e-Science, the Grid & Southampton University Andy Keane Director, Southampton Regional e-Science Centre [email protected]

e-Science and the Grid

‘e-Science is about global collaboration in key areas of science, and the next generation of infrastructure that will enable it.’ John Taylor Director General of Research Councils, Office of Science and Technology

Grid Computing

The Grid Problem

“Flexible, secure, coordinated resource sharing among dynamic collections of individuals, institutions, and resource”

• Enable communities (“virtual organizations”) to share geographically distributed resources as they pursue common goals - assuming the absence of … – central location – central control – omniscience – existing trust

Why Grids?

• A biochemist exploits 10,000 computers to screen 100,000 compounds in an hour • 1,000 physicists worldwide pool resources for peta-op analyses of petabytes of data • Climate scientists visualize, annotate, & analyze terabyte simulation datasets • Engineers at a multinational company collaborate on the design of a new product • An insurance company mines data from partner hospitals for fraud detection • An application service provider offloads excess load to a compute cycle provider

Network for Earthquake Engineering Simulation

• NEESgrid: national infrastructure to couple earthquake engineers with experimental facilities, databases, computers, & each other • On-demand access to experiments, data streams, computing, archives, collaboration NEESgrid: Argonne, Michigan, NCSA, UIUC, USC

Grids: Why Now?

• Moore’s law  highly functional end-systems • Ubiquitous Internet  universal connectivity • Network exponentials produce dramatic changes in geometry and geography – 9-month doubling: double Moore’s law!

– 1986-2001: x340,000; 2001-2010: x4000?

• New modes of working and problem solving emphasize teamwork, computation • New business models and technologies facilitate outsourcing

Elements of the Problem

• Resource sharing – Computers, storage, sensors, networks, … – Heterogeneity of device, mechanism, policy – Sharing conditional: negotiation, payment, … • Coordinated problem solving – Integration of distributed resources – Compound quality of service requirements • Dynamic, multi-institutional virtual organisations – Dynamic overlays on classic org structures – Map to underlying control mechanisms

http://www.globus.org/research/papers/anatomy.pdf

The Grid World: Current Status

• Dozens of major Grid projects in scientific & technical computing/research & education – Deployment, application, technology • Some consensus on key concepts and technologies – Open source Globus Toolkit™ a de facto standard for major protocols & services – Far from complete or perfect, but out there, evolving rapidly, and large tool/user base • Global Grid Forum a significant force • Industrial interest emerging rapidly

UK e-Science Projects

UK e-Science Initiative

• £120M Programme over 3 years • £75M is for Grid Applications in all areas of science and engineering • £10M for Supercomputer upgrade • £35M ‘Core Program’ to encourage development of generic ‘industrial strength’ Grid middleware  Require £20M additional ‘matching’ funds from industry

EPSRC e-Science Projects (1)

• Comb-e-Chem:Structure-Property Mapping – Southampton Environment , Bristol, Roche, Pfizer, IBM • DAME: Distributed Aircraft Maintenance – York, Oxford, Sheffield, Leeds, Rolls Royce • Reality Grid: A Tool for Investigating Condensed Matter and Materials – QMW, Manchester, Edinburgh, IC, Loughborough, Oxford, Schlumberger, …

EPSRC e-Science Projects (2)

• My Grid: Personalised Extensible Environments for Data Intensive in silico Experiments in Biology – Manchester, EBI, – Southampton Applications Southampton Search for Engineering – Imperial College, Infosense, … , Nottingham, Newcastle, Sheffield, GSK, Astra-Zeneca, IBM, Sun • GEODISE: Grid Enabled Optimisation and Design , Oxford, Manchester, BAE, Rolls Royce • Discovery Net: High Throughput Sensing

UK Grid ‘Core Program’

UK Grid ‘Core Program’

1. Grid ‘Core Program’ e-Science Centres  UK e-Science Grid 2. Development of Generic Grid Middleware 3. ‘IRC’ Grand Challenge Project 4. Support for e-Science Projects 5. International Involvement 6. Grid Network Team

UK e-Science Grid

Glasgow NeSC DL Edinburgh (NeSC) Newcastle Belfast Cardiff Manchester Oxford RAL London Southampton Cambridge Hinxton

e-Science Centre Middleware Projects

• Each centre has £1M to fund industry facing middleware projects (NeSC £3M) • Projects require 50% resourcing from industry • Projects should aim to exploit Grid technology to allow e-Science based working • £5M for ‘Open Call’ projects

IRC ‘Grand Challenge’ Project

• Equator: Technological innovation in physical and digital life (led by Notts) • AKT: Advanced Knowledge Technologies (led by Soton ) • DIRC: Dependability of Computer-Based Systems (led by N’castle) • MIAS: From Medical Images and Signals to Clinical Information (led by Oxford)

Support for e-Science Projects

• ‘Grid Starter Kit’ Version 1.0 - available for distribution from July 2001 - maintain library of Open Source Grid m/w • Grid Support Centre in operation - leads Grid Engineering Group - supports users • Training Courses - first courses given • National e-Science Institute Research Seminar Programme • Architecture, database and engineering task forces

Southampton Regional e-Science Centre

http://www.e-science.soton.ac.uk

Soton e-Science Centre Management Board

• Objectives – Ensure there is executive attention to key e-Science Centre activities – Set priorities to the E Science Centre activities – Make key decisions on e-Science centre process, resourcing and standards – Communicate accomplishments, issues and intentions to senior management • Members – Andy Keane – Simon Cox – Dave de Roure – Pete Hancock – Mike Chrystall • Links – http://www.e science.soton.ac.uk

– http://www.nesc.ac.uk

Soton e-Science Centre Management Board

• Scope – Activities within the Southampton e-Science Centre – Resourcing within the Southampton e-Science Centre – GRID development supporting Southampton e-Science – Regional Outreach • Initial Agenda – Communications – GRID deployment – Recruiting – Accommodation – Access Grid Node – Establishing Regional Community

Soton e-Science Centre Focus

• To support a number of industry facing Grid projects.

• To engage diverse industrial sectors.

• To make use of large scale HPC facilities.

• To make use of knowledge based technologies.

• Involvement with Applications working group at Global Grid Forum and Industry Forum.

• Advanced Knowledge Technologies IRC led from Southampton • Report to University level e-Science committee.

• Support trans-national projects, e.g., GRIA.

Soton e-Science Centre Facilities

• Dedicated office space to house six staff initially, conversion of e-Science building to house up to 20 underway – SRIF funds.

• Small linux cluster for public use across the Grid operated in collaboration with SUCS now running.

• Access to large linux (324 node) cluster for partners in collaboration with SUCS.

• Access grid node operational.

Soton e-Science Centre TimeLine

• Initial grant agreed August 2001, dedicated building available June 2002.

• Centre Manager recruited Sept. 2001 and Technical Manager April 2002.

• Initial test-bed staff recruited for three projects which are now well established: – Geodise, Mygrid, Comb-e-chem • Centre project recruiting underway: – G-Ship, GEM • Further Centre projects being developed: – G-Civil, G-Yacht, G-Risk

Ongoing Activities

• Delivery of G-Ship and GEM projects.

• Development of further project specifications taking place: – G-Civil will allow on-site instrumentation to be accessed via the Grid.

– G-Yacht to provide America’s Cup teams with new ways of collaborative working.

– G-Risk to give civil engineering contractors web service based risk analysis tools (Anglo-Dutch consortium).

• University Strategic Plan being approved.

• Conversion of new premises at cost of £1.5M – available June 2002.

• Refinement of public linux service underway.

Southampton Regional e-Science Centre

G-Ship Project

G-Ship Project

• Working with existing portfolio of commercial ship motion prediction software.

• Migrating this software into a Grid services model.

• Aim to provide consulting naval architects with state-of-the-art collaborative tools accessed via the Grid.

G-Ship Project

• Provision of simple sign on, data entry, job submission and workflow control services.

• CAD geometry input service, capable of accepting a variety of entry formats.

• Automated mesh generation service based on design topology.

• Parallel processing of solutions (over distributed resources, via OGSA compliant technology).

• Post processing and visualisation service to provide meaningful output to the designer.

• Capability for integration with other service based systems to provide combined offerings with greater scope.

G-Ship Project

• The power of ship motion simulation becomes available to a wider user base.

• Closer integration with CAD facilities brings about time and resource efficiencies.

• Brings in a ‘plug in’ approach to motion models integrated with the CAD design process.

• Produces Grid based services that can be integrated into more sophisticated offerings.

Southampton Regional e-Science Centre

GEM Project

GEM Project

• Working with small start-up company that designs optimal planar photonic devices.

• Aim to provide Grid services based design and optimization capability.

• Closely linked to the fabrication of new devices and existing CAD tools.

• State-of-the-art optimization toolkits.

GEM Project

• Portal driven access to electromagnetic simulation technologies.

• Distributed computational resources for EM simulation.

• Service based delivery of optimisation over the Grid.

• Automated generation and population of a repository of designs.

• Provide a framework for Grid based knowledge engineering and exploitation in this field.

GEM Project

GEM will link to the Geodise test-bed and demonstrate seamless access to state-of-the-art optimisation and search tools, industrial strength analysis codes, and distributed computing and data resources.

Summary

• Resource sharing & coordinated problem solving in dynamic, multi-institutional virtual organizations • Using clusters, supercomputers & data repositories • Focus on Grid middleware: – Globus Toolkit a source of protocol and API definitions – and reference implementations – Open Grid Services Architecture represents next step in evolution – Condor High throughput computing – Web Services & W3C leveraging e-business • e-Science Projects applying Grid concepts to applications • Southampton e-Science Centre emphasis on support for engineering applications.