git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3114 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/min.cpp

@@ -301,10 +301,6 @@ void Min::run()
 
   timer->barrier_stop(TIME_LOOP);
 
-  // delete fix_minimize at end of run
-
-  modify->delete_fix("MINIMIZE");
-
   // reset reneighboring criteria
 
   neighbor->every = neigh_every;
@@ -318,6 +314,15 @@ void Min::run()
   fnorminf_final = fnorm_inf();
 }
 
+/* ----------------------------------------------------------------------
+   delete fix at end of run, so its atom arrays won't persist
+------------------------------------------------------------------------- */
+
+void Min::cleanup()
+{
+  modify->delete_fix("MINIMIZE");
+}
+
 /* ----------------------------------------------------------------------
    evaluate potential energy and forces
    may migrate atoms due to reneighboring

src/min.h

@@ -31,16 +31,16 @@ class Min : protected Pointers {
   void init();
   void setup();
   void run();
+  void cleanup();
+  void request(class Pair *, int, double);
+  double memory_usage() {return 0.0;}
+  void modify_params(int, char **);
 
   virtual void init_style() {}
   virtual void setup_style() = 0;
   virtual void reset_vectors() = 0;
   virtual int iterate(int) = 0;
 
-  void request(class Pair *, int, double);
-  double memory_usage() {return 0.0;}
-  void modify_params(int, char **);
-
  protected:
   int eflag,vflag;            // flags for energy/virial computation
   int virial_style;           // compute virial explicitly or implicitly

src/minimize.cpp

@@ -42,14 +42,14 @@ void Minimize::command(int narg, char **arg)
   if (update->etol < 0.0 || update->ftol < 0.0)
     error->all("Illegal minimize command");
 
+  update->whichflag = 2;
   update->beginstep = update->firststep = update->ntimestep;
   update->endstep = update->laststep = update->firststep + update->nsteps;
 
-  update->whichflag = 2;
-
   lmp->init();
   update->minimize->setup();
   update->minimize->run();
+  update->minimize->cleanup();
 
   Finish finish(lmp);
   finish.end(1);