1. Welcome to CSC CSC – the Finnish IT center for science CSC, March 21, 2006 Juha Haataja Director for Science support Juha.Haataja@csc.fi

2. Computational Science Crossing the Disciplines / CSC, 21.3.2006 9.30 Welcome and Introduction / Juha Haataja, CSC 10.00 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 Denmark 11.00 break 11.15 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 Helsinki 13.30 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 coffee 14.45 Case study: Perspectives in the Computational Modeling of Biological Systems, Ilpo Vattulainen, Tampere Univ. of Technology 15.15 Panel, discussion, conclusions 16.15 end of seminar

3. 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

4. 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

5. 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

6. 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)

7. 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.)

8. Drug discovery Source: Antti Poso, Univ. of Kuopio

9. Experimental, theoretical and computational science

10. 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

12. 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 oceanland

13. 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

15. 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

16. 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

17. 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

18. What next?  Develop competence in computational science  Support knowledge transfer  Coordinate efforts => Formulate a long-term roadmap!

19. 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.

20. 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

21. Computational Science Crossing the Disciplines / CSC, 21.3.2006 9.30 Welcome and Introduction / Juha Haataja, CSC 10.00 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 Denmark 11.00 break 11.15 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 Helsinki 13.30 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 coffee 14.45 Case study: Perspectives in the Computational Modeling of Biological Systems, Ilpo Vattulainen, Tampere Univ. of Technology 15.15 Panel, discussion, conclusions 16.15 end of seminar