remove some debugging code

src/REPLICA/fix_hyper_local.cpp

@@ -308,10 +308,10 @@ void FixHyperLocal::init()
   neighbor->requests[irequest]->cutoff = dcut;
   neighbor->requests[irequest]->occasional = 1;
 
-  // DEBUG timing output
+  // extra timing output
 
-  timefirst = timesecond = timethird = timefourth = timefifth =
+  //timefirst = timesecond = timethird = timefourth = timefifth =
-    timesixth = timeseventh = timetotal = 0.0;
+  //  timesixth = timeseventh = timetotal = 0.0;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -530,18 +530,20 @@ void FixHyperLocal::pre_reverse(int /* eflag */, int /* vflag */)
         continue;
       }
 
-      // DEBUG - only good for 2 dims x,y
-
       if (j >= nlocal) {
         if (x[j][0] < sublo[0]) rmaxbig = MAX(rmaxbig,sublo[0]-x[j][0]);
         if (x[j][1] < sublo[1]) rmaxbig = MAX(rmaxbig,sublo[1]-x[j][1]);
+        if (x[j][2] < sublo[2]) rmaxbig = MAX(rmaxbig,sublo[2]-x[j][2]);
         if (x[j][0] > subhi[0]) rmaxbig = MAX(rmaxbig,x[j][0]-subhi[0]);
         if (x[j][1] > subhi[1]) rmaxbig = MAX(rmaxbig,x[j][1]-subhi[1]);
+        if (x[j][2] > subhi[2]) rmaxbig = MAX(rmaxbig,x[j][2]-subhi[2]);
         if (maxstrain[j] < qfactor) {
           if (x[j][0] < sublo[0]) rmax = MAX(rmax,sublo[0]-x[j][0]);
           if (x[j][1] < sublo[1]) rmax = MAX(rmax,sublo[1]-x[j][1]);
+          if (x[j][2] < sublo[2]) rmax = MAX(rmax,sublo[2]-x[j][2]);
           if (x[j][0] > subhi[0]) rmax = MAX(rmax,x[j][0]-subhi[0]);
           if (x[j][1] > subhi[1]) rmax = MAX(rmax,x[j][1]-subhi[1]);
+          if (x[j][2] > subhi[2]) rmax = MAX(rmax,x[j][2]-subhi[2]);
         }
       }
     }

src/REPLICA/fix_hyper_local.h

@@ -96,8 +96,10 @@ class FixHyperLocal : public FixHyper {
   double rmaxever,rmaxeverbig;
   int ghost_toofar;
 
-  double timefirst,timesecond,timethird,timefourth;
+  // extra timers
-  double timefifth,timesixth,timeseventh,timetotal;
+
+  //double timefirst,timesecond,timethird,timefourth;
+  //double timefifth,timesixth,timeseventh,timetotal;
 
   // data structs for per-atom and per-bond info
   // all of these are for current owned and ghost atoms
@@ -148,15 +150,6 @@ class FixHyperLocal : public FixHyper {
   int histo_flag,histo_every,histo_count,histo_print,histo_steps;
   double histo_delta,invhisto_delta,histo_lo;
   bigint *histo,*allhisto;
-
-  // DEBUG: MPI data struct for finding min/max bias coeffs via Allreduce
-
-  struct Two {
-    double value;
-    int proc;
-  };
-  Two pairme,pairall;
-
 };
 
 }

src/REPLICA/hyper.cpp

@@ -469,9 +469,6 @@ void Hyper::quench(int flag)
   //modify->addstep_compute_all(update->ntimestep);
   //update->minimize->setup_minimal(1);
 
-  // NOTE: what doing with ncalls?
-  // int ncalls = neighbor->ncalls;
-
   timer->barrier_start();
   update->minimize->run(maxiter);
   timer->barrier_stop();