1. nanoHUB.org online simulations and more Network for Computational Nanotechnology NCN nanoHUB experiences Scheduling and Managing Work and Jobs on OSG Open Science Grid Users' Meeting 2007 nanoHUB experiences Steven Clark

2. nanoHUB.org online simulations and more Network for Computational Nanotechnology NCN nanohub.org The nanoHUB, a web-based resource for research, education, and collaboration in nanotechnology, is an initiative of the NSF-funded Network for Computational Nanotechnology (NCN).

3. nanoHUB.org online simulations and more Network for Computational Nanotechnology NCN Tools Over 50 tools online! 50 more in the pipeline

4. nanoHUB.org online simulations and more Network for Computational Nanotechnology NCN Rappture Toolkit Scientist Created by NCN in Nov 2004 Open Source Create standard desktop apps Works with your favorite programming language Rappture =

5. nanoHUB.org online simulations and more Network for Computational Nanotechnology NCN Growth Simulation users with at least one simulation > 5,370 users > 190,000 simulations (Feb. 2007) technology change! Interactive simulations introduced in April 2005 => 5x increase

6. nanoHUB.org online simulations and more Network for Computational Nanotechnology NCN Dispatch Grid Jobs –Interactive on demand jobs –Command line submission Time scale: minutes – few hours Time scale: minutes – days,weeks

7. nanoHUB.org online simulations and more Network for Computational Nanotechnology NCN Command line tool BIOMOCA parametric study –9 month study July 2006 – March 2007 –194386 jobs submitted 179781 jobs completed 61 failed due to program error 14544 jobs failed due to failures of infrastructure (7.5%) –7 sites utilized (Condor + PBS) Buffalo, Wisconsin, UNM, PSU, Vanderbilt, UC, Purdue –Typical run duration of 3-12 hours –http://twiki.grid.iu.edu/twiki/bin/view/VO/NANOHUB_UtilStatu s

8. nanoHUB.org online simulations and more Network for Computational Nanotechnology NCN biomoca Usage Transport Monte Carlo simulation of conduction in biological Ionic Channels.

9. nanoHUB.org online simulations and more Network for Computational Nanotechnology NCN Grid verify 43 PASS (47%) 49 FAIL (53%)

10. nanoHUB.org online simulations and more Network for Computational Nanotechnology NCN Job completion status 80%

11. nanoHUB.org online simulations and more Network for Computational Nanotechnology NCN Interactive tool Nanowire –Flagship tool for demonstrating grid computing First dispatched grid jobs in 2005 –TeraGrid for MPI –OSG for serial Switched to Violin (nanoHUB maintained virtual cluster) Switched back to OSG, TG in May 2007. –Made possible by more robust job submission –FNAL_GPFARM, GLOW-CMS, Purdue-RCAC, UWMilwaukee, Vanderbilt, TG-UC_ANL (MPI)

12. nanoHUB.org online simulations and more Network for Computational Nanotechnology NCN nanowire Usage Simulate electronic properties of silicon nanowire transistors.

13. nanoHUB.org online simulations and more Network for Computational Nanotechnology NCN Next in line Embarrassingly Parallel Tools –CNTFET –nanoFET MPI –nanowireMG –PNP Cyclic Peptide Ion Channel Model

14. nanoHUB.org online simulations and more Network for Computational Nanotechnology NCN CNTFET Usage Simulates ballistic transport properties in 3D Carbon NanoTube Field Effect Transistor (CNTFET) devices

15. nanoHUB.org online simulations and more Network for Computational Nanotechnology NCN nanoFET Usage Simulates quantum ballistic transport properties in two-dimensional MOSFET devices

16. nanoHUB.org online simulations and more Network for Computational Nanotechnology NCN nanowireMG Usage 3D Simulator for Silicon Nanowire Field Effect Transistors with Multiple Gates

17. nanoHUB.org online simulations and more Network for Computational Nanotechnology NCN PNP Cyclic Peptide Usage Simulate ion flow in a system modeled after cyclic peptide ion channels using Poisson-Nernst-Planck (PNP) theory.