Welcome to CSC

CSC – the Finnish IT center CSC – the Finnish IT center for sciencefor science

CSC, March 21, 2006Juha Haataja

Director for Science supportJuha.Haataja@csc.fi

Computational Science Crossing the Disciplines / CSC, 21.3.2006 9.30 Welcome and Introduction / Juha Haataja, CSC10.00 Pipettes and CPUs - the Ying and Yang of modern biology / Gunnar von Heijne, Stockholm Univ. 10.30 Software development and nanosciences /

Karsten Jacobsen, Technical Univ. of Denmark11.00 break11.15 Case studies:

A Grand Challenge of Computational Fluid Dynamics: Simulation of Turbulence, Timo Siikonen, TKK; New computational tools for wave modeling, Tomi Huttunen, Univ. of Kuopio

12.00 lunch break (cafeteria outside the auditorium)13.00 Challenges in data management and analysis /

Heikki Mannila, Univ. of Helsinki13.30 Case studies:

Case studies in optimizing HPC software, Jan Westerholm, Åbo Akademi; Perspectives in Computational Earth System Sciences, Aike Beckmann, Univ. of Helsinki

14.15 coffee14.45 Case study: Perspectives in the Computational Modeling of Biological Systems,

Ilpo Vattulainen, Tampere Univ. of Technology15.15 Panel, discussion, conclusions16.15 end of seminar

Rise of computational science

From models to decision-making What is computational science? What is CSC? Collaboration on the global scale Scientific software development Connecting the knowledge

What is computational science?

Algorithms (numerical and non-numerical) and modeling and simulation software

• developed to solve science (e.g., biological, physical, and social), engineering, and humanities problems

Computer and information science • develops and optimizes the advanced system hardware,

software, networking, and data management components needed to solve computationally demanding problems

The computing infrastructure • supports both the science and engineering problem solving and

the developmental computer and information science

Findings of the PITAC report

Computational Science: Ensuring America's Competitiveness (President's Information Technology Advisory Committee, June 2005)

• Computational science is indispensable to the solution of complex problems in every sector

• The strategic significance of computational science has not been recognized

• Knowledge of computational science needed to solve key problems in science and engineering

Recommendations• Multidisciplinary collaboration needed• Create and direct a multi-decade

roadmap

FT-2 simulation using Elmfire

Elmfire developed at TKK and VTT during 2000-2005

Target: research on fusion plasma and reactors

Runs at IBM eServer Cluster 1600 and HP ProLiant DL145 cluster supported by CSC

Needs more than 10 teraflop/s in the future

J.A. Heikkinen, S.J. Janhunen, T.P. Kiviniemi, and F. Ogando, ”Full f Gyrokinetic Method for Particle Simulation of Tokamak Transport”, submitted to Phys. Rev. E. Source: J.A. Heikkinen (VTT) and T.P. Kiviniemi (TKK)

The supercomputer procurement at CSC

CSC is currently orgazing a supercomputer procurement

Total budget: 10 million euros Target for first installation: end of 2006 Benefits

• Unique cross-disciplinary service (few similarly cross-disciplinary centers exist)

• Emphasis on expert support in HPC (including code optimization and parallelization)

• Connections to existing and future international HPC and grid projects (DEISA, EGEE II, NDGF etc.)

Drug discovery

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Experimental, theoretical and computational science

Hemodynamics with Elmer

Cardiovascular diseases are the leading cause of deaths in western countries

Reduced elasticity of arteries results in higher risk for several cardiovascular events

Modeling of blood flow poses a challenging case of fluid-structure-interaction

Modeling and pictures by Esko Järvinen at CSC

Figures: Esko Järvinen, CSC

Challenges are increasing in computational science

multiphysical models complex geometries multiscale modeling ....

efficient computational methods are needed (e.g., domain decomposition based solvers)

data management and analysis becomes more challenging scientific software development uses increasingly advanced techniques

ocean land

Need to collaborate on the global level

Big changes in scientific research • resources are distributed and accessed on the network• researchers and resources interact with each other

New possibilities in research• global collaborative science• discoveries and innovations• networks of people• multidisciplinary, multi-institutional, international

IT for science combines local and global strengths• experts and institutions work together (often ad hoc)• connect software, databases and instruments • need both scientific and IT expertise

International Review of Research Using HPC in the UK (December 12, 2005)

Create a more balanced HPC infrastructure between computational technologies and intellectual resources

Strengthen the computational infrastructure• systematically deploy leading-edge capability systems, large-scale

capacity computing, and resources deployed widely at universities

• support and develope a state-of-the-art applications software infrastructure encompassing algorithms, data management and analysis, visualization, and best- practices software engineering

Develop human resources in HPC Bridge disciplines and build a computational science

community • increase interactions and foster collaborations between disciplinary

groups nationally and internationally

Case: Coupled Model Systems

CSC develops technology intented for coupling different kinds of models systems

Connected to Finnish expertise on modeling The CoMS project funded by the Finnish Technology Development

Agency Tekes

Case: M-grid, towards a national machine room

Joint cluster procurement for materials research

• Seven universities, HIP and CSC

• Infrastructure funding from the Academy of Finland

Procudement and management of the clusters coordinated by CSC

Created a grid environment for medium-scale computational needs

First large-scale grid environment in production in Finland

Each partner does what they know best

What next?

Develop competence in computational science

Support knowledge transfer

Coordinate efforts

=> Formulate a long-term roadmap!

From information deluge to unmapped seas

Information deluge• Each researcher is like an

island in a sea of information.

Connecting• Coordination, cross-

disciplinary, IT skills, central data archives and computational resources, computer networking.

Grand challenges• Science is a drop in the sea

of the unknown.

Pioneering• Grand challenges, data

access, international services.

Seminar on Finnish IT infrastructures for Science (May 11th at CSC)

Tutkimuksen haasteita infrastruktuureille — Miten tieteen tietotekniikka yhdistää osaamisen?

• Gridin tarjoamat mahdollisuudet ja haasteet, Prof. Risto Nieminen

• Ympäristötieteiden infrastruktuurit, Prof. Markku Kulmala

• Data ja laskenta: tutkimuksen tietotekniikan haasteet,Prof. Heikki Mannila

Announcement and registration in April Contact: Juha.Haataja@csc.fi

Computational Science Crossing the Disciplines / CSC, 21.3.2006 9.30 Welcome and Introduction / Juha Haataja, CSC10.00 Pipettes and CPUs - the Ying and Yang of modern biology / Gunnar von Heijne, Stockholm Univ. 10.30 Software development and nanosciences /

Karsten Jacobsen, Technical Univ. of Denmark11.00 break11.15 Case studies:

A Grand Challenge of Computational Fluid Dynamics: Simulation of Turbulence, Timo Siikonen, TKK; New computational tools for wave modeling, Tomi Huttunen, Univ. of Kuopio

12.00 lunch break (cafeteria outside the auditorium)13.00 Challenges in data management and analysis /

Heikki Mannila, Univ. of Helsinki13.30 Case studies:

Case studies in optimizing HPC software, Jan Westerholm, Åbo Akademi; Perspectives in Computational Earth System Sciences, Aike Beckmann, Univ. of Helsinki

14.15 coffee14.45 Case study: Perspectives in the Computational Modeling of Biological Systems,

Ilpo Vattulainen, Tampere Univ. of Technology15.15 Panel, discussion, conclusions16.15 end of seminar