A Graphical User Interface for the SLKMC Simulator

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

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

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

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

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

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

SLKMC: Processes (Transitions) 0. 110 e. V 0. 433 e. V 0. 389 e. V

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

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

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

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

Demonstration Since KMC-Vis is a Java Web Start application, it can be launched from the web: http: //www. cis. ksu. edu/~clt 3955/research. php

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

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

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