source: tests/Joiner/BondFragment14/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: 50.2 KB
RevLine 
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301MeanForce: 0.00588970190701
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313MeanForce: 0.00569877920505
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349MeanForce: 0.0055485279925
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373MeanForce: 0.00592531645663
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385MeanForce: 0.00588100479024
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397MeanForce: 0.00536367422071
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409MeanForce: 0.00608676139359
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421MeanForce: 0.00566188863196
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6450 7 2.500000000 3.758650838 3.390000000 0.0006320844 0.0067294104 -0.0003844580
6461 0 5.888453664 3.129300000 3.390000000 -0.0070945994 -0.0059182774 -0.0010740481
6471 1 4.639253664 4.012700000 3.390000000 0.0004809026 -0.0006268596 0.0007932590
6481 2 3.389953664 3.129300000 3.390000000 0.0047667635 -0.0041983005 0.0023472758
649MeanForce: 0.0057901866988
6500 0 5.888453664 2.500000000 4.280000000 -0.0033706701 -0.0006194816 0.0041254317
6510 1 5.888453664 2.500000000 2.500000000 -0.0031576409 -0.0007204354 -0.0048376544
6520 2 6.778407327 3.758650838 3.390000000 -0.0005342353 0.0066165256 -0.0003755500
6530 3 4.639253664 4.642000000 4.280000000 0.0000831074 -0.0013577176 0.0046668144
6540 4 4.639253664 4.642000000 2.500000000 -0.0005708703 -0.0005419207 -0.0057872096
6550 5 3.389953664 2.500000000 2.500000000 0.0030396575 -0.0013563113 -0.0047142790
6560 6 3.389953664 2.500000000 4.280000000 0.0033589247 -0.0019669813 0.0056284062
6570 7 2.500000000 3.758650838 3.390000000 0.0006400943 0.0064292590 -0.0001507268
6581 0 5.888453664 3.129300000 3.390000000 -0.0055601360 -0.0038124587 0.0014407861
6591 1 4.639253664 4.012700000 3.390000000 0.0009024100 -0.0010015407 0.0010979857
6601 2 3.389953664 3.129300000 3.390000000 0.0051693587 -0.0016689374 -0.0010940043
661MeanForce: 0.00561689899451
6620 0 5.888453664 2.500000000 4.280000000 -0.0032377823 0.0006183611 0.0029043891
6630 1 5.888453664 2.500000000 2.500000000 -0.0030773474 -0.0013020476 -0.0054026885
6640 2 6.778407327 3.758650838 3.390000000 0.0001927183 0.0069872850 0.0000007244
6650 3 4.639253664 4.642000000 4.280000000 0.0001196432 -0.0006803331 0.0056299822
6660 4 4.639253664 4.642000000 2.500000000 0.0001256320 -0.0008852976 -0.0051147043
6670 5 3.389953664 2.500000000 2.500000000 0.0032897093 -0.0011639416 -0.0049694232
6680 6 3.389953664 2.500000000 4.280000000 0.0031064902 -0.0004111763 0.0037637131
6690 7 2.500000000 3.758650838 3.390000000 -0.0002455363 0.0073698995 0.0000190085
6701 0 5.888453664 3.129300000 3.390000000 -0.0064515235 -0.0049646722 0.0024505053
6711 1 4.639253664 4.012700000 3.390000000 -0.0000754206 -0.0006767472 -0.0006543511
6721 2 3.389953664 3.129300000 3.390000000 0.0062534171 -0.0048913299 0.0013728444
673MeanForce: 0.00585879691712
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