From 8a24e16c9123ba6eb2e8f63e6586b935d9b71fb7 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 25 Oct 2011 16:21:15 +0000
Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7197
f3b2605a-c512-4ea7-a41b-209d697bcdaa
---
src/MANYBODY/pair_comb.cpp | 24 +++++++++++++++---------
src/MANYBODY/pair_comb.h | 5 +++--
src/neigh_list.cpp | 6 +++---
3 files changed, 21 insertions(+), 14 deletions(-)
diff --git a/src/MANYBODY/pair_comb.cpp b/src/MANYBODY/pair_comb.cpp
index a719d33b56..51bc45ad93 100644
--- a/src/MANYBODY/pair_comb.cpp
+++ b/src/MANYBODY/pair_comb.cpp
@@ -555,7 +555,7 @@ void PairComb::init_style()
pgsize = neighbor->pgsize;
oneatom = neighbor->oneatom;
- if (maxpage == 0) add_pages(0);
+ if (maxpage == 0) add_pages();
}
/* ----------------------------------------------------------------------
@@ -2077,10 +2077,12 @@ double PairComb::memory_usage()
void PairComb::Short_neigh()
{
- int nj,npntj,*neighptrj,itype,jtype;
- int iparam_ij,*ilist,*jlist,*numneigh,**firstneigh;
+ int nj,itype,jtype,iparam_ij;
int inum,jnum,i,j,ii,jj;
+ int *neighptrj,*ilist,*jlist,*numneigh;
+ int **firstneigh;
double xtmp,ytmp,ztmp,rr,rsq,delrj[3];
+
double **x = atom->x;
int *type = atom->type;
int nlocal = atom->nlocal;
@@ -2099,16 +2101,17 @@ void PairComb::Short_neigh()
ilist = list->ilist;
numneigh = list->numneigh;
firstneigh = list->firstneigh;
- npage = npntj = 0;
+ int npntj = 0;
+ int npage = 0;
for (ii = 0; ii < inum; ii++) {
i = ilist[ii];
itype = type[i];
- if(pgsize - npntj < oneatom) {
+ if (pgsize - npntj < oneatom) {
npntj = 0;
npage++;
- if (npage == maxpage) add_pages(npage);
+ if (npage == maxpage) add_pages();
}
nj = 0;
@@ -2135,6 +2138,7 @@ void PairComb::Short_neigh()
if (rsq > cutmin) continue;
neighptrj[nj++] = j;
}
+
sht_first[i] = neighptrj;
sht_num[i] = nj;
npntj += nj;
@@ -2143,12 +2147,14 @@ void PairComb::Short_neigh()
/* ---------------------------------------------------------------------- */
-void PairComb::add_pages(int npage)
+void PairComb::add_pages()
{
+ int toppage = maxpage;
maxpage += PGDELTA;
+
pages = (int **)
- memory->srealloc(pages,maxpage*sizeof(int *),"pair:pages");
- for (int i = npage; i < maxpage; i++)
+ memory->srealloc(pages,maxpage*sizeof(int *),"pair:pages");
+ for (int i = toppage; i < maxpage; i++)
memory->create(pages[i],pgsize,"pair:pages[i]");
}
diff --git a/src/MANYBODY/pair_comb.h b/src/MANYBODY/pair_comb.h
index bda2805d56..0a8b11ad05 100644
--- a/src/MANYBODY/pair_comb.h
+++ b/src/MANYBODY/pair_comb.h
@@ -128,9 +128,10 @@ class PairComb : public Pair {
void unpack_comm(int , int , double *);
// Short range neighbor list
- void add_pages(int );
+
+ void add_pages();
void Short_neigh();
- int npage, maxpage, pgsize, oneatom, **pages;
+ int maxpage, pgsize, oneatom, **pages;
int *sht_num, **sht_first; // short-range neighbor list
double cutmin;
diff --git a/src/neigh_list.cpp b/src/neigh_list.cpp
index 738bd5d7e1..13dc4a217f 100644
--- a/src/neigh_list.cpp
+++ b/src/neigh_list.cpp
@@ -183,18 +183,18 @@ void NeighList::stencil_allocate(int smax, int style)
int **NeighList::add_pages()
{
- int npage = maxpage;
+ int toppage = maxpage;
maxpage += PGDELTA;
pages = (int **)
memory->srealloc(pages,maxpage*sizeof(int *),"neighlist:pages");
- for (int i = npage; i < maxpage; i++)
+ for (int i = toppage; i < maxpage; i++)
memory->create(pages[i],pgsize,"neighlist:pages[i]");
if (dnum) {
dpages = (double **)
memory->srealloc(dpages,maxpage*sizeof(double *),"neighlist:dpages");
- for (int i = npage; i < maxpage; i++)
+ for (int i = toppage; i < maxpage; i++)
memory->create(dpages[i],dnum*pgsize,"neighlist:dpages[i]");
}
--
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