From 31e51f9834b0abd1e086e90514d831fbb9e226e2 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 14 Apr 2010 15:02:39 +0000
Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3993
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/compute_centro_atom.cpp |  4 ++++
 src/dump_xyz.cpp            | 17 ++++++++++-------
 2 files changed, 14 insertions(+), 7 deletions(-)

diff --git a/src/compute_centro_atom.cpp b/src/compute_centro_atom.cpp
index 5afdd4a0f9..de559b3e63 100644
--- a/src/compute_centro_atom.cpp
+++ b/src/compute_centro_atom.cpp
@@ -11,6 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+/* ----------------------------------------------------------------------
+   Contributing author: Michel Perez (U Lyon) for non-fcc lattices
+------------------------------------------------------------------------- */
+
 #include "string.h"
 #include "stdlib.h"
 #include "compute_centro_atom.h"
diff --git a/src/dump_xyz.cpp b/src/dump_xyz.cpp
index c91061a008..9219451fb3 100644
--- a/src/dump_xyz.cpp
+++ b/src/dump_xyz.cpp
@@ -95,16 +95,19 @@ double DumpXYZ::memory_usage()
 
 void DumpXYZ::write_header(int n)
 {
+  // check bounds of atom IDs if group is all
   // all procs realloc types & coords if necessary
 
-  if (igroup == 0 && n != natoms) {
-    memory->sfree(types);
-    memory->sfree(coords);
+  if (igroup == 0) {
     if (atom->tag_consecutive() == 0)
-      error->all("Atom IDs must be consecutive for dump xyz");
-    natoms = n;
-    types = (int *) memory->smalloc(natoms*sizeof(int),"dump:types");
-    coords = (float *) memory->smalloc(3*natoms*sizeof(float),"dump:coords");
+      error->all("Atom IDs must be consecutive for dump xyz all");
+    if (n != natoms) {
+      memory->sfree(types);
+      memory->sfree(coords);
+      natoms = n;
+      types = (int *) memory->smalloc(natoms*sizeof(int),"dump:types");
+      coords = (float *) memory->smalloc(3*natoms*sizeof(float),"dump:coords");
+    }
   }
 
   // only proc 0 writes header