Colina Coray - Introduction to scientific and technical computing

Introduction to

SCIENTIFIC AND TECHNICAL COMPUTING

Introduction to

SCIENTIFIC AND TECHNICAL COMPUTING

Edited by

FRANK T. WILLMORE ERIC JANKOWSKI CORAY COLINA

CRC Press

Taylor & Francis Group

6000 Broken Sound Parkway NW, Suite 300

Boca Raton, FL 33487-2742

2017 by Taylor & Francis Group, LLC

CRC Press is an imprint of Taylor & Francis Group, an Informa business

No claim to original U.S. Government works

Printed on acid-free paper

Version Date: 20160525

International Standard Book Number-13: 978-1-4987-4504-8 (Paperback)

This book contains information obtained from authentic and highly regarded sources. Reasonable efforts have been made to publish reliable data and information, but the author and publisher cannot assume responsibility for the validity of all materials or the consequences of their use. The authors and publishers have attempted to trace the copyright holders of all material reproduced in this publication and apologize to copyright holders if permission to publish in this form has not been obtained. If any copyright material has not been acknowledged please write and let us know so we may rectify in any future reprint.

Except as permitted under U.S. Copyright Law, no part of this book may be reprinted, reproduced, transmitted, or utilized in any form by any electronic, mechanical, or other means, now known or hereafter invented, including photocopying, microfilming, and recording, or in any information storage or retrieval system, without written permission from the publishers.

For permission to photocopy or use material electronically from this work, please access www.copyright.com (http://www.copyright.com/) or contact the Copyright Clearance Center, Inc. (CCC), 222 Rosewood Drive, Danvers, MA 01923, 978-750-8400. CCC is a not-for-profit organization that provides licenses and registration for a variety of users. For organizations that have been granted a photocopy license by the CCC, a separate system of payment has been arranged.

Trademark Notice: Product or corporate names may be trademarks or registered trademarks, and are used only for identification and explanation without intent to infringe.

Library of Congress Cataloging-in-Publication Data

Names: Willmore, Frank T., author. | Jankowski, Eric, author. | Colina, Coray, author.

Title: Introduction to scientific and technical computing / Frank T. Willmore, Eric Jankowski, and Coray Colina.

Description: Boca Raton : Taylor & Francis, CRC press, 2017. | Includes bibliographical references and index.

Identifiers: LCCN 2016006492 | ISBN 9781498745048 (alk. paper)

Subjects: LCSH: Engineering--Data processing. | Science--Data processing. | Research--Data processing.

Classification: LCC TA345 .W545 2017 | DDC 502.85--dc23

LC record available at http://lccn.loc.gov/2016006492

Visit the Taylor & Francis Web site at
http://www.taylorandfrancis.com

and the CRC Press Web site at
http://www.crcpress.com

Contents

Erik E. Santiso

Frank T. Willmore

Chris Ertel

Erik E. Santiso

Frank T. Willmore

Frank T. Willmore

Frank T. Willmore

Ryan L. Marson and Eric Jankowski

Brian C. Barnes and Michael S. Sellers

Charles Lena

Todd Evans

Jerome Vienne

Yaakoub El Khamra

Frank T. Willmore

Victor Eijkhout

nan enocak and Haoqiang Jin

Paul Kwiatkowski

Christopher R. Iacovella, Christoph Klein, Janos Sallai, and Ahmed E. Ismail

Paul Saxe

In the relatively brief history of electronic computersroughly seven decadeswe have seen exponential increases in capability and reductions in cost and size, enabled by tremendous advances in technology. These exponential rates of change in capability and cost-efficiency produced the PC revolution, and now the post-PC revolution of smartphones and other smart mobile devices, and are now driving us toward an Internet of Things in which computing devices of all types will be ever-present in our homes, cities, transportation, and perhaps even clothes and bodies. It is easy to understand how computing could now be taken for granted. Computing devices are now pervasive; they are not only on our desks and in our laps, but in our cars and appliances, in our pockets, and even on our wrists. Most people interact with computers daily, hourly, or even constantly for enjoyment or for productivity, without ever really pausing to wonder how they work. In fact, the term computer isnt even applied generally to most of the computers in our lives. This is perfectly fine, for the most part. However, computers are also important instruments of science and engineering, necessary for helping us make new discoveries and innovations. For scientists, engineers, and other technical professionals in universities, labs, and companies, computers are increasingly powerful tools for research and development (R&D). Sometimes, very powerful computersoften called supercomputersmake headlines for their role in enabling groundbreaking research. Mostly, however, scientific computing systems are out of the public awareness, even more invisible than the pervasive devices we use daily.

The tremendous success of computing in supporting our businesses, running our infrastructure, and enriching our lives has created a huge demand for computing professionals in companies that provide these products and services. The business and consumer markets need experts in cloud computing, data analytics, web services, mobile applications, devices, networking, and so on. The explosion in business- and consumer-focused computing during the past two decadessince the World Wide Web made computing access desirable to everyonehas dominated the market for programmers, and thus changed the focus on computer science programs. The days of scientific computing skills and technologies being the foundation of computer science curricula are long gone, even though computing is also more important than ever in science and engineering. The majority of computer science curricula has understandably evolved with markets for computing technologies. In 2016, essentially all college and graduate students can take courses for programing in Java or for understanding web services, but few can take science-focused programming classes to learn the new version of Fortran or how to use C/C++ for scientific applications. Fewer still can take classes to learn how to use OpenMP and MPI to create high-performance scientific and engineering applications that run on parallel computing systems.

For these reasons, I created and started teaching a course on parallel computing for scientists and engineers when I worked at the San Diego Supercomputer Center (SDSC) in the late 1990s, and taught it at both the University of California, San Diego (UCSD) and SDSU. The class was based on a 2 to 3 day workshop we offered to SDSC users, most of whom were faculty and postdocs who needed supercomputers in their research but had no formal education on how to use them. Shortly after I founded the Texas Advanced Computing Center (TACC) at The University of Texas (UT) in 2001, we started teaching a similar class at UTand then discovered the need for additional, more basic scientific computing classes on programing in Fortran and C, performance optimization, visualization, data management, and other scientific computing skills. At TACC, we were at the forefront of computational science, and we volunteered our time to share our expertise by teaching classes so students could learn these skills, which were not addressed by the computer science curriculum. Our scientific computing curriculum courses were electives for students, but they increased in popularity as students in science and engineering programs at UT realized the need for such skills and understanding to pursue their degrees, especially in graduate research. The classes filled a gap in the curriculum for future scientists and engineers in training, and our course slides filled the gap normally addressed by textbooks.