Fixed GB interactions for release-4-6

[alexxy/gromacs.git] / src / gmxlib / nonbonded / nb_kernel_sse4_1_single / nb_kernel_template_sse4_1_single.pre

diff --git a/src/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_template_sse4_1_single.pre b/src/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_template_sse4_1_single.pre
index 975f9e7e47fb4e5cf7dd4e75706a636cba9345f7..c30b3d7e2b8f112a708d83e75f821ab6340e2b95 100644 (file)
--- a/src/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_template_sse4_1_single.pre
+++ b/src/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_template_sse4_1_single.pre
@@ -616,6 +616,9 @@ void
             FF               = _mm_add_ps(Fp,_mm_mul_ps(gbeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
             fgb              = _mm_mul_ps(gbqqfactor,_mm_mul_ps(FF,gbscale));
             dvdatmp          = _mm_mul_ps(minushalf,_mm_add_ps(vgb,_mm_mul_ps(fgb,r{I}{J})));
+            /*                 #if ROUND == 'Epilogue' */
+            dvdatmp          = _mm_andnot_ps(dummy_mask,dvdatmp);
+            /*                 #endif */
             dvdasum          = _mm_add_ps(dvdasum,dvdatmp);
             /*                 #if ROUND == 'Loop' */
             fjptrA           = dvda+jnrA;