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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1070 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2007-10-22 17:45:06 +00:00
parent efcfd882c1
commit bf6007fd78
3 changed files with 16 additions and 6 deletions
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2
src/neigh_list.cpp
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@ -105,7 +105,7 @@ NeighList::~NeighList()
void NeighList::grow(int nmax) 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; if (nmax <= maxlocal) return;
maxlocal = nmax; maxlocal = nmax;

18
src/neighbor.cpp
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@ -548,6 +548,7 @@ void Neighbor::init()
// allocate atom arrays and 1st pages of lists that store them // allocate atom arrays and 1st pages of lists that store them
maxlocal = atom->nmax;
for (i = 0; i < nlist; i++) for (i = 0; i < nlist; i++)
if (lists[i]->growflag) { if (lists[i]->growflag) {
lists[i]->grow(maxlocal); lists[i]->grow(maxlocal);
@ -962,7 +963,7 @@ void Neighbor::build()
} }
// if necessary, extend atom arrays in pairwise lists // 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) { if (atom->nlocal > maxlocal) {
maxlocal = atom->nmax; maxlocal = atom->nmax;
@ -978,7 +979,7 @@ void Neighbor::build()
} }
// invoke building of pair and molecular neighbor lists // 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++) for (i = 0; i < nblist; i++)
(this->*pair_build[blist[i]])(lists[blist[i]]); (this->*pair_build[blist[i]])(lists[blist[i]]);
@ -998,14 +999,23 @@ void Neighbor::build()
void Neighbor::build_one(int i) 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) { if (lists[i]->stencilflag) {
lists[i]->stencil_allocate(smax,style); lists[i]->stencil_allocate(smax,style);
(this->*stencil_create[i])(lists[i],sx,sy,sz); (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]); (this->*pair_build[i])(lists[i]);
} }

2
src/neighbor.h
View File

@ -72,7 +72,7 @@ class Neighbor : protected Pointers {
private: private:
int me,nprocs; 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 maxbond,maxangle,maxdihedral,maximproper; // size of bond lists
int must_check; // 1 if must check other classes to reneigh int must_check; // 1 if must check other classes to reneigh