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nanoHUB.org online simulations and more The nanoHUB a portal to TeraGrid and OSG for 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 1st , 2005 Univ. of Florida, Univ.of Illinois, Morgan State, Northwestern, Purdue Stanford, UTEP, University of Wisconsin Network for Computational Nanotechnology nanoHUB.org Introduction online simulations and more Network for Computational Nanotechnology NCN and its Community nanoHUB.org online simulations and more Purdue University University of Florida University of Wisconsin Morgan State University Northwestern University Purdue University Stanford University University of Florida University of Illinois University of Texas at El Paso Partners nanoHUB.org SRC MARCO CCN Ball State NASA INaC NSF/TeraGrid NSF/NMI Nanoelectronics, NEMS, and nano-bio device community faculty, students, professionals Network for Computational Nanotechnology NCN: more than computation nanoHUB.org online simulations and more online simulation courses, tutorials nanoHUB.org collaboration learning modules seminars, themes Network for Computational Nanotechnology nanoHUB.org http://www.nanohub.org online simulations and more Network for Computational Nanotechnology Nanoelectronics: nanoHUB.org Reinventing Transport Theory from the bottom up online simulations and more Molecules on Silicon Carbon Nanotube Transistors STM Al Gate S styrene HfO2 D 10 nm SiO2 p++ Si Si Datta / Hersam January 2004 Dai / Lundstrom Javey / Guo July 2004 Network for Computational Nanotechnology nanoHUB.org Two development thrusts online simulations and more Educational content and collaborative research… Video Seminars Course Modules Articles …integrated with Web-based simulation Supported by NMI integration and deployment effort In-VIGO and Condor-G Network for Computational Nanotechnology Use of scripting for rapid applications development nanoHUB.org online simulations and more Scripting languages as a tool development philosophy www.nanohub.org In-VIGO custom Build interfaces on scripting foundation Build tools from component parts custom xxxx xxxx xxxx Add scripting language interface to each component xxxx xxxx xxxx Components coded in C, C++, Fortran Network for Computational Nanotechnology Wrap Existing Tools nanoHUB.org online simulations and more <XML> Rappture I/O Description Wrapper Too l Input Deck Input Deck Output Files Output Files Network for Computational Nanotechnology nanoHUB.org online simulations and more MolcToy An educational tool for Molecular transport Simulations The new interactive MolcToy: • Visual input Network for Computational Nanotechnology nanoHUB: Powered by In-VIGO nanoHUB.org online simulations and more Remote access to simulators and compute power nanohub.org tool internet Any OS Linux 2.2.26 User Remote desktop (VNC) This past year: >1,000 Users >65,000 Simulation jobs >612 Days total simulation time Job Manager (most simulations on 1 CPU) TeraGrid Cluster Network for Computational Nanotechnology nanoHUB.org The In-VIGO approach online simulations and more UIML Netcare Nanohub XML HTTP OGSA Services Globus//Condor VMware IBMz800 Virtual machines Java C# Machines Virtual interfaces BMI UDDI Virtual information grids Services .net XUL Services Virtual computing grids Virtual applications Virtual SQL data NFS Other portal SOAP WSDL Services JINI Virtual networks NFS Applications Data Add virtual instruments Networks TCP/IP UDP Network for Computational Nanotechnology nanoHUB.org Problems with using physical machines online simulations and more +CH3D +ArcView Compute Server Compute Server Ocean Requirements: 1. Ch3D: Linux 2. ArcView: Windows Compute Server Grid Compute Server Compute Server Compute Server Network for Computational Nanotechnology Our approach: Define once, instantiate ondemand nanoHUB.org online simulations and more VM VM +CH3D +ArcView +ArcView +CH3D Compute Server Compute Server Middleware +ArcView +CH3D Compute Server Grid +ArcView +CH3D Ocean +ArcView +CH3D +ArcView +CH3D Compute Server Compute Server Compute Server Available at http://www.acis.ufl.edu/invigo Network for Computational Nanotechnology How much overhead using VMs? nanoHUB.org online simulations and more Depends on application behavior CPU CPU + I/O CPU + I/O + net Network for Computational Nanotechnology nanoHUB.org online simulations and more 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 Network for Computational Nanotechnology Virtual Workspace Creation nanoHUB.org online simulations and more In-VIGO Users StartVM ConfigVW shadowacc SSH In-VIGO Portal Tomcat invigo/zuse UIM VW RM IS VMware host babbage vwsconfig.d Create local account Start VNC Start File Manager VDFS SSH StartProxy NFS (acissoft) MySQL DBMS hopper/cray Condor classad fileacc z/VM VDFS Proxy Network for Computational Nanotechnology File Server zvfs1 nanoHUB.org Summary online simulations and more 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: [email protected] Network for Computational Nanotechnology