Fix issues in Kokkos npair_halffull and npair_skip (9e35e76b) · Commits · 郑智淋 / lammps

src/KOKKOS/npair_halffull_kokkos.cpp

+4 −1

Original line number	Diff line number	Diff line
		@@ -59,18 +59,21 @@ void NPairHalffullKokkos<DeviceType,NEWTON>::build(NeighList *list)

		NeighListKokkos<DeviceType>* k_list = static_cast<NeighListKokkos<DeviceType>*>(list);
		k_list->maxneighs = k_list_full->maxneighs; // simple, but could be made more memory efficient
		k_list->grow(inum_full);
		k_list->grow(atom->nmax);
		d_ilist = k_list->d_ilist;
		d_numneigh = k_list->d_numneigh;
		d_neighbors = k_list->d_neighbors;

		// loop over parent full list

		copymode = 1;
		Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagNPairHalffullCompute>(0,inum_full),*this);

		list->inum = k_list_full->inum;
		list->gnum = k_list_full->gnum;
		k_list->k_ilist.template modify<DeviceType>();

		copymode = 0;
		}

		template<class DeviceType, int NEWTON>

src/KOKKOS/npair_halffull_kokkos.h

+0 −2

Original line number	Diff line number	Diff line
		@@ -156,8 +156,6 @@ class NPairHalffullKokkos : public NPair {
		typename AT::t_neighbors_2d d_neighbors;
		typename AT::t_int_1d d_ilist;
		typename AT::t_int_1d d_numneigh;

		ExecutionSpace execution_space;
		};

		}

src/KOKKOS/npair_skip_kokkos.cpp

+25 −19

Original line number	Diff line number	Diff line
		@@ -54,12 +54,12 @@ void NPairSkipKokkos<DeviceType>::build(NeighList *list)
		d_numneigh_skip = k_list_skip->d_numneigh;
		d_neighbors_skip = k_list_skip->d_neighbors;

		int num_skip = list->listskip->inum;
		num_skip = list->listskip->inum;
		if (list->ghost) num_skip += list->listskip->gnum;

		NeighListKokkos<DeviceType>* k_list = static_cast<NeighListKokkos<DeviceType>*>(list);
		k_list->maxneighs = k_list_skip->maxneighs; // simple, but could be made more memory efficient
		k_list->grow(num_skip);
		k_list->grow(atom->nmax);
		d_ilist = k_list->d_ilist;
		d_numneigh = k_list->d_numneigh;
		d_neighbors = k_list->d_neighbors;
		@@ -83,13 +83,12 @@ void NPairSkipKokkos<DeviceType>::build(NeighList *list)
		k_iskip.sync<DeviceType>();
		k_ijskip.sync<DeviceType>();

		Kokkos::deep_copy(d_inum,0);

		// loop over atoms in other list
		// skip I atom entirely if iskip is set for type[I]
		// skip I,J pair if ijskip is set for type[I],type[J]

		Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagNPairSkipCompute>(0,num_skip),*this);
		copymode = 1;
		Kokkos::parallel_scan(Kokkos::RangePolicy<DeviceType, TagNPairSkipCompute>(0,num_skip),*this);

		auto h_inum = Kokkos::create_mirror_view(d_inum);
		Kokkos::deep_copy(h_inum,d_inum);
		@@ -101,16 +100,19 @@ void NPairSkipKokkos<DeviceType>::build(NeighList *list)
		list->inum = num;
		list->gnum = inum - num;
		}
		copymode = 0;
		}

		template<class DeviceType>
		KOKKOS_INLINE_FUNCTION
		void NPairSkipKokkos<DeviceType>::operator()(TagNPairSkipCompute, const int &ii) const {
		void NPairSkipKokkos<DeviceType>::operator()(TagNPairSkipCompute, const int &ii, int &inum, const bool &final) const {

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

		if (final) {

		int n = 0;

		// loop over parent non-skip list
		@@ -127,8 +129,12 @@ void NPairSkipKokkos<DeviceType>::operator()(TagNPairSkipCompute, const int &ii)
		}

		d_numneigh(i) = n;
		const int inum = Kokkos::atomic_fetch_add(&d_inum(),1);
		d_ilist(inum) = i;
		if (ii == num_skip-1)
		d_inum() = inum+1;
		}

		inum++;
		}

		template<class DeviceType>

src/KOKKOS/npair_skip_kokkos.h

+2 −4

Original line number	Diff line number	Diff line
		@@ -66,13 +66,13 @@ class NPairSkipKokkos : public NPair {
		void build(class NeighList *);

		KOKKOS_INLINE_FUNCTION
		void operator()(TagNPairSkipCompute, const int&) const;
		void operator()(TagNPairSkipCompute, const int&, int&, const bool&) const;

		KOKKOS_INLINE_FUNCTION
		void operator()(TagNPairSkipCountLocal, const int&, int&) const;

		private:
		int nlocal;
		int nlocal,num_skip;

		typename AT::t_int_1d_randomread type;

		@@ -90,8 +90,6 @@ class NPairSkipKokkos : public NPair {
		DAT::tdual_int_2d k_ijskip;
		typename AT::t_int_1d d_iskip;
		typename AT::t_int_2d d_ijskip;

		ExecutionSpace execution_space;
		};

		}

src/npair.cpp

+4 −0

Original line number	Diff line number	Diff line
		@@ -32,12 +32,16 @@ NPair::NPair(LAMMPS *lmp)
		last_build = -1;
		mycutneighsq = NULL;
		molecular = atom->molecular;
		copymode = 0;
		execution_space = Host;
		}

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

		NPair::~NPair()
		{
		if (copymode) return;

		memory->destroy(mycutneighsq);
		}

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