1. Virtual Organization for CyberDesign Cyberinfrastructure for ICME Tomasz Haupt Mississippi State University September, 2012

2. ICME Integrated Computational Material Engineering Integrated Computational Material Engineering Transforming Materials Science and Engineering CI Cyberinfrastructure VO Virtual Organization EVOCD Engineering VO for CyberDesign Engineering VO for CyberDesign September, 2012 Taking advantage of the emerging IT to revolutionize Materials Science: ICME aims to integrate computational material science tools into a holistic system than can accelerate materials development, transform engineering design optimization, and unify design and manufacturing. EVOCD is a step in this direction … EVOCD becomes a “node” in an emerging world-wide cyberinfrastructure for ICME.

3. September, 2012

5. Integrated Computational Material Engineering ICME vision: establishing a knowledge base – accessible to the community at-large for solving a plethora of disparate issues in materials science, applied mechanics, and engineering (not a single grand-challenge problem) This knowledge base requires collection of – experimental data describing phenomena at different scales (exploratory experiments, calibration of material models, and validation of models), – performing simulations at different scales (atomic, molecular, dislocation, crystal-plasticity, macro-scale FEA), – linking all this information together to determine structure- properties relationships, thereby leading to concepts and designs for new materials. – use for engineering design optimization September, 2012 ICME CI VO EVOCD

6. Cyberinfrastructure Cyberinfrastructures are widely recognized for their capability to coordinate worldwide collaborative efforts through – agilely amassing high-performance computing resources – supporting creation of virtual workgroups, teams and collaboratories. Other disciplines have done that already – Large Hadron Collider (LHC), CERN – Southern California Earthquake Center (SCEC) – cancer Biomedical Informatics Grid (caBIG) – Earth System Grid (ESG) – nanoHUB – many others (in USA, Europe, Asia-Pacific) September, 2012 ICME CI VO EVOCD

7. Virtual Organizations While it is not possible to create a VO without cyberinfrastructure, the cyberinfrastructure alone is insufficient to establish an effective VO. Organizational, human, and social factors are also important aspects of VO creation and operation. For example, standardizing patterns of interactions in organizations (e.g., fostering a “corporate culture” for accumulating and sharing the intellectual property)— developing a signature rather than a mere Grid Portal—is critical for the initialization of a successful VO. This drives additional requirements on CI, beyond providing access to remote resources September, 2012 ICME CI VO EVOCD

8. Engineering Virtual Organization for CyberDesign Managing the ICME knowledge base directs the principal rationale and objective for establishing a VO. Management entails gathering, developing, integrating, and disseminating experimental data, material models, and computational tools, as well as their use for material and product design. EVOCD mission is the accumulation of the “intellectual capital” pertaining to ICME. In addition to providing the support for accumulation and dissemination of knowledge, the CI must provide for: – protection of intellectual property – quality assurance of information – management of complexity September, 2012 ICME CI VO EVOCD

9. Virtual Organization for CyberDesign: components database of experimental data and material constants database of experimental data and material constants online model calibration tools online model calibration tools repository of source codes repository of source codes  job submission and monitoring service  workflows  autonomous computing  job submission and monitoring service  workflows  autonomous computing knowledge management (Web 2.0) knowledge management (Web 2.0) upload experimental data upload experimental data analyze: model calibration analyze: model calibration Model parameters Model parameters Search & view Search & view Download constants for simulations Download constants for simulations to support the development and integration of multiscale physics-based materials models September, 2012

10. Knowledge Management Community Portal – Wiki – http://ccg.hpc.msstate.edu How to Community Knowledge Community Knowledge Repositories Projects September, 2012

11. Community Knowledge: Example September, 2012

12. Community Knowledge: Example materials  metals  Fe-He MEAM Interatomic Potential Development September, 2012

13. Finding Information September, 2012

14. Community Knowledge User Created Content click here to see the page history September, 2012

15. Knowledge Management: Summary September, 2012

16. Knowledge Management: Summary September, 2012 Protection of Intellectual Property- Only self-registered Wiki users (with verified email addresses) can modify the Wiki contents: authentication, and non-repudiation (accountability) – disabled because of SPAM - instead: Wiki moderator - Private groups for fine grain access control Quality Assurance of Information- Community-wide peer-review - Moderators appointed by EVOCD Management of Complexity- Organization of the contents - Search - Hierarchies of categories

17. Repository of codes September, 2012

18. Repository of codes: Example Internal State Variable Plasticity-Damage Model: Documentation September, 2012

19. Web Interface to the repository September, 2012

20. Repository of Codes: Summary September, 2012 Protection of Intellectual Property- The developers contributing to SVN repository must have access to MSU systems, subject of MSU policies and access control mechanisms - The developers decide what codes are public (open source) and which are not. Only public codes are synchronized with a mirror. - The ”consumers” has access only to SVN mirror through ViewVC web interface Quality Assurance of Information- Each code comes with documentation, tutorials, test suites, and, if available, references to literature - Users feedback Management of Complexity- Documentation, Tutorials, Test Cases - Examples of input decks, and analysis of results

21. Repository of Experimental Data Material Constants and Model Calibration Tools upload experimental data upload experimental data analyze: model calibration analyze: model calibration Model parameters Model parameters Search & view Search & view Download constants for simulations Download constants for simulations September, 2012

22. Help: Examples HOW TO FIND DATA HOW TO UPLOAD DATA METADATA DESCRIPTION DATA FORMATS September, 2012

23. Database: Metadata September, 2012

24. Database: Data September, 2012

25. Database: Data September, 2012

26. Model Calibration Tools September, 2012

27. DMG Material Constants Import to Abaqus click here to download data September, 2012

28. Database Views and Access Control Materials and Groups September, 2012

29. Database Views and Access Control Materials and Groups September, 2012

30. Repository of Experimental Data: Summary September, 2012 Protection of Intellectual Property- Anyone has access to public data - Only registered users can contribute data: authentication, non-repudiation, reputation - Each registered user may create one or more groups to share the date privately within the group Quality Assurance of Information- Public data: mostly already published in peer reviewed scholarly publications - Private groups introduce their own procedures - Data are curated Management of Complexity- Two views on database - Search capability - Seamless integration with online tools

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33. Summary of the current state We provided the concept, design, and the implementation of the Virtual Organization for CyberDesign and its supporting cyberinfrastructure (presented at 9th International Conference on Parallel Processing and Applied Mathematics, PPAM 2011, September 2011, Torun, Poland). The goal of EVOCD is to accumulate the intellectual capital pertaining to ICME, and its implementation must protect intellectual capital, enforce the quality of information, and manage the complexity, both for the user and the system developer. The Cyberinfrastructure supporting EVOCD is a collection of autonomous services, with ESB integrating these disparate services into a single unified system. September, 2012