From f248ae9071a37bdfcafe1aabf3753fe46f6d531e Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Thu, 30 Sep 2010 22:28:32 +0000
Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4916
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/REPLICA/neb.cpp | 36 ++++++++++++++----------------------
 src/REPLICA/prd.cpp |  2 +-
 2 files changed, 15 insertions(+), 23 deletions(-)

diff --git a/src/REPLICA/neb.cpp b/src/REPLICA/neb.cpp
index 49e8c2b0e7..fa9e4dd0f9 100644
--- a/src/REPLICA/neb.cpp
+++ b/src/REPLICA/neb.cpp
@@ -90,9 +90,9 @@ void NEB::command(int narg, char **arg)
 
   // error checks
 
-  if (nreplica == 1) error->all("Cannot use NEB without multiple replicas");
+  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");
+    error->all("Cannot use NEB with multi-processor replicas");
   if (atom->sortfreq > 0)
     error->all("Cannot use NEB with atom_modify sort enabled");
   if (atom->map_style == 0) 
@@ -112,6 +112,7 @@ void NEB::command(int narg, char **arg)
   update->whichflag = 2;
   update->etol = 0.0;
   update->ftol = ftol;
+  update->multireplica = 1;
 
   lmp->init();
 
@@ -142,24 +143,19 @@ void NEB::command(int narg, char **arg)
   }
   print_status();
   
-  // perform regular NEB for n1steps or until all replicas converged
+  // perform regular NEB for n1steps or until replicas converge
   // retrieve PE values from fix NEB and print every nevery iterations
-  // break induced by MPI_Allreduce() and MPI_Bcast()
-  //   only if all replicas have stop_condition > 0
+  // break induced if converged
+  // damped dynamic min styles insure all replicas converge together
 
   int flag,flagall;
 
   timer->barrier_start(TIME_LOOP);
   
   while (update->minimize->niter < n1steps) {
-    update->minimize->run(nevery,1);
+    update->minimize->run(nevery);
     print_status();
-    if (me == 0) {
-      flag = update->minimize->stop_condition;
-      MPI_Allreduce(&flag,&flagall,1,MPI_INT,MPI_MIN,roots);
-    }
-    MPI_Bcast(&flagall,1,MPI_INT,0,world);
-    if (flagall) break;
+    if (update->minimize->stop_condition) break;
   }
 	
   timer->barrier_stop(TIME_LOOP);
@@ -202,22 +198,17 @@ void NEB::command(int narg, char **arg)
   }
   print_status();
   
-  // perform climbing NEB for n2steps or until all replicas converged
+  // perform climbing NEB for n2steps or until replicas converge
   // retrieve PE values from fix NEB and print every nevery iterations
-  // break induced by MPI_Allreduce() and MPI_Bcast()
-  //   only if all replicas have stop_condition > 0
+  // break induced if converged
+  // damped dynamic min styles insure all replicas converge together
   
   timer->barrier_start(TIME_LOOP);
   
   while (update->minimize->niter < n2steps) {
-    update->minimize->run(nevery,1);
+    update->minimize->run(nevery);
     print_status();
-    if (me == 0) {
-      flag = update->minimize->stop_condition;
-      MPI_Allreduce(&flag,&flagall,1,MPI_INT,MPI_MIN,roots);
-    }
-    MPI_Bcast(&flagall,1,MPI_INT,0,world);
-    if (flagall) break;
+    if (update->minimize->stop_condition) break;
   }
 	
   timer->barrier_stop(TIME_LOOP);
@@ -227,6 +218,7 @@ void NEB::command(int narg, char **arg)
   finish.end(1);
 
   update->whichflag = 0;
+  update->multireplica = 0;
   update->firststep = update->laststep = 0;
   update->beginstep = update->endstep = 0;
 }
diff --git a/src/REPLICA/prd.cpp b/src/REPLICA/prd.cpp
index d9e19571fb..96539381cc 100644
--- a/src/REPLICA/prd.cpp
+++ b/src/REPLICA/prd.cpp
@@ -509,7 +509,7 @@ void PRD::quench()
   int ncalls = neighbor->ncalls;
 
   timer->barrier_start(TIME_LOOP);
-  update->minimize->run(maxiter,0);
+  update->minimize->run(maxiter);
   timer->barrier_stop(TIME_LOOP);
   time_quench += timer->array[TIME_LOOP];