Changeset f0dea0 for src

Timestamp:

May 18, 2016, 9:55:42 PM (9 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_FitFragmentPartialChargesAction, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Added_ParseSaveFragmentResults, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_ParticleName_to_Atom, Adding_StructOpt_integration_tests, AtomFragments, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.5.4, Candidate_v1.6.0, Candidate_v1.6.1, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, CombiningParticlePotentialParsing, Combining_Subpackages, Debian_Package_split, Debian_package_split_molecuildergui_only, Disabling_MemDebug, Docu_Python_wait, EmpiricalPotential_contain_HomologyGraph, EmpiricalPotential_contain_HomologyGraph_documentation, Enable_parallel_make_install, Enhance_userguide, Enhanced_StructuralOptimization, Enhanced_StructuralOptimization_continued, Example_ManyWaysToTranslateAtom, Exclude_Hydrogens_annealWithBondGraph, FitPartialCharges_GlobalError, Fix_ChargeSampling_PBC, Fix_ChronosMutex, Fix_FitPartialCharges, Fix_FitPotential_needs_atomicnumbers, Fix_ForceAnnealing, Fix_IndependentFragmentGrids, Fix_ParseParticles, Fix_ParseParticles_split_forward_backward_Actions, Fix_PopActions, Fix_QtFragmentList_sorted_selection, Fix_Restrictedkeyset_FragmentMolecule, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, Fix_fitting_potentials, Fixes, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, FragmentAction_writes_AtomFragments, FragmentMolecule_checks_bonddegrees, GeometryObjects, Gui_Fixes, Gui_displays_atomic_force_velocity, IndependentFragmentGrids, IndependentFragmentGrids_IndividualZeroInstances, IndependentFragmentGrids_IntegrationTest, IndependentFragmentGrids_Sole_NN_Calculation, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, MoreRobust_FragmentAutomation, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PdbParser_setsAtomName, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, Rewrite_FitPartialCharges, RotateToPrincipalAxisSystem_UndoRedo, SaturateAtoms_findBestMatching, SaturateAtoms_singleDegree, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, Switchable_LogView, ThirdParty_MPQC_rebuilt_buildsystem, TrajectoryDependenant_MaxOrder, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, TremoloParser_setsAtomName, Ubuntu_1604_changes, stable

Children:

7debff

Parents:

9ff818

git-author:

Frederik Heber <heber@…> (03/03/16 18:12:03)

git-committer:

Frederik Heber <heber@…> (05/18/16 21:55:42)

Message:

FragmentationAutomationAction checks FragmentResults for non-zero exit status.

• action fails in this case and the respective job is listed with reached and required precision.

File:

• src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) (8 diffs)

src/Actions/FragmentationAction/FragmentationAutomationAction.cpp

@@ -114 +114 @@
 }
 
+template <class ResultClass>
+std::pair<double, double> getResiduals(const ResultClass &_result)
+{ return std::pair<double, double>(0.,0.); }
+
+std::pair<double, double> getResiduals(const MPQCData &_result)
+{ return std::make_pair(_result.accuracy, _result.desired_accuracy); }
+
+std::pair<double, double> getResiduals(const VMGData &_result)
+{ return std::make_pair(_result.relative_residual, _result.precision); }
+
+template <class ResultClass>
+bool checkResults(const typename std::map<JobId_t, ResultClass> &_results)
+{
+  bool result = true;
+  for (typename std::map<JobId_t, ResultClass>::const_iterator iter = _results.begin();
+      iter != _results.end(); ++iter) {
+    std::pair<double, double> residuals = getResiduals(iter->second);
+    if (residuals.second != 0.) {
+      if (residuals.first >= residuals.second) {
+        ELOG(1, "Fragment Job " << iter->first << " converged to " << residuals.first
+            << " instead of " << residuals.second);
+        result = false;
+      }
+    } else {
+      LOG(4, "DEBUG: Not checking accuracy because desired precision not given.");
+    }
+  }
+  return result;
+}
+
 ActionState::ptr FragmentationFragmentationAutomationAction::performCall() {
   boost::asio::io_service io_service;
@@ -165 +195 @@
 
     mpqccontroller.getResults(shortrangedata);
-    if (mpqccontroller.getExitflag() != 0)
-      return Action::failure;
+    if (!checkResults(shortrangedata)) {
+      ELOG(1, "At least one of the fragments' energy could not be properly minimized.");
+      return Action::failure;
+    }
+    if (mpqccontroller.getExitflag() != 0) {
+      ELOG(1, "MPQCCommandFragmentController returned non-zero exit flag.");
+      return Action::failure;
+    }
 
     Exitflag += mpqccontroller.getExitflag();
@@ -196 +232 @@
     mpqccontroller.run();
     stop();
-    if (mpqccontroller.getExitflag() != 0)
-      return Action::failure;
+    if (mpqccontroller.getExitflag() != 0) {
+      ELOG(1, "MPQCCommandFragmentController returned non-zero exit flag before getting results.");
+      return Action::failure;
+    }
 
     // get back the results and place them in shortrangedata
@@ -204 +242 @@
         "FragmentationFragmentationAutomationAction::performCall() - number of converted results "
         +toString(shortrangedata.size())+" and number of jobs "+toString(NumberJobs)+ " differ.");
-    if (mpqccontroller.getExitflag() != 0)
-      return Action::failure;
+    if (!checkResults(shortrangedata)) {
+      ELOG(1, "At least one of the fragments' energy could not be properly minimized.");
+      return Action::failure;
+    }
+    if (mpqccontroller.getExitflag() != 0) {
+      ELOG(1, "MPQCCommandFragmentController returned non-zero exit flag after getting results.");
+      return Action::failure;
+    }
 
     Exitflag += mpqccontroller.getExitflag();
@@ -245 +289 @@
     const size_t NoJobs = shortrangedata.size()+full_sample.size();
     vmgcontroller.requestIds(2*NoJobs);
-    if (vmgcontroller.getExitflag() != 0)
-      return Action::failure;
+    if (vmgcontroller.getExitflag() != 0) {
+      ELOG(1, "VMGFragmentController returned non-zero exit flag on requesting long-range ids.");
+      return Action::failure;
+    }
 
     // Phase Five a: create VMGJobs for electronic charge distribution
@@ -269 +315 @@
     // Phase Six a: calculate result
     vmgcontroller.waitforResults(NoJobs);
-    if (vmgcontroller.getExitflag() != 0)
-      return Action::failure;
+    if (vmgcontroller.getExitflag() != 0) {
+      ELOG(1, "VMGFragmentController returned non-zero exit flag before getting results.");
+      return Action::failure;
+    }
     vmgcontroller.getResults(longrangedata);
     ASSERT( NoJobs == longrangedata.size(),
@@ -276 +324 @@
         +toString(full_sample.size())+"="+toString(NoJobs)
         +" and first VMGresults "+toString(longrangedata.size())+" don't match.");
+    if (!checkResults(longrangedata)) {
+      ELOG(1, "At least one of the fragments' electronic long-range potential could not be properly minimized.");
+      return Action::failure;
+    }
     Exitflag += vmgcontroller.getExitflag();
 
@@ -308 +360 @@
           +toString(full_sample.size())+"="+toString(NoJobs)
           +" and second VMGresults "+toString(longrangedata_both.size())+" don't match.");
-      if (vmgcontroller.getExitflag() != 0)
+      if (!checkResults(longrangedata_both)) {
+        ELOG(1, "At least one of the fragments' nuclei long-range potential could not be properly minimized.");
         return Action::failure;
+      }
+      if (vmgcontroller.getExitflag() != 0) {
+        ELOG(1, "VMGFragmentController returned non-zero exit flag after getting results.");
+        return Action::failure;
+      }
       Exitflag += vmgcontroller.getExitflag();