From 0bb2e004abdc1cf2d0ee651fea559bf2d9af1d6d Mon Sep 17 00:00:00 2001
From: julient31 <julien.tranchida1@gmail.com>
Date: Mon, 29 Apr 2019 08:08:56 -0600
Subject: [PATCH] Commit JT 042919 - corrections Axel 1

---
 src/SPIN/fix_neb_spin.cpp | 18 ++++++++++++------
 src/SPIN/neb_spin.cpp     |  2 ++
 2 files changed, 14 insertions(+), 6 deletions(-)

diff --git a/src/SPIN/fix_neb_spin.cpp b/src/SPIN/fix_neb_spin.cpp
index 2a368d5dc9..a8cb0cd2ca 100644
--- a/src/SPIN/fix_neb_spin.cpp
+++ b/src/SPIN/fix_neb_spin.cpp
@@ -708,27 +708,33 @@ void FixNEBSpin::inter_replica_comm()
   // direct comm of x -> xprev and x -> xnext
 
   if (cmode == SINGLE_PROC_DIRECT) {
-    if (ireplica > 0)
+    if (ireplica > 0) {
       MPI_Irecv(xprev[0],3*nlocal,MPI_DOUBLE,procprev,0,uworld,&request);
       MPI_Irecv(spprev[0],3*nlocal,MPI_DOUBLE,procprev,0,uworld,&request);
-    if (ireplica < nreplica-1)
+    }
+    if (ireplica < nreplica-1) {
       MPI_Send(x[0],3*nlocal,MPI_DOUBLE,procnext,0,uworld);
       MPI_Send(sp[0],3*nlocal,MPI_DOUBLE,procnext,0,uworld);
+    }
     if (ireplica > 0) MPI_Wait(&request,MPI_STATUS_IGNORE);
-    if (ireplica < nreplica-1)
+    if (ireplica < nreplica-1) {
       MPI_Irecv(xnext[0],3*nlocal,MPI_DOUBLE,procnext,0,uworld,&request);
       MPI_Irecv(spnext[0],3*nlocal,MPI_DOUBLE,procnext,0,uworld,&request);
-    if (ireplica > 0)
+    }
+    if (ireplica > 0) {
       MPI_Send(x[0],3*nlocal,MPI_DOUBLE,procprev,0,uworld);
       MPI_Send(sp[0],3*nlocal,MPI_DOUBLE,procprev,0,uworld);
+    }
     if (ireplica < nreplica-1) MPI_Wait(&request,MPI_STATUS_IGNORE);
 
-    if (ireplica < nreplica-1)
+    if (ireplica < nreplica-1) {
       MPI_Irecv(fnext[0],3*nlocal,MPI_DOUBLE,procnext,0,uworld,&request);
       MPI_Irecv(fmnext[0],3*nlocal,MPI_DOUBLE,procnext,0,uworld,&request);
-    if (ireplica > 0)
+    }
+    if (ireplica > 0) {
       MPI_Send(f[0],3*nlocal,MPI_DOUBLE,procprev,0,uworld);
       MPI_Send(fm[0],3*nlocal,MPI_DOUBLE,procprev,0,uworld);
+    }
     if (ireplica < nreplica-1) MPI_Wait(&request,MPI_STATUS_IGNORE);
 
     return;
diff --git a/src/SPIN/neb_spin.cpp b/src/SPIN/neb_spin.cpp
index 366af20e3f..126cfb09e3 100644
--- a/src/SPIN/neb_spin.cpp
+++ b/src/SPIN/neb_spin.cpp
@@ -618,10 +618,12 @@ int NEBSpin::initial_rotation(double *spi, double *sploc, double fraction)
 	kx = 0.0;
 	ky = spiz;
 	kz = -spiy;
+	knormsq = ky*ky + kz*kz;
       } else if (spix*spix + spiz*spiz != 0.0) { // spin not along [010]
 	kx = -spiz;
 	ky = 0.0;
 	kz = spix;
+	knormsq = kx*kx + kz*kz;
       } else error->all(FLERR,"Incorrect initial rotation operation");
       rot_flag = 1;
     }