source: tests/regression/Tesselation/3/post/test.conf@ 92c52f

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 92c52f was ebcade, checked in by Frederik Heber <heber@…>, 16 years ago

Extended the testsuite to encompass the vital areas of molecuilder.

  • the vital areas are: simple geometry, Graph, fragmentation, tesselation
  • in molecuilder/tests a dir regression was added for each case with pre and post dirs. Pre contains files needed for the test, post contains results to compare to
  • builder.cpp: check for commands that need extra arguments that first arguments does not begin with '-' missing for many cases
  • Property mode set to 100644
File size: 8.5 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 3 # 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 46 1 1.0 3 3 1.00800000000 Hydrogen H
71Ion_Type2 27 6 1.0 3 3 12.01100000000 Carbon C
72Ion_Type3 1 8 1.0 3 3 15.99900000000 Oxygen O
73#Ion_TypeNr._Nr.R[0] R[1] R[2] MoveType (0 MoveIon, 1 FixedIon)
74Ion_Type2_1 0.523300000 -2.991800000 0.452900000 0 # molecule nr 0
75Ion_Type2_2 -0.569100000 -1.922300000 0.392500000 0 # molecule nr 1
76Ion_Type2_3 -0.350400000 -1.008900000 -0.842500000 0 # molecule nr 2
77Ion_Type2_4 -1.920700000 -2.572100000 0.110800000 0 # molecule nr 3
78Ion_Type2_5 -0.488100000 -1.028600000 1.616200000 0 # molecule nr 4
79Ion_Type2_6 1.105500000 -0.578300000 -0.835400000 0 # molecule nr 5
80Ion_Type2_7 -0.762400000 -1.935100000 -1.991700000 0 # molecule nr 6
81Ion_Type2_8 -3.050700000 -1.716000000 0.686300000 0 # molecule nr 7
82Ion_Type2_9 -2.030000000 -2.637800000 -1.432900000 0 # molecule nr 8
83Ion_Type2_10 0.949900000 -0.494400000 1.688800000 0 # molecule nr 9
84Ion_Type2_11 1.330100000 0.271600000 0.428100000 0 # molecule nr 10
85Ion_Type2_12 1.369700000 0.312600000 -2.056100000 0 # molecule nr 11
86Ion_Type2_13 -3.069600000 -0.357100000 -0.016400000 0 # molecule nr 12
87Ion_Type2_14 -4.389400000 -2.423100000 0.465400000 0 # molecule nr 13
88Ion_Type2_15 2.800900000 0.660000000 0.517200000 0 # molecule nr 14
89Ion_Type2_16 2.718800000 0.956000000 -1.935600000 0 # molecule nr 15
90Ion_Type2_17 -4.224300000 0.484200000 0.531100000 0 # molecule nr 16
91Ion_Type2_18 2.931000000 1.835800000 1.487600000 0 # molecule nr 17
92Ion_Type2_19 3.353500000 1.083700000 -0.816700000 0 # molecule nr 18
93Ion_Type2_20 3.641700000 -0.497700000 1.050400000 0 # molecule nr 19
94Ion_Type2_21 -4.243200000 1.843100000 -0.171600000 0 # molecule nr 20
95Ion_Type2_22 4.748600000 1.687300000 -0.810100000 0 # molecule nr 21
96Ion_Type2_23 5.069400000 -0.398000000 0.514800000 0 # molecule nr 22
97Ion_Type2_24 -5.397900000 2.684400000 0.375900000 0 # molecule nr 23
98Ion_Type2_25 5.501600000 1.056600000 0.370100000 0 # molecule nr 24
99Ion_Type2_26 -5.416800000 4.043400000 -0.326800000 0 # molecule nr 25
100Ion_Type2_27 -6.721600000 1.960400000 0.121800000 0 # molecule nr 26
101Ion_Type3_1 6.907700000 1.110600000 0.121400000 0 # molecule nr 27
102Ion_Type1_1 0.361200000 -3.628000000 1.323000000 0 # molecule nr 28
103Ion_Type1_2 0.488400000 -3.598300000 -0.452100000 0 # molecule nr 29
104Ion_Type1_3 1.498500000 -2.511200000 0.530800000 0 # molecule nr 30
105Ion_Type1_4 -1.003500000 -0.137600000 -0.792000000 0 # molecule nr 31
106Ion_Type1_5 -1.953400000 -3.575200000 0.536200000 0 # molecule nr 32
107Ion_Type1_6 -1.188300000 -0.199000000 1.517600000 0 # molecule nr 33
108Ion_Type1_7 -0.716500000 -1.604600000 2.512900000 0 # molecule nr 34
109Ion_Type1_8 1.762700000 -1.447900000 -0.834900000 0 # molecule nr 35
110Ion_Type1_9 -1.003000000 -1.358400000 -2.884800000 0 # molecule nr 36
111Ion_Type1_10 0.021700000 -2.662900000 -2.200800000 0 # molecule nr 37
112Ion_Type1_11 -2.888500000 -1.570600000 1.754300000 0 # molecule nr 38
113Ion_Type1_12 -2.057900000 -3.676500000 -1.762200000 0 # molecule nr 39
114Ion_Type1_13 -2.925900000 -2.114600000 -1.767200000 0 # molecule nr 40
115Ion_Type1_14 1.035300000 0.178500000 2.542000000 0 # molecule nr 41
116Ion_Type1_15 1.632500000 -1.332300000 1.830600000 0 # molecule nr 42
117Ion_Type1_16 0.727100000 1.177000000 0.359400000 0 # molecule nr 43
118Ion_Type1_17 1.337400000 -0.294200000 -2.961000000 0 # molecule nr 44
119Ion_Type1_18 0.603600000 1.085900000 -2.112600000 0 # molecule nr 45
120Ion_Type1_19 -2.126500000 0.158700000 0.164700000 0 # molecule nr 46
121Ion_Type1_20 -3.203400000 -0.504100000 -1.088100000 0 # molecule nr 47
122Ion_Type1_21 -5.180900000 -1.867900000 0.968700000 0 # molecule nr 48
123Ion_Type1_22 -4.602500000 -2.472100000 -0.602500000 0 # molecule nr 49
124Ion_Type1_23 -4.338500000 -3.432900000 0.872500000 0 # molecule nr 50
125Ion_Type1_24 3.191000000 1.321700000 -2.835400000 0 # molecule nr 51
126Ion_Type1_25 -5.167300000 -0.031600000 0.350100000 0 # molecule nr 52
127Ion_Type1_26 -4.090500000 0.631200000 1.602800000 0 # molecule nr 53
128Ion_Type1_27 2.813100000 1.477600000 2.510300000 0 # molecule nr 54
129Ion_Type1_28 3.913700000 2.293600000 1.373900000 0 # molecule nr 55
130Ion_Type1_29 2.159000000 2.573800000 1.269800000 0 # molecule nr 56
131Ion_Type1_30 3.660600000 -0.459300000 2.139600000 0 # molecule nr 57
132Ion_Type1_31 3.200700000 -1.441900000 0.731100000 0 # molecule nr 58
133Ion_Type1_32 -3.300200000 2.358900000 0.009400000 0 # molecule nr 59
134Ion_Type1_33 -4.377000000 1.696200000 -1.243300000 0 # molecule nr 60
135Ion_Type1_34 5.259300000 1.454700000 -1.744500000 0 # molecule nr 61
136Ion_Type1_35 4.686300000 2.767400000 -0.677500000 0 # molecule nr 62
137Ion_Type1_36 5.746000000 -0.903100000 1.204000000 0 # molecule nr 63
138Ion_Type1_37 5.121200000 -0.886700000 -0.458200000 0 # molecule nr 64
139Ion_Type1_38 -5.264100000 2.831400000 1.447600000 0 # molecule nr 65
140Ion_Type1_39 5.272700000 1.606800000 1.282800000 0 # molecule nr 66
141Ion_Type1_40 -6.239400000 4.642700000 0.063200000 0 # molecule nr 67
142Ion_Type1_41 -4.473800000 4.559100000 -0.145800000 0 # molecule nr 68
143Ion_Type1_42 -5.550600000 3.896400000 -1.398500000 0 # molecule nr 69
144Ion_Type1_43 -6.708100000 0.992300000 0.622400000 0 # molecule nr 70
145Ion_Type1_44 -7.544200000 2.559700000 0.511800000 0 # molecule nr 71
146Ion_Type1_45 -6.855400000 1.813400000 -0.949900000 0 # molecule nr 72
147Ion_Type1_46 7.139100000 2.044700000 0.026400000 0 # molecule nr 73
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