HPC University Requirements Analysis Team Training Analysis Summary Meeting at PSC September 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 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

HPC University Educational Roadmap You are here

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

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

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

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

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

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

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

EPIC Concept map: CSE Program

EPIC Concept map: Databases

EPIC Concept map: Numerical analysis

EPIC Concept map: Comp physics

Ralph Regula School of Computational Science Course Title and NumberCredit Selected Topics in CS Programming & Algorithms4 Special Topics Intro to Modeling and Simulation Part 12 Special Topics Intro to Modeling and Simulation Part 22 Computational physics4 Introduction to Modeling and Simulation3 Bioinformatics3 Parallel and Distributed Computing3 Computational Physics3 Computational Thinking in Context (Prog and Algorithms)4 Computational Chemistry3 Optimization5 Parallel Programming3 Differential Equations Using Computation, MATH2996

Concept map for scientific visualization

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

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

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

HPC University Educational Roadmap You are here Code Development User Applications

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

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

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

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