KMCLib

KMCLib - a general framework for lattice kinetic Monte Carlo (KMC) simulations

License and copying

Developed by Mikael Leetmaa at the Royal Institute of Technology (KTH), Sweden.
Copyright (c)  2012-2015  Mikael Leetmaa
Released under the GPLv3 license, see 'LICENSE.txt' for details.

When you use KMCLib in your research please cite the paper describing the code

Mikael Leetmaa and Natalia V. Skorodumova
“KMCLib: A general framework for lattice kinetic Monte Carlo (KMC) simulations”
Comput. Phys. Commun. 185 (2014) 2340

KMCLib is now in version 1.1

KMCLib is a general framework for lattice kinetic Monte Carlo (KMC) simulations, to simulate the time evolution of systems of up to millions of particles in one, two or three dimensions. KMCLib is organized as a collection of Python frontend functions, classes and interfaces for performing efficient lattice KMC simulations, with all computationally heavy backend functionality implemented in C++.

Version 1.1 introduces support for different random number generators, and increased support for different platforms and compiles. Random numbers are now generated using the standard (C++11) library and KMCLib from now on supports the use of both the Mersenne-Twister and the RANLUX PRNG:s through the standard C++ library. Additionally the standard minimal PRNG is also available, as well as true random numbers if you have a random device installed. The make system is upgraded to provide support for additional platforms and compilers. We now support the clang compiler on Mac OSX, and both the gcc and the Intel C++ compiler under Linux. Support for the Intel C++ compiler was requested for use in particular on large computer clusters with little flexibility to change compilers.

The combination of features makes KMCLib unique

• Python user interface - well documented, easily extended.
• C++ backend library for maximizing efficiency.
• Easy to prototype KMC models - no need to recompile source to run new models.
• Arbitrarily complex elementary processes can be used.
• On-the-fly evaluation of custom rate expressions written in Python.
• Built in on-the-fly mean square displacement (MSD) analysis to facilitate diffusion studies.
• MPI parallelism without loss of accuracy.

Well documented with usage examples and install instructions

The code manual (http://leetmaa.github.io/KMCLib/manual-v1.1/) includes full documentation of the Python interface and several usage examples, as well as installation instructions for both Linux and Mac.

Known issues

At the time of writing there are no known bugs or issues, but as always, if you happen to find any bugs or issues, or if you have suggestions for improvements, please let me know.

Obtain a copy

The program is distributed under the GPLv3 license and can be obtained from the KMCLib git repository https://github.com/leetmaa/KMCLib/releases/tag/v1.1

Use KMCLib in your own research

If you would be interested to use this code in your research and need any assistance, or if you are interested in collaborations, please don't hesitate to send me an e-mail: leetmaa@kth.se

Mikael Leetmaa, May 28 2015