A Graphical User Interface A Graphical User Interface for the SLKMC Simulatorfor the SLKMC Simulator

- Charlie Thornton -- Charlie Thornton -

OverviewOverview

BackgroundBackground SLKMC: What it is and how it worksSLKMC: What it is and how it works Problem Description and AnalysisProblem Description and Analysis

The User InterfaceThe User Interface

DemonstrationDemonstration

ValidationValidation

Future WorkFuture Work

The Big PictureThe Big Picture

Simulator Input(Text Files)

KMC Simulator(FORTRAN)

Simulator Output(Text Files)

Background: Modeling AtomsBackground: Modeling Atoms

Simulate the growth of substances on a Simulate the growth of substances on a substratesubstrate

KMC simulations model the movements KMC simulations model the movements of individual atomsof individual atoms

Self-Learning Kinetic Monte-Carlo Self-Learning Kinetic Monte-Carlo (SLKMC)(SLKMC)

Every MC step, at least one atom movesEvery MC step, at least one atom moves

Different MC steps represent different Different MC steps represent different amounts of timeamounts of time

Experimental SLKMC validation – Coalescence

SLKMC: ConfigurationsSLKMC: Configurations

We simulate the motion We simulate the motion of of activeactive atoms atoms All active atoms have a All active atoms have a configurationconfiguration 36 surrounding atoms36 surrounding atoms Atoms outside the Atoms outside the configuration can be ignoredconfiguration can be ignored This makes This makes concurrentconcurrent

simulations possiblesimulations possible

SLKMC: Processes (Transitions)SLKMC: Processes (Transitions)

0.110 eV

0.389 eV0.433 eV

The SimulationThe 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 Select a process to perform (weighted-random, based on energy threshold)on energy threshold)

Select an active atom at which we can perform that Select an active atom at which we can perform that processprocess

Apply the process at that active atomApply the process at that active atom

Update process information for any affected atomsUpdate process information for any affected atoms

Simulation AnalysisSimulation Analysis

Playback of the Simulation MoviePlayback of the Simulation Movie Provides an intuitive understanding of Provides an intuitive understanding of

simulation flowsimulation flow Helps to identify important moments in the Helps to identify important moments in the

simulationsimulation

Process StatisticsProcess Statistics Identifies important processesIdentifies important processes

Island MotionIsland Motion Track the center of mass of islands of atoms Track the center of mass of islands of atoms

Input and OutputInput and Output

Input Files:Input Files: Main Configuration FileMain Configuration File Simulation DatabaseSimulation Database Substrate Configuration FileSubstrate Configuration File Initial Mesh ConfigurationInitial Mesh Configuration

ResultsResults Updated DatabaseUpdated Database Simulation Movie (Snapshots)Simulation Movie (Snapshots) Process History (“trace” or “stack”)Process History (“trace” or “stack”) Process StatisticsProcess Statistics

The User InterfaceThe User Interface

KMC-VisKMC-Vis Provide a single interface to help users: Provide a single interface to help users: Edit simulation input filesEdit simulation input files Run the simulationRun the simulation Analyze results dataAnalyze results data

KMC-MeshKMC-Mesh Focused on initial mesh configurationFocused on initial mesh configuration Can be launched from within KMC-VisCan be launched from within KMC-Vis

DemonstrationDemonstration

Since KMC-Vis is a Java Web Start Since KMC-Vis is a Java Web Start application, it can be launched from the application, it can be launched from the web:web:

http://www.cis.ksu.edu/~clt3955/research.phphttp://www.cis.ksu.edu/~clt3955/research.php

ValidationValidation

User ReviewsUser Reviews Two SLKMC developers / users evaluated Two SLKMC developers / users evaluated

the softwarethe software 3D visualization3D visualization

Crystal structure generationCrystal structure generation

Symmetry detectionSymmetry detection

Saves timeSaves time Many ideas for additional featuresMany ideas for additional features

Future WorkFuture Work

Pre-processingPre-processing Create new input files (rather than modifying Create new input files (rather than modifying

existing ones)existing ones) Process database editorProcess database editor Extend KMC-Mesh to support substrate Extend KMC-Mesh to support substrate

configuration filesconfiguration files

Simulator InteractionSimulator Interaction Provide a mechanism to run and track a Provide a mechanism to run and track a

simulation from within the softwaresimulation from within the software

Future WorkFuture Work

Data AnalysisData Analysis Center of mass tracking dataCenter of mass tracking data Symmetry data persistenceSymmetry data persistence Allow user to constrain the scope of results Allow user to constrain the scope of results

data to include only important time windowsdata to include only important time windows

MiscellaneousMiscellaneous Draw results data from new process history fileDraw results data from new process history file Support new 210 neighbor shell modelSupport new 210 neighbor shell model