source: tests/regression/Simple_configuration/8/post/test.conf@ 5d12d2

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 5d12d2 was 9b7db1, checked in by Frederik Heber <heber@…>, 15 years ago

Added case '-R' (removing atoms outside of sphere) to testsuite.

  • basically works, but molecuilder crashes with SIGABT when destroying world.
  • Property mode set to 100644
File size: 13.1 KB
RevLine 
[9b7db1]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 3 # 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 1 # 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 1 # 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 98 1 1.0 3 3 1.00800000000 Hydrogen H
71Ion_Type2 3 6 1.0 3 3 12.01100000000 Carbon C
72Ion_Type3 43 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 9.782085945 3.275186040 3.535886037 0 # molecule nr 0
75Ion_Type2_2 8.532785963 4.158586027 3.535886037 0 # molecule nr 1
76Ion_Type2_3 7.283585982 3.275186040 3.535886037 0 # molecule nr 2
77Ion_Type1_1 9.782085945 2.645886050 2.645886050 0 # molecule nr 3
78Ion_Type1_2 9.782085945 2.645886050 4.425886024 0 # molecule nr 4
79Ion_Type1_3 10.672039608 3.904536878 3.535886037 0 # molecule nr 5
80Ion_Type1_4 8.532785963 4.787886018 2.645886050 0 # molecule nr 6
81Ion_Type1_5 8.532785963 4.787886018 4.425886024 0 # molecule nr 7
82Ion_Type1_6 6.393632318 3.904536877 3.535886037 0 # molecule nr 8
83Ion_Type1_7 7.283585982 2.645886050 2.645886050 0 # molecule nr 9
84Ion_Type1_8 7.283585982 2.645886050 4.425886024 0 # molecule nr 10
85Ion_Type1_9 0.758602000 2.857142857 3.865710857 0 # molecule nr 11
86Ion_Type1_10 0.758602000 2.857142857 2.857142857 0 # molecule nr 12
87Ion_Type1_11 0.758602000 2.857142857 5.714285714 0 # molecule nr 13
88Ion_Type1_12 0.758602000 5.714285714 3.865710857 0 # molecule nr 14
89Ion_Type1_13 0.758602000 5.714285714 2.857142857 0 # molecule nr 15
90Ion_Type3_1 2.857142857 0.000000000 0.504284000 0 # molecule nr 16
91Ion_Type1_14 3.615744857 0.000000000 1.008568000 0 # molecule nr 17
92Ion_Type1_15 3.615744857 0.000000000 0.000000000 0 # molecule nr 18
93Ion_Type3_2 2.857142857 0.000000000 3.361426857 0 # molecule nr 19
94Ion_Type1_16 3.615744857 0.000000000 3.865710857 0 # molecule nr 20
95Ion_Type1_17 3.615744857 0.000000000 2.857142857 0 # molecule nr 21
96Ion_Type3_3 2.857142857 0.000000000 6.218569714 0 # molecule nr 22
97Ion_Type1_18 3.615744857 0.000000000 6.722853714 0 # molecule nr 23
98Ion_Type1_19 3.615744857 0.000000000 5.714285714 0 # molecule nr 24
99Ion_Type3_4 2.857142857 2.857142857 0.504284000 0 # molecule nr 25
100Ion_Type1_20 3.615744857 2.857142857 1.008568000 0 # molecule nr 26
101Ion_Type1_21 3.615744857 2.857142857 0.000000000 0 # molecule nr 27
102Ion_Type3_5 2.857142857 2.857142857 3.361426857 0 # molecule nr 28
103Ion_Type1_22 3.615744857 2.857142857 3.865710857 0 # molecule nr 29
104Ion_Type1_23 3.615744857 2.857142857 2.857142857 0 # molecule nr 30
105Ion_Type3_6 2.857142857 2.857142857 6.218569714 0 # molecule nr 31
106Ion_Type1_24 3.615744857 2.857142857 6.722853714 0 # molecule nr 32
107Ion_Type1_25 3.615744857 2.857142857 5.714285714 0 # molecule nr 33
108Ion_Type1_26 3.615744857 2.857142857 8.571428571 0 # molecule nr 34
109Ion_Type3_7 2.857142857 5.714285714 0.504284000 0 # molecule nr 35
110Ion_Type1_27 3.615744857 5.714285714 1.008568000 0 # molecule nr 36
111Ion_Type1_28 3.615744857 5.714285714 0.000000000 0 # molecule nr 37
112Ion_Type3_8 2.857142857 5.714285714 3.361426857 0 # molecule nr 38
113Ion_Type1_29 3.615744857 5.714285714 3.865710857 0 # molecule nr 39
114Ion_Type1_30 3.615744857 5.714285714 2.857142857 0 # molecule nr 40
115Ion_Type3_9 2.857142857 5.714285714 6.218569714 0 # molecule nr 41
116Ion_Type1_31 3.615744857 5.714285714 6.722853714 0 # molecule nr 42
117Ion_Type1_32 3.615744857 5.714285714 5.714285714 0 # molecule nr 43
118Ion_Type1_33 3.615744857 5.714285714 8.571428571 0 # molecule nr 44
119Ion_Type1_34 3.615744857 8.571428571 1.008568000 0 # molecule nr 45
120Ion_Type3_10 2.857142857 8.571428571 3.361426857 0 # molecule nr 46
121Ion_Type1_35 3.615744857 8.571428571 3.865710857 0 # molecule nr 47
122Ion_Type1_36 3.615744857 8.571428571 2.857142857 0 # molecule nr 48
123Ion_Type1_37 3.615744857 8.571428571 5.714285714 0 # molecule nr 49
124Ion_Type3_11 5.714285714 0.000000000 0.504284000 0 # molecule nr 50
125Ion_Type1_38 6.472887714 0.000000000 1.008568000 0 # molecule nr 51
126Ion_Type1_39 6.472887714 0.000000000 0.000000000 0 # molecule nr 52
127Ion_Type3_12 5.714285714 0.000000000 3.361426857 0 # molecule nr 53
128Ion_Type1_40 6.472887714 0.000000000 3.865710857 0 # molecule nr 54
129Ion_Type1_41 6.472887714 0.000000000 2.857142857 0 # molecule nr 55
130Ion_Type3_13 5.714285714 0.000000000 6.218569714 0 # molecule nr 56
131Ion_Type1_42 6.472887714 0.000000000 6.722853714 0 # molecule nr 57
132Ion_Type1_43 6.472887714 0.000000000 5.714285714 0 # molecule nr 58
133Ion_Type3_14 5.714285714 0.000000000 9.075712571 0 # molecule nr 59
134Ion_Type1_44 6.472887714 0.000000000 9.579996571 0 # molecule nr 60
135Ion_Type1_45 6.472887714 0.000000000 8.571428571 0 # molecule nr 61
136Ion_Type3_15 5.714285714 2.857142857 0.504284000 0 # molecule nr 62
137Ion_Type1_46 6.472887714 2.857142857 0.000000000 0 # molecule nr 63
138Ion_Type3_16 5.714285714 2.857142857 6.218569714 0 # molecule nr 64
139Ion_Type1_47 6.472887714 2.857142857 6.722853714 0 # molecule nr 65
140Ion_Type3_17 5.714285714 2.857142857 9.075712571 0 # molecule nr 66
141Ion_Type1_48 6.472887714 2.857142857 9.579996571 0 # molecule nr 67
142Ion_Type1_49 6.472887714 2.857142857 8.571428571 0 # molecule nr 68
143Ion_Type3_18 5.714285714 5.714285714 0.504284000 0 # molecule nr 69
144Ion_Type1_50 6.472887714 5.714285714 1.008568000 0 # molecule nr 70
145Ion_Type1_51 6.472887714 5.714285714 0.000000000 0 # molecule nr 71
146Ion_Type3_19 5.714285714 5.714285714 6.218569714 0 # molecule nr 72
147Ion_Type1_52 6.472887714 5.714285714 6.722853714 0 # molecule nr 73
148Ion_Type1_53 6.472887714 5.714285714 5.714285714 0 # molecule nr 74
149Ion_Type3_20 5.714285714 5.714285714 9.075712571 0 # molecule nr 75
150Ion_Type1_54 6.472887714 5.714285714 9.579996571 0 # molecule nr 76
151Ion_Type1_55 6.472887714 5.714285714 8.571428571 0 # molecule nr 77
152Ion_Type3_21 5.714285714 8.571428571 0.504284000 0 # molecule nr 78
153Ion_Type1_56 6.472887714 8.571428571 1.008568000 0 # molecule nr 79
154Ion_Type1_57 6.472887714 8.571428571 0.000000000 0 # molecule nr 80
155Ion_Type3_22 5.714285714 8.571428571 3.361426857 0 # molecule nr 81
156Ion_Type1_58 6.472887714 8.571428571 3.865710857 0 # molecule nr 82
157Ion_Type1_59 6.472887714 8.571428571 2.857142857 0 # molecule nr 83
158Ion_Type3_23 5.714285714 8.571428571 6.218569714 0 # molecule nr 84
159Ion_Type1_60 6.472887714 8.571428571 6.722853714 0 # molecule nr 85
160Ion_Type1_61 6.472887714 8.571428571 5.714285714 0 # molecule nr 86
161Ion_Type3_24 8.571428571 0.000000000 0.504284000 0 # molecule nr 87
162Ion_Type1_62 9.330030571 0.000000000 1.008568000 0 # molecule nr 88
163Ion_Type1_63 9.330030571 0.000000000 0.000000000 0 # molecule nr 89
164Ion_Type3_25 8.571428571 0.000000000 3.361426857 0 # molecule nr 90
165Ion_Type1_64 9.330030571 0.000000000 3.865710857 0 # molecule nr 91
166Ion_Type1_65 9.330030571 0.000000000 2.857142857 0 # molecule nr 92
167Ion_Type3_26 8.571428571 0.000000000 6.218569714 0 # molecule nr 93
168Ion_Type1_66 9.330030571 0.000000000 6.722853714 0 # molecule nr 94
169Ion_Type1_67 9.330030571 0.000000000 5.714285714 0 # molecule nr 95
170Ion_Type3_27 8.571428571 0.000000000 9.075712571 0 # molecule nr 96
171Ion_Type1_68 9.330030571 0.000000000 8.571428571 0 # molecule nr 97
172Ion_Type3_28 8.571428571 2.857142857 0.504284000 0 # molecule nr 98
173Ion_Type1_69 9.330030571 2.857142857 0.000000000 0 # molecule nr 99
174Ion_Type1_70 9.330030571 2.857142857 6.722853714 0 # molecule nr 100
175Ion_Type3_29 8.571428571 2.857142857 9.075712571 0 # molecule nr 101
176Ion_Type1_71 9.330030571 2.857142857 9.579996571 0 # molecule nr 102
177Ion_Type1_72 9.330030571 2.857142857 8.571428571 0 # molecule nr 103
178Ion_Type3_30 8.571428571 5.714285714 0.504284000 0 # molecule nr 104
179Ion_Type1_73 9.330030571 5.714285714 0.000000000 0 # molecule nr 105
180Ion_Type1_74 9.330030571 5.714285714 6.722853714 0 # molecule nr 106
181Ion_Type3_31 8.571428571 5.714285714 9.075712571 0 # molecule nr 107
182Ion_Type1_75 9.330030571 5.714285714 9.579996571 0 # molecule nr 108
183Ion_Type1_76 9.330030571 5.714285714 8.571428571 0 # molecule nr 109
184Ion_Type3_32 8.571428571 8.571428571 0.504284000 0 # molecule nr 110
185Ion_Type1_77 9.330030571 8.571428571 1.008568000 0 # molecule nr 111
186Ion_Type1_78 9.330030571 8.571428571 0.000000000 0 # molecule nr 112
187Ion_Type3_33 8.571428571 8.571428571 3.361426857 0 # molecule nr 113
188Ion_Type1_79 9.330030571 8.571428571 3.865710857 0 # molecule nr 114
189Ion_Type1_80 9.330030571 8.571428571 2.857142857 0 # molecule nr 115
190Ion_Type3_34 8.571428571 8.571428571 6.218569714 0 # molecule nr 116
191Ion_Type1_81 9.330030571 8.571428571 6.722853714 0 # molecule nr 117
192Ion_Type1_82 9.330030571 8.571428571 5.714285714 0 # molecule nr 118
193Ion_Type3_35 11.428571429 0.000000000 0.504284000 0 # molecule nr 119
194Ion_Type1_83 12.187173429 0.000000000 1.008568000 0 # molecule nr 120
195Ion_Type1_84 12.187173429 0.000000000 0.000000000 0 # molecule nr 121
196Ion_Type3_36 11.428571429 0.000000000 3.361426857 0 # molecule nr 122
197Ion_Type1_85 12.187173429 0.000000000 3.865710857 0 # molecule nr 123
198Ion_Type1_86 12.187173429 0.000000000 2.857142857 0 # molecule nr 124
199Ion_Type3_37 11.428571429 0.000000000 6.218569714 0 # molecule nr 125
200Ion_Type1_87 12.187173429 0.000000000 6.722853714 0 # molecule nr 126
201Ion_Type1_88 12.187173429 0.000000000 5.714285714 0 # molecule nr 127
202Ion_Type3_38 11.428571429 2.857142857 0.504284000 0 # molecule nr 128
203Ion_Type1_89 12.187173429 2.857142857 1.008568000 0 # molecule nr 129
204Ion_Type1_90 12.187173429 2.857142857 0.000000000 0 # molecule nr 130
205Ion_Type3_39 11.428571429 2.857142857 6.218569714 0 # molecule nr 131
206Ion_Type1_91 12.187173429 2.857142857 6.722853714 0 # molecule nr 132
207Ion_Type1_92 12.187173429 2.857142857 5.714285714 0 # molecule nr 133
208Ion_Type3_40 11.428571429 2.857142857 9.075712571 0 # molecule nr 134
209Ion_Type3_41 11.428571429 5.714285714 0.504284000 0 # molecule nr 135
210Ion_Type1_93 12.187173429 5.714285714 1.008568000 0 # molecule nr 136
211Ion_Type1_94 12.187173429 5.714285714 0.000000000 0 # molecule nr 137
212Ion_Type1_95 12.187173429 5.714285714 3.865710857 0 # molecule nr 138
213Ion_Type1_96 12.187173429 5.714285714 2.857142857 0 # molecule nr 139
214Ion_Type3_42 11.428571429 5.714285714 6.218569714 0 # molecule nr 140
215Ion_Type1_97 12.187173429 5.714285714 6.722853714 0 # molecule nr 141
216Ion_Type1_98 12.187173429 5.714285714 5.714285714 0 # molecule nr 142
217Ion_Type3_43 11.428571429 8.571428571 3.361426857 0 # molecule nr 143
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