Merge release-5-0 into master

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

diff --git a/src/gromacs/gmxlib/nonbonded/nonbonded.c b/src/gromacs/gmxlib/nonbonded/nonbonded.c
index 298b75e918a789aa4e3af7b140108dc84260dabe..8df440f068a403635a2896a43e34c4f8983cbc89 100644 (file)
--- a/src/gromacs/gmxlib/nonbonded/nonbonded.c
+++ b/src/gromacs/gmxlib/nonbonded/nonbonded.c
@@ -283,8 +283,11 @@ gmx_nonbonded_set_kernel_pointers(FILE *log, t_nblist *nl)
             }
         }
 
-        /* Give up, pick a generic one instead */
-        if (nl->kernelptr_vf == NULL)
+        /* Give up. If this was a water kernel, leave the pointer as NULL, which
+         * will disable water optimization in NS. If it is a particle kernel, set
+         * the pointer to the generic NB kernel.
+         */
+        if (nl->kernelptr_vf == NULL && !gmx_strcasecmp_min(geom, "Particle-Particle"))
         {
             nl->kernelptr_vf       = (void *) gmx_nb_generic_kernel;
             nl->kernelptr_f        = (void *) gmx_nb_generic_kernel;
@@ -408,7 +411,11 @@ void do_nonbonded(t_forcerec *fr,
                         /* We don't need the non-perturbed interactions */
                         continue;
                     }
-                    (*kernelptr)(&(nlist[i]), x, f, fr, mdatoms, &kernel_data, nrnb);
+                    /* Neighborlists whose kernelptr==NULL will always be empty */
+                    if (kernelptr != NULL)
+                    {
+                        (*kernelptr)(&(nlist[i]), x, f, fr, mdatoms, &kernel_data, nrnb);
+                    }
                 }
             }
         }