From 1cdaba9662f5629f90374bfdc47e776624bea1de Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Thu, 7 Mar 2013 22:06:44 +0000
Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9619
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/KSPACE/ewald_disp.cpp              | 4 +++-
 src/KSPACE/pair_lj_cut_tip4p_long.cpp  | 2 +-
 src/KSPACE/pair_lj_long_coul_long.cpp  | 8 ++++----
 src/KSPACE/pair_lj_long_tip4p_long.cpp | 2 +-
 4 files changed, 9 insertions(+), 7 deletions(-)

diff --git a/src/KSPACE/ewald_disp.cpp b/src/KSPACE/ewald_disp.cpp
index 8fbc2da6f7..77448e30a0 100644
--- a/src/KSPACE/ewald_disp.cpp
+++ b/src/KSPACE/ewald_disp.cpp
@@ -38,7 +38,6 @@ using namespace MathSpecial;
 
 #define SMALL 0.00001
 
-
 enum{GEOMETRIC,ARITHMETIC,SIXTHPOWER};   // same as in pair.h
 
 //#define DEBUG
@@ -48,7 +47,10 @@ enum{GEOMETRIC,ARITHMETIC,SIXTHPOWER};   // same as in pair.h
 EwaldDisp::EwaldDisp(LAMMPS *lmp, int narg, char **arg) : KSpace(lmp, narg, arg)
 {
   if (narg!=1) error->all(FLERR,"Illegal kspace_style ewald/n command");
+
+  ewaldflag = dispersionflag = 1;
   accuracy_relative = fabs(atof(arg[0]));
+
   memset(function, 0, EWALD_NORDER*sizeof(int));
   kenergy = kvirial = NULL;
   cek_local = cek_global = NULL;
diff --git a/src/KSPACE/pair_lj_cut_tip4p_long.cpp b/src/KSPACE/pair_lj_cut_tip4p_long.cpp
index d5d85a6bc4..14164c812c 100644
--- a/src/KSPACE/pair_lj_cut_tip4p_long.cpp
+++ b/src/KSPACE/pair_lj_cut_tip4p_long.cpp
@@ -51,9 +51,9 @@ using namespace LAMMPS_NS;
 PairLJCutTIP4PLong::PairLJCutTIP4PLong(LAMMPS *lmp) :
   PairLJCutCoulLong(lmp)
 {
+  tip4pflag = 1;
   single_enable = 0;
   respa_enable = 0;
-  tip4pflag = 1;
 
   nmax = 0;
   hneigh = NULL;
diff --git a/src/KSPACE/pair_lj_long_coul_long.cpp b/src/KSPACE/pair_lj_long_coul_long.cpp
index 25782382fd..cdf1ff9838 100644
--- a/src/KSPACE/pair_lj_long_coul_long.cpp
+++ b/src/KSPACE/pair_lj_long_coul_long.cpp
@@ -87,14 +87,14 @@ void PairLJLongCoulLong::settings(int narg, char **arg)
   if (!comm->me && ewald_order & (1<<6)) 
     error->warning(FLERR,"Mixing forced for lj coefficients");
   if (!comm->me && ewald_order == ((1<<1) | (1<<6)))
-    error->warning(FLERR,"Using largest cut-off for lj/coul long long");
+    error->warning(FLERR,"Using largest cutoff for lj/long/coul/long");
   if (!*(++arg)) 
-    error->all(FLERR,"Cut-offs missing in pair_style lj/coul");
+    error->all(FLERR,"Cutoffs missing in pair_style lj/long/coul/long");
   if (!((ewald_order^ewald_off) & (1<<1))) 
-    error->all(FLERR,"Coulombic cut not supported in pair_style lj/coul");
+    error->all(FLERR,"Coulomb cut not supported in pair_style lj/long/coul/long");
   cut_lj_global = force->numeric(*(arg++));
   if (narg == 4 && ((ewald_order & 0x42) == 0x42)) 
-    error->all(FLERR,"Only one cut-off allowed when requesting all long");
+    error->all(FLERR,"Only one cutoff allowed when requesting all long");
   if (narg == 4) cut_coul = force->numeric(*arg);
   else cut_coul = cut_lj_global;
 
diff --git a/src/KSPACE/pair_lj_long_tip4p_long.cpp b/src/KSPACE/pair_lj_long_tip4p_long.cpp
index 23d415cefc..f308853d46 100755
--- a/src/KSPACE/pair_lj_long_tip4p_long.cpp
+++ b/src/KSPACE/pair_lj_long_tip4p_long.cpp
@@ -51,7 +51,7 @@ using namespace LAMMPS_NS;
 PairLJLongTIP4PLong::PairLJLongTIP4PLong(LAMMPS *lmp) : 
   PairLJLongCoulLong(lmp)
 {
-  tip4pflag = 1;
+  dispersionflag = tip4pflag = 1;
   single_enable = 0;
   respa_enable = 0;