source: tests/Joiner/BondFragment13/pcp.forces.all@ 88f629

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
Last change on this file since 88f629 was 88f629, checked in by Frederik Heber <heber@…>, 13 years ago

Added initial testset of files for regression test on joiner.
  • Property mode set to 100644
File size: 49.9 KB
RevLine 
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217MeanForce: 0.00583882274549
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229MeanForce: 0.00576277986458
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241MeanForce: 0.00549464406143
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253MeanForce: 0.00539614484999
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277MeanForce: 0.00572819148882
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289MeanForce: 0.00583160466598
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3001 2 5.888377412 4.012700000 3.390000000 -0.0055290223 0.0012708350 0.0008034831
301MeanForce: 0.0057886610906
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313MeanForce: 0.00585808501505
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3200 6 5.888377412 4.642000000 4.280000000 -0.0030160441 0.0008196152 0.0044382074
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325MeanForce: 0.00586598824345
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337MeanForce: 0.00596541890929
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349MeanForce: 0.00573217280619
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3601 2 5.888377412 4.012700000 3.390000000 -0.0047366716 0.0028157940 0.0007555990
361MeanForce: 0.00553032932059
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373MeanForce: 0.00577854444189
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385MeanForce: 0.00582252183172
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3961 2 5.888377412 4.012700000 3.390000000 -0.0055767612 0.0039383940 0.0006470202
397MeanForce: 0.00511482546473
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4030 5 5.888377412 4.642000000 2.500000000 -0.0030441247 0.0002226641 -0.0039231033
4040 6 5.888377412 4.642000000 4.280000000 -0.0029697200 0.0006270508 0.0041672486
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409MeanForce: 0.00583516109295
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4201 2 5.888377412 4.012700000 3.390000000 -0.0067900967 0.0057418162 0.0007289616
421MeanForce: 0.00589610641093
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517MeanForce: 0.00559312945394
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529MeanForce: 0.00584558237141
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553MeanForce: 0.00623587091663
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589MeanForce: 0.00583132216033
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6540 4 2.500000000 3.383382746 3.390000000 0.0011030654 -0.0055782781 0.0001270509
6550 5 5.888377412 4.642000000 2.500000000 -0.0032019174 0.0011661497 -0.0052164015
6560 6 5.888377412 4.642000000 4.280000000 -0.0033706708 0.0008088666 0.0045587352
6570 7 6.778354824 3.383382746 3.390000000 -0.0000511188 -0.0067874487 -0.0001711965
6581 0 4.639177412 3.129300000 3.390000000 -0.0016938583 0.0031686752 0.0004321615
6591 1 3.389977412 4.012700000 3.390000000 0.0055707243 -0.0005734236 0.0001514542
6601 2 5.888377412 4.012700000 3.390000000 -0.0049663932 0.0035475459 0.0007778680
661MeanForce: 0.00589057283204
6620 0 4.639177412 2.500000000 4.280000000 0.0000623899 0.0005248881 0.0058799079
6630 1 4.639177412 2.500000000 2.500000000 0.0000397612 0.0002794451 -0.0062494882
6640 2 3.389977412 4.642000000 4.280000000 0.0031051893 0.0010878257 0.0046871763
6650 3 3.389977412 4.642000000 2.500000000 0.0031219143 0.0011901564 -0.0046056912
6660 4 2.500000000 3.383382746 3.390000000 0.0007065717 -0.0063720399 0.0001363060
6670 5 5.888377412 4.642000000 2.500000000 -0.0032217085 0.0011045345 -0.0043872956
6680 6 5.888377412 4.642000000 4.280000000 -0.0029624704 -0.0001571015 0.0028365494
6690 7 6.778354824 3.383382746 3.390000000 -0.0001005475 -0.0069098672 0.0002902854
6701 0 4.639177412 3.129300000 3.390000000 -0.0009522896 0.0014512650 0.0004334559
6711 1 3.389977412 4.012700000 3.390000000 0.0058623348 0.0026451401 -0.0002926985
6721 2 5.888377412 4.012700000 3.390000000 -0.0056611451 0.0051557538 0.0012714927
673MeanForce: 0.00568664085152
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