source: tests/regression/Molecules/LinearInterpolationofTrajectories/post/teststep.conf@ 341f22

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 341f22 was eb33c4, checked in by Frederik Heber <heber@…>, 14 years ago

LinearInterpolationofTrajectoriesAction only interpolates, does not save.

  • This should make the action more versatile.
  • Saving generated paths can easily be done (and is done so for regression test) by a specific SaveSelected..Action.
  • Property mode set to 100644
File size: 10.6 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 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 10 # 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 10 # 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 10 # here: specifying both maximum number of SpinUp- and -Down-states
58PsiMaxNoUp 10 # here: specifying maximum number of SpinUp-states
59PsiMaxNoDown 10 # 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 8 1 1.0 3 3 1.00800000000 Hydrogen H
71Ion_Type2 3 6 1.0 3 3 12.01100000000 Carbon C
72#Ion_TypeNr._Nr.R[0] R[1] R[2] MoveType (0 MoveIon, 1 FixedIon)
73Ion_Type1_1 9.782085945 2.645886050 2.645886050 0 # molecule nr 0
74Ion_Type1_2 9.782085945 2.645886050 4.425886024 0 # molecule nr 1
75Ion_Type1_3 10.672039608 3.904536878 3.535886037 0 # molecule nr 2
76Ion_Type1_4 8.532785963 4.787886018 2.645886050 0 # molecule nr 3
77Ion_Type1_5 8.532785963 4.787886018 4.425886024 0 # molecule nr 4
78Ion_Type1_6 6.393632318 3.904536877 3.535886037 0 # molecule nr 5
79Ion_Type1_7 7.283585982 2.645886050 2.645886050 0 # molecule nr 6
80Ion_Type1_8 7.283585982 2.645886050 4.425886024 0 # molecule nr 7
81Ion_Type2_1 9.782085945 3.275186040 3.535886037 0 # molecule nr 8
82Ion_Type2_2 8.532785963 4.158586027 3.535886037 0 # molecule nr 9
83Ion_Type2_3 7.283585982 3.275186040 3.535886037 0 # molecule nr 10
84
85Ion_Type1_1 9.804308167 2.645886050 2.645886050 0 # molecule nr 0
86Ion_Type1_2 9.804308167 2.645886050 4.425886024 0 # molecule nr 1
87Ion_Type1_3 10.694261830 3.904536878 3.535886037 0 # molecule nr 2
88Ion_Type1_4 8.555008185 4.787886018 2.645886050 0 # molecule nr 3
89Ion_Type1_5 8.555008185 4.787886018 4.425886024 0 # molecule nr 4
90Ion_Type1_6 6.415854540 3.904536877 3.535886037 0 # molecule nr 5
91Ion_Type1_7 7.305808204 2.645886050 2.645886050 0 # molecule nr 6
92Ion_Type1_8 7.305808204 2.645886050 4.425886024 0 # molecule nr 7
93Ion_Type2_1 9.804308167 3.275186040 3.535886037 0 # molecule nr 8
94Ion_Type2_2 8.555008185 4.158586027 3.535886037 0 # molecule nr 9
95Ion_Type2_3 7.305808204 3.275186040 3.535886037 0 # molecule nr 10
96
97Ion_Type1_1 9.826530389 2.645886050 2.645886050 0 # molecule nr 0
98Ion_Type1_2 9.826530389 2.645886050 4.425886024 0 # molecule nr 1
99Ion_Type1_3 10.716484052 3.904536878 3.535886037 0 # molecule nr 2
100Ion_Type1_4 8.577230407 4.787886018 2.645886050 0 # molecule nr 3
101Ion_Type1_5 8.577230407 4.787886018 4.425886024 0 # molecule nr 4
102Ion_Type1_6 6.438076762 3.904536877 3.535886037 0 # molecule nr 5
103Ion_Type1_7 7.328030426 2.645886050 2.645886050 0 # molecule nr 6
104Ion_Type1_8 7.328030426 2.645886050 4.425886024 0 # molecule nr 7
105Ion_Type2_1 9.826530389 3.275186040 3.535886037 0 # molecule nr 8
106Ion_Type2_2 8.577230407 4.158586027 3.535886037 0 # molecule nr 9
107Ion_Type2_3 7.328030426 3.275186040 3.535886037 0 # molecule nr 10
108
109Ion_Type1_1 9.848752612 2.645886050 2.645886050 0 # molecule nr 0
110Ion_Type1_2 9.848752612 2.645886050 4.425886024 0 # molecule nr 1
111Ion_Type1_3 10.738706275 3.904536878 3.535886037 0 # molecule nr 2
112Ion_Type1_4 8.599452630 4.787886018 2.645886050 0 # molecule nr 3
113Ion_Type1_5 8.599452630 4.787886018 4.425886024 0 # molecule nr 4
114Ion_Type1_6 6.460298985 3.904536877 3.535886037 0 # molecule nr 5
115Ion_Type1_7 7.350252649 2.645886050 2.645886050 0 # molecule nr 6
116Ion_Type1_8 7.350252649 2.645886050 4.425886024 0 # molecule nr 7
117Ion_Type2_1 9.848752612 3.275186040 3.535886037 0 # molecule nr 8
118Ion_Type2_2 8.599452630 4.158586027 3.535886037 0 # molecule nr 9
119Ion_Type2_3 7.350252649 3.275186040 3.535886037 0 # molecule nr 10
120
121Ion_Type1_1 9.870974834 2.645886050 2.645886050 0 # molecule nr 0
122Ion_Type1_2 9.870974834 2.645886050 4.425886024 0 # molecule nr 1
123Ion_Type1_3 10.760928497 3.904536878 3.535886037 0 # molecule nr 2
124Ion_Type1_4 8.621674852 4.787886018 2.645886050 0 # molecule nr 3
125Ion_Type1_5 8.621674852 4.787886018 4.425886024 0 # molecule nr 4
126Ion_Type1_6 6.482521207 3.904536877 3.535886037 0 # molecule nr 5
127Ion_Type1_7 7.372474871 2.645886050 2.645886050 0 # molecule nr 6
128Ion_Type1_8 7.372474871 2.645886050 4.425886024 0 # molecule nr 7
129Ion_Type2_1 9.870974834 3.275186040 3.535886037 0 # molecule nr 8
130Ion_Type2_2 8.621674852 4.158586027 3.535886037 0 # molecule nr 9
131Ion_Type2_3 7.372474871 3.275186040 3.535886037 0 # molecule nr 10
132
133Ion_Type1_1 9.893197056 2.645886050 2.645886050 0 # molecule nr 0
134Ion_Type1_2 9.893197056 2.645886050 4.425886024 0 # molecule nr 1
135Ion_Type1_3 10.783150719 3.904536878 3.535886037 0 # molecule nr 2
136Ion_Type1_4 8.643897074 4.787886018 2.645886050 0 # molecule nr 3
137Ion_Type1_5 8.643897074 4.787886018 4.425886024 0 # molecule nr 4
138Ion_Type1_6 6.504743429 3.904536877 3.535886037 0 # molecule nr 5
139Ion_Type1_7 7.394697093 2.645886050 2.645886050 0 # molecule nr 6
140Ion_Type1_8 7.394697093 2.645886050 4.425886024 0 # molecule nr 7
141Ion_Type2_1 9.893197056 3.275186040 3.535886037 0 # molecule nr 8
142Ion_Type2_2 8.643897074 4.158586027 3.535886037 0 # molecule nr 9
143Ion_Type2_3 7.394697093 3.275186040 3.535886037 0 # molecule nr 10
144
145Ion_Type1_1 9.915419278 2.645886050 2.645886050 0 # molecule nr 0
146Ion_Type1_2 9.915419278 2.645886050 4.425886024 0 # molecule nr 1
147Ion_Type1_3 10.805372941 3.904536878 3.535886037 0 # molecule nr 2
148Ion_Type1_4 8.666119296 4.787886018 2.645886050 0 # molecule nr 3
149Ion_Type1_5 8.666119296 4.787886018 4.425886024 0 # molecule nr 4
150Ion_Type1_6 6.526965651 3.904536877 3.535886037 0 # molecule nr 5
151Ion_Type1_7 7.416919315 2.645886050 2.645886050 0 # molecule nr 6
152Ion_Type1_8 7.416919315 2.645886050 4.425886024 0 # molecule nr 7
153Ion_Type2_1 9.915419278 3.275186040 3.535886037 0 # molecule nr 8
154Ion_Type2_2 8.666119296 4.158586027 3.535886037 0 # molecule nr 9
155Ion_Type2_3 7.416919315 3.275186040 3.535886037 0 # molecule nr 10
156
157Ion_Type1_1 9.937641501 2.645886050 2.645886050 0 # molecule nr 0
158Ion_Type1_2 9.937641501 2.645886050 4.425886024 0 # molecule nr 1
159Ion_Type1_3 10.827595164 3.904536878 3.535886037 0 # molecule nr 2
160Ion_Type1_4 8.688341519 4.787886018 2.645886050 0 # molecule nr 3
161Ion_Type1_5 8.688341519 4.787886018 4.425886024 0 # molecule nr 4
162Ion_Type1_6 6.549187874 3.904536877 3.535886037 0 # molecule nr 5
163Ion_Type1_7 7.439141538 2.645886050 2.645886050 0 # molecule nr 6
164Ion_Type1_8 7.439141538 2.645886050 4.425886024 0 # molecule nr 7
165Ion_Type2_1 9.937641501 3.275186040 3.535886037 0 # molecule nr 8
166Ion_Type2_2 8.688341519 4.158586027 3.535886037 0 # molecule nr 9
167Ion_Type2_3 7.439141538 3.275186040 3.535886037 0 # molecule nr 10
168
169Ion_Type1_1 9.959863723 2.645886050 2.645886050 0 # molecule nr 0
170Ion_Type1_2 9.959863723 2.645886050 4.425886024 0 # molecule nr 1
171Ion_Type1_3 10.849817386 3.904536878 3.535886037 0 # molecule nr 2
172Ion_Type1_4 8.710563741 4.787886018 2.645886050 0 # molecule nr 3
173Ion_Type1_5 8.710563741 4.787886018 4.425886024 0 # molecule nr 4
174Ion_Type1_6 6.571410096 3.904536877 3.535886037 0 # molecule nr 5
175Ion_Type1_7 7.461363760 2.645886050 2.645886050 0 # molecule nr 6
176Ion_Type1_8 7.461363760 2.645886050 4.425886024 0 # molecule nr 7
177Ion_Type2_1 9.959863723 3.275186040 3.535886037 0 # molecule nr 8
178Ion_Type2_2 8.710563741 4.158586027 3.535886037 0 # molecule nr 9
179Ion_Type2_3 7.461363760 3.275186040 3.535886037 0 # molecule nr 10
180
181Ion_Type1_1 9.982085945 2.645886050 2.645886050 0 # molecule nr 0
182Ion_Type1_2 9.982085945 2.645886050 4.425886024 0 # molecule nr 1
183Ion_Type1_3 10.872039608 3.904536878 3.535886037 0 # molecule nr 2
184Ion_Type1_4 8.732785963 4.787886018 2.645886050 0 # molecule nr 3
185Ion_Type1_5 8.732785963 4.787886018 4.425886024 0 # molecule nr 4
186Ion_Type1_6 6.593632318 3.904536877 3.535886037 0 # molecule nr 5
187Ion_Type1_7 7.483585982 2.645886050 2.645886050 0 # molecule nr 6
188Ion_Type1_8 7.483585982 2.645886050 4.425886024 0 # molecule nr 7
189Ion_Type2_1 9.982085945 3.275186040 3.535886037 0 # molecule nr 8
190Ion_Type2_2 8.732785963 4.158586027 3.535886037 0 # molecule nr 9
191Ion_Type2_3 7.483585982 3.275186040 3.535886037 0 # molecule nr 10
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