[tomchiah]

Hi all,

I am running CHEMKIN simulation and I encounter this error, any idea to solve it?


Screenshot 2023-11-08 015510.jpg



And here is the ouput file mentioned

Running CHEMKIN-PRO
Running Multi-threaded mode

WORKING SPACE REQUIREMENTS
PROVIDED REQUIRED
LOGICAL 124 124
INTEGER 34189 34189
REAL 29141 29141
CHARACTER 98 98

This problem requires 0.222MB of memory for the REAL array.

Initializing CHEMKIN Gas-phase Library a component of ANSYS Chemkin 17.0 Release 15151, Build date: Jan 18, 2016
This and All Other CHEMKIN(R) Libraries are Copyright (c) 1997-2013 Reaction Design. All rights reserved.


LICENSE INFORMATION:


LicNum: 0

KEYWORD INPUT

!
! problem type definition
!
ENGE ! Solve Electron Energy Equation
ENRG ! Solve Gas Energy Equation
TRAN ! Transient Solver
!
! physical property
!
!Surface_Temperature ! Surface Temperature Same as Gas Temperature
BOHM 1.0 ! Bohm Flux Correction Factor
BPWR 0.0 ! Bias Power (watts)
ELSH 0.0 ! Sheath Loss Factor
IFAC 0.1 ! Ignition Noise Filtering Factor
IONE 10.0 ! Ion Impact Energy (eV)
WARNING...BPWR PREVIOUSLY SPECIFIED FOR PSR# 1, MATERIAL MATERIAL1
WILL BE SUPERCEDED BY IONE
PRES 1.0 ! Pressure (atm)
PWRW 1000.0 ! Plasma Power Deposition (watts)
QLOS 10.0 ! Heat Loss (cal/sec)
TEMP 3000.0 ! Temperature (K)
TIFP ! Temperature Inflection Point
VOL 80.7 ! Volume (cm3)
XSDF 1.0E-15 ! Default Electron Momentum-transfer Cross-section (cm2)
!
! reactor dimension definition
!
AREA 10.0 ! Internal Surface Area (cm2)
AREAQ 10.0 ! External Surface Area (cm2)
!
! species property
!
REAC AR 0.774509804 ! Reactant Fraction (mole fraction)
REAC C 0.009803922 ! Reactant Fraction (mole fraction)
REAC CH 0.009803922 ! Reactant Fraction (mole fraction)
REAC CH3 0.019607843 ! Reactant Fraction (mole fraction)
REAC CH4 0.18627451 ! Reactant Fraction (mole fraction)
!
! solver control
!
ADAP ! Save Additional Adaptive Points
ASTEPS 20 ! Use Solver Integration Steps
ATLS 1.0E-6 ! Sensitivity Absolute Tolerance
ATOL 1.0E-9 ! Absolute Tolerance
MAXIT 4 ! Maximum Number of Iterations
RTLS 0.0001 ! Sensitivity Relative Tolerance
RTOL 1.0E-6 ! Relative Tolerance
TIME 120.0 ! End Time (sec)
!
! output control and other misc. property
!
EPSR 0.01 ! Threshold for Rate of Production
EPSS 0.001 ! Threshold for Species Sensitivity
EPST 0.001 ! Threshold for Temperature Sensitivity
GFAC 1.0 ! Gas Reaction Rate Multiplier
PRNT 1 ! Print Level Control
SIZE 10000000 ! Solution Data Block Size (bytes)
END
WARNING..."ETMP" NOT SPECIFIED; USING TE=T
WARNING..."TEIN" NOT SPECIFIED; USING TEIN=TIN

================================================== ================================================== ====================
KINETICS MECHANISM:
Total number of gas phase species = 42
Total number of gas phase reactions = 271
================================================== ================================================== ====================



================================================== ================================================== ====================
PSPRNT: Printing of current solution from DDASPK:
================================================== ================================================== ====================


DDASPK Transient Solution at Time = 0.0000E+00 seconds

CHARACTERISTIC TIME 0.0000E+00 SEC
MASS FLOW RATE 0.0000E+00 GM/SEC
PRESSURE 1.000 ATM
MASS DENSITY 1.4002E-04 GM/CM^3
VOLUME 80.70 CM^3
TOTAL MASS 1.1300E-02 G
TOTAL SURFACE AREA 10.00 CM^2
TOTAL SURFACE TO VOLUME RATIO 0.1239 CM-1
GAS CHEM HEAT PRODUCTION -5.9014E+07 CAL/S/CM^3
TEMPERATURE 3000.0000 K
ELECTRON TEMPERATURE 3000. K
ELECTRON POWER COUPLING 1.0000E+10 ERG/S
SURF TEMP, MATERIAL1 3000.0000 K (same as gas temp)
HEAT LOSS, MATERIAL1 0.000 CAL/SEC


REACTOR GAS PHASE MOLE FRACTIONS

H = 0.0000E+000 H2 = 0.0000E+000 E = 0.0000E+000
H2^+ = 0.0000E+000 H^+ = 0.0000E+000 H3^+ = 0.0000E+000
H^- = 0.0000E+000 AR = 7.7451E-001 C = 9.8039E-003
CH = 9.8039E-003 CH2 = 0.0000E+000 CH2(S) = 0.0000E+000
CH3 = 1.9608E-002 CH4 = 1.8627E-001 CH5^+ = 0.0000E+000
CH2^+ = 0.0000E+000 CH^+ = 0.0000E+000 C2H5^+ = 0.0000E+000
CH4^+ = 0.0000E+000 CH3^+ = 0.0000E+000 C^+ = 0.0000E+000
C2H = 0.0000E+000 H2CC = 0.0000E+000 C2H2 = 0.0000E+000
C2H3 = 0.0000E+000 C2H4 = 0.0000E+000 C2^+ = 0.0000E+000
C2H5 = 0.0000E+000 C2H6 = 0.0000E+000 C2 = 0.0000E+000
C3 = 0.0000E+000 C(S) = 0.0000E+000 C2H3^+ = 0.0000E+000
C2H2^+ = 0.0000E+000 C2H^+ = 0.0000E+000 C2H4^+ = 0.0000E+000
C2H6^+ = 0.0000E+000 C3H2 = 0.0000E+000 H2CCC = 0.0000E+000
C3H3 = 0.0000E+000 C3H6 = 0.0000E+000 C3H8 = 0.0000E+000

Volatile Organic Compounds (ppm): 2.1569E+05
Unburned Hydrocarbons (ppm): 2.1569E+05



CHARGE IMBALANCE FOR THIS SOLUTION = 0.00000E+00 % OF POSITIVE CHARGE DENSITY


================================================== ================================================== ====================


DASPK-- AT T (=R1) AND STEPSIZE H (=R2) THE
In above, R1 = 0.0000000000000D+00 R2 = 0.3801547946734D-16
DASPK-- ITERATION MATRIX IS SINGULAR.


================================================== ================================================== ====================
PSPRNT: Printing of current solution from DDASPK:
================================================== ================================================== ====================


DDASPK Transient Solution at Time = 0.0000E+00 seconds

CHARACTERISTIC TIME 0.0000E+00 SEC
MASS FLOW RATE 0.0000E+00 GM/SEC
PRESSURE 1.000 ATM
MASS DENSITY 1.4002E-04 GM/CM^3
VOLUME 80.70 CM^3
TOTAL MASS 1.1300E-02 G
TOTAL SURFACE AREA 10.00 CM^2
TOTAL SURFACE TO VOLUME RATIO 0.1239 CM-1
GAS CHEM HEAT PRODUCTION -5.9014E+07 CAL/S/CM^3
TEMPERATURE 3000.0000 K
ELECTRON TEMPERATURE 3000. K
ELECTRON POWER COUPLING 1.0000E+10 ERG/S
SURF TEMP, MATERIAL1 3000.0000 K (same as gas temp)
HEAT LOSS, MATERIAL1 10.00 CAL/SEC


REACTOR GAS PHASE MOLE FRACTIONS

H = 0.0000E+000 H2 = 0.0000E+000 E = 0.0000E+000
H2^+ = 0.0000E+000 H^+ = 0.0000E+000 H3^+ = 0.0000E+000
H^- = 0.0000E+000 AR = 7.7451E-001 C = 9.8039E-003
CH = 9.8039E-003 CH2 = 0.0000E+000 CH2(S) = 0.0000E+000
CH3 = 1.9608E-002 CH4 = 1.8627E-001 CH5^+ = 0.0000E+000
CH2^+ = 0.0000E+000 CH^+ = 0.0000E+000 C2H5^+ = 0.0000E+000
CH4^+ = 0.0000E+000 CH3^+ = 0.0000E+000 C^+ = 0.0000E+000
C2H = 0.0000E+000 H2CC = 0.0000E+000 C2H2 = 0.0000E+000
C2H3 = 0.0000E+000 C2H4 = 0.0000E+000 C2^+ = 0.0000E+000
C2H5 = 0.0000E+000 C2H6 = 0.0000E+000 C2 = 0.0000E+000
C3 = 0.0000E+000 C(S) = 0.0000E+000 C2H3^+ = 0.0000E+000
C2H2^+ = 0.0000E+000 C2H^+ = 0.0000E+000 C2H4^+ = 0.0000E+000
C2H6^+ = 0.0000E+000 C3H2 = 0.0000E+000 H2CCC = 0.0000E+000
C3H3 = 0.0000E+000 C3H6 = 0.0000E+000 C3H8 = 0.0000E+000

Volatile Organic Compounds (ppm): 2.1569E+05
Unburned Hydrocarbons (ppm): 2.1569E+05



CHARGE IMBALANCE FOR THIS SOLUTION = 0.00000E+00 % OF POSITIVE CHARGE DENSITY


================================================== ================================================== ====================




TASK INTERRUPTED: TROUBLE IN THE TRANSIENT SOLVER DDASPK

THE MATRIX OF PARTIAL DERIVATIVES MAYBE SINGULAR

================================================== ================================================== ====================
NO THERMAL IGNITION IN REACTOR # 1
================================================== ================================================== ====================



================================================== ================================================== ====================
PEAK TEMPERATURE AND PRESSURE INFORMATION:
Peak gas temperature = 3000. K
Peak gas pressure = 1.013 bar
================================================== ================================================== ====================



***NOTE: There are WARNING messages in the printout above***

***NOTE: There are ERROR messages in the printout above***

ERROR condition returned from AURORA


Total CPUtime: 1 second or less