Changeset 08cc62 for src/Jobs

Timestamp:

Nov 16, 2012, 2:13:47 PM (12 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_FitFragmentPartialChargesAction, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Added_ParseSaveFragmentResults, AddingActions_SaveParseParticleParameters, 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_BoundInBox_CenterInBox_MoleculeActions, 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, ImplicitCharges, 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:

17fcbe7

Parents:

16b4fe

git-author:

Frederik Heber <heber@…> (08/06/12 17:19:45)

git-committer:

Frederik Heber <heber@…> (11/16/12 14:13:47)

Message:

DEBUG: Modified printing of summed grid charge and grid potential.

• now we use comm::GlobalSumRoot().

File:

• src/Jobs/InterfaceVMGJob.cpp (modified) (2 diffs)

src/Jobs/InterfaceVMGJob.cpp

@@ -180 +180 @@
   assert( sample_iter == sampled_input.end() );
 
-  Grid::iterator grid_iter;
   double charge_sum = 0.0;
-  for (grid_iter=grid.Iterators().Local().Begin(); grid_iter!=grid.Iterators().Local().End(); ++grid_iter)
+  for (Grid::iterator grid_iter = grid.Iterators().Local().Begin();
+      grid_iter != grid.Iterators().Local().End();
+      ++grid_iter)
     charge_sum += grid.GetVal(*grid_iter);
-//  charge_sum = MG::GetComm()->GlobalSum(charge_sum);
-//  comm.PrintStringOnce("Grid charge sum: %e", charge_sum);
-  std::cout << "Grid charge sum: " << charge_sum << std::endl;
+  charge_sum = MG::GetComm()->GlobalSum(charge_sum);
+  MG::GetComm()->PrintStringOnce("Grid charge sum: %e", charge_sum);
 
   // print input grid to vtk
@@ -216 +216 @@
   for (grid_iter=grid.Iterators().Local().Begin(); grid_iter!=grid.Iterators().Local().End(); ++grid_iter)
     potential_sum += grid.GetVal(*grid_iter);
-//  charge_sum = MG::GetComm()->GlobalSum(potential_sum);
-//  comm.PrintStringOnce("Grid potential sum: %e", potential_sum);
-  std::cout << "Grid potential sum: " << potential_sum << std::endl;
+  potential_sum = comm->GlobalSum(potential_sum);
+  comm->PrintStringOnce("Grid potential sum: %e", potential_sum);
 
   //Particle::CommMPI& comm = *dynamic_cast<Particle::CommMPI*>(MG::GetComm());