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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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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

tutorials and seminars

CNTbands 2.0

learning modules

research seminars

online courses

and more…

online simulation

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.


Develop & Deploy

Methods, Tools and Training

atomistic => mesoscopic => systems

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


Develop & Deploy

Methods, Tools and Training

atomistic => mesoscopic => systems

nanoHUB has a global following!

50% in the US

PN junction labEducational

PN junction labEasy Execution

PN junction labchange input variables

PN junction labaccumulate results

PN junction labcompare results

PN junction labinteractively explore - zoom in

PN junction labdownload data

PN junction labdownload data - without being a UNIX geek

PN junction labrun PADRE - without being an expert!

Padre - industrial strength device simulationbe an expert user

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

nanowireUsage Statistics

Released May 19, 2006

544 Users

5,093 Simulations

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





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



Publications and Citations

  • Search engine results:

    • IEEE Xplore 15(8 non-NCN, 7 NCN affiliated)

    • Inspec / Engineering Village4 (3 of them were also found by IEEE)

    • Web of Sciencezero

    • Google Scholar151 (51 non-NCN, 100 NCN affiliated)

  • Example Google-Scholar “nanoHUB” results:

  • Strengthening Nanoscience Education through Multidisciplinary CollaborationsRM Cosby - …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 - 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 –

  • MATERIALS SCIENCE: Enhanced: Toward Devices Powered by Biomolecular MotorsH Hess - 2006 - Introduction to Nanofluidics A learning module made available by, an interactive online resource for nanotechnology research and education.

Rappture version Jan 06


378 users



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 -

Google scholar: “nanohub Schred” finds 30 citations

… 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


147 users


378 users


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


Web Developer



Web-enabling Tools

Physical Machine

Virtual Machine

  • System Architecture







nanowire job

nanowire job

nanowire job

nanoHUB cluster

Rendering Farm



Rappture Toolkit



  • Created by NCN in Nov 2004

  • Open Source

  • Create standard desktop apps

  • Works with your favorite

  • programming language

Over 50 tools online!

50 more in the pipeline

Scientific & HPC


few users with

specialized knowledge




more users

Evolution of Scientific Computing




>22,523 total users

(E – H)G = I

Scientific & HPC


few users with

specialized knowledge





more users





users support each other

nanoHUB in 2012



Nano-(electronics, mechanics, bio)

Mostly computation, some data


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


Simulation before building

Serve a population underserved by modeling and simulation:

Experimentalists / Educators / students

Experts in related / other fields

Enable HPC simulation for masses


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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