Add lambda state to dhdl.xvg with AWH fep

[alexxy/gromacs.git] / src / gromacs / mdrun / rerun.cpp

diff --git a/src/gromacs/mdrun/rerun.cpp b/src/gromacs/mdrun/rerun.cpp
index d383df413b34d5ab258c89f42eb89c67ed73946d..3b39e7a6bbb7bafebfc5acb08892165944feb079 100644 (file)
--- a/src/gromacs/mdrun/rerun.cpp
+++ b/src/gromacs/mdrun/rerun.cpp
@@ -319,7 +319,7 @@ void gmx::LegacySimulator::do_rerun()
                                  top_global,
                                  constr ? constr->numFlexibleConstraints() : 0,
                                  ir->nstcalcenergy,
-                                 DOMAINDECOMP(cr),
+                                 haveDDAtomOrdering(*cr),
                                  runScheduleWork->simulationWork.useGpuPme);
 
     {
@@ -330,7 +330,7 @@ void gmx::LegacySimulator::do_rerun()
         }
     }
 
-    if (DOMAINDECOMP(cr))
+    if (haveDDAtomOrdering(*cr))
     {
         // Local state only becomes valid now.
         dd_init_local_state(*cr->dd, state_global, state);
@@ -406,13 +406,14 @@ void gmx::LegacySimulator::do_rerun()
                         shake_vir,
                         total_vir,
                         pres,
-                        gmx::ArrayRef<real>{},
                         &nullSignaller,
                         state->box,
                         &bSumEkinhOld,
                         cglo_flags,
                         step,
                         &observablesReducer);
+        // Clean up after pre-step use of compute_globals()
+        observablesReducer.markAsReadyToReduce();
     }
 
     if (MASTER(cr))
@@ -563,7 +564,7 @@ void gmx::LegacySimulator::do_rerun()
         if (MASTER(cr))
         {
             const bool constructVsites = ((vsite != nullptr) && mdrunOptions.rerunConstructVsites);
-            if (constructVsites && DOMAINDECOMP(cr))
+            if (constructVsites && haveDDAtomOrdering(*cr))
             {
                 gmx_fatal(FARGS,
                           "Vsite recalculation with -rerun is not implemented with domain "
@@ -575,7 +576,7 @@ void gmx::LegacySimulator::do_rerun()
 
         isLastStep = isLastStep || stopHandler->stoppingAfterCurrentStep(bNS);
 
-        if (DOMAINDECOMP(cr))
+        if (haveDDAtomOrdering(*cr))
         {
             /* Repartition the domain decomposition */
             const bool bMasterState = true;
@@ -753,13 +754,14 @@ void gmx::LegacySimulator::do_rerun()
                             shake_vir,
                             total_vir,
                             pres,
-                            constr != nullptr ? constr->rmsdData() : gmx::ArrayRef<real>{},
                             &signaller,
                             state->box,
                             &bSumEkinhOld,
                             cglo_flags,
                             step,
                             &observablesReducer);
+            // Clean up after pre-step use of compute_globals()
+            observablesReducer.markAsReadyToReduce();
         }
 
         /* Note: this is OK, but there are some numerical precision issues with using the convergence of
@@ -777,7 +779,6 @@ void gmx::LegacySimulator::do_rerun()
                                              mdatoms->tmass,
                                              enerd,
                                              ir->fepvals.get(),
-                                             ir->expandedvals.get(),
                                              state->box,
                                              PTCouplingArrays({ state->boxv,
                                                                 state->nosehoover_xi,
@@ -863,7 +864,7 @@ void gmx::LegacySimulator::do_rerun()
         }
 
         cycles = wallcycle_stop(wcycle, WallCycleCounter::Step);
-        if (DOMAINDECOMP(cr) && wcycle)
+        if (haveDDAtomOrdering(*cr) && wcycle)
         {
             dd_cycles_add(cr->dd, cycles, ddCyclStep);
         }
@@ -874,6 +875,7 @@ void gmx::LegacySimulator::do_rerun()
             step++;
             step_rel++;
         }
+        observablesReducer.markAsReadyToReduce();
     }
     /* End of main MD loop */