1. nanoHUB.org online simulations and more Network for Computational Nanotechnology Sebastien Goasguen, Middleware, Purdue Mark Lundstrom, Director, Purdue Gerhard Klimeck, Technical Director, Purdue Michael McLennan, S/W Architect, Purdue Jose Fortes, Middleware, UFL Renato Figueiredo, Middleware, UFL June 1 st, 2005 The nanoHUB a portal to TeraGrid and OSG for nanotechnology Univ. of Florida, Univ.of Illinois, Morgan State, Northwestern, Purdue Stanford, UTEP, University of Wisconsin

2. nanoHUB.org online simulations and more Network for Computational Nanotechnology Introduction

3. nanoHUB.org online simulations and more Network for Computational Nanotechnology NCN and its Community  Morgan State University  Northwestern University  Purdue University  Stanford University  University of Florida  University of Illinois  University of Texas at El Paso Partners  SRC  MARCO  CCN Ball State  NASA INaC  NSF/TeraGrid  NSF/NMI Nanoelectronics, NEMS, and nano-bio device community faculty, students, professionals nanoHUB.org  Purdue University  University of Florida  University of Wisconsin

4. nanoHUB.org online simulations and more Network for Computational Nanotechnology nanoHUB.org NCN: more than computation online simulation courses, tutorials seminars, themes learning modules collaboration

5. nanoHUB.org online simulations and more Network for Computational Nanotechnology http://www.nanohub.org

6. nanoHUB.org online simulations and more Network for Computational Nanotechnology Nanoelectronics: Reinventing Transport Theory from the bottom up styrene Si STM January 2004 Datta / Hersam  Molecules on Silicon  Carbon Nanotube Transistors Dai / Lundstrom Javey / Guo HfO 2 10 nm SiO 2 p ++ Si Al Gate D S July 2004

7. nanoHUB.org online simulations and more Network for Computational Nanotechnology Two development thrusts …integrated with Web-based simulation Educational content and collaborative research… Supported by NMI integration and deployment effort In-VIGO and Condor-G  Video Seminars Video Seminars  Course Modules  Articles

8. nanoHUB.org online simulations and more Network for Computational Nanotechnology Use of scripting for rapid applications development Scripting languages as a tool development philosophy xxxx xxxx xxxx Components coded in C, C++, Fortran Add scripting language interface to each component xxxx xxxx xxxx custom Build interfaces on scripting foundation Build tools from component parts custom www.nanohub.org In-VIGO

9. nanoHUB.org online simulations and more Network for Computational Nanotechnology Output Files Too l Input Deck Wrap Existing Tools Input Deck Wrapper Output Files Rappture I/O Description

10. nanoHUB.org online simulations and more Network for Computational Nanotechnology MolcToy An educational tool for Molecular transport Simulations The new interactive MolcToy: Visual input

11. nanoHUB.org online simulations and more Network for Computational Nanotechnology Cluster TeraGrid nanoHUB: Powered by In-VIGO User Remote access to simulators and compute power Job Manager Job Manager internet nanohub.org Any OS Linux 2.2.26 tool Remote desktop (VNC) This past year: >1,000 Users >65,000 Simulation jobs >612 Days total simulation time (most simulations on 1 CPU)

12. nanoHUB.org online simulations and more Network for Computational Nanotechnology The In-VIGO approach Machines ApplicationsData Networks Virtual computing grids Virtual information grids Services Virtual machines Virtual applications Virtual data Virtual networks Virtual interfaces SOAP WSDL UDDI OGSA HTTP XML Globus//Condor.netJINI VMware IBMz800 C# SQL Java NFS TCP/IP UDP NFS UIML XUL Nanohub Netcare BMI Other portal Add virtual instruments

13. nanoHUB.org online simulations and more Network for Computational Nanotechnology Problems with using physical machines +CH3D +ArcView Compute Server Grid Requirements: 1.Ch3D: Linux 2.ArcView: Windows Ocean

14. nanoHUB.org online simulations and more Network for Computational Nanotechnology Our approach: Define once, instantiate on- demand Compute Server +CH3D VM +ArcView VM Grid Middleware +CH3D +ArcView +CH3D Ocean +ArcView +CH3D +ArcView Available at http://www.acis.ufl.edu/invigo

15. nanoHUB.org online simulations and more Network for Computational Nanotechnology How much overhead using VMs? Depends on application behavior CPU CPU + I/O + net

16. nanoHUB.org online simulations and more Network for Computational Nanotechnology The In-VIGO virtual workspace Mounts user files from File Server Exports a VNC display File Manager to upload/download files Customizable according to user preferences Challenge: Defining such application environments and their fast provisioning

17. nanoHUB.org online simulations and more Network for Computational Nanotechnology Virtual Workspace Creation In-VIGO Users In-VIGO Portal invigo/zuse NFS (acissoft) MySQL DBMS hopper/cray Tomcat UIM VW RM IS VMware host babbage StartVM shadowacc vwsconfig.d SSH Create local account Start VNC Start File Manager ConfigVW vwsconfig.d StartProxy fileacc SSH Condor classad VDFS Proxy VDFS z/VM File Server zvfs1

18. nanoHUB.org online simulations and more Network for Computational Nanotechnology Summary nanoHUB is a cyberenvironement, science gateway, portal…for the computational nanotechnology community The nanoHUB middleware is build on 10 years of experience that started with the PUNCH middleware and now In-VIGO The nanoHUB is getting ready to use TeraGrid resources using a Condor-G resource handler, same could be done with OSG resources…a nanoHUB VO ? Acknowledgements: The In-VIGO middleware is being developed at the University of Florida ACIS Lab of Jose Fortes and Renato Figueiredo. nanoHUB integration and deployment is a partnership between Purdue University, University of Wisconsin (Alain Roy) and the University of Florida under NSF grant SCI-0438246. Questions: sebgoa@purdue.edu