Merge pull request #765 from stanmoore1/halffull_ghost (0cd86413) · Commits · 郑智淋 / lammps

src/npair_halffull_newtoff.cpp

+6 −3

Original line number	Diff line number	Diff line
		@@ -32,6 +32,8 @@ NPairHalffullNewtoff::NPairHalffullNewtoff(LAMMPS *lmp) : NPair(lmp) {}
		pair stored once if i,j are both owned and i < j
		pair stored by me if j is ghost (also stored by proc owning j)
		works if full list is a skip list
		works for owned (non-ghost) list, also for ghost list
		if ghost, also store neighbors of ghost atoms & set inum,gnum correctly
		------------------------------------------------------------------------- */

		void NPairHalffullNewtoff::build(NeighList *list)
		@@ -48,8 +50,8 @@ void NPairHalffullNewtoff::build(NeighList *list)
		int *numneigh_full = list->listfull->numneigh;
		int **firstneigh_full = list->listfull->firstneigh;
		int inum_full = list->listfull->inum;
		if (list->ghost) inum_full += list->listfull->gnum;

		int inum = 0;
		ipage->reset();

		// loop over atoms in full list
		@@ -70,7 +72,7 @@ void NPairHalffullNewtoff::build(NeighList *list)
		if (j > i) neighptr[n++] = joriginal;
		}

		ilist[inum++] = i;
		ilist[ii] = i;
		firstneigh[i] = neighptr;
		numneigh[i] = n;
		ipage->vgot(n);
		@@ -78,5 +80,6 @@ void NPairHalffullNewtoff::build(NeighList *list)
		error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
		}

		list->inum = inum;
		list->inum = list->listfull->inum;
		list->gnum = list->listfull->gnum;
		}

+10 −0

Original line number	Diff line number	Diff line
		@@ -23,6 +23,16 @@ NPairStyle(halffull/newtoff/skip,
		NP_HALF_FULL \| NP_NEWTOFF \| NP_NSQ \| NP_BIN \| NP_MULTI \| NP_HALF \|
		NP_ORTHO \| NP_TRI \| NP_SKIP)

		NPairStyle(halffull/newtoff/ghost,
		NPairHalffullNewtoff,
		NP_HALF_FULL \| NP_NEWTOFF \| NP_NSQ \| NP_BIN \| NP_MULTI \| NP_HALF \|
		NP_ORTHO \| NP_TRI \| NP_GHOST)

		NPairStyle(halffull/newtoff/skip/ghost,
		NPairHalffullNewtoff,
		NP_HALF_FULL \| NP_NEWTOFF \| NP_NSQ \| NP_BIN \| NP_MULTI \| NP_HALF \|
		NP_ORTHO \| NP_TRI \| NP_SKIP \| NP_GHOST)

		#else

		#ifndef LMP_NPAIR_HALFFULL_NEWTOFF_H