Changeset 16c6f7 for tests/regression/Fragmentation/AnalyseFragmentationResults/post

Timestamp:

Nov 4, 2016, 9:37:49 AM (8 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_StructOpt_integration_tests, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.6.0, Candidate_v1.6.1, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, 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_ChronosMutex, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, GeometryObjects, Gui_displays_atomic_force_velocity, IndependentFragmentGrids_IntegrationTest, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, RotateToPrincipalAxisSystem_UndoRedo, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, ThirdParty_MPQC_rebuilt_buildsystem, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, Ubuntu_1604_changes, stable

Children:

e47ac7

Parents:

6829d2

git-author:

Frederik Heber <heber@…> (10/20/16 14:27:51)

git-committer:

Frederik Heber <heber@…> (11/04/16 09:37:49)

Message:

TESTFIX: Recreated fragmentation results and homology containers for all associated fragmentation and potential tests.

• TESTS: added way how to create .dat files for all fitting regression tests.
• TESTFIX: Removed again all XFAILs from tests parsing fragmentation results or homologies.
• TESTFIX: needed to slightly modify fitted potential values and charges.

Location:

tests/regression/Fragmentation/AnalyseFragmentationResults/post

Files:

• LongRange/OBC/BondFragment_Times.dat (modified) (1 diff)
• LongRange/PBC/BondFragment_Times.dat (modified) (1 diff)
• ShortRange/BondFragment_Times.dat (modified) (1 diff)

tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/BondFragment_Times.dat

@@ -1 +1 @@
 level   times_total_walltime    times_total_cputime     times_gather_walltime   times_gather_cputime
-1       1.323814869     0.998695        0.2673888206    0.271472
-2       7.216848612     6.887938        1.248791933     1.253416
-3       28.36439157     27.983591       4.058900833     4.063335
-4       69.47303748     69.042233       8.865767717     8.873871
-5       115.8738995     115.390042      13.3957026      13.407735
-6       151.2640364     150.798896      17.12992859     17.144483
+1       1.100902796     1.095781        0.2876698971    0.287731
+2       8.703609705     8.502525        1.524809837     1.50071
+3       34.91279078     34.391762       4.784526825     4.713661
+4       80.45397878     79.667591       10.47789407     10.403455
+5       145.1166999     143.951474      18.10209489     18.028988
+6       184.8452768     183.177844      22.00924301     21.934524

tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_Times.dat

@@ -1 +1 @@
 level   times_total_walltime    times_total_cputime     times_gather_walltime   times_gather_cputime
-1       0.9602878094    0.959141        0.2651398182    0.263622
-2       7.395871639     7.387874        1.433394909     1.432532
-3       28.3257699      28.172404       4.151794672     4.151946
-4       64.51546359     64.29898        8.94709754      8.948507
-5       114.1473937     113.813134      13.35359049     13.358174
-6       148.7052479     148.397479      17.10671544     17.113817
+1       1.124501228     1.088248        0.2901382446    0.289737
+2       8.423694372     8.368807        1.500214338     1.497625
+3       34.34836745     34.283918       4.755965471     4.75207
+4       80.42501354     79.688293       10.64145446     10.540194
+5       138.1046276     137.011423      16.6987474      16.597004
+6       183.4683576     182.216212      20.61808944     20.518494

tests/regression/Fragmentation/AnalyseFragmentationResults/post/ShortRange/BondFragment_Times.dat

@@ -1 +1 @@
 level   times_total_walltime    times_total_cputime     times_gather_walltime   times_gather_cputime
-1       0.7989063263    0.798635        0.1052148342    0.104784
-2       7.015316248     7.01894 0.7865450382    0.78667
-3       28.50354934     28.517443       2.744204283     2.745774
-4       66.68668723     66.63168        6.348536491     6.348419
-5       113.7770894     113.685635      10.21257472     10.215076
-6       152.8505054     152.76634       13.23065281     13.235175
+1       1.018024921     0.941174        0.1461620331    0.134779
+2       8.085467577     7.895528        0.8680481911    0.844355
+3       33.57597089     32.824832       3.175210953     3.095305
+4       78.39731097     76.674203       7.779638767     7.4836
+5       134.7231121     132.432195      12.56423283     12.270403
+6       179.3536742     177.069132      15.66101885     15.368822