Tweak scalar view allocation (bd237a05) · Commits · 郑智淋 / lammps

src/KOKKOS/fix_qeq_reax_kokkos.cpp

+11 −6

Original line number	Diff line number	Diff line
		@@ -68,6 +68,8 @@ FixQEqReaxKokkos(LAMMPS lmp, int narg, char *arg) :
		memory->destroy(s_hist);
		memory->destroy(t_hist);
		grow_arrays(atom->nmax);

		d_mfill_offset = DAT::t_int_scalar("qeq/kk:mfill_offset");
		}

		/* ---------------------------------------------------------------------- */
		@@ -129,9 +131,6 @@ void FixQEqReaxKokkos<DeviceType>::init()

		init_shielding_k();
		init_hist();

		k_mfill_offset = DAT::tdual_int_scalar("reax:k_mfill_offset");
		d_mfill_offset = k_mfill_offset.view<DeviceType>();
		}

		/* ---------------------------------------------------------------------- */
		@@ -218,16 +217,17 @@ void FixQEqReaxKokkos<DeviceType>::pre_force(int vflag)
		copymode = 1;

		// allocate

		allocate_array();

		// get max number of neighbor

		if (!allocated_flag \|\| update->ntimestep == neighbor->lastcall)
		allocate_matrix();

		// compute_H
		k_mfill_offset.h_view() = 0;
		k_mfill_offset.modify<LMPHostType>();
		k_mfill_offset.sync<DeviceType>();

		Kokkos::deep_copy(d_mfill_offset,0);

		int vector_length = 32;
		int atoms_per_team = 4;
		@@ -250,6 +250,7 @@ void FixQEqReaxKokkos<DeviceType>::pre_force(int vflag)
		}

		// init_matvec

		k_s_hist.template sync<DeviceType>();
		k_t_hist.template sync<DeviceType>();
		FixQEqReaxKokkosMatVecFunctor<DeviceType> matvec_functor(this);
		@@ -279,12 +280,15 @@ void FixQEqReaxKokkos<DeviceType>::pre_force(int vflag)
		ndup_o = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterNonDuplicated> (d_o);

		// 1st cg solve over b_s, s

		cg_solve1();

		// 2nd cg solve over b_t, t

		cg_solve2();

		// calculate_Q();

		calculate_q();
		k_s_hist.template modify<DeviceType>();
		k_t_hist.template modify<DeviceType>();
		@@ -295,6 +299,7 @@ void FixQEqReaxKokkos<DeviceType>::pre_force(int vflag)
		allocated_flag = 1;

		// free duplicated memory

		if (need_dup)
		dup_o = decltype(dup_o)();
		}

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