Fixed GB interactions for release-4-6

[alexxy/gromacs.git] / src / gmxlib / nonbonded / nb_kernel_avx_128_fma_double / nb_kernel_ElecGB_VdwLJ_GeomP1P1_avx_128_fma_double.c

diff --git a/src/gmxlib/nonbonded/nb_kernel_avx_128_fma_double/nb_kernel_ElecGB_VdwLJ_GeomP1P1_avx_128_fma_double.c b/src/gmxlib/nonbonded/nb_kernel_avx_128_fma_double/nb_kernel_ElecGB_VdwLJ_GeomP1P1_avx_128_fma_double.c
index 1180dd8ae2b23ddbc918914e1f8f59b7c2fb4c09..0436e20856525f2cbf560a9646156d1eb8c7325f 100644 (file)
--- a/src/gmxlib/nonbonded/nb_kernel_avx_128_fma_double/nb_kernel_ElecGB_VdwLJ_GeomP1P1_avx_128_fma_double.c
+++ b/src/gmxlib/nonbonded/nb_kernel_avx_128_fma_double/nb_kernel_ElecGB_VdwLJ_GeomP1P1_avx_128_fma_double.c
@@ -342,6 +342,7 @@ nb_kernel_ElecGB_VdwLJ_GeomP1P1_VF_avx_128_fma_double
             FF               = _mm_macc_pd(_mm_macc_pd(twogbeps,H,G),gbeps,Fp);
             fgb              = _mm_mul_pd(gbqqfactor,_mm_mul_pd(FF,gbscale));
             dvdatmp          = _mm_mul_pd(minushalf,_mm_macc_pd(fgb,r00,vgb));
+            dvdatmp          = _mm_unpacklo_pd(dvdatmp,_mm_setzero_pd());
             dvdasum          = _mm_add_pd(dvdasum,dvdatmp);
             gmx_mm_increment_1real_pd(dvda+jnrA,_mm_mul_pd(dvdatmp,_mm_mul_pd(isaj0,isaj0)));
             velec            = _mm_mul_pd(qq00,rinv00);
@@ -687,6 +688,7 @@ nb_kernel_ElecGB_VdwLJ_GeomP1P1_F_avx_128_fma_double
             FF               = _mm_macc_pd(_mm_macc_pd(twogbeps,H,G),gbeps,Fp);
             fgb              = _mm_mul_pd(gbqqfactor,_mm_mul_pd(FF,gbscale));
             dvdatmp          = _mm_mul_pd(minushalf,_mm_macc_pd(fgb,r00,vgb));
+            dvdatmp          = _mm_unpacklo_pd(dvdatmp,_mm_setzero_pd());
             dvdasum          = _mm_add_pd(dvdasum,dvdatmp);
             gmx_mm_increment_1real_pd(dvda+jnrA,_mm_mul_pd(dvdatmp,_mm_mul_pd(isaj0,isaj0)));
             velec            = _mm_mul_pd(qq00,rinv00);