Exascale Scientific Applications

From the Foreword: "The authors of the chapters in this book are the pioneers who will explore the exascale frontier. The path forward will not be easy... These authors, along with their colleagues who will produce these powerful computer systems will, with dedication and determination, overcome the scalability problem, discover the new algorithms needed to achieve exascale performance for the broad range of applications that they represent, and create the new tools needed to support the development of scalable and portable science and engineering applications. Although the focus is on exascale computers, the benefits will permeate all of science and engineering because the technologies developed for the exascale computers of tomorrow will also power the petascale servers and terascale workstations of tomorrow. These affordable computing capabilities will empower scientists and engineers everywhere." - Thom H. Dunning, Jr., Pacific Northwest National Laboratory and University of Washington, Seattle, Washington, USA "This comprehensive summary of applications targeting Exascale at the three DoE labs is a must read." - Rio Yokota, Tokyo Institute of Technology, Tokyo, Japan "Numerical simulation is now a need in many fields of science, technology, and industry. The complexity of the simulated systems coupled with the massive use of data makes HPC essential to move towards predictive simulations. Advances in computer architecture have so far permitted scientific advances, but at the cost of continually adapting algorithms and applications. The next technological breakthroughs force us to rethink the applications by taking energy consumption into account. These profound modifications require not only anticipation and sharing but also a paradigm shift in application design to ensure the sustainability of developments by guaranteeing a certain independence of the applications to the profound modifications of the architectures: it is the passage from optimal performance to the portability of performance. It is the challenge of this book to demonstrate by example the approach that one can adopt for the development of applications offering performance portability in spite of the profound changes of the computing architectures." - Christophe Calvin, CEA, Fundamental Research Division, Saclay, France "Three editors, one from each of the High Performance Computer Centers at Lawrence Berkeley, Argonne, and Oak Ridge National Laboratories, have compiled a very useful set of chapters aimed at describing software developments for the next generation exa-scale computers. Such a book is needed for scientists and engineers to see where the field is going and how they will be able to exploit such architectures for their own work. The book will also benefit students as it provides insights into how to develop software for such computer architectures. Overall, this book fills an important need in showing how to design and implement algorithms for exa-scale architectures which are heterogeneous and have unique memory systems. The book discusses issues with developing user codes for these architectures and how to address these issues including actual coding examples.' - Dr. David A. Dixon, Robert Ramsay Chair, The University of Alabama, Tuscaloosa, Alabama, USA

Tjerk P. Straatsma, Katerina B. Antypas, Timothy J. Williams

1. Portable Methodologies for Energy Optimization on Large-Scale Power-Constrained Systems 2. Performance Analysis and Debugging Tools at Scale 3. Exascale Challenges in Numerical Linear and Multilinear Algebras 4. Exposing Hierarchical Parallelism in the FLASH Code for Supernova Simulation on Summit and Other Architectures 5. NAMD: Scalable Molecular Dynamics Based on the Charm++ Parallel Runtime System 6. Developments in Computer Architecture and the Birth and Growth of Computational Chemistry 7. On Preparing the Super Instruction Architecture and Aces4 for Future Computer Systems 8. Transitioning NWChem to the Next Generation of Manycore Machines 9. Exascale Programming Approaches for Accelerated Climate Modeling for Energy 10. Preparing the Community Earth System Model for Exascale Computing 11. Large Eddy Simulation of Reacting Flow Physics and Combustion 12. S3D-Legion: An Exascale Software for Direct Numerical Simulation of Turbulent Combustion with Complex Multicomponent Chemistry 13. Data and Work_ow Management for Exascale Global Adjoint Tomography 14. Scalable Structured Adaptive Mesh Refinement with Complex Geometry 15. Extreme Scale Unstructured Adaptive CFD for Aerodynamic Flow Control 16. Lattice Quantum Chromodynamics and Chroma 17. PIC Codes on the Road to Exascale Architectures 18. Extreme-Scale De Novo Genome Assembly 19. Exascale Scientific Applications: Programming Approaches for Scalability, Performance, and Portability: KKRnano 20. Real-Space Multiple-Scattering Theory and Its Applications at Exascale 21 Development of QMCPACK for Exascale Scientific Computing 22. Preparing an Excited-State Materials Application for Exascale 23. Global Gyrokinetic Particle-in-Cell Simulation 24. The Fusion Code XGC: Enabling Kinetic Study of Multiscale Edge Turbulent Transport in ITER