Merge branch release-4-6 into master

[alexxy/gromacs.git] / src / gromacs / mdlib / sim_util.c

diff --git a/src/gromacs/mdlib/sim_util.c b/src/gromacs/mdlib/sim_util.c
index c0fd4cd0078aeb570273dd2269eb679a6b61ac6c..46ada2a183b202e27ffa55720f2459c5e0550c53 100644 (file)
--- a/src/gromacs/mdlib/sim_util.c
+++ b/src/gromacs/mdlib/sim_util.c
@@ -608,6 +608,7 @@ static void do_nb_verlet(t_forcerec *fr,
     int                        nnbl, kernel_type, enr_nbnxn_kernel_ljc, enr_nbnxn_kernel_lj;
     char                      *env;
     nonbonded_verlet_group_t  *nbvg;
+    gmx_bool                  bCUDA;
 
     if (!(flags & GMX_FORCE_NONBONDED))
     {
@@ -623,7 +624,9 @@ static void do_nb_verlet(t_forcerec *fr,
         gmx_incons("Invalid cut-off scheme passed!");
     }
 
-    if (nbvg->kernel_type != nbnxnk8x8x8_CUDA)
+    bCUDA = (nbvg->kernel_type == nbnxnk8x8x8_CUDA);
+
+    if (!bCUDA)
     {
         wallcycle_sub_start(wcycle, ewcsNONBONDED);
     }
@@ -691,7 +694,7 @@ static void do_nb_verlet(t_forcerec *fr,
             gmx_incons("Invalid nonbonded kernel type passed!");
 
     }
-    if (nbvg->kernel_type != nbnxnk8x8x8_CUDA)
+    if (!bCUDA)
     {
         wallcycle_sub_stop(wcycle, ewcsNONBONDED);
     }
@@ -700,13 +703,14 @@ static void do_nb_verlet(t_forcerec *fr,
     {
         enr_nbnxn_kernel_ljc = eNR_NBNXN_LJ_RF;
     }
-    else if (nbvg->ewald_excl == ewaldexclTable)
+    else if ((!bCUDA && nbvg->ewald_excl == ewaldexclAnalytical) ||
+             (bCUDA && nbnxn_cuda_is_kernel_ewald_analytical(fr->nbv->cu_nbv)))
     {
-        enr_nbnxn_kernel_ljc = eNR_NBNXN_LJ_TAB;
+        enr_nbnxn_kernel_ljc = eNR_NBNXN_LJ_EWALD;
     }
     else
     {
-        enr_nbnxn_kernel_ljc = eNR_NBNXN_LJ_EWALD;
+        enr_nbnxn_kernel_ljc = eNR_NBNXN_LJ_TAB;
     }
     enr_nbnxn_kernel_lj = eNR_NBNXN_LJ;
     if (flags & GMX_FORCE_ENERGY)