removed group non-boneded call with verlet scheme

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

diff --git a/src/mdlib/force.c b/src/mdlib/force.c
index f86c6afdc244a8e44d2c37a73e003a14f233729e..abfab008019b174a833f4e23185554250e267b89 100644 (file)
--- a/src/mdlib/force.c
+++ b/src/mdlib/force.c
@@ -253,7 +253,9 @@ void do_force_lowlevel(FILE       *fplog,   gmx_large_int_t step,
        }
 
     where();
-    if (flags & GMX_FORCE_NONBONDED)
+    /* We only do non-bonded calculation with group scheme here, the verlet
+     * calls are done from do_force_cutsVERLET(). */
+    if (fr->cutoff_scheme == ecutsGROUP && (flags & GMX_FORCE_NONBONDED))
     {
         donb_flags = 0;
         /* Add short-range interactions */
@@ -311,6 +313,7 @@ void do_force_lowlevel(FILE       *fplog,   gmx_large_int_t step,
     /* MRS: Eventually, many need to include free energy contribution here! */
        if (ir->implicit_solvent)
     {
+        wallcycle_sub_start(wcycle, ewcsBONDED);
                calc_gb_forces(cr,md,born,top,atype,x,f,fr,idef,
                        ir->gb_algorithm,ir->sa_algorithm,nrnb,bBornRadii,&pbc,graph,enerd);
         wallcycle_sub_stop(wcycle, ewcsBONDED);