Computational Sciences

Transcription

1 Computational Sciences Alessandro Curioni Manager, Computational Sciences IBM Zurich Research Laboratory

2 Outline of the Presentation Introduction Computational Sciences & its applications Case studies & examples Material Sciences: In silico materials design Engineering: Aircraft trailing vortices optimization Healthcare: Strength analysis of Human Bone structures Life Science: Multiscale simulations of the Heart Conclusions 2

3 The third leg President s Information Technology Advisory Committee (PITAC) report to US President on Computational Science, June 2005: Computational science is now indispensable to the solution of complex problems in every sector, from traditional science and engineering domains to such key areas as national security, public health, and economic innovation Computational science has become the third pillar of the scientific enterprise, a peer alongside theory and physical experiment. 3

4 ~ proc 6-8 years 8-10 years 4

5 Blue Gene/P Syste m 1 to 72 or more Racks Blue Gene/P continues Blue Gene s leadership performance in a space-saving, power-efficient package for the most demanding and scalable high-performance computing applications Rack Cabled 8x8x16 32 Node Cards 1024 chips, 4096 procs Node Card (32 chips 4x4x2) 32 compute, 0-2 IO cards 1 PF/s TB + 14 TF/s 2 TB Compute Card 1 chip, 20 DRAMs 435 GF/s 64 GB Chip 4 processors 13.6 GF/s 8 MB EDRAM GF/s 2.0 GB DDR Supports 4-way SMP Front End Node / Service Node System p Servers Linux SLES10 HPC SW: Compilers GPFS ESSL LoadLeveler

6 Emerging Computational Sciences Applications System Biology Genomics Materials Science & Nanotechnology Pandemic Research Drug Discovery Natural Hazards & Climate Modeling Fluid Dynamics Financial & Risk Modeling Geophysical Data Processing 6

7 Industry Segmentation Derivative Analysis Seismic Analysis Reservoir Analysis Energy Management Actuarial Analysis Asset Liability Management Portfolio Risk Analysis Statistical Analysis Energy 7 Finance Mechanical/ Electric Design Process Simulation Finite Element Analysis Failure Analysis Mfg Drug Discovery Protein Folding Medical Imaging Collaborative Research Bandwidth Consumption Digital Rendering Gaming Life Sciences Media Weather Analysis High Energy Physics Gov t

8 Example : IBM Technology CMOS - Scaling Power Density (W/ cm2) Active Power 10 Passive Power Gate Leakage Gate Length (microns) 0.01 Gate Length (microns) Dielectric constant: ~ 10-40, Band gap > 6 ev Non-reactive with Si. Small electrical thickness (<1 nm );( SiO2/ )t Electrical properties ~ Si/SiO2 (low interface defect density, high electron mobilities, low charge trapping) 8

9 Computer aided design of materials with tailored properties Need to calculate structural, electronic and dielectric properties of many candidate materials on realistic environments. (system sizes ~1000 atoms) BG/P, allowing to simulate more complex systems for longer timescales, makes computer aided materials design a reality. ~ Atoms from First Principles based Molecular Dynamics 9 20 Millions Atoms per BG/P rack with Classical (Empirical) Molecular Dynamics

10 HfxSi 1-xO2 : Gate materials optimization Odd observed behavior explained! C. Pignedoli, A. Curioni, W. Andreoni PRL 98, (2007) First Principles Calculations of structures, chemical/ physical stability, electronic and electrical properties (dielectric constants) as a function of Hafnium concentration. More then 50 virtual samples of Hafnium silicates were simulated in our in-silico study. Blue Gene, its scalability and flexibility plus the optimal remapping of our algorithms have been instrumental for the success of our study. A single simulation took ~ 5 days on 2 BG/L racks- it would have taken more then 3 months on 8 Racks p690 with Federation switch Interface Engineering for Enhanced Electron Mobilities in W/HfO2 Gate 10 Stacks (US )

11 Example: Aircraft Trailing Vortices Optimization Philippe Chatelain*, Alessandro Curioni**, Michael Bergdorf*, Diego Rossinelli*, Wanda Andreoni**, Petros Koumoutsakos* *Computational Science - ETH Zurich, Switzerland **Computational Sciences - IBM Research Zurich, Switzerland 11 Comp. Meth. in App. Mech. and Eng.197, 1296 (2008)

12 Aircraft trailing vortices optimization First and Largest Direct Numerical Simulations of Aircraft Trailing Vortices These high resolution-high accuracy simulations, could eventually improve aircraft takeoff and landing scheduling and minimise their impact on NOx and noise pollution. 12

13 Aircraft trailing vortices optimization 13

14 Example: Large scale Strength Analysis of Human Bone Structures Male, 78 years high density 14 Male, 72 years low density Osteoporosis is a disease that causes significant loss of bone mass and deterioraton of internal bone structure. According to the WHO the risk of an osteoporotic fracture rises to 40% for women and 13% for men, causing health costs that are second only to cancer. ZRL: C. Bekas, A. Curioni ETHZ: P. Arbenz, H. v. Lenthe, A. Wirth, R. Müller Concurrency and Computation: Practice and Experience, Wiley, (2008) (in press)

15 HOW: Micro-Finite Element Analisys 15

16 First real simulation of a full bone structure Real human vertebrae specimen Unprecedented detail in simulation, that provides new insights to practitioners About 1.5 Billion degrees of freedom used (ca. 400 million voxels) Required less than 20 mins on 4 BG/L racks 90 Gbytes of input/output data Preconditioning and solution phase scale well up to 8 BG/L racks Color code: Strain to bone caused by external forces that simulate real life. 16

17 Systems Biology Example: Multiscale Heart Models will allow discovery / development of better therapies for heart disease... but will require bridging between organ level and molecular level Organ level Reconstruction of whole heart by Peter Hunter, U. of Auckland 17 Cell level In each cell of heart, a lattice of sarcomeres produce contraction on every heart beat. Molecular level Sarcomere contracts by cyclical interactions of myosin on thick filament (red) and actin in thin filament (green). Source: Ajay Royyuru

18 Energy Storage Technologies: Batteries and Hydrogen Storage Goals: Develop nanotechnology based concepts, structures and processes to improve electric storage devices (batteries) Si -Nanostructured cathods (Yi Cui,Stanford) Develop high capacity and stable hydrogen storage devices based on engineered carbon/ semiconductor nanostructures Carbon fractals structures for H-storage (Ajayan, Nature) Exploit advanced simulation techniques to speed up the development of novel nanostructures for energy/hydrogen storage technologies (simulation of chemistry and diffusion at relevant interfaces for in-silico materials screening) Pillared graphene strucures H-storage (Dimitrakakis, Nano Letters) 18

19 IBM Research Materials Modeling Multi-scale Material Simulations Nano-scale modeling Electronic Structure Calculations Life Sciences Electron Transfer High-k materials Comp. Spectroscopy Peptide analysis Mouse brain Rat brain Engineering Geoscience s Nuclear In vivo bone anal. Protein Folding Full bone anal. Vibroacustic analysis First Principle device simulations Free Energy based docking Massive rigid docking First principle docking Rigid docking G-receptors Comp. Photo-Lithogr. Airfoil design Full automobile Human brain Plasma ( Fusion ) Nuclear Fission Earthquake Full aircraft design Solid Earth (Petroleum, Water, Voids) Weather Climate Hurricane Models Astrophysics Ocean models 2 Days forecast P505Q Rack Power6 10G 19 Phase Transitions QS22 Blade 100G P575 Rack 1T 10 Days forecast BG/P Rack 10 BG/P Racks QS22 Rack 10T HPC Capacity-Capability situation Global warming 100T 40 BG/P Multi-Scale Multi-Physics Climate Models Roadrunner BlueGene/P 1P BlueGene/Q 10P 100P 1E 2008 IBM Corporation

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