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Peter Coveney ([email protected])Paris, 31 March 2003
Best Practice Project
Rapid Prototyping of Usable Middleware
Peter Coveney
Centre for Computational Science
University College London
EPSRC Annual e-Science Meeting, 21 April, 2005
Peter Coveney ([email protected])
Scientists developing middleware!
• Rapid prototyping of usable grid middleware (EPSRC funded, starts April 2005)
• Partners include Manchester, Southampton (Comb-e-Chem), Oxford (IB), …
• Robust application hosting under WSRF::Lite (OMII funded)
• Combined value £500K cash + £100K in kind support
OMII = Open Middleware Infrastructure Institute (UK)
www.omii.ac.uk
Peter Coveney ([email protected])
Talk contents
• Grid computing--what is it?
•Problems with existing grid middleware
•The case for lightweight middleware
•Robust application hosting
•Enabling grid-based computational science
•Materials science example
Peter Coveney ([email protected])
Grid Computing
My preferred definition:
Grid computing is distributed computing performed transparently across multiple administrative domains
Notes:
Computing means any activity involving digital information -- no distinction between numeric/symbolic, or numeric/data/viz
Transparency implies minimal complexity for users of the technology
See: Phil Trans R Soc London A (2005)
Peter Coveney ([email protected])
Grid Computing
Problem:
No so-called “Grid” we use today fulfils this definition
Peter Coveney ([email protected])
TeraGyroid Grid
VisualizationComputation
Starlight (Chicago)
Netherlight (Amsterdam)
BT provision
PSC
ANL
NCSA
Phoenix
Caltech
SDSC
UCL
Daresbury
Manchester
SJ4MB-NG
Network PoP
Access Grid nodeService Registry
production network
Dual-homed system
10 Gbps
2 x 1 Gbps
Peter Coveney ([email protected])
Computation
Starlight (Chicago) Netherlight
(Amsterdam)
Leeds
PSC
SDSC
UCL
Network PoP Service Registry
NCSA
Manchester
UKLight
Oxford
RAL
US TeraGrid
UK NGS
Steering clients
AHM 2004
Local laptops,PDAs, and Manchester vncserver
All sites connected by production
network (not all shown)
Grid infrastructure
Both the US TeraGrid and UK NGS use GT2
middleware
STIMD Grid
Peter Coveney ([email protected])
Problems for users• lack of a common API for usable core functionality
(e.g. file-transfer) across distinct grid applications and domains
•heterogeneous software stacks make grid-applicationportability a nightmare for users
•security -- high barrier for getting certificates accepted beyond the issuing domain (more tomorrow)
•non-uniform scheduling and job-launching resources and often incompatible policies in different admin domains
•complex grid middleware detrimental to scientific research, and contrary to the stipulated goals of grid computing
Peter Coveney ([email protected])
Grid computing headaches
• Deployment
• It takes a long time and much effort by many people to get applications properly deployed
• Lots of things can go wrong• Most people give up -- ROI too low
• Lack of persistence of grid infrastructure & capabilities
• Security issues (more in tomorrow’s talk)
• Clunky, not very usable• Existing model not taken seriously by people who care about
it
Peter Coveney ([email protected])
How we build services on GT2 grids•Globus Toolkit 2 has limited usable functionality, so
we:
• Track specs & standards• Provide functionality as easily as possible• Put this on top of GT2 grid middleware
•We do NOT wait for heavyweight/generic solutions provided by others:
• GT3 (obsolescent)• GT4 (yes, but when?)• It’s a recipe for being sidelined indefinitely…
• Lightweight middleware: makes provision of a service oriented architecture a pleasant experience for all
Peter Coveney ([email protected])
Lightweight middleware• What do we mean by lightweight?
• Minimal dependencies on third-party software• Small learning-curve for new users – obviate the need to learn
new programming methods• Interoperable with other WSRG implementations
• Easy to write, and so to adapt to new specs, etc.
• Original use of OGSI compliant services
• Now have WSRF::Lite (interoperable with other WSRG implementations)
• Tracks the evolving WSRF standards, implementing stable areas of the specifications
Peter Coveney ([email protected])
Lightweight middleware•OGSI::Lite/WSRF::Lite
• by Mark McKeown of Manchester University
•Lightweight OGSI/WSRF implementation, written in Perl• uses existing software (eg for SSL) where possible; simple
installation
•Necessary for all RealityGrid grid work•Using OGSI::Lite (2003):
• Grid-based job submission and steering retrofitted onto the LB2D workstation class simulation code within a week
• Standards compliance: we were able to steer simulations from a web browser, with no custom client software needed
•Now developing extended capabilities using WSRF::Lite on US TeraGrid & UK NGS
•We have developed WEDS--a web service hosting environment for distributed simulation
Peter Coveney ([email protected])
About WEDS
• Developed to make life easy for application scientists for once
• Easy to deploy – sits inside a WSRF::Lite container, has no additional software requirements
• Provides all the tools and glue required to:• expose an unaltered binary application as a service• create and interact with service instances
• Broker service manages creation of services, to load balance across a pool of machines
• For grid deployment, needs:• security solution (WS-Security, TLS) and • grid job submission tools (from OMII_1, others from GridSAM project)
See Coveney et al., 2004, NeSC Tech Rpt
Peter Coveney ([email protected])
WEDS Architecture
Broker
Machine Service
Service Factory
Client
Wrapper Service
InvokedApplication
Managed resource
• Each resource runs a WSRF::Lite container containing a WEDS machine service and factory services for each hosted application.
• Each machine that a user wishes to use is registered with a broker service
• The user contacts the broker with the details of the job to run
• The broker match-makes the job details with the capabilities advertised by each machine service and decides where to invoke the service
• The broker passes back the contact details of the service instance to the client
Peter Coveney ([email protected])
About WEDS
• Can interact flexibly with OMII middleware• OMII interface to WEDS resources• WEDS broker will soon interact with GT2, OMII resources
• Delegation of file-transfer to existing transports (HTTP(S), FTP, GridFTP, etc)
• Provides C and Fortran API to allow an application programmer to expose a richer service interface to the application.
• Already hosted: LB2D, DL_MESO, NAMD, LAMMPS, CPMD
• RealityGrid steering will be incorporated as those tools move towards WSRF compliance
Peter Coveney ([email protected])
OGSA/WSRF compliance
•In the main, the hosting environment is WSRF- and OGSA- compliant
•BUT we have to go outside these specifications (with DataProxy) because they require binary data to be moved within XML files!
•W3C has spotted the problem and is now proposing recommendations
Peter Coveney ([email protected])
Transferring binary data
World Wide Web Consortium Issues Three Web Services Recommendations
• http://www.w3.org/ -- 25 January 2005 -- The World Wide Web Consortium (W3C) has published three new Web Services Recommendations: XML-binary Optimized Packaging (XOP), SOAP Message Transmission Optimization Mechanism (MTOM), and Resource Representation SOAP Header Block (RRSHB). These recommendations provides ways to efficiently package and transmit binary data included or referenced in a SOAP 1.2 message.
• Web Services Applications Need Effective, Standard Methods for Handling Binary Data
Peter Coveney ([email protected])
Transferring binary data
”One of the biggest technical and performance issues for Web services occurs when a user or application is handling large binary files. Encoding binary data as XML produces huge files, which absorbs bandwidth and measurably slows down applications. For some devices, it slows down so much that the performance is considered unacceptable.”
http://www.w3.org/2005/01/xmlp-pressrelease
Peter Coveney ([email protected])
Robust application hosting• Developing our lightweight hosting tools to meet the needs of applications
scientists
• No preconceptions about the 'right way' to do things or pre-determined adherence to particular specifications or “work flows”
• Gain experience by working with real-world problems, refactoring design as required
• Projects/people we are collaborating with as “end-users”
--Daniel Mason (Imperial) -- polystyrene-surface interactions (see demo)
--CCP5’s DL-MESO Project (Rongshan Qin, DL) -- mesoscale modelling/simulation
--Jonathan Essex (Southampton) -- NAMD for protein modelling
--Integrative Biology EPSRC e-Science Project project
--IBiS (Integrative Biological Simulation) BBSRC Bioinformatics & e-Science Project
• Close collaboration with OMII and its middleware
Peter Coveney ([email protected])
The Polysteer ApplicationDeveloped by Daniel Mason (Imperial; ReG partner)
• New Monte Carlo polymer simulation code– Create as many chain conformations as possible
Task farming of configuration generation • Equilibration is difficult from arbitrary start point
– Need to watch chains relax
Attach visualisation client
• Monte Carlo moves are complex– Modify parameters on-the-fly to optimise efficiency
Attach steering client
Peter Coveney ([email protected])
Lightweight hosting of Polysteer application
Peter Coveney ([email protected])
Visualisation
• Showing each atom is unreadable
• Potentials treat CHx, Bz as single entities
• We visualise ellipsoids rather than spheres
• Visualisation client attaches to a running simulation• Data transfer via files using ReG steering library
-Fortran main code to Java visualiser
Peter Coveney ([email protected])
Summary
•Lightweight middleware greatly facilitates deployment of applications on grids
•We’re now working with several “computational user communities” from physics through to biology
•All our middleware will be in the public domain
Peter Coveney ([email protected])
Acknowledgements
•Matt Harvey, Laurent Pedesseau, Mark Mc Keown, Stephen Pickles, Daniel Mason, Jonathan Chin
•EPSRC
•OMII