Merge release-4-6 into master

[alexxy/gromacs.git] / src / gromacs / gmxlib / nonbonded / nb_kernel_sse4_1_single / nb_kernel_ElecGB_VdwLJ_GeomP1P1_sse4_1_single.c

diff --git a/src/gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecGB_VdwLJ_GeomP1P1_sse4_1_single.c b/src/gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecGB_VdwLJ_GeomP1P1_sse4_1_single.c
index 4f80354d9156d5f60e112b8e1e4185bee90fc57e..e7800d7733b49328c77d91b79c21089288b16e11 100644 (file)
--- a/src/gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecGB_VdwLJ_GeomP1P1_sse4_1_single.c
+++ b/src/gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecGB_VdwLJ_GeomP1P1_sse4_1_single.c
@@ -373,6 +373,7 @@ nb_kernel_ElecGB_VdwLJ_GeomP1P1_VF_sse4_1_single
             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,r00)));
+            dvdatmp          = _mm_andnot_ps(dummy_mask,dvdatmp);
             dvdasum          = _mm_add_ps(dvdasum,dvdatmp);
             /* The pointers to scratch make sure that this code with compilers that take gmx_restrict seriously (e.g. icc 13) really can't screw things up. */
             fjptrA             = (jnrlistA>=0) ? dvda+jnrA : scratch;
@@ -776,6 +777,7 @@ nb_kernel_ElecGB_VdwLJ_GeomP1P1_F_sse4_1_single
             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,r00)));
+            dvdatmp          = _mm_andnot_ps(dummy_mask,dvdatmp);
             dvdasum          = _mm_add_ps(dvdasum,dvdatmp);
             /* The pointers to scratch make sure that this code with compilers that take gmx_restrict seriously (e.g. icc 13) really can't screw things up. */
             fjptrA             = (jnrlistA>=0) ? dvda+jnrA : scratch;