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lammps
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@114 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2006-11-02 18:34:47 +00:00
parent 9aa57aa800
commit c76178f38f
1 changed files with 18 additions and 3 deletions
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21
src/neighbor.cpp
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@ -15,6 +15,7 @@
#include "math.h"
#include "stdlib.h"
#include "string.h"
#include "limits.h"
#include "neighbor.h"
#include "atom.h"
#include "force.h"
@ -831,13 +832,22 @@ void Neighbor::build_full()
void Neighbor::setup_bins()
{
double cutneighinv = 1.0/cutneigh;
// test for too many global bins in any dimension due to huge domain
if (2.0*domain->xprd*cutneighinv > INT_MAX ||
2.0*domain->yprd*cutneighinv > INT_MAX ||
2.0*domain->zprd*cutneighinv > INT_MAX)
error->all("Domain too large for neighbor bins");
// divide box into bins
// optimal size is roughly 1/2 the cutoff
nbinx = static_cast<int> (2.0 * domain->xprd / cutneigh);
nbiny = static_cast<int> (2.0 * domain->yprd / cutneigh);
nbinx = static_cast<int> (2.0*domain->xprd*cutneighinv);
nbiny = static_cast<int> (2.0*domain->yprd*cutneighinv);
if (force->dimension == 3)
nbinz = static_cast<int> (2.0 * domain->zprd / cutneigh);
nbinz = static_cast<int> (2.0*domain->zprd*cutneighinv);
else nbinz = 1;
if (nbinx == 0) nbinx = 1;
@ -891,6 +901,11 @@ void Neighbor::setup_bins()
mbinzhi = mbinzhi + 1;
mbinz = mbinzhi - mbinzlo + 1;
// test for too many total local bins due to huge domain
if (1.0*mbinx*mbiny*mbinz > INT_MAX)
error->all("Domain too large for neighbor bins");
// memory for bin ptrs
mbins = mbinx*mbiny*mbinz;