From 6b09f6d49032364b5cc0f4607a7a6c97d5955e0a Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Wed, 27 Mar 2019 15:51:10 -0600
Subject: [PATCH] bug fix for tiled communication at cutoffs near box size

---
 src/balance.cpp     | 16 ++++++++--------
 src/comm_tiled.cpp  |  2 +-
 src/fix_balance.cpp |  9 +++++----
 3 files changed, 14 insertions(+), 13 deletions(-)

diff --git a/src/balance.cpp b/src/balance.cpp
index 2a953caf47..61ac895467 100644
--- a/src/balance.cpp
+++ b/src/balance.cpp
@@ -1255,14 +1255,14 @@ void Balance::dumpout(bigint tstep)
       int m = 0;
       for (int i = 0; i < nprocs; i++) {
         domain->lamda_box_corners(&boxall[i][0],&boxall[i][3]);
-        fprintf(fp,"%d %d %g %g %g\n",m+1,1,bc[0][0],bc[0][1],bc[0][1]);
-        fprintf(fp,"%d %d %g %g %g\n",m+2,1,bc[1][0],bc[1][1],bc[1][1]);
-        fprintf(fp,"%d %d %g %g %g\n",m+3,1,bc[2][0],bc[2][1],bc[2][1]);
-        fprintf(fp,"%d %d %g %g %g\n",m+4,1,bc[3][0],bc[3][1],bc[3][1]);
-        fprintf(fp,"%d %d %g %g %g\n",m+5,1,bc[4][0],bc[4][1],bc[4][1]);
-        fprintf(fp,"%d %d %g %g %g\n",m+6,1,bc[5][0],bc[5][1],bc[5][1]);
-        fprintf(fp,"%d %d %g %g %g\n",m+7,1,bc[6][0],bc[6][1],bc[6][1]);
-        fprintf(fp,"%d %d %g %g %g\n",m+8,1,bc[7][0],bc[7][1],bc[7][1]);
+        fprintf(fp,"%d %d %g %g %g\n",m+1,1,bc[0][0],bc[0][1],bc[0][2]);
+        fprintf(fp,"%d %d %g %g %g\n",m+2,1,bc[1][0],bc[1][1],bc[1][2]);
+        fprintf(fp,"%d %d %g %g %g\n",m+3,1,bc[2][0],bc[2][1],bc[2][2]);
+        fprintf(fp,"%d %d %g %g %g\n",m+4,1,bc[3][0],bc[3][1],bc[3][2]);
+        fprintf(fp,"%d %d %g %g %g\n",m+5,1,bc[4][0],bc[4][1],bc[4][2]);
+        fprintf(fp,"%d %d %g %g %g\n",m+6,1,bc[5][0],bc[5][1],bc[5][2]);
+        fprintf(fp,"%d %d %g %g %g\n",m+7,1,bc[6][0],bc[6][1],bc[6][2]);
+        fprintf(fp,"%d %d %g %g %g\n",m+8,1,bc[7][0],bc[7][1],bc[7][2]);
         m += 8;
       }
     }
diff --git a/src/comm_tiled.cpp b/src/comm_tiled.cpp
index d7d2e4725d..d1d625445a 100644
--- a/src/comm_tiled.cpp
+++ b/src/comm_tiled.cpp
@@ -512,7 +512,7 @@ void CommTiled::forward_comm(int /*dummy*/)
                     MPI_DOUBLE,recvproc[iswap][i],0,world,&requests[i]);
       }
       if (sendother[iswap]) {
-        for (i = 0; i < nsendproc[iswap]; i++) {
+        for (i = 0; i < nsend; i++) {
           n = avec->pack_comm(sendnum[iswap][i],sendlist[iswap][i],
                               buf_send,pbc_flag[iswap][i],pbc[iswap][i]);
           MPI_Send(buf_send,n,MPI_DOUBLE,sendproc[iswap][i],0,world);
diff --git a/src/fix_balance.cpp b/src/fix_balance.cpp
index 8995a57afe..ddaf42b49d 100644
--- a/src/fix_balance.cpp
+++ b/src/fix_balance.cpp
@@ -274,10 +274,6 @@ void FixBalance::rebalance()
     comm->layout = Comm::LAYOUT_TILED;
   }
 
-  // output of new decomposition
-
-  if (balance->outflag) balance->dumpout(update->ntimestep);
-
   // reset proc sub-domains
   // check and warn if any proc's subbox is smaller than neigh skin
   //   since may lead to lost atoms in comm->exchange()
@@ -286,12 +282,17 @@ void FixBalance::rebalance()
   domain->set_local_box();
   domain->subbox_too_small_check(neighbor->skin);
 
+  // output of new decomposition
+
+  if (balance->outflag) balance->dumpout(update->ntimestep);
+
   // move atoms to new processors via irregular()
   // for non-RCB only needed if migrate_check() says an atom moves too far
   // else allow caller's comm->exchange() to do it
   // set disable = 0, so weights migrate with atoms
   //   important to delay disable = 1 until after pre_neighbor imbfinal calc
   //   b/c atoms may migrate again in comm->exchange()
+  // NOTE: for reproducible debug runs, set 1st arg of migrate_atoms() to 1
 
   if (domain->triclinic) domain->x2lamda(atom->nlocal);
   if (wtflag) balance->fixstore->disable = 0;