1. A Graphical User Interface for the SLKMC Simulator - Charlie Thornton -

2. Overview Background Background SLKMC: What it is and how it works SLKMC: What it is and how it works Problem Description and Analysis Problem Description and Analysis The User Interface The User Interface Demonstration Demonstration Validation Validation Future Work Future Work

3. The Big Picture Simulator Input (Text Files) KMC Simulator (FORTRAN) Simulator Output (Text Files)

4. Background: Modeling Atoms Simulate the growth of substances on a substrate Simulate the growth of substances on a substrate KMC simulations model the movements of individual atoms KMC simulations model the movements of individual atoms

5. Self-Learning Kinetic Monte-Carlo (SLKMC) Every MC step, at least one atom moves Every MC step, at least one atom moves Different MC steps represent different amounts of time Different MC steps represent different amounts of time Experimental SLKMC validation – Coalescence

6. SLKMC: Configurations We simulate the motion of active atoms We simulate the motion of active atoms All active atoms have a configuration All active atoms have a configuration 36 surrounding atoms 36 surrounding atoms Atoms outside the configuration can be ignored Atoms outside the configuration can be ignored This makes concurrent simulations possible This makes concurrent simulations possible

7. SLKMC: Processes (Transitions) 0.110 eV 0.389 eV 0.433 eV

8. The Simulation For some number of MC steps, do the following: For some number of MC steps, do the following: Select a process to perform (weighted-random, based on energy threshold) Select a process to perform (weighted-random, based on energy threshold) Select an active atom at which we can perform that process Select an active atom at which we can perform that process Apply the process at that active atom Apply the process at that active atom Update process information for any affected atoms Update process information for any affected atoms

9. Simulation Analysis Playback of the Simulation Movie Playback of the Simulation Movie Provides an intuitive understanding of simulation flow Provides an intuitive understanding of simulation flow Helps to identify important moments in the simulation Helps to identify important moments in the simulation Process Statistics Process Statistics Identifies important processes Identifies important processes Island Motion Island Motion Track the center of mass of islands of atoms Track the center of mass of islands of atoms

10. Input and Output Input Files: Input Files: Main Configuration File Main Configuration File Simulation Database Simulation Database Substrate Configuration File Substrate Configuration File Initial Mesh Configuration Initial Mesh Configuration Results Results Updated Database Updated Database Simulation Movie (Snapshots) Simulation Movie (Snapshots) Process History (“trace” or “stack”) Process History (“trace” or “stack”) Process Statistics Process Statistics

11. The User Interface KMC-Vis Provide a single interface to help users: KMC-Vis Provide a single interface to help users: Edit simulation input files Edit simulation input files Run the simulation Run the simulation Analyze results data Analyze results data KMC-Mesh KMC-Mesh Focused on initial mesh configuration Focused on initial mesh configuration Can be launched from within KMC-Vis Can be launched from within KMC-Vis

12. Demonstration Since KMC-Vis is a Java Web Start application, it can be launched from the web: http://www.cis.ksu.edu/~clt3955/research.php Since KMC-Vis is a Java Web Start application, it can be launched from the web: http://www.cis.ksu.edu/~clt3955/research.php http://www.cis.ksu.edu/~clt3955/research.php

13. Validation User Reviews User Reviews Two SLKMC developers / users evaluated the software Two SLKMC developers / users evaluated the software 3D visualization 3D visualization Crystal structure generation Crystal structure generation Symmetry detection Symmetry detection Saves time Saves time Many ideas for additional features Many ideas for additional features

14. Future Work Pre-processing Create new input files (rather than modifying existing ones) Create new input files (rather than modifying existing ones) Process database editor Process database editor Extend KMC-Mesh to support substrate configuration files Extend KMC-Mesh to support substrate configuration files Simulator Interaction Simulator Interaction Provide a mechanism to run and track a simulation from within the software Provide a mechanism to run and track a simulation from within the software

15. Future Work Data Analysis Data Analysis Center of mass tracking data Center of mass tracking data Symmetry data persistence Symmetry data persistence Allow user to constrain the scope of results data to include only important time windows Allow user to constrain the scope of results data to include only important time windows Miscellaneous Miscellaneous Draw results data from new process history file Draw results data from new process history file Support new 210 neighbor shell model Support new 210 neighbor shell model