+---------------------------------------------------+
|  ZACROS 4.0                                       |
|  GRAPH-THEORETICAL KMC SIMULATION CODE            |
|                                                   |
|  Multiscale Computational Catalysis and           |
|  Materials Science Research Group                 |
|                                                   |
|  Michail Stamatakis, Ph.D.                        |
|  Department of Chemistry                          |
|  University of Oxford                             |
+---------------------------------------------------+

Threading/multiprocessing information:
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

    Serial run (no parallelism).

Simulation setup:
~~~~~~~~~~~~~~~~~

    Temperature: 500.00000000000000

    Pressure: 1.0000000000000000

    Number of gas species: 4

    Gas species names: H2O CO CO2 H2 

    Gas species energies: -1.9600000000000000 0.0000000000000000 -2.4500000000000002 0.0000000000000000 

    Gas species molecular weights: 18.002099999999999 28.002199999999998 44.009599999999999 2.0023000000000000 

    Gas species molar fractions: 0.10000000000000001 2.0000000000000000E-002 0.0000000000000000 0.0000000000000000 

    Number of surface species: 12

    Surface species names: CO* H2O* O* CO2* cis-COOH* trans-COOH* HCO* mono-HCOO* bi-HCOO* OH* H* H2* 

    Surface species dentation:  1  1  1  1  1  1  1  1  2  1  1  1

    Snapshots will be reported in file history_output.txt at logarithmically-spaced times, starting at 1.0000000000000000E-010 and multiplying with factor 1.1000000000000001

    Process statistics will be reported in file procstat_output.txt at logarithmically-spaced times, starting at 1.0000000000000000E-010 and multiplying with factor 1.1000000000000001

    Species numbers will be reported in file specnum_output.txt at logarithmically-spaced times, starting at 1.0000000000000000E-010 and multiplying with factor 1.1000000000000001

    Event reporting turned off

    Maximum number of steps: 9223372036854775807 (maximum allowed value)

    Max simulated time: 100.00000000000000              

    Allowed walltime in seconds: 50000

    Random sequence with seed: 1952

    Keyword enable_stiffness_scaling parsed. Dynamic scaling of rate constants will be enabled to treat time-scale separation (stiffness).

    [Stiffness scaling] Keyword stiffn_scale_all parsed. Stiffness scaling will be enabled for all elementary  steps and any instances of keyword stiffness_scalable in elementary step specifications in file mechanism_input.dat will be ignored.

    The default Mersenne Twister 19937 random number generator will be used for this simulation.

    Initializing the random number generator took 1.0455000000000001E-005 seconds

    The default first reaction method will be used for propagating the KMC state, with a binary heap for the event-queue

    The default legacy-Zacros module will be used as a subgraph isomorphism solver for elementary events

    The default legacy-Zacros module will be used as a subgraph isomorphism solver for energetic clusters

    [Memory Management] Dynamic array sizes will be used during the simulation as per the default behavior.

    [Stiffness scaling] Default frequency of stiffness checks: 1000                            

    [Stiffness scaling] Default minimum allowed separation of time-scales between fastest non-quasi-equilibrated step and slowest quasi-equilibrated one: 49.000000000000000              

    [Stiffness scaling] Default maximum allowed separation of time-scales between fastest non-quasi-equilibrated step and fastest quasi-equilibrated one: 100.00000000000000              

    [Stiffness scaling] Default maximum allowed separation of time-scales between fastest and slowest quasi-equilibrated steps: 5.0000000000000000              

    [Stiffness scaling] Default tolerance on partial-equilibrium ratio for detecting quasi-equilibrated steps: 5.0000000000000003E-002         

    [Stiffness scaling] Default threshold on stiffness coefficient for applying scaling: 2.0000000000000000E-002         

    [Stiffness scaling] Default factor for scaling up/down the rate constants: 5.0000000000000000              

Finished reading simulation input.

Lattice setup:
~~~~~~~~~~~~~~

    Parsing explicit lattice structure information.

    Number of lattice sites per cell: 0

    Total number of lattice sites: 360

    Number of site types: 4

    Site type names and total number of sites of that type:
      top1 (72)
      top2 (72)
      ca (72)
      br (144)

    Maximum coordination number: 5

Finished reading lattice input.

Energetics setup:
~~~~~~~~~~~~~~~~~

    Number of clusters: 9

    Maximum number of sites involved in a cluster: 2

    Clusters:

        1. CO_point:         nMult = 1     lECI = -0.77000000000000002     tEntities:  CO* 
        2. H2O_point:        nMult = 1     lECI = -0.53000000000000003     tEntities:  H2O* 
        3. O_point:          nMult = 1     lECI = -6.4500000000000002      tEntities:  O* 
        4. H_point:          nMult = 1     lECI = -2.6699999999999999      tEntities:  H* 
        5. cis_COOH_point:   nMult = 1     lECI = -1.9600000000000000      tEntities:  cis-COOH* 
        6. trans_COOH_point: nMult = 1     lECI = -1.7800000000000000      tEntities:  trans-COOH* 
        7. OH_point:         nMult = 1     lECI = -3.2400000000000002      tEntities:  OH* 
        8. bi_HCOO_point:    nMult = 1     lECI = -2.9600000000000000      tEntities:  bi-HCOO* 
        9. mono_HCOO_point:  nMult = 1     lECI = -2.4100000000000001      tEntities:  mono-HCOO* 

Finished reading energetics input.

Mechanism setup:
~~~~~~~~~~~~~~~~

    Number of elementary steps: 32

    Maximum number of sites involved in a step: 2

    Reaction network:

        1. CO_adsorption_fwd:              tA(Tini) =  2.3600E+16    Ea       =  2.40   ok(Tini) =  1.4857E-08    Reaction: CO  +  *(.)  ->  CO*(.)
        2. CO_adsorption_rev:              tA(Tini) =  2.6222E+09  [ Ea-ideal =  3.17   ok(Tini) =  2.8604E-23 ]  Reaction: CO*(.)  ->  CO  +  *(.)
        3. H2O_adsorption_fwd:             tA(Tini) =  2.0200E+15    Ea       =  1.43   ok(Tini) =  7.7911E+00    Reaction: H2O  +  *(.)  ->  H2O*(.)
        4. H2O_adsorption_rev:             tA(Tini) =  3.2778E+09  [ Ea-ideal =  0.00   ok(Tini) =  3.2778E+09 ]  Reaction: H2O*(.)  ->  H2O  +  *(.)
        5. H2O_decomposition_fwd:          tA(Tini) =  1.0000E+13    Ea       =  0.22   ok(Tini) =  6.0604E+10    Reaction: H2O*(.)  +  *(.)  ->  OH*(.)  +  H*(.)
        6. H2O_decomposition_rev:          tA(Tini) =  1.0000E+13  [ Ea-ideal =  5.60   ok(Tini) =  3.5855E-44 ]  Reaction: OH*(.)  +  H*(.)  ->  H2O*(.)  +  *(.)
        7. OH_decomposition_fwd:           tA(Tini) =  1.0000E+13    Ea       =  0.91   ok(Tini) =  6.7238E+03    Reaction: *(.)  +  OH*(.)  ->  O*(.)  +  H*(.)
        8. OH_decomposition_rev:           tA(Tini) =  1.0000E+13  [ Ea-ideal =  6.79   ok(Tini) =  3.6298E-56 ]  Reaction: O*(.)  +  H*(.)  ->  *(.)  +  OH*(.)
        9. OH_OH_disproportionation_fwd:   tA(Tini) =  1.0000E+13    Ea       =  0.40   ok(Tini) =  9.2936E+08    Reaction: OH*(.)  +  OH*(.)  ->  H2O*(.)  +  O*(.)
       10. OH_OH_disproportionation_rev:   tA(Tini) =  1.0000E+13  [ Ea-ideal =  0.90   ok(Tini) =  8.4803E+03 ]  Reaction: H2O*(.)  +  O*(.)  ->  OH*(.)  +  OH*(.)
       11. CO_OH_disproportionation_fwd:   tA(Tini) =  1.0000E+13    Ea       =  2.05   ok(Tini) =  2.1724E-08    Reaction: CO*(.)  +  OH*(.)  ->  *(.)  +  cis-COOH*(.)
       12. CO_OH_disproportionation_rev:   tA(Tini) =  1.0000E+13  [ Ea-ideal =  0.00   ok(Tini) =  1.0000E+13 ]  Reaction: *(.)  +  cis-COOH*(.)  ->  CO*(.)  +  OH*(.)
       13. COOH_transformation_fwd:        tA(Tini) =  1.0000E+13    Ea       =  0.50   ok(Tini) =  9.1249E+07    Reaction: cis-COOH*(.)  ->  trans-COOH*(.)
       14. COOH_transformation_rev:        tA(Tini) =  1.0000E+13  [ Ea-ideal =  0.32   ok(Tini) =  5.9504E+09 ]  Reaction: trans-COOH*(.)  ->  cis-COOH*(.)
       15. COOH_decomposition_fwd:         tA(Tini) =  1.0000E+13    Ea       =  0.52   ok(Tini) =  5.7364E+07    Reaction: trans-COOH*(.)  +  *(.)  ->  CO2  +  *(.)  +  H*(.)
       16. COOH_decomposition_rev:         tA(Tini) =  0.0000E+00  [ Ea-ideal =  3.86   ok(Tini) =  0.0000E+00 ]  Reaction: CO2  +  *(.)  +  H*(.)  ->  trans-COOH*(.)  +  *(.)
       17. COOH_decomposition_OH_fwd:      tA(Tini) =  1.0000E+13    Ea       =  4.49   ok(Tini) =  5.5315E-33    Reaction: trans-COOH*(.)  +  OH*(.)  ->  *(.)  +  H2O*(.)
       18. COOH_decomposition_OH_rev:      tA(Tini) =  1.0000E+13  [ Ea-ideal =  0.00   ok(Tini) =  1.0000E+13 ]  Reaction: *(.)  +  H2O*(.)  ->  trans-COOH*(.)  +  OH*(.)
       19. COOH_decomposition_OH_fwd:      tA(Tini) =  1.0000E+13    Ea       =  4.99   ok(Tini) =  5.0474E-38    Reaction: trans-COOH*(.)  +  O*(.)  ->  *(.)  +  OH*(.)
       20. COOH_decomposition_OH_rev:      tA(Tini) =  1.0000E+13  [ Ea-ideal =  0.00   ok(Tini) =  1.0000E+13 ]  Reaction: *(.)  +  OH*(.)  ->  trans-COOH*(.)  +  O*(.)
       21. CO_oxidation_fwd:               tA(Tini) =  1.0000E+13    Ea       =  7.22   ok(Tini) =  1.6814E-60    Reaction: CO*(.)  +  O*(.)  ->  *(.)  +  *(.)
       22. CO_oxidation_rev:               tA(Tini) =  1.0000E+13  [ Ea-ideal =  0.00   ok(Tini) =  1.0000E+13 ]  Reaction: *(.)  +  *(.)  ->  CO*(.)  +  O*(.)
       23. CO+H=CHO_fwd:                   tA(Tini) =  1.0000E+13    Ea       =  3.44   ok(Tini) =  2.1201E-22    Reaction: CO*(.)  +  H*(.)  ->  HCO*(.)  +  *(.)
       24. CO+H=CHO_rev:                   tA(Tini) =  1.0000E+13  [ Ea-ideal =  0.00   ok(Tini) =  1.0000E+13 ]  Reaction: HCO*(.)  +  *(.)  ->  CO*(.)  +  H*(.)
       25. CHO+O=bi-HCOO_fwd:              tA(Tini) =  1.0000E+13    Ea       =  3.49   ok(Tini) =  6.6433E-23    Reaction: HCO*(.)  +  O*(.)  ->  bi-HCOO*(.,.)
       26. CHO+O=bi-HCOO_rev:              tA(Tini) =  1.0000E+13  [ Ea-ideal =  0.00   ok(Tini) =  1.0000E+13 ]  Reaction: bi-HCOO*(.,.)  ->  HCO*(.)  +  O*(.)
       27. bi-HCOO=mono-HCOO_fwd:          tA(Tini) =  1.0000E+13    Ea       =  0.55   ok(Tini) =  2.8592E+07    Reaction: bi-HCOO*(.,.)  ->  mono-HCOO*(.)  +  *(.)
       28. bi-HCOO=mono-HCOO_rev:          tA(Tini) =  1.0000E+13  [ Ea-ideal =  0.00   ok(Tini) =  1.0000E+13 ]  Reaction: mono-HCOO*(.)  +  *(.)  ->  bi-HCOO*(.,.)
       29. mono-HCOO=CO2+H_fwd:            tA(Tini) =  1.0000E+13    Ea       =  0.31   ok(Tini) =  7.5048E+09    Reaction: mono-HCOO*(.)  +  *(.)  ->  CO2*(.)  +  H*(.)
       30. mono-HCOO=CO2+H_rev:            tA(Tini) =  1.0000E+13  [ Ea-ideal =  0.57   ok(Tini) =  1.7975E+07 ]  Reaction: CO2*(.)  +  H*(.)  ->  mono-HCOO*(.)  +  *(.)
       31. H2_formation_fwd:               tA(Tini) =  1.0000E+13    Ea       =  5.34   ok(Tini) =  1.4970E-41    Reaction: H*(.)  +  H*(.)  ->  *(.)  +  *(.)
       32. H2_formation_rev:               tA(Tini) =  1.0000E+13  [ Ea-ideal =  0.00   ok(Tini) =  1.0000E+13 ]  Reaction: *(.)  +  *(.)  ->  H*(.)  +  H*(.)

    Stiffness scaling enabled for all reversible elementary steps since keyword stiffness_scale_all was parsed in simulation_input.dat.

Finished reading mechanism input.

Preparing simulation:
~~~~~~~~~~~~~~~~~~~~~

    Constructing requested lattice structure.

        Lattice structure written to lattice_output.txt

    Pre-allocating KMC-simulation-handling datastructures... done!

    Pre-allocating lattice-handling datastructures... done!

    Pre-allocating event-rate-handling datastructures... done!

    Initializing lattice state.

        All lattice sites are vacant.

    Initializing energetics.

        Total adlayer energy: 0.0000000000000000

    Initializing lattice events.

        3312 lattice events found and stored in binary heap.

Commencing simulation:
~~~~~~~~~~~~~~~~~~~~~~
Stiffness detected at time t = 2.9493311055154337E-009:
   The fastest non-equilibrated step is 22 - CO_oxidation_rev. Occurred 81 times (net count if reversible).
   The following rate constants will be adjusted by the scaling coefficients in parenthesis (PEcur/PEori).
   Scaling coefficients above the threshold of 2.0000000000000000E-002 have been automatically mapped to 1.
     Elementary step 19 - COOH_decomposition_OH_fwd (1.0000000000000000). Occurred 31872 times (too fast). StiffCoeffNew/Old = 1.0000000000000000              
     Elementary step 20 - COOH_decomposition_OH_rev (1.0000000000000000). Occurred 31914 times (too fast). StiffCoeffNew/Old = 1.0000000000000000              

Stiffness detected at time t = 4.7908891053781810E-009:
   All elementary processes that have occurred in the past interval appear as fast and quasi-equilibrated.
   The slowest equilibrated step is 14/13 - COOH_transformation_rev/COOH_transformation_fwd. Occurred 9/10 times. Stiffness coefficient: 1.0000000000000000.
   The fastest equilibrated step is 19/20 - COOH_decomposition_OH_fwd/COOH_decomposition_OH_rev. Occurred 15991/15990 times. Stiffness coefficient: 1.0000000000000000.
   The fastest quasi-equilibrated step was not scaled down in the previous window, and no thresholding will be applied to any newly computed scaling coefficients.
   The following rate constants will be adjusted by the scaling coefficients in parenthesis (PEcur/PEori).
     Elementary step 19 - COOH_decomposition_OH_fwd (5.6281658432868488E-004). Occurred 15991 times (too fast). StiffCoeffNew/Old = 5.6281658432868488E-004         
     Elementary step 20 - COOH_decomposition_OH_rev (5.6281658432868488E-004). Occurred 15990 times (too fast). StiffCoeffNew/Old = 5.6281658432868488E-004         

Stiffness detected at time t = 4.8073575225020387E-006:
   The fastest non-equilibrated step is 15 - COOH_decomposition_fwd. Occurred 21 times (net count if reversible).
   The following rate constants will be adjusted by the scaling coefficients in parenthesis (PEcur/PEori).
   Scaling coefficients above the threshold of 2.0000000000000000E-002 have been automatically mapped to 1.
     Elementary step 13 - COOH_transformation_fwd (1.0000000000000000). Occurred 11230 times (too fast). StiffCoeffNew/Old = 1.0000000000000000              
     Elementary step 14 - COOH_transformation_rev (1.0000000000000000). Occurred 11226 times (too fast). StiffCoeffNew/Old = 1.0000000000000000              
     Elementary step 19 - COOH_decomposition_OH_fwd (1.7735056355051805E-004). Occurred 4665 times (too fast). StiffCoeffNew/Old = 0.31511254019292601             
     Elementary step 20 - COOH_decomposition_OH_rev (1.7735056355051805E-004). Occurred 4673 times (too fast). StiffCoeffNew/Old = 0.31511254019292601             

Stiffness detected at time t = 8.1091724515772592E-006:
   The fastest non-equilibrated step is 15 - COOH_decomposition_fwd. Occurred 3 times (net count if reversible).
   The following rate constants will be adjusted by the scaling coefficients in parenthesis (PEcur/PEori).
   Scaling coefficients above the threshold of 2.0000000000000000E-002 have been automatically mapped to 1.
     Elementary step 13 - COOH_transformation_fwd (1.0000000000000000). Occurred 6750 times (too fast). StiffCoeffNew/Old = 1.0000000000000000              
     Elementary step 14 - COOH_transformation_rev (1.0000000000000000). Occurred 6750 times (too fast). StiffCoeffNew/Old = 1.0000000000000000              
     Elementary step 19 - COOH_decomposition_OH_fwd (3.0754432985638965E-005). Occurred 1211 times (too fast). StiffCoeffNew/Old = 0.17341040462427745             
     Elementary step 20 - COOH_decomposition_OH_rev (3.0754432985638965E-005). Occurred 1212 times (too fast). StiffCoeffNew/Old = 0.17341040462427745             
     Elementary step 25 - CHO+O=bi-HCOO_fwd (1.0000000000000000). Occurred 3339 times (too fast). StiffCoeffNew/Old = 1.0000000000000000              
     Elementary step 26 - CHO+O=bi-HCOO_rev (1.0000000000000000). Occurred 3339 times (too fast). StiffCoeffNew/Old = 1.0000000000000000              
     Elementary step 29 - mono-HCOO=CO2+H_fwd (1.0000000000000000). Occurred 4499 times (too fast). StiffCoeffNew/Old = 1.0000000000000000              
     Elementary step 30 - mono-HCOO=CO2+H_rev (1.0000000000000000). Occurred 4499 times (too fast). StiffCoeffNew/Old = 1.0000000000000000              

Stiffness detected at time t = 9.9578091440554755E-006:
   The fastest non-equilibrated step is 31 - H2_formation_fwd. Occurred 2 times (net count if reversible).
   The following rate constants will be adjusted by the scaling coefficients in parenthesis (PEcur/PEori).
   Scaling coefficients above the threshold of 2.0000000000000000E-002 have been automatically mapped to 1.
     Elementary step 13 - COOH_transformation_fwd (1.0000000000000000). Occurred 3730 times (too fast). StiffCoeffNew/Old = 1.0000000000000000              
     Elementary step 14 - COOH_transformation_rev (1.0000000000000000). Occurred 3731 times (too fast). StiffCoeffNew/Old = 1.0000000000000000              
     Elementary step 25 - CHO+O=bi-HCOO_fwd (1.0000000000000000). Occurred 5323 times (too fast). StiffCoeffNew/Old = 1.0000000000000000              
     Elementary step 26 - CHO+O=bi-HCOO_rev (1.0000000000000000). Occurred 5322 times (too fast). StiffCoeffNew/Old = 1.0000000000000000              
     Elementary step 27 - bi-HCOO=mono-HCOO_fwd (1.0000000000000000). Occurred 278 times (too fast). StiffCoeffNew/Old = 1.0000000000000000              
     Elementary step 28 - bi-HCOO=mono-HCOO_rev (1.0000000000000000). Occurred 277 times (too fast). StiffCoeffNew/Old = 1.0000000000000000              
     Elementary step 29 - mono-HCOO=CO2+H_fwd (1.0000000000000000). Occurred 6653 times (too fast). StiffCoeffNew/Old = 1.0000000000000000              
     Elementary step 30 - mono-HCOO=CO2+H_rev (1.0000000000000000). Occurred 6653 times (too fast). StiffCoeffNew/Old = 1.0000000000000000              

Stiffness detected at time t = 1.1288188128994685E-005:
   The fastest non-equilibrated step is 31 - H2_formation_fwd. Occurred 3 times (net count if reversible).
   The following rate constants will be adjusted by the scaling coefficients in parenthesis (PEcur/PEori).
   Scaling coefficients above the threshold of 2.0000000000000000E-002 have been automatically mapped to 1.
     Elementary step 13 - COOH_transformation_fwd (1.0000000000000000). Occurred 2621 times (too fast). StiffCoeffNew/Old = 1.0000000000000000              
     Elementary step 14 - COOH_transformation_rev (1.0000000000000000). Occurred 2618 times (too fast). StiffCoeffNew/Old = 1.0000000000000000              
     Elementary step 25 - CHO+O=bi-HCOO_fwd (1.0000000000000000). Occurred 5996 times (too fast). StiffCoeffNew/Old = 1.0000000000000000              
     Elementary step 26 - CHO+O=bi-HCOO_rev (1.0000000000000000). Occurred 5995 times (too fast). StiffCoeffNew/Old = 1.0000000000000000              
     Elementary step 27 - bi-HCOO=mono-HCOO_fwd (1.0000000000000000). Occurred 323 times (too fast). StiffCoeffNew/Old = 1.0000000000000000              
     Elementary step 28 - bi-HCOO=mono-HCOO_rev (1.0000000000000000). Occurred 323 times (too fast). StiffCoeffNew/Old = 1.0000000000000000              
     Elementary step 29 - mono-HCOO=CO2+H_fwd (1.0000000000000000). Occurred 7050 times (too fast). StiffCoeffNew/Old = 1.0000000000000000              
     Elementary step 30 - mono-HCOO=CO2+H_rev (1.0000000000000000). Occurred 7049 times (too fast). StiffCoeffNew/Old = 1.0000000000000000              

Stiffness detected at time t = 1.2439176827276402E-005:
   All elementary processes that have occurred in the past interval appear as fast and quasi-equilibrated.
   The slowest equilibrated step is 31/32 - H2_formation_fwd/H2_formation_rev. Occurred 2/2 times. Stiffness coefficient: 1.0000000000000000.
   The fastest equilibrated step is 30/29 - mono-HCOO=CO2+H_rev/mono-HCOO=CO2+H_fwd. Occurred 7787/7786 times. Stiffness coefficient: 1.0000000000000000.
   The fastest quasi-equilibrated step was not scaled down in the previous window, and no thresholding will be applied to any newly computed scaling coefficients.
   The following rate constants will be adjusted by the scaling coefficients in parenthesis (PEcur/PEori).
     Elementary step 13 - COOH_transformation_fwd (8.4245998315080029E-004). Occurred 2374 times (too fast). StiffCoeffNew/Old = 8.4245998315080029E-004         
     Elementary step 14 - COOH_transformation_rev (8.4245998315080029E-004). Occurred 2373 times (too fast). StiffCoeffNew/Old = 8.4245998315080029E-004         
     Elementary step 21 - CO_oxidation_fwd (0.25000000000000000). Occurred 8 times (too fast). StiffCoeffNew/Old = 0.25000000000000000             
     Elementary step 22 - CO_oxidation_rev (0.25000000000000000). Occurred 9 times (too fast). StiffCoeffNew/Old = 0.25000000000000000             
     Elementary step 25 - CHO+O=bi-HCOO_fwd (3.6075036075036075E-004). Occurred 5544 times (too fast). StiffCoeffNew/Old = 3.6075036075036075E-004         
     Elementary step 26 - CHO+O=bi-HCOO_rev (3.6075036075036075E-004). Occurred 5545 times (too fast). StiffCoeffNew/Old = 3.6075036075036075E-004         
     Elementary step 27 - bi-HCOO=mono-HCOO_fwd (7.0175438596491229E-003). Occurred 285 times (too fast). StiffCoeffNew/Old = 7.0175438596491229E-003         
     Elementary step 28 - bi-HCOO=mono-HCOO_rev (7.0175438596491229E-003). Occurred 285 times (too fast). StiffCoeffNew/Old = 7.0175438596491229E-003         
     Elementary step 29 - mono-HCOO=CO2+H_fwd (2.5687130747495504E-004). Occurred 7786 times (too fast). StiffCoeffNew/Old = 2.5687130747495504E-004         
     Elementary step 30 - mono-HCOO=CO2+H_rev (2.5687130747495504E-004). Occurred 7787 times (too fast). StiffCoeffNew/Old = 2.5687130747495504E-004         

Stiffness detected at time t = 8.2328442928231973E-004:
   The fastest non-equilibrated step is 8 - OH_decomposition_rev. Occurred 21 times (net count if reversible).
   The following rate constants will be adjusted by the scaling coefficients in parenthesis (PEcur/PEori).
   Scaling coefficients above the threshold of 2.0000000000000000E-002 have been automatically mapped to 1.
     Elementary step 19 - COOH_decomposition_OH_fwd (8.3658431696686307E-006). Occurred 5404 times (too fast). StiffCoeffNew/Old = 0.27202072538860106             
     Elementary step 20 - COOH_decomposition_OH_rev (8.3658431696686307E-006). Occurred 5417 times (too fast). StiffCoeffNew/Old = 0.27202072538860106             
     Elementary step 25 - CHO+O=bi-HCOO_fwd (2.3963083158745155E-004). Occurred 2218 times (too fast). StiffCoeffNew/Old = 0.66425666516041570             
     Elementary step 26 - CHO+O=bi-HCOO_rev (2.3963083158745155E-004). Occurred 2213 times (too fast). StiffCoeffNew/Old = 0.66425666516041570             

Stiffness detected at time t = 2.0679763494216023E-003:
   The fastest non-equilibrated step is 15 - COOH_decomposition_fwd. Occurred 13 times (net count if reversible).
   The following rate constants will be adjusted by the scaling coefficients in parenthesis (PEcur/PEori).
   Scaling coefficients above the threshold of 2.0000000000000000E-002 have been automatically mapped to 1.
     Elementary step 13 - COOH_transformation_fwd (2.4100552803119407E-004). Occurred 3184 times (too fast). StiffCoeffNew/Old = 0.28607356177302740             
     Elementary step 14 - COOH_transformation_rev (2.4100552803119407E-004). Occurred 3181 times (too fast). StiffCoeffNew/Old = 0.28607356177302740             
     Elementary step 21 - CO_oxidation_fwd (1.0000000000000000). Occurred 1465 times (too fast). StiffCoeffNew/Old = 4.0000000000000000              
     Elementary step 22 - CO_oxidation_rev (1.0000000000000000). Occurred 1477 times (too fast). StiffCoeffNew/Old = 4.0000000000000000              
     Elementary step 25 - CHO+O=bi-HCOO_fwd (9.3070446753982456E-005). Occurred 2348 times (too fast). StiffCoeffNew/Old = 0.38839095177123345             
     Elementary step 26 - CHO+O=bi-HCOO_rev (9.3070446753982456E-005). Occurred 2343 times (too fast). StiffCoeffNew/Old = 0.38839095177123345             
     Elementary step 27 - bi-HCOO=mono-HCOO_fwd (1.9062581827703588E-003). Occurred 3354 times (too fast). StiffCoeffNew/Old = 0.27164179104477615             
     Elementary step 28 - bi-HCOO=mono-HCOO_rev (1.9062581827703588E-003). Occurred 3350 times (too fast). StiffCoeffNew/Old = 0.27164179104477615             
     Elementary step 29 - mono-HCOO=CO2+H_fwd (7.1549706091891366E-005). Occurred 3267 times (too fast). StiffCoeffNew/Old = 0.27854300581573310             
     Elementary step 30 - mono-HCOO=CO2+H_rev (7.1549706091891366E-005). Occurred 3267 times (too fast). StiffCoeffNew/Old = 0.27854300581573310             

Stiffness detected at time t = 4.1652866902065462E-003:
   The fastest non-equilibrated step is 8 - OH_decomposition_rev. Occurred 6 times (net count if reversible).
   The following rate constants will be adjusted by the scaling coefficients in parenthesis (PEcur/PEori).
   Scaling coefficients above the threshold of 2.0000000000000000E-002 have been automatically mapped to 1.
     Elementary step 13 - COOH_transformation_fwd (5.2338325632420631E-005). Occurred 1934 times (too fast). StiffCoeffNew/Old = 0.21716649431230609             
     Elementary step 14 - COOH_transformation_rev (5.2338325632420631E-005). Occurred 1938 times (too fast). StiffCoeffNew/Old = 0.21716649431230609             
     Elementary step 19 - COOH_decomposition_OH_fwd (3.8191892731095923E-005). Occurred 92 times (too slow). StiffCoeffNew/Old = 4.5652173913043477              
     Elementary step 20 - COOH_decomposition_OH_rev (3.8191892731095923E-005). Occurred 97 times (too slow). StiffCoeffNew/Old = 4.5652173913043477              
     Elementary step 21 - CO_oxidation_fwd (1.0000000000000000). Occurred 7190 times (too fast). StiffCoeffNew/Old = 1.0000000000000000              
     Elementary step 22 - CO_oxidation_rev (1.0000000000000000). Occurred 7188 times (too fast). StiffCoeffNew/Old = 1.0000000000000000              
     Elementary step 25 - CHO+O=bi-HCOO_fwd (2.1898928647995869E-005). Occurred 1785 times (too fast). StiffCoeffNew/Old = 0.23529411764705879             
     Elementary step 26 - CHO+O=bi-HCOO_rev (2.1898928647995869E-005). Occurred 1787 times (too fast). StiffCoeffNew/Old = 0.23529411764705879             
     Elementary step 27 - bi-HCOO=mono-HCOO_fwd (4.5567924687737657E-004). Occurred 1757 times (too fast). StiffCoeffNew/Old = 0.23904382470119520             
     Elementary step 28 - bi-HCOO=mono-HCOO_rev (4.5567924687737657E-004). Occurred 1759 times (too fast). StiffCoeffNew/Old = 0.23904382470119520             
     Elementary step 29 - mono-HCOO=CO2+H_fwd (1.7887426522972838E-005). Occurred 1680 times (too fast). StiffCoeffNew/Old = 0.24999999999999994             
     Elementary step 30 - mono-HCOO=CO2+H_rev (1.7887426522972838E-005). Occurred 1683 times (too fast). StiffCoeffNew/Old = 0.24999999999999994             
     Elementary step 31 - H2_formation_fwd (1.0000000000000000). Occurred 1202 times (too fast). StiffCoeffNew/Old = 1.0000000000000000              
     Elementary step 32 - H2_formation_rev (1.0000000000000000). Occurred 1203 times (too fast). StiffCoeffNew/Old = 1.0000000000000000              

Stiffness detected at time t = 7.8426091506536982E-003:
   The fastest non-equilibrated step is 8 - OH_decomposition_rev. Occurred 2 times (net count if reversible).
   The following rate constants will be adjusted by the scaling coefficients in parenthesis (PEcur/PEori).
   Scaling coefficients above the threshold of 2.0000000000000000E-002 have been automatically mapped to 1.
     Elementary step 13 - COOH_transformation_fwd (9.5657514210690449E-006). Occurred 766 times (too fast). StiffCoeffNew/Old = 0.18276762402088773             
     Elementary step 14 - COOH_transformation_rev (9.5657514210690449E-006). Occurred 767 times (too fast). StiffCoeffNew/Old = 0.18276762402088773             
     Elementary step 19 - COOH_decomposition_OH_fwd (1.2884012005670915E-005). Occurred 415 times (too fast). StiffCoeffNew/Old = 0.33734939759036148             
     Elementary step 20 - COOH_decomposition_OH_rev (1.2884012005670915E-005). Occurred 416 times (too fast). StiffCoeffNew/Old = 0.33734939759036148             
     Elementary step 21 - CO_oxidation_fwd (1.3017201301720131E-002). Occurred 10755 times (too fast). StiffCoeffNew/Old = 1.3017201301720131E-002         
     Elementary step 22 - CO_oxidation_rev (1.3017201301720131E-002). Occurred 10759 times (too fast). StiffCoeffNew/Old = 1.3017201301720131E-002         
     Elementary step 23 - CO+H=CHO_fwd (1.0000000000000000). Occurred 561 times (too fast). StiffCoeffNew/Old = 1.0000000000000000              
     Elementary step 24 - CO+H=CHO_rev (1.0000000000000000). Occurred 563 times (too fast). StiffCoeffNew/Old = 1.0000000000000000              
     Elementary step 25 - CHO+O=bi-HCOO_fwd (5.7305607676998537E-006). Occurred 535 times (too fast). StiffCoeffNew/Old = 0.26168224299065423             
     Elementary step 26 - CHO+O=bi-HCOO_rev (5.7305607676998537E-006). Occurred 536 times (too fast). StiffCoeffNew/Old = 0.26168224299065423             
     Elementary step 27 - bi-HCOO=mono-HCOO_fwd (1.1056342211929414E-004). Occurred 577 times (too fast). StiffCoeffNew/Old = 0.24263431542461006             
     Elementary step 28 - bi-HCOO=mono-HCOO_rev (1.1056342211929414E-004). Occurred 578 times (too fast). StiffCoeffNew/Old = 0.24263431542461006             
     Elementary step 29 - mono-HCOO=CO2+H_fwd (4.4480279097978635E-006). Occurred 563 times (too fast). StiffCoeffNew/Old = 0.24866785079928949             
     Elementary step 30 - mono-HCOO=CO2+H_rev (4.4480279097978635E-006). Occurred 564 times (too fast). StiffCoeffNew/Old = 0.24866785079928949             
     Elementary step 31 - H2_formation_fwd (1.0000000000000000). Occurred 1820 times (too fast). StiffCoeffNew/Old = 1.0000000000000000              
     Elementary step 32 - H2_formation_rev (1.0000000000000000). Occurred 1819 times (too fast). StiffCoeffNew/Old = 1.0000000000000000              

Stiffness scaling possibly too aggressive at time t = 3.2175780219723150E-002:
   Applying a scale-up of the kinetic constants by a factor of 5.0000000000000000.
   The following rate constants will be adjusted by the scaling coefficients in parenthesis (PEcur/PEori).
   Scaling coefficients above the threshold of 2.0000000000000000E-002 have been automatically mapped to 1.
    Elementary step 19 - COOH_decomposition_OH_fwd (6.4420060028354571E-005). Occurred 0 times. PartEquil ratio = 0.0000000000000000. StiffCoeffNew/Old = 5.0000000000000000.
    Elementary step 20 - COOH_decomposition_OH_rev (6.4420060028354571E-005). Occurred 1 times. PartEquil ratio = 1.0000000000000000. StiffCoeffNew/Old = 5.0000000000000000.

Stiffness detected at time t = 3.2175780219723150E-002:
   The fastest non-equilibrated step is 6 - H2O_decomposition_rev. Occurred 1 times (net count if reversible).
   The following rate constants will be adjusted by the scaling coefficients in parenthesis (PEcur/PEori).
   Scaling coefficients above the threshold of 2.0000000000000000E-002 have been automatically mapped to 1.
     Elementary step 13 - COOH_transformation_fwd (7.0336407507860617E-007). Occurred 952 times (too fast). StiffCoeffNew/Old = 7.3529411764705871E-002         
     Elementary step 14 - COOH_transformation_rev (7.0336407507860617E-007). Occurred 955 times (too fast). StiffCoeffNew/Old = 7.3529411764705871E-002         
     Elementary step 21 - CO_oxidation_fwd (1.3110850231948332E-003). Occurred 697 times (too fast). StiffCoeffNew/Old = 0.10071942446043165             
     Elementary step 22 - CO_oxidation_rev (1.3110850231948332E-003). Occurred 695 times (too fast). StiffCoeffNew/Old = 0.10071942446043165             
     Elementary step 23 - CO+H=CHO_fwd (1.9342359767891684E-002). Occurred 3619 times (too fast). StiffCoeffNew/Old = 1.9342359767891684E-002         
     Elementary step 24 - CO+H=CHO_rev (1.9342359767891684E-002). Occurred 3619 times (too fast). StiffCoeffNew/Old = 1.9342359767891684E-002         
     Elementary step 25 - CHO+O=bi-HCOO_fwd (4.1611955782052879E-007). Occurred 966 times (too fast). StiffCoeffNew/Old = 7.2614107883817433E-002         
     Elementary step 26 - CHO+O=bi-HCOO_rev (4.1611955782052879E-007). Occurred 964 times (too fast). StiffCoeffNew/Old = 7.2614107883817433E-002         
     Elementary step 27 - bi-HCOO=mono-HCOO_fwd (9.1266975806021103E-006). Occurred 848 times (too fast). StiffCoeffNew/Old = 8.2547169811320750E-002         
     Elementary step 28 - bi-HCOO=mono-HCOO_rev (9.1266975806021103E-006). Occurred 848 times (too fast). StiffCoeffNew/Old = 8.2547169811320750E-002         
     Elementary step 29 - mono-HCOO=CO2+H_fwd (3.2399787064084336E-007). Occurred 961 times (too fast). StiffCoeffNew/Old = 7.2840790842872011E-002         
     Elementary step 30 - mono-HCOO=CO2+H_rev (3.2399787064084336E-007). Occurred 961 times (too fast). StiffCoeffNew/Old = 7.2840790842872011E-002         
     Elementary step 31 - H2_formation_fwd (8.7994971715901951E-003). Occurred 7955 times (too fast). StiffCoeffNew/Old = 8.7994971715901951E-003         
     Elementary step 32 - H2_formation_rev (8.7994971715901951E-003). Occurred 7956 times (too fast). StiffCoeffNew/Old = 8.7994971715901951E-003         

Stiffness detected at time t = 0.81793272618605828:
   The fastest non-equilibrated step is 15 - COOH_decomposition_fwd. Occurred 2 times (net count if reversible).
   The following rate constants will be adjusted by the scaling coefficients in parenthesis (PEcur/PEori).
   Scaling coefficients above the threshold of 2.0000000000000000E-002 have been automatically mapped to 1.
     Elementary step 13 - COOH_transformation_fwd (4.1938232755964593E-008). Occurred 2351 times (too fast). StiffCoeffNew/Old = 5.9625212947189095E-002         
     Elementary step 14 - COOH_transformation_rev (4.1938232755964593E-008). Occurred 2348 times (too fast). StiffCoeffNew/Old = 5.9625212947189095E-002         
     Elementary step 21 - CO_oxidation_fwd (7.6993248006407999E-005). Occurred 2386 times (too fast). StiffCoeffNew/Old = 5.8724832214765106E-002         
     Elementary step 22 - CO_oxidation_rev (7.6993248006407999E-005). Occurred 2384 times (too fast). StiffCoeffNew/Old = 5.8724832214765106E-002         
     Elementary step 23 - CO+H=CHO_fwd (1.2571635875138513E-003). Occurred 2158 times (too fast). StiffCoeffNew/Old = 6.4995357474466109E-002         
     Elementary step 24 - CO+H=CHO_rev (1.2571635875138513E-003). Occurred 2154 times (too fast). StiffCoeffNew/Old = 6.4995357474466109E-002         
     Elementary step 25 - CHO+O=bi-HCOO_fwd (2.6772398021541376E-008). Occurred 2176 times (too fast). StiffCoeffNew/Old = 6.4338235294117654E-002         
     Elementary step 26 - CHO+O=bi-HCOO_rev (2.6772398021541376E-008). Occurred 2177 times (too fast). StiffCoeffNew/Old = 6.4338235294117654E-002         
     Elementary step 27 - bi-HCOO=mono-HCOO_fwd (5.4325580836917322E-007). Occurred 2353 times (too fast). StiffCoeffNew/Old = 5.9523809523809521E-002         
     Elementary step 28 - bi-HCOO=mono-HCOO_rev (5.4325580836917322E-007). Occurred 2352 times (too fast). StiffCoeffNew/Old = 5.9523809523809521E-002         
     Elementary step 29 - mono-HCOO=CO2+H_fwd (2.0515468968664889E-008). Occurred 2212 times (too fast). StiffCoeffNew/Old = 6.3319764812302129E-002         
     Elementary step 30 - mono-HCOO=CO2+H_rev (2.0515468968664889E-008). Occurred 2211 times (too fast). StiffCoeffNew/Old = 6.3319764812302129E-002         
     Elementary step 31 - H2_formation_fwd (5.2046033123051430E-004). Occurred 2367 times (too fast). StiffCoeffNew/Old = 5.9146599070553446E-002         
     Elementary step 32 - H2_formation_rev (5.2046033123051430E-004). Occurred 2369 times (too fast). StiffCoeffNew/Old = 5.9146599070553446E-002         

Stiffness possible at time t = 13.890841404111598:
   All elementary processes that have occurred in the past interval appear as fast and quasi-equilibrated.
   Reducing all kinetic constants of these steps by a factor of 0.20000000000000001 to detect potentially slower non-equilibrated dynamics:
   The following rate constants will be adjusted by the scaling coefficients in parenthesis (PEcur/PEori):
     Elementary step 13 - COOH_transformation_fwd (8.3876465511929196E-009). Occurred 2259 times.
     Elementary step 14 - COOH_transformation_rev (8.3876465511929196E-009). Occurred 2261 times.
     Elementary step 21 - CO_oxidation_fwd (1.5398649601281600E-005). Occurred 2257 times.
     Elementary step 22 - CO_oxidation_rev (1.5398649601281600E-005). Occurred 2258 times.
     Elementary step 23 - CO+H=CHO_fwd (2.5143271750277025E-004). Occurred 2165 times.
     Elementary step 24 - CO+H=CHO_rev (2.5143271750277025E-004). Occurred 2165 times.
     Elementary step 25 - CHO+O=bi-HCOO_fwd (5.3544796043082753E-009). Occurred 2343 times.
     Elementary step 26 - CHO+O=bi-HCOO_rev (5.3544796043082753E-009). Occurred 2343 times.
     Elementary step 27 - bi-HCOO=mono-HCOO_fwd (1.0865116167383465E-007). Occurred 2335 times.
     Elementary step 28 - bi-HCOO=mono-HCOO_rev (1.0865116167383465E-007). Occurred 2334 times.
     Elementary step 29 - mono-HCOO=CO2+H_fwd (4.1030937937329783E-009). Occurred 2343 times.
     Elementary step 30 - mono-HCOO=CO2+H_rev (4.1030937937329783E-009). Occurred 2343 times.
     Elementary step 31 - H2_formation_fwd (1.0409206624610286E-004). Occurred 2296 times.
     Elementary step 32 - H2_formation_rev (1.0409206624610286E-004). Occurred 2298 times.

Stiffness detected at time t = 81.336956455884476:
   The fastest non-equilibrated step is 15 - COOH_decomposition_fwd. Occurred 1 times (net count if reversible).
   The following rate constants will be adjusted by the scaling coefficients in parenthesis (PEcur/PEori).
   Scaling coefficients above the threshold of 2.0000000000000000E-002 have been automatically mapped to 1.
     Elementary step 13 - COOH_transformation_fwd (2.6025499050687250E-010). Occurred 2258 times (too fast). StiffCoeffNew/Old = 3.1028368794326241E-002         
     Elementary step 14 - COOH_transformation_rev (2.6025499050687250E-010). Occurred 2256 times (too fast). StiffCoeffNew/Old = 3.1028368794326241E-002         
     Elementary step 21 - CO_oxidation_fwd (4.6602052403359791E-007). Occurred 2313 times (too fast). StiffCoeffNew/Old = 3.0263726761781237E-002         
     Elementary step 22 - CO_oxidation_rev (4.6602052403359791E-007). Occurred 2313 times (too fast). StiffCoeffNew/Old = 3.0263726761781237E-002         
     Elementary step 23 - CO+H=CHO_fwd (8.8222006141322887E-006). Occurred 1995 times (too fast). StiffCoeffNew/Old = 3.5087719298245612E-002         
     Elementary step 24 - CO+H=CHO_rev (8.8222006141322887E-006). Occurred 1997 times (too fast). StiffCoeffNew/Old = 3.5087719298245612E-002         
     Elementary step 25 - CHO+O=bi-HCOO_fwd (1.5695710732896953E-010). Occurred 2388 times (too fast). StiffCoeffNew/Old = 2.9313232830820768E-002         
     Elementary step 26 - CHO+O=bi-HCOO_rev (1.5695710732896953E-010). Occurred 2388 times (too fast). StiffCoeffNew/Old = 2.9313232830820768E-002         
     Elementary step 27 - bi-HCOO=mono-HCOO_fwd (3.0264947541458121E-009). Occurred 2513 times (too fast). StiffCoeffNew/Old = 2.7855153203342618E-002         
     Elementary step 28 - bi-HCOO=mono-HCOO_rev (3.0264947541458121E-009). Occurred 2513 times (too fast). StiffCoeffNew/Old = 2.7855153203342618E-002         
     Elementary step 29 - mono-HCOO=CO2+H_fwd (1.1897952177353292E-010). Occurred 2416 times (too fast). StiffCoeffNew/Old = 2.8997514498757249E-002         
     Elementary step 30 - mono-HCOO=CO2+H_rev (1.1897952177353292E-010). Occurred 2414 times (too fast). StiffCoeffNew/Old = 2.8997514498757249E-002         
     Elementary step 31 - H2_formation_fwd (3.4434993559674861E-006). Occurred 2119 times (too fast). StiffCoeffNew/Old = 3.3081285444234408E-002         
     Elementary step 32 - H2_formation_rev (3.4434993559674861E-006). Occurred 2116 times (too fast). StiffCoeffNew/Old = 3.3081285444234408E-002         


Simulation stopped:
~~~~~~~~~~~~~~~~~~~
 Current KMC time: 100.007889
 Events occurred:  512296
 Event frequency:  5122.55566

Performance facts:
~~~~~~~~~~~~~~~~~~

Elapsed CPU time:         3.65507197 seconds
Elapsed clock time:       3.65806937 seconds
Setup clock time:         3.59626859E-02 seconds
Simulation clock time:    3.62210655 seconds

Simulation clock time per KMC event: 7.07033951E-06 seconds
Simulation clock time per KMC time:  3.62182073E-02 seconds/KMCTimeUnits

Events per simulation clock hour:    509169332
KMC Dt per simulation clock hour:    99397.5156 KMCTimeUnits

Execution queue statistics:
~~~~~~~~~~~~~~~~~~~~~~~~~~~

Number of insertions:              2548958
Number of removals:                2548395
Number of updates:                    1578

Memory usage statistics:
~~~~~~~~~~~~~~~~~~~~~~~~

Used capacity of process queue:                    3312
       ...out of max-allocated:                    5760  (  57.50% utilization )
       ...with cap of:                            18000

Used capacity of process-participation list:         22
       ...out of max-allocated:                      32  (  68.75% utilization )
       ...with cap of:                              200

Used capacity of cluster list:                      191
       ...out of max-allocated:                    1440  (  13.26% utilization )
       ...with cap of:                            18000

Used capacity of cluster-participation list:          1
       ...out of max-allocated:                       4  (  25.00% utilization )
       ...with cap of:                               60

Used capacity of largest temporary array:            36
       ...out of max-allocated:                      47  (  76.60% utilization )
       ...with cap of:                             1250

Restart information successfully written in file restart.inf.

> Normal termination <
