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Multiagency Coordinating Committee for Combustion Research: Next Steps in Using Combustion Cyberinfrastructure Phil Westmoreland Program Director, Combustion,

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Presentation on theme: "Multiagency Coordinating Committee for Combustion Research: Next Steps in Using Combustion Cyberinfrastructure Phil Westmoreland Program Director, Combustion,"— Presentation transcript:

1 Multiagency Coordinating Committee for Combustion Research: Next Steps in Using Combustion Cyberinfrastructure Phil Westmoreland Program Director, Combustion, Fire, and Plasma Systems; NSF/ENG MACCCR Workshop on Advancing Cyberinfrastructure, San Diego CA, March 28-29, 2007 Multiagency Coordinating Committee for Combustion Research: DoD - DOE - FAA - NASA - NIST - NSF

2 MACCCR Workshop on Advancing Cyberinfrastructure, San Diego CA, March 28-29, 2007 Workshop agenda Wednesday, March 28, 2007, 1:30-5:30pm 1:30pm: Review of Workshop context, agenda, and goals 1:50 pm: Perspectives from the TNF Workshop, Rob Barlow, CRF 2:35pm: PrIMe – A Virtual Organization; Phil Smith (Utah), Michael Frenklach (Berkeley), Greg Smith (SRI) 3:20pm: BREAK 3:40pm: Developing Cyberinfrastructure for Data-Oriented Science and Engineering; Fran Berman, Director, SDSC 4:20pm: Insights from the Pittsburgh Combustion Simulation Workshop; Geo Richards, NETL 5:00-5:30pm: Open Discussion Thursday, March 29, 2007 8:00am: Panel-Oriented Discussion of Opportunities and Action Items 9:30am: Breakout sessions to identify needs 10:30-11:30am: Recap of breakout sessions; Identification of Action Items

3 MACCCR Workshop on Advancing Cyberinfrastructure, San Diego CA, March 28-29, 2007 What is cyberinfrastructure - and what isn’t it?

4 MACCCR Workshop on Advancing Cyberinfrastructure, San Diego CA, March 28-29, 2007 Combustion research has been a leader in using cyber resources for modeling. For example:

5 MACCCR Workshop on Advancing Cyberinfrastructure, San Diego CA, March 28-29, 2007 (1)Automating the Generation of Detailed Chemical Mechanisms Bill Green (MIT) - CBET-0312359 Complicated chemical mechanisms abound in manufacturing, biology, environment, and energy & pollutants from combustion. Ultimately, they are sets of individual reactions. Project goal: To automate construction & solution of combustion simulations. With XML data formats, maintain a large software package, used / modified by many researchers. Include unambiguous documentation of simulation assumptions. Generate simulation confidence limits along with the predictions.

6 MACCCR Workshop on Advancing Cyberinfrastructure, San Diego CA, March 28-29, 2007 (2) Using Full Chemistry in Large-Scale Simulations (Turbulent Combustion) Pope, Chew, Guckenheimer, Vavasis, & Givi (Cornell & Pittsburgh) - CBET-0426787 Using full mechanisms by brute force is not practical to model chemistry in complicated environments. However, the overall rate of the mechanism is often controlled by a few reactions, subsets of the full mechanism. Key: Identify the “Intrinsic Low-Dimensional Manifold” (ILDM). May not be true species and individual reactions, but composites. May be different ILDM in different regions -- use adaptive chemistry. Rate still depends on temperature and chemical concentrations only. Collect each calculation and simply look up rate if T and concentration conditions recur, rather than repeating detailed calculation: In Situ Adaptive Tabulation (ISAT) Use these strategies with turbulent LES/FDF model through parallel computing; here, simple H 2 /O 2.

7 MACCCR Workshop on Advancing Cyberinfrastructure, San Diego CA, March 28-29, 2007 However, “cyberinfrastructure” is a fairly recent, useful organizing concept. It recognizes the coupling of infrastructure: Computer data acquisition, processing, and storage; Simulation, now accepted as one of the routine practical tools of conducting science and engineering; Dramatic increases in computing power, including terascale speed, storage, local cluster computing, and Internet-enabled grid computing; Ubiquity of the Web, linking people to each other and to information. Not long ago, none of these advances were established. Now, they set the stage for new approaches to combustion research and development.

8 MACCCR Workshop on Advancing Cyberinfrastructure, San Diego CA, March 28-29, 2007 In this light, combustion research is a pioneer not only in computing but in use of cyberinfrastructure. Combustion has been a natural. Diverse physical and chemical systems. Large volumes of data: acquisition, archiving, quantified uncertainties, validation, visualization. Modeling from atoms to autos to the atmosphere. Cyberinfrastructure is aiding the combined use of computing, networks, and inter-researcher collaboration.

9 MACCCR Workshop on Advancing Cyberinfrastructure, San Diego CA, March 28-29, 2007 CI value cuts across agency missions, too. Breadth of molecular modeling codes and applications was seeded by sponsored research. Supercomputer centers for high-performance computing by NSF, DoD, DOE, NASA. Collaboration tools beyond teleconferencing beginning to be used. Companies, including DoD contractors, are using data and findings from combustion research.

10 MACCCR Workshop on Advancing Cyberinfrastructure, San Diego CA, March 28-29, 2007 How do we best use it? More powerful computing: Grid computing “Simulation-Based Engineering and Science” “Cyber-Enabled Discovery and Innovation” Different ways of collecting data. Remote sensor networks. Remote experiments. More effective collaboration and information transfer: “Virtual organizations” (gateways, collaboratories).

11 MACCCR Workshop on Advancing Cyberinfrastructure, San Diego CA, March 28-29, 2007 Virtual Organizations (VOs) can couple all three. We’ll hear from TNF and PrIMe as two examples. Not just websites…

12 MACCCR Workshop on Advancing Cyberinfrastructure, San Diego CA, March 28-29, 2007

13 Useful, but compare to capabilities of nanoHub.org :

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19 Big or small, both can be useful. nanoHub.org has wide usage. In contrast, a virtual organization may be a small group of geographically dispersed collaborators: Data storage, retrieval, visualization Models and model results Data vs model comparisons Conferencing (NetMeeting, etc.) Another possibility: An interactive data resource like webbook.nist.gov/chemistry

20 MACCCR Workshop on Advancing Cyberinfrastructure, San Diego CA, March 28-29, 2007 One activity setting the stage for CI action in combustion was an April 2006 workshop. “Cyber-Based Combustion Science,” Apr 19-20, 2006 Report authors: Trouvé, Haworth, J.H. Miller, Su, & Violi See http://www.nsf-combustion.umd.edu/ Three key themes: High-performance computing and sensor-driven modeling Chemical data/software libraries and collaboratories Education

21 MACCCR Workshop on Advancing Cyberinfrastructure, San Diego CA, March 28-29, 2007 April 2006 NSF Workshop recommendations: Quantitative, predictive capabilities for engineering-level simulations of combustion systems will require a cyberinfrastructure-enabled framework built around high-performance computing and collaborative science infrastructures: Ongoing developments in numerical combustion, driven in part by continued access of combustion scientists to high-end HPC centers. Emergence of chemical digital libraries as data/software stores and collaboratories. Coordination of efforts in and across other sub-communities of scientists and engineers in a common framework. Use opportunities to improve combustion education: Renewed emphasis on pedagogical ties between fundamentals and applications; Promotion of combustion as a multi-scale discipline; Integration of data science and scientific computing into the curriculum.

22 MACCCR Workshop on Advancing Cyberinfrastructure, San Diego CA, March 28-29, 2007 That then is our charge. We want to propose concrete steps forward to aid such approaches. Listen and comment on different aspects. Tomorrow, develop specific plans to propose.

23 MACCCR Workshop on Advancing Cyberinfrastructure, San Diego CA, March 28-29, 2007 Workshop agenda Wednesday, March 28, 2007, 1:30-5:30pm 1:30pm: Review of Workshop context, agenda, and goals 2:00 pm: Perspectives from the TNF Workshop, Rob Barlow, CRF 2:40pm: PrIMe – A Virtual Organization; Phil Smith (Utah), Michael Frenklach (Berkeley), Greg Smith (SRI) 3:20pm: BREAK 3:40pm: Developing Cyberinfrastructure for Data-Oriented Science and Engineering; Fran Berman, Director, SDSC 4:20pm: Insights from the Pittsburgh Combustion Simulation Workshop; Geo Richards, NETL 5:00-5:30pm: Open Discussion Thursday, March 29, 2007 8:00am: Panel-Oriented Discussion of Opportunities and Action Items 9:30am: Breakout sessions to identify needs 10:30-11:30am: Recap of breakout sessions; Identification of Action Items


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