Fix issues with Kokkos skip lists (a5998179) · Commits · 郑智淋 / lammps

src/KOKKOS/npair_skip_kokkos.cpp

+21 −16

Original line number	Diff line number	Diff line
		@@ -109,7 +109,8 @@ void NPairSkipKokkos<DeviceType>::operator()(TagNPairSkipCompute, const int &ii,

		const int i = d_ilist_skip(ii);
		const int itype = type(i);
		if (d_iskip(itype)) return;

		if (!d_iskip(itype)) {

		if (final) {

		@@ -130,13 +131,17 @@ void NPairSkipKokkos<DeviceType>::operator()(TagNPairSkipCompute, const int &ii,

		d_numneigh(i) = n;
		d_ilist(inum) = i;
		if (ii == num_skip-1)
		d_inum() = inum+1;
		}

		inum++;
		}

		if (final) {
		if (ii == num_skip-1)
		d_inum() = inum;
		}
		}

		template<class DeviceType>
		KOKKOS_INLINE_FUNCTION
		void NPairSkipKokkos<DeviceType>::operator()(TagNPairSkipCountLocal, const int &i, int &num) const {

+4 −4

Original line number	Diff line number	Diff line
		@@ -141,8 +141,8 @@ void PairTableKokkos<DeviceType>::compute_style(int eflag_in, int vflag_in)
		} else if (neighflag == N2) {
		PairComputeFunctor<PairTableKokkos<DeviceType>,N2,false,S_TableCompute<DeviceType,TABSTYLE> >
		f(this,(NeighListKokkos<DeviceType>*) list);
		if (eflag \|\| vflag) Kokkos::parallel_reduce(nlocal,f,ev);
		else Kokkos::parallel_for(nlocal,f);
		if (eflag \|\| vflag) Kokkos::parallel_reduce(list->inum,f,ev);
		else Kokkos::parallel_for(list->inum,f);
		}
		} else {
		if (neighflag == FULL) {
		@@ -163,8 +163,8 @@ void PairTableKokkos<DeviceType>::compute_style(int eflag_in, int vflag_in)
		} else if (neighflag == N2) {
		PairComputeFunctor<PairTableKokkos<DeviceType>,N2,true,S_TableCompute<DeviceType,TABSTYLE> >
		f(this,(NeighListKokkos<DeviceType>*) list);
		if (eflag \|\| vflag) Kokkos::parallel_reduce(nlocal,f,ev);
		else Kokkos::parallel_for(nlocal,f);
		if (eflag \|\| vflag) Kokkos::parallel_reduce(list->inum,f,ev);
		else Kokkos::parallel_for(list->inum,f);
		}
		}