(841cae36) · Commits · 郑智淋 / lammps

src/neigh_request.cpp

+6 −1

Original line number	Diff line number	Diff line
		@@ -46,7 +46,7 @@ NeighRequest::NeighRequest(LAMMPS *lmp) : Pointers(lmp)
		command_style = NULL;

		// combination of settings, mutiple can be set to 1
		// default is every reneighboring
		// default is every reneighboring, not occasional
		// default is use newton_pair setting in force
		// default is no size history (when gran = 1)
		// default is no one-sided sphere/surface interactions (when gran = 1)
		@@ -55,6 +55,7 @@ NeighRequest::NeighRequest(LAMMPS *lmp) : Pointers(lmp)
		// default is no multi-threaded neighbor list build
		// default is no Kokkos neighbor list build
		// default is no Shardlow Splitting Algorithm (SSA) neighbor list build
		// default is neighbors of atoms, not bonds

		occasional = 0;
		newton = 0;
		@@ -65,6 +66,7 @@ NeighRequest::NeighRequest(LAMMPS *lmp) : Pointers(lmp)
		intel = 0;
		kokkos_host = kokkos_device = 0;
		ssa = 0;
		bond = 0;

		// copy/skip/derive info, default is no copy or skip
		// none or only one option is set
		@@ -142,6 +144,7 @@ int NeighRequest::identical(NeighRequest *other)
		if (kokkos_host != other->kokkos_host) same = 0;
		if (kokkos_device != other->kokkos_device) same = 0;
		if (ssa != other->ssa) same = 0;
		if (bond != other->bond) same = 0;

		if (copy != other->copy_original) same = 0;
		if (same_skip(other) == 0) same = 0;
		@@ -182,6 +185,7 @@ int NeighRequest::same_kind(NeighRequest *other)
		if (kokkos_host != other->kokkos_host) same = 0;
		if (kokkos_device != other->kokkos_device) same = 0;
		if (ssa != other->ssa) same = 0;
		if (bond != other->bond) same = 0;

		// copy/skip/derive info does not need to be the same

		@@ -237,4 +241,5 @@ void NeighRequest::copy_request(NeighRequest *other)
		kokkos_host = other->kokkos_host;
		kokkos_device = other->kokkos_device;
		ssa = other->ssa;
		bond = other->bond;
		}

src/neigh_request.h

+4 −0

Original line number	Diff line number	Diff line
		@@ -95,6 +95,10 @@ class NeighRequest : protected Pointers {

		int ssa;

		// 1 if bond neighbors, not atom neighbors

		int bond;

		// -----------------
		// end of optional settings
		// -----------------

src/neighbor.cpp

+6 −4

Original line number	Diff line number	Diff line
		@@ -1411,11 +1411,11 @@ int Neighbor::choose_pair(NeighRequest *rq)

		int copyflag,skipflag,halfflag,fullflag,halffullflag,sizeflag,respaflag,
		ghostflag,off2onflag,onesideflag,ssaflag,ompflag,intelflag,
		kokkos_device_flag,kokkos_host_flag;
		kokkos_device_flag,kokkos_host_flag,bondflag;

		copyflag = skipflag = halfflag = fullflag = halffullflag = sizeflag =
		ghostflag = respaflag = off2onflag = onesideflag = ssaflag =
		ompflag = intelflag = kokkos_device_flag = kokkos_host_flag = 0;
		ompflag = intelflag = kokkos_device_flag = kokkos_host_flag = bondflag = 0;

		if (rq->copy) copyflag = NP_COPY;
		if (rq->skip) skipflag = NP_SKIP;
		@@ -1447,6 +1447,7 @@ int Neighbor::choose_pair(NeighRequest *rq)
		if (rq->intel) intelflag = NP_INTEL;
		if (rq->kokkos_device) kokkos_device_flag = NP_KOKKOS_DEVICE;
		if (rq->kokkos_host) kokkos_host_flag = NP_KOKKOS_HOST;
		if (rq->bond) bondflag = NP_BOND;

		int newtflag;
		if (rq->newton == 0 && newton_pair) newtflag = 1;
		@@ -1459,10 +1460,10 @@ int Neighbor::choose_pair(NeighRequest *rq)

		int mask;

		//printf("FLAGS: %d %d %d %d %d %d %d %d %d %d %d %d %d %d\n",
		//printf("FLAGS: %d %d %d %d %d %d %d %d %d %d %d %d %d %d %d\n",
		// copyflag,skipflag,halfflag,fullflag,halffullflag,
		// sizeflag,respaflag,ghostflag,off2onflag,onesideflag,ssaflag,
		// ompflag,intelflag,newtflag);
		// ompflag,intelflag,newtflag,bondflag);

		for (int i = 0; i < npclass; i++) {
		mask = pairmasks[i];
		@@ -1496,6 +1497,7 @@ int Neighbor::choose_pair(NeighRequest *rq)
		if (off2onflag != (mask & NP_OFF2ON)) continue;
		if (onesideflag != (mask & NP_ONESIDE)) continue;
		if (ssaflag != (mask & NP_SSA)) continue;
		if (bondflag != (mask & NP_BOND)) continue;
		if (ompflag != (mask & NP_OMP)) continue;
		if (intelflag != (mask & NP_INTEL)) continue;

src/neighbor.h

+1 −0

Original line number	Diff line number	Diff line
		@@ -267,6 +267,7 @@ namespace NeighConst {
		static const int NP_TRI = 1<<19;
		static const int NP_KOKKOS_DEVICE = 1<<20;
		static const int NP_KOKKOS_HOST = 1<<21;
		static const int NP_BOND = 1<<22;
		}

		}

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