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nanoHUB a fully operational science gateway and virtual organization

nanoHUB a fully operational science gateway and virtual organization Gerhard Klimeck, Michael McLennan Purdue University Network for Computational Nanotechnology TeraGrid ’07, Madison, Wisconsin, June 4, 2007. tutorials and seminars. CNTbands 2.0. learning modules. research seminars.

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nanoHUB a fully operational science gateway and virtual organization

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  1. nanoHUB a fully operational science gateway and virtual organization Gerhard Klimeck, Michael McLennan Purdue UniversityNetwork for Computational Nanotechnology TeraGrid ’07, Madison, Wisconsin, June 4, 2007

  2. tutorials and seminars CNTbands 2.0 learning modules research seminars online courses and more… online simulation

  3. Algorithms, Computing, Middleware, Service Impact on Research Open, Available,Usable by real users Impact on Education Network for Computational NanotechnologyNCN - nanoHUB • Overcoming barriers to quantum mechanics simulations in physics, chemistry, biology, and materials to migrate nano-science to nano-technology. NCN: Develop & Deploy Methods, Tools and Training atomistic => mesoscopic => systems

  4. NSF Teragrid Algorithms, Computing, Middleware, Service Impact on Research all orbitals 21 million atom (78nm)3 electronic structure >24,000 total users 9% of all US .edu domains! NEMO 3-D at SC05, SC06, TG06 Education Programs>130 educators >5,500 sim users >220,000 sims Open, Available,Usable by real users Impact on Education 637 users An NCN Example:NEMO 3-D - Nanoelectronic Modeling NCN: Develop & Deploy Methods, Tools and Training atomistic => mesoscopic => systems

  5. nanoHUB has a global following! 50% in the US

  6. PN junction labEducational

  7. PN junction labEasy Execution

  8. PN junction labchange input variables

  9. PN junction labaccumulate results

  10. PN junction labcompare results

  11. PN junction labinteractively explore - zoom in

  12. PN junction labdownload data

  13. PN junction labdownload data - without being a UNIX geek

  14. PN junction labrun PADRE - without being an expert!

  15. Padre - industrial strength device simulationbe an expert user

  16. Padre - industrial strength device simulationvisualize data without being a UNIX guru

  17. nanowireUsage Statistics Released May 19, 2006 544 Users 5,093 Simulations

  18. The software and your support have proven to be effective tools in stimulating the interest of these students in these nanoelectronics topics and in enabling them to investigate and learn about the new physics that these materials and devices entail. In the case of the doctoral student, his work utilizing the software has already resulted in a conference paper presented at the IEEE Nano 06 Conference in July 2006 and submission of a journal paper with other papers likely to follow. Kenneth P. Roenker Prof. of Electrical and Computer Engr. University of Cincinnati nanowire MOSFET FETToy CNTbands

  19. By comparing the experimentally obtained DOS with the simulated ones which I obtain using the CNTbands tool, I have been able to determine the chirality of the CNTs I have been probing experimentally. I indeed use the CNTbands tool very frequently and I am considered to be among the top users of such a tool – an indication of how important it is in my research. Noureddine Tayebi Department of Electrical and Computer Engineering Beckman Institute for Advanced Science and Technology University of Illinois, Urbana-Champaign An EXPERIMENTALIST !!!! CNTbands

  20. Publications and Citations • Search engine results: • IEEE Xplore 15 (8 non-NCN, 7 NCN affiliated) • Inspec / Engineering Village 4 (3 of them were also found by IEEE) • Web of Science zero • Google Scholar 151 (51 non-NCN, 100 NCN affiliated) • Example Google-Scholar “nanoHUB” results: • Strengthening Nanoscience Education through Multidisciplinary CollaborationsRM Cosby - mrs.org... …software development for the Purdue NanoHub, a web ... • Grid Portal Architectures for Scientific ApplicationsMP Thomas, J Burruss, L Cinquini, G Fox, D Gannon, … - Journal of Physics: Conference Series, 2005 - iop.org... Lattice QCD [3]), astronomy (NVO [4]), physics (Fusion Grid [5], PPDG [6], Cactus
[7]), medical/biology (BIRN) [8], nanotechnology (nanoHUB [9]), geophysics • Accurate treatment of interface roughness in nanoscale DG MOSFETs using non-equilibrium Green's J Fonseca, S Kaya - Solid State Electronics, 2004 - ... We would like to thank Nanohub • Exploiting multiple functionality for nano-scale reconfigurable systemsP Beckett - Proc. 10th Reconfigurable Architectures Workshop, RAW2003, 2003 All simulations were run on the NanoHub at Purdue –http://nanohub.purdue.edu • MATERIALS SCIENCE: Enhanced: Toward Devices Powered by Biomolecular MotorsH Hess - 2006 - sciencemag.org... Introduction to Nanofluidics A learning module made available by nanoHUB.org, an interactive online resource for nanotechnology research and education.

  21. Rappture version Jan 06 Schred 378 users Schred downloads nanoHUB… in publicationsnanoHUB alongside commercial apps TCAD simulations using SCHRED [15] or ISE, …., were used to support our analysis and compute the inversion carrier profiles in the devices. Effect of channel positioning on the 1∕ f noise in silicon-on-insulator metal-oxide-semiconductor M von Haartman, M Oestling - Journal of Applied Physics, 2007 - link.aip.org
... Google scholar: “nanohub Schred” finds 30 citations

  22. … Even the nanoHUB is useful from the aspect of the education. For the graduate course “Noise and Fluctuations” I have delivered in this semester, the class students have worked out their own homeworks/reports on the microscopic fluctuations explored using the Schred and SDemon. Ming-Jer Chen Prof. of Electronics Engineering National Chiao-Tung University Hsinchu, Taiwan Demons 147 users Schred 378 users

  23. technologychange! Annual nanoHUB Usage is Exploding Simulation users with at least one simulation > 5,474 users > 200,000 simulations (April. 2007) Interactive simulations introducedin April 2005 => 5x increase Total users = Simulation users + an IP with >15 minute session time > 22,523 users > 3 hrs avg session time / user Interactive presentations introducedin August 2003 => 22x increase

  24. Cyberinfrastructure

  25. Web Developer Scientist Vendor Web-enabling Tools

  26. Physical Machine Virtual Machine • System Architecture Maxwell’s Daemon ContentDatabase 0101 1011 1001 nanowire job nanowire job nanowire job nanoHUB cluster Rendering Farm Violin

  27. Scientist Rappture Toolkit Rappture = • Created by NCN in Nov 2004 • Open Source • Create standard desktop apps • Works with your favorite • programming language

  28. Over 50 tools online! 50 more in the pipeline

  29. Scientific & HPC Computing few users with specialized knowledge Science Gateways cyberinfrastructure, more users Evolution of Scientific Computing 110011011101001011100 110011011101001011100 portals >22,523 total users (E – H)G = I

  30. Scientific & HPC Computing few users with specialized knowledge 110011011101001011100 Science Gateways cyberinfrastructure, more users portals Cyber Communities ecosystem, users support each other nanoHUB in 2012 110011011101001011100

  31. Disciplines: Nano-(electronics, mechanics, bio) Mostly computation, some data History 1994: PUNCH - 1000 usersfunded by AT&T foundation, NSF-CRCD 2002: NCN, funded by NSF ‘05 In-VIGO, ‘06 In-VIGO-L, ’07 Maxwell 2005: Rappture Current (5yr Goal) User Numbers: >5,000 (>25,000) simulation users >23,000 (>100,000) total users Computational requirements: Most users: rapid ‘what if’ questions => moderate CPU load Heavy users – TBD, some million SUs Goals: Simulation before building Serve a population underserved by modeling and simulation: Experimentalists / Educators / students Experts in related / other fields Enable HPC simulation for masses Metrics: Change mode of operation Citations, quotes, user/usage numbers Costs for Cyberinfrastructure: Past development ~$4-5M xxxHUB in a box (empty) - $75k to deploy(begun process with “friendly” developers) On-going operation: 1-3 FTE Content generation – no ceiling in $$$ Open source for additional development Immediate needs for new features: $3-5M Data, visualization, more workflow nanoHUB essential dataand plan for procreation

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