From 7ce701da422cff81e512b7283f06c37157369dd5 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 27 May 2011 23:35:15 +0000
Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6235
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/REPLICA/neb.cpp | 22 +++++++++++-----------
 1 file changed, 11 insertions(+), 11 deletions(-)

diff --git a/src/REPLICA/neb.cpp b/src/REPLICA/neb.cpp
index 91be0ea405..15d93dba59 100644
--- a/src/REPLICA/neb.cpp
+++ b/src/REPLICA/neb.cpp
@@ -42,7 +42,7 @@ using namespace LAMMPS_NS;
 NEB::NEB(LAMMPS *lmp) : Pointers(lmp) {}
 
 /* ----------------------------------------------------------------------
-   internal NEB constructor 
+   internal NEB constructor, called from TAD
 ------------------------------------------------------------------------- */
 
 NEB::NEB(LAMMPS *lmp, double etol_in, double ftol_in, int n1steps_in,
@@ -128,6 +128,16 @@ void NEB::command(int narg, char **arg)
   uworld = universe->uworld;
   MPI_Comm_rank(world,&me);
 
+  // error checks
+
+  if (nreplica == 1) error->all("Cannot use NEB with a single replica");
+  if (nreplica != universe->nprocs)
+    error->all("Can only use NEB with 1-processor replicas");
+  if (atom->sortfreq > 0)
+    error->all("Cannot use NEB with atom_modify sort enabled");
+  if (atom->map_style == 0) 
+    error->all("Cannot use NEB unless atom map exists");
+
   // read in file of final state atom coords and reset my coords
 
   readfile(infile);
@@ -150,16 +160,6 @@ void NEB::run()
   else color = 1;
   MPI_Comm_split(uworld,color,0,&roots);
 
-  // error checks
-
-  if (nreplica == 1) error->all("Cannot use NEB with a single replica");
-  if (nreplica != universe->nprocs)
-    error->all("Can only use NEB with 1-processor replicas");
-  if (atom->sortfreq > 0)
-    error->all("Cannot use NEB with atom_modify sort enabled");
-  if (atom->map_style == 0) 
-    error->all("Cannot use NEB unless atom map exists");
-
   int ineb,idamp;
   for (ineb = 0; ineb < modify->nfix; ineb++)
     if (strcmp(modify->fix[ineb]->style,"neb") == 0) break;