git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5847 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/neigh_list.cpp

@@ -20,6 +20,12 @@
 #include "memory.h"
 #include "error.h"
 
+
+
+#include "update.h"
+
+
+
 using namespace LAMMPS_NS;
 
 #define PGDELTA 1
@@ -105,18 +111,14 @@ NeighList::~NeighList()
 /* ----------------------------------------------------------------------
    grow atom arrays to allow for nmax atoms
    triggered by more atoms on a processor
+   caller knows if this list stores neighs of local atoms or local+ghost
 ------------------------------------------------------------------------- */
 
 void NeighList::grow(int nmax)
 {
-  // skip if grow not needed by this list
-  // each list stores own maxatoms, b/c list->grow() called at different times
-  // if list does not store neighbors of ghosts, compare nmax to maxatoms
-  // else compare nlocal+nghost to maxatoms
-  // if reset list size, set it to nmax
-
-  if (!ghostflag && atom->nlocal <= maxatoms) return;
-  if (ghostflag && atom->nlocal+atom->nghost <= maxatoms) return;
+  // skip if this list is already long enough to store nmax atoms
+
+  if (nmax <= maxatoms) return;
   maxatoms = nmax;
 
   memory->destroy(ilist);

src/neighbor.cpp

@@ -106,7 +106,7 @@ Neighbor::Neighbor(LAMMPS *lmp) : Pointers(lmp)
 
   // pair lists
 
-  maxlocal = 0;
+  maxatom = 0;
   nblist = nglist = nslist = 0;
 
   nlist = 0;
@@ -590,10 +590,10 @@ void Neighbor::init()
 
     // allocate atom arrays and 1st pages of lists that store them
 
-    maxlocal = atom->nmax;
+    maxatom = atom->nmax;
     for (i = 0; i < nlist; i++)
       if (lists[i]->growflag) {
-	lists[i]->grow(maxlocal);
+	lists[i]->grow(maxatom);
 	lists[i]->add_pages();
       }
 
@@ -1151,13 +1151,16 @@ void Neighbor::build()
   }
 
   // if any lists store neighbors of ghosts:
-  //   invoke grow() on all in case nlocal+nghost is now too big
-  // else only invoke grow() if nlocal has exceeded previous list size
-  // only for lists with growflag set and which are perpetual
-
-  if (anyghostlist || atom->nlocal > maxlocal) {
-    maxlocal = atom->nmax;
-    for (i = 0; i < nglist; i++) lists[glist[i]]->grow(maxlocal);
+  // invoke grow() if nlocal+nghost exceeds previous list size
+  // else only invoke grow() if nlocal exceeds previous list size
+  // only done for lists with growflag set and which are perpetual
+
+  if (anyghostlist && atom->nlocal+atom->nghost > maxatom) {
+    maxatom = atom->nmax;
+    for (i = 0; i < nglist; i++) lists[glist[i]]->grow(maxatom);
+  } else if (atom->nlocal > maxatom) {
+    maxatom = atom->nmax;
+    for (i = 0; i < nglist; i++) lists[glist[i]]->grow(maxatom);
   }
   
   // extend atom bin list if necessary
@@ -1199,14 +1202,14 @@ void Neighbor::build_one(int i)
 {
   // update stencils and grow atom arrays and bins as needed
   // only for relevant settings of stencilflag and growflag
-  // do not reset maxlocal to atom->nmax, since not all lists are being grown
+  // grow atom array for this list to current size of perpetual lists
 
   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 (lists[i]->growflag) lists[i]->grow(maxatom);
 
   if (style != NSQ && atom->nmax > maxbin) {
     maxbin = atom->nmax;

src/neighbor.h

@@ -76,7 +76,7 @@ class Neighbor : protected Pointers {
  private:
   int me,nprocs;
 
-  int maxlocal;                    // size of atom-based NeighList arrays
+  int maxatom;                     // size of atom-based NeighList arrays
   int maxbond,maxangle,maxdihedral,maximproper;   // size of bond lists
   int maxwt;                       // max weighting factor applied + 1