source: tests/Fragmentations/Joining/heptan/pre/BondFragment17/pcp.forces.all@ bc28b0

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 bc28b0 was 878044, checked in by Frederik Heber <heber@…>, 13 years ago

Added (simple) regression tests for joiner and analyzer for heptan.
  • Property mode set to 100644
File size: 49.8 KB
RevLine 
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277MeanForce: 0.00568944454428
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301MeanForce: 0.00581004909102
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313MeanForce: 0.00555018922763
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325MeanForce: 0.00610819109895
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337MeanForce: 0.00624074555803
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349MeanForce: 0.0056778041112
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361MeanForce: 0.00549363242195
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373MeanForce: 0.005813935281
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385MeanForce: 0.00623333430964
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397MeanForce: 0.00559607329462
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409MeanForce: 0.00641593795972
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421MeanForce: 0.00602254773001
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6550 5 5.888457664 4.642000000 2.500000000 -0.0032451950 0.0007081292 -0.0039387322
6560 6 5.888457664 4.642000000 4.280000000 -0.0036111677 0.0003605716 0.0034973613
6570 7 6.778457664 3.383300000 3.390000000 -0.0008966606 -0.0066074318 -0.0001364494
6581 0 3.389953664 4.012700000 3.390000000 0.0035475254 0.0030277290 0.0015466920
6591 1 4.639253664 3.129300000 3.390000000 0.0001436891 -0.0000992747 0.0001074050
6601 2 5.888457664 4.012700000 3.390000000 -0.0032857544 0.0050218506 0.0002823169
661MeanForce: 0.00515485492161
6620 0 3.389953664 4.642000000 2.500000000 0.0030154598 0.0003549126 -0.0040240974
6630 1 3.389953664 4.642000000 4.280000000 0.0033296070 0.0001520829 0.0042781226
6640 2 2.500000000 3.383349162 3.390000000 0.0004771110 -0.0065553560 0.0000912534
6650 3 4.639253664 2.500000000 4.280000000 0.0002617941 0.0009235616 0.0049557827
6660 4 4.639253664 2.500000000 2.500000000 -0.0002118952 0.0004749952 -0.0057195146
6670 5 5.888457664 4.642000000 2.500000000 -0.0030079060 0.0002642460 -0.0039441885
6680 6 5.888457664 4.642000000 4.280000000 -0.0030515466 0.0009513341 0.0046549628
6690 7 6.778457664 3.383300000 3.390000000 0.0003118768 -0.0070378159 -0.0001150923
6701 0 3.389953664 4.012700000 3.390000000 0.0055875286 0.0048189740 -0.0008395277
6711 1 4.639253664 3.129300000 3.390000000 0.0000119022 0.0010385676 0.0010866763
6721 2 5.888457664 4.012700000 3.390000000 -0.0067239317 0.0046144980 -0.0004243772
673MeanForce: 0.00568943656568
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