From d476b251e92973ce5a651704cfd74ea3fd3bd8d6 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Thu, 20 Nov 2014 18:16:39 +0000
Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12753
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/comm.cpp        | 29 ++++-------------------------
 src/domain.cpp      | 30 ++++++++++++++++++++++++++++++
 src/domain.h        |  1 +
 src/fix_balance.cpp |  6 +++++-
 4 files changed, 40 insertions(+), 26 deletions(-)

diff --git a/src/comm.cpp b/src/comm.cpp
index 07bc10762b..9fb604ae42 100644
--- a/src/comm.cpp
+++ b/src/comm.cpp
@@ -162,33 +162,12 @@ void Comm::init()
   triclinic = domain->triclinic;
   map_style = atom->map_style;
 
-  // warn if any proc's sub-box is smaller than neigh skin
-  // since may lead to lost atoms in exchange()
+  // check warn if any proc's subbox is smaller than neigh skin
+  //   since may lead to lost atoms in exchange()
   // really should check every exchange() in case box size is shrinking
-  // but seems overkill to do that
+  //   but seems overkill to do that (fix balance does perform this check)
 
-  int flag = 0;
-  if (!triclinic) {
-    if (domain->subhi[0] - domain->sublo[0] < neighbor->skin) flag = 1;
-    if (domain->subhi[1] - domain->sublo[1] < neighbor->skin) flag = 1;
-    if (domain->dimension == 3)
-      if (domain->subhi[2] - domain->sublo[2] < neighbor->skin) flag = 1;
-  } else {
-    double delta = domain->subhi_lamda[0] - domain->sublo_lamda[0];
-    if (delta*domain->prd[0] < neighbor->skin) flag = 1;
-    delta = domain->subhi_lamda[1] - domain->sublo_lamda[1];
-    if (delta*domain->prd[1] < neighbor->skin) flag = 1;
-    if (domain->dimension == 3) {
-      delta = domain->subhi_lamda[2] - domain->sublo_lamda[2];
-      if (delta*domain->prd[2] < neighbor->skin) flag = 1;
-    }
-  }
-
-  int flagall;
-  MPI_Allreduce(&flag,&flagall,1,MPI_INT,MPI_SUM,world);
-  if (flagall && me == 0) 
-    error->warning(FLERR,"Proc sub-domain size < neighbor skin - "
-                   "could lead to lost atoms");
+  domain->subbox_too_small_check(neighbor->skin);
 
   // comm_only = 1 if only x,f are exchanged in forward/reverse comm
   // comm_x_only = 0 if ghost_velocity since velocities are added
diff --git a/src/domain.cpp b/src/domain.cpp
index 0afd37da78..378a25264f 100644
--- a/src/domain.cpp
+++ b/src/domain.cpp
@@ -800,6 +800,36 @@ void Domain::box_too_small_check()
                    "Bond/angle/dihedral extent > half of periodic box length");
 }
 
+/* ----------------------------------------------------------------------
+  check warn if any proc's subbox is smaller than thresh
+    since may lead to lost atoms in comm->exchange()
+  current callers set thresh = neighbor skin
+------------------------------------------------------------------------- */
+
+void Domain::subbox_too_small_check(double thresh)
+{
+  int flag = 0;
+  if (!triclinic) {
+    if (subhi[0]-sublo[0] < thresh || subhi[1]-sublo[1] < thresh) flag = 1;
+    if (dimension == 3 && subhi[2]-sublo[2] < thresh) flag = 1;
+  } else {
+    double delta = subhi_lamda[0] - sublo_lamda[0];
+    if (delta*prd[0] < thresh) flag = 1;
+    delta = subhi_lamda[1] - sublo_lamda[1];
+    if (delta*prd[1] < thresh) flag = 1;
+    if (dimension == 3) {
+      delta = subhi_lamda[2] - sublo_lamda[2];
+      if (delta*prd[2] < thresh) flag = 1;
+    }
+  }
+
+  int flagall;
+  MPI_Allreduce(&flag,&flagall,1,MPI_INT,MPI_SUM,world);
+  if (flagall && comm->me == 0) 
+    error->warning(FLERR,"Proc sub-domain size < neighbor skin, "
+                   "could lead to lost atoms");
+}
+
 /* ----------------------------------------------------------------------
    minimum image convention
    use 1/2 of box size as test
diff --git a/src/domain.h b/src/domain.h
index 9bb50f551a..c5f74f6b28 100644
--- a/src/domain.h
+++ b/src/domain.h
@@ -101,6 +101,7 @@ class Domain : protected Pointers {
   virtual void pbc();
   void image_check();
   void box_too_small_check();
+  void subbox_too_small_check(double);
   void minimum_image(double &, double &, double &);
   void minimum_image(double *);
   int closest_image(int, int);
diff --git a/src/fix_balance.cpp b/src/fix_balance.cpp
index 3495523c7e..f4dc2e76cb 100644
--- a/src/fix_balance.cpp
+++ b/src/fix_balance.cpp
@@ -16,9 +16,10 @@
 #include "fix_balance.h"
 #include "balance.h"
 #include "update.h"
-#include "domain.h"
 #include "atom.h"
 #include "comm.h"
+#include "domain.h"
+#include "neighbor.h"
 #include "irregular.h"
 #include "force.h"
 #include "kspace.h"
@@ -263,9 +264,12 @@ void FixBalance::rebalance()
   if (outflag) balance->dumpout(update->ntimestep,fp);
 
   // reset proc sub-domains
+  // check and warn if any proc's subbox is smaller than neigh skin
+  //   since may lead to lost atoms in exchange()
 
   if (domain->triclinic) domain->set_lamda_box();
   domain->set_local_box();
+  domain->subbox_too_small_check(neighbor->skin);
 
   // move atoms to new processors via irregular()
   // only needed if migrate_check() says an atom moves to far