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National Computational Science Alliance
Bringing the Grid to Chemical Engineering
Bringing the Grid to Chemical Engineering
• Opening Talk at the 1998 Foundations of Computer Aided Process Operations Conference in Snowbird, Utah
• July 5, 1998
National Computational Science Alliance
Larry SmarrDirector
National Center for Supercomputing ApplicationsNational Computational Science Alliance
University of Illinois at Urbana-Champaign
Bringing the Grid to Chemical Engineering
National Computational Science Alliance
A Chemical Engineer Started Modern Digital Computing!
A Chemical Engineer Started Modern Digital Computing!
John von Neumann
B.S. Chemical EngineeringETH Zurich
National Computational Science Alliance
Outline of PresentationOutline of Presentation
• Introducing the Grid• New Directions in Computing• Challenges to the Chemical Industry• The Chemical Engineer’s Workbench• The Killer App for the Grid: Tele-Immersion• Conclusions
National Computational Science Alliance
The Grid Links People with Distributed Resources on a National Scale
The Grid Links People with Distributed Resources on a National Scale
http://science.nas.nasa.gov/Groups/Tools/IPG
National Computational Science Alliance
The Emerging Concept of a National Scale Information Power Grid
The Emerging Concept of a National Scale Information Power Grid
http://science.nas.nasa.gov/Groups/Tools/IPG
National Computational Science Alliance
The Grid Can Unify Enterprise Business Processes
The Grid Can Unify Enterprise Business Processes
Design and Engineering TeamsBusiness Team Operations TeamManufacturing Team
Before
Virtual Integrated Team
Product Design Data & Resources
http://science.nas.nasa.gov/Groups/Tools/IPG
National Computational Science Alliance
The Alliance National Technology Grid -Prototyping the 21st Century Infrastructure
The Alliance National Technology Grid -Prototyping the 21st Century Infrastructure
www.ncsa.uiuc.edu
National Computational Science Alliance
vBNS Connected Alliance Site
vBNS Alliance Site Scheduled for Connection
NCSANCSA
FY98 Assembling the Links in the Gridwith NSF’s vBNS Connections ProgramFY98 Assembling the Links in the Gridwith NSF’s vBNS Connections Program
StarTAPStarTAP
27 Alliance sites running...
… 16 more in progress.
vBNS Backbone Node
1999: Expansion via AbilenevBNS & Abilene at 2.4 Gbit/s
Source: Charlie Catlett, Randy Butler, NCSA
NCSA Distributed Applications Support Team for vBNS
National Computational Science Alliance
How Applications Teams Drive the AllianceHow Applications Teams Drive the Alliance
• Cosmology– Metacomputing
• Environmental Hydrology– Immersive Collaboration
• Chemical Engineering– Virtual Prototyping
• Bioinformatics– Distributed Data
• Nanomaterials– Remote Microengineering
• Scientific Instruments– Virtual Observatories
• Multidiscipline Domains• Multiscale Interactions• Complex Geometries• Full-up Virtual Prototyping• Large Scale Optimization
National Computational Science Alliance
NCSA Industrial Partners Drive Innovation
NCSA Industrial Partners Drive Innovation
• Allstate Insurance Co.• Boeing Company• Caterpillar Inc.• Eastman Kodak Co.• FMC Corporation• Ford Motor Company• J. P. Morgan
• Motorola, Inc.• Phillips Petroleum Co.• SABRE Group, Inc.• Schlumberger• Sears, Roebuck & Co.• Shell Oil Company
National Computational Science Alliance
Enterprise Management-Convergence of Commercial and Technical Computing
Enterprise Management-Convergence of Commercial and Technical Computing
• The Web Browser as a Universal Interface– To Data, Video, Instruments, Computing
• Virtual Teams In Business and Research– Intranets and Collaborative Environments
• Emergence of Distributed Object Architecture– Java, ActiveX, CORBA, Integrated Thru the Web
• From Scientific Visualization to Info. Viz.– Data Mining Petabyte Archives
• Microprocessor Market Convergence– NT/Intel Challenging UNIX/RISC
National Computational Science Alliance
The Continuing Exponential Agent of Change
The Continuing Exponential Agent of Change
1985 Cray X-MPCost: $8,000,00060,000 watts of powerNo Built in Graphics56 kbps NSFnet Backbone
1997 Nintendo 64Cost: $1495 watts of powerInteractive 3D Graphics64 kbps ISDN to Home
National Computational Science Alliance
TOP500 Systems by Vendor -A Market Revolution
TOP500 Reports: http://www.netlib.org/benchmark/top500.html
CRI
SGI
IBM
Convex
HP
SunTMC
IntelDEC
JapaneseOther
0
100
200
300
400
500
Jun-
93
Nov
-93
Jun-
94
Nov
-94
Jun-
95
Nov
-95
Jun-
96
Nov
-96
Jun-
97
Nov
-97
Jun-
98
Num
ber
of S
yste
ms
Other
Japanese
DEC
Intel
TMC
Sun
HP
Convex
IBM
SGI
CRI
National Computational Science Alliance
Shared Memory MicroprocessorsReplacing Vector Systems in Top 500
Shared Memory MicroprocessorsReplacing Vector Systems in Top 500
Vector Processors Microprocessors
TOP500 Reports: http://www.netlib.org/benchmark/top500.html
PVP Systems
0
100
200
300
Jun-
93
Nov
-93
Jun-
94
Nov
-94
Jun-
95
Nov
-95
Jun-
96
Nov
-96
Jun-
97
Nov
-97
Jun-
98
Num
ber
of S
yste
ms
EuropeJapanUSA
SMP + DSM Systems
0
100
200
300
Jun-
93
Nov
-93
Jun-
94
Nov
-94
Jun-
95
Nov
-95
Jun-
96
Nov
-96
Jun-
97
Nov
-97
Jun-
98
Num
ber
of S
yste
ms
USA
National Computational Science Alliance
NCSA is Combining Shared Memory Programming with Massive Parallelism
NCSA is Combining Shared Memory Programming with Massive Parallelism
1
10
100
1000
10000
Jan
-94
Jan
-95
Jan
-96
Jan
-97
Jan
-98
Jan
-99
Jan
-00
Jan
-01
SG
I Pro
cess
ors
Doubling Every Nine Months!
Challenge
Power Challenge
Origin
SN1
National Computational Science Alliance
• NEC SX-5– 32 x 16 vector processor SMP– 512 Processors– 8 Gigaflop Peak Vector Processor
• IBM SP– 256 x 16 RISC Processor SMP– 4096 Processors– 1 Gigaflop Peak RISC Processor
• SGI Origin Follow-on - SN1– 8 x 256 RISC Processor DSM– 2048 Processors– 2 Gigaflop Peak EPIC Processor
High-End Architecture 2000-Scalable Clusters of Shared Memory Modules
High-End Architecture 2000-Scalable Clusters of Shared Memory Modules
Each is 4 Teraflops Peak
National Computational Science Alliance
Disciplines Using the NCSA Origin 2000CPU-Hours in March 1998
Disciplines Using the NCSA Origin 2000CPU-Hours in March 1998
Particle Physics
Chemistry
Materials Sciences
Engineering CFD
Astronomy
Physics
Industry
Molecular Biology Other
National Computational Science Alliance
NASA Computational AerosciencesNASA Computational Aerosciences
http://science.nas.nasa.gov/Groups/Tools/IPG
National Computational Science Alliance
Simulation of Convective Mixing Simulation of Convective Mixing
•512x512x512 Grid
•285,000 CPU-Hours on PSC T3D
•Bottom Half Stable, Top Half Unstable
(Thermal Diffusivity Varies with Height)
•Color Shows Temperature
Fluctuations (Red Hot, Blue Cool)
Constant Temperature on Top
Constant Heat Flux on Bottom
Cooler Descending
Plume
LCSE, University of Minnesota
National Computational Science Alliance
High-End Computing Enables High Resolution of Flow DetailsHigh-End Computing Enables
High Resolution of Flow Details1024x1024x1024-
A Billion Zone Computation of Compressible
Turbulence
This Simulation Run on Los Alamos SGI
Origin Array
U. Minn.SGI Visual Supercomputer Renders Images
Vorticity
LCSE, Univ of Minnesota www.lcse.umn.edu/research/lanlrun/
National Computational Science Alliance
Harnessing Distributed UNIX Workstations -University of Wisconsin Condor Pool
Harnessing Distributed UNIX Workstations -University of Wisconsin Condor Pool
Condor Cycles
CondorView, Courtesy of Miron Livny, Todd Tannenbaum(UWisc)
National Computational Science Alliance
NT Workstation Shipments Rapidly Surpassing UNIX
NT Workstation Shipments Rapidly Surpassing UNIX
0
0.2
0.4
0.6
0.8
1
1.2
1.4
1995 1996 1997
Wo
rkst
atio
ns
Sh
ipp
ed (
Mill
ion
s)
UNIX
NT
Source: IDC, Wall Street Journal, 3/6/98
National Computational Science Alliance
0
1
2
3
4
5
6
70 10 20 30 40 50 60
P r o c e s s o r s
Gig
aflo
ps
O r i g i n - D S M
O r i g i n - M P I
N T - M P I
S P 2 -M P I
T 3 E - M P I
S P P 2 0 0 0 - D S M
Solving 2D Navier-Stokes Kernel -Performance of Scalable Systems
Solving 2D Navier-Stokes Kernel -Performance of Scalable Systems
Source: Danesh Tafti, NCSA
Preconditioned Conjugate Gradient Method With Multi-level Additive Schwarz Richardson Pre-conditioner
(2D 1024x1024)
National Computational Science Alliance
The Grid Links Remote Sensors WithSupercomputers, Controls, & Digital Archives
The Grid Links Remote Sensors WithSupercomputers, Controls, & Digital Archives
Starburst Galaxy M82
• Alliance Scientific Instrument Team– Radio Astronomy and Biomedicine– Collaborative Web Interface– Real Time Control and Steering
National Computational Science Alliance
Sears Pioneers Massive Data Mining and Information Visualization at NCSA
Sears Pioneers Massive Data Mining and Information Visualization at NCSA
• 1998 VLDB Survey Program Grand Prize Winner – Largest Database
– 4.7 Terabytes of Data– 10 Terabyte Total Disk Space Capacity
– Storage Provided by EMC
Image Courtesy of Michael Welge, NCSA and Sears
National Computational Science Alliance
Challenges Facing the Chemical IndustryChallenges Facing the Chemical Industry
• Globalization, Competition• Shorter Product Life Cycles • Environmental Issues• Emerging Technologies • Capacity Expansions• New Materials• Etc.
All Involve Chemical Reactions
All Involve All Involve Chemical Chemical ReactionsReactions
How Can The Grid Help Meet the Challenges?How Can The Grid Help Meet the Challenges?
National Computational Science Alliance
Challenges - Complex Application DomainsChallenges - Complex Application Domains
NatureNatureNature
upFQ)Tk(EutE
)u(pu2utu
0ut
radH
2
⋅∇−⋅∇−+∇⋅∇=ρ⋅∇+∂ρ∂
⋅∇µ⋅∇+∇−ρ×Ω−=ρ⋅∇+∂ρ∂
=ρ⋅∇+∂ρ∂
Process ModelsProcess ModelsProcess Models
National Computational Science Alliance
Challenges - The Problem of ScaleChallenges - The Problem of Scale
O(km) O(cm) O(nm)
National Computational Science Alliance
Challenges-A Hierarchy of Modeling Systems With Uncertainty Everywhere
Challenges-A Hierarchy of Modeling Systems With Uncertainty Everywhere
Device Model
Device Device ModelModel
Circuit ModelCircuit Circuit ModelModel
Circuit BoardCircuit Circuit BoardBoard
Transient Response
But: What Are the Effects of Uncertainties on Performance?
ProcessingProcessingProcessing
National Computational Science Alliance
Alliance Chemical Engineering AT TeamAlliance Chemical Engineering AT Team
• Gregory McRae,Chairman, MIT• Jay Alameda, NCSA• Paul Barton, MIT• Ken Bishop, University of Kansas• Richard Braatz, UIUC• Klavs Jensen, MIT• and you!!
National Computational Science Alliance
The Chemical Engineer’s WorkbenchThe Chemical Engineer’s Workbench
• Provides an Integrated Environment for Process Modeling, Control, and Optimization
• Links Multiple Scales and Software Tools From Different Vendors
• Utilizes the “Best”Computing and Software Tools to Help Solve Practical Applications
A Computational System that::A Computational System that:A Computational System that::
National Computational Science Alliance
Alliance Chemical Engineering TeamDeveloping the Chemical Engineer’s Workbench
Alliance Chemical Engineering TeamDeveloping the Chemical Engineer’s Workbench
• Web Interface for:– Ab Initio Chemistry Calculations– Dynamic Chemical Process
Simulations– Implementation of Automated
Parameter Estimation and Experimental Design Algorithms
– Link Process Simulation Packages to Ab Initio Codes for Physical Properties
– Data Mining, Analysis, & Visualization
• Testing of Prototype Workbench Using a Detailed Chemical Reactor Model
Collaborative, Web-basedEnvironment for ModelingMulti-scale Systems forChemical Plant Design
Collaborative, Web-basedEnvironment for ModelingMulti-scale Systems forChemical Plant Design
National Computational Science Alliance
Algorithmic DevelopmentsAlgorithmic Developments
• Automatic Differentiation (ADIFOR Tool)– Numerical Optimization– Solving Stiff ODEs/PDEs
• Solution of Large Linear Algebra Problems– Process Flowsheet Simulation– Parameter Estimation and Optimization
• Solution of Integro-Partial-Differential Equations
• Parallel Methods for Uncertainty Analysis
National Computational Science Alliance
ProcessProcessDataData
Process Process ModelModelPlant-wide Control
Measurements andExperimental Design
Parameter Estimation
Process
ControlControlSignalsSignals
Goal-Closing the Loop to Optimize Chemical Plant Operations
Goal-Closing the Loop to Optimize Chemical Plant Operations
Grid Coupling: SensorsNetworksDataHPC ModelsControls
National Computational Science Alliance
Goal-Create Collaborative Interface to Link Multiple Investigators With the Grid
Goal-Create Collaborative Interface to Link Multiple Investigators With the Grid
ReactorSimulationReactorReactor
SimulationSimulation
InteractiveDiscussionInteractiveInteractiveDiscussionDiscussion
DetailedVisualization
DetailedDetailedVisualizationVisualization
Currentparameters in solution
CurrentCurrentparameters parameters in solutionin solution
Status ofSimulationStatus ofStatus of
SimulationSimulation
Ken Bishop, U Kansas Using NCSA Habanero
National Computational Science Alliance
Goal-Integrating Digital Video Throughout the Enterprise
Goal-Integrating Digital Video Throughout the Enterprise
Digital VideoServer
Internet, vBNS
ApplicationTeams
Create Digital Video Animation Concurrently with Supercomputing
Interactive Virtual Environments
Individual Desktops
Desktop Video
Conferencing
National Computational Science Alliance
The Killer Application for the Grid -Collaborative Tele-Immersion
The Killer Application for the Grid -Collaborative Tele-Immersion
CAVE ImmersaDesk
Image courtesy: Electronic Visualization Laboratory, UIUC
Different Physical Implementations of the Alliance CAVE Software Libraries
National Computational Science Alliance
Goal-Analyze and Record Complex Data sets Using Interactive Virtual Environments
Goal-Analyze and Record Complex Data sets Using Interactive Virtual Environments
Donna Cox, Robert Patterson, Stuart Levy, NCSAVirtual Director TeamGlenn Wheless, Cathy Lascara, Old Dominion Univ.
Cave5d Enables Interactive Visualizations of Time-Varying, 3-Dimensional Vis5d Data Sets in CAVE Environments
National Computational Science Alliance
Goal-Create Shared Virtual Environment CVD -- Collaborative Virtual Director
Goal-Create Shared Virtual Environment CVD -- Collaborative Virtual Director
ImmersaDesk
CAVE
Power Wall
Desktop
Donna Cox, Robert Patterson, Stuart Levy, NCSAVirtual Director TeamGlenn Wheless, Old Dominion Univ.
National Computational Science Alliance
Java 3D API HPC Application: VisADEnviron. Hydrology Team, (Bill Hibbard, Wisconsin)
Steve Pietrowicz, NCSA Java TeamStandalone or CAVE-to-Laptop-Collaborative
Goal-Linking the CAVE to the Desktop: Collaborative Java3D
Goal-Linking the CAVE to the Desktop: Collaborative Java3D
NASA IPG is Adding Funding To Collaborative Java3D
National Computational Science Alliance
A Working Model-Caterpillar’s Collaborative Virtual Prototyping Environment
A Working Model-Caterpillar’s Collaborative Virtual Prototyping Environment
Data courtesy of Valerie Lehner, NCSA
Real Time Linked VR and Audio-Video Between NCSA and Germany
Using SGI Indy/Onyx and HP Workstations
National Computational Science Alliance
Goal-Global Enterprise ManagementGoal-Global Enterprise Management
Customer
ManufacturingFacilitySupplier
Designer ATM/IP Network
National Computational Science Alliance
How to Find Out More About the AllianceHow to Find Out More About the Alliance
See also http://alliance.ncsa.uiuc.edu