Make bonded interaction checking more robust (modular simulator)

Choice on whether the number of bonded interactions should be checked
during calls to the ComputeGlobalsElement used to be done at scheduling
time. This works in the current setup, as domain decomposition (which
might require such a check) is always done right before scheduling.
As this check is requested through callbacks, it is however more robust
to decide whether to perform this test at run time, not at scheduling
time. This commit switches to this more robust behavior.

Change-Id: I2c54bf0152e185c10d582cf0f06ecfc911c6c68b

diff --git a/src/gromacs/modularsimulator/computeglobalselement.cpp b/src/gromacs/modularsimulator/computeglobalselement.cpp
index 6ba52b81444d932db60772cc7fb69151a85eda27..6a3bcc55e745deb8c8011e00d25ccf2223b3d2a6 100644 (file)
--- a/src/gromacs/modularsimulator/computeglobalselement.cpp
+++ b/src/gromacs/modularsimulator/computeglobalselement.cpp
@@ -139,10 +139,7 @@ void ComputeGlobalsElement<algorithm>::elementSetup()
         inc_nrnb(nrnb_, eNR_STOPCM, mdAtoms_->mdatoms()->homenr);
     }
 
-    unsigned int cglo_flags =
-            (CGLO_TEMPERATURE | CGLO_GSTAT
-             | (shouldCheckNumberOfBondedInteractions_ ? CGLO_CHECK_NUMBER_OF_BONDED_INTERACTIONS : 0)
-             | (hasReadEkinState_ ? CGLO_READEKIN : 0));
+    unsigned int cglo_flags = (CGLO_TEMPERATURE | CGLO_GSTAT | (hasReadEkinState_ ? CGLO_READEKIN : 0));
 
     if (algorithm == ComputeGlobalsAlgorithm::VelocityVerlet)
     {
@@ -188,10 +185,9 @@ void ComputeGlobalsElement<algorithm>::scheduleTask(Step step,
         }
 
         const bool doEnergy = step == energyReductionStep_;
-        int        flags =
-                (needGlobalReduction ? CGLO_GSTAT : 0) | (doEnergy ? CGLO_ENERGY : 0)
-                | (needComReduction ? CGLO_STOPCM : 0) | CGLO_TEMPERATURE | CGLO_PRESSURE | CGLO_CONSTRAINT
-                | (shouldCheckNumberOfBondedInteractions_ ? CGLO_CHECK_NUMBER_OF_BONDED_INTERACTIONS : 0);
+        int        flags    = (needGlobalReduction ? CGLO_GSTAT : 0) | (doEnergy ? CGLO_ENERGY : 0)
+                    | (needComReduction ? CGLO_STOPCM : 0) | CGLO_TEMPERATURE | CGLO_PRESSURE
+                    | CGLO_CONSTRAINT;
 
         // Since we're already communicating at this step, we
         // can propagate intra-simulation signals. Note that
@@ -233,10 +229,7 @@ void ComputeGlobalsElement<algorithm>::scheduleTask(Step step,
 
             int flags = (needGlobalReduction ? CGLO_GSTAT : 0) | (doEnergy ? CGLO_ENERGY : 0)
                         | (doTemperature ? CGLO_TEMPERATURE : 0) | CGLO_PRESSURE | CGLO_CONSTRAINT
-                        | (needComReduction ? CGLO_STOPCM : 0)
-                        | (shouldCheckNumberOfBondedInteractions_ ? CGLO_CHECK_NUMBER_OF_BONDED_INTERACTIONS
-                                                                  : 0)
-                        | CGLO_SCALEEKIN;
+                        | (needComReduction ? CGLO_STOPCM : 0) | CGLO_SCALEEKIN;
 
             (*registerRunFunction)(std::make_unique<SimulatorRunFunction>(
                     [this, step, flags]() { compute(step, flags, nullSignaller_.get(), false); }));
@@ -252,9 +245,7 @@ void ComputeGlobalsElement<algorithm>::scheduleTask(Step step,
             {
                 return;
             }
-            int flags = CGLO_GSTAT | CGLO_CONSTRAINT
-                        | (shouldCheckNumberOfBondedInteractions_ ? CGLO_CHECK_NUMBER_OF_BONDED_INTERACTIONS
-                                                                  : 0);
+            int flags = CGLO_GSTAT | CGLO_CONSTRAINT;
 
             // Since we're already communicating at this step, we
             // can propagate intra-simulation signals. Note that
@@ -293,12 +284,13 @@ void ComputeGlobalsElement<algorithm>::compute(gmx::Step            step,
                                    ? freeEnergyPerturbationElement_->constLambdaView()[efptVDW]
                                    : 0;
 
-    compute_globals(gstat_, cr_, inputrec_, fr_, energyElement_->ekindata(), x, v, box, vdwLambda,
-                    mdAtoms_->mdatoms(), nrnb_, &vcm_, step != -1 ? wcycle_ : nullptr,
-                    energyElement_->enerdata(), energyElement_->forceVirial(step),
-                    energyElement_->constraintVirial(step), energyElement_->totalVirial(step),
-                    energyElement_->pressure(step), constr_, signaller, lastbox,
-                    &totalNumberOfBondedInteractions_, energyElement_->needToSumEkinhOld(), flags);
+    compute_globals(
+            gstat_, cr_, inputrec_, fr_, energyElement_->ekindata(), x, v, box, vdwLambda,
+            mdAtoms_->mdatoms(), nrnb_, &vcm_, step != -1 ? wcycle_ : nullptr, energyElement_->enerdata(),
+            energyElement_->forceVirial(step), energyElement_->constraintVirial(step),
+            energyElement_->totalVirial(step), energyElement_->pressure(step), constr_, signaller,
+            lastbox, &totalNumberOfBondedInteractions_, energyElement_->needToSumEkinhOld(),
+            flags | (shouldCheckNumberOfBondedInteractions_ ? CGLO_CHECK_NUMBER_OF_BONDED_INTERACTIONS : 0));
     checkNumberOfBondedInteractions(mdlog_, cr_, totalNumberOfBondedInteractions_, top_global_,
                                     localTopology_, x, box, &shouldCheckNumberOfBondedInteractions_);
     if (flags & CGLO_STOPCM && !isInit)