git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2711 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/GRANULAR/fix_pour.cpp

@@ -470,7 +470,8 @@ void FixPour::pre_exchange()
 
   // set tag # of new particles beyond all previous atoms
   // reset global natoms
-  // if global map exists, reset it
+  // if global map exists, reset it now instead of waiting for comm
+  // since deleting atoms messes up ghosts
 
   if (atom->tag_enable) {
     atom->tag_extend();

src/KSPACE/ewald.cpp

@@ -214,10 +214,9 @@ void Ewald::compute(int eflag, int vflag)
   energy = 0.0;
   if (vflag) for (n = 0; n < 6; n++) virial[n] = 0.0;
 
-  // extend size of nlocal-dependent arrays if necessary
+  // extend size of per-atom arrays if necessary
 
-  int nlocal = atom->nlocal;
+  if (atom->nlocal > nmax) {
-  if (nlocal > nmax) {
     memory->destroy_2d_double_array(ek);
     memory->destroy_3d_double_array(cs,-kmax_created);
     memory->destroy_3d_double_array(sn,-kmax_created);
@@ -240,6 +239,7 @@ void Ewald::compute(int eflag, int vflag)
 
   double **f = atom->f;
   double *q = atom->q;
+  int nlocal = atom->nlocal;
 
   int kx,ky,kz;
   double cypz,sypz,exprl,expim,partial;

src/KSPACE/pppm.cpp

@@ -646,7 +646,7 @@ void PPPM::compute(int eflag, int vflag)
     domain->x2lamda(atom->nlocal);
   }
 
-  // extend size of nlocal-dependent arrays if necessary
+  // extend size of per-atom arrays if necessary
 
   if (atom->nlocal > nmax) {
     memory->destroy_2d_int_array(part2grid);

src/MANYBODY/pair_eam.cpp

@@ -134,7 +134,8 @@ void PairEAM::compute(int eflag, int vflag)
   if (eflag || vflag) ev_setup(eflag,vflag);
   else evflag = vflag_fdotr = 0;
 
-  // grow energy array if necessary
+  // grow energy and fp arrays if necessary
+  // need to be atom->nmax in length
 
   if (atom->nmax > nmax) {
     memory->sfree(rho);

src/MOLECULE/fix_bond_break.cpp

@@ -167,6 +167,7 @@ void FixBondBreak::post_integrate()
 
   // resize bond partner list and initialize it
   // probability array overlays distsq array
+  // needs to be atom->nmax in length
 
   if (atom->nmax > nmax) {
     memory->sfree(partner);

src/MOLECULE/fix_bond_create.cpp

@@ -278,6 +278,7 @@ void FixBondCreate::post_integrate()
 
   // resize bond partner list and initialize it
   // probability array overlays distsq array
+  // needs to be atom->nmax in length
 
   if (atom->nmax > nmax) {
     memory->sfree(partner);

src/PERI/pair_peri_pmb.cpp

@@ -183,9 +183,9 @@ void PairPeriPMB::compute(int eflag, int vflag)
     }
   }
 
-  // bond forces
+  // grow bond forces array if necessary
 
-  if (atom->nmax > nmax) {
+  if (nlocal > nmax) {
     memory->sfree(s0_new);
     nmax = atom->nmax;
     s0_new = (double *) memory->smalloc(nmax*sizeof(double),"pair:s0_new");

src/fix_box_relax.cpp

@@ -269,8 +269,6 @@ double FixBoxRelax::min_energy(double *fextra)
   // returned eng = PV must be in units of energy
   // returned fextra must likewise be in units of energy
 
-  fextra[0] = fextra[1] = fextra[2] = 0.0;
-
   if (press_couple == XYZ) {
     scale = domain->xprd/xprdinit;
     if (dimension == 3) {
@@ -282,6 +280,7 @@ double FixBoxRelax::min_energy(double *fextra)
     }
 
   } else {
+    fextra[0] = fextra[1] = fextra[2] = 0.0;
     scalex = scaley = scalez = 1.0;
     if (p_flag[0]) scalex = domain->xprd/xprdinit;
     if (p_flag[1]) scaley = domain->yprd/yprdinit;