Sebastien Goasguen, Middleware, Purdue

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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
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Introduction
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NCN and its Community

• 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

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NCN more than computation
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http//www.nanohub.org
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NanoelectronicsReinventing Transport Theory
from the bottom up

• Molecules on Silicon

Datta / Hersam
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Two development thrusts

• Video Seminars
• Course Modules
• Articles

Supported by NMI integration and deployment
effort In-VIGO and Condor-G
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Use of scripting for rapid applications
development

• Scripting languages as a tool development
  philosophy

Build interfaces on scripting foundation
Build tools from component parts
Components coded in C, C, Fortran
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Wrap Existing Tools
Tool
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MolcToyAn educational tool for Molecular
transport Simulations

• The new interactive MolcToy
• Visual input

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nanoHUB Powered by In-VIGO
Remote access to simulators and compute power
User
Remote desktop (VNC)
This past year gt1,000 Users gt65,000 Simulation
jobs gt612 Days total simulation time (most
simulations on 1 CPU)
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The In-VIGO approach
Add virtual instruments
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Problems with using physical machines
Compute Server
Compute Server
Compute Server
Grid

• Requirements
• Ch3D Linux
• ArcView Windows

Compute Server
Compute Server
Compute Server
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Our approach Define once, instantiate on-demand
Compute Server
Compute Server
Compute Server
Grid
Middleware
Compute Server
Compute Server
Compute Server
Available at http//www.acis.ufl.edu/invigo
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How much overhead using VMs?
Depends on application behavior
CPU I/O net
CPU
CPU I/O
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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
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Virtual Workspace Creation
In-VIGO Users
StartVM
ConfigVW
shadowacc
UIM
VMware host
In-VIGO Portal
Tomcat
babbage
VW
invigo/zuse
vwsconfig.d
vwsconfig.d
RM
IS
StartProxy
z/VM
NFS (acissoft) MySQL DBMS
fileacc
Condor classad
File Server
hopper/cray
VDFS Proxy
zvfs1
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Summary

• nanoHUB is a cyberenvironement, science gateway,
  portalfor 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 resourcesa 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_at_purdue.edu