Computational Center for Nanotechnology Innovations

2. Computational Center for Nanotechnology Innovations A Computational and Research Center dedicated to Computational Nanotechnology Innovations A University/Industry/State Partnership

3. Rensselaer Overview • Educates the leaders of tomorrow for technologically based careers • Schools – Architecture, Engineering, Humanities and Social Sciences, Management and Technology, Science • 6,200 resident students – 5,000 undergraduate, 1,200 graduate • Private institution founded in 1824 • 450 faculty, 1400 staff

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. 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 computingcapabilities of the CCNI.

6. CCNI Vision - 3 The resulting virtual design methods will further expand New York State’s leadership position in nanotechnology.

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. CCNI Goals Goals • Provide leadership in the development and application of computational nanotechnologies • Establish partnership to create world class competencies on design-to-manufacturing research capabilities • Produce new integrated predictive design tools for nano-scale materials, devices, and systems • Spur economic growth inthe Capital district, NYS & beyond

9. Facilities and Capabilities • Computational Systems • 100 teraflops of computing • Heterogeneous computingenvironment • Rensselaer Technology Park • 4300 sq. ft. Machine Room • Business Offices • Systems and Operations support • Scientific Support

10. Layout of CCNI

11. Partners to Build CCNI Design and Engineering

12. Partners to Build CCNI Architect

13. Partners to Build CCNI Turner Construction Company

14. CCNI Construction Raised Floor

15. CCNI Construction Cooling Towers

16. CCNI Construction Lobby

17. CCNI Installation Blue Gene Racks and Inter-rack Cables

18. CCNI Installation Blue Gene Racks Without Covers

19. CCNI Installation Blade Racks, Storage Racks, and Network Cables

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 KernelSimple, flat, fixed-size, address space Single threaded, no pagingFamiliar POSIX interfaceBasic file I/O operations • Two modes - coprocessor or virtual mode

21. Blue Gene/L Hardware Optimized Communications 1) 3D Torus2) Collective Network3) Global Barrier/Interrupt4) Gigabit Ethernet (I/O & connectivity)5) Control (system boot, debug, monitoring) 16 Racks 91.7 TF/s (peak) 12 TB 5.7 TF/s (peak) 512 GB or 1 TB 180 GF/s 16 or 32 GB 11.2 GF/s 2 GB 5.6 GF/s 4 MB

22. Blue Gene Architecture

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. CCNI – Large Memory AMD and Intel SMP Servers • 40 IBM x3755 servers • Each with 8 Opteron 2.8 GHz cores and 64 GB of memory • 2 IBM x3755 servers • Each with 8 Opteron 2.8 Ghz cores and 128 GB of memory • 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 • All with 4X InfiniBand interconnect • All with Red Hat Linux Power SMP Server • IBM p590 • 16 Power 5+ 2.1GHz processors • 256 GB of memory • AIX

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. CCNI Networking State International Local fiber:CCNI/Campus/NYSERNet

27. CCNI – Research Areas • Nanoelectronics modeling and simulation • Modeling of material structure and behavior • Modeling of complex flows • Computational biology • Biomechanical system modeling • Multiscale methods • Parallel simulation technologies

28. Nanoelectronics Modeling andSimulation • Functionality of new materials and devices • Fabrication modeling • Mechanics of nanoelectronic systems • Application to the design of new devices carbon nanotube T-junctions (Nayak) submicron to nano (Huang)

29. Modeling of Material Structure andBehavior Multiscale modeling of polymer rheolgy • Modeling and design of material systems • Modeling of energetic materials • Multiscale modeling of nanostructured polymer rheology

30. Modeling of Complex Flows • Hierarchic modeling of turbulent flows • Modeling of biological systems flows

31. Computational Biology • Protein structure and interactions with small molecules • Membranes and membrane protein structure and function • Modeling cellular processes and communities of cells

32. Biomechanical System Modeling • Virtual biological flow facility for patient specific surgical planning • Distributed digital surgery • Biomedical imaging via inverse problem construction

33. Multiscale Science and Engineering • Multiscale mathematics and modeling • Adaptive simulation systems applied to applications

34. Parallel Simulation Technologies • High-performance network models • Optimistic parallel approaches • Multi-level parallel network models Geometric model Partition model Partitioned mesh Initial mesh (1,595 tets) Adapted mesh (23,082,517 tets)

35. Thus Begins the CCNI Odyssey

36. Questions