From bf6007fd78342f7a31c34097dd8305660f561e46 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Mon, 22 Oct 2007 17:45:06 +0000
Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1070
f3b2605a-c512-4ea7-a41b-209d697bcdaa
---
src/neigh_list.cpp | 2 +-
src/neighbor.cpp | 18 ++++++++++++++----
src/neighbor.h | 2 +-
3 files changed, 16 insertions(+), 6 deletions(-)
diff --git a/src/neigh_list.cpp b/src/neigh_list.cpp
index ed58a114e5..93d8289541 100644
--- a/src/neigh_list.cpp
+++ b/src/neigh_list.cpp
@@ -105,7 +105,7 @@ NeighList::~NeighList()
void NeighList::grow(int nmax)
{
- // skip if grow not needed (don't think this should happen)
+ // skip if grow not needed
if (nmax <= maxlocal) return;
maxlocal = nmax;
diff --git a/src/neighbor.cpp b/src/neighbor.cpp
index 6f0d193f51..7ed8315211 100644
--- a/src/neighbor.cpp
+++ b/src/neighbor.cpp
@@ -548,6 +548,7 @@ void Neighbor::init()
// allocate atom arrays and 1st pages of lists that store them
+ maxlocal = atom->nmax;
for (i = 0; i < nlist; i++)
if (lists[i]->growflag) {
lists[i]->grow(maxlocal);
@@ -962,7 +963,7 @@ void Neighbor::build()
}
// if necessary, extend atom arrays in pairwise lists
- // only done for lists with growflag set which are used every reneighbor
+ // only for lists with growflag set and which are used every reneighbor
if (atom->nlocal > maxlocal) {
maxlocal = atom->nmax;
@@ -978,7 +979,7 @@ void Neighbor::build()
}
// invoke building of pair and molecular neighbor lists
- // only done for pairwise lists with buildflag set
+ // only for pairwise lists with buildflag set
for (i = 0; i < nblist; i++)
(this->*pair_build[blist[i]])(lists[blist[i]]);
@@ -998,14 +999,23 @@ void Neighbor::build()
void Neighbor::build_one(int i)
{
- // grow atom arrays and update stencils depending on growflag & stencilflag
+ // update stencils and grow atom arrays and bins
+ // only for relevant settings of stencilflag and growflag
+ // do not reset maxlocal to atom->nmax, since not all lists are being grown
- if (lists[i]->growflag) lists[i]->grow(maxlocal);
if (lists[i]->stencilflag) {
lists[i]->stencil_allocate(smax,style);
(this->*stencil_create[i])(lists[i],sx,sy,sz);
}
+ if (lists[i]->growflag) lists[i]->grow(maxlocal);
+
+ if (style != NSQ && atom->nmax > maxbin) {
+ maxbin = atom->nmax;
+ memory->sfree(bins);
+ bins = (int *) memory->smalloc(maxbin*sizeof(int),"bins");
+ }
+
(this->*pair_build[i])(lists[i]);
}
diff --git a/src/neighbor.h b/src/neighbor.h
index 6a3ff2f6fa..e48e326352 100644
--- a/src/neighbor.h
+++ b/src/neighbor.h
@@ -72,7 +72,7 @@ class Neighbor : protected Pointers {
private:
int me,nprocs;
- int maxlocal; // size of numneigh, firstneigh arrays
+ int maxlocal; // size of atom-based NeighList arrays
int maxbond,maxangle,maxdihedral,maximproper; // size of bond lists
int must_check; // 1 if must check other classes to reneigh
--
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