source: tests/Joiner/BondFragment15/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
Line 
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301MeanForce: 0.00547874288075
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313MeanForce: 0.00563937942457
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325MeanForce: 0.00590241038826
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337MeanForce: 0.00573334917873
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349MeanForce: 0.00553759550741
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361MeanForce: 0.00601079943822
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373MeanForce: 0.00594232229495
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385MeanForce: 0.0060395221754
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397MeanForce: 0.00609933394048
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409MeanForce: 0.00585086984291
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421MeanForce: 0.0055129682816
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6461 0 3.389953664 3.129300000 3.390000000 0.0060551765 -0.0044446730 0.0001282138
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6481 2 5.888453664 3.129300000 3.390000000 -0.0049737289 -0.0050383702 -0.0024791863
649MeanForce: 0.0057290683232
6500 0 3.389953664 2.500000000 4.280000000 0.0031365233 -0.0003940127 0.0031730408
6510 1 3.389953664 2.500000000 2.500000000 0.0034777677 -0.0007817458 -0.0039845020
6520 2 2.500000000 3.758650838 3.390000000 0.0004451932 0.0069329100 -0.0000050931
6530 3 4.639153664 4.642000000 2.500000000 0.0001442556 -0.0008131657 -0.0053337174
6540 4 4.639153664 4.642000000 4.280000000 -0.0000499779 -0.0010621172 0.0050906347
6550 5 5.888453664 2.500000000 4.280000000 -0.0032242409 -0.0010129638 0.0047987019
6560 6 5.888453664 2.500000000 2.500000000 -0.0029841934 -0.0005776296 -0.0040409623
6570 7 6.778408277 3.758649494 3.390000000 0.0001415854 0.0070434955 -0.0000436380
6581 0 3.389953664 3.129300000 3.390000000 0.0056223158 -0.0045988134 0.0011360657
6591 1 4.639153664 4.012700000 3.390000000 -0.0004170942 -0.0002692187 0.0001033191
6601 2 5.888453664 3.129300000 3.390000000 -0.0062921345 -0.0044667385 -0.0008938495
661MeanForce: 0.00554255035646
6620 0 3.389953664 2.500000000 4.280000000 0.0032140457 -0.0004021223 0.0036213358
6630 1 3.389953664 2.500000000 2.500000000 0.0028433655 -0.0005560440 -0.0039020621
6640 2 2.500000000 3.758650838 3.390000000 -0.0013537949 0.0074802005 -0.0002383293
6650 3 4.639153664 4.642000000 2.500000000 0.0000687231 -0.0009291923 -0.0054776602
6660 4 4.639153664 4.642000000 4.280000000 0.0000638764 -0.0013376997 0.0048418481
6670 5 5.888453664 2.500000000 4.280000000 -0.0031591773 -0.0006002765 0.0044911452
6680 6 5.888453664 2.500000000 2.500000000 -0.0030938810 -0.0012422811 -0.0051465428
6690 7 6.778408277 3.758649494 3.390000000 0.0000701260 0.0068612170 0.0000635153
6701 0 3.389953664 3.129300000 3.390000000 0.0076026376 -0.0051428944 0.0003823238
6711 1 4.639153664 4.012700000 3.390000000 -0.0001298219 -0.0004715120 0.0009140458
6721 2 5.888453664 3.129300000 3.390000000 -0.0061260992 -0.0036593951 0.0004503804
673MeanForce: 0.0057995545563
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