Remove mu_tot from compute_globals()

The total dipole reduction happens in do_force() and the alternative
code-path reduction in compute_globals() was only needed for log
reporting which was removed some time ago.

Change-Id: I49a2608e8c1a47959a5f0f571e38e511367c94b2

diff --git a/src/gromacs/mdlib/md_support.cpp b/src/gromacs/mdlib/md_support.cpp
index 7a37bdfef1137a52473f73434f40cac0c9871ec3..6bd6794cdff85b4b2bb4ef1e090716c6bc59029f 100644 (file)
--- a/src/gromacs/mdlib/md_support.cpp
+++ b/src/gromacs/mdlib/md_support.cpp
@@ -171,7 +171,6 @@ void compute_globals(gmx_global_stat*          gstat,
                      tensor                    shake_vir,
                      tensor                    total_vir,
                      tensor                    pres,
-                     rvec                      mu_tot,
                      gmx::Constraints*         constr,
                      gmx::SimulationSignaller* signalCoordinator,
                      const matrix              lastbox,
@@ -242,7 +241,7 @@ void compute_globals(gmx_global_stat*          gstat,
             if (PAR(cr))
             {
                 wallcycle_start(wcycle, ewcMoveE);
-                global_stat(gstat, cr, enerd, force_vir, shake_vir, mu_tot, ir, ekind, constr,
+                global_stat(gstat, cr, enerd, force_vir, shake_vir, ir, ekind, constr,
                             bStopCM ? vcm : nullptr, signalBuffer.size(), signalBuffer.data(),
                             totalNumberOfBondedInteractions, *bSumEkinhOld, flags);
                 wallcycle_stop(wcycle, ewcMoveE);

diff --git a/src/gromacs/mdlib/md_support.h b/src/gromacs/mdlib/md_support.h
index 69b788df35656293d27693d58e052c98c2609e9a..01cb5c7e8e811a4cfb611b9edf6f31ab385df980 100644 (file)
--- a/src/gromacs/mdlib/md_support.h
+++ b/src/gromacs/mdlib/md_support.h
@@ -149,7 +149,6 @@ void compute_globals(gmx_global_stat*          gstat,
                      tensor                    shake_vir,
                      tensor                    total_vir,
                      tensor                    pres,
-                     rvec                      mu_tot,
                      gmx::Constraints*         constr,
                      gmx::SimulationSignaller* signalCoordinator,
                      const matrix              lastbox,

diff --git a/src/gromacs/mdlib/stat.cpp b/src/gromacs/mdlib/stat.cpp
index c1222041dfe63680f2f98a6c4f5fe5e39de4e9db..99619beab0d116dd3dfb1e5473399ec522e63125 100644 (file)
--- a/src/gromacs/mdlib/stat.cpp
+++ b/src/gromacs/mdlib/stat.cpp
@@ -141,7 +141,6 @@ void global_stat(const gmx_global_stat*  gs,
                  gmx_enerdata_t*         enerd,
                  tensor                  fvir,
                  tensor                  svir,
-                 rvec                    mu_tot,
                  const t_inputrec*       inputrec,
                  gmx_ekindata_t*         ekind,
                  const gmx::Constraints* constr,
@@ -155,7 +154,7 @@ void global_stat(const gmx_global_stat*  gs,
 {
     t_bin* rb;
     int *  itc0, *itc1;
-    int    ie = 0, ifv = 0, isv = 0, irmsd = 0, imu = 0;
+    int    ie = 0, ifv = 0, isv = 0, irmsd = 0;
     int idedl = 0, idedlo = 0, idvdll = 0, idvdlnl = 0, iepl = 0, icm = 0, imass = 0, ica = 0, inb = 0;
     int      isig = -1;
     int      icj = -1, ici = -1, icx = -1;
@@ -248,10 +247,6 @@ void global_stat(const gmx_global_stat*  gs,
                 irmsd = add_binr(rb, 2, rmsdData.data());
             }
         }
-        if (!inputrecNeedMutot(inputrec))
-        {
-            imu = add_binr(rb, DIM, mu_tot);
-        }
 
         for (j = 0; (j < egNR); j++)
         {
@@ -347,10 +342,6 @@ void global_stat(const gmx_global_stat*  gs,
         {
             extract_binr(rb, irmsd, rmsdData);
         }
-        if (!inputrecNeedMutot(inputrec))
-        {
-            extract_binr(rb, imu, DIM, mu_tot);
-        }
 
         for (j = 0; (j < egNR); j++)
         {

diff --git a/src/gromacs/mdlib/stat.h b/src/gromacs/mdlib/stat.h
index 61c0e5cb3c92985ef264115593f576ca3a7310d9..6293f776906ee947c75f21d0f1d21784651b463f 100644 (file)
--- a/src/gromacs/mdlib/stat.h
+++ b/src/gromacs/mdlib/stat.h
@@ -64,7 +64,6 @@ void global_stat(const gmx_global_stat*  gs,
                  gmx_enerdata_t*         enerd,
                  tensor                  fvir,
                  tensor                  svir,
-                 rvec                    mu_tot,
                  const t_inputrec*       inputrec,
                  gmx_ekindata_t*         ekind,
                  const gmx::Constraints* constr,

diff --git a/src/gromacs/mdrun/md.cpp b/src/gromacs/mdrun/md.cpp
index 7e2e98f648e397366d07b740ae6eaec5ba537438..b86fc126869de45bdc72bbf8abda2e13e0ffff69 100644 (file)
--- a/src/gromacs/mdrun/md.cpp
+++ b/src/gromacs/mdrun/md.cpp
@@ -541,8 +541,8 @@ void gmx::LegacySimulator::do_md()
         }
         compute_globals(gstat, cr, ir, fr, ekind, state->x.rvec_array(), state->v.rvec_array(),
                         state->box, state->lambda[efptVDW], mdatoms, nrnb, &vcm, nullptr, enerd,
-                        force_vir, shake_vir, total_vir, pres, mu_tot, constr, &nullSignaller,
-                        state->box, &totalNumberOfBondedInteractions, &bSumEkinhOld,
+                        force_vir, shake_vir, total_vir, pres, constr, &nullSignaller, state->box,
+                        &totalNumberOfBondedInteractions, &bSumEkinhOld,
                         cglo_flags_iteration
                                 | (shouldCheckNumberOfBondedInteractions ? CGLO_CHECK_NUMBER_OF_BONDED_INTERACTIONS
                                                                          : 0));
@@ -573,8 +573,8 @@ void gmx::LegacySimulator::do_md()
 
         compute_globals(gstat, cr, ir, fr, ekind, state->x.rvec_array(), state->v.rvec_array(),
                         state->box, state->lambda[efptVDW], mdatoms, nrnb, &vcm, nullptr, enerd,
-                        force_vir, shake_vir, total_vir, pres, mu_tot, constr, &nullSignaller,
-                        state->box, nullptr, &bSumEkinhOld, cglo_flags & ~CGLO_PRESSURE);
+                        force_vir, shake_vir, total_vir, pres, constr, &nullSignaller, state->box,
+                        nullptr, &bSumEkinhOld, cglo_flags & ~CGLO_PRESSURE);
     }
 
     /* Calculate the initial half step temperature, and save the ekinh_old */
@@ -864,8 +864,8 @@ void gmx::LegacySimulator::do_md()
             /* This may not be quite working correctly yet . . . . */
             compute_globals(gstat, cr, ir, fr, ekind, state->x.rvec_array(), state->v.rvec_array(),
                             state->box, state->lambda[efptVDW], mdatoms, nrnb, &vcm, wcycle, enerd,
-                            nullptr, nullptr, nullptr, nullptr, mu_tot, constr, &nullSignaller,
-                            state->box, &totalNumberOfBondedInteractions, &bSumEkinhOld,
+                            nullptr, nullptr, nullptr, nullptr, constr, &nullSignaller, state->box,
+                            &totalNumberOfBondedInteractions, &bSumEkinhOld,
                             CGLO_GSTAT | CGLO_TEMPERATURE | CGLO_CHECK_NUMBER_OF_BONDED_INTERACTIONS);
             checkNumberOfBondedInteractions(mdlog, cr, totalNumberOfBondedInteractions, top_global,
                                             &top, state->x.rvec_array(), state->box,
@@ -1001,8 +1001,8 @@ void gmx::LegacySimulator::do_md()
             {
                 wallcycle_stop(wcycle, ewcUPDATE);
                 compute_globals(gstat, cr, ir, fr, ekind, state->x.rvec_array(), state->v.rvec_array(),
-                                state->box, state->lambda[efptVDW], mdatoms, nrnb, &vcm, wcycle, enerd,
-                                force_vir, shake_vir, total_vir, pres, mu_tot, constr, &nullSignaller,
+                                state->box, state->lambda[efptVDW], mdatoms, nrnb, &vcm, wcycle,
+                                enerd, force_vir, shake_vir, total_vir, pres, constr, &nullSignaller,
                                 state->box, &totalNumberOfBondedInteractions, &bSumEkinhOld,
                                 (bGStat ? CGLO_GSTAT : 0) | (bCalcEner ? CGLO_ENERGY : 0)
                                         | (bTemp ? CGLO_TEMPERATURE : 0) | (bPres ? CGLO_PRESSURE : 0)
@@ -1064,7 +1064,7 @@ void gmx::LegacySimulator::do_md()
                     compute_globals(gstat, cr, ir, fr, ekind, state->x.rvec_array(),
                                     state->v.rvec_array(), state->box, state->lambda[efptVDW],
                                     mdatoms, nrnb, &vcm, wcycle, enerd, nullptr, nullptr, nullptr,
-                                    nullptr, mu_tot, constr, &nullSignaller, state->box, nullptr,
+                                    nullptr, constr, &nullSignaller, state->box, nullptr,
                                     &bSumEkinhOld, CGLO_GSTAT | CGLO_TEMPERATURE);
                     wallcycle_start(wcycle, ewcUPDATE);
                 }
@@ -1313,7 +1313,7 @@ void gmx::LegacySimulator::do_md()
             /* just compute the kinetic energy at the half step to perform a trotter step */
             compute_globals(gstat, cr, ir, fr, ekind, state->x.rvec_array(), state->v.rvec_array(),
                             state->box, state->lambda[efptVDW], mdatoms, nrnb, &vcm, wcycle, enerd,
-                            force_vir, shake_vir, total_vir, pres, mu_tot, constr, &nullSignaller, lastbox,
+                            force_vir, shake_vir, total_vir, pres, constr, &nullSignaller, lastbox,
                             nullptr, &bSumEkinhOld, (bGStat ? CGLO_GSTAT : 0) | CGLO_TEMPERATURE);
             wallcycle_start(wcycle, ewcUPDATE);
             trotter_update(ir, step, ekind, enerd, state, total_vir, mdatoms, &MassQ, trotter_seq, ettTSEQ4);
@@ -1402,7 +1402,7 @@ void gmx::LegacySimulator::do_md()
                 compute_globals(
                         gstat, cr, ir, fr, ekind, state->x.rvec_array(), state->v.rvec_array(),
                         state->box, state->lambda[efptVDW], mdatoms, nrnb, &vcm, wcycle, enerd,
-                        force_vir, shake_vir, total_vir, pres, mu_tot, constr, &signaller, lastbox,
+                        force_vir, shake_vir, total_vir, pres, constr, &signaller, lastbox,
                         &totalNumberOfBondedInteractions, &bSumEkinhOld,
                         (bGStat ? CGLO_GSTAT : 0) | (!EI_VV(ir->eI) && bCalcEner ? CGLO_ENERGY : 0)
                                 | (!EI_VV(ir->eI) && bStopCM ? CGLO_STOPCM : 0)

diff --git a/src/gromacs/mdrun/mimic.cpp b/src/gromacs/mdrun/mimic.cpp
index 5430e6e83ffa1cc00441db5dccd1838d84b8e3e0..a5f484c5a27b6e62e13cd34a49ba2f566b90f0de 100644 (file)
--- a/src/gromacs/mdrun/mimic.cpp
+++ b/src/gromacs/mdrun/mimic.cpp
@@ -300,8 +300,8 @@ void gmx::LegacySimulator::do_mimic()
         t_vcm* vcm          = nullptr;
         compute_globals(gstat, cr, ir, fr, ekind, state->x.rvec_array(), state->v.rvec_array(),
                         state->box, state->lambda[efptVDW], mdatoms, nrnb, vcm, nullptr, enerd,
-                        force_vir, shake_vir, total_vir, pres, mu_tot, constr, &nullSignaller,
-                        state->box, &totalNumberOfBondedInteractions, &bSumEkinhOld, cglo_flags);
+                        force_vir, shake_vir, total_vir, pres, constr, &nullSignaller, state->box,
+                        &totalNumberOfBondedInteractions, &bSumEkinhOld, cglo_flags);
     }
     checkNumberOfBondedInteractions(mdlog, cr, totalNumberOfBondedInteractions, top_global, &top,
                                     state->x.rvec_array(), state->box,
@@ -487,8 +487,8 @@ void gmx::LegacySimulator::do_mimic()
 
             compute_globals(gstat, cr, ir, fr, ekind, state->x.rvec_array(), state->v.rvec_array(),
                             state->box, state->lambda[efptVDW], mdatoms, nrnb, vcm, wcycle, enerd,
-                            nullptr, nullptr, nullptr, nullptr, mu_tot, constr, &signaller,
-                            state->box, &totalNumberOfBondedInteractions, &bSumEkinhOld,
+                            nullptr, nullptr, nullptr, nullptr, constr, &signaller, state->box,
+                            &totalNumberOfBondedInteractions, &bSumEkinhOld,
                             CGLO_GSTAT | CGLO_ENERGY
                                     | (shouldCheckNumberOfBondedInteractions ? CGLO_CHECK_NUMBER_OF_BONDED_INTERACTIONS
                                                                              : 0));

diff --git a/src/gromacs/mdrun/minimize.cpp b/src/gromacs/mdrun/minimize.cpp
index 64da82baacff911034f4cecd9cf3da12b1987ee5..1346b7295dc101fad8973b5d9bc4d3aafdfdcbf6 100644 (file)
--- a/src/gromacs/mdrun/minimize.cpp
+++ b/src/gromacs/mdrun/minimize.cpp
@@ -864,8 +864,8 @@ void EnergyEvaluator::run(em_state_t* ems, rvec mu_tot, tensor vir, tensor pres,
     {
         wallcycle_start(wcycle, ewcMoveE);
 
-        global_stat(gstat, cr, enerd, force_vir, shake_vir, mu_tot, inputrec, nullptr, nullptr, nullptr,
-                    1, &terminate, nullptr, FALSE, CGLO_ENERGY | CGLO_PRESSURE | CGLO_CONSTRAINT);
+        global_stat(gstat, cr, enerd, force_vir, shake_vir, inputrec, nullptr, nullptr, nullptr, 1,
+                    &terminate, nullptr, FALSE, CGLO_ENERGY | CGLO_PRESSURE | CGLO_CONSTRAINT);
 
         wallcycle_stop(wcycle, ewcMoveE);
     }

diff --git a/src/gromacs/mdrun/rerun.cpp b/src/gromacs/mdrun/rerun.cpp
index c5e3fcf0b25490e137ccac6b26bc0223c1fef121..482fca7461cec98776cb9dfb9403ff8ee1b87e84 100644 (file)
--- a/src/gromacs/mdrun/rerun.cpp
+++ b/src/gromacs/mdrun/rerun.cpp
@@ -375,8 +375,8 @@ void gmx::LegacySimulator::do_rerun()
         t_vcm* vcm          = nullptr;
         compute_globals(gstat, cr, ir, fr, ekind, state->x.rvec_array(), state->v.rvec_array(),
                         state->box, state->lambda[efptVDW], mdatoms, nrnb, vcm, nullptr, enerd,
-                        force_vir, shake_vir, total_vir, pres, mu_tot, constr, &nullSignaller,
-                        state->box, &totalNumberOfBondedInteractions, &bSumEkinhOld, cglo_flags);
+                        force_vir, shake_vir, total_vir, pres, constr, &nullSignaller, state->box,
+                        &totalNumberOfBondedInteractions, &bSumEkinhOld, cglo_flags);
     }
     checkNumberOfBondedInteractions(mdlog, cr, totalNumberOfBondedInteractions, top_global, &top,
                                     state->x.rvec_array(), state->box,
@@ -619,8 +619,8 @@ void gmx::LegacySimulator::do_rerun()
 
             compute_globals(gstat, cr, ir, fr, ekind, state->x.rvec_array(), state->v.rvec_array(),
                             state->box, state->lambda[efptVDW], mdatoms, nrnb, vcm, wcycle, enerd,
-                            force_vir, shake_vir, total_vir, pres, mu_tot, constr, &signaller,
-                            state->box, &totalNumberOfBondedInteractions, &bSumEkinhOld,
+                            force_vir, shake_vir, total_vir, pres, constr, &signaller, state->box,
+                            &totalNumberOfBondedInteractions, &bSumEkinhOld,
                             CGLO_GSTAT | CGLO_ENERGY
                                     | (shouldCheckNumberOfBondedInteractions ? CGLO_CHECK_NUMBER_OF_BONDED_INTERACTIONS
                                                                              : 0));

diff --git a/src/gromacs/modularsimulator/computeglobalselement.cpp b/src/gromacs/modularsimulator/computeglobalselement.cpp
index cc1cfe1c4d64c658a55d46ddc6425dbf5ab9ed68..c60a9f5f684294f8c97ac7f5abd25b9180e6d60c 100644 (file)
--- a/src/gromacs/modularsimulator/computeglobalselement.cpp
+++ b/src/gromacs/modularsimulator/computeglobalselement.cpp
@@ -298,7 +298,7 @@ void ComputeGlobalsElement<algorithm>::compute(gmx::Step            step,
                     mdAtoms_->mdatoms(), nrnb_, &vcm_, step != -1 ? wcycle_ : nullptr,
                     energyElement_->enerdata(), energyElement_->forceVirial(step),
                     energyElement_->constraintVirial(step), energyElement_->totalVirial(step),
-                    energyElement_->pressure(step), energyElement_->muTot(), constr_, signaller, lastbox,
+                    energyElement_->pressure(step), constr_, signaller, lastbox,
                     &totalNumberOfBondedInteractions_, energyElement_->needToSumEkinhOld(), flags);
     checkNumberOfBondedInteractions(mdlog_, cr_, totalNumberOfBondedInteractions_, top_global_,
                                     localTopology_, x, box, &shouldCheckNumberOfBondedInteractions_);