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/PBC
Files:
2 edited

Legend:

Unmodified
Added
Removed

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

    r6531a7 rd29b31  
    11level   electron_longrange      electron_shortrange     mixed_longrange mixed_shortrange        nuclei_longrange        nuclei_shortrange       total_longrange total_shortrange
     21       212.671318      118.1516779     -152.0727576    -129.3670455    91.37384208     71.17947195     -0.1003552059   -69.40294126
    232       43.48108774     164.7172068     -42.83092933    -180.0753376    42.23805004     120.315264      0.05727911151   -75.11820443
    343       15.48947992     192.179765      -14.95016983    -207.9378282    14.34846394     148.2048501     -0.06239581142  -75.49104123

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

    r6531a7 rd29b31  
    11level   times_total_walltime    times_total_cputime     times_gather_walltime   times_gather_cputime
    2 1       2.301470041     1.128074        0.6682906151    0.308021
    3 2       9.544531107     8.124511        1.878651142     1.504096
    4 3       35.93195128     32.918061       5.838322163     4.572287
    5 4       110.7445424     78.052882       11.53432417     10.136635
    6 5       190.4293616     138.244642      18.10240412     16.701045
    7 6       249.0894706     186.039629      23.3723321      21.969374
     21       1.167790174     1.072069        0.2870519161    0.28402
     32       12.62667298     8.472531        2.097025633     1.5481
     43       54.72171807     34.350148       6.741970539     4.768301
     54       115.0651662     79.312958       15.90906644     10.484659
     65       201.0846794     141.096818      23.31279659     17.741112
     76       265.8467023     194.184136      29.82198358     24.245519
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