Fame error: one or more rate coefficients not properly estimated!

[faribas]

RMG-Java job with Pdep calculation crashed for Butane model with the following error message:

Solving PDepNetwork #1 (Butan)

Reading frequency database from /home/fariba/Code/RMG-Java/databases/RMG_database/frequencies_groups/
Frankie.exe wasn't fully successful: species 6 had output flag 6
Saving input file as 'frankie/dat.6.6' should you wish to debug.
FAME Error:
ERROR: One or more rate coefficients not properly estimated. See fame.log for details.
The message returned was:
A singular matrix was encountered.                                                                                              
ERROR: jing.rxn.PDepException: Fame output looks like an error occurred.
    at jing.rxn.FastMasterEqn.runPDepCalculation(FastMasterEqn.java:373)
    at jing.rxnSys.ReactionSystem.initializePDepNetwork(ReactionSystem.java:542)
    at jing.rxnSys.ReactionModelGenerator.initializeCoreEdgeModel(ReactionModelGenerator.java:3800)
    at jing.rxnSys.ReactionModelGenerator.initializeCoreEdgeReactionModel(ReactionModelGenerator.java:3922)
    at jing.rxnSys.ReactionModelGenerator.modelGeneration(ReactionModelGenerator.java:1331)
    at RMG.main(RMG.java:96)

ERROR: Fame output looks like an error occurred.
Could be because of insufficient memory and not actually a problem with FAME or the input files.
Try running fame.exe on its own.
Troublesome FAME input saved to ./fame/1_input.txt
Troublesome FAME result saved to ./fame/1_output.txt
CRITICAL: Error running FAME.

Here is the condition file:

Database: RMG_database

PrimaryThermoLibrary:
Name: GRIMech3.0
Location: GRI-Mech3.0
Name: RMG-minimal
Location: primaryThermoLibrary
END

PrimaryTransportLibrary:
Name: GRIMech3.0
Location: GRI-Mech3.0
END

ReadRestart: no
WriteRestart: yes

TemperatureModel: Constant (K) 1100 
PressureModel: Constant (atm)  2   

InitialStatus:
Butan (mol/cm3)   0.1
1 C 0 {2,S}
2 C 0 {1,S} {3,S}
3 C 0 {2,S} {4,S}
4 C 0 {3,S}
END

InertGas:
N2 (mol/cm3) 0.003
END

SpectroscopicDataEstimator: FrequencyGroups
PressureDependence: ModifiedStrongCollision
PDepKineticsModel: Chebyshev 4 4
TRange: (K) 300.0 3000.0 8
PRange: (bar) 0.01 100.0 5

FinishController:
(1) Goal Conversion: Butan 0.9
(2) Error Tolerance: 0.005

DynamicSimulator: DASSL
//Conversions: AUTO
Conversions: AUTOPRUNE
TerminationTolerance: 0.001
PruningTolerance: 1.0E-18
MinSpeciesForPruning: 1000
MaxEdgeSpeciesAfterPruning: 10000
Atol: 1e-9
Rtol: 1e-6

PrimaryKineticLibrary:
//Name: RMG-example
//Location: RMG_database/primaryReactionLibrary/Example
END

ReactionLibrary:
END

SeedMechanism:
//Name: Sabbe_pyr_butane 
//Location: Sabbe_pyr
//GenerateReactions: yes
END

ChemkinUnits:
A: moles
Ea: kcal/mol

[shamelmerchant]

I havent looked into the exact problem but I think its related to the low bath gas concentration you have specified.

[faribas]

Uhhh yes, I increased the bath gas concentration and working so far!

[rwest]

Excellent. Thanks Shamel. If it continues to work, please close the issue Fariba.