Fix issue in npair_kokkos (b88158fc) · Commits · 郑智淋 / lammps

src/KOKKOS/npair_kokkos.cpp

+3 −3

Original line number	Diff line number	Diff line
		@@ -140,7 +140,7 @@ void NPairKokkos<DeviceType,HALF_NEIGH,GHOST,TRI,SIZE>::build(NeighList *list_)
		k_bincount.view<DeviceType>(),
		k_bins.view<DeviceType>(),
		k_atom2bin.view<DeviceType>(),
		nstencil,
		mbins,nstencil,
		k_stencil.view<DeviceType>(),
		k_stencilxyz.view<DeviceType>(),
		nlocal,
		@@ -511,7 +511,7 @@ void NeighborKokkosExecute<DeviceType>::build_ItemCuda(typename Kokkos::TeamPoli

		const int ibin = dev.league_rank()*BINS_PER_TEAM+MY_BIN;

		if(ibin >=c_bincount.extent(0)) return;
		if(ibin >= mbins) return;
		X_FLOAT* other_x = sharedmem;
		other_x = other_x + 5atoms_per_binMY_BIN;

		@@ -947,7 +947,7 @@ void NeighborKokkosExecute<DeviceType>::build_ItemSizeCuda(typename Kokkos::Team

		const int ibin = dev.league_rank()*BINS_PER_TEAM+MY_BIN;

		if(ibin >=c_bincount.extent(0)) return;
		if(ibin >= mbins) return;
		X_FLOAT* other_x = sharedmem;
		other_x = other_x + 6atoms_per_binMY_BIN;

+3 −2

Original line number	Diff line number	Diff line
		@@ -173,6 +173,7 @@ class NeighborKokkosExecute

		// data from NBin class

		const int mbins;
		const typename AT::t_int_1d bincount;
		const typename AT::t_int_1d_const c_bincount;
		typename AT::t_int_2d bins;
		@@ -226,7 +227,7 @@ class NeighborKokkosExecute
		const typename AT::t_int_1d &_bincount,
		const typename AT::t_int_2d &_bins,
		const typename AT::t_int_1d &_atom2bin,
		const int _nstencil,
		const int _mbins,const int _nstencil,
		const typename AT::t_int_1d &_d_stencil,
		const typename AT::t_int_1d_3 &_d_stencilxyz,
		const int _nlocal,
		@@ -264,7 +265,7 @@ class NeighborKokkosExecute
		const typename ArrayTypes<LMPHostType>::t_int_scalar _h_resize,
		const typename AT::t_int_scalar _new_maxneighs,
		const typename ArrayTypes<LMPHostType>::t_int_scalar _h_new_maxneighs):
		neigh_list(_neigh_list), cutneighsq(_cutneighsq),
		neigh_list(_neigh_list), cutneighsq(_cutneighsq),mbins(_mbins),
		bincount(_bincount),c_bincount(_bincount),bins(_bins),c_bins(_bins),
		atom2bin(_atom2bin),c_atom2bin(_atom2bin),
		nstencil(_nstencil),d_stencil(_d_stencil),d_stencilxyz(_d_stencilxyz),