jdmo
commented
14 years ago this was the condition file:
Database: RMG_database
//MaxCarbonNumberPerSpecies:
//MaxOxygenNumberPerSpecies:
//MaxRadicalNumberPerSpecies:
//MaxSulfurNumberPerSpecies:
//MaxSiliconNumberPerSpecies:
//MaxHeavyAtomPerSpecies:
PrimaryThermoLibrary:
Name: GRIMech3.0
Location: GRI-Mech3.0
Name: RMG-old
Location: primaryThermoLibrary
END
PrimaryTransportLibrary:
Name: GRIMech3.0
Location: GRI-Mech3.0
END
ReadRestart: no
WriteRestart: yes
TemperatureModel: Constant (K) 650 900 1350 1400
PressureModel: Constant (atm) 1
InitialStatus:
(1) BUTEN 4.2509e-2 (mol/cm3)
1 C 0 {2,S}
2 C 0 {1,S} {3,D}
3 C 0 {2,D} {4,S}
4 C 0 {3,S} {5,S}
5 O 0 {4,S}
(2) O2 0.2338 (mol/cm3)
1 O 0 {2,D}
2 O 0 {1,D}
END
InertGas:
N2 0.8797 (mol/cm3)
Ar 0.0e-6 (mol/cm3)
END
SpectroscopicDataEstimator: FrequencyGroups
PressureDependence: ModifiedStrongCollision
PDepKineticsModel: Chebyshev
TRange: (K) 300 2100 8 4
PRange: (atm) 0.01 100 5 4
FinishController:
(1) Goal Conversion: BUTEN 0.99
(2) Error Tolerance: 0.05
DynamicSimulator: DASSL
Conversions: AUTO
Atol: 1e-24
Rtol: 1e-12
PrimaryReactionLibrary:
//Name: RMG-example
//Location: RMG_database/primaryReactionLibrary/Example
END
SeedMechanism:
Name: GRIMech3.0
Location: GRI-Mech3.0
GenerateReactions: no
//Name: Leeds
//Location: RMG_database/SeedMechanisms/combustion_core/version5
END
ChemkinUnits:
A: moles
Ea: kcal/mol
When it died, The model core has 268 reactions and 39 species.
gmagoon
The end of the log file states this:
Reaction System 1 has not reached its termination criterion although it seems to be valid (complete), so it was not interrupted for being invalid. This probably means there was an error with the ODE solver, and we risk entering an endless loop. Stopping. Exception in thread "main" java.lang.Error at jing.rxnSys.ReactionModelGenerator.modelGeneration(ReactionModelGenerator.java:1648) at RMG.main(RMG.java:57)But the important error message to look for is a little bit earlier in the log file, where the ODE slover failed:
This was a job which used to run OK.