Use ObservablesReducer for check of DD bonded interaction count.

[alexxy/gromacs.git] / src / gromacs / mdlib / update_vv.cpp

diff --git a/src/gromacs/mdlib/update_vv.cpp b/src/gromacs/mdlib/update_vv.cpp
index 279e77c8957be1982090aa7ad6c65845767d1638..8f8709e2f8bf0130ae227533f8876a626dec3d43 100644 (file)
--- a/src/gromacs/mdlib/update_vv.cpp
+++ b/src/gromacs/mdlib/update_vv.cpp
@@ -43,7 +43,6 @@
 
 #include <algorithm>
 
-#include "gromacs/domdec/domdec.h"
 #include "gromacs/domdec/localtopologychecker.h"
 #include "gromacs/gmxlib/nrnb.h"
 #include "gromacs/math/vec.h"
@@ -82,7 +81,6 @@ void integrateVVFirstStep(int64_t                   step,
                           t_fcdata*                 fcdata,
                           t_extmass*                MassQ,
                           t_vcm*                    vcm,
-                          const gmx_localtop_t&     top,
                           gmx_enerdata_t*           enerd,
                           gmx::ObservablesReducer*  observablesReducer,
                           gmx_ekindata_t*           ekind,
@@ -191,10 +189,6 @@ void integrateVVFirstStep(int64_t                   step,
                     ((bGStat ? CGLO_GSTAT : 0) | (bCalcEner ? CGLO_ENERGY : 0)
                      | (bTemp ? CGLO_TEMPERATURE : 0) | (bPres ? CGLO_PRESSURE : 0)
                      | (bPres ? CGLO_CONSTRAINT : 0) | (bStopCM ? CGLO_STOPCM : 0) | CGLO_SCALEEKIN);
-            if (DOMAINDECOMP(cr) && dd_localTopologyChecker(*cr->dd).shouldCheckNumberOfBondedInteractions())
-            {
-                cglo_flags |= CGLO_CHECK_NUMBER_OF_BONDED_INTERACTIONS;
-            }
             compute_globals(gstat,
                             cr,
                             ir,
@@ -226,11 +220,6 @@ void integrateVVFirstStep(int64_t                   step,
                 time step kinetic energy for the pressure (always true now, since we want accurate statistics).
                 b) If we are using EkinAveEkin for the kinetic energy for the temperature control, we still feed in
                 EkinAveVel because it's needed for the pressure */
-            if (DOMAINDECOMP(cr))
-            {
-                dd_localTopologyChecker(cr->dd)->checkNumberOfBondedInteractions(
-                        &top, makeConstArrayRef(state->x), state->box);
-            }
             if (bStopCM)
             {
                 process_and_stopcm_grp(