Frequently Asked Questions

What kind of program is kmos? It is a graphical editor with a Fortran source code generator and a generic python script that runs compiled kmc code.

How do I use kmos? The general workflow is a follows: you set up a model, you can save the entire model in an XML and you can save the model in Fortran source code to a directory of your choice. In this directory you will also find a script to compile the whole program to a Python module called kmc.so. A second script called run_kmc.py act as a steering scripts to run the model compiled in the module. By default it prints the requested ouput fields to traj.dat but of course you should feel free to change as much as you want in the steering script.

What kind of input do I need for my model? This program does lattice kMC. Simply speaking you need a process list and a rate constant for each process. Implicitly this involves a lattice or better, a unit cell, a set of species which can be e.g. atoms or molecules and expressions for rate expression. The idea is then to couple the model to experimental parameters such as temperature, pressure etc. via rate expression.

What kind of output can I expect from a running model? Right now there is only a limited number of quantities readily accessible, which are the kmc_time, walltime, kmc_step and a few more. If you request a species the program will print the normalized coverage by this species. If you request species@site the program will print the normalized coverage at a specific site. If you enter a process name it will print how many time the process has been executed so far per unit cell.

Wait! You can only setup d=2 models? Yes, that is right, so far the program is only designed to setup models in 2 spatial dimensions. Of course this implies d=1 as a subset but if you were out looking to point and click a d=3 model, I need to disappoint you. From the underlying framework point of view the additional effort for higher dimensions is negligible but I could not find a GUI solution that allows to setup those unit cells and processes in 3D. If you have a clever idea please go ahead or drop me a line..

Where is the back button? Quite frankly there is none. I have an idea of how I would do it but I am still hoping that someone has a more clever idea here. If you need one really bad let me know. Otherwise remember to save often.

How can I participate? If you find this useful of course donations are quite welcome. Other than that just send me patches, questions, bugs.