From a67b94ddb7535d11f7c6a41b8ef89f5e9d3a2ea5 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 2 Jan 2013 16:15:05 +0000
Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9172
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/KSPACE/pair_lj_long_coul_long.cpp | 9 +++++----
 src/kspace.cpp                        | 1 +
 2 files changed, 6 insertions(+), 4 deletions(-)

diff --git a/src/KSPACE/pair_lj_long_coul_long.cpp b/src/KSPACE/pair_lj_long_coul_long.cpp
index 8f7eb79c8d..b7d5d930ff 100644
--- a/src/KSPACE/pair_lj_long_coul_long.cpp
+++ b/src/KSPACE/pair_lj_long_coul_long.cpp
@@ -598,9 +598,11 @@ void PairLJLongCoulLong::compute_inner()
   int newton_pair = force->newton_pair;
   double qqrd2e = force->qqrd2e;
 
+
   double cut_out_on = cut_respa[0];
   double cut_out_off = cut_respa[1];
 
+
   double cut_out_diff = cut_out_off - cut_out_on;
   double cut_out_on_sq = cut_out_on*cut_out_on;
   double cut_out_off_sq = cut_out_off*cut_out_off;
@@ -611,15 +613,12 @@ void PairLJLongCoulLong::compute_inner()
   vector xi, d;
 
   ineighn = (ineigh = list->ilist)+list->inum;
-
   for (; ineigh<ineighn; ++ineigh) {                        // loop over my atoms
     i = *ineigh; fi = f0+3*i;
-    qri = qqrd2e*q[i];
     memcpy(xi, x0+(i+(i<<1)), sizeof(vector));
     cut_ljsqi = cut_ljsq[typei = type[i]];
     lj1i = lj1[typei]; lj2i = lj2[typei];
     jneighn = (jneigh = list->firstneigh[i])+list->numneigh[i];
-
     for (; jneigh<jneighn; ++jneigh) {                        // loop over neighbors
       j = *jneigh;
       ni = sbmask(j);
@@ -633,9 +632,11 @@ void PairLJLongCoulLong::compute_inner()
       if ((rsq = vec_dot(d, d)) >= cut_out_off_sq) continue;
       r2inv = 1.0/rsq;
 
-      if (order1 && (rsq < cut_coulsq))                        // coulombic
+      if (order1 && (rsq < cut_coulsq)) {                       // coulombic
+        qri = qqrd2e*q[i];
         force_coul = ni == 0 ?
           qri*q[j]*sqrt(r2inv) : qri*q[j]*sqrt(r2inv)*special_coul[ni];
+      }
 
       if (rsq < cut_ljsqi[typej = type[j]]) {                // lennard-jones
         register double rn = r2inv*r2inv*r2inv;
diff --git a/src/kspace.cpp b/src/kspace.cpp
index 0642e519b1..9cbe1c71cd 100644
--- a/src/kspace.cpp
+++ b/src/kspace.cpp
@@ -316,6 +316,7 @@ void KSpace::modify_params(int narg, char **arg)
     } else if (strcmp(arg[iarg],"order/disp") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal kspace_modify command");
       order_6 = atoi(arg[iarg+1]);
+      iarg += 2;
     } else if (strcmp(arg[iarg],"minorder") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal kspace_modify command");
       minorder = atoi(arg[iarg+1]);