source: tests/Fragmentations/Analyzing/heptan/post/plots/SimTime-Order.pyx@ feb7df

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 feb7df 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: 1.8 KB
Line 
1reset
2set keycolumns 1
3set key below
4set mxtics 1
5set xtics 1
6set logscale y
7
8set xlabel 'bond order k'
9set ylabel 'Evaluation time [s]'
10set terminal eps color
11set output 'SimTime-Order.eps'
12plot [1:4] \
13'SimTime-Order.dat' title 'mpqc' using 1:3 with linespoints, \
14'SimTime-Order.dat' title 'calc' using 1:4 with linespoints, \
15'SimTime-Order.dat' title 'compute gradient' using 1:5 with linespoints, \
16'SimTime-Order.dat' title 'nuc rep' using 1:6 with linespoints, \
17'SimTime-Order.dat' title 'one electron gradient' using 1:7 with linespoints, \
18'SimTime-Order.dat' title 'overlap gradient' using 1:8 with linespoints, \
19'SimTime-Order.dat' title 'two electron gradient' using 1:9 with linespoints, \
20'SimTime-Order.dat' title 'contribution' using 1:10 with linespoints, \
21'SimTime-Order.dat' title 'start thread' using 1:11 with linespoints, \
22'SimTime-Order.dat' title 'stop thread' using 1:12 with linespoints, \
23'SimTime-Order.dat' title 'setup' using 1:13 with linespoints, \
24'SimTime-Order.dat' title 'vector' using 1:14 with linespoints, \
25'SimTime-Order.dat' title 'density' using 1:15 with linespoints, \
26'SimTime-Order.dat' title 'evals' using 1:16 with linespoints, \
27'SimTime-Order.dat' title 'extrap' using 1:17 with linespoints, \
28'SimTime-Order.dat' title 'fock' using 1:18 with linespoints, \
29'SimTime-Order.dat' title 'accum' using 1:19 with linespoints, \
30'SimTime-Order.dat' title 'aogmat' using 1:20 with linespoints, \
31'SimTime-Order.dat' title 'start thread' using 1:21 with linespoints, \
32'SimTime-Order.dat' title 'stop thread' using 1:22 with linespoints, \
33'SimTime-Order.dat' title 'init pmax' using 1:23 with linespoints, \
34'SimTime-Order.dat' title 'local data' using 1:24 with linespoints, \
35'SimTime-Order.dat' title 'setup' using 1:25 with linespoints, \
36'SimTime-Order.dat' title 'sum' using 1:26 with linespoints
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