Introduction

Kmos3 is designed for lattice based KMC simulations to understand chemical kinetics and mechanisms. It has been used to produce a multitude of scientific publications. The best way to learn how to use kmos3 is by following the examples.

If you have already followed the kmos3 installation instructions navigate to kmos3/examples. Inside the examples directory, run the following commands

python3 MyFirstSnapshots__build.py
cd MyFirstSnapshots_local_smart
python3 runfile.py

The first command uses a python file to create a chemical model (process definitions) as well as the corresponding KMC modeling executable. The local_smart dirctory suffix indicates the default backend (default “KMC Engine”, kmos3 has several). After the simulation has run, you will see a csv file named MyFirstSnapshots_TOFs_and_Coverages.csv. Open this file to see your first KMC output!

Within the kmos3 package, a variety of examples exist and more features and a thorough tutorial are under construction. In case of any questions, please contact us via kmos3.at.fhi.mpg.de.

Feature Overview

With kmos3 you can:

• store and exchange KMC models through XML

• generate fast, platform independent, self-contained code [1]

• run KMC models through GUI or python bindings

Kmos3 has been developed in the context of first-principles based modelling of surface chemical reactions but might be of help for other types of KMC models as well.

The goal of kmos3 is to significantly reduce the time you need to implement and run a lattice KMC simulation. However, it can not help you plan the model.

Typical users will run kmos3 entirely from python code by following the examples.

Footnotes

[1]

The source code is generated in Fortran90, written in a modular fashion. Python bindings are generated using f2py.