Changeset 7debff for src

Timestamp:

May 18, 2016, 9:56:59 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:

b0bc13

Parents:

f0dea0

git-author:

Frederik Heber <heber@…> (03/04/16 14:32:54)

git-committer:

Frederik Heber <heber@…> (05/18/16 21:56:59)

Message:

VMGData additionally stores absolute residual.

• we check for absolute residual to be less than 1e-5 in any case, otherwise issue a warning.
• either relative or absolute residual must be less than precision. This is the check used by vmg. Otherwise we may get false failed convergence warnings because not relative but absolute residual reached precision threshold.

Location:

src

Files:

• Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) (1 diff)
• Fragmentation/Summation/Containers/VMGData.cpp (modified) (3 diffs)
• Fragmentation/Summation/Containers/VMGData.hpp (modified) (2 diffs)
• Jobs/InterfaceVMGJob.cpp (modified) (1 diff)
• Jobs/VMGJob.cpp (modified) (1 diff)

src/Actions/FragmentationAction/FragmentationAutomationAction.cpp

@@ -122 +122 @@
 
 std::pair<double, double> getResiduals(const VMGData &_result)
-{ return std::make_pair(_result.relative_residual, _result.precision); }
+{
+  // sensibility check on absolute residual
+  if (_result.residual > 1e-5)
+    ELOG(2, "Encountered absolute residual greater than 1e-5: " << _result.residual);
+  // take smaller value of the two as just one of them needs to be less than precision
+  const double residual = std::min(_result.relative_residual, _result.residual);
+  return std::make_pair(residual, _result.precision);
+}
 
 template <class ResultClass>

src/Fragmentation/Summation/Containers/VMGData.cpp

@@ -47 +47 @@
   hasForces(false),
   relative_residual(0.),
+  residual(0.),
   precision(0.)
 {}
@@ -55 +56 @@
     hasForces(false),
     relative_residual(0.),
+    residual(0.),
     precision(0.)
 {}
@@ -63 +65 @@
   ost << "Electron long-Range energy: " << data.electron_long << std::endl;
   ost << "Nuclei long-Range forces: " << data.forces << std::endl;
+  ost << "Residual: " << data.residual << std::endl;
   ost << "Relative residual: " << data.relative_residual << std::endl;
   ost << "Desired precision: " << data.precision << std::endl;

src/Fragmentation/Summation/Containers/VMGData.hpp

@@ -57 +57 @@
   //!> relative residual
   double relative_residual;
+  //!> absolute residual
+  double residual;
   //!> desired precision
   double precision;
@@ -79 +81 @@
     if (version > 3) {
       ar & relative_residual;
+      ar & residual;
       ar & precision;
     }

src/Jobs/InterfaceVMGJob.cpp

@@ -402 +402 @@
   const vmg_float rel_res = (init_res != 0.) ? std::fabs(res / init_res) : 0.;
   returndata.precision = precision;
+  returndata.residual = res;
   returndata.relative_residual = rel_res;
 }

src/Jobs/VMGJob.cpp

@@ -201 +201 @@
   FragmentResult::ptr ptr( new FragmentResult(getId(), returnstream.str()) );
   if (returndata.precision != 0.) {
-    ptr->exitflag = returndata.relative_residual < returndata.precision ? 0 : 1;
+    ptr->exitflag =
+        ((returndata.relative_residual < returndata.precision)
+        || (returndata.residual < returndata.precision)) ? 0 : 1;
     if (ptr->exitflag != 0)
       ELOG(1, "Job #" << ptr->getId() << " failed to reach desired accuracy.");