Changeset 9ff818 for src/Jobs

Timestamp:

May 18, 2016, 9:55:40 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:

f0dea0

Parents:

a9099d

git-author:

Frederik Heber <heber@…> (03/03/16 00:09:17)

git-committer:

Frederik Heber <heber@…> (05/18/16 21:55:40)

Message:

MPQCJob and VMGJob contain reached and desired accuracy.

• both set exitflag to 1 if desired accuracy has not been reached.

Location:

src/Jobs

Files:

• InterfaceVMGJob.cpp (modified) (1 diff)
• MPQCJob.cpp (modified) (2 diffs)
• VMGJob.cpp (modified) (2 diffs)

src/Jobs/InterfaceVMGJob.cpp

@@ -395 +395 @@
   returndata.nuclei_long = e_long;
   returndata.electron_long = e_long;
+
+  // calculate residual
+  const vmg_float& res = factory.GetObjectStorageVal<vmg_float>("RESIDUAL");
+  const vmg_float& init_res = factory.GetObjectStorageVal<vmg_float>("INITIAL_RESIDUAL");
+  const vmg_float& precision = factory.GetObjectStorageVal<vmg_float>("PRECISION");
+  const vmg_float rel_res = (init_res != 0.) ? std::fabs(res / init_res) : 0.;
+  returndata.precision = precision;
+  returndata.relative_residual = rel_res;
 }

src/Jobs/MPQCJob.cpp

@@ -47 +47 @@
 
 #include "CodePatterns/Assert.hpp"
+#include "CodePatterns/Log.hpp"
 
 
@@ -84 +85 @@
   // create the result
   FragmentResult::ptr ptr( new FragmentResult(getId(), returnstream.str()) );
+  if (data.desired_accuracy != 0.) {
+    ptr->exitflag = data.accuracy < data.desired_accuracy ? 0 : 1;
+    if (ptr->exitflag != 0)
+      ELOG(1, "Job #" << ptr->getId() << " failed to reach desired accuracy.");
+  } else {
+    LOG(3, "INFO: No precision returned from MPQC job, not checking.");
+  }
 
   return ptr;

src/Jobs/VMGJob.cpp

@@ -80 +80 @@
 
 #include "CodePatterns/Assert.hpp"
+#include "CodePatterns/Log.hpp"
 
 using namespace VMG;
@@ -199 +200 @@
 
   FragmentResult::ptr ptr( new FragmentResult(getId(), returnstream.str()) );
+  if (returndata.precision != 0.) {
+    ptr->exitflag = returndata.relative_residual < returndata.precision ? 0 : 1;
+    if (ptr->exitflag != 0)
+      ELOG(1, "Job #" << ptr->getId() << " failed to reach desired accuracy.");
+  } else {
+    LOG(3, "INFO: No precision returned from VMG job, not checking.");
+  }
 
   /*