A few more tweaks to charge history in fix_qeq_reax_kokkos (19325227) · Commits · 郑智淋 / lammps

src/KOKKOS/fix_qeq_reax_kokkos.cpp

+7 −30

Original line number	Diff line number	Diff line
		@@ -160,25 +160,11 @@ void FixQEqReaxKokkos<DeviceType>::init_shielding_k()
		template<class DeviceType>
		void FixQEqReaxKokkos<DeviceType>::init_hist()
		{
		int i,j;

		k_s_hist = DAT::tdual_ffloat_2d("qeq/kk:s_hist",atom->nmax,nprev);
		d_s_hist = k_s_hist.template view<DeviceType>();
		h_s_hist = k_s_hist.h_view;
		k_t_hist = DAT::tdual_ffloat_2d("qeq/kk:t_hist",atom->nmax,nprev);
		d_t_hist = k_t_hist.template view<DeviceType>();
		h_t_hist = k_t_hist.h_view;

		for( i = 0; i < atom->nmax; i++ )
		for( j = 0; j < nprev; j++ )
		k_s_hist.h_view(i,j) = k_t_hist.h_view(i,j) = 0.0;

		k_s_hist.template modify<LMPHostType>();
		k_s_hist.template sync<DeviceType>();

		k_t_hist.template modify<LMPHostType>();
		k_t_hist.template sync<DeviceType>();
		Kokkos::deep_copy(d_s_hist,0.0);
		Kokkos::deep_copy(d_t_hist,0.0);

		k_s_hist.template modify<DeviceType>();
		k_t_hist.template modify<DeviceType>();
		}

		/* ---------------------------------------------------------------------- */
		@@ -341,14 +327,6 @@ void FixQEqReaxKokkos<DeviceType>::allocate_array()
		k_d = DAT::tdual_ffloat_1d("qeq/kk:h_d",nmax);
		d_d = k_d.template view<DeviceType>();
		h_d = k_d.h_view;

		k_s_hist = DAT::tdual_ffloat_2d("qeq/kk:s_hist",nmax,nprev);
		d_s_hist = k_s_hist.template view<DeviceType>();
		h_s_hist = k_s_hist.h_view;

		k_t_hist = DAT::tdual_ffloat_2d("qeq/kk:t_hist",nmax,nprev);
		d_t_hist = k_t_hist.template view<DeviceType>();
		h_t_hist = k_t_hist.h_view;
		}

		// init_storage
		@@ -376,8 +354,6 @@ void FixQEqReaxKokkos<DeviceType>::zero_item(int ii) const
		d_o[i] = 0.0;
		d_r[i] = 0.0;
		d_d[i] = 0.0;
		//for( int j = 0; j < nprev; j++ )
		//d_s_hist(i,j) = d_t_hist(i,j) = 0.0;
		}

		}
		@@ -1203,9 +1179,11 @@ void FixQEqReaxKokkos<DeviceType>::grow_arrays(int nmax)
		memoryKK->grow_kokkos(k_s_hist,s_hist,nmax,nprev,"qeq:s_hist");
		memoryKK->grow_kokkos(k_t_hist,t_hist,nmax,nprev,"qeq:t_hist");

		d_s_hist = k_s_hist.template view<DeviceType>();
		d_t_hist = k_t_hist.template view<DeviceType>();

		k_s_hist.template modify<LMPHostType>();
		k_t_hist.template modify<LMPHostType>();

		}

		/* ----------------------------------------------------------------------
		@@ -1225,7 +1203,6 @@ void FixQEqReaxKokkos<DeviceType>::copy_arrays(int i, int j, int delflag)

		k_s_hist.template modify<LMPHostType>();
		k_t_hist.template modify<LMPHostType>();

		}

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

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