Cyberinfrastructure Lab, SUNY-Buffalo Hauptman …...2007/10/24  · NSF Director Arden L. Bement:...

Discovery via Cyberinfrastructure

Russ MillerCyberinfrastructure Lab, SUNY-Buffalo

Hauptman-Woodward Med Res Inst

NSF, NIH, DOE, NIMA, NYS, HP www.cse.buffalo.edu/faculty/miller/CI/

University at Buffalo The State University of New York CI LabCyberinfrastructure Laboratory

Academia in the 21st Century: High-Level View

Empower students to compete in knowledge-based economyEmbrace digital data-driven societyAccelerate discovery and comprehensionEnhance virtual organizationsProvide increased education, outreach, and trainingEnhance and expand relationships between academia and the corporate world

University at Buffalo The State University of New York CI LabCyberinfrastructure Laboratory

Academia in the 21st Century: Medium-Level View

Create links between enabling technologists and disciplinary usersImprove efficiency of knowledge-driven applications in myriad disciplines

New TechniquesNew AlgorithmsNew Interactions (people & systems)

Support HPC infrastructure, research, and applications Deliver high-end cyberinfrastructure to enable efficient

Collection of data Management/Organization of dataDistribution of dataAnalysis of dataVisualization of data

University at Buffalo The State University of New York CI LabCyberinfrastructure Laboratory

NSF Integrated CI

NSF Integrated Cyberinfrastructure

NSF Director Arden L. Bement: “leadership in cyberinfrastructure may determine America's continued ability to innovate – and thus our ability to compete successfully in the global arena.”

University at Buffalo The State University of New York CI LabCyberinfrastructure Laboratory

Academic Computing Initiative: Inverted Umbrella (Sample)

Departments, Colleges, Centers, Institutes, &User Support Staff: HPC, Viz, Interfaces, Data

Modeling Physical Multi-Systems &

Phenomena(“Simulation-

Based Eng Sci”)

Interactive Systems

Ubiquitous Computing

Environments

ComputationalDigital Art

High-Performance Systems, Networks, Storage, Visualization Sensors, Middleware, User-Interfaces, Staff

Engineering DesignEngineering DesignDisaster ManagementDisaster Management

Digital GovernmentDigital Government

Graphics, Haptics , SpeechGraphics, Haptics, Speech

Data Mining, FusionRecognition, LearningData Mining & Fusion

Multi -Scale ModelingMulti-Scale Modeling

Societal Challenges

(Knowledge & Discovery)

Parallel, Cluster, andGrid Computing

Multiprocessor Computing

Data/Computer SecurityData/Computer Security

CYBERINFRASTRUCTURE

Advanced MaterialsAdvanced MaterialsHealth CareHealth Care

Ontology and ReasoningOntology & Reasoning

EnvironmentalModeling

Environmental Modeling

Computational Sci & Eng

Middleware

Human-Computer Interaction Collaborative ComputingLearning & Recognition

Wireless ComputingWireless Technology

Strategy for E

xcellence (International P

rominence)

Initiatives

University at Buffalo The State University of New York CI LabCyberinfrastructure Laboratory

Academic Computing Initiative: Organization

Must be Pervasive Across the Entire UniversityMust Remove BarriersGroups Must Interact

Research GroupsSupport StaffStudentsDepartmentsColleges

IssuesTenure & PromotionUniversity vs Colleges vs Departments vs Faculty vsCenters/Institutes vs Degrees vs Courses

Details are University Dependent

University at Buffalo The State University of New York CI LabCyberinfrastructure Laboratory

Center for Computational Research (CCR)

Founding Director (1998-2006)Facts & Figures

Top Academic HPC Center in World~25 TF of HPC~600 TB of High-End StorageSignificant VisualizationSpecial-Purpose Systems~30 FTEs Staff140 Projects Annually

EOT K-16, industry, communityNon-Traditional UsersVisualization Projects

ROI: $7M → ~$300M @ UBROI: ~$450M to WNY

University at Buffalo The State University of New York CI LabCyberinfrastructure Laboratory

CCR Highlights (1998-2006)Provide HE-CompProvide HE-Vis + AGNSpecial Purpose Systems

BioinformaticsData Warehouse / Mining

Support Local/National Efforts –Industry + AcadCreate jobs in WNYCertificate ProgramWorkshops + Tours

Campus, IndustryHigh-School

Urban Planning & DesignMTV VideosPeace Bridge, Med CampusOlmsted Parks, ThruwayNYS AgenciesElected OfficialsMagnet on CampusSignificant FundsNumerous AwardsSignificant Publicity

University at Buffalo The State University of New York CI LabCyberinfrastructure Laboratory

CCR Research & ProjectsArchaeologyBioinformatics/Protein FoldingComputational ChemistryComputational Fluid DynamicsData Mining/DatabaseEarthquake EngineeringEnviron Modeling & SimulationGrid ComputingMolecular Structure DeterminationPhysics

Videos: MTVUrban Simulation and Viz

StreetScenesI-90 Toll BarrierMedical CampusPeace Bridge

Accident ReconstructionScientific Viz

DentalSurgeryMRI/CT ScanConfocal MicroscopyCrystallization WellsCollaboratories

Real-Time Visualization

University at Buffalo The State University of New York CI LabCyberinfrastructure Laboratory

Accurate local landmarks: Bridges, Street Signs, Business, HomesCan be viewed from driver’s perspectiveReal-Time NavigationWorks with

CorsimSynchro

Generate AVI & MOVMultiple Simultaneous

Traffic LoadsSimulationVarying POV

StreetScenes: Real-Time3D Traffic Simulation

Animation & Simulation

Rendered Scenes

University at Buffalo The State University of New York CI LabCyberinfrastructure Laboratory

Williamsville Toll Barrier Improvement Project

Initial Photo Match incorporating real and computer-generated components

University at Buffalo The State University of New York CI LabCyberinfrastructure Laboratory

Peace Bridge Visualization:Animation & Simulation

International CrossingThe Problem

75 year old bridge3 lanes – poor capacityExisting US plaza: small and poor design

Proposed OptionsRelocate US plazaBuild a 3-lane companion span

& rehab existing bridgeBuild a six lane signature span

University at Buffalo The State University of New York CI LabCyberinfrastructure Laboratory

Song: I’m OK (I Promise)Band: Chemical Romance

Gaming Environment: Death Jr.MTV

IBC Digital & CCR

Virtual Reality

University at Buffalo The State University of New York CI LabCyberinfrastructure Laboratory

Networked art application for CAVEUsers from around the worldFirst performance 2001

Dance-floor environmentInhabited by life-size puppetsDance with each otherSynchro

Recording BoothUser enters boothUser dances System records dance from tracking

on head and handsDance mapped to Avatar

Alive on the Grid: PAAPAB

J. Anstey

Media Art

University at Buffalo The State University of New York CI LabCyberinfrastructure Laboratory

Interactive virtual factoryCreates digital mock-up of

factoryDrag & place modular

machinesMathematical algorithms

for consistency checks

VR-Fact!

Kesh

Mechanical and Aerospace Engineering

University at Buffalo The State University of New York CI LabCyberinfrastructure Laboratory

Collaborative Visualization Environments

Enable distributed collaboration via software developed at CCR Enable visualization and interaction with data across a geographically disparate network topologyIntegrate multiple data sources:

ScientificMultimedia

Research TopicsDistributed databasesOpenGL 3D programming3D ModelingCharacter animationUser interactionVirtual Reality

A. Ghadersohi, R. Miller, M. Green

Visualization

Western New York

Some Facts

University at Buffalo The State University of New York CI LabCyberinfrastructure Laboratory

Buffalo, New YorkThe Queen City: 2nd Largest City in NYSCity of Lights

First U.S. city to have electric street lightsPan American Exposition (1901)

Pres. McKinley ShotArchitecture

Frederick Law Olmsted Frank Lloyd Wright

Underground RailroadSlaves escaped to freedom in Canada

Four straight Super Bowl appearancesCulinary Delights

Beef on Weck, Pizza, Fish Fries(Buffalo) Wings: Anchor Bar, 1964

Health ProblemsHeart Disease/StrokeMultiple Sclerosis

University at Buffalo The State University of New York CI LabCyberinfrastructure Laboratory

Recent Biomedical Advances(Buffalo, NY)

PSA Test (screen for Prostate Cancer)Avonex: Interferon Treatment for Multiple SclerosisArtificial BloodNicorette GumFetal Viability TestEdible Vaccine for Hepatitis CTimed-Release Insulin TherapyAnti-Arrythmia Therapy

Tarantula venom

Direct Methods Structure Determination

Listed on “Top Ten Algorithms of the 20th

Century”VancomycinGramacidin AHigh Throughput Crystallization Method: PatentedNIH National Genomics Center: Northeast ConsortiumHoward Hughes Medical Institute: Center for Genomics & Proteomics

Scientific Visualization

University at Buffalo The State University of New York CI LabCyberinfrastructure Laboratory

Multiple Sclerosis Project

Collaboration with Buffalo Neuroimaging Analysis Center (BNAC)

Developers of Avonex, drug of choice for treatment of MS

MS Project examines patients and compares scans to healthy volunteers

University at Buffalo The State University of New York CI LabCyberinfrastructure Laboratory

3D Medical Visualization

Reads data output from a CT or MRI ScanCollaboration with Children’s HospitalVisualize multiple surfaces and volumesExport images, movies or CAD filePre-surgical planningRuns on a PC

M. Innus

University at Buffalo The State University of New York CI LabCyberinfrastructure Laboratory

Positron emissiontomography (PET),shows sites activatedand deactivated as subjects decide whether asound is a target or not.

Current density maps ofbrain surface (1–700 ms after target) show dynamicpattern of brain activity during decision-makingprocess.

Mapping Brain ActivitySites Activated Sites Deactivated

A. Lockwood

Science & Engineering

Small Subset of Projects

University at Buffalo The State University of New York CI LabCyberinfrastructure Laboratory

Groundwater Flow Modeling

A. Rabideau, I. Jankovic, M. Becker

Regional scale modeling of groundwater flow and contaminant transport (Great Lakes)Ability to include all hydrogeologic features as independent objectsBased on Analytic Element MethodKey features:

Highly parallelObject-oriented programmingIntelligent user interface

Utilized 42 years of CPU timeon CCR computers in1 calendar year

Environmental Engineering

University at Buffalo The State University of New York CI LabCyberinfrastructure Laboratory

Avalanches, Volcanic and Mud Flows

Flow models of Colima volcanoIn Mexico – courtesy Rupp et. al.’06

Modeling of Volcanic Flows, Mud flows (flash flooding), and avalanchesIntegrate information from several sources

Simulation resultsRemote sensingGIS data

Present information to decision makers using custom visualization tools local & remoteGRID enabled for remote accessKey Features

Parallel Adaptive ComputationIntegrated with GIS System for flowson natural terrain

A. Patra, B. Pitman, M. Sheridan, M. Jones

Geology, Engineering

University at Buffalo The State University of New York CI LabCyberinfrastructure Laboratory

Cardiac ArrhythmiaComprehensive models of cardiac cellsModeling multicellular cardiac tissues and mechanisms of arrhythmias in the heartSimulation of genetic heart disease and arrhythmia suppression by drug application

Non-sustained and sustained arrhythmiaCenter for Cellular and Systems Electrophysiology

Computational Biology

University at Buffalo The State University of New York CI LabCyberinfrastructure Laboratory

Cerebral Aneurysm: Virtual Intervention

Understand Cerebral Vascular Disease Mechanisms

Enable Patient-Specific Quantitative Analysis

Diagnose, Treatment Planning, R&D

Help Improve Interventions

3D Patient-Specific AneurysmGeometry

CTA/ MRI/ Rotational

Angiograph

Hemodynamics

CFD

Risk Assessment & Treatment Recommendation

Biological & Pathological Response

Arterial Wall Mechanics

Virtual Interventions

University at Buffalo The State University of New York CI LabCyberinfrastructure Laboratory

Optical Rotation

e

w

De

Circular Dichroism Spectra

Theoretical and Computational Chemistry

B-Field

Computational NMR

Software Development

Magnetic Properties of Molecules

Applied to:•Polypeptides•Carbon Nanotubes•Fullerenes•Cluster Compounds•Transition metal Chemistry

Theory and Calculation of Optical Activity

J. Autschbach

Chemistry

University at Buffalo The State University of New York CI LabCyberinfrastructure Laboratory

Computational ChemistryUB Software development in Quantum Chemistry

Q-Chem – development of combined QM/MM methods for large molecular systems such as proteinsADF – development of algorithms to calculate magnetic and optical properties of molecules

Used to determine3D Molecular StructureElectronic SpectraChemical Reactivity

ApplicationsPharmaceutical Drug DesignIndustrial CatalysisMaterials ScienceNanotechnology

T. Furlani, J. Autschbach, M. Freindorf

Chemistry

University at Buffalo The State University of New York CI LabCyberinfrastructure Laboratory

Computational Biology & Bioinformatics

http://theory.med.buffalo.edu

Development of Bioinformatic ToolsSPEM – align multiple sequences for discovering hidden evolution information of genes.SPARKS/SP3 – predict three-dimensional structures of proteins by matching a query sequence with known structural templates.DFIRE – predict binding affinities of protein-protein, protein-ligand, and protein-DNA complexes for structure-based drug design.

Mechanistic study of protein folding and bindinghttp://theory.med.buffalo.edu

M. Halfon

Bioinformatics

University at Buffalo The State University of New York CI LabCyberinfrastructure Laboratory

Literacy & Disability in CanadaExploring the relationship between illiteracy & disability across the Canadian landscapeSocial Systems GIS Lab in the Dept. of Anthropology is working with researchers from York University & the Canadian Abilities Foundation. Sponsored by The Adult Learning & Literacy Directorate of the Ministry of Human Resources & Social Development Canada.

E. Zubrow

Anthropology

University at Buffalo The State University of New York CI LabCyberinfrastructure Laboratory

Verberie Paleolithic Site in France

Intrasite spatial analysis and 3D modeling of the a Late Upper Paleolithic archaeological site in the Paris Basin of FranceSocial Systems GIS Lab in the Dept. of Anthropology is working with researchers from the CNRS in ParisSponsored by the National Science Foundation

E. Zubrow

Anthropology/Archaeology

University at Buffalo The State University of New York CI LabCyberinfrastructure Laboratory

Wealth of new precision cosmological dataWMAP Cosmic Microwave Background MeasurementSloan Digital Sky Survey: 3-D map of a million galaxiesInterpret implications of data for models of the first trillionth of a second of the universe: inflationMonte Carlo Markov Chain data analysis: stochastic exploration of many-dimensional parameter spaces

W. Kinney

Cosmological Parameter EstimationCosmology

University at Buffalo The State University of New York CI LabCyberinfrastructure Laboratory

UB’s Structural Engineering and EarthquakeSimulation Laboratory (SEESL)

NEESWood: Development of a

Performance-Based Seismic Design for

WoodframeConstruction:

Reaction Wall

Strong Floor

2D-BearingsFast Actuator(100-200 ton)

5.0 m

2.75

m

6.2 m

SECTIONAL VIEW

PLAN

Shaking Frame on Strong Floor

Pile

α=2 or 3 deg.

Nevada Sand, Dr~45%

3.35

m

5.6 m

2-D Laminar Box (24 Laminates)

Ball Bearings

(EI)1

(EI)2>>(EI)1

See notes below 2-D Geotechnical Laminar Box Tests of Pile Foundations Subjected to Soil Liquefaction

Two-story Townhouse

on Twin Shake Tables

M. Bruneau, A. Reinhorn, G. Lee

Structural Engineering

University at Buffalo The State University of New York CI LabCyberinfrastructure Laboratory

r/D

Understanding CombustionFlame-wall interaction modeling for a non-premixed flame propelled by a vortex ring.In this figure different time instants are shown during the interaction. White line contours and color contours represent vortex ring and flame, respectively.Key Features:

Modeling of Detailed GRI3.Mechanism for MethaneCombustionParallel algorithm using mpi85-90% Parallel efficiency for upto 64 processors

FWI study is important to determineEngine DesignQuenching DistancesFlame StructureUnburned hydrocarbonMaximum Wall heat fluxes

C. Madnia

Computational Fluid Dynamics

University at Buffalo The State University of New York CI LabCyberinfrastructure Laboratory

Molecular Simulation Software

D. Kofke

Molecular simulation has wide application in existing and emerging technologiesRecent advances in information technology make simulation more broadly accessibleEtomica development environment permits easy construction of simulationsObject-oriented, Extensible, Interactive, Portable and AdaptableStand-alone simulations can be constructed as a teaching tools

Chemical and Biological Engineering

University at Buffalo The State University of New York CI LabCyberinfrastructure Laboratory

NanomedicineBuilding from the Bottom Up

World class Research Program MeldingNanotechnology with Biomedical Sciences

Gene Delivery

Magnetic CoreSiO2

20-50 nm

Silica Shell

Targeting agent

Therapeutic Payload

OpticalProbe

Drug Delivery

BioCompatibility/Distribution

In VivoSensing

Targeted Therapy

Multi-Modal Imaging

State of the Art Molecular Imaging and Nanocharacterization Facilities• Multiphoton Laser Scanning System• Confocal Imaging including FRET,

FLIM & FRAP analysis• Coherent Anti-Stokes Raman

Imaging• Optical Trapping/Dissection• Advanced Laser Systems

www.biophotonics.buffalo.edu “Leading the Way to Technology through Innovation”

Cellular Imaging

Tumor site:

In Vivo Imaging

Drug Delivery

P. Prasad

Nanomedicine ProgramInstitute for Lasers, Photonics, and Biophotonics

Shake-and-Bake

Molecular Structure Determinationfrom X-Ray Crystallographic Data

University at Buffalo The State University of New York CI LabCyberinfrastructure Laboratory

Objective: Provide a 3-D mapping of the atoms in a crystal.Procedure:

1. Isolate a single crystal.2. Perform the X-Ray diffraction experiment.

3. Determine molecular structure that agrees with diffration data.

X-Ray Crystallography

University at Buffalo The State University of New York CI LabCyberinfrastructure Laboratory

Experiment yields reflections and associated intensities.Underlying atomic arrangement is related to the reflections by a 3-D Fourier transform.Phase angles are lost in experiment.Phase Problem: Determine the set of phases corresponding to the reflections.

X-Ray Data Molecular Structure

FFT

FFT-1

X-Ray Data & Corresponding Molecular Structure

Reciprocal or “Phase” Space Real Space

University at Buffalo The State University of New York CI LabCyberinfrastructure Laboratory

FFTTrial

Phases

Solutions

?PhaseRefinement

DensityModification

(Peak Picking)

TangentFormula

Reciprocal Space Real Space

Conventional Direct Methods

University at Buffalo The State University of New York CI LabCyberinfrastructure Laboratory

FFTTrial

Phases

Solutions

?PhaseRefinement

TangentFormula

Reciprocal Space Real Space“Shake” “Bake”

PhaseRefinement

FFT-1ParameterShift

DensityModification

(Peak Picking)(LDE)

Trial Structures Shake-and-Bake

StructureFactors

Shake-and-Bake Method:Dual-Space Refinement

University at Buffalo The State University of New York CI LabCyberinfrastructure Laboratory

Ph8755: SnB Histogram

University at Buffalo The State University of New York CI LabCyberinfrastructure Laboratory

Number of Atoms in Structure0 100 1,000 10,000 100,000

Conventional Direct Methods

Shake-and-Bake

Multiple Isomorphous Replacement

Se-Met

Se-Met with Shake-and-Bake

Vancomycin

567 kDa (160 Se)

?

?

Phasing and Structure Size

University at Buffalo The State University of New York CI LabCyberinfrastructure Laboratory

Grid Computing

University at Buffalo The State University of New York CI LabCyberinfrastructure Laboratory

Grid Computing Overview

Coordinate Computing Resources, People, Instruments in Dynamic Geographically-Distributed Multi-Institutional EnvironmentTreat Computing Resources like Commodities

Compute cycles, data storage, instruments Human communication environments

No Central Control; No Trust

Imaging Instruments Large-Scale Databases

Data Acquisition AnalysisAdvanced Visualization

Computational ResourcesLHC

University at Buffalo The State University of New York CI LabCyberinfrastructure Laboratory

Major Grid InitiativesTeraGrid (NSF)

Integrates High-End ResourcesHigh-Performance (Dedicated) Networks9 Sites (?); 250TF & 30PB (?)100+ Databases Available

OSG (DOE, NSF)High-Throughput Distributed FacilityOpen & HeterogeneousBiology, Computer Science, Astrophysics, LHC57 Compute Sites; 11 Storage Sites; 10K CPUS; 6PB

EGEE: Enabling Grids for E-SciencE (European Commision)Initial Focus on CERN (5PB of Data/Year)

High-Energy Physics and Life SciencesExpanded Focus Includes Virtually All Scientific Domains200 Institutions; 40 Countries20K+ CPUs; 5PB; 25,000 jobs per day!

University at Buffalo The State University of New York CI LabCyberinfrastructure Laboratory

Cyberinfrastructure Lab

CI sits at core of modern simulation & modelingCI allows for new methods of investigation to address previously unsolvable problemsFocus on development of

algorithmsportalsinterfaces middleware

Free end-users to do disciplinary workFunding (2001-pres): NSF ITR, NSF CRI, NSF MRI, NYS, Fed

University at Buffalo The State University of New York CI LabCyberinfrastructure Laboratory

Evolution of CI Lab ProjectsACDC-Grid

Experimental Grid: Globus & CondorIntegrate Data & Compute, Monitor, Portal, Node Swapping, Predictive Scheduling/Resource ManagementGRASE VO: Structural Biology, Groundwater Modeling, Earthquake Eng, Comp Chemistry, GIS/BioHazardsBuffalo, Buffalo State, Canisius, Hauptman-Woodward

WNY GridHeterogeneous System: Hardware, Networking, UtilizationBuffalo, Geneseo, Hauptman-Woodward, Niagara

NYS GridExtension to Hardened Production-Level System State-WideAlbany, Binghamton, Buffalo, Geneseo, Canisius, Columbia, HWI, Niagara, [Cornell, NYU, RIT, Rochester, Syracuse, Marist], {Stony Brook, RPI, Iona}

University at Buffalo The State University of New York CI LabCyberinfrastructure Laboratory

NYS Grid ResourcesAlbany: 8 Dual-Processor Xeon NodesBinghamton: 15 Dual-Processor Xeon NodesBuffalo: 1050 Dual-Processor Xeon NodesCornell: 30 Dual-Processor Xeon NodesGeneseo State: Sun/AMD with 128 Compute CoresHauptman-Woodward Institute: 50 Dual-Core G5 NodesMarist: 9 P4 NodesNiagara University: 64 Dual-Processor Xeon NodesNYU: 58 Dual-Processor PowerPC NodesRIT: 4 Dual-Processor Xeon NodesSyracuse: 8 Dual-Processor Xeon Nodes

University at Buffalo The State University of New York CI LabCyberinfrastructure Laboratory

CI Lab CollaborationsHigh-Performance Networking InfrastructureGrid3+ CollaborationiVDGL Member

Only External MemberOpen Science Grid

GRASE VONYSGrid.org

NYS CI InitiativeExecutive DirectorVarious WGs

Grid-Lite: Campus GridHP Labs Collaboration

Innovative Laboratory PrototypeDell Collaboration

University at Buffalo The State University of New York CI LabCyberinfrastructure Laboratory

CI Lab Projects Lightweight Grid Monitor (Dashboard)Predictive Scheduler

Define quality of service estimates of job completion, by better estimating job runtimes by profiling users.

Dynamic Resource AllocationDevelop automated procedures for dynamic computational resource allocation.

High-Performance Grid-Enabled Data RepositoriesDevelop automated procedures for dynamic data repository creation and deletion.

Integrated Data GridAutomated Data File Migration based on profiling users.

Grid Portal

CI Lab Grid Monitor: http://osg.ccr.buffalo.edu/

CI Lab Operations Dashboard

University at Buffalo The State University of New York CI LabCyberinfrastructure Laboratory

Predictive Scheduler

Build profiles based on statistical analysis of logs of past jobs

Per User/Group Per Resource

Use these profiles to predict runtimes of new jobsMake use of these predictions to determine

Resources to be utilizedAvailability of Backfill

University at Buffalo The State University of New York CI LabCyberinfrastructure Laboratory

Grid Administration

University at Buffalo The State University of New York CI LabCyberinfrastructure Laboratory

ACDC-Grid Data Grid Functionality

Basic file management functions are accessible via a platform-independent web interface.User-friendly menus/interface.File Upload/Download to/from the Data Grid Portal.Simple Web-based file editor.Efficient search utility.Logical display of files (user/ group/ public).Ability to logically display files based on metadata (file name, size, modification date, etc.)

University at Buffalo The State University of New York CI LabCyberinfrastructure Laboratory

Structural BiologySnB and BnP for Molecular Structure Determination/Phasing

Groundwater ModelingOstrich: Optimization and Parameter Estimation ToolPOMGL: Princeton Ocean Model Great Lakes for Hydrodynamic CirculationSplit: Modeling Groundwater Flow with Analytic Element Method

Earthquake EngineeringEADR: Evolutionary Aseismic Design and Retrofit; Passive Energy Dissipation System for Designing Earthquake Resilient Structures

Computational ChemistryQ-Chem: Quantum Chemistry Package

Geographic Information Systems & BioHazardsTitan: Computational Modeling of Hazardous Geophysical Mass Flows

Grid-Enabling Application Templates (GATs)

University at Buffalo The State University of New York CI LabCyberinfrastructure Laboratory

Grid Enabled SnB

Required Layered Grid ServicesGrid-enabled Application Layer

Shake – and – Bake applicationApache web serverMySQL database

High-level Service LayerGlobus, NWS, PHP, Fortran, and C

Core Service LayerMetacomputing Directory Service, Globus Security Interface,

GRAM, GASSLocal Service Layer

Condor, MPI, PBS, Maui, WINNT, IRIX, Solaris, RedHat Linux

Startup Screen for CI Lab Grid Job Submission

Instructions and Description for Running a Job on ACDC-Grid

Software Package Selection

Full Structure / Substructure Template Selection

Default Parameters Based on Template

SnB Review (Grid job ID: 447)

Graphical Representation of Intermediate Job Status

Histogram of Completed Trial Structures

Status of Jobs

User starts up – default image of structure.

Heterogeneous Back-End Interactive Collaboratory

Molecule scaled, rotated, and labeled.

University at Buffalo The State University of New York CI LabCyberinfrastructure Laboratory

Acknowledgments

Mark GreenCathy RubyAmin GhadersohiNaimesh ShahSteve GalloJason RappleyeJon BednaszSam GuercioMartins InnusCynthia Cornelius

George DeTittaHerb HauptmanCharles WeeksSteve Potter

Alan RabideauIgor JanckovicMichael Sheridan Abani PatraMatt Jones

NSF ITRNSF CRINSF MRINYSCCR

University at Buffalo The State University of New York CI LabCyberinfrastructure Laboratory

www.cse.buffalo.edu/faculty/miller