Fixed GB interactions for release-4-6

[alexxy/gromacs.git] / src / gmxlib / nonbonded / nb_kernel_avx_128_fma_single / nb_kernel_template_avx_128_fma_single.pre

diff --git a/src/gmxlib/nonbonded/nb_kernel_avx_128_fma_single/nb_kernel_template_avx_128_fma_single.pre b/src/gmxlib/nonbonded/nb_kernel_avx_128_fma_single/nb_kernel_template_avx_128_fma_single.pre
index 9b422fc672694d13e1424760e9284f9596803722..c818d5b368ec20c7f11fb9b7b7c92e4f5971fb0f 100644 (file)
--- a/src/gmxlib/nonbonded/nb_kernel_avx_128_fma_single/nb_kernel_template_avx_128_fma_single.pre
+++ b/src/gmxlib/nonbonded/nb_kernel_avx_128_fma_single/nb_kernel_template_avx_128_fma_single.pre
@@ -630,6 +630,9 @@ void
             FF               = _mm_macc_ps(_mm_macc_ps(twogbeps,H,G),gbeps,Fp);
             fgb              = _mm_mul_ps(gbqqfactor,_mm_mul_ps(FF,gbscale));
             dvdatmp          = _mm_mul_ps(minushalf,_mm_macc_ps(fgb,r{I}{J},vgb));
+            /*                 #if ROUND == 'Epilogue' */
+            dvdatmp          = _mm_andnot_ps(dummy_mask,dvdatmp);
+            /*                 #endif */
             dvdasum          = _mm_add_ps(dvdasum,dvdatmp);
             /*                 #if ROUND == 'Loop' */
             fjptrA           = dvda+jnrA;