Optimize reneighbor for small systems (5d8e3c6c) · Commits · 郑智淋 / lammps

src/KOKKOS/comm_kokkos.cpp

+12 −9

Changes for src/KOKKOS/comm_kokkos.cpp: 12 added lines, 9 removed lines.
Original line number	Diff line number	Diff line
		@@ -1046,10 +1046,16 @@ void CommKokkos::borders_device() {
		}

		if (1) {
		if (nswap > k_pbc.extent(0)) {
		k_pbc = DAT::tdual_int_2d("comm:pbc",nswap,6);
		k_pbc_flag = DAT::tdual_int_1d("comm:pbc_flag",nswap);
		k_firstrecv = DAT::tdual_int_1d("comm:firstrecv",nswap);
		k_sendnum_scan = DAT::tdual_int_1d("comm:sendnum_scan",nswap);
		k_swap = DAT::tdual_int_2d("comm:swap",3,nswap);
		k_pbc_flag .d_view = Kokkos::subview(k_swap.d_view,0,Kokkos::ALL);
		k_firstrecv .d_view = Kokkos::subview(k_swap.d_view,1,Kokkos::ALL);
		k_sendnum_scan.d_view = Kokkos::subview(k_swap.d_view,2,Kokkos::ALL);
		k_pbc_flag .h_view = Kokkos::subview(k_swap.h_view,0,Kokkos::ALL);
		k_firstrecv .h_view = Kokkos::subview(k_swap.h_view,1,Kokkos::ALL);
		k_sendnum_scan.h_view = Kokkos::subview(k_swap.h_view,2,Kokkos::ALL);
		}
		int scan = 0;
		for (int iswap = 0; iswap < nswap; iswap++) {
		scan += sendnum[iswap];
		@@ -1064,15 +1070,12 @@ void CommKokkos::borders_device() {
		k_pbc.h_view(iswap,5) = pbc[iswap][5];
		}
		totalsend = scan;

		k_swap.modify<LMPHostType>();
		k_pbc.modify<LMPHostType>();
		k_pbc_flag .modify<LMPHostType>();
		k_firstrecv .modify<LMPHostType>();
		k_sendnum_scan.modify<LMPHostType>();

		k_swap.sync<LMPDeviceType>();
		k_pbc.sync<LMPDeviceType>();
		k_pbc_flag .sync<LMPDeviceType>();
		k_firstrecv .sync<LMPDeviceType>();
		k_sendnum_scan.sync<LMPDeviceType>();
		}
		}
		/* ----------------------------------------------------------------------

+1 −0

Changes for src/KOKKOS/comm_kokkos.h: 1 added line, 0 removed lines.
Original line number	Diff line number	Diff line
		@@ -63,6 +63,7 @@ class CommKokkos : public CommBrick {
		//double *buf_send; // send buffer for all comm
		//double *buf_recv; // recv buffer for all comm

		DAT::tdual_int_2d k_swap;
		DAT::tdual_int_2d k_pbc;
		DAT::tdual_int_1d k_pbc_flag;
		DAT::tdual_int_1d k_firstrecv;

+2 −2

Changes for src/KOKKOS/npair_kokkos.h: 2 added lines, 2 removed lines.
Original line number	Diff line number	Diff line
		@@ -280,7 +280,7 @@ class NeighborKokkosExecute
		bboxlo[0] = _bboxlo[0]; bboxlo[1] = _bboxlo[1]; bboxlo[2] = _bboxlo[2];
		bboxhi[0] = _bboxhi[0]; bboxhi[1] = _bboxhi[1]; bboxhi[2] = _bboxhi[2];

		resize = typename AT::t_int_scalar("NeighborKokkosFunctor::resize");
		resize = typename AT::t_int_scalar(Kokkos::view_alloc("NeighborKokkosFunctor::resize",Kokkos::WithoutInitializing));
		#ifndef KOKKOS_USE_CUDA_UVM
		h_resize = Kokkos::create_mirror_view(resize);
		#else
		@@ -288,7 +288,7 @@ class NeighborKokkosExecute
		#endif
		h_resize() = 1;
		new_maxneighs = typename AT::
		t_int_scalar("NeighborKokkosFunctor::new_maxneighs");
		t_int_scalar(Kokkos::view_alloc("NeighborKokkosFunctor::new_maxneighs",Kokkos::WithoutInitializing));
		#ifndef KOKKOS_USE_CUDA_UVM
		h_new_maxneighs = Kokkos::create_mirror_view(new_maxneighs);
		#else