Science Gateways on the TeraGrid

1. Science Gateways on the TeraGrid Nancy Wilkins-Diehr TeraGrid Area Director for Science Gateways SDSC Director of Consulting, Documentation, Training San Diego Supercomputer Center wilkinsn@sdsc.edu

2. Welcome to San Diego

3. and welcome to SDSC • Founded in 1986 • Cray XMP performs 1 billion ops (1 Gflop) • “We’re totally utilized with typically 30-40 people running at one time – sometimes 50-60 people!”

4. SDSC today • DataStar performs at over 15,000 Gflops • Thousands of scientists computing, but impact is even greater through software distributions and data collection hosting • NSF competition for 1 Pflop machine (1 million times faster than the original XMP 20 years ago)

5. Unexpected Synergies Across Disciplines • Astronomy and dendrochronology • Trees in the Sierra Nevada and the beginnings of civilization • Collaborations as a result of this institute

6. Astronomy and Dendrochronology • Dr. Andrew Ellicott Douglass from U of Arizona was an astronomer studying sunspot cycles • He sought a way to tie the cycles to weather patterns on Earth • Data recorded in tree rings as a way to validate his astronomical theory

7. Ancient Bristlecone Pines and the beginning of civilization • Dr. Edmund Schulman assisted Dr. Douglass and focused on climate research • His search for older trees led to the discovery of 4,700 year old bristlecone pines • Subsequent recalibration of radiocarbon dating process • Reinterpretation of cultural diffusion in the Mediterranean and Europe

8. What Unexpected Synergy Will You Uncover This Week? • Come with an open mind • Have your own challenges in mind • What would you really like to explore, if only… • Take advantage of knowledgeable presenters • How can they help me with what I want to do? • Fraternize with other attendees • How can I learn from others, even in seemingly unrelated fields?

9. Terrific Learning Opportunities • HASTAC portal • GridSphere • CITRIS Application Gateways • Digital Libraries • Data Collections • Database Design • Virtual Research Environments • Variety of Case Studies

10. My Talk Today • What are Science Gateways? • Why TeraGrid and Gateways? • Initial Strategy • Implementation Details • Issues to address when using TeraGrid • Future growth

11. Gateways are part of TG’s 3-pronged strategy to further science • DEEP Science: Enabling Terascale Science • Make science more productive through an integrated set of very-high capability resources • ASTA projects • WIDE Impact: Empowering Communities • Bring TeraGrid capabilities to the broad science community • Science Gateways • OPEN Infrastructure, OPEN Partnership • Provide a coordinated, general purpose, reliable set of services and resources • Grid interoperability working group

12. Science GatewaysA new initiative for the TeraGrid Workflow Composer • 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 • Three common forms: • 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.

13. Initial Focus on 10 Gateways

14. National Virtual ObservatoryFacilitating Scientific Discovery • Astronomy is increasingly a data-rich science • New science enabled by enhancing access to data and computing resources • Ease of use in locating, retrieving, and analyzing data from archives and catalogs worldwide • NVO is a set of tools used to exploit the data avalanche

15. NanoHUB Middleware infrastructure Science Gateway Campus Grids Purdue, GLOW Workspaces Capability Computing Grid Middleware VM nanoHUB VO Virtual backends Virtual Cluster with VIOLIN Capacity Computing Research apps

16. spruce.teragrid.orgSpecial Priority and Urgent Computing Environment

17. Linked Environments for Atmospheric DiscoveryLEAD • Providing tools that are needed to make accurate • predictions of tornados and hurricanes • Meteorological data • Forecast models • Analysis and visualization tools • Data exploration and Grid workflow

18. 10 initial projects as part of TG proposal >20 Gateway projects today No limit on how many gateways can use TG resources Prepare services and documentation so developers can work independently Open Science Grid (OSG) Special PRiority and Urgent Computing Environment (SPRUCE) National Virtual Observatory (NVO) Linked Environments for Atmospheric Discovery (LEAD) Computational Chemistry Grid (GridChem) Computational Science and Engineering Online (CSE-Online) GEON(GEOsciences Network) Network for Earthquake Engineering Simulation (NEES) SCEC Earthworks Project Network for Computational Nanotechnology and nanoHUB GIScience Gateway (GISolve) Biology and Biomedicine Science Gateway Open Life Sciences Gateway The Telescience Project Grid Analysis Environment (GAE) Neutron Science Instrument Gateway TeraGrid Visualization Gateway, ANL BIRN Gridblast Bioinformatics Gateway Earth Systems Grid Cornell Many others interested SID Grid HASTAC Gateways are growing in numbers

19. NCAR Earth System Grid • ESG originally a distributed data management/access system but it has evolved into more. • User registration, authorization controls, and metrics tracking • CCSM model source, initialization datasets, post-processing codes, and analysis and visualization tools. • Prototypes of model- submission environments, eventually real-time tracking of model status along with references to available output datasets. • "science gateway" for climate research. • Expect to see more model runs at higher- resolution and with greater component scope.

20. 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

21. 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) Implications for TeraGrid working groups

22. Gateway Web Services Needs • Interfaces provided by the TeraGridThe list of services that have been identified by the gateways developers includes: • Resource Status Service (both polling and pub/sub) • Job Submission Interface • The gateways expect this to be provided by WS-GRAM • Job Tracking Interface (Both polling and pub/sub) • File/Data Staging Interface • Retrieve Usage Information • Retrieve Inca Info • Advanced Reservation Interface • Cross-site Run interface • Pushing DN to an RP interface • Interfaces provided by the GatewaysThe list of services that have been identified by the gateways developers and the TeraGrid Security group includes: • Retrieve user information for a job • Retrieve accounting information/statistics • Provides the necessary means to track down problem job submissions, identify malicious users, and tabulate accounting and logging information for reporting needs by the RPs. It is expected that the information provided for the first interface is simply the (resource, job id) that is known by both parties at job submission time. This interface provides sufficient user information for the RPs to deal with the situation at hand, and possibly identifies another interface that should be provided by the gateways: • Don't submit jobs from the user who submitted job (resource, job id), until we say it's Ok. • The accounting interface requires no information, but returns sufficient accounting information and statistics to report to funding agencies, program managers, etc.

23. 1. Introduction 2. Science Gateway in Context a. Science Gateway (SGW) Definition(s) b. Science Gateway user modes c. Distinction between SGW and other TeraGrid user modes 3. Components of a Science Gateway a. User Model b. Gateway targeted community c. Gateway Services d. Integration with TeraGrid external resources (data collections, services, …) e. Organizational and administrative structure 4. TeraGrid services and policies available for Science Gateways a. Portal middleware tools (user portal and other portal tools) b. Account Management (user models, community accounts, ) c. Security environment (security models) d. Web Services e. Scheduling services (and meta-scheduling) f. Community accounts and allocations g. Community Software Areas h. All traditional TeraGrid services and resources i. Ability to propose additional services and how that would interact with TeraGrid operations 5. Responsibilities and Requirements for Science Gateways a. Interaction with and compatibility with TeraGrid communities b. Control procedures i. Community user identification and tracking (map TeraGrid usage to Portal user) ii. Use monitoring and reporting iii. Security and trust iv. Appropriate use 6. How to get started a. Existing resources i. Publication references ii. Web areas with more details iii. Online tutorials iv. Upcoming presentations and tutorials b. Who to contact for initial discussions c. How to propose a new Gateway d. How to integrate with TeraGrid Gateways efforts. e. How to obtain a resource allocation Gateway primer and “getting started” documentation by end of summer

24. Want to be involved? • gateways@teragrid.org mailing list • Email majordomo@teragrid.org • <subscribe gateways> in body • Biweekly telecons to get advice from others. Current focus • Gateway documentation • GRAM auditing fully tested • Community account policies • TG-provided web service interfaces • Increase usage of community accounts • Slides from full day tutorial at TG06 available from the TeraGrid link at www.cichannel.org • In depth presentations by LEAD, nanoHUB, RENCI, GIScience • As original gateways move into production, we will be able to provide short term support to new projects that would benefit from utilizing TeraGrid resources • More info - www.teragrid.org • Nancy Wilkins-Diehr, wilkinsn@sdsc.edu