Merge release-4-6 into master

[alexxy/gromacs.git] / src / gromacs / gmxlib / nonbonded / nb_kernel_c / nb_kernel_ElecRFCut_VdwCSTab_GeomW4W4_c.c

diff --git a/src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRFCut_VdwCSTab_GeomW4W4_c.c b/src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRFCut_VdwCSTab_GeomW4W4_c.c
index da86e159075f0ee016bca0ce6d95746b7b453509..4345ef3ef047fac707f0f53a4e79f6dd526e1ff7 100644 (file)
--- a/src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRFCut_VdwCSTab_GeomW4W4_c.c
+++ b/src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRFCut_VdwCSTab_GeomW4W4_c.c
@@ -280,6 +280,9 @@ nb_kernel_ElecRFCut_VdwCSTab_GeomW4W4_VF_c
              * CALCULATE INTERACTIONS *
              **************************/
 
+            if (rsq00<rcutoff2)
+            {
+
             r00              = rsq00*rinv00;
 
             /* Calculate table index by multiplying r with table scale and truncate to integer */
@@ -331,6 +334,8 @@ nb_kernel_ElecRFCut_VdwCSTab_GeomW4W4_VF_c
             f[j_coord_offset+DIM*0+YY] -= ty;
             f[j_coord_offset+DIM*0+ZZ] -= tz;
 
+            }
+
             /**************************
              * CALCULATE INTERACTIONS *
              **************************/
@@ -907,6 +912,9 @@ nb_kernel_ElecRFCut_VdwCSTab_GeomW4W4_F_c
              * CALCULATE INTERACTIONS *
              **************************/
 
+            if (rsq00<rcutoff2)
+            {
+
             r00              = rsq00*rinv00;
 
             /* Calculate table index by multiplying r with table scale and truncate to integer */
@@ -948,6 +956,8 @@ nb_kernel_ElecRFCut_VdwCSTab_GeomW4W4_F_c
             f[j_coord_offset+DIM*0+YY] -= ty;
             f[j_coord_offset+DIM*0+ZZ] -= tz;
 
+            }
+
             /**************************
              * CALCULATE INTERACTIONS *
              **************************/