Changeset 6e73f5 for src/Jobs

Timestamp:

Oct 13, 2015, 8:12:54 PM (9 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:

00d815

Parents:

ff347f

git-author:

Frederik Heber <heber@…> (10/25/14 22:01:51)

git-committer:

Frederik Heber <heber@…> (10/13/15 20:12:54)

Message:

Added debugging changes to InterfaceVMGJob on force summation.

File:

• src/Jobs/InterfaceVMGJob.cpp (modified) (3 diffs)

src/Jobs/InterfaceVMGJob.cpp

@@ -332 +332 @@
       }
 
+  const vmg_int& num_particles_local = factory.GetObjectStorageVal<vmg_int>("PARTICLE_NUM_LOCAL");
+
   /* Remove average force term */
   if (!particles.empty()) {
@@ -337 +339 @@
     for (std::list<Particle::Particle>::const_iterator iter=particles.begin(); iter!=particles.end(); ++iter)
       average_force += iter->Charge() * iter->Field();
-    const vmg_int& npl = MG::GetFactory().GetObjectStorageVal<vmg_int>("PARTICLE_NUM_LOCAL");
-    const vmg_int num_particles_global = comm.GlobalSum(npl);
-    average_force /= num_particles_global;
+    const vmg_int num_particles_global = comm.GlobalSum(num_particles_local);
+    average_force /= (double)num_particles_local;
     comm.GlobalSumArray(average_force.vec(), 3);
     for (std::list<Particle::Particle>::iterator iter=particles.begin(); iter!=particles.end(); ++iter)
       iter->Field() -= average_force / iter->Charge();
+    comm.PrintOnce(Debug, "Average force term is:         %e %e %e", average_force[0], average_force[1], average_force[2]);
   }
 
@@ -348 +350 @@
 
   vmg_float* q = factory.GetObjectStorageArray<vmg_float>("PARTICLE_CHARGE_ARRAY");
-  const vmg_int& num_particles_local = factory.GetObjectStorageVal<vmg_int>("PARTICLE_NUM_LOCAL");
   const vmg_float* p = factory.GetObjectStorageArray<vmg_float>("PARTICLE_POTENTIAL_ARRAY");
   const vmg_float* f = factory.GetObjectStorageArray<vmg_float>("PARTICLE_FIELD_ARRAY");
 
   // extract forces
-  {
+  if (!particles.empty()) {
+    comm.PrintOnce(Debug, "1st force vector:        %e %e %e", f[0], f[1], f[2]);
     size_t index = 0;
     returndata.forces.resize(