Ignore:
Timestamp:
Oct 17, 2013, 7:24:42 AM (11 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:
92f978
Parents:
6531a7
git-author:
Frederik Heber <heber@…> (10/05/13 13:31:14)
git-committer:
Frederik Heber <heber@…> (10/17/13 07:24:42)
Message:

Longrange energy is now also calculated for level 1.

  • level 1 sum is incorrect within a molecule but correct between molecules.
  • TESTFIX: both analysing long range results required new ..LongRangeResults.dat as level 1 full_potential is missing for new summation.
  • TESTFIX: note that only change in O/PBC's .._LongRangeEnergy.dat is additional line for level 1. All other values are exactly the same as must be expected. (and .._Times.dat required replacement, too)
Location:
tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC
Files:
2 edited

Legend:

Unmodified
Added
Removed

  • tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/BondFragment_LongRangeEnergy.dat

    r6531a7 rd29b31  
    11level   electron_longrange      electron_shortrange     mixed_longrange mixed_shortrange        nuclei_longrange        nuclei_shortrange       total_longrange total_shortrange
     21       109.5725464     92.22603035     -28.30834514    -7.086304126    162.6925575     99.95178052     215.6484136     178.0052026
    232       28.06866179     99.63652457     -15.28747868    -14.20166454    88.64196382     174.0023742     86.13566826     245.2355697
    343       19.98115622     107.1708966     -9.539494425    -19.9924897     41.68391179     220.9604262     42.58607916     288.1463434

  • tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/BondFragment_Times.dat

    r6531a7 rd29b31  
    11level   times_total_walltime    times_total_cputime     times_gather_walltime   times_gather_cputime
    2 1       1.800866604     1.068068        0.4446172714    0.288018
    3 2       17.69498158     8.264518        3.215273857     1.524093
    4 3       71.06906772     33.450092       9.781906843     4.652289
    5 4       164.612731      77.580848       20.99871778     10.340643
    6 5       288.9699528     139.52872       28.57174897     17.725105
    7 6       371.0067427     191.623976      34.94310808     24.081502
     21       1.33984971      1.084067        0.2816259861    0.276017
     32       8.656846762     8.252516        1.562124252     1.520096
     43       33.83141065     32.650042       4.851641178     4.704296
     54       76.69231081     74.796676       10.31856132     10.080632
     65       136.7805669     132.8043        16.84387517     16.597039
     76       185.5139627     180.607288      21.99450707     21.749362
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