Changeset 435065 for tests/regression
- Timestamp:
- Mar 2, 2011, 9:48:20 PM (14 years ago)
- 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:
- 341f22
- Parents:
- eb33c4
- Location:
- tests/regression/Molecules/VerletIntegration
- Files:
-
- 1 edited
- 1 moved
-
post/test.conf (moved) (moved from tests/regression/Molecules/LinearInterpolationofTrajectories/post/test.conf ) (5 diffs)
-
testsuite-molecules-verlet-integration.at (modified) (1 diff)
Legend:
- Unmodified
- Added
- Removed
-
tests/regression/Molecules/VerletIntegration/post/test.conf
reb33c4 r435065 23 23 Seed 1 # initial value for random seed for Psi coefficients 24 24 25 MaxOuterStep 0 # number of MolecularDynamics/Structure optimization steps25 MaxOuterStep 10 # number of MolecularDynamics/Structure optimization steps 26 26 Deltat 0.01 # time per MD step 27 27 OutVisStep 10 # Output visual data every ...th step 28 28 OutSrcStep 5 # Output "restart" data every ..th step 29 29 TargetTemp 0.000950045 # Target temperature 30 MaxPsiStep 0# number of Minimisation steps per state (0 - default)30 MaxPsiStep 3 # number of Minimisation steps per state (0 - default) 31 31 EpsWannier 1e-07 # tolerance value for spread minimisation of orbitals 32 32 … … 35 35 RelEpsTotalE 1e-07 # relative change in total energy 36 36 RelEpsKineticE 1e-05 # relative change in kinetic energy 37 MaxMinStopStep 0 # check every ..th steps38 MaxMinGapStopStep 0# check every ..th steps37 MaxMinStopStep 10 # check every ..th steps 38 MaxMinGapStopStep 1 # check every ..th steps 39 39 40 40 # Values specifying when to stop for INIT, otherwise same as above … … 42 42 InitRelEpsTotalE 1e-05 # relative change in total energy 43 43 InitRelEpsKineticE 0.0001 # relative change in kinetic energy 44 InitMaxMinStopStep 0 # check every ..th steps45 InitMaxMinGapStopStep 0# check every ..th steps44 InitMaxMinStopStep 10 # check every ..th steps 45 InitMaxMinGapStopStep 1 # check every ..th steps 46 46 47 47 BoxLength # (Length of a unit cell) … … 55 55 RiemannTensor 0 # (Use metric) 56 56 PsiType 0 # 0 - doubly occupied, 1 - SpinUp,SpinDown 57 MaxPsiDouble 0 # here: specifying both maximum number of SpinUp- and -Down-states58 PsiMaxNoUp 0 # here: specifying maximum number of SpinUp-states59 PsiMaxNoDown 0 # here: specifying maximum number of SpinDown-states57 MaxPsiDouble 10 # here: specifying both maximum number of SpinUp- and -Down-states 58 PsiMaxNoUp 10 # here: specifying maximum number of SpinUp-states 59 PsiMaxNoDown 10 # here: specifying maximum number of SpinDown-states 60 60 AddPsis 0 # Additional unoccupied Psis for bandgap determination 61 61 … … 71 71 Ion_Type2 3 6 1.0 3 3 12.01100000000 Carbon C 72 72 #Ion_TypeNr._Nr.R[0] R[1] R[2] MoveType (0 MoveIon, 1 FixedIon) 73 Ion_Type 2_1 9.782085945 3.275186040 3.535886037 0 0.1 0. 0.74 Ion_Type 2_2 8.532785963 4.158586027 3.535886037 0 0.1 0. 0.75 Ion_Type 2_3 7.283585982 3.275186040 3.535886037 0 0.1 0. 0.76 Ion_Type1_ 1 9.782085945 2.645886050 2.645886050 0 0.1 0. 0.77 Ion_Type1_ 2 9.782085945 2.645886050 4.425886024 0 0.1 0. 0.78 Ion_Type1_ 3 10.672039608 3.904536878 3.535886037 0 0.1 0. 0.79 Ion_Type1_ 4 8.532785963 4.787886018 2.645886050 0 0.1 0. 0.80 Ion_Type1_ 5 8.532785963 4.787886018 4.425886024 0 0.1 0. 0.81 Ion_Type 1_6 6.393632318 3.904536877 3.535886037 0 0.1 0. 0.82 Ion_Type 1_7 7.283585982 2.645886050 2.645886050 0 0.1 0. 0.83 Ion_Type 1_8 7.283585982 2.645886050 4.425886024 0 0.1 0. 0.73 Ion_Type1_1 9.782085945 2.645886050 2.645886050 0 9.980023e-02 0.000000e+00 0.000000e+00 # molecule nr 0 74 Ion_Type1_2 9.782085945 2.645886050 4.425886024 0 9.980023e-02 0.000000e+00 0.000000e+00 # molecule nr 1 75 Ion_Type1_3 10.672039608 3.904536878 3.535886037 0 9.980023e-02 0.000000e+00 0.000000e+00 # molecule nr 2 76 Ion_Type1_4 8.532785963 4.787886018 2.645886050 0 9.980023e-02 0.000000e+00 0.000000e+00 # molecule nr 3 77 Ion_Type1_5 8.532785963 4.787886018 4.425886024 0 9.980023e-02 0.000000e+00 0.000000e+00 # molecule nr 4 78 Ion_Type1_6 6.393632318 3.904536877 3.535886037 0 9.980023e-02 0.000000e+00 0.000000e+00 # molecule nr 5 79 Ion_Type1_7 7.283585982 2.645886050 2.645886050 0 9.980023e-02 0.000000e+00 0.000000e+00 # molecule nr 6 80 Ion_Type1_8 7.283585982 2.645886050 4.425886024 0 9.980023e-02 0.000000e+00 0.000000e+00 # molecule nr 7 81 Ion_Type2_1 9.782085945 3.275186040 3.535886037 0 9.980023e-02 0.000000e+00 0.000000e+00 # molecule nr 8 82 Ion_Type2_2 8.532785963 4.158586027 3.535886037 0 9.980023e-02 0.000000e+00 0.000000e+00 # molecule nr 9 83 Ion_Type2_3 7.283585982 3.275186040 3.535886037 0 9.980023e-02 0.000000e+00 0.000000e+00 # molecule nr 10 84 84 85 Ion_Type2_1 9.882085945 3.275186040 3.535886037 0 0.1 0. 0. 86 Ion_Type2_2 8.632785963 4.158586027 3.535886037 0 0.1 0. 0. 87 Ion_Type2_3 7.383585982 3.275186040 3.535886037 0 0.1 0. 0. 88 Ion_Type1_1 9.882085945 2.645886050 2.645886050 0 0.1 0. 0. 89 Ion_Type1_2 9.882085945 2.645886050 4.425886024 0 0.1 0. 0. 90 Ion_Type1_3 10.772039608 3.904536878 3.535886037 0 0.1 0. 0. 91 Ion_Type1_4 8.632785963 4.787886018 2.645886050 0 0.1 0. 0. 92 Ion_Type1_5 8.632785963 4.787886018 4.425886024 0 0.1 0. 0. 93 Ion_Type1_6 6.493632318 3.904536877 3.535886037 0 0.1 0. 0. 94 Ion_Type1_7 7.383585982 2.645886050 2.645886050 0 0.1 0. 0. 95 Ion_Type1_8 7.383585982 2.645886050 4.425886024 0 0.1 0. 0. 96 97 Ion_Type2_1 9.982085945 3.275186040 3.535886037 0 0. 0. 0. 98 Ion_Type2_2 8.732785963 4.158586027 3.535886037 0 0. 0. 0. 99 Ion_Type2_3 7.483585982 3.275186040 3.535886037 0 0. 0. 0. 100 Ion_Type1_1 9.982085945 2.645886050 2.645886050 0 0. 0. 0. 101 Ion_Type1_2 9.982085945 2.645886050 4.425886024 0 0. 0. 0. 102 Ion_Type1_3 10.872039608 3.904536878 3.535886037 0 0. 0. 0. 103 Ion_Type1_4 8.732785963 4.787886018 2.645886050 0 0. 0. 0. 104 Ion_Type1_5 8.732785963 4.787886018 4.425886024 0 0. 0. 0. 105 Ion_Type1_6 6.593632318 3.904536877 3.535886037 0 0. 0. 0. 106 Ion_Type1_7 7.483585982 2.645886050 2.645886050 0 0. 0. 0. 107 Ion_Type1_8 7.483585982 2.645886050 4.425886024 0 0. 0. 0. 85 Ion_Type1_1 9.783080985 2.645881090 2.645886050 0 9.900794e-02 -9.920635e-04 0.000000e+00 # molecule nr 0 86 Ion_Type1_2 9.783080985 2.645881090 4.425886024 0 9.900794e-02 -9.920635e-04 0.000000e+00 # molecule nr 1 87 Ion_Type1_3 10.673034648 3.904531918 3.535886037 0 9.900794e-02 -9.920635e-04 0.000000e+00 # molecule nr 2 88 Ion_Type1_4 8.533781003 4.787881058 2.645886050 0 9.900794e-02 -9.920635e-04 0.000000e+00 # molecule nr 3 89 Ion_Type1_5 8.533781003 4.787881058 4.425886024 0 9.900794e-02 -9.920635e-04 0.000000e+00 # molecule nr 4 90 Ion_Type1_6 6.394627358 3.904531917 3.535886037 0 9.900794e-02 -9.920635e-04 0.000000e+00 # molecule nr 5 91 Ion_Type1_7 7.284581022 2.645881090 2.645886050 0 9.900794e-02 -9.920635e-04 0.000000e+00 # molecule nr 6 92 Ion_Type1_8 7.284581022 2.645881090 4.425886024 0 9.900794e-02 -9.920635e-04 0.000000e+00 # molecule nr 7 93 Ion_Type2_1 9.783085529 3.275185624 3.535886037 0 9.991674e-02 -8.325701e-05 0.000000e+00 # molecule nr 8 94 Ion_Type2_2 8.533785547 4.158585611 3.535886037 0 9.991674e-02 -8.325701e-05 0.000000e+00 # molecule nr 9 95 Ion_Type2_3 7.284585566 3.275185624 3.535886037 0 9.991674e-02 -8.325701e-05 0.000000e+00 # molecule nr 10 -
tests/regression/Molecules/VerletIntegration/testsuite-molecules-verlet-integration.at
reb33c4 r435065 2 2 3 3 AT_SETUP([Molecules - Verlet force integration]) 4 # this is not working but the test as of now passes5 #AT_XFAIL_IF([/bin/true])6 4 AT_KEYWORDS([Molecules]) 7 5 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/VerletIntegration/pre/test.* .], 0) 8 AT_CHECK([../../molecuilder -i test.conf --select- molecule-by-id 0 -P test.forces], 0, [stdout], [stderr])9 #AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/VerletIntegration/post/$file], 0, [ignore], [ignore])6 AT_CHECK([../../molecuilder -i test.conf --select-all-atoms -P test.forces --MDSteps 1 --deltat 0.01 --keep-fixed-CenterOfMass 0], 0, [stdout], [stderr]) 7 AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/VerletIntegration/post/$file], 0, [ignore], [ignore]) 10 8 AT_CLEANUP
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