1. TeraGrid Area Director for Science Gateways
Science Gateways and their tremendous potential for science and engineering
Nancy Wilkins-Diehr
TeraGrid Area Director for Science Gateways

2. Outline History of internet NSF involvement Gateways Impact on science
Changes in web development
Impact on public perception of science
NSF involvement
CDI
PACI, ITR, build up to gateways
Gateways
Just beginning to imagine the promise of gateways
Gateways and TeraGrid
TG overview (disciplines, usage, users)
Current gateway development
Gateway successes
Nancy Wilkins-Diehr

3. Many similarities between Banff and Gateways
Thank You for the Invitation to Speak To such a distinguished audience in such a beautiful location
Many similarities between Banff and Gateways
Both are about connections
National park created due to sea to sea railway connection
Trail guides lead the way
“Peyto assumes a wild and picturesque, though somewhat tattered attire”
Describes Banff trail guides and gateway developers!
Nancy Wilkins-Diehr

4. Only 15 years since the release of Mosaic!
Phenomenal Impact of the Internet on Worldwide Communication and Information Retrieval
Only 15 years since the release of Mosaic!
Implications on the conduct of science are still evolving
1980’s, Early gateways, National Center for Biotechnology Information BLAST server, search results sent by , still a working portal today
1989, First ftp archive (archie) created at McGill
1992 Mosaic web browser developed
1995 “International Protein Data Bank Enhanced by Computer Browser”
2004 TeraGrid project director Rick Stevens recognized growth in scientific portal development and proposed the Science Gateway Program
Simultaneous explosion of digital information
Analysis needs in a variety of scientific areas
Sensors, telescopes, satellites, digital images and video
#1 machine on Top500 today is 300x more powerful than all combined entries on the first list in 1993
Nancy Wilkins-Diehr

5. 1998 Workshop Highlights Early Impact of Internet on Science
Shared access to geographically disperse resources
Assembling the best minds to tackle the toughest problems regardless of location
Tackling the same problems differently, but also tackling different problems
Not only the scope, but the process of scientific investigation is changed
“As the chemical applications and capabilities provided by collaboratories become more familiar, researchers will move significantly beyond current practice to exciting new paradigms for scientific work”
Requirements for future success include:
- Development of interdisciplinary partnerships of chemists and computer scientists
- Flexible and extensible frameworks for collaboratories
- Means to deploy, support, and evaluate collaboratories in the field
Nancy Wilkins-Diehr

6. Finholt: Internet challenges status quo in chemistry research
Since the birth of modern chemistry in the early 19th century there has been tremendous growth in the knowledge and the practical application of chemical principles.
However, in many important ways, the practice of chemistry research and teaching has remained unchanged.
The advent of the Internet as a worldwide mechanism for conducting scientific communication challenges this status quo.
Specifically, innovations like collaboratories, or network-based virtual laboratories, remove constraints of distance and time on scientific collaboration.
Collaboratories increase access to scarce instruments, accelerate the flow of information, and place new demands on senior scientists to mentor students.
Nancy Wilkins-Diehr

7. Bair: Internet revolutionizes not only scope, but process of scientific investigation
High-speed computation provides the means to examine and simulate systems at unprecedented levels of detail and accuracy
Large-scale databases enable analysis of the prodigious volumes of data
Coupling technologies with communications revolutionizes not only the scope but also the process of scientific investigation
Distributed computing and communications technologies enable researchers to access data, instruments, and expertise independent of their location
Abilities of geographically distributed research teams include organization, close-knit interaction, and rapid response, needed to address increasingly challenging research problems.
Reduction in travel and equipment costs, increased access to large facilities also a plus
Nancy Wilkins-Diehr

8. Potential and Criteria for Success Even More Pronounced Today
As the chemical applications and capabilities provided by collaboratories become more familiar, researchers will move significantly beyond current practice to exciting new paradigms for scientific work
Requirements for future success include:
Development of interdisciplinary partnerships of chemists and computer scientists
Flexible and extensible frameworks for collaboratories
Means to deploy, support, and evaluate collaboratories in the field
Ray Bair, Argonne National Lab
Nancy Wilkins-Diehr

9. Rapid Advances in Web Usability
First generation
Static Web pages
Second generation
Dynamic, database interfaces, cgi
Lacked the ease of use of desktop applications
Third generation
True networked and internetworked applications that enable dynamic two-way, even multi-way, communication and collaboration on the Web.
Remarkable new uses of the Web in the organizational workplace and on the Internet
Source: Screen Porch White Paper, The University of Western Ontario (1996)
Nancy Wilkins-Diehr

10. What’s Next. “Prediction is hard. Especially about the future
What’s Next? “Prediction is hard. Especially about the future.” Yogi Berra
Scientists of tomorrow are familiar with media we don’t even know about
Not using full power of the internet by any means today
Data and knowledge are handled differently
Linking publications and data referenced in those publications
Annotation, data provenance
Inability to create discourse around a piece of data
Ability to keep up with knowledge generation
16,000 papers a week into PubMed
50,000 papers a week in biology
Right now have choice between reading abstract or paper, might add 10 minute author clip
How can science motivate in the way YouTube can?
Streaming video to view simulations, using visual and sound media
Ipods everywhere, but not exploited for science
Web 2.0
Science was earlier internet adopter, now overtaken by business
Now a big difference between commercial and scientific sites
Noticeable efforts to keep users on commercial sites
Source: 5/14/07 interview with Dr. Philip Bourne, Protein Data Bank
Nancy Wilkins-Diehr

11. Summary of Findings at a Glance John B. Horrigan, Associate Director
The Internet as a Resource for News and Information about Science:
Summary of Findings at a Glance
40 million Americans rely on the internet as their primary source for news and information about science.
For home broadband users, the internet and television are equally popular as sources for science news – and the internet leads the way for young broadband users.
The internet is the source to which people would turn first if they need information on a specific scientific topic.
The internet is a research tool for 87% of online users. That translates to 128 million adults.
Consumers of online science information are fact-checkers of scientific claims. Sometimes they use the internet for this, other times they use offline sources.
Convenience plays a large role in drawing people to the internet for science information.
Happenstance also plays a role in users’ experience with online science resources. Two-thirds of internet users say they have come upon news and information about science when they went online for another reason.
Those who seek out science news or information on the internet are more likely than others to believe that scientific pursuits have a positive impact on society.
Internet users who have sought science information online are more likely to report that they have higher levels of understanding of science.
Between 40% and 50% of internet users say they get information about a specific topic using the internet or through .
Search engines are far and away the most popular source for beginning science research among users who say they would turn first to the internet to get more information about a specific topic.
Half of all internet users have been to a website which specializes in scientific content.
Fully 59% of Americans have been to a science museum in the past year.
Science websites and science museums may serve effectively as portals to one another.
The convenience of getting scientific material on the web opens doors to better attitudes and understanding of science.
November 20, 2006
John B. Horrigan, Associate Director
87% of internet users use it for research
Half of all internet users have been to a website that specializes in scientific content
Those who seek out science information on the internet are more likely to believe that scientific pursuits have a positive impact on society (EOT components of gateways are important)

12. NSF (my sponsor) has long recognized the importance of science and technology interactions
Interdisciplinary programs did much to facilitate application-technology integration and develop standard tools
1997 PACI Program
Marriage of technologists and application scientists
A few groups served as path finders and benefited
tremendously
NPACI neuroscience thrust in 1997 leads to Telescience
portal and BIRN in 2001
Information Technology Research (ITR)
NSF Middleware Initiative (NMI)
Plug and play tools so more groups can benefit
Nancy Wilkins-Diehr

13. NSF Continues Its Leadership Today What Will Lead to Transformative Science?
“Virtual environments have the potential to enhance collaboration, education, and experimentation in ways that we are just beginning to explore.”
“In every discipline, we need new techniques that can help scientists and engineers uncover fresh knowledge from vast amounts of data generated by sensors, telescopes, satellites, or even the media and the Internet.”
Gateways are a terrific example of interfaces that can support transformative science
Nancy Wilkins-Diehr

14. Flagship US$52M CDI Program Launched in 2008
Cyber-enabled Discovery and Innovation (CDI) is
“NSF’s bold five-year initiative to create revolutionary science and engineering research outcomes made possible by innovations and advances in computational thinking.”
Program announced October 1
Bold multidisciplinary activities that, through computational thinking, promise radical, paradigm-changing research findings
Far-reaching, high-risk science and engineering research and education agendas that capitalize on innovations in, and/or innovative use of, computational thinking
Partnerships to involve investigators from academe, industry and may include international entities
Growth to US$250M recommended by 2012
Funded across NSF directorates
Birds-of-a-feather session at SC07 in Reno, NV
The power of new information and communications allows us to investigate phenomena of increasing complexity, scale and scope. But researchers are finding it increasingly difficult to cope with the flood of data from improved observational tools, to assimilate different data formats and ontologies--atomic to the cosmic--and to find ways to store and archive petabyte-sized databases.
In 2008, NSF will invest $52 million in a new initiative we call Cyber-enabled Discovery and Innovation, or CDI. CDI will explore a new generation of computationally-based discovery concepts and tools at the intersection of the computational world and the physical and biological worlds.
In every discipline, we need new techniques that can help scientists and engineers uncover fresh knowledge from vast amounts of data generated by sensors, telescopes, satellites, or even the media and the Internet. Understanding complex interactions in systems ranging from living cells to binary star systems, or from computer networks to societies, also present challenges.
We need improved simulation and other dynamic modeling techniques to support experiments with complex systems--from earthquakes to brains--that are not feasible to perform in the physical world.
Finally, virtual environments have the potential to enhance collaboration, education, and experimentation in ways that we are just beginning to explore. CDI educational research efforts will center on a combination of virtual environments and advanced cyberinfrastructure. CDI will tackle all of these challenging research problems.
Nancy Wilkins-Diehr

15. Don’t use Knowledge extraction Complex interactions
Data mining, visualization, petascale computational power, etc. to assist scientists and engineers extract most important information from the almost infinite amounts of data from sensors, telescopes, satellites, the media, the Internet, surveys, etc.
Complex interactions
Scaling from the quantum- to the nano- to the macro-scales, large number of interacting elements, non-linearity of interactions
Computational experimentation
Simulation allows experimentation with complex systems like tornado development and brain surgery unavailable in the real world
Virtual environments
Collaboration among diverse populations spread across geographic distances and time zones
Educating researchers and students
Integration of computational discovery techniques into the basic education of all scientists and engineers stated as an explicit goal to realize the full potential of this program
Nancy Wilkins-Diehr

16. Three Thematic Areas Offer Diversity
From Data to Knowledge
Enhancing human cognition and generating new knowledge from a wealth of heterogeneous digital data
Data mining, visualization, petascale computational power, etc. to assist scientists and engineers extract most important information from the almost infinite amounts of data from sensors, telescopes, satellites, the media, the Internet, surveys, etc.
Understanding Complexity in Natural, Built, and Social Systems
Deriving fundamental insights on systems comprising multiple interacting elements
Simulate and predict complex stochastic or chaotic systems
Explore and model nature’s interactions, connections, complex relations, and interdependencies, scaling from sub-particles to galactic, from subcellular to biosphere, and from the individual to the societal
Building Virtual Organizations
Facilitate creative, cyber-enabled boundary-crossing collaborations, including those with industry and international dimensions
Advance the frontiers of science and engineering and broaden participation in science, technology, engineering and math fields
Nancy Wilkins-Diehr

17. Exciting Canadian Activities
September 13, 2007 announcement of $30M CANARIE program
Network-Enabled Platforms (NEP)
Collaborative projects that accelerate the development of, and participation in, national and international cyberinfrastructure and e-Research platforms. Participants in the Program can be from both the public and private sectors.
Infrastructure Extension Program (IEP)
Extensions to Canada's research and education network that will enhance and accelerate research, enable national and international collaboration, improve access to knowledge, and contribute to the development of cyberinfrastructure and e-research in Canada.
Nancy Wilkins-Diehr

18. Science Gateways are a Natural Extension of Internet Developments
3 common types of gateway
Web portal with users in front and services in back
Client server model where application programs running on users' machines (i.e. workstations and desktops) and accesses services
Bridges across multiple grids, allowing communities to utilize both community developed grids and shared grids
Continued rapid changes ahead, must be adaptable, gateways can provide some nimbleness
Scientific gateways can have varying goals and implementations. Some expose specific sets of community codes so that anonymous scientists can run them. Others may serve as a community portal that brings a broad range of new services and applications to the community. Some may provide access to data collections or the ability to create data products by analyzing data in a collection. Some provide remote visualization. A common trait of all gateways is their interaction with the TeraGrid through the various service interfaces that TeraGrid provides.
Nancy Wilkins-Diehr

19. Gateway Idea Resonates with Scientists
Capabilities provided by the Web are easy to envision because we use them in every day life
Researchers can imagine scientific capabilities provided through a familiar interface
Groups resonate with the fact that gateways are designed by communities and provide interfaces understood by those communities
But also provide access to greater capabilities on the back end without the user needing to understand the details of those capabilities
Scientists know they can undertake more complex analyses and that’s all they want to focus on
But this seamless access doesn’t come for free. It all hinges on very capable developers
Nancy Wilkins-Diehr

20. Trust and Reliability are Fundamental to Success
Fundamental in business applications
Fundamental for science too
The public gains confidence in internet sites that provide accurate information reliably
Pub Med
National Cancer Institute
Google
Paypal
For scientists it takes far longer to build this confidence
Scientists will not rely on gateway tools to conduct their analysis and store their research results unless they have ultimate confidence in the interfaces
Proven track record
Run by reputable organization
Have been in existence “a long time”
Provide accurate results
Work repeatedly
Confidence in PDB developed over 30 years, started with community mandate that proteins must be deposited before publications would be accepted
Nancy Wilkins-Diehr

21. How can we build interfaces that scientists will trust?
Expertise
Simple web pages are easy to design
Complex capabilities, particularly those involving grid access, take knowledgeable developers to create a production product
LEAD, nanoHUB show what investment can do
Sustained funding
Most science groups have money for research, not portal building or ongoing support for portals
Knowledge transfer
Must take advantage of industry advancements
Investments must result in building blocks that other applications can use
Many gateways have similar issues
Data access
Analysis capabilities
User work environments
Workflow capabilities
Nancy Wilkins-Diehr

22. Tremendous Opportunities Using the Largest Shared Resources - Challenges too!
What’s different when the resource doesn’t belong just to me?
Resource discovery
Accounting
Security
Proposal-based requests for resources (peer-reviewed access)
Code scaling and performance numbers
Justification of resources
Gateway citations
Tremendous benefits at the high end, but even more work for the developers
Potential impact on science is huge
Small number of developers can impact thousands of scientists
But need a way to train and fund those developers and provide them with appropriate tools
Nancy Wilkins-Diehr

23. What is the TeraGrid? A unique combination of fundamental CI components
Dedicated high-speed, cross—country network
Staff & Advanced Support
20 Petabytes Storage
2 PetaFLOPS
Computation
Visualization

24. 300+ Teraflops Computation Dedicated cross-country network
What is the TeraGrid?
NSF-funded facility to offer high end compute, data and visualization resources to the nation’s academic researchers
300+ Teraflops Computation
Visualization
20+ Petabytes Storage
Dedicated cross-country network
Nancy Wilkins-Diehr

25. Opportunities and Challenges as a Virtual Organization
Full vision of cyberinfrastructure
Data, compute, visualization, workflows
But need to do a better job of representing the capabilities to researchers
Creating prototypes for others to follow
Never underestimate the value in keeping things SIMPLE
Work with top notch people regardless of location
Better for end users
Single request process for all types of resources
Single place for documentation
But must work harder
To sustain momentum in projects
Set a few high-level goals
Clear management structure
Individual responsibility
Project accountability
To provide clarity for users
Nancy Wilkins-Diehr

26. TeraGrid Resources Available for all Domain Scientists At no cost to them!
Integrated, persistent, pioneering resources
Significantly improve the ability and capacity to gain new insights into the most challenging research questions and societal problems
Peer-reviewed, proposal-based access
Targeted support available as well
Dedicated staff investment to really make a difference on complex problems
Transformational science
Must have PI commitment
Make lessons learned available for all
Nancy Wilkins-Diehr

27. TeraGrid Usage 200 100 ~50% Annual Growth Compute Cycles Delivered
June 2006
Specific Allocations
Roaming Allocations
Compute
Cycles
Delivered
Normalized Units (millions)
~50% Annual Growth
200
100
TeraGrid users are awarded “allocations” of time based on peer review that takes place on a quarterly basis. New users can apply for
development allocations, allowing them to begin computing within 2-3 weeks of initial request.
This slide shows overall TeraGrid usage from Jan 2004 through June 2007, including the addition of NCSA and SDSC resources in
April ROAMING usage refers to allocates that allow the user to use the allocation on any TeraGrid resource, where other usage
shown is from allocations on specific resources.
TeraGrid currently delivers an average of 420,000 cpu-hours per day -> ~21,000 DC every hour
Source: Dave Hart
Nancy Wilkins-Diehr
Charlie Catlett

28. TeraGrid User Community
June 2006
Gateways
Growth Target
Source: Dave Hart
Nancy Wilkins-Diehr
Charlie Catlett

29. Easy TeraGrid Gateway True and False Test Answers Provided
Any PI can request an allocation and use it to develop a gateway (T)
Gateway design is community-developed and that is the core strength of the program (T)
TeraGrid staff are alerted to gateway work when a proposal is reviewed or when a community account is requested (T)
Limited TeraGrid support can be provided for targeted assistance to integrate an existing gateway with TeraGrid (T)
TeraGrid selects all gateways (F)
TeraGrid designs all gateways (F)
TeraGrid limits the number of gateways (F)
All gateways need TeraGrid funding to exist (F)
Nancy Wilkins-Diehr

30. TeraGrid RATs (Requirements Analysis Teams)
Spring, Science Gateway Requirements Analysis Team (RAT)
Identification of common needs across the gateways
Goal is production use of TG resources in the gateway as well as development of process and policy within TG for scalable gateway program and services
Tremendous sharing of experiences amongst talented developers
Nancy Wilkins-Diehr

31. 2006 – Implementing Common Gateway Requirements
Web Services
GT4 deployment, identification of remaining capabilities
Information services, WebMDS
Auditing
Need to retrieve job usage info on production resources
GRAM audit deployed in test mode in September, inclusion in CTSSv4
Community Accounts
Policy finalized, security approaches being tested by RPs
Attribute-based authentication testing
Allocations
Changes in allocation procedures, the mechanisms used to evaluate science impact, and models for identity management, authentication and authorization that are more tuned to virtual organizations.
Scheduling
Metascheduling RAT
On-demand via SPRUCE framework
Outreach
Talks, Schools/workshops (NVO, GISolve), major project demonstrations (LEAD)
SURA, HASTAC, GEON, CI-Channel, SC, Grace Hopper, MSI-CI2, Lariat, Science Workflows and On Demand Computing for Geosciences Workshop
Primer
Living document in wiki, provides up-to-date overview and instructions for new gateway developers (“how to make your portal a TeraGrid science gateway”)
Nancy Wilkins-Diehr

32. Current Activities – Moving Forward!
Extend development of general gateway services
React to and anticipate community needs
Streamlined TeraGrid integration means more interest and more science
Building Blocks for Science Gateways (
Continue targeted work with selected projects
SidGrid, CReSIS
Stay ahead of technology changes
Well, at least not get too far behind…
Build on burgeoning interest in gateways for education
Navajo Technical College
TeraGrid EOT supplemental funding
Nancy Wilkins-Diehr

33. Planning for the Future of TeraGrid
Activity lead by U Michigan School of Information
Gateway (June) and user (August) workshops held
Report due February, 2008
Recommendations from gateway workshop include:
Support interaction and cross-fertilization among Science Gateway development communities
Sharing code and successful solutions
Financial and professional support for developing gateways
Develop gateway framework templates built upon toolkits which may already exist
Training, education, workshops, generalized & standardized basic services, documentation
End-to-end support for Virtual Organizations
Operating more effectively as a community in order to better support the education and development needs of gateway developers.
Nancy Wilkins-Diehr

34. Selected Gateway Highlights
nanoHUB
Linked Environments for Atmospheric Discovery (LEAD)
GridChem
Biomedical Informatics Research Network (BIRN)
Center for Remote Sensing of Polar Icesheets (CReSIS)
Nancy Wilkins-Diehr

35. Highlights: NanoHub Explosive User Growth
In past 12 months
26,000 users
50% of usage from U.S.
10 courses viewed by over 6,000 users
165 podcasts downloaded by over 4,000 users
1400 online meetings
Short clip from Gerhard Klimeck
Nancy Wilkins-Diehr

36. Highlights: LEAD Inspires Students Advanced capabilities regardless of location
A student gets excited about what he was able to do with LEAD
“Dr. Sikora:Attached is a display of 2-m T and wind depicting the WRF's interpretation of the coastal front on 14 February It's interesting that I found an example using IDV that parallels our discussion of mesoscale boundaries in class. It illustrates very nicely the transition to a coastal low and the strong baroclinic zone with a location very similar to Markowski's depiction. I created this image in IDV after running a 5-km WRF run (initialized with NAM output) via the LEAD Portal. This simple 1-level plot is just a precursor of the many capabilities IDV will eventually offer to visualize high-res WRF output. Enjoy!
Eric” ( , March 2007)
Nancy Wilkins-Diehr

37. Source: Sudhakar Pamidighantam, NCSA
Highlights: GridChem’s Client-Server Approach Provides Power and a Rich Feature Set
200 users, 500,000 CPU hours delivered
National Center for Supercomputing Applications
Source: Sudhakar Pamidighantam, NCSA

38. Source: Anthony Kolasny, Johns Hopkins
Biomedical Informatics Research Network (BIRN)‏
BIRN is a National Center for Research Resources (NCRR) initiative aimed at creating a testbed to address biomedical researchers
Source: Anthony Kolasny, Johns Hopkins

39. Source: Anthony Kolasny, Johns Hopkins
Shape Analysis - A Morphometry BIRN Project 4
JHU CIS-KKI
Shape Analysis
of Segmented Structures 3
MGH
Segmentation 5
BWH
Visualization
TeraGrid
Supercomputing
Data Donor
Sites
Storage
Goal: comparison and quantification of structures’ shape and volumetric differences across patient populations 1
De-identification
And upload 2
Source: Anthony Kolasny, Johns Hopkins

40. BIRN uses SSHFS to mount TeraGrid filesystems locally
August 2005
CIS has 87TB of local storage.
/cis/net lists network drives.
220TB through
CIS portal using
autofs, samba,
smbwebclient.
Nancy Wilkins-Diehr
Source: Anthony Kolasny, Johns Hopkins University
Charlie Catlett

41. CReSIS (Center for Remote Sensing of Ice Sheets)
Awarded CI-TEAM funding to build a Polar Gateway
International Polar Year
Led by Geoffrey Fox, IU and Linda Hayden, Elizabeth City State
CReSISGrid
Build a TeraGrid Science Gateway
Provide broad-based educational and training activity in Cyberinfrastructure for remote sensing and ice sheet dynamics
Lessons learned in remote data gathering can be applied to fields
Nancy Wilkins-Diehr

42. When is a gateway appropriate?
Researchers using defined sets of tools in different ways
Same executables, different input
GridChem, CHARMM
Creating multi-scale workflows
Datasets
Common data formats
National Virtual Observatory
Earth System Grid
Some groups have invested significant efforts here
caBIG, extensive discussions to develop common terminology and formats
BIRN, extensive data sharing agreements
Difficult to access data/advanced workflows
Sensor/radar input
LEAD, GEON
Nancy Wilkins-Diehr

43. Tremendous Potential for Gateways
In only 15 years, the Web has fundamentally changed human communication
Science Gateways can leverage this amazingly powerful tool to:
Transform the way scientists collaborate
Streamline conduct of science
Influence the public’s perception of science
Like e-commerce, Science Gateways need to build trust in the infrastructure, tools, and methods that they use
Unlike the public or commercial arena, scientists will be vested in  these gateways
Science Gateways will need to build trust in the organization behind them.  Gateways need to have continuity
High end resources can have a profound impact
The future is very exciting!
Nancy Wilkins-Diehr

44. Thank you for your attention
Enjoy the Summit!
Thank you for your attention
Please contact me for further information
Nancy Wilkins-Diehr