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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5528 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2011-01-11 16:52:36 +00:00
parent 9f55cc26d9
commit 81f821578b
2 changed files with 22 additions and 6 deletions
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27
src/neighbor.cpp
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@ -19,8 +19,8 @@
#include "math.h"
#include "stdlib.h"
#include "string.h"
#include "limits.h"
#include "neighbor.h"
#include "lmptype.h"
#include "neigh_list.h"
#include "neigh_request.h"
#include "atom.h"
@ -284,6 +284,13 @@ void Neighbor::init()
if (force->kspace) special_flag[1] = special_flag[2] = special_flag[3] = 2;
// maxwt = max multiplicative factor on atom indices stored in neigh list
maxwt = 0;
if (special_flag[1] == 2) maxwt = 2;
if (special_flag[2] == 2) maxwt = 3;
if (special_flag[3] == 2) maxwt = 4;
// rRESPA cutoffs
int respa = 0;
@ -1060,6 +1067,14 @@ void Neighbor::build()
bins = (int *) memory->smalloc(maxbin*sizeof(int),"bins");
}
// check that pairwise lists with special bond weighting will not overflow
if (atom->molecular && maxwt && nblist) {
bigint max = maxwt * static_cast<bigint> (atom->nlocal + atom->nghost);
if (max > MAXSMALLINT)
error->one("Weighted neighbor list values are too big");
}
// invoke building of pair and molecular neighbor lists
// only for pairwise lists with buildflag set
@ -1176,8 +1191,8 @@ void Neighbor::setup_bins()
// test for too many global bins in any dimension due to huge global domain
if (bbox[0]*binsizeinv > INT_MAX || bbox[1]*binsizeinv > INT_MAX ||
bbox[2]*binsizeinv > INT_MAX)
if (bbox[0]*binsizeinv > MAXSMALLINT || bbox[1]*binsizeinv > MAXSMALLINT ||
bbox[2]*binsizeinv > MAXSMALLINT)
error->all("Domain too large for neighbor bins");
// create actual bins
@ -1259,9 +1274,9 @@ void Neighbor::setup_bins()
// memory for bin ptrs
if (1.0*mbinx*mbiny*mbinz > INT_MAX) error->one("Too many neighbor bins");
mbins = mbinx*mbiny*mbinz;
bigint bbin = mbinx*mbiny*mbinz;
if (bbin > MAXSMALLINT) error->one("Too many neighbor bins");
mbins = bbin;
if (mbins > maxhead) {
maxhead = mbins;
memory->sfree(binhead);