git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1723 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/MOLECULE/dump_bond.cpp

@@ -59,12 +59,14 @@ void DumpBond::init()
 
 void DumpBond::write_header(int ndump)
 {
+  if (me == 0) {
     fprintf(fp,"ITEM: TIMESTEP\n");
     fprintf(fp,"%d\n",update->ntimestep);
     fprintf(fp,"ITEM: NUMBER OF BONDS\n");
     fprintf(fp,"%d\n",ndump);
     fprintf(fp,"ITEM: BONDS\n");
   }
+}
 
 /* ---------------------------------------------------------------------- */
 

src/XTC/dump_xtc.cpp

@@ -151,7 +151,7 @@ void DumpXTC::openfile()
 
 void DumpXTC::write_header(int n)
 {
-  // realloc coords if necessary
+  // all procs realloc types & coords if necessary
 
   if (n != natoms) {
     memory->sfree(coords);
@@ -161,6 +161,10 @@ void DumpXTC::write_header(int n)
     coords = (float *) memory->smalloc(3*natoms*sizeof(float),"dump:coords");
   }
 
+  // only proc 0 writes header
+
+  if (me != 0) return;
+
   int tmp = XTC_MAGIC;
   xdr_int(&xd,&tmp);
   xdr_int(&xd,&n);

src/atom.cpp

@@ -602,7 +602,7 @@ void Atom::tag_extend()
 
 /* ----------------------------------------------------------------------
    check if atom tags are consecutive from 1 to Natoms
-   return 0 if any tag <= 0 or maxtag > Natoms
+   return 0 if any tag <= 0 or maxtag != Natoms
    return 1 if OK (doesn't actually check if all tag values are used)
 ------------------------------------------------------------------------- */
 
@@ -620,7 +620,7 @@ int Atom::tag_consecutive()
   }
   MPI_Allreduce(check,check_all,2,MPI_INT,MPI_MAX,world);
 
-  if (check_all[0] || check_all[1] > natoms) return 0;
+  if (check_all[0] || check_all[1] != static_cast<int> (natoms)) return 0;
   return 1;
 }
 

src/dump.cpp

@@ -153,7 +153,7 @@ void Dump::write()
   // write timestep header
 
   if (multiproc) write_header(nme);
-  else if (me == 0) write_header(ntotal);
+  else write_header(ntotal);
 
   // grow communication buffer if necessary
 

src/dump_atom.cpp

@@ -110,7 +110,7 @@ int DumpAtom::modify_param(int narg, char **arg)
 
 void DumpAtom::write_header(int ndump)
 {
-  (this->*header_choice)(ndump);
+  if (me == 0) (this->*header_choice)(ndump);
 }
 
 /* ---------------------------------------------------------------------- */

src/dump_custom.cpp

@@ -206,7 +206,7 @@ void DumpCustom::init()
 
 void DumpCustom::write_header(int ndump)
 {
-  (this->*header_choice)(ndump);
+  if (me == 0) (this->*header_choice)(ndump);
 }
 
 /* ---------------------------------------------------------------------- */

src/dump_dcd.cpp

@@ -179,12 +179,14 @@ void DumpDCD::write_header(int n)
     dim[4] = (h[0]*h[5]) / alen/blen;
   }
   
+  if (me == 0) {
     uint32_t out_integer = 48;
     fwrite_int32(fp,out_integer);
     fwrite(dim,out_integer,1,fp); 
     fwrite_int32(fp,out_integer);
     if (flush_flag) fflush(fp);
   }
+}
 
 /* ---------------------------------------------------------------------- */
 

src/dump_xyz.cpp

@@ -94,7 +94,7 @@ double DumpXYZ::memory_usage()
 
 void DumpXYZ::write_header(int n)
 {
-  // realloc types & coords if necessary
+  // all procs realloc types & coords if necessary
 
   if (igroup == 0 && n != natoms) {
     memory->sfree(types);
@@ -106,9 +106,13 @@ void DumpXYZ::write_header(int n)
     coords = (float *) memory->smalloc(3*natoms*sizeof(float),"dump:coords");
   }
 
+  // only proc 0 writes header
+
+  if (me == 0) {
     fprintf(fp,"%d\n",n);
     fprintf(fp,"Atoms\n");
   }
+}
 
 /* ---------------------------------------------------------------------- */