)
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{
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exponentScaling(nMoleculesOFA[id],epsilon2[id],rm2[id]);
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@ -2413,7 +2441,9 @@ void PairExp6rxKokkos<DeviceType>::getMixingWeightsVect(const int np_total, int
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}
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}
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else if(scalingFlag == POLYNOMIAL){
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#ifdef KOKKOS_ENABLE_PRAGMA_IVDEP
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#pragma ivdep
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#endif
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for (int id = idx_begin; id < idx_end; ++id)
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{
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polynomialScaling(nMoleculesOFA[id],alpha2[id],epsilon2[id],rm2[id]);
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@ -2423,7 +2453,9 @@ void PairExp6rxKokkos<DeviceType>::getMixingWeightsVect(const int np_total, int
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}
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// Check that no fractions are less than zero
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#ifdef KOKKOS_ENABLE_PRAGMA_SIMD
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#pragma omp simd reduction(+:errorFlag2)
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#endif
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for (int id = idx_begin; id < idx_end; ++id)
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{
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if(fraction1[id] < 0.0 || nMolecules1[id] < 0.0){
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