From 91746a0ad70cc4937b113ec61a476046ef83d72d Mon Sep 17 00:00:00 2001
From: athomps <athomps@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 26 Oct 2010 21:18:18 +0000
Subject: [PATCH] Modified pair_styles reax and reax/c

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5155 f3b2605a-c512-4ea7-a41b-209d697bcdaa
---
 src/REAX/pair_reax.cpp         | 10 +++++-----
 src/USER-REAXC/pair_reax_c.cpp |  3 +++
 2 files changed, 8 insertions(+), 5 deletions(-)

diff --git a/src/REAX/pair_reax.cpp b/src/REAX/pair_reax.cpp
index a85b42f6f2..422bc69890 100644
--- a/src/REAX/pair_reax.cpp
+++ b/src/REAX/pair_reax.cpp
@@ -124,7 +124,7 @@ void PairREAX::compute(int eflag, int vflag)
 
   evdwl = ecoul = 0.0;
   if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
+  else evflag = vflag_fdotr = eflag_global = vflag_global = 0;
 
   if (vflag_global) FORTRAN(cbkvirial, CBKVIRIAL).Lvirial = 1;
   else FORTRAN(cbkvirial, CBKVIRIAL).Lvirial = 0;
@@ -187,7 +187,7 @@ void PairREAX::compute(int eflag, int vflag)
   // extract global and per-atom energy from ReaxFF Fortran
   // compute_charge already contributed to eatom
 
-  if (eflag && eflag_global) {
+  if (eflag_global) {
     evdwl += FORTRAN(cbkenergies, CBKENERGIES).eb;
     evdwl += FORTRAN(cbkenergies, CBKENERGIES).ea;
     evdwl += FORTRAN(cbkenergies, CBKENERGIES).elp;
@@ -227,7 +227,7 @@ void PairREAX::compute(int eflag, int vflag)
   
   }
 
-  if (eflag && eflag_atom) {
+  if (eflag_atom) {
     int ntotal = atom->nlocal + atom->nghost;
     for (i = 0; i < ntotal; i++)
       eatom[i] += FORTRAN(cbkd,CBKD).estrain[i];
@@ -235,7 +235,7 @@ void PairREAX::compute(int eflag, int vflag)
 
   // extract global and per-atom virial from ReaxFF Fortran
 
-  if (vflag && vflag_global) {
+  if (vflag_global) {
     virial[0] = -FORTRAN(cbkvirial, CBKVIRIAL).virial[0];
     virial[1] = -FORTRAN(cbkvirial, CBKVIRIAL).virial[1];
     virial[2] = -FORTRAN(cbkvirial, CBKVIRIAL).virial[2];
@@ -244,7 +244,7 @@ void PairREAX::compute(int eflag, int vflag)
     virial[5] = -FORTRAN(cbkvirial, CBKVIRIAL).virial[5];
   }
 
-  if (vflag && vflag_atom) {
+  if (vflag_atom) {
     int ntotal = atom->nlocal + atom->nghost;
     j = 0;
     for (i = 0; i < ntotal; i++) {
diff --git a/src/USER-REAXC/pair_reax_c.cpp b/src/USER-REAXC/pair_reax_c.cpp
index 58cd51c649..18b2f82775 100644
--- a/src/USER-REAXC/pair_reax_c.cpp
+++ b/src/USER-REAXC/pair_reax_c.cpp
@@ -128,6 +128,9 @@ PairReaxC::~PairReaxC()
     delete [] eta;
     delete [] gamma;
   }
+
+  delete [] pvector;
+
   //fprintf( stderr, "6\n" );
 }