TeraGrid Science Support
Nancy Wilkins-Diehr
San Diego Supercomputer Center
Area Director for Science Gateways
Talk Outline
• User Support
– User Engagements
– Advanced Support for TeraGrid Applications (ASTA)
• Science Gateways
– Initial projects
– Deployment strategies
– Preparation for expansion
• Education, Outreach and Training (EOT)
Questions answered in this presentation
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Has user engagement been effective?
How are user requirements investigated and defined?
How for uncertainty and change in user requirements managed?
How is usability evaluated, e.g., formatively and summatively?
How are applications prioritized for implementation?
What refinements or changes to 2.1-4 are envisaged?
Has outreach been effective?
How is the potential for the wider take up of applications assessed?
How are applications being adapted for use by wider user communities?
Has training been effective?
How is effectiveness being assessed?
What quality control measures are in place for training materials?
What refinements or changes to 4.1-2 are envisaged?
Science Gateways:
The TeraGrid report refers to a document, a Science Gateway primer, that reports on general strategy for portal deployment. The
reference given is http://wg.teragrig.org/Gateways but this site is private (a password is needed). Please forward a copy of this
document. We would like to be able to assess the maturity of the Science Gateways activities. Please provide appropriate
information during the presentations.
Are effective science portal building environments available to the user community?
If so, what is available? – I.e., what science portals that invoke simulations and/or manage massive data sets are in operation
across TeraGrid and used by discipline science communities?
If not, what is the progress toward this?
Has a Grid/Web Services environment been established?
To what extent is it used by the science community?
What cross connections / resource sharing have been made with other Grids?
How much effort and funds have been/will be invested in developing and testing inter-grid interoperability?
TeraGrid User Services
Sergiu Sanielevici
Pittsburgh Supercomputing Center
Area Director for User Services
Components of User Support
• 24/7 Help desk integrating all sites
• Training and tutorials
• Extensive documentation
• TeraGrid User Portal
• User contact team
• Intensive support
– ASTA
– Science Gateways
• User Survey
TeraGrid User Portal Vision
• Integrate important user
capabilities in one place:
– Information services:
•Documentation, training, real
time consulting
•Notification (news, MOTDs,
next downtimes, etc.)
•Resources info, calendars,
cross-site run scheduling
•Network info
– Account services
•Allocation requests
•Allocation management &
usage reporting
•Accounts management
(including setting up grid
credentials)
– Interactive services
•Job launching
•File transfers
•Linear workflow
•Data mining
– Listing of and access to data
collections
– Remote vis (interactive), and
eventually collaborative
• With personalizability and
customizability, it can be a
foundation for application portals
and (some) science gateways
Proactive Approach to Discovering and
Meeting User Requirements
• User Contact team for each allocated LRAC/MRAC
project
• Results in ability to understand, track and
anticipate evolving needs of the users
• Codes specifically written or requested by allocated
users receive highest installation priority
–Optimization, Scaling, I/O, ETF Network Utilization, Workflow mapping
–Overcoming application-level obstacles to portability and interoperation
–Resolving third-party package issues
• Intensive support for selected projects: ASTA
Program
Plans for 2006
• Improve reach and quality of personalized,
proactive user support system
• Improve tracking and logging of staff-user
interactions
• Improve User Survey content, administration, and
follow-up
• Work with external evaluators
• Consider new tools e.g. User Forum
Advanced Support for TeraGrid Applications
(ASTA)
• Inaugurated 6/1/05; 10 projects now underway
• Already produced remarkable new science using
TG-deployed software … including the SC05
Analytics Challenge winner.
• Help users to:
– Achieve their science objectives
– Utilize TeraGrid resources interestingly and effectively
• Improve the quality of the TeraGrid infrastructure
– Provide feedback to staff when testing, piloting and
exercising TeraGrid capabilities
• Selection by TG staff, NSF, PIs willing and able to
assign developer time from within their project.
Simulation of Blood Flow in
Human Arterial Tree on the TeraGrid
Supported by NSF and TeraGrid
Team Members
Brown University:
Imperial College, London:
Argonne National Lab:
ASTA:
S. Dong, L. Grinberg, A. Yakhot, G.E. Karniadakis
S.J. Sherwin
N.T. Karonis, J. Insley, J. Binns, M. Papka
D.C. O’Neal, C. Guiang, J. Lim
Simulating & Visualizing Human Arterial Tree
Computation
USA
Visualization
ANL
Viz servers
UK
Viewer client
SC05, Seattle, WA
What ASTA Helps With
• NekTar development and porting
• Mpich-G2 on heterogeneous platforms
• Cross-platform access and “firefighting”
• Visualization
• Project coordination
CMS on the TeraGrid
Compact Muon Solenoid Experiment
Large Hadron Collider
PI: Harvey Newman, CalTech
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CMS experiment is looking for the Higgs
particles, thought to be responsible for
mass, and to find supersymmetry, a
necessary element for String theory.
Currently running event simulations and
reconstructions to validate methods prior to
experimental data becoming available.
“Using the NSF TeraGrid for Parametric Sweep CMS Applications”, to appear in
Proceedings of the International Symposium on Nuclear Electronics and
Computing (NEC’2005), Sofia, Bulgaria, Sept. 2005
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TeraGrid ASTA Team: Tommy
Minyard, Edward Walker, Kent Milfeld,
Jeff Gardner
Simulations running simultaneously
across multiple TeraGrid sites, SDSC,
NCSA and TACC, using grid
middleware tool, GridShell
Complex workflow consisting of
multiple execution stages running a
large number of serial jobs (~1000s)
with very large datasets stored on
SDSC HPSS and staged to local sites
prior to job runs
Used 420K CPU hours on TeraGrid
systems last year, usage expected to
increase this and coming years
What TeraGrid Staff Helped With
(pre-ASTA)
• GridShell development allows the TeraGrid to be
used as a personal Condor pool
– Condor jobs scheduled across multiple sites
– Do not need shared architectures or queuing systems
– Makes use of TeraGrid protocols for data transfer
– Fits into existing Teragrid software stack
• CMS production chain run through this system
– 40,000 jobs
– SC05 demo
Current ASTA Projects Span Disciplines
Project
Discipline
End Date
Cellulose + Cellulase interactions using CHARMM, PI Brady
Port, Scale and Optimize Code
Molecular Dynamics
3/31/2006
MD Data Repository, PI Jakobsson
Molecular Dynamics
3/31/2006
Liquid Rocket Engine Coaxial Injector Modeling, PI Heister
Computational model development and implementation
Computational Fluid
Dynamics
3/31/2006
NekTar Arterial Tree Simulations, PI Karniadakis
Code porting and optimization; MPICH-G2 and visualization support
Computational Fluid
Dynamics
3/31/2006
Vortonics: CFD with Vortex Degrees of Freedom, PI Boghosian
MPICH-G2 and visualization support
Computational Fluid
Dynamics
3/31/2006
SPICE Non-Equilibrium Simulations, PIs Coveney and Boghosian
Code deployment, grid and steering implementation support
DNA Modeling
3/31/2006
ENZO Cosmic Simulator, PI Norman
Cosmology
3/31/2006
Seismology
3/31/2006
CIG: Cyberinfrastructure for Geodynamics, PI Gurnis
Develop software framework, repository, portal and training
Geophysics
5/31/2006
BIRN (Biomedical Informatics Research Network), PI Ellisman
Biomedical Imaging
9/30/2006
Implementation of architectural components
Code optimization and scaling,network data handling and archiving
SCEC TeraShake-2 and CyberShake, PI Olsen
Code optimization, TG data handling and archiving, task flow mapping
Develop and optimize codes; map task flows to TG
Proposed ASTA Candidates
Project
Discipline
LEAD: Storm-Scale Forecasts and Library
Atmospheric modeling
CERN LHC support: CMS; ATLAS
High energy physics
BNL RHIC experiment: STAR
High energy physics
NanoHub: Nemo-3D
Nanotechnology
NAMD-G
Molecular Dynamics
PPM: Turbulent Astrophysical Flows, interactive simulations
Astrophysics
TeraGrid Science Gateways
Nancy Wilkins-Diehr
San Diego Supercomputer Center
Area Director for User Services
Science Gateways
A new initiative for the TeraGrid
• Increasing investment by
communities in their own
cyberinfrastructure, but
heterogeneous:
•Resources
•Users – from expert to K-12
•Software stacks, policies
• Science Gateways
– Provide “TeraGrid Inside”
capabilities
– Leverage community investment
OGCE
OGCE Portlets
Portlets
with
with Container
Container
Service
Service
API
API
Apache
Apache Jetspeed
Jetspeed
Internal
Internal Services
Services
Grid
Grid
Service
Service
Stubs
Stubs
Local
Local
Portal
Portal
Services
Services
Rem
Remote
ote
Content
Content
Services
Services
Grid Resources
Workflow Composer
Grid
Protocols
Java
CoG Kit
– Web-based Portals
– Application programs running on
users' machines but accessing
services in TeraGrid
– Coordinated access points
enabling users to move
seamlessly between TeraGrid and
other grids.
Build standard portals to meet the domain
requirements of the biology communities
Develop federated databases to be
replicated and shared across TeraGrid
OGCE Science Portal
• Three common forms:
Technical Approach
Grid
Service
s
Open Source Tools
HTTP
Rem ote
Content
Servers
Initial Focus on 10 Gateways
Listed in Program Plan
Science Gateway Prototype
Discipline
Science Partner(s)
TeraGrid Liaison
Linked Environments for
Atmospheric Discovery
(LEAD)
Atmospheric
Droegemeier (OU)
Gannon (IU), Pennington (NCSA)
National Virtual Observatory
(NVO)
Astronomy
Szalay (Johns Hopkins)
Williams (Caltech)
Network for Computational
Nanotechnology (NCN) and
“nanoHUB”
Nanotechnology
Lundstrum (PU)
Goasguen (PU)
Open Life Sciences Gateway
Biomedicine and Biology
Schneewind (UC), Osterman
(Burnham/UCSD), DeLong
(MIT), Dusko (INRA)
Stevens (UC/Argonne)
Biology and Biomedical
Science Gateway
Biomedicine and Biology
Cunningham (Duke), Magnuson
(UNC)
Reed (UNC), Blatecky (UNC)
Neutron Science Instrument
Gateway
Physics
Cobb (ORNL)
Cobb (ORNL)
Grid Analysis Environment
High-Energy Physics
Newman (Caltech)
Bunn (Caltech)
Transportation System
Decision Support
Homeland Security
Stephen Eubanks (LANL)
Beckman (Argonne)
Groundwater/Flood Modeling
Environmental
Wells (UT-Austin), Engel (ORNL)
Boisseau (TACC)
Science Grid
[GrPhyN/ivDGL/Grid3]
Multiple
Pordes (FNAL), Huth (Harvard),
Avery (Uflorida)
Foster (UC/Argonne), Kesselman (USCISI), Livny (UW)
Proposed Supplemental Activity: Empowering Science, Research, and Discovery
Russ Miller, Mark Green, University of Buffalo
•Enabling scientific and engineering domain applications using Grid-enabling Application Templates (GATs),
•Porting 16 applications per year as well as providing support in terms of training 20-30 research groups per year
So how will we meet all these needs?
• With RATS! (Requirements
Analysis Teams)
• Collection, analysis and
consolidation of requirements to
jump start the work
– Interviews with 10 Gateways
– Common user models, accounting
needs, scheduling needs
• Summarized requirements for
each TeraGrid working group
– Accounting, Security, Web
Services, Software
• Areas for more study identified
• Primer outline for new Gateways
in progress
• And milestones
Implications for TeraGrid working groups
• Accounting
– Support for accounts with differing
capabilities
– Ability to associate compute job to a
individual portal user
– Scheme for portal registration and
usage tracking
– Support for OSG’s Grid User
Management System (GUMS)
– Dynamic accounts
• Security
– Community account privileges
– Need to identify human responsible
for a job for incident response
– Acceptance of other grid certificates
– TG-hosted web servers, cgi-bin code
• Web Services
– Initial analysis completed 12/05
– Some Gateways (LEAD, Open Life
Sciences) have immediate needs
– Many will build on capabilities offered
by GT4, but interoperability could be
an issue
– Web Service security
– Interfaces to scheduling and account
management are common
requirements
• Software
– Interoperability of software stacks
between TG and peer grids
– Software installations for gateways
across all TG sites
– Community software areas
– Management (pacman, other options)
Significant Progress in CY2005
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January-March
– Initial Gateway interviews and requirements
analysis completed
April
– Internal web page
• Project descriptions, RAT reports, staffing,
milestones, email archives, presentations
May
– Biweekly calls begin
• Variety of issues discussed, special
presentations
– Accounts for all developers
– Progress tracking for all gateways
– Special presentations
• Edward Walker, gridshell
• Lee Liming, GT4
– Address recommendations to and from tgacctmgmt and security-wg
– Three new RATs
• Portal technology (John Cobb)
• Web services (Ivan Judson)
• OSG (Stuart Martin)
June
– International Science Gateways workshop at
GGF14
August
– Repo area for software exchanges
• JDBC SQL for accounting queries to be first
piece of contributed code
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September
– Security-wg provides requirements for community
accounts
October
– Gateways provide means to collect required info,
expanded user responsibilites form for community
accounts in production
– Production community accounts in use (nanoXX,
bioportal)
– Discussions with security-wg about portal hosting
within TG (NVO, HEP)
– SC05 prep begins– demos, posters, movie clips,
images, booth scheduling
– Web Services recommendations complete
– “How to become a gateway” at www.teragrid.org
– User-friendly listing of gateways
November
– SC05 focus continues
– GT4 deployment evaluation, Mike Showerman
joins call
– Special presentations
• GridChem
• PURSE and GAMA
– Call with Roy Williams and security-wg to discuss
“weak cert” concept
– Gateway plans collected for Program Plan
December
– Finalize Program Plan input
– Outline plans for next quarter
Early CY2006 Plans
• CI Channel presentation (March)
• Montana State Workshop sponsored by Lariat (March)
– How Grid Computing can Accelerate Research
– Special Talks on Bio-informatics and the Grid
• Portal Technology RAT, John Cobb
• Account management through User Portal, Eric Roberts
• Audit trails for community accounts
• Begin implementation of TG and Gateway provided web
services
• Complete further analysis of scheduling requirements and
implementation ideas
• Full day training session at TG AHM
Gateways Under the Hood: Open Life Science
Gateway and Web Services
• OLSG integrates four components:
– Tools from National Microbial Pathogen Data Resource
(http://www.nmpdr.org) and TheSeed
(http://theseed.uchicago.edu/FIG/index.cgi)
– Open bioinformatics tools and data
– Web Services
– TeraGrid resources
• Providing:
– Web-based access for account administration, trivial access to resources,
and documentation.
– Web service based access to tools, including:
•Taverna, Kepler, other workflow tools
•Microsoft Development Environment
•Open Source Web Service Toolkits:
– SOAP::Lite [perl], ZSI [python], Apache Axis [c/java]
• Bioinformatics toolkits such as BioPerl and BioPython
– Data access
• TeraGrid presentation requested at for February NIH meeting
• http://lsgw.mcs.anl.gov/
OLSG Helps Define TG-wide Policies
• Q1FY06 Accomplishments
– Web Service Enabled SEED
Software
– Developed Life Science Gateway
Architecture
– Led Web Services RAT, working to
develop the right model for
Gateways with respect to
TeraGrid Resources, Security, and
User Model
• Q2FY06 Plans
– Deploy prototype web/grid
services based TeraGrid hosted
access to community developed
computational phylogeny tools
(e.g., PHYLIP suite)
– Develop strategy for supporting
large-scale computing needs for
the National Centers for
Biomedical Computing (i.e., the
BISTI Centers)
Gateways Under the Hood: LEAD, Workflows
and Web Services
•Providing tools that are needed to make accurate
predictions of tornados and hurricanes
•Data exploration and Grid workflow
Log in and see your MyLEAD Space
•x
Creating a workflow for Data Mining
• Use ADaM services from UAH
Nexrad II Radar
Data
3DMesocyclone
Detection
Feature
Extraction
Service
ESML
Descriptor
ESML_Converter
Data
Transformation
Service
MinMaxNormalizer
Data
Normalization
Service
BayesClassifying
Classification
Service
Visualization
Monitor results in real time
Large workflows can be composed
Educational Resources
Gateways Under the Hood: OSG and Grid
Interoperation
• OSG RAT led by Stuart Martin
– Implementation of Grid Service Interoperability
•Deploying and Supporting Common Grid Services and Protocols
•Creating OSG Gateways
– Basic Grid Interoperability Services
•Authentication / Authorization / Accounting (AAA)
•Information Services
•Job Execution
•Data Handling
– User and Application Level Grid Interoperability Services
•Resource Discovery / Selection
•Resource Brokering
•Job Submission and Bookkeeping
•Data Management
– Interoperability Quality Assessment
•User Support and Troubleshooting
•Application Performance
• Grid Interoperability wg formed 12/05
Grid Interoperation
• TeraGrid/OSG Interop work
(Stuart Martin et al.) drove
organization of a multi-grid
interoperation initiative begun in
2005.
• Leaders from TeraGrid, OSG,
EGEE, APAC, NAREGI, DEISA,
Pragma, UK NGS, KISTI will lead
an interoperation initiative in
2006.
• Six international “RATs” will meet
for the first time at GGF-16 in
February 2006
– Application Use Cases
•(Bair/TeraGrid, Alessandrini/DEISA)
– Authentication/Identity Mgmt
•(Skow/TeraGrid)
– Job Description Language
•Newhouse/UK-NGS
– Data Location/Movement
•Pordes/OSG
– Information Schemas
•Matsuoka/NAREGI
– Testbeds
•Arzberger/Pragma
Leaders from nine Grid initiatives met at SC05 to plan an
application-driven “Inerop Challenge” in 2006.
TeraGrid
Education, Outreach and Training (EOT)
and External Relations (ER)
Scott Lathrop
Argonne National Laboratory
Director for EOT
Mission, Goals, and Strategies
The mission is to engage larger and more diverse
communities of researchers, educators and learners in
discovering, using, and contributing to TeraGrid.
The goals are to:
– Enable awareness and access to TeraGrid resources
– Provide education and training for all disciplines, and all
stages of learning (K-12 through professional)
– Promote diversity among all TeraGrid activities
– Expand the community of users of TeraGrid
The strategies are to
– Work with TeraGrid Science Gateways, User Support and the Core
program
– Leverage strategic external partnerships and
– Assess the community impact.
EOT and ER Team Members
Using the User Support model, the GIG coordinates a TGwide EOT and ER program with an enthusiastic group of RP
and Core/CIP staff.
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Argonne/UChicago: Scott Lathrop, Ray Bair, Joe Insley
CalTech: Sarah Bunn
Indiana: Craig Stewart, Julie Wernert
NCSA: Sandie Kappes, Edee Wiziecki, Mike Freemon, Bill Bell, Trish
Barker
ORNL: John Cobb, Betsy Riley
PSC: Sergiu Sanielevici, Beverly Clayton, Cheryl Begandy, Mike
Schneider, Sean Fulton
Purdue: Sebastien Goasguen, Gary Bertoline, Krishna Madhavan, Steve
Dunlop
SDSC: Diane Baxter, Ange Mason, Don Frederick, Ashley Wood, Greg
Lund, Diana Diehl, Tim Gumto
TACC: Stephenie McLean, Faith Singer-Villalobos
Education Plans and Effectiveness
Plans
• Professional development for and with UG faculty and
secondary school teachers
 Development and dissemination of resources including
software, curricular materials, and lesson plans
• Mentoring of students in using cyberinfrastructure to
learn math and science, and in pursuing advanced studies
Effectiveness
• Leading the SC Education Programs SC05-SC06
• NanoHUB used by 10 universities in dozens of UG/Grad
courses.
• Scaling-up successful EOT-PACI/EPIC projects (e.g.
TeacherTECH)
• External Partnerships: EPIC, NSDL-Computational Science
Education Reference Desk, the National Computational
Science Institute, and CIP
SC Education Program Plans and Effectiveness
• Purdue is leading the SC05 and SC06 Education
Program, including summer workshops
• TeraGrid Team has been asked to propose a multiyear Education Program starting with SC07-09
– Goal is to provide greater continuity and broader,
sustained integration of computational science education
for undergraduate education
– Proposal being made to the SC Steering Committee next
week to initiate the program in 2006 to prepare for SC07
– Engages a large national planning team representing
multiple state and national programs that can help
leverage and sustain the program
Outreach Plans and Effectiveness
Plans
 Raise awareness for TeraGrid’s impact on research and
education
 Engage under-represented people in TeraGrid development
and use, with a focus on MSI college faculty and students
 Outreach with new communities that have not traditionally
been users of cyberinfrastructure and grid computing
Effectiveness
• New Science Gateways: Telescience, BIRN and NEES
• Community engagement to applications via professional
society meetings, conferences, and workshops; usage has
increased
• External Partnerships: Minority Serving Institution Network,
Humanities, Arts, and Social Sciences (HASTAC and CHASS)
Training Plans and Effectiveness
Plans
• Hands-on training for researchers on topics from
introductory to advanced applications of grid computing.
• Training venues include live workshops, Access Grid
sessions, and on-line WebCT courses
• Coordination of training opportunities across TeraGrid
Effectiveness
• Review of training materials by experts in the field
• Post-workshop surveys by participants assessing the quality
• Tracking of WebCT course usage for enhancement
• User surveys provide feedback on quality and needs
• Identification of needs by ASTA, Science Gateways, and
User Support
• Joint workshops and training activities by GIG, RPs, and CIP
• PSC is investigating Standardized User Monitoring Suite
• Established Partnerships: NMI, National Microbial Pathogen
Data Resource (NMPDR), and CIP
External Relations Plans and Effectiveness
Plans
• Promote TeraGrid use and adoption via publicity
• Organize public relations efforts
• Highlight TeraGrid’s value via communications
• Communications of tech changes for smooth transitions
• Provide internal communications strategies for all of TG
Effectiveness
• Press Releases, news stories, science nuggets
• Publications – TeraGrid brochure, user publications lists
• Website – increased usage
• Presentations – multiple venues and multiple events
• Event Management and Logistics (e.g. SCxx)
• External Partnerships: OSG, ASCRIBE,GridToday, HPCwire