git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5659 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/neighbor.h

@@ -28,6 +28,7 @@ class Neighbor : protected Pointers {
   int pgsize;                      // size of neighbor page
   int oneatom;                     // max # of neighbors for one atom
   int includegroup;                // only build pairwise lists for this group
+  int build_once;                  // 1 if only build lists once per run
 
   double skin;                     // skin distance
   double cutneighmin;              // min neighbor cutoff for all type pairs
@@ -79,7 +80,6 @@ class Neighbor : protected Pointers {
   int maxbond,maxangle,maxdihedral,maximproper;   // size of bond lists
   int maxwt;                       // max weighting factor applied + 1
 
-  int build_once;                  // 1 if only build lists once per run
   int must_check;                  // 1 if must check other classes to reneigh
   int restart_check;               // 1 if restart enabled, 0 if no
   int fix_check;                   // # of fixes that induce reneigh

src/write_restart.cpp

@@ -26,6 +26,7 @@
 #include "dihedral.h"
 #include "improper.h"
 #include "update.h"
+#include "neighbor.h"
 #include "domain.h"
 #include "modify.h"
 #include "universe.h"
@@ -119,6 +120,15 @@ void WriteRestart::command(int narg, char **arg)
 
 void WriteRestart::write(char *file)
 {
+  // special case where reneighboring is not done in integrator
+  //   on timestep restart file is written (due to build_once being set)
+  // if box is changing, must be reset, else restart file will have
+  //   wrong box size and atoms will be lost when restart file is read
+  // other calls to pbc and domain and comm are not made,
+  //   b/c they only make sense if reneighboring is actually performed
+
+  if (neighbor->build_once) domain->reset_box();
+
   // natoms = sum of nlocal = value to write into restart file
   // if unequal and thermo lostflag is "error", don't write restart file