source: tests/regression/Graph/SubgraphDissection/pre/test.conf@ 378fc6b

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 Candidate_v1.7.0 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 378fc6b was 70269a, checked in by Frederik Heber <heber@…>, 15 years ago

Changed regression testsuite structure of Graph.

  • all numbered test cases now have meaningful names.
  • renamed token of SubgraphDissectionAction: subgraph-dissect -> subgraph-dissection.
  • Property mode set to 100644
File size: 9.7 KB
Line 
1# ParallelCarParinello - main configuration file - created with molecuilder
2
3mainname pcp # programm name (for runtime files)
4defaultpath not specified # where to put files during runtime
5pseudopotpath not specified # where to find pseudopotentials
6
7ProcPEGamma 8 # for parallel computing: share constants
8ProcPEPsi 1 # for parallel computing: share wave functions
9DoOutVis 0 # Output data for OpenDX
10DoOutMes 1 # Output data for measurements
11DoOutOrbitals 0 # Output all Orbitals
12DoOutCurr 0 # Ouput current density for OpenDx
13DoOutNICS 0 # Output Nucleus independent current shieldings
14DoPerturbation 0 # Do perturbation calculate and determine susceptibility and shielding
15DoFullCurrent 0 # Do full perturbation
16DoConstrainedMD 0 # Do perform a constrained (>0, relating to current MD step) instead of unconstrained (0) MD
17Thermostat Berendsen 2.5 # Which Thermostat and its parameters to use in MD case.
18CommonWannier 0 # Put virtual centers at indivual orbits, all common, merged by variance, to grid point, to cell center
19SawtoothStart 0.01 # Absolute value for smooth transition at cell border
20VectorPlane 0 # Cut plane axis (x, y or z: 0,1,2) for two-dim current vector plot
21VectorCut 0 # Cut plane axis value
22AddGramSch 1 # Additional GramSchmidtOrtogonalization to be safe
23Seed 1 # initial value for random seed for Psi coefficients
24
25MaxOuterStep 0 # number of MolecularDynamics/Structure optimization steps
26Deltat 0.01 # time per MD step
27OutVisStep 10 # Output visual data every ...th step
28OutSrcStep 5 # Output "restart" data every ..th step
29TargetTemp 0.000950045 # Target temperature
30MaxPsiStep 0 # number of Minimisation steps per state (0 - default)
31EpsWannier 1e-07 # tolerance value for spread minimisation of orbitals
32
33# Values specifying when to stop
34MaxMinStep 100 # Maximum number of steps
35RelEpsTotalE 1e-07 # relative change in total energy
36RelEpsKineticE 1e-05 # relative change in kinetic energy
37MaxMinStopStep 0 # check every ..th steps
38MaxMinGapStopStep 0 # check every ..th steps
39
40# Values specifying when to stop for INIT, otherwise same as above
41MaxInitMinStep 100 # Maximum number of steps
42InitRelEpsTotalE 1e-05 # relative change in total energy
43InitRelEpsKineticE 0.0001 # relative change in kinetic energy
44InitMaxMinStopStep 0 # check every ..th steps
45InitMaxMinGapStopStep 0 # check every ..th steps
46
47BoxLength # (Length of a unit cell)
4820
490 20
500 0 20
51
52ECut 128 # energy cutoff for discretization in Hartrees
53MaxLevel 5 # number of different levels in the code, >=2
54Level0Factor 2 # factor by which node number increases from S to 0 level
55RiemannTensor 0 # (Use metric)
56PsiType 0 # 0 - doubly occupied, 1 - SpinUp,SpinDown
57MaxPsiDouble 0 # here: specifying both maximum number of SpinUp- and -Down-states
58PsiMaxNoUp 0 # here: specifying maximum number of SpinUp-states
59PsiMaxNoDown 0 # here: specifying maximum number of SpinDown-states
60AddPsis 0 # Additional unoccupied Psis for bandgap determination
61
62RCut 20 # R-cut for the ewald summation
63StructOpt 0 # Do structure optimization beforehand
64IsAngstroem 1 # 0 - Bohr, 1 - Angstroem
65RelativeCoord 0 # whether ion coordinates are relative (1) or absolute (0)
66MaxTypes 2 # maximum number of different ion types
67
68# Ion type data (PP = PseudoPotential, Z = atomic number)
69#Ion_TypeNr. Amount Z RGauss L_Max(PP)L_Loc(PP)IonMass # chemical name, symbol
70Ion_Type1 62 1 1.0 3 3 1.00800000000 Hydrogen H
71Ion_Type2 31 8 1.0 3 3 15.99900000000 Oxygen O
72#Ion_TypeNr._Nr.R[0] R[1] R[2] MoveType (0 MoveIon, 1 FixedIon)
73Ion_Type2_1 -3.450000000 -3.450000000 -3.954000000 0 # molecule nr 0
74Ion_Type1_1 -4.020000000 -4.220000000 -3.935000000 0 # molecule nr 1
75Ion_Type1_2 -2.897000000 -3.533000000 -3.176000000 0 # molecule nr 2
76Ion_Type2_2 -0.350000000 -3.450000000 -3.954000000 0 # molecule nr 3
77Ion_Type1_3 -1.186000000 -3.471000000 -3.486000000 0 # molecule nr 4
78Ion_Type1_4 0.283000000 -3.837000000 -3.347000000 0 # molecule nr 5
79Ion_Type2_3 2.750000000 -3.450000000 -3.954000000 0 # molecule nr 6
80Ion_Type1_5 2.181000000 -3.615000000 -4.708000000 0 # molecule nr 7
81Ion_Type1_6 3.035000000 -2.540000000 -4.054000000 0 # molecule nr 8
82Ion_Type2_4 -3.450000000 -0.350000000 -3.954000000 0 # molecule nr 9
83Ion_Type1_7 -3.429000000 0.422000000 -4.521000000 0 # molecule nr 10
84Ion_Type1_8 -3.807000000 -1.050000000 -4.503000000 0 # molecule nr 11
85Ion_Type2_5 -0.350000000 -0.350000000 -3.954000000 0 # molecule nr 12
86Ion_Type1_9 -0.570000000 -0.546000000 -3.042000000 0 # molecule nr 13
87Ion_Type1_10 0.521000000 -0.728000000 -4.084000000 0 # molecule nr 14
88Ion_Type2_6 2.750000000 -0.350000000 -3.954000000 0 # molecule nr 15
89Ion_Type1_11 2.266000000 0.237000000 -4.537000000 0 # molecule nr 16
90Ion_Type1_12 2.900000000 -1.143000000 -4.471000000 0 # molecule nr 17
91Ion_Type2_7 -3.450000000 2.750000000 -3.954000000 0 # molecule nr 18
92Ion_Type1_13 -4.166000000 2.713000000 -3.318000000 0 # molecule nr 19
93Ion_Type1_14 -2.692000000 3.058000000 -3.454000000 0 # molecule nr 20
94Ion_Type2_8 -0.350000000 2.750000000 -3.954000000 0 # molecule nr 21
95Ion_Type1_15 -0.859000000 2.027000000 -4.324000000 0 # molecule nr 22
96Ion_Type1_16 -0.772000000 3.544000000 -4.285000000 0 # molecule nr 23
97Ion_Type2_9 2.750000000 2.750000000 -3.954000000 0 # molecule nr 24
98Ion_Type1_17 2.928000000 3.649000000 -4.236000000 0 # molecule nr 25
99Ion_Type1_18 2.122000000 2.410000000 -4.593000000 0 # molecule nr 26
100Ion_Type2_10 -3.450000000 -3.450000000 -0.854000000 0 # molecule nr 27
101Ion_Type1_19 -3.851000000 -4.287000000 -1.094000000 0 # molecule nr 28
102Ion_Type1_20 -4.062000000 -3.052000000 -0.234000000 0 # molecule nr 29
103Ion_Type2_11 -0.350000000 -3.450000000 -0.854000000 0 # molecule nr 30
104Ion_Type1_21 -0.388000000 -4.167000000 -0.219000000 0 # molecule nr 31
105Ion_Type1_22 -0.224000000 -2.660000000 -0.327000000 0 # molecule nr 32
106Ion_Type2_12 2.750000000 -3.450000000 -0.854000000 0 # molecule nr 33
107Ion_Type1_23 2.734000000 -2.527000000 -0.597000000 0 # molecule nr 34
108Ion_Type1_24 2.410000000 -3.924000000 -0.093000000 0 # molecule nr 35
109Ion_Type2_13 -3.450000000 -0.350000000 -0.854000000 0 # molecule nr 36
110Ion_Type1_25 -3.665000000 0.319000000 -0.202000000 0 # molecule nr 37
111Ion_Type1_26 -3.940000000 -1.127000000 -0.581000000 0 # molecule nr 38
112Ion_Type2_14 -3.450000000 2.750000000 -0.854000000 0 # molecule nr 39
113Ion_Type1_27 -2.864000000 2.026000000 -0.631000000 0 # molecule nr 40
114Ion_Type1_28 -4.262000000 2.330000000 -1.141000000 0 # molecule nr 41
115Ion_Type2_15 2.750000000 2.750000000 -0.854000000 0 # molecule nr 42
116Ion_Type1_29 2.976000000 2.419000000 0.017000000 0 # molecule nr 43
117Ion_Type1_30 3.592000000 2.883000000 -1.293000000 0 # molecule nr 44
118Ion_Type2_16 -3.450000000 -3.450000000 2.246000000 0 # molecule nr 45
119Ion_Type1_31 -3.246000000 -2.771000000 1.601000000 0 # molecule nr 46
120Ion_Type1_32 -4.102000000 -3.053000000 2.825000000 0 # molecule nr 47
121Ion_Type2_17 -0.350000000 -3.450000000 2.246000000 0 # molecule nr 48
122Ion_Type1_33 0.034000000 -4.290000000 2.503000000 0 # molecule nr 49
123Ion_Type1_34 0.067000000 -2.803000000 2.817000000 0 # molecule nr 50
124Ion_Type2_18 2.750000000 -3.450000000 2.246000000 0 # molecule nr 51
125Ion_Type1_35 3.278000000 -2.669000000 2.418000000 0 # molecule nr 52
126Ion_Type1_36 2.248000000 -3.590000000 3.050000000 0 # molecule nr 53
127Ion_Type2_19 -3.450000000 -0.350000000 2.246000000 0 # molecule nr 54
128Ion_Type1_37 -4.009000000 -0.979000000 2.705000000 0 # molecule nr 55
129Ion_Type1_38 -2.618000000 -0.368000000 2.721000000 0 # molecule nr 56
130Ion_Type2_20 -3.450000000 2.750000000 2.246000000 0 # molecule nr 57
131Ion_Type1_39 -2.871000000 2.071000000 2.596000000 0 # molecule nr 58
132Ion_Type1_40 -3.055000000 3.005000000 1.411000000 0 # molecule nr 59
133Ion_Type2_21 -0.350000000 2.750000000 2.246000000 0 # molecule nr 60
134Ion_Type1_41 -0.895000000 2.539000000 3.005000000 0 # molecule nr 61
135Ion_Type1_42 0.474000000 3.071000000 2.615000000 0 # molecule nr 62
136Ion_Type2_22 2.750000000 2.750000000 2.246000000 0 # molecule nr 63
137Ion_Type1_43 2.127000000 2.133000000 2.633000000 0 # molecule nr 64
138Ion_Type1_44 3.614000000 2.395000000 2.461000000 0 # molecule nr 65
139Ion_Type2_23 -3.450000000 -3.450000000 5.346000000 0 # molecule nr 66
140Ion_Type1_45 -4.270000000 -3.580000000 4.868000000 0 # molecule nr 67
141Ion_Type1_46 -2.760000000 -3.612000000 4.701000000 0 # molecule nr 68
142Ion_Type2_24 -0.350000000 -3.450000000 5.346000000 0 # molecule nr 69
143Ion_Type1_47 -0.994000000 -3.755000000 5.987000000 0 # molecule nr 70
144Ion_Type1_48 0.406000000 -3.176000000 5.867000000 0 # molecule nr 71
145Ion_Type2_25 2.750000000 -3.450000000 5.346000000 0 # molecule nr 72
146Ion_Type1_49 3.193000000 -4.217000000 5.712000000 0 # molecule nr 73
147Ion_Type1_50 3.441000000 -2.795000000 5.238000000 0 # molecule nr 74
148Ion_Type2_26 -3.450000000 -0.350000000 5.346000000 0 # molecule nr 75
149Ion_Type1_51 -3.735000000 0.284000000 4.687000000 0 # molecule nr 76
150Ion_Type1_52 -2.556000000 -0.584000000 5.093000000 0 # molecule nr 77
151Ion_Type2_27 -0.350000000 -0.350000000 5.346000000 0 # molecule nr 78
152Ion_Type1_53 0.379000000 -0.556000000 5.933000000 0 # molecule nr 79
153Ion_Type1_54 -1.067000000 -0.088000000 5.926000000 0 # molecule nr 80
154Ion_Type2_28 2.750000000 -0.350000000 5.346000000 0 # molecule nr 81
155Ion_Type1_55 3.611000000 -0.524000000 5.728000000 0 # molecule nr 82
156Ion_Type1_56 2.123000000 -0.695000000 5.984000000 0 # molecule nr 83
157Ion_Type2_29 -3.450000000 2.750000000 5.346000000 0 # molecule nr 84
158Ion_Type1_57 -3.813000000 1.882000000 5.165000000 0 # molecule nr 85
159Ion_Type1_58 -2.500000000 2.638000000 5.286000000 0 # molecule nr 86
160Ion_Type2_30 -0.350000000 2.750000000 5.346000000 0 # molecule nr 87
161Ion_Type1_59 -0.250000000 3.494000000 4.751000000 0 # molecule nr 88
162Ion_Type1_60 -0.717000000 2.049000000 4.805000000 0 # molecule nr 89
163Ion_Type2_31 2.750000000 2.750000000 5.346000000 0 # molecule nr 90
164Ion_Type1_61 3.468000000 3.235000000 5.756000000 0 # molecule nr 91
165Ion_Type1_62 2.276000000 2.347000000 6.075000000 0 # molecule nr 92
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