From 61c0608ffa7edaa7a3758daa506ef8513e86dc14 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Mon, 14 Mar 2016 18:45:15 +0000
Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14745
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp | 5 ++---
 src/MOLECULE/pair_lj_charmm_coul_charmm.cpp      | 8 ++------
 src/USER-OMP/pair_lj_charmm_coul_charmm_omp.cpp  | 4 +---
 3 files changed, 5 insertions(+), 12 deletions(-)

diff --git a/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp b/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp
index 9b7b8d8d7a..a31377f40a 100644
--- a/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp
@@ -243,15 +243,14 @@ compute_fcoul(const F_FLOAT& rsq, const int& i, const int&j,
 
   const F_FLOAT r2inv = 1.0/rsq;
   const F_FLOAT rinv = sqrt(r2inv);
-  F_FLOAT forcecoul, switch1, switch2;
+  F_FLOAT forcecoul, switch1;
 
   forcecoul = qqrd2e*qtmp*q(j) *rinv;
 
   if (rsq > cut_coul_innersq) {
     switch1 = (cut_coulsq-rsq) * (cut_coulsq-rsq) *
               (cut_coulsq + 2.0*rsq - 3.0*cut_coul_innersq) / denom_coul;
-    switch2 = 12.0*rsq * (cut_coulsq-rsq) * (rsq-cut_coul_innersq) / denom_coul;
-    forcecoul *= switch1 + switch2;
+    forcecoul *= switch1;
   }
 
   return forcecoul * r2inv * factor_coul;
diff --git a/src/MOLECULE/pair_lj_charmm_coul_charmm.cpp b/src/MOLECULE/pair_lj_charmm_coul_charmm.cpp
index 0d08a672ad..f12bc8f3b8 100644
--- a/src/MOLECULE/pair_lj_charmm_coul_charmm.cpp
+++ b/src/MOLECULE/pair_lj_charmm_coul_charmm.cpp
@@ -125,9 +125,7 @@ void PairLJCharmmCoulCharmm::compute(int eflag, int vflag)
           if (rsq > cut_coul_innersq) {
             switch1 = (cut_coulsq-rsq) * (cut_coulsq-rsq) *
               (cut_coulsq + 2.0*rsq - 3.0*cut_coul_innersq) / denom_coul;
-            switch2 = 12.0*rsq * (cut_coulsq-rsq) *
-              (rsq-cut_coul_innersq) / denom_coul;
-            forcecoul *= switch1 + switch2;
+            forcecoul *= switch1;
           }
         } else forcecoul = 0.0;
 
@@ -470,9 +468,7 @@ double PairLJCharmmCoulCharmm::single(int i, int j, int itype, int jtype,
     if (rsq > cut_coul_innersq) {
       switch1 = (cut_coulsq-rsq) * (cut_coulsq-rsq) *
         (cut_coulsq + 2.0*rsq - 3.0*cut_coul_innersq) / denom_coul;
-      switch2 = 12.0*rsq * (cut_coulsq-rsq) *
-        (rsq-cut_coul_innersq) / denom_coul;
-      forcecoul *= switch1 + switch2;
+      forcecoul *= switch1;
     }
   } else forcecoul = 0.0;
 
diff --git a/src/USER-OMP/pair_lj_charmm_coul_charmm_omp.cpp b/src/USER-OMP/pair_lj_charmm_coul_charmm_omp.cpp
index 880fa40068..9fd41e61dd 100644
--- a/src/USER-OMP/pair_lj_charmm_coul_charmm_omp.cpp
+++ b/src/USER-OMP/pair_lj_charmm_coul_charmm_omp.cpp
@@ -136,9 +136,7 @@ void PairLJCharmmCoulCharmmOMP::eval(int iifrom, int iito, ThrData * const thr)
           if (rsq > cut_coul_innersq) {
             switch1 = (cut_coulsq-rsq) * (cut_coulsq-rsq) *
               (cut_coulsq + 2.0*rsq - 3.0*cut_coul_innersq) * invdenom_coul;
-            switch2 = 12.0*rsq * (cut_coulsq-rsq) *
-              (rsq-cut_coul_innersq) * invdenom_coul;
-            forcecoul *= switch1 + switch2;
+            forcecoul *= switch1;
           }
           forcecoul *= factor_coul;
         } else forcecoul = 0.0;