Welcome to kART documentation!

kART implement the kinetic Activation Relaxation Technique, initialy developed by F. El-Mellouhi, Laurent Lewis and Normand Mousseau.

kART is an off-lattice kinetic Monte Carlo method that used the Activation-Relaxation Technique nouveau to generate events and NAUTY, a code that does topological classification of graphs, to identify unique events and generate a catalog.

Access to code is freely available upon request to Normand Mousseau ( normand.mousseau@umontreal.ca ).

Note

This documentation need to be updated to refect change in the recent integration of artn-plugin. Some variable name have changed related to ARTn. Parallel forces hase not been implemented. And some new variable need to be documented.

In the meanwhile, parameters for the activation and relaxation can be found here: https://mammasmias.gitlab.io/artn-plugin/

If you have any questions, please contact us (eugene.sanscartier@umontreal.ca and normand.mousseau@umontreal.ca).

Contents

INSTALLATION

• Download the source code
• Compiling the code
• Executing k-ART

USAGE

• User guide
  • Launching k-ART simulation
  • Second level of parallelization
  • Describing the simulated system
  • Choice of forcefield/neighbour lists
  • Managing output: options and file names
  • Restarting
  • Basin parameters
  • Topological identification of local geometries
  • Activated Event generation
  • Using local forces for accelerating simulations of large systems
  • Breaking the kinetics : approach to get specific results
• Generating events : ART part
  • Selecting the initial move
  • Other variables to explain:
  • Activated Event generation: ART-nouveau
  • Refining low barrier events
• Tuning the parameters for a particular system

OTHERS

• Using LAMMPS
• Parallelisation of LAMMPS’ force calculations vs local forces
  • K-ART basic parallelization
  • When use local forces
  • When to use parallel calculations of forces
  • Can I mix both approaches (local forces + double parallelisation) ?
• Output
• Detailed content of output files
• Rerun a previous simulation
  • Using a previously computed catalog
  • Continuing a previous simulation
• Units
• Handling errors
• Bibliography

TUTORIALS

• Tutorial : single vacancy in Silicon
  • Problem
  • System
  • Setting up the in.lammps file
  • Setting up the KMC.sh file
  • Launching the simulation and looking at the results
• Tutorial : Minimising the number of output files