1. Rensselaer Why not change the world? Rensselaer Why not change the world? 1

2. Rensselaer Why not change the world? Rensselaer Why not change the world? Computational Center for Nanotechnology Innovations A Computational and Research Center dedicated to Computational Nanotechnology Innovations A University/Industry/State Partnership

3. Rensselaer Why not change the world? Rensselaer Why not change the world? Rensselaer Overview 3 l Educates the leaders of tomorrow for technologically based careers l Schools – Architecture, Engineering, Humanities and Social Sciences, Management and Technology, Science l 6,200 resident students – 5,000 undergraduate, 1,200 graduate l Private institution founded in 1824 l 450 faculty, 1400 staff

4. Rensselaer Why not change the world? Rensselaer Why not change the world? 4 CCNI Vision - 1 The Computational Center for Nanotechnology Innovations (CCNI) will bring together university and industry researchers to address the challenges facing the semiconductor industry as devices shrink in size to the nanometer range.

5. Rensselaer Why not change the world? Rensselaer Why not change the world? 5 CCNI Vision - 2 To account for the interactions of atoms and molecules up to the behavior of a complete device, the CCNI must develop a new generation of computational methods to support the virtual design of the next generation of devices which will require the massive computing capabilities of the CCNI.

6. Rensselaer Why not change the world? Rensselaer Why not change the world? 6 CCNI Vision - 3 The resulting virtual design methods will further expand New York State’s leadership position in nanotechnology.

7. Rensselaer Why not change the world? Rensselaer Why not change the world? 7 Industry Needs Needs –Technical and cost constraints are limiting the growth of the semiconductor industry and nanotechnology innovations –Computational nanotechnology is essential for decreasing the time from concept creation to commercialization

8. Rensselaer Why not change the world? Rensselaer Why not change the world? 8 CCNI Goals Goals l Provide leadership in the development and application of computational nanotechnologies l Establish partnership to create world class competencies on design-to-manufacturing research capabilities l Produce new integrated predictive design tools for nano-scale materials, devices, and systems l Spur economic growth in the Capital district, NYS & beyond

9. Rensselaer Why not change the world? Rensselaer Why not change the world? 9 Facilities and Capabilities n Computational Systems –100 teraflops of computing –Heterogeneous computing environment n Rensselaer Technology Park –4300 sq. ft. Machine Room –Business Offices –Systems and Operations support –Scientific Support

10. Rensselaer Why not change the world? Rensselaer Why not change the world? 10 Layout of CCNI

11. Rensselaer Why not change the world? Rensselaer Why not change the world? Design and Engineering 11 Partners to Build CCNI

12. Rensselaer Why not change the world? Rensselaer Why not change the world? 12 Partners to Build CCNI Architect

13. Rensselaer Why not change the world? Rensselaer Why not change the world? Turner Construction Company 13 Partners to Build CCNI

14. Rensselaer Why not change the world? Rensselaer Why not change the world? 14 CCNI Construction Raised Floor

15. Rensselaer Why not change the world? Rensselaer Why not change the world? 15 CCNI Construction Cooling Towers

16. Rensselaer Why not change the world? Rensselaer Why not change the world? 16 CCNI Construction Lobby

17. Rensselaer Why not change the world? Rensselaer Why not change the world? 17 CCNI Installation Blue Gene Racks and Inter-rack Cables

18. Rensselaer Why not change the world? Rensselaer Why not change the world? 18 CCNI Installation Blue Gene Racks Without Covers

19. Rensselaer Why not change the world? Rensselaer Why not change the world? 19 CCNI Installation Blade Racks, Storage Racks, and Network Cables

20. Rensselaer Why not change the world? Rensselaer Why not change the world? 20 CCNI – Blue Gene/L Blue Gene/L System –16 rack IBM Blue Gene/L system –#7 on Top 500 Supercomputer List –32,768 PowerPC 700 MHz processors –12 TB of memory total –Compute Node Kernel Simple, flat, fixed-size, address space Single threaded, no paging Familiar POSIX interface Basic file I/O operations –Two modes - coprocessor or virtual mode

21. Rensselaer Why not change the world? Rensselaer Why not change the world? Blue Gene/L Hardware 21 Optimized Communications 1) 3D Torus 2) Collective Network 3) Global Barrier/Interrupt 4) Gigabit Ethernet (I/O & connectivity) 5) Control (system boot, debug, monitoring) 5.6 GF/s 4 MB 11.2 GF/s 2 GB 180 GF/s 16 or 32 GB 5.7 TF/s (peak) 512 GB or 1 TB 91.7 TF/s (peak) 12 TB 16 Racks

22. Rensselaer Why not change the world? Rensselaer Why not change the world? Blue Gene Architecture 22

23. Rensselaer Why not change the world? Rensselaer Why not change the world? 23 CCNI – Blade Servers Blade Server Cluster –462 IBM LS21 blades –1,848 Opteron 2.6 GHz cores –5.5 TB of memory total –4X InfiniBand interconnect (10 Gbps) –Red Hat Linux

24. Rensselaer Why not change the world? Rensselaer Why not change the world? 24 CCNI – Large Memory AMD and Intel SMP Servers n 40 IBM x3755 servers –Each with 8 Opteron 2.8 GHz cores and 64 GB of memory n 2 IBM x3755 servers –Each with 8 Opteron 2.8 Ghz cores and 128 GB of memory n 2 IBM x3950 servers –One with 64 Xeon 2.8 GHz cores and 128 GB of memory –One with 32 Xeon 2.8 GHz cores and 256 GB of memory n All with 4X InfiniBand interconnect n All with Red Hat Linux Power SMP Server –IBM p590 –16 Power 5+ 2.1GHz processors –256 GB of memory –AIX

25. Rensselaer Why not change the world? Rensselaer Why not change the world? 25 CCNI – Disk Storage File Storage –Common file system for all hardware –IBM General Parallel File System, GPFS –832 TB of raw disk storage –52 IBM x3655 file server nodes –26 IBM DS4200 storage controllers GPFS –High performance parallel I/O –Cache consistent shared access –Aggressive read ahead, write behind

26. Rensselaer Why not change the world? 26 Local fiber: CCNI/Campus/NYSERNet State International CCNI Networking

27. Rensselaer Why not change the world? Rensselaer Why not change the world? 27 –Nanoelectronics modeling and simulation –Modeling of material structure and behavior –Modeling of complex flows –Computational biology –Biomechanical system modeling –Multiscale methods –Parallel simulation technologies CCNI – Research Areas

28. Rensselaer Why not change the world? Rensselaer Why not change the world? 28 –Functionality of new materials and devices –Fabrication modeling –Mechanics of nanoelectronic systems –Application to the design of new devices Nanoelectronics Modeling and Simulation carbon nanotube T-junctions (Nayak ) submicron to nano (Huang)

29. Rensselaer Why not change the world? Rensselaer Why not change the world? 29 –Modeling and design of material systems –Modeling of energetic materials –Multiscale modeling of nanostructured polymer rheology Modeling of Material Structure and Behavior Multiscale modeling of polymer rheolgy

30. Rensselaer Why not change the world? Rensselaer Why not change the world? 30 –Hierarchic modeling of turbulent flows –Modeling of biological systems flows Modeling of Complex Flows

31. Rensselaer Why not change the world? Rensselaer Why not change the world? 31 –Protein structure and interactions with small molecules –Membranes and membrane protein structure and function –Modeling cellular processes and communities of cells Computational Biology

32. Rensselaer Why not change the world? Rensselaer Why not change the world? 32 –Virtual biological flow facility for patient specific surgical planning –Distributed digital surgery –Biomedical imaging via inverse problem construction Biomechanical System Modeling

33. Rensselaer Why not change the world? Rensselaer Why not change the world? 33 –Multiscale mathematics and modeling –Adaptive simulation systems applied to applications Multiscale Science and Engineering

34. Rensselaer Why not change the world? Rensselaer Why not change the world? 34 –High-performance network models –Optimistic parallel approaches –Multi-level parallel network models Parallel Simulation Technologies Geometric modelPartition modelPartitioned mesh Adapted mesh (23,082,517 tets)Initial mesh (1,595 tets)

35. Rensselaer Why not change the world? Thus Begins the CCNI Odyssey 35

36. Rensselaer Why not change the world?Questions 36

37. Rensselaer Why not change the world? Rensselaer Why not change the world? 37