# Presentation: 238485

## Enhancing Virtual OrganizationsAbhi DeshmukhOffice of Cyberinfrastructure & Engineering Directorate

## Virtual Organizations (VO)

**Virtual organizations offer a community of practice the opportunity to work together - sharing expertise, tools, information and facilities.**

- Computation

- Data, information management

- Sensing, observation, activation in the world

- Mechanisms for flexible secure, coordinated resource/services sharing among dynamic collections of individuals, institutions, and resources (the Grid or service layer problem)

- Interfaces for interaction, workflow, visualization and collaboration for individuals & distributed teams

- People*

- People*

- People*

- Alternate Names for VOs:
- • Co-laboratory
- • Collaboratory
- • Grid (community)
- • Network
- • Portal
- • Gateway
- • Hub
- • Virtual Research Environment
- • Other?

- * People engaged in discovery and learning as individuals and in teams

**Notes:**
Facilitate scientific workflows
• Collaborate on experiments
 Share information & knowledge
 Remotely operate instruments
 Access wide range of
  computing resources
 Archive, e-publish, access,
  mine, analyze and visualize 
  data
 Develop new computational 
  models 
 Deliver unique learning and 
  workforce development  
  activities

## Enhanced Interactions Facilitated by VOs

**Enhanced Interactions Facilitated by VOs**

## Virtual Organizations:         NSF Goals

**To catalyze the development, implementation and evolution of *****functionally-complete***** national cyberinfrastructure ...**
**To promote and support the establishment of world-class VOs that are secure, efficient, reliable, accessible, usable, pervasive, persistent and interoperable ...**
**To support the development of common cyberinfrastructure resources, services, and tools ...**

- NSF’S CYBERINFRASTRUCTURE VISION FOR 21ST CENTURY DISCOVERY, www.nsf.gov/od/oci/ci-v7.pdf

## TeraGrid Science GatewaysCommunity Interface to Grids

** ****Type 1** — A gateway that is packaged as a web portal with users in front and TeraGrid services in back.
** ****Type 2** — Grid-bridging Gateways: often communities run their own Grids devoted to their areas of science. In these cases the Science gateway is a mechanism to extend the reach of the community Grid so it may use the resources of the TeraGrid.
** ****Type 3** — A gateway that involves application programs running on users' machines (i.e. workstations and desktops) and accesses services in TeraGrid (and elsewhere).

**Notes:**
The objectives of the TeraGrid Science Gateways initiative include working with many gateway projects and peer grid projects to define interaction
protocols, mechanisms and policies such that gateways can be developed to operate with TeraGrid as well as other grid infrastructures and facilities.  

This collaborative approach involves international workshops and TeraGrid leadership in initiatives such as the “Grid Interoperation Now” (GIN)
group, consisting of some 20 grid facilities from around the world pursuing interoperation in several specific
areas during 2006.  GIN uses the Global Grid Forum as an administrative home for the activities, see forge.ggf.org.

## TeraGrid Science Gateway Partners

- Open Science Grid (OSG)
- Special PRiority and Urgent Computing Environment (SPRUCE, UChicago)
- National Virtual Observatory (NVO, Caltech)
- Linked Environments for Atmospheric Discovery (LEAD, Indiana)
- Computational Chemistry Grid (GridChem, NCSA)
- Computational Science and Engineering Online (CSE-Online, Utah)
- GEON(GEOsciences Network) (GEON, SDSC)
- Network for Earthquake Engineering Simulation (NEES, SDSC)
- SCEC Earthworks Project (USC)
- Astrophysical Data Repository (Cornell)
- CCR ACDC Portal (Buffalo)

- • Network for Computational   Nanotechnology and nanoHUB (Purdue)
- • GIScience Gateway (GISolve, Iowa)
- • Biology and Biomedicine Science Gateway (UNC RENCI)
- • Open Life Sciences Gateway (OLSG, UChicago)
- • The Telescience Project (UCSD)
- • Grid Analysis Environment (GAE, Caltech)
- • Neutron Science Instrument Gateway (ORNL)
- • TeraGrid Visualization Gateway (ANL)
- • BIRN (UCSD)
- • Gridblast Bioinformatics Gateway (NCSA)
- • Earth Systems Grid (NCAR)
- • SID Grid (UChicago)

- http://www.teragrid.org/programs/sci_gateways/

**Notes:**
Science Gateway partners are projects who have agreed to work with TeraGrid to help define processes and mechanisms by which TeraGrid services and
resources can be used in the “back end” of their portals, grids, or desktop applications.

Each project listed here is unique in terms of its maturity or readiness, or use of TeraGrid.  Many are in the early developmental stages, while some are fully
operational.

The TeraGrid Science Gateways program is coordinated by the Grid Infrastructure Group under leadership from Nancy Wilkins-Diehr at the San
Diego Supercomputer Center.  (email wilkinsn@sdsc.edu)

## nanoHUB infrastructure

- Collaboration

**nanoHUB community**

- Research

- Education

- Enabling CI

- Single ZIP Package

- Web presence + Rappture + middleware

## Content Generation

- Simulations
- Nanoelectronics
- Semiconductors
- Nano-Electro-Mech Systems
- Materials
- Chemistry
- Educational Tools
- Podcasts
- Learning Modules
- Nanotechnology 101
- Nanotechnology 501
- Nanocurriculum
- Collaboration
- Research Seminars
- Workshops
- Publications
- Software Projects

- CNTbands
- Electronic band structure for carbon nanotubes
- FETToy
- Simulate nanoscale double gate MOSFETs
- Huckel-IV
- Conductance for a molecule between metallic contacts
- MolCToy
- Conduction between individual molecules and two contacts
- MSL Simulator
- Compares material properties of carbon nanotubes, nanowires, etc
- Quantum Dot Lab
- 3-D confined states in simple quantum dot geometries
- NanoWire
- Electronic properties of silicon nanowire transistors

## NCN Science Impact through HPCNEMO 3-D

- DesignedOptical
- Transitions
- Sensors

- Quantum Dot
- Arrays
- Computing

**Problem:**
- The design space and computation is huge.=> need a parallel design tool => NEMO 3-D

**NCN Science Impact through HPC****NEMO 3-D**

**Visualization:**
- How to visualize 21 million atoms on a zincblende lattice?
- Zincblende is not a space-filling mesh!!!
- => VolQD
- Baseline for our viz-server!

## Self-Paced Interactive LearningnanoHUB Learning Modules

- 9 Learning Modules
- 1315 users

## Content Generation

- What’s new in the past 12 months?
- 247 resources
- 21 new simulators
- A bottom-up community effort
- >250 contributors
- >40% outside the NCN

- Simulations
- Nanoelectronics
- Semiconductors
- Nano-Electro-Mech Systems
- Materials
- Chemistry
- Educational Tools
- Podcasts
- Learning Modules
- Nanotechnology 101
- Nanotechnology 501
- Nanocurriculum
- Collaboration
- Research Seminars
- Workshops
- Publications
- Software Projects

## Annual nanoHUB Usage is Exploding

**Annual nanoHUB Usage is Exploding**

- Simulation users with at least one simulation
- > 3,500 users
- > 94,000 simulations (Sept. 2006)
- Interactive simulations introducedin April 2005  => 3x increase

- Total users = Simulation users +
- an IP with >15 minute session time
- > 16,200 users
- > 3.6 hrs avg session time / user
- Interactive presentations introducedin August 2003  => 16x increase

## Some Open Questions

**Identifying communities ready for VO**
- Scoping a *community*
- Attributes that measure readiness and impact
- Seeding communities
**Approach to building VOs**
- Specific needs of each community
- Investment level and duration required
- Incentives for participation
- Social and cognitive dimensions
**Sustainability of VOs**
- Evolution, enhancement and continuous improvement
- Reuse, extensibility and transfer to other VOs
- Long term sustainability – beyond project funding horizon

## Enhancing Virtual OrganizationsFuture Steps

**Formation of Virtual Organizations Coordinating Group**
**Lessons Learned Workshop     ****(Spring 2007)**
- Current VO developers and users
- Involving broader community
**Planning for Future Initiatives   ****(FY’08 and beyond)**
- Science and engineering community needs
- Common needs and opportunities identification
- Equitable provision of and access to physical, digital and human resources for broad participation
- Existing projects and programs inform future investments
- Reliability, robustness and persistence of VOs
- Partnering with relevant stakeholders
- Evaluation and assessment