Fixed GB interactions for release-4-6

[alexxy/gromacs.git] / src / gmxlib / nonbonded / nb_kernel_c / nb_kernel_ElecGB_VdwLJ_GeomP1P1_c.c

diff --git a/src/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecGB_VdwLJ_GeomP1P1_c.c b/src/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecGB_VdwLJ_GeomP1P1_c.c
index 553824cb7e627232e1c7d229c425283637808d67..5d41717b3272d3efa7fbd88486d1cbe74653d5cd 100644 (file)
--- a/src/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecGB_VdwLJ_GeomP1P1_c.c
+++ b/src/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecGB_VdwLJ_GeomP1P1_c.c
@@ -149,7 +149,7 @@ nb_kernel_ElecGB_VdwLJ_GeomP1P1_VF_c
         vgbsum           = 0.0;
         vvdwsum          = 0.0;
         dvdasum          = 0.0;
-
+        printf("inr=%d\n",inr);
         /* Start inner kernel loop */
         for(jidx=j_index_start; jidx<j_index_end; jidx++)
         {
@@ -213,9 +213,12 @@ nb_kernel_ElecGB_VdwLJ_GeomP1P1_VF_c
 
             FF               = Fp+Geps+2.0*Heps2;
             fgb              = gbqqfactor*FF*gbscale;
+            printf("  jnr=%d  fgb=%g\n",jnr,fgb);
             dvdatmp          = -0.5*(vgb+fgb*r00);
             dvdasum          = dvdasum + dvdatmp;
+            printf("  dvdatmp=%g\n",dvdatmp);
             dvda[jnr]        = dvdaj+dvdatmp*isaj0*isaj0;
+            printf("  dvda, jcontrib=%g\n",dvdatmp*isaj0*isaj0);
             velec            = qq00*rinv00;
             felec            = (velec*rinv00-fgb)*rinv00;