git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1277 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/fix_nve_limit.cpp

@@ -31,6 +31,10 @@ FixNVELimit::FixNVELimit(LAMMPS *lmp, int narg, char **arg) :
 {
   if (narg != 4) error->all("Illegal fix nve/limit command");
 
+  scalar_flag = 1;
+  scalar_vector_freq = 1;
+  extscalar = 1;
+
   xlimit = atof(arg[3]);
 }
 
@@ -53,6 +57,7 @@ void FixNVELimit::init()
   dtv = update->dt;
   dtf = 0.5 * update->dt * force->ftm2v;
   vlimitsq = (xlimit/dtv) * (xlimit/dtv);
+  ncount = 0;
 
   if (strcmp(update->integrate_style,"respa") == 0)
     step_respa = ((Respa *) update->integrate)->step;
@@ -85,6 +90,7 @@ void FixNVELimit::initial_integrate()
 
 	vsq = v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2];
 	if (vsq > vlimitsq) {
+	  ncount++;
 	  scale = sqrt(vlimitsq/vsq);
 	  v[i][0] *= scale;
 	  v[i][1] *= scale;
@@ -107,6 +113,7 @@ void FixNVELimit::initial_integrate()
 
 	vsq = v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2];
 	if (vsq > vlimitsq) {
+	  ncount++;
 	  scale = sqrt(vlimitsq/vsq);
 	  v[i][0] *= scale;
 	  v[i][1] *= scale;
@@ -145,6 +152,7 @@ void FixNVELimit::final_integrate()
 
 	vsq = v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2];
 	if (vsq > vlimitsq) {
+	  ncount++;
 	  scale = sqrt(vlimitsq/vsq);
 	  v[i][0] *= scale;
 	  v[i][1] *= scale;
@@ -163,6 +171,7 @@ void FixNVELimit::final_integrate()
 
 	vsq = v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2];
 	if (vsq > vlimitsq) {
+	  ncount++;
 	  scale = sqrt(vlimitsq/vsq);
 	  v[i][0] *= scale;
 	  v[i][1] *= scale;
@@ -202,3 +211,15 @@ void FixNVELimit::reset_dt()
   dtf = 0.5 * update->dt * force->ftm2v;
   vlimitsq = (xlimit/dtv) * (xlimit/dtv);
 }
+
+/* ----------------------------------------------------------------------
+   energy of indenter interaction
+------------------------------------------------------------------------- */
+
+double FixNVELimit::compute_scalar()
+{
+  double one = ncount;
+  double all;
+  MPI_Allreduce(&one,&all,1,MPI_DOUBLE,MPI_SUM,world);
+  return all;
+}

src/fix_nve_limit.h

@@ -28,11 +28,12 @@ class FixNVELimit : public Fix {
   void initial_integrate_respa(int, int);
   void final_integrate_respa(int);
   void reset_dt();
+  double compute_scalar();
 
  private:
   double dtv,dtf;
   double *step_respa;
-  int mass_require;
+  int mass_require,ncount;
   double xlimit,vlimitsq;
 };
 

src/neighbor.cpp

@@ -434,7 +434,7 @@ void Neighbor::init()
     }
 
     // detect lists that are connected to other lists
-    // if-the-else sequence is important
+    // if-then-else sequence is important
     //   since don't want to re-process skip or copy lists further down
     // skip: point this list at request->otherlist, copy skip info from request
     // copy: point this list at request->otherlist