From cfe0d02a30f115a6d61aaf4f2575de34c20494bb Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 8 Apr 2008 13:58:15 +0000
Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1723
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/MOLECULE/dump_bond.cpp | 12 +++++++-----
 src/XTC/dump_xtc.cpp       |  6 +++++-
 src/atom.cpp               |  4 ++--
 src/dump.cpp               |  2 +-
 src/dump_atom.cpp          |  2 +-
 src/dump_custom.cpp        |  2 +-
 src/dump_dcd.cpp           | 12 +++++++-----
 src/dump_xyz.cpp           | 10 +++++++---
 8 files changed, 31 insertions(+), 19 deletions(-)

diff --git a/src/MOLECULE/dump_bond.cpp b/src/MOLECULE/dump_bond.cpp
index f0415ca80f..ef3e55bfac 100644
--- a/src/MOLECULE/dump_bond.cpp
+++ b/src/MOLECULE/dump_bond.cpp
@@ -59,11 +59,13 @@ void DumpBond::init()
 
 void DumpBond::write_header(int ndump)
 {
-  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");
+  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");
+  }
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/XTC/dump_xtc.cpp b/src/XTC/dump_xtc.cpp
index eac87fae85..54e987fd53 100644
--- a/src/XTC/dump_xtc.cpp
+++ b/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);
diff --git a/src/atom.cpp b/src/atom.cpp
index 5475ec7cdc..7f8b7b274d 100644
--- a/src/atom.cpp
+++ b/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;
 }
 
diff --git a/src/dump.cpp b/src/dump.cpp
index 8ac2724ef5..1114624552 100644
--- a/src/dump.cpp
+++ b/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
 
diff --git a/src/dump_atom.cpp b/src/dump_atom.cpp
index 50aea9be29..a293bd0f59 100644
--- a/src/dump_atom.cpp
+++ b/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);
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/dump_custom.cpp b/src/dump_custom.cpp
index 8f6d46dc28..fb9d7c14a5 100644
--- a/src/dump_custom.cpp
+++ b/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);
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/dump_dcd.cpp b/src/dump_dcd.cpp
index 46570b415a..cdd2a82c31 100644
--- a/src/dump_dcd.cpp
+++ b/src/dump_dcd.cpp
@@ -179,11 +179,13 @@ void DumpDCD::write_header(int n)
     dim[4] = (h[0]*h[5]) / alen/blen;
   }
   
-  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);
+  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);
+  }
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/dump_xyz.cpp b/src/dump_xyz.cpp
index 13f6d7767e..0656843f5c 100644
--- a/src/dump_xyz.cpp
+++ b/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);
@@ -106,8 +106,12 @@ void DumpXYZ::write_header(int n)
     coords = (float *) memory->smalloc(3*natoms*sizeof(float),"dump:coords");
   }
 
-  fprintf(fp,"%d\n",n);
-  fprintf(fp,"Atoms\n");
+  // only proc 0 writes header
+
+  if (me == 0) {
+    fprintf(fp,"%d\n",n);
+    fprintf(fp,"Atoms\n");
+  }
 }
 
 /* ---------------------------------------------------------------------- */