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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

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


Online simulation

tutorials and seminars

CNTbands 2.0

learning modules

research seminars

online courses

and more…

online simulation


Network for computational nanotechnology ncn nanohub

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


An ncn example nemo 3 d nanoelectronic modeling

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


Nanohub has a global following

nanoHUB has a global following!

50% in the US


Pn junction lab educational

PN junction labEducational


Pn junction lab easy execution

PN junction labEasy Execution


Pn junction lab change input variables

PN junction labchange input variables


Pn junction lab accumulate results

PN junction labaccumulate results


Pn junction lab compare results

PN junction labcompare results


Pn junction lab interactively explore zoom in

PN junction labinteractively explore - zoom in


Pn junction lab download data

PN junction labdownload data


Pn junction lab download data without being a unix geek

PN junction labdownload data - without being a UNIX geek


Pn junction lab run padre without being an expert

PN junction labrun PADRE - without being an expert!


Padre industrial strength device simulation be an expert user

Padre - industrial strength device simulationbe an expert user


Padre industrial strength device simulation visualize data without being a unix guru

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


Nanowire usage statistics

nanowireUsage Statistics

Released May 19, 2006

544 Users

5,093 Simulations


Nanohub a fully operational science gateway and virtual organization

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


Nanohub a fully operational science gateway and virtual organization

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


Publications and citations

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 - 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.


Nanohub in publications nanohub alongside commercial apps

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


Nanohub a fully operational science gateway and virtual organization

… 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


Annual nanohub usage is exploding

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


Cyberinfrastructure

Cyberinfrastructure


Nanohub a fully operational science gateway and virtual organization

Web Developer

Scientist

Vendor

Web-enabling Tools


Nanohub a fully operational science gateway and virtual organization

Physical Machine

Virtual Machine

  • System Architecture

Maxwell’s

Daemon

ContentDatabase

0101

1011

1001

nanowire job

nanowire job

nanowire job

nanoHUB cluster

Rendering Farm

Violin


Rappture toolkit

Scientist

Rappture Toolkit

Rappture

=

  • Created by NCN in Nov 2004

  • Open Source

  • Create standard desktop apps

  • Works with your favorite

  • programming language


Nanohub a fully operational science gateway and virtual organization

Over 50 tools online!

50 more in the pipeline


Evolution of scientific computing

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


Nanohub in 2012

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


Nanohub essential data and plan for procreation

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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