7 Running our KMC Code

Running the surface diffusion/desorption code with the -help option yields the following output describing the command-line options:

mccode <seed> <coverage> <grid x> <grid y> <print freq> <refinement>
       <temperature> <timesteps> <geometry>
        seed          - random seed for the RNG
        coverage      - in percentage
        grid_x,grid_y - dimensions of the grid space
        print freq    - frequency with which to print out data ( <=0 implies no prints)
        refinement    - refinement level for spatial binning
        temperature   - in degrees Kelvin
        timesteps     - number of steps of MC time
        geometry      - --no-step or --two-step

The seed parameter is the number used to seed the random number generator.

The coverage parameter represents the percent of grid sites containing hydrogen atoms at the start of the simulation.

The grid x and grid y parameters define the number of grid sites in the $x$ and $y$ directions. Note that grid y must be divisible by eight, and that both must be divisible by the refinement parameter.

The print freq parameter defines the frequency (in terms of number of MC steps) with which to print out position data for the particles. A negative or zero value of this parameter indicates that this information will never be printed out.

The refinement parameter sets the refinement level for the spatial binning, i.e. the number of grid sites in each dimension included in each spatial bin. This must divide both grid x and grid y evenly.

The temperature parameter represents the system temperature in degrees Kelvin.

The timesteps parameter sets the number of MC timesteps for which the simulation will be run.

The geometry parameter sets the type of geometry to use. The first type of geometry is the ``no-step'' geometry, which runs the simulation on a single, flat terrace with horizontally aligned dimer rows. The second type of geometry is the ``two-step'' geometry which has an A-step a quarter of the way across the domain in the $x$-direction and a B-step three quarters of the way across the domain in the $y$-direction.

Chris Siefert and Molly Moore 2002