a graphical user interface for the slkmc simulator - charlie thornton -
TRANSCRIPT
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