source: tests/regression/Molecules/VerletIntegration/post/test.conf

Candidate_v1.6.1
Last change on this file was bcb593, checked in by Frederik Heber <heber@…>, 12 years ago

FIX: VerletIntegrationAction now assumes forces have just been calculated.

  • according to Wikipedia's Velocity_Verlet info, we first integrate position, then calculate forces, then integrate velocity. This assumes that forces based on next time step's position are already known. This is possible when parsed from file but not if they are calculated dynamically via fragmentation. Hence, we now integrate velocity from last time step to current, then integrate position from current time step to next. Then we are in the position to calculate forces and do this cycle again.
  • for this, VelocityVerletUpdate was split into ..X() and ..U() for independent integration of position and velocity.
  • VelocityVerletIntegration::operator() now first corrects forces, then integrates velocites, corrects them too and finally integrates positions according to the above new scheme.
  • removed option MDSteps from VerletIntegrationAction.
  • TESTFIX: Had to change regression rest on VerletIntegration since the cycle sequence has changed. It was nonsense before to have the forces already in some file respective to future position that actually first need to come out of the time integration.
  • Property mode set to 100644
File size: 5.3 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 10 # 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 1.003242e-01 5.239287e-04 0.000000e+00 # molecule nr 0
74Ion_Type1_2 9.782085945 2.645886050 4.425886024 0 1.003242e-01 5.239287e-04 0.000000e+00 # molecule nr 1
75Ion_Type1_3 10.672039608 3.904536878 3.535886037 0 1.003242e-01 5.239287e-04 0.000000e+00 # molecule nr 2
76Ion_Type1_4 8.532785963 4.787886018 2.645886050 0 1.003242e-01 5.239287e-04 0.000000e+00 # molecule nr 3
77Ion_Type1_5 8.532785963 4.787886018 4.425886024 0 1.003242e-01 5.239287e-04 0.000000e+00 # molecule nr 4
78Ion_Type1_6 6.393632318 3.904536877 3.535886037 0 1.003242e-01 5.239287e-04 0.000000e+00 # molecule nr 5
79Ion_Type1_7 7.283585982 2.645886050 2.645886050 0 1.003242e-01 5.239287e-04 0.000000e+00 # molecule nr 6
80Ion_Type1_8 7.283585982 2.645886050 4.425886024 0 1.003242e-01 5.239287e-04 0.000000e+00 # molecule nr 7
81Ion_Type2_1 9.782085945 3.275186040 3.535886037 0 9.984420e-02 4.396970e-05 0.000000e+00 # molecule nr 8
82Ion_Type2_2 8.532785963 4.158586027 3.535886037 0 9.984420e-02 4.396970e-05 0.000000e+00 # molecule nr 9
83Ion_Type2_3 7.283585982 3.275186040 3.535886037 0 9.984420e-02 4.396970e-05 0.000000e+00 # molecule nr 10
84
85Ion_Type1_1 9.783091811 2.645893914 2.645886050 0 # molecule nr 0
86Ion_Type1_2 9.783091811 2.645893914 4.425886024 0 # molecule nr 1
87Ion_Type1_3 10.673045474 3.904544742 3.535886037 0 # molecule nr 2
88Ion_Type1_4 8.533791829 4.787893882 2.645886050 0 # molecule nr 3
89Ion_Type1_5 8.533791829 4.787893882 4.425886024 0 # molecule nr 4
90Ion_Type1_6 6.394638184 3.904544741 3.535886037 0 # molecule nr 5
91Ion_Type1_7 7.284591848 2.645893914 2.645886050 0 # molecule nr 6
92Ion_Type1_8 7.284591848 2.645893914 4.425886024 0 # molecule nr 7
93Ion_Type2_1 9.783084607 3.275186700 3.535886037 0 # molecule nr 8
94Ion_Type2_2 8.533784625 4.158586687 3.535886037 0 # molecule nr 9
95Ion_Type2_3 7.284584644 3.275186700 3.535886037 0 # molecule nr 10
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