Add ghost option to npair_halffull (1c10c786) · Commits · 郑智淋 / lammps

src/npair_halffull_newtoff.cpp

+13 −0

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)
		@@ -39,6 +41,8 @@ void NPairHalffullNewtoff::build(NeighList *list)
		int i,j,ii,jj,n,jnum,joriginal;
		int neighptr,jlist;

		int nlocal = atom->nlocal;

		int *ilist = list->ilist;
		int *numneigh = list->numneigh;
		int **firstneigh = list->firstneigh;
		@@ -48,6 +52,7 @@ 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();
		@@ -79,4 +84,12 @@ void NPairHalffullNewtoff::build(NeighList *list)
		}

		list->inum = inum;
		if (list->ghost) {
		int num = 0;
		for (i = 0; i < inum; i++)
		if (ilist[i] < nlocal) num++;
		else break;
		list->inum = num;
		list->gnum = inum - num;
		}
		}

+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

+11 −0

Original line number	Diff line number	Diff line
		@@ -32,6 +32,8 @@ NPairHalffullNewton::NPairHalffullNewton(LAMMPS *lmp) : NPair(lmp) {}
		pair stored once if i,j are both owned and i < j
		if j is ghost, only store if j coords are "above and to the right" of i
		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 NPairHalffullNewton::build(NeighList *list)
		@@ -52,6 +54,7 @@ void NPairHalffullNewton::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();
		@@ -96,4 +99,12 @@ void NPairHalffullNewton::build(NeighList *list)
		}

		list->inum = inum;
		if (list->ghost) {
		int num = 0;
		for (i = 0; i < inum; i++)
		if (ilist[i] < nlocal) num++;
		else break;
		list->inum = num;
		list->gnum = inum - num;
		}
		}

+10 −0

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

		NPairStyle(halffull/newton/ghost,
		NPairHalffullNewton,
		NP_HALF_FULL \| NP_NEWTON \| NP_HALF \| NP_NSQ \| NP_BIN \| NP_MULTI \|
		NP_ORTHO \| NP_TRI \| NP_GHOST)

		NPairStyle(halffull/newton/skip/ghost,
		NPairHalffullNewton,
		NP_HALF_FULL \| NP_NEWTON \| NP_HALF \| NP_NSQ \| NP_BIN \| NP_MULTI \|
		NP_ORTHO \| NP_TRI \| NP_SKIP \| NP_GHOST)

		#else

		#ifndef LMP_NPAIR_HALFFULL_NEWTON_H