+---------------------------------------------------+
|  ZACROS 2.0                                       |
|  GRAPH-THEORETICAL KMC SIMULATION CODE            |
|                                                   |
|  Multiscale Computational Catalysis and           |
|  Materials Science Research Group                 |
|                                                   |
|  Michail Stamatakis, Ph.D.                        |
|  Chemical Engineering Department                  |
|  University College London                        |
+---------------------------------------------------+

Compiler information:
~~~~~~~~~~~~~~~~~~~~~~
 C:/msys64/mingw64/bin/gfortran.exe
 GCC version 8.3.0
 -cpp -iprefix C:/msys64/mingw64/bin/../lib/gcc/x86_64-w64-mingw32/8.3.0/ -D_MT -D_REENTRANT -U_REENTRANT -D COMPILER_SUPPORTS_COMPILER2008 -D USING_CMAKE -D NDEBUG -mtune=generic -march=x86-64 -mthreads -auxbase-strip CMakeFiles/zacros_lib.dir/info_module_processed.F90.obj -O3 -O3 -fopenmp
 Zacros 2.0
 Configured at git:d368284ae6810e08b6c68683904ce5794a4b34f6

Threading information:
~~~~~~~~~~~~~~~~~~~~~~
     WITH THREADS           4

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

    Random sequence with seed: 8949321

    Temperature: 900.00000000000000

    Pressure: 1.0000000000000000

    Number of gas species: 3

    Gas species names: O2 CO CO2 

    Gas species energies: 0.0000000000000000 0.0000000000000000 -3.2200000000000002 

    Gas species molecular weights: 32.000000000000000 28.000000000000000 44.000000000000000 

    Gas species molar fractions: 0.50000000000000000 0.50000000000000000 0.0000000000000000 

    Number of surface species: 3

    Surface species names: O* CO* CO2* 

    Surface species dentation:  1  1  2

    Snapshots will be reported in file history_output.txt every 1.0000000000000000 time units

    Process statistics will be reported in file procstat_output.txt every 1.0000000000000000 time units

    Species numbers will be reported in file specnum_output.txt every 1.0000000000000000 time units

    Maximum number of steps: 9223372036854775807 (maximum allowed value)

    Max simulated time: 200.00000000000000              

    Allowed walltime in seconds: 3000

    Keyword no_restart parsed. You will not be able to resume the simulation at a later time.

Finished reading simulation input.

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

    Constructing a periodic lattice from unit cell data.

    Unit cell area: 7.6988879999999975

    Lattice cell: 6 x 6

    Surface area: 277.15996799999994

    Number of lattice sites: 108

    Number of site types: 2

    Site type names and number of sites of that type:
      brg (72)
      hol (36)

    Maximum coordination number: 6

    Lattice structure written to lattice_output.txt

Finished reading lattice input.

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

    Number of clusters: 5

    Maximum number of sites involved in a cluster: 2

    Clusters:

        1. CO_Point_brg:          Mult = 1      ECI = -2.3599999999999999       Entities:  CO* 
        2. CO_Point_hol:          Mult = 1      ECI = -1.8500000000000001       Entities:  CO* 
        3. O_Point_brg:           Mult = 1      ECI = -1.5100000000000000       Entities:  O* 
        4. CO-O_Pair_brg:         Mult = 1      ECI = 5.0000000000000003E-002   Entities:  CO* O*
        5. CO2_Bidentat_brg_hol:  Mult = 1      ECI = -3.4199999999999999       Entities:  CO2* 

Finished reading energetics input.

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

    Number of elementary steps: 6

    Maximum number of sites involved in a step: 2

    Reaction network:

        1. O2_adsorption_fwd_brg_brg:     A(Tini) =  3.9900E+07   Ea =  0.00    k(Tini) =  3.9900E+07  Reaction: O2  +  *(brg)  +  *(brg)  ->  O*(brg)  +  O*(brg)
        2. O2_adsorption_rev_brg_brg:     A(Tini) =  8.4615E+15                                        Reaction: O*(brg)  +  O*(brg)  ->  O2  +  *(brg)  +  *(brg)
        3. CO_adsorption_fwd_brg:         A(Tini) =  2.1325E+07   Ea =  0.00    k(Tini) =  2.1325E+07  Reaction: CO  +  *(brg)  ->  CO*(brg)
        4. CO_adsorption_rev_brg:         A(Tini) =  6.4986E+15                                        Reaction: CO*(brg)  ->  CO  +  *(brg)
        5. CO_O_oxidation_fwd_brg_brg:    A(Tini) =  2.7860E+12   Ea =  0.52    k(Tini) =  3.4128E+09  Reaction: CO*(brg)  +  O*(brg)  ->  CO2  +  *(brg)  +  *(brg)
        6. CO_O_oxidation_rev_brg_brg:    A(Tini) =  0.0000E+00                                        Reaction: CO2  +  *(brg)  +  *(brg)  ->  CO*(brg)  +  O*(brg)
Finished reading mechanism input.

Commencing simulation:
~~~~~~~~~~~~~~~~~~~~~~

Simulation stopped:
~~~~~~~~~~~~~~~~~~~
 Current KMC time: 200.083649
 Events occurred:  32254
 Event frequency:  161.202576

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

Elapsed CPU time:         8.82812500 seconds
Elapsed clock time:       7.55429554 seconds
Setup clock time:         6.12685010E-02 seconds
Simulation clock time:    7.49302721 seconds

Clock time per KMC event: 2.34212668E-04 seconds
Clock time per KMC time:  3.77556868E-02 seconds/KMCTimeUnits

Events per clock hour:    15370646
KMC Dt per clock hour:    95349.8750 KMCTimeUnits

> Normal termination <
