enable more correct natoms computation when atoms are lost

src/fix_group.cpp

@@ -84,7 +84,7 @@ idregion(NULL), idvar(NULL), idprop(NULL)
       idprop = new char[n];
       strcpy(idprop,arg[iarg+1]);
       iarg += 2;
-        } else if (strcmp(arg[iarg],"every") == 0) {
+    } else if (strcmp(arg[iarg],"every") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal group command");
       nevery = force->inumeric(FLERR,arg[iarg+1]);
       if (nevery <= 0) error->all(FLERR,"Illegal group command");

src/group.cpp

@@ -754,6 +754,18 @@ void Group::read_restart(FILE *fp)
 // computations on a group of atoms
 // ----------------------------------------------------------------------
 
+/* ----------------------------------------------------------------------
+   count atoms in group all
+------------------------------------------------------------------------- */
+
+bigint Group::count_all()
+{
+  bigint nme = atom->nlocal;
+  bigint nall;
+  MPI_Allreduce(&nme,&nall,1,MPI_LMP_BIGINT,MPI_SUM,world);
+  return nall;
+}
+
 /* ----------------------------------------------------------------------
    count atoms in group
 ------------------------------------------------------------------------- */

src/group.h

@@ -37,6 +37,7 @@ class Group : protected Pointers {
   void write_restart(FILE *);
   void read_restart(FILE *);
 
+  bigint count_all();                      // count atoms in group all
   bigint count(int);                       // count atoms in group
   bigint count(int,int);                   // count atoms in group & region
   double mass(int);                        // total mass of atoms in group

src/thermo.cpp

@@ -1698,7 +1698,7 @@ void Thermo::compute_timeremain()
 
 void Thermo::compute_atoms()
 {
-  bivalue = atom->natoms;
+  bivalue = group->count_all();
 }
 
 /* ---------------------------------------------------------------------- */