From 85aa73903ca86e90d59b6fc8f61ac63ac95b1cd3 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 28 Jun 2011 16:07:57 +0000
Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6476
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/finish.cpp | 25 ++++++++++++-------------
 src/thermo.cpp |  7 ++++++-
 2 files changed, 18 insertions(+), 14 deletions(-)

diff --git a/src/finish.cpp b/src/finish.cpp
index 25e4653479..9fe68ec2d0 100644
--- a/src/finish.cpp
+++ b/src/finish.cpp
@@ -46,7 +46,6 @@ void Finish::end(int flag)
   int loopflag,minflag,prdflag,tadflag,timeflag,fftflag,histoflag,neighflag;
   double time,tmp,ave,max,min;
   double time_loop,time_other;
-  bigint natoms;
 
   int me,nprocs;
   MPI_Comm_rank(world,&me);
@@ -83,20 +82,16 @@ void Finish::end(int flag)
     time_loop = tmp/nprocs;
 
     // overall loop time
-    // use actual natoms, in case atoms were lost
-
-    bigint nblocal = atom->nlocal;
-    MPI_Allreduce(&nblocal,&natoms,1,MPI_LMP_BIGINT,MPI_SUM,world);
     
     if (me == 0) {
       if (screen) fprintf(screen,
 			  "Loop time of %g on %d procs for %d steps with " 
 			  BIGINT_FORMAT " atoms\n",
-			  time_loop,nprocs,update->nsteps,natoms);
+			  time_loop,nprocs,update->nsteps,atom->natoms);
       if (logfile) fprintf(logfile,
 			   "Loop time of %g on %d procs for %d steps with " 
 			   BIGINT_FORMAT " atoms\n",
-			   time_loop,nprocs,update->nsteps,natoms);
+			   time_loop,nprocs,update->nsteps,atom->natoms);
   }
 
     if (time_loop == 0.0) time_loop = 1.0;
@@ -585,9 +580,11 @@ void Finish::end(int flag)
 	  fprintf(screen,
 		  "Total # of neighbors = %d\n",static_cast<int> (nall));
 	else fprintf(screen,"Total # of neighbors = %g\n",nall);
-	if (natoms > 0) fprintf(screen,"Ave neighs/atom = %g\n",nall/natoms);
-	if (atom->molecular && natoms > 0) 
-	  fprintf(screen,"Ave special neighs/atom = %g\n",nspec_all/natoms);
+	if (atom->natoms > 0) 
+	  fprintf(screen,"Ave neighs/atom = %g\n",nall/atom->natoms);
+	if (atom->molecular && atom->natoms > 0) 
+	  fprintf(screen,"Ave special neighs/atom = %g\n",
+		  nspec_all/atom->natoms);
 	fprintf(screen,"Neighbor list builds = %d\n",neighbor->ncalls);
 	fprintf(screen,"Dangerous builds = %d\n",neighbor->ndanger);
       }
@@ -596,9 +593,11 @@ void Finish::end(int flag)
 	  fprintf(logfile,
 		  "Total # of neighbors = %d\n",static_cast<int> (nall));
 	else fprintf(logfile,"Total # of neighbors = %g\n",nall);
-	if (natoms > 0) fprintf(logfile,"Ave neighs/atom = %g\n",nall/natoms);
-	if (atom->molecular && natoms > 0) 
-	  fprintf(logfile,"Ave special neighs/atom = %g\n",nspec_all/natoms);
+	if (atom->natoms > 0) 
+	  fprintf(logfile,"Ave neighs/atom = %g\n",nall/atom->natoms);
+	if (atom->molecular && atom->natoms > 0) 
+	  fprintf(logfile,"Ave special neighs/atom = %g\n",
+		  nspec_all/atom->natoms);
 	fprintf(logfile,"Neighbor list builds = %d\n",neighbor->ncalls);
 	fprintf(logfile,"Dangerous builds = %d\n",neighbor->ndanger);
       }
diff --git a/src/thermo.cpp b/src/thermo.cpp
index e4892c19d8..700ada3b85 100644
--- a/src/thermo.cpp
+++ b/src/thermo.cpp
@@ -372,7 +372,10 @@ bigint Thermo::lost_check()
   // if not checking or already warned, just return
 
   if (lostflag == IGNORE) return ntotal;
-  if (lostflag == WARN && lostbefore == 1) return ntotal;
+  if (lostflag == WARN && lostbefore == 1) {
+    atom->natoms = ntotal;
+    return ntotal;
+  }
 
   // error message
 
@@ -391,6 +394,8 @@ bigint Thermo::lost_check()
 	  "Lost atoms: original " BIGINT_FORMAT " current " BIGINT_FORMAT,
 	  atom->natoms,ntotal);
   if (me == 0) error->warning(str,0);
+
+  atom->natoms = ntotal;
   lostbefore = 1;
   return ntotal;
 }