Using e-Infrastructure for Research Summer School

Monday 13th to Thursday 16th AugustThe Cosener’s House, Abingdon

• Annual summer schools

• Workshops

• networks of Champions

http://www.ngs.ac.uk/communities/summer-school-2012

Logistics

Door code: 124

Toilets: through the lobby and double doors

Fire alarm: no tests, leave and assemble in main gardens

Breaks: refreshments in lobby

Lunch and dinner: main building. Dinner at 7pm each day.

Introduction to the e-Infrastructure landscape

Dr David WallomAssociate Director - Innovation (Oxford e-Research Centre)

Technical Director (UK NGS)

Overview

• 4th paradigm of research• Facilities & Providers• Services and Resource Providers• Partner Groups and organisations• Connecting Internationally

Jim Gray’s Science Paradigms:

• Empirical -- described phenomena

• Theoretical -- used models & generalizations

• Computational -- characterized by simulations

• Data Exploration -- allows us to unify theory, experimentation & simulation

(1944-2007)

• A defn of eInfrastructure;– computing facilities and software for the support

of research. – EPSRC support is concentrated around eScience,

Software, High Performance Computing and Cloud.

National and International Research infrastructure Projects

• CCPs (4 & b)• STFC CLF• Diamond LightSource• MOTT-2• NSCCS• NanoCMOS• DSR (analysing requirements)• MIMAS• EDINA• NeISS• DiRAC

• ELIXIR • LifeWatch• CLARIN• GridPP• SKA• SDSS

EPSRC Collaborative Computational Projects

CCP Title

CCP4 Macromolecular Crystallography

CCP5 The Computer Simulation of Condensed Phases

CCP9 Computational Electronic Structure of Condensed Matter

CCP12 High Performance Computing in Engineering

CCP-ASEArch Algorithms and Software for Emerging Architectures

CCP-BioSim Biomolecular simulation at the life sciences interface

CCP-EM Electron cryo-Microscopy

CCPi Tomographic Imaging

CCPN NMR

CCP-NC NMR Crystallography

CCPQ Quantum dynamics in Atomic, Molecular and Optical Physics

June 2011 MOTT 10

• Mott-2 (May 2005-2008 and 2008-2011)• Aims

– Purchase, install and operate the Mott2 cluster in support of the EPSRC grant GR/S84415/01 “Simulation on the Edge” given to the Minerals and Ceramics Consortium of 11 UK Universities and international partners. Lead by Prof Steve Parker (University of Bath)

– Wide range of applications: E.g.biomaterials, batteries, nanostructures, semiconductors, fuel cells, catalytic converters

• Future– Integrated into NGS for support until March 2011– Consortium to bid for fundingMOTT2 Usage 2009-10

National Service for Computational Chemistry Software (NSCCS)

• Provides access to software, specialist consultation, computing resources and software training to support UK academics working across all fields of chemistry.

• Lead by Imperial College with physical hardware based at STFC with service software support from both STFC and Imperial.

• Future service development roadmap– Web based portal job submission. – Local and then via WMS– Shibboleth authentication to portal.– Migration of local bespoke accounting tool to NGS UAS/APEL/RUS– Make available resources as an NGS partner.– Install the NGS software stack for job submission (likely to be glite Cream-CE,

integrate into WMS)

DAMES

LifeGuide

eStat

PolicyGrid

Obesity e-Lab

DReSS

OeSS

Genesis

Genesis

Rural communities

Creative Industries

Social Inclusion

Entertainment

Healthcare

highwire

Horizon

Media

Finance

Web Science

Current Nodes

Original Nodes

DE Hubs

DE DTCs

GeoVUE

MoSeS

MiMeG

CQeSS

HUB

NeISS

ncrm

m

m

m m

mmm

m

m

NCRM phase 2

National eInfrastructure for Social Simulation

• JISC Funded. Meets the demand for powerful simulation tools by social scientists, public and private sector policymakers.

• Problems being addressed:– Curation, sharing and re-use of simulation outputs– Design and implementation of standards for sharing data and

methods. – Controlling access to information which may be private,

confidential, or copyright.– Manipulation of complex simulation outputs across multiple service

components; providing real-time access to powerful computational resources.

– Facilitating access to research resources and expertise among a distributed community of users

DiRAC

• National service for theoretical astrophysics• Moving to a federated service• Services provided at 14 sites via SSH

– 200Tflops of IB Cluster services– 6Tlops of Shared Memory Service (2TB RAM)– 2PB networked storage– 840 Tflops of Bluegene services

• Serves 29 HEIs and has 300 Active Users

European Strategic Framework for Research Infrastructures (ESFRI)

• Biological and Medical Sciences (6)• Energy (3)• Environmental Sciences (7)• Materials and Analytical facilities (5)• Physical and Engineering Science (9)• Social Science and Humanities (5)• e-infrastructure (1)

ELIXIR: Europe’s emerging infrastructure for biological information

AIM – To build a sustainable European infrastructure for biological information, supporting life science research and its translation to medicine, the environment, the bio-industries and society.

Services:• Management of Europe’s growing volume

and variety of biological data which are heterogeneous, complex and heavily linked

• Interaction with and support for data in other ESFRI projects in medicine, agriculture and environment.

• Biological domain expertise• Computer Tools Infrastructure• Computational infrastructure • Training centres for users of ELIXIR.• Industry translational services• 3 million users growing to 10 million in

2020• Petabytes now growing to exabytes in

2020

1800 terrestrial Long-Term Ecological Research (LTER) sites: increasingly sensor instrumented

>200 Marine reference and focal sites, with more to come: increasingly sensor instrumented

Hundreds of millions of specimens in natural science collections: >275m now indexed, increasing at 20% p.a.

Challenge of SCALE: > 25,000 users

Plus: all kinds of small, personal, group, and departmental datasets that need to get published

International Argo•31 countries working together to create and sustain an array of 3000 profiling floats to sample the temperature and salinity of the upper 2000 m of the global deep ocean every 10 days.Euro-Argo project

•The coordination of European efforts within global Argo activities.

Introduction

CLARIN

Jisc Conference

Lonond

13th April 2010

The CLARIN Mission

what? create a research infrastructure that makes language

resources and technologies available to scholars of all disciplines, especially humanities and social sciences

how? unite existing digital archives into a federation of connected

archives with unified web access provide language and speech technology tools as web

services operating on language data in archives

Steve RawlingsOeRC, June 2010

The SKA ICT Challenge

Green SKA

• > 10 Tb/s network + “Mount ExaFlop”• ~30000 40 TMACs DSP engines• ~10000 50-Tflop many-core processors• >10 Pflop supercomputer• Pb/s input to ExaByte archive• ~100 MW power budget

Ian Bird, CERN 21

LHC Computing

Signal/Noise: 10-13 (10-9 offline) Data volume

High rate * large number of channels * 4 experiments

15 PetaBytes of new data each year Compute power

Event complexity * Nb. events * thousands users

200 k of (today's) fastest CPUs 45 PB of disk storage

Worldwide analysis & funding Computing funding locally in major

regions & countries Efficient analysis everywhere GRID technology

>250 k cores today

100 PB disk today!!!

Computational Resources

• Institutional – Advanced Computing Centres

• Regional – New EPSRC funded mid range centres

• National - HECToR

UK Government decided there was a need for regional research infrastructure to link into national facilities

UK Tier 1 and Tier 2 Systems

National HPC

Strathclyde/Glasgow

MidPlus

HPC Midlands

EPSRC Regional HPC• Emerald

• GPU system - 372 NVIDIA Tesla processors• sustained capability of 114TF and on installation in

March 2012 was one of the largest GPU based systems in Europe.

• Hosted by STFC e-Science• Iridis

• 12,000 core Intel Westmere based system• ~108TF. • Capability/highly scaling work

• SGI supercomputer cluster • 83 SGI servers with Intel Xeon processors

E5-2600• Total of 5,312 cores.

EPSRC Regional HPC• Compute

• New capability cluster 2700 cores, infiniBand, some GPU and large-memory SMP nodes

• High throughput cluster 2900 cores to facilitate projects requiring to span large parameter spaces.

• Data storage and archive facilities • initially ~1 PB capacity including metadata-based search

and retrieval with secure implementation of a range of user-specified levels of privacy.

MidPlus

HPC Midlands• 3000 core Bull HPC• 48 Tflop• Infiniband interconnect

HECToR• HECToR: High End Computing

Terascale Resource• Procured for UK scientists by

Engineering and Physical Sciences Research Council – EPSRC

• Hardware – CRAY • Management – UoE HPCx LTD• Computational Science and

Engineering Support – NAG• HECToR is located at The

University of Edinburgh• Until recently the UKs Largest HPC

system

UK e- Infrastructure

LHC

ISIS TS2

HECtoR

Users get common access, tools, information, nationally supported services, through NGS

Integratedinternationally

VRE, VLE, IE

Regional and Campus grids

Community Grids

HEIs

NGS Mission and GoalTo enable coherent electronic access for UK researchers to all computational and data based resources and facilities required to carry out their research, independent of resource or researcher location.

Goal:– To enable a UK wide integrated production quality e-

infrastructure• Enable expansion to all Higher Education Institutes and UK based

research institutions• Supporting cutting edge research

– To deliver core services and support • Support research computing groups within universities and research

organisations to help them support users• Highlight Collaborative research in key communities

– Integrate with international infrastructures supporting UK participation in international projects with EU and US collaborations

Vision / What we do• Enable Collaborative Research• Support HEIs and Research Facilities

– Enable sharing of resources– Tools / Services to integrate resources

• Gateways to European (& international) e-infrastructure (NGI)

• Centre of Excellence– Helpdesk– Training– Security Co-ordination– Outreach Activities– Deployment Expertise– Standards engagement

Impact

• Improve accessibility to local and national resources

• ‘Use once Use anywhere’

• Support the Share/Trade/Buy/Sell of resources

• Facilitate collaboration nationally and internationally

Institutional Membership

• Personnel• Appointment of an institutional Campus Champion

• Resource Exchanging• Commit institutional research computing resources to join the NGS• Nomination of Collaboration Board Member• Partner

• Supporting access by a significant body of NGS users• Affiliate

• Supporting only internal users

User CommunityComp. Sci

Chemistry

Biology

PhysicsEngin.

Biochem

Bioin-format-

ics

Informat-ics

MathsMedicine

Earth SystGenetics other

Oxford14%

Manch.13%

Leeds10%

UCL10%Edin.

11%Glasgow6%

So'ton6%

Westminster5%

Imperial4%

Cambridge4%

Reading2%

Liverpool3%

Warwick2%

Bristol2%

Notts2%

Sheffield2%

Bath2%

Other4%

%

<1.514%

1.5-3.024%

3.01-4.538%

>4.5124%

Journal impact factors

~400 active users

Conclusion

• Research is increasingly dominated by digital generation, interpretation and storage of information

• e-Infrastructure is the full breadth of services which must be integrated to provide a common platform for all research

• During the next 3 days we will show – How some services are already connected– How some services are being connected– How you can utilise all the services optimally

THANK YOUdavid.wallom@oerc.ox.ac.uk