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HPC University Requirements Analysis Team Training Analysis Summary

HPC University Requirements Analysis Team Training Analysis Summary. Meeting at PSC September 25-26 2007 Mary Ann Leung, Ph.D. Outline. Background Summary of Activities Concept Map Materials A starting place for concept map (tear apart and improve). RAT Charter.

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HPC University Requirements Analysis Team Training Analysis Summary

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  1. HPC University Requirements Analysis TeamTraining Analysis Summary Meeting at PSC September 25-26 2007 Mary Ann Leung, Ph.D.

  2. Outline • Background • Summary of Activities • Concept Map Materials • A starting place for concept map (tear apart and improve)

  3. RAT Charter • Identify successful paths for exploiting current super-terascale and upcoming petascale technologies for scientific research • Identify gaps in training materials and delivery methods • Recommendations for filling these gaps

  4. HPC University Educational Roadmap You are here

  5. Summary of activities • Course inventory • TeraGrid partner sites (Christian) • DOE labs (Mary Ann) • Computational Science and Scientific Method (Christian) • Gathering materials for road map

  6. Course inventory • Topical categories • HPC hw & arch • Parallel computing • Historical • Distributed & grid computing • Science gateways & resources • Algorithms • Visualization • Data considerations • Operational issues • Programming, debugging, tools • Tools • HPC apps • Tricks • Collaboration • Other

  7. Courses by topical category • Data considerations • TeraGrid Datasets using SRB S-commands • Data Grids and Data Management • Data Grids, Libraries, and Persistent Archives • Integrating HDF5 and SRB • Integration of HDF5 and SR8 for Object-level Data Access • Moving Data between TeraGrid Sites • Parallel I/O Systems

  8. Distributed & grid computing • Advanced Computer Networks • Cluster and Grid Computing • GridShib: An Attribute-Based Authorization Framework • Introduction to Grid Technologies at NERSC • Introduction to Open Science Grid • Running Cross-Site MPI Applicatoins • TeraGrid Overview • Web Capacity Planning

  9. HPC Applications • An Introduction to NWCHEM • Computational Physics I • Computational Physics II • The Earth System Grid (ESG) • The Earth System Grid (ESG): Exploring ontologies for ESG • Total energy of S2 dimer using local basis DFT method

  10. HPC hw & arch • BG/L Architecture overview • BGW for INCITE • IBM POWER Systems Overview • Introduction to Argonne BF/L machine: Overview, Parallel Issues and Aspects of single processor optimization • Linux Clusters Overview • Supercomputing in Plain English

  11. Concept map materials • Concept maps from EPIC • Computational science education • Design and implementation of databases • Numerical analysis • Computational physics • Ralph Regula School of Computational Science minor in Computational Science • Concept map for scientific visualization • List of concerns • Scalable computing • Extreme scaling RAT white paper • Surveys • User • Problems • Best practices

  12. EPIC Concept map: CSE Program

  13. EPIC Concept map: Databases

  14. EPIC Concept map: Numerical analysis

  15. EPIC Concept map: Comp physics

  16. Ralph Regula School of Computational Science

  17. Concept map for scientific visualization

  18. List of Concerns (Shawn Brown) Scalable Computing Programming • General Programming • Compilers • Serial Programming • Programming Languages • C/C++ • FORTRAN • High-level languages (Perl, Python, Scripting,etc.) • Optimization of Code • Libraries • BLAS • LAPACK • Parallel Programming • Distributed Parallel • Introduction to the Machines (XT3, Ranger, etc..) • Shared Memory Parallel • Introduction to the Machines (Cobalt, Datastar, etc...) • Delightfully Parallel (Embarrassingly) • Condor • Parallel Programming Languages • MPI (Not really a programming language) • OpenMP (Not really a programming language) • Unified Parallel C (UPC) • Charm++ • Co-Arrray Fortran • Extreme Scaling • Algorithms • Fault Tolerance • Parallel I/O

  19. Draft extreme scaling RAT white paper • Challenges • Designing applications for scaling and robustness • Coding for best performance on multi-core systems • Coding for best performance on specific TG-T2 systems • Tools for debugging applications at scale • Tools for optimizing applications at scale

  20. Draft extreme scaling white paper • Training Topics • Multi-core architecture optimization and details • Shared memory parallel programming (OpenMP and beyond) • Parallel programming languages

  21. HPC University Educational Roadmap Code Development You are here User Applications

  22. Topics for code development • HPC hardware & architectures • Parallel computing • MPI • OpenMP • Distributed & grid computing • Algorithms • Modeling & simulation • Programming, debugging, optimization • Tools & libraries • PETSc • Globus • Etc. • Data considerations • Parallel I/O • Etc. • Scaling • Multi-core architecture optimization and details • Shared memory parallel programming (OpenMP and beyond) • Parallel programming languages • Tricks • Visualization • Collaboration • Scalable computing • Operational issues

  23. Topics for code dev: applications • Computational physics • Computational chemistry • Bioinformatics • Computational fluid dynamics • Computational atmospheric science • Etc.

  24. Topics for user applications • HPC Application packages • NWCHEM, etc. • Science gateways & resources • Data considerations • Data grids • Parallel filesystems • Data analysis/post processing • Visualization • Operational issues • Collaboration

  25. Developer & user topics HPC HW & Arch Algorithms Scalable computing Applications physics, chem,... Parallel computing Modeling & simulation Tricks Dev. Dist. & grid computing Programming, debug, opt Tools & libraries Data considerations Visualization Operational issues Collaboration User HPC App packages Science gateways Data analysis Post processing

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