Ignore:
Timestamp:
Feb 11, 2016, 8:03:36 AM (9 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:
cbd409
Parents:
45b45d
git-author:
Frederik Heber <heber@…> (02/08/16 15:47:17)
git-committer:
Frederik Heber <heber@…> (02/11/16 08:03:36)
Message:

FIX: Long-range forces were not added onto atom's forces.

  • this was with highest level forces obtained from fragmentation for the short-range interactions but not for the long-range interactions.
  • TESTS: added additional tests to Fragmentation AnalyseFragmentationResults to compare long-range forces written to tremolo file in the same way as is already done with short-range.
  • TESTFIX: Needed to re-calculate all Fragment result files, did for short-range and both long-range versions. Energies slightly changed and thus also derived values.
File:
1 edited

Legend:

Unmodified
Added
Removed

  • tests/regression/Fragmentation/AnalyseFragmentationResults/post/ShortRange/BondFragment_Forces.dat

    r45b45d rd93d2c  
    11level   forces
    2 1       (0,( -7.320479285e-05; 7.408347506e-05; 4.880423428e-14; )) (1,( 1.342335531e-13; 0.0004159009504; 4.898629308e-14; )) (2,( -7.7346438e-06; 0.003148061926; -0.004541315449; )) (3,( -7.7346438e-06; 0.003148061926; 0.004541315449; )) (4,( 3.935626781e-15; -0.003481137743; -0.004775631166; )) (5,( 3.589224187e-15; -0.003481137743; 0.004775631166; )) (6,( -2.658244578e-05; 0.0001105406743; 5.057819002e-14; )) (7,( 2.658357517e-05; 0.0004535206899; 5.402365428e-14; )) (8,( 1.211193012e-05; 0.003144845679; -0.004541388184; )) (9,( 1.211193012e-05; 0.003144845679; 0.004541388184; )) (10,( -1.209976513e-05; -0.00347279745; -0.004776346061; )) (11,( -1.209976513e-05; -0.00347279745; 0.004776346061; )) (12,( -4.244828284e-12; 0.0001481651658; 5.448718709e-14; )) (13,( 7.322406482e-05; 0.0004899834393; 4.77844056e-14; )) (14,( 2.607633619e-14; 0.003153190841; -0.00454067414; )) (15,( 2.63558164e-14; 0.003153190841; 0.00454067414; )) (16,( 7.723705504e-06; -0.00347601439; -0.004776272667; )) (17,( 7.723705504e-06; -0.00347601439; 0.004776272667; )) (18,( -0.004535351871; -0.003147783489; 7.48376677e-16; )) (19,( 0.004529995659; 0.0031937042; 8.99462262e-16; ))
    3 2       (0,( -0.002651726937; 0.001903396709; 9.066611015e-14; )) (1,( -1.984422968e-05; -0.003129035733; 1.702535514e-13; )) (2,( 0.004634238983; 0.0003714118592; -0.005256904997; )) (3,( 0.004634238983; 0.0003714118592; 0.005256904997; )) (4,( 9.15369824e-07; 0.002077489399; -0.006197870228; )) (5,( 9.15369825e-07; 0.002077489399; 0.006197870228; )) (6,( -0.0003840995235; 0.003957582571; 1.863618317e-13; )) (7,( 0.0003841510171; -0.003299197575; 1.639921939e-13; )) (8,( -9.008728639e-06; -0.002391925657; -0.005970627979; )) (9,( -9.00872864e-06; -0.002391925657; 0.005970627979; )) (10,( 8.982024291e-06; 0.002067855788; -0.006196461431; )) (11,( 8.982024293e-06; 0.002067855788; 0.006196461431; )) (12,( 1.984469275e-05; 0.003787486968; 1.506037887e-13; )) (13,( 0.002658561658; -0.001292143143; 1.190910514e-13; )) (14,( -9.160897635e-07; -0.002401580293; -0.005972048055; )) (15,( -9.160897623e-07; -0.002401580293; 0.005972048055; )) (16,( -0.004636324237; -0.0006974354332; -0.00548729476; )) (17,( -0.004636324237; -0.0006974354333; 0.00548729476; )) (18,( -0.0006126318739; -0.006933318749; -1.212298307e-16; )) (19,( 0.0006099640238; 0.006974109679; 1.965371431e-15; ))
    4 3       (0,( 0.001770722955; 0.008494939885; 1.50287416e-13; )) (1,( 0.004364911256; -0.01383087264; 2.230656587e-13; )) (2,( 0.003938422183; 0.0004752458326; -0.004709229307; )) (3,( 0.003938422183; 0.0004752458326; 0.004709229307; )) (4,( -0.0006944171236; 0.001468343242; -0.00519694848; )) (5,( -0.0006944171236; 0.001468343242; 0.00519694848; )) (6,( -0.000390966919; 0.02126625843; 2.4532646e-13; )) (7,( 0.0003910414308; -0.02061948218; 2.463215006e-13; )) (8,( -1.013111826e-05; -0.00167945092; -0.004419383289; )) (9,( -1.013111826e-05; -0.00167945092; 0.004419383289; )) (10,( 1.010536158e-05; 0.001356392236; -0.004646613709; )) (11,( 1.010536158e-05; 0.001356392236; 0.004646613709; )) (12,( -0.004357169303; 0.01448751443; 2.496357179e-13; )) (13,( -0.001771644995; -0.007893457947; 1.172368002e-13; )) (14,( 0.0006933863236; -0.001791645193; -0.00496974291; )) (15,( 0.0006933863236; -0.001791645193; 0.00496974291; )) (16,( -0.003939477949; -0.000801053388; -0.004939640084; )) (17,( -0.003939477949; -0.000801053388; 0.004939640084; )) (18,( 0.0004604114164; -0.007381396687; 2.545560228e-16; )) (19,( -0.0004644198364; 0.007421848103; -1.93881153e-16; ))
    5 4       (0,( 0.002761649881; 0.008963300455; 1.818246233e-13; )) (1,( 0.00566129554; -0.01457921227; 2.473516863e-13; )) (2,( 0.004044189232; 0.0005648221482; -0.00477238963; )) (3,( 0.004044189232; 0.0005648221482; 0.00477238963; )) (4,( -0.000508852045; 0.001341782147; -0.005318030466; )) (5,( -0.000508852045; 0.001341782147; 0.005318030466; )) (6,( 0.0006032883798; 0.02228562875; 2.007502277e-13; )) (7,( -0.0006029069722; -0.02163820334; 2.376189255e-13; )) (8,( 9.510336855e-05; -0.001516974605; -0.004598209551; )) (9,( 9.510336855e-05; -0.001516974605; 0.004598209551; )) (10,( -9.475987961e-05; 0.001193654829; -0.004825473249; )) (11,( -9.475987962e-05; 0.001193654829; 0.004825473249; )) (12,( -0.005653616303; 0.01523606376; 2.453425447e-14; )) (13,( -0.002762267012; -0.008362045675; 1.117509888e-13; )) (14,( 0.0005075073489; -0.001665233818; -0.005090695573; )) (15,( 0.0005075073489; -0.001665233818; 0.005090695573; )) (16,( -0.004044874826; -0.0008906733761; -0.005003026196; )) (17,( -0.004044874826; -0.0008906733761; 0.005003026196; )) (18,( 0.0007106100976; -0.007540542159; 8.920899502e-16; )) (19,( -0.0007146800187; 0.007580747033; -2.324568896e-17; ))
    6 5       (0,( 0.002967885162; 0.009170216132; 2.123737916e-13; )) (1,( 0.005687378701; -0.01481644091; 2.639724118e-13; )) (2,( 0.004047649024; 0.0005489393537; -0.004750190717; )) (3,( 0.004047649024; 0.0005489393537; 0.004750190716; )) (4,( -0.0004858745451; 0.001370932743; -0.005291490759; )) (5,( -0.0004858745452; 0.001370932743; 0.005291490759; )) (6,( 0.000423668962; 0.02244898288; 2.463828893e-13; )) (7,( -0.0004233937764; -0.02180158494; 3.645804048e-13; )) (8,( 0.0001144909012; -0.001551887811; -0.004586728127; )) (9,( 0.0001144909012; -0.001551887811; 0.004586728127; )) (10,( -0.0001142073409; 0.001228481579; -0.004813974064; )) (11,( -0.0001142073409; 0.001228481579; 0.004813974064; )) (12,( -0.005679657461; 0.01547317949; 5.65236655e-13; )) (13,( -0.002968438198; -0.008569251953; 1.331802522e-13; )) (14,( 0.00048461105; -0.001694465876; -0.005064166555; )) (15,( 0.00048461105; -0.001694465876; 0.005064166555; )) (16,( -0.004048355993; -0.000874753777; -0.004980795222; )) (17,( -0.004048355993; -0.000874753777; 0.004980795222; )) (18,( 0.0008166456367; -0.007595451653; 1.148012213e-15; )) (19,( -0.0008206026806; 0.007635757479; -7.101883026e-16; ))
     21       (0,( -0.001253193876; 0.000908351861; 5.118661892e-14; )) (1,( 1.312760664e-13; -0.001253224714; 5.091009892e-14; )) (2,( -4.952781075e-05; 0.003174024708; -0.004536244024; )) (3,( -4.952781075e-05; 0.003174024708; 0.004536244024; )) (4,( 3.349371561e-15; -0.003532988044; -0.004765482974; )) (5,( 3.19411381e-15; -0.003532988044; 0.004765482974; )) (6,( -2.684139434e-05; 0.00177924964; 4.781869776e-14; )) (7,( 2.684252433e-05; -0.001215264211; 4.961159584e-14; )) (8,( 1.209488669e-05; 0.003196812209; -0.004531248105; )) (9,( 1.209488669e-05; 0.003196812209; 0.004531248105; )) (10,( -1.208274471e-05; -0.003524660559; -0.004766209982; )) (11,( -1.208274471e-05; -0.003524660559; 0.004766209982; )) (12,( -1.31154002e-11; 0.001817214834; 4.667443792e-14; )) (13,( 0.001253492652; -0.0003443227773; 4.656007055e-14; )) (14,( 7.168254163e-14; 0.003205144565; -0.004530521938; )) (15,( 7.190092705e-14; 0.003205144565; 0.004530521938; )) (16,( 4.942984024e-05; -0.003501925516; -0.004771203271; )) (17,( 4.942984024e-05; -0.003501925516; 0.004771203271; )) (18,( -0.004571994893; -0.003114637349; 6.538693242e-16; )) (19,( 0.004566668917; 0.003160555877; 7.145897978e-16; ))
     32       (0,( -0.002693571145; 0.001869142906; 1.265377056e-13; )) (1,( -6.166909035e-05; -0.003097503954; 1.776587508e-13; )) (2,( 0.004636509756; 0.0003736013663; -0.00526058022; )) (3,( 0.004636509756; 0.0003736013663; 0.00526058022; )) (4,( 3.182410828e-06; 0.002072730264; -0.006204023959; )) (5,( 3.182410828e-06; 0.002072730264; 0.006204023959; )) (6,( -0.0003838567214; 0.003892039843; 1.509374627e-13; )) (7,( 0.0003839087267; -0.003233635445; 1.765234377e-13; )) (8,( -9.024815781e-06; -0.002384972626; -0.005980444245; )) (9,( -9.024815783e-06; -0.002384972626; 0.005980444245; )) (10,( 8.998041592e-06; 0.002060886972; -0.006206281439; )) (11,( 8.99804159e-06; 0.002060886972; 0.006206281439; )) (12,( 6.169446299e-05; 0.003755958699; 1.846425773e-13; )) (13,( 0.00270038514; -0.001257876502; 1.028446893e-13; )) (14,( -3.183518598e-06; -0.002396826805; -0.005978202464; )) (15,( -3.183518602e-06; -0.002396826805; 0.005978202464; )) (16,( -0.004638595479; -0.0006996333097; -0.005490972683; )) (17,( -0.004638595479; -0.0006996333097; 0.005490972683; )) (18,( -0.000615878352; -0.006920663425; 2.218462079e-16; )) (19,( 0.0006132074314; 0.006961456604; 6.171693088e-16; ))
     43       (0,( 0.001761576677; 0.008478674083; 1.418287527e-13; )) (1,( 0.004359025603; -0.01380209244; 1.975626132e-13; )) (2,( 0.003940508552; 0.0004745790017; -0.004708841844; )) (3,( 0.003940508552; 0.0004745790017; 0.004708841844; )) (4,( -0.0006930999413; 0.001469374245; -0.005196376738; )) (5,( -0.0006930999413; 0.001469374245; 0.005196376738; )) (6,( -0.0004000249886; 0.02122490727; 2.243177512e-13; )) (7,( 0.0004000978128; -0.02057810428; 2.446799659e-13; )) (8,( -8.048736838e-06; -0.001680857701; -0.004418628018; )) (9,( -8.048736833e-06; -0.001680857701; 0.004418628018; )) (10,( 8.02859438e-06; 0.00135779515; -0.004645858938; )) (11,( 8.028594377e-06; 0.00135779515; 0.004645858938; )) (12,( -0.004351294415; 0.01445874815; 1.604387686e-13; )) (13,( -0.001762499978; -0.007877191217; 1.572055865e-13; )) (14,( 0.0006920655311; -0.001792678951; -0.004969170912; )) (15,( 0.0006920655311; -0.001792678951; 0.004969170912; )) (16,( -0.003941558755; -0.0008003882861; -0.004939252754; )) (17,( -0.003941558755; -0.0008003882861; 0.004939252754; )) (18,( 0.0004564624728; -0.007379136542; -1.806046991e-16; )) (19,( -0.0004604727569; 0.007419587187; 7.390496276e-16; ))
     54       (0,( 0.002759370293; 0.008959116089; 1.805210702e-13; )) (1,( 0.005658852963; -0.01457363163; 2.406385896e-13; )) (2,( 0.004044124132; 0.0005651428486; -0.004772776541; )) (3,( 0.004044124132; 0.0005651428486; 0.004772776541; )) (4,( -0.0005090430799; 0.001341374519; -0.005318555184; )) (5,( -0.0005090430799; 0.001341374519; 0.005318555184; )) (6,( 0.0006031357446; 0.02228498884; 4.064223286e-13; )) (7,( -0.0006027476693; -0.02163756191; 3.977740714e-13; )) (8,( 9.497832773e-05; -0.001516912113; -0.0045981654; )) (9,( 9.497832774e-05; -0.001516912113; 0.004598165399; )) (10,( -9.463536872e-05; 0.001193592743; -0.004825428594; )) (11,( -9.463536871e-05; 0.001193592743; 0.004825428594; )) (12,( -0.005651180255; 0.01523048512; 3.875693382e-13; )) (13,( -0.002759987525; -0.00835785988; 1.034687665e-13; )) (14,( 0.0005076975468; -0.001664827716; -0.005091219521; )) (15,( 0.0005076975468; -0.001664827716; 0.005091219521; )) (16,( -0.004044808371; -0.0008909953619; -0.005003413735; )) (17,( -0.004044808371; -0.0008909953619; 0.005003413735; )) (18,( 0.0007088135952; -0.00753986961; -4.532144371e-16; )) (19,( -0.000712883142; 0.007580073973; -8.868641518e-16; ))
     65       (0,( 0.002966525044; 0.009168623245; 2.043609278e-13; )) (1,( 0.005687361622; -0.01481542637; 2.766295683e-13; )) (2,( 0.004047808089; 0.0005490644577; -0.004750298234; )) (3,( 0.004047808089; 0.0005490644578; 0.004750298234; )) (4,( -0.0004859464888; 0.001370908873; -0.005291514735; )) (5,( -0.0004859464888; 0.001370908873; 0.005291514735; )) (6,( 0.0004234537942; 0.02244852099; 2.683670062e-13; )) (7,( -0.0004231796394; -0.02180112272; 3.151301561e-13; )) (8,( 0.0001144750841; -0.001551837657; -0.004586768204; )) (9,( 0.0001144750841; -0.001551837657; 0.004586768204; )) (10,( -0.0001141914289; 0.001228431428; -0.004814014201; )) (11,( -0.0001141914289; 0.001228431428; 0.004814014201; )) (12,( -0.005679638667; 0.01547216485; 1.770684868e-13; )) (13,( -0.002967079816; -0.008567658703; 1.945860963e-13; )) (14,( 0.000484682799; -0.001694442059; -0.005064190567; )) (15,( 0.000484682799; -0.001694442059; 0.005064190567; )) (16,( -0.004048514343; -0.000874879363; -0.004980902919; )) (17,( -0.004048514343; -0.000874879363; 0.004980902919; )) (18,( 0.0008158198275; -0.007595186613; 1.393101859e-15; )) (19,( -0.0008197770863; 0.007635492256; 1.228587971e-15; ))
    776       (0,( 0.003050651781; 0.009275791511; 2.0864002e-13; )) (1,( 0.00566720923; -0.01488050177; 2.855384056e-13; )) (2,( 0.004035101379; 0.0005478391822; -0.004744428803; )) (3,( 0.004035101379; 0.0005478391822; 0.004744428803; )) (4,( -0.0004818630175; 0.001373520794; -0.0052877534; )) (5,( -0.0004818630175; 0.001373520794; 0.0052877534; )) (6,( 0.0004428890839; 0.02245313162; 3.106339765e-13; )) (7,( -0.0004426334768; -0.02180575414; 2.939382775e-13; )) (8,( 0.0001128897283; -0.001553104482; -0.004585285351; )) (9,( 0.0001128897283; -0.001553104482; 0.004585285351; )) (10,( -0.0001126007667; 0.001229700243; -0.004812518099; )) (11,( -0.0001126007667; 0.001229700243; 0.004812518099; )) (12,( -0.005659472587; 0.01553728795; 2.563046903e-13; )) (13,( -0.003051145005; -0.008674918432; 2.636974943e-13; )) (14,( 0.0004805766942; -0.001697041302; -0.005060436979; )) (15,( 0.0004805766942; -0.001697041302; 0.005060436979; )) (16,( -0.004035832137; -0.0008735769446; -0.004975025191; )) (17,( -0.004035832137; -0.0008735769446; 0.004975025191; )) (18,( 0.0008620951224; -0.00760752519; 2.915884558e-15; )) (19,( -0.0008661379057; 0.007647813472; 1.192194085e-15; ))
Note: See TracChangeset for help on using the changeset viewer.