ABSTRACT

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

chapter 1|16 pages

Portable Methodologies for Energy Optimization on Large-Scale Power-Constrained Systems

ByKevin J. Barker, Darren J. Kerbyson

chapter 2|34 pages

Performance Analysis and Debugging Tools at Scale

ByScott Parker, John Mellor-Crummey, Dong H. Ahn, Heike Jagode, Holger Brunst, Sameer Shende, Allen D. Malony, David DelSignore, Ronny Tschüter, Ralph Castain, Kevin Harms, Philip Carns, Ray Loy, Kalyan Kumaran

chapter 3|44 pages

Exascale Challenges in Numerical Linear and Multilinear Algebras

ByDmitry I. Lyakh, Wayne Joubert

chapter 5|26 pages

NAMD: Scalable Molecular Dynamics Based on the Charm++ Parallel Runtime System

ByBilge Acun, Ronak Buch, Laxmikant Kale, James C. Phillips

chapter 7|14 pages

On Preparing the Super Instruction Architecture and Aces4 for Future Computer Systems

ByJason Byrd, Rodney Bartlett, Beverly A. Sanders

chapter 8|22 pages

Transitioning NWChem to the Next Generation of Manycore Machines

ByEric J. Bylaska, Edoardo Aprà, Karol Kowalski, Mathias Jacquelin, Wibe A. de Jong, Abhinav Vishnu, Bruce Palmer, Jeff Daily, Tjerk P. Straatsma, Jeff R. Hammond, Michael Klemm

chapter 9|20 pages

Exascale Programming Approaches for Accelerated Climate Modeling for Energy

ByMatthew R. Norman, Azamat Mametjanov, Mark Taylor

chapter 10|24 pages

Preparing the Community Earth System Model for Exascale Computing

ByJohn M. Dennis, Christopher Kerr, Allison H. Baker, Brian Dobbins, Kevin Paul, Richard Mills, Sheri Mickelson, Youngsung Kim, Raghu Kumar

chapter 11|26 pages

Large Eddy Simulation of Reacting Flow Physics and Combustion

ByJoseph C. Oefelein, Ramanan Sankaran

chapter 12|22 pages

S3D-Legion

An Exascale Software for Direct Numerical Simulation of Turbulent Combustion with Complex Multicomponent Chemistry
BySean Treichler, Michael Bauer, Ankit Bhagatwala, Giulio Borghesi, Ramanan Sankaran, Hemanth Kolla, Patrick S. McCormick, Elliott Slaughter, Wonchan Lee, Alex Aiken, Jacqueline Chen

chapter 13|28 pages

Data and Workflow Management for Exascale Global Adjoint Tomography

ByMatthieu Lefebvre, Yangkang Chen, Wenjie Lei, David Luet, Youyi Ruan, Ebru Bozdağ, Judith Hill, Dimitri Komatitsch, Lion Krischer, Daniel Peter, Norbert Podhorszki, James Smith, Jeroen Tromp

chapter 14|12 pages

Scalable Structured Adaptive Mesh Refinement with Complex Geometry

ByBrian Van Straalen, David Trebotich, Andrey Ovsyannikov, Daniel T. Graves

chapter 15|26 pages

Extreme Scale Unstructured Adaptive CFD for Aerodynamic Flow Control

ByKenneth E. Jansen, Michel Rasquin, Jed Brown, Cameron Smith, Mark S. Shephard, Chris Carothers

chapter 16|30 pages

Lattice Quantum Chromodynamics and Chroma

ByBálint Joó, Robert G. Edwards, Frank T. Winter

chapter 17|34 pages

PIC Codes on the Road to Exascale Architectures

ByHenri Vincenti, Mathieu Lobet, Remi Lehe, Jean-Luc Vay, Jack Deslippe

chapter 18|22 pages

Extreme-Scale De Novo Genome Assembly

ByEvangelos Georganas, Steven Hofmeyr, Leonid Oliker, Rob Egan, Daniel Rokhsar, Aydin Buluc, Katherine Yelick

chapter 19|18 pages

Exascale Scientific Applications

Programming Approaches for Scalability, Performance, and Portability: KKRnano
ByPaul F. Baumeister, Marcel Bornemann, Dirk Pleiter, Rudolf Zeller

chapter 20|12 pages

Real-Space Multiple-Scattering Theory and Its Applications at Exascale

ByMarkus Eisenbach, Yang Wang

chapter 21|20 pages

Development of QMCPACK for Exascale Scientific Computing

ByAnouar Benali, David M. Ceperley, Eduardo D'Azevedo, Mark Dewing, Paul R. C. Kent, Jeongnim Kim, Jaron T. Krogel, Ying Wai Li, Ye Luo, Tyler McDaniel, Miguel A. Morales, Amrita Mathuriya, Luke Shulenburger, Norm M. Tubman

chapter 22|26 pages

Preparing an Excited-State Materials Application for Exascale

ByJack Deslippe, Felipe H. da Jornada, Derek Vigil-Fowler, Taylor Barnes, Thorsten Kurth, Steven G. Louie

chapter 23|22 pages

Global Gyrokinetic Particle-in-Cell Simulation

ByWilliam Tang, Zhihong Lin

chapter 24|24 pages

The Fusion Code XGC

Enabling Kinetic Study of Multiscale Edge Turbulent Transport in ITER
ByEduardo D’Azevedo, Stephen Abbott, Tuomas Koskela, Patrick Worley, Seung-Hoe Ku, Stephane Ethier, Eisung Yoon, Mark S. Shephard, Robert Hager, Jianying Lang, Jong Choi, Norbert Podhorszki, Scott Klasky, Manish Parashar, Choong-Seock Chang