Merge pull request #867 from stanmoore1/kk_tweaks (836027db) · Commits · 郑智淋 / lammps

src/KOKKOS/pair_reaxc_kokkos.cpp

+12 −17

Original line number	Diff line number	Diff line
		@@ -89,6 +89,17 @@ PairReaxCKokkos<DeviceType>::~PairReaxCKokkos()
		tmpid = NULL;
		memoryKK->destroy_kokkos(k_tmpbo,tmpbo);
		tmpbo = NULL;

		// deallocate views of views in serial to prevent race condition in profiling tools

		for (int i = 0; i < k_LR.extent(0); i++) {
		for (int j = 0; j < k_LR.extent(1); j++) {
		k_LR.h_view(i,j).d_vdW = decltype(k_LR.h_view(i,j).d_vdW )();
		k_LR.h_view(i,j).d_CEvd = decltype(k_LR.h_view(i,j).d_CEvd )();
		k_LR.h_view(i,j).d_ele = decltype(k_LR.h_view(i,j).d_ele )();
		k_LR.h_view(i,j).d_CEclmb = decltype(k_LR.h_view(i,j).d_CEclmb)();
		}
		}
		}

		/* ---------------------------------------------------------------------- */
		@@ -376,47 +387,31 @@ void PairReaxCKokkos<DeviceType>::init_md()
		for (int j = i; j <= ntypes; ++j) {
		int n = LR[i][j].n;
		if (n == 0) continue;
		k_LR.h_view(i,j).xmin = LR[i][j].xmin;
		k_LR.h_view(i,j).xmax = LR[i][j].xmax;
		k_LR.h_view(i,j).n = LR[i][j].n;
		k_LR.h_view(i,j).dx = LR[i][j].dx;
		k_LR.h_view(i,j).inv_dx = LR[i][j].inv_dx;
		k_LR.h_view(i,j).a = LR[i][j].a;
		k_LR.h_view(i,j).m = LR[i][j].m;
		k_LR.h_view(i,j).c = LR[i][j].c;

		typename LR_lookup_table_kk<DeviceType>::tdual_LR_data_1d k_y = typename LR_lookup_table_kk<DeviceType>::tdual_LR_data_1d("lookup:LR[i,j].y",n);
		typename LR_lookup_table_kk<DeviceType>::tdual_cubic_spline_coef_1d k_H = typename LR_lookup_table_kk<DeviceType>::tdual_cubic_spline_coef_1d("lookup:LR[i,j].H",n);
		typename LR_lookup_table_kk<DeviceType>::tdual_cubic_spline_coef_1d k_vdW = typename LR_lookup_table_kk<DeviceType>::tdual_cubic_spline_coef_1d("lookup:LR[i,j].vdW",n);
		typename LR_lookup_table_kk<DeviceType>::tdual_cubic_spline_coef_1d k_CEvd = typename LR_lookup_table_kk<DeviceType>::tdual_cubic_spline_coef_1d("lookup:LR[i,j].CEvd",n);
		typename LR_lookup_table_kk<DeviceType>::tdual_cubic_spline_coef_1d k_ele = typename LR_lookup_table_kk<DeviceType>::tdual_cubic_spline_coef_1d("lookup:LR[i,j].ele",n);
		typename LR_lookup_table_kk<DeviceType>::tdual_cubic_spline_coef_1d k_CEclmb = typename LR_lookup_table_kk<DeviceType>::tdual_cubic_spline_coef_1d("lookup:LR[i,j].CEclmb",n);

		k_LR.h_view(i,j).d_y = k_y.template view<DeviceType>();
		k_LR.h_view(i,j).d_H = k_H.template view<DeviceType>();
		k_LR.h_view(i,j).d_vdW = k_vdW.template view<DeviceType>();
		k_LR.h_view(i,j).d_CEvd = k_CEvd.template view<DeviceType>();
		k_LR.h_view(i,j).d_ele = k_ele.template view<DeviceType>();
		k_LR.h_view(i,j).d_CEclmb = k_CEclmb.template view<DeviceType>();

		for (int k = 0; k < n; k++) {
		k_y.h_view(k) = LR[i][j].y[k];
		k_H.h_view(k) = LR[i][j].H[k];
		k_vdW.h_view(k) = LR[i][j].vdW[k];
		k_CEvd.h_view(k) = LR[i][j].CEvd[k];
		k_ele.h_view(k) = LR[i][j].ele[k];
		k_CEclmb.h_view(k) = LR[i][j].CEclmb[k];
		}

		k_y.template modify<LMPHostType>();
		k_H.template modify<LMPHostType>();
		k_vdW.template modify<LMPHostType>();
		k_CEvd.template modify<LMPHostType>();
		k_ele.template modify<LMPHostType>();
		k_CEclmb.template modify<LMPHostType>();

		k_y.template sync<DeviceType>();
		k_H.template sync<DeviceType>();
		k_vdW.template sync<DeviceType>();
		k_CEvd.template sync<DeviceType>();
		k_ele.template sync<DeviceType>();
		@@ -1216,7 +1211,7 @@ void PairReaxCKokkos<DeviceType>::operator()(PairReaxComputeTabulatedLJCoulomb<N

		const int tmin = MIN( itype, jtype );
		const int tmax = MAX( itype, jtype );
		const LR_lookup_table_kk<DeviceType> t = d_LR(tmin,tmax);
		const LR_lookup_table_kk<DeviceType>& t = d_LR(tmin,tmax);


		/* Cubic Spline Interpolation */

src/KOKKOS/pair_reaxc_kokkos.h

+0 −10

Original line number	Diff line number	Diff line
		@@ -42,21 +42,11 @@ namespace LAMMPS_NS {
		template<class DeviceType>
		struct LR_lookup_table_kk
		{
		typedef Kokkos::DualView<LR_data*,Kokkos::LayoutRight,DeviceType> tdual_LR_data_1d;
		typedef typename tdual_LR_data_1d::t_dev t_LR_data_1d;

		typedef Kokkos::DualView<cubic_spline_coef*,Kokkos::LayoutRight,DeviceType> tdual_cubic_spline_coef_1d;
		typedef typename tdual_cubic_spline_coef_1d::t_dev t_cubic_spline_coef_1d;

		double xmin, xmax;
		int n;
		double dx, inv_dx;
		double a;
		double m;
		double c;

		t_LR_data_1d d_y;
		t_cubic_spline_coef_1d d_H;
		t_cubic_spline_coef_1d d_vdW, d_CEvd;
		t_cubic_spline_coef_1d d_ele, d_CEclmb;
		};

src/MAKE/OPTIONS/Makefile.kokkos_cuda_mpi

+1 −1

File changed.

Contains only whitespace changes.

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