Merge branch 'release-4-5-patches' into release-4-6

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

diff --git a/src/mdlib/sim_util.c b/src/mdlib/sim_util.c
index 57523b5ba62519402e9e5dc10beff5da6c811f34..f5cbedd5f9380961b0fae4b40dc588d30b5ca4cc 100644 (file)
--- a/src/mdlib/sim_util.c
+++ b/src/mdlib/sim_util.c
@@ -851,14 +851,14 @@ void do_force(FILE *fplog,t_commrec *cr,
         if (vsite && !(fr->bF_NoVirSum && !(flags & GMX_FORCE_VIRIAL)))
         {
             wallcycle_start(wcycle,ewcVSITESPREAD);
-            spread_vsite_f(fplog,vsite,x,f,fr->fshift,nrnb,
+            spread_vsite_f(fplog,vsite,x,f,fr->fshift,FALSE,NULL,nrnb,
                            &top->idef,fr->ePBC,fr->bMolPBC,graph,box,cr);
             wallcycle_stop(wcycle,ewcVSITESPREAD);
 
             if (bSepLRF)
             {
                 wallcycle_start(wcycle,ewcVSITESPREAD);
-                spread_vsite_f(fplog,vsite,x,fr->f_twin,NULL,
+                spread_vsite_f(fplog,vsite,x,fr->f_twin,NULL,FALSE,NULL,
                                nrnb,
                                &top->idef,fr->ePBC,fr->bMolPBC,graph,box,cr);
                 wallcycle_stop(wcycle,ewcVSITESPREAD);
@@ -935,7 +935,9 @@ void do_force(FILE *fplog,t_commrec *cr,
              * if the constructing atoms aren't local.
              */
             wallcycle_start(wcycle,ewcVSITESPREAD);
-            spread_vsite_f(fplog,vsite,x,fr->f_novirsum,NULL,nrnb,
+            spread_vsite_f(fplog,vsite,x,fr->f_novirsum,NULL,
+                           (flags & GMX_FORCE_VIRIAL),fr->vir_el_recip,
+                           nrnb,
                            &top->idef,fr->ePBC,fr->bMolPBC,graph,box,cr);
             wallcycle_stop(wcycle,ewcVSITESPREAD);
         }