parameters


[0] = Current Parameters are: 

[Main]
kB: 8.6173323999999996e-05
timeUnit: 10.1805055000000007
job: Process_Search
randomSeed: -1
temperature: 300
quiet: false
writeLog: true
checkpoint: false
iniFilename: config.ini
conFilename: pos.con
finiteDifference: 0.0100000000000000002
maxForceCalls: 0
removeNetForce: true

[Potential]
potential: LJ
MPIPollPeriod: 0.25
MPIPotentialRank: -1
LAMMPSLogging: false
LAMMPSThreads: 0
EMTRasmussen: false
LogPotential: false
extPotPath: ./ext_pot

[AMS]
engine: 
forcefield: 
model: 
resources: 
xc: 
basis: 

[AMS_ENV]
amshome: 
scm_tmpdir: 
scmlicense: 
scm_pythondir: 
amsbin: 
amsresources: 

[XTBPot]
xtb_paramset: GFNFF
xtb_elec_temperature: 0
xtb_maxiter: 250
xtb_acc: 1

[Structure Comparison]
distanceDifference: 0.100000000000000006
neighborCutoff: 3.29999999999999982
checkRotation: false
indistinguishableAtoms: true
energyDifference: 0.0100000000000000002
removeTranslation: true

[Process Search]
processSearchMinimizeFirst: true
processSearchMinimizationOffset: 0.200000000000000011

[Saddle Search]
saddleMaxJumpAttempts: 3
saddleMaxIterations: 1000
saddleMethod: min_mode
saddleMinmodeMethod: dimer
saddleDisplaceType: load
saddleMaxEnergy: 20
saddleDisplaceMagnitude: 0.100000000000000006
saddleMaxSingleDisplace: 10
saddleDisplaceRadius: 4
saddleConvergedForce: 0
saddlePerpForceRatio: 0
saddleNonnegativeDisplacementAbort: false
saddleNonlocalCountAbort: 0
saddleNonlocalDistanceAbort: 0
saddleRemoveRotation: false
saddleDynamicsTemperature: 0
saddleDynamicsStateCheckIntervalInput: 100
saddleDynamicsStateCheckInterval: 9.8226949536052004
saddleDynamicsRecordIntervalInput: 10
saddleDynamicsRecordInterval: 0
saddleDynamicsLinearInterpolation: true
saddleDynamicsMaxInitCurvature: 0
saddleConfinePositive: false
saddleBowlBreakout: false
saddleBowlActive: 20
saddleConfinePositiveMinForce: 0.5
saddleConfinePositiveScaleRatio: 0.900000000000000022
saddleConfinePositiveBoost: 10
saddleConfinePositiveMinActive: 30
saddleZeroModeAbortCurvature: 0
saddleDisplaceAtomList: []

[Optimizers]
optMethod: CG
optConvergenceMetric: norm
optConvergenceMetricLabel: 
optMaxIterations: 1000
optMaxMove: 0.200000000000000011
optConvergedForce: 0.0100000000000000002
optTimeStepInput: 1
optTimeStep: 0
optMaxTimeStepInput: 2.5
optMaxTimeStep: 0.245567373840130027
optLBFGSMemory: 20
optLBFGSInverseCurvature: 0.0100000000000000002
optLBFGSMaxInverseCurvature: 0
optLBFGSAutoScale: true
optLBFGSAngleReset: true
optLBFGSDistanceReset: true
optQMSteepestDecent: false
optCGNoOvershooting: false
optCGKnockOutMaxMove: false
optCGLineSearch: false
optCGLineConverged: 0.100000000000000006
optCGLineSearchMaxIter: 10
optCGMaxIterBeforeReset: 0
optSDAlpha: 0.100000000000000006
optSDTwoPoint: false

[Refine]
refineOptMethod: None
refineThreshold: 0.5

[Dimer]
dimerRotationAngle: 0.0050000000000000001
dimerImproved: true
dimerConvergedAngle: 5
dimerMaxIterations: 1000
dimerOptMethod: cg
dimerRotationsMax: 10
dimerRotationsMin: 1
dimerTorqueMax: 1
dimerTorqueMin: 0.100000000000000006
dimerRemoveRotation: false

[GPR Dimer]
gprDimerRotationAngle: 0.0050000000000000001
gprDimerConvergedAngle: 0.0800000000000000017
gprDimerRelaxConvAngle: 0.00100000000000000002
gprDimerInitRotationsMax: 6
gprDimerRelaxRotationsMax: 10
gprDimerDivisorTdimerGP: 10
gprDimerMaxOuterIterations: 300
gprDimerMaxInnerIterations: 1000
gprDimerMidpointMaxDisp: 0.5
gprDimerRotOptMethod: lbfgs
gprDimerTransOptMethod: lbfgs
gprActiveRadius: 5
gprDimerSep: 0.0100000000000000002
gprDimerConvStep: 0.100000000000000006
gprDimerMaxStep: 0.100000000000000006
gprForceThreshold: 0.0100000000000000002
gprDimerRatioAtLimit: 0.666669999999999985
gprDimerInitRotGP: false
gprDimerInitTransGP: false
gprDimerManyIterations: true
gprDimerHyperOptMethod: scg
gprDimerSigma2: 1.00000000000000002e-08
gprDimerJitterSigma2: 0
gprDimerNoiseSigma2: 1.00000000000000002e-08
gprDimerPriorMu: 0
gprDimerPriorSigma2: 1
gprDimerPriorNu: 20
gprOptCheckDerivatives: false
gprOptMaxIterations: 400
gprOptTolFunc: 0.000100000000000000005
gprOptTolSol: 0.000100000000000000005
gprOptLambdaLimit: 100000000000000000
gprOptLambdaInit: 10
gprUsePrune: false
gprPruneBegin: 8
gprPruneNVals: 3
gprPruneThreshold: 0.5
gprReportLevel: 1
gprDebugLevel: 2
gprDebugOutDir: output
gprDebugPosFile: position
gprDebugEnergyFile: energy
gprDebugGradFile: gradient
gprDebugOutExt: dat
gprDebugOffsetMidPoint: 3
gprDebugDy: 0.100000000000000006
gprDebugDz: 0.100000000000000006

[Surrogate]
use_surrogate: false
sub_job: Unknown
gp_uncertainty: 0.0500000000000000028
gp_linear_path_always: false
surrogatePotential: CatLearn

[CatLearn]
catl_path: 
catl_model: gp
catl_prior: median
catl_use_deriv: true
catl_use_fingerprint: false
catl_parallel: false

[ASE ORCA]
orca_path: 
orca_nproc: 1
orca_sline: 

[Lanczos]
lanczosTolerance: 0.0100000000000000002
lanczosMaxIterations: 20
lanczosQuitEarly: true

[Prefactor]
prefactorDefaultValue: 0
prefactorMaxValue: 1e+21
prefactorMinValue: 1000000000
prefactorWithinRadius: 3.29999999999999982
prefactorMinDisplacement: 0.25
prefactorRate: htst
prefactorConfiguration: reactant
prefactorAllFreeAtoms: false
prefactorFilterScheme: fraction
prefactorFilterFraction: 0.900000000000000022

[Hessian]
hessianAtomList: All
hessianZeroFreqValue: 9.99999999999999955e-07

[Nudged Elastic Band]
nebImages: 5
nebMaxIterations: 1000
nebSpring: 5
nebClimbingImageMethod: true
nebClimbingImageConvergedOnly: true
nebOldTangent: false
nebDoublyNudged: false
nebDoublyNudgedSwitching: false
nebOptMethod: 
nebElasticBand: false
nebConvergedForce: 0.0100000000000000002
nebKSPMin: 0.969999999999999973
nebKSPMax: 9.69999999999999929
nebEnergyWeighted: false

[Dynamics]
mdTimeStepInput: 1
mdTimeStep: 0.0982269495360520162
mdTimeInput: 1000
mdTime: 98.226949536052004
mdSteps: 1000

[Parallel Replica]
parrepRefineTransition: true
parrepAutoStop: false
parrepDephaseLoopStop: false
parrepDephaseTimeInput: 1000
parrepDephaseTime: 98.226949536052004
parrepDephaseLoopMax: 5
parrepStateCheckIntervalInput: 1000
parrepStateCheckInterval: 98.226949536052004
parrepRecordIntervalInput: 50
parrepRecordInterval: 4.9113474768026002
parrepCorrTimeInput: 1000
parrepCorrTime: 98.226949536052004

[TAD]
tadLowT: 300
tadMinPrefactor: 0.00100000000000000002
tadConfidence: 0.00100000000000000002

[Thermostat]
thermostat: none
thermoAndersenAlpha: 1
thermoAndersenTcolInput: 100
thermoAndersenTcol: 0
thermoNoseMass: 1
thermoLangevinFrictionInput: 0.0100000000000000002
thermoLangevinFriction: 0.101805055000000005

[Parallel Replica]
repexcTemperatureDistribution: exponential
repexcReplicas: 10
repexcExchangeTrials: 10
repexcSamplingTimeInput: 1000
repexcSamplingTime: 98.226949536052004
repexcTemperatureHigh: 0
repexcTemperatureLow: 0
repexcExchangePeriodInput: 0
repexcExchangePeriod: 100

[Hyperdynamics]
biasPotential: none
bondBoostBALS: ALL
bondBoostRMDTimeInput: 100
bondBoostRMDTime: 9.8226949536052004
bondBoostDVMAX: 0
bondBoostQRR: 0.200000000000000011
bondBoostPRR: 0.949999999999999956
bondBoostQcut: 3
basinHoppingDisplacement: 0.5
basinHoppingInitialRandomStructureProbability: 0
basinHoppingPushApartDistance: 0.400000000000000022
basinHoppingSteps: 10000
basinHoppingQuenchingSteps: 0
basinHoppingSignificantStructure: true
basinHoppingSingleAtomDisplace: false
basinHoppingDisplacementAlgorithm: standard
basinHoppingDisplacementDistribution: uniform
basinHoppingSwapProbability: 0
basinHoppingJumpMax: 10
basinHoppingJumpSteps: 0
basinHoppingAdjustDisplacement: true
basinHoppingAdjustPeriod: 10
basinHoppingAdjustFraction: 0.0500000000000000028
basinHoppingTargetRatio: 0.5
basinHoppingWriteUnique: false
basinHoppingStopEnergy (-DBL_MAX): -1.79769313486231571e+308

[Global Optimization]
globalOptimizationMoveMethod: md
globalOptimizationDecisionMethod: npew
globalOptimizationSteps: 10000
globalOptimizationBeta: 1.05000000000000004
globalOptimizationAlpha: 1.02000000000000002
globalOptimizationMdmin: 3
globalOptimizationTargetEnergy: -1.00000000000000008e+50

[Monte Carlo]
monteCarloStepSize: 0.0050000000000000001
monteCarloSteps: 1000

[BGSD]
alpha: 10
beta: 0.200000000000000011
gradientfinitedifference: 9.99999999999999955e-07
Hforceconvergence: 0.0100000000000000002
grad2energyconvergence: 9.99999999999999955e-07
grad2forceconvergence: 0.000100000000000000005

[Debug]
writeMovies: false
writeMoviesInterval: 1


