git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3690 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/PRD/prd.cpp

@@ -228,8 +228,8 @@ void PRD::command(int narg, char **arg)
     if (modify->fix[i]->time_depend)
       error->all("Cannot use PRD with a time-dependent fix defined");
 
-  for (int i = 0; i < modify->nfix; i++)
-    if (domain->regions[i]->dynamic)
+  for (int i = 0; i < domain->nregion; i++)
+    if (domain->regions[i]->dynamic_check())
       error->all("Cannot use PRD with a time-dependent region defined");
 
   // perform PRD simulation

src/atom.cpp

@@ -53,8 +53,7 @@ Atom::Atom(LAMMPS *lmp) : Pointers(lmp)
   extra_bond_per_atom = 0;
 
   firstgroupname = NULL;
-  sortfreq = 0;
-  //sortfreq = 1000;
+  sortfreq = 1000;
   userbinsize = 0.0;
   maxbin = maxnext = 0;
   binhead = NULL;

src/compute_reduce.cpp

@@ -275,8 +275,8 @@ ComputeReduce::ComputeReduce(LAMMPS *lmp, int narg, char **arg) :
     scalar_flag = 1;
     if (mode == SUM) extscalar = 1;
     else extscalar = 0;
-    vector = NULL;
-    onevec = NULL;
+    vector = onevec = NULL;
+    indices = owner = NULL;
   } else {
     vector_flag = 1;
     size_vector = nvalues;

src/dump_custom.cpp

@@ -67,8 +67,8 @@ DumpCustom::DumpCustom(LAMMPS *lmp, int narg, char **arg) :
 
   // computes, fixes, variables which the dump accesses
 
-  field2index = new int[nfield];
-  argindex = new int[nfield];
+  field2index = (int *) memory->smalloc(nfield*sizeof(int),"dump:field2index");
+  argindex = (int *) memory->smalloc(nfield*sizeof(int),"dump:argindex");
 
   ncompute = 0;
   id_compute = NULL;
@@ -124,8 +124,8 @@ DumpCustom::~DumpCustom()
 {
   delete [] pack_choice;
   delete [] vtype;
-  delete [] field2index;
-  delete [] argindex;
+  memory->sfree(field2index);
+  memory->sfree(argindex);
 
   memory->sfree(thresh_array);
   memory->sfree(thresh_op);

src/region.h

@@ -28,7 +28,6 @@ class Region : protected Pointers {
   double extent_ylo,extent_yhi;
   double extent_zlo,extent_zhi;
   int bboxflag;                     // 1 if bounding box is computable
-  int dynamic;                      // 1 if region changes over time
 
   // contact = particle near region surface
 
@@ -61,6 +60,8 @@ class Region : protected Pointers {
   double ax,ay,az;
   double point[3],axis[3],runit[3];
 
+  int dynamic;                      // 1 if region changes over time
+
   void rotate(double &, double &, double &, double);
 };
 

src/update.cpp

@@ -242,7 +242,7 @@ void Update::reset_timestep(int narg, char **arg)
       error->all("Cannot reset timestep with a time-dependent fix defined");
 
   for (int i = 0; i < domain->nregion; i++)
-    if (domain->regions[i]->dynamic)
+    if (domain->regions[i]->dynamic_check())
       error->all("Cannot reset timestep with a dynamic region defined");
 
   eflag_global = vflag_global = -1;