Peter Coveney 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 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)

Peter Coveney 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 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 Grid Computing Problem: No so-called “Grid” we use today fulfils this definition

Peter Coveney TeraGyroid Grid Visualization Computation Starlight (Chicago) Netherlight (Amsterdam) BT provision PSC ANL NCSA Phoenix Caltech SDSC UCL Daresbury Manchester SJ4 MB-NG Network PoP Access Grid node Service Registry production network Dual-homed system 10 Gbps 2 x 1 Gbps

Peter Coveney 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 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-application portability 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 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 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 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 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 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 WEDS Architecture Broker Machine Service Service Factory Client Wrapper Service Invoked Application 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 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 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 Transferring binary data World Wide Web Consortium Issues Three Web Services Recommendations January 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 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.”

Peter Coveney 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 The Polysteer Application Developed 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 Lightweight hosting of Polysteer application

Peter Coveney Visualisation Showing each atom is unreadable Potentials treat CH x, 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 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 Acknowledgements Matt Harvey, Laurent Pedesseau, Mark Mc Keown, Stephen Pickles, Daniel Mason, Jonathan Chin EPSRC OMII