DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Understanding the landscape of scientific software used on high-performance computing platforms

Abstract

Scientific discovery increasingly relies on computation through simulations, analytics, and machine and deep learning. Of these, simulations on high-performance computing (HPC) platforms have been the cornerstone of scientific computing for more than two decades. However, the development of simulation software has, in general, occurred through accretion, with a few exceptions. With an increase in scientific understanding, models have become more complex, rendering an accretion mode untenable to the point where software productivity and sustainability have become active concerns in scientific computing. In this survey paper, we examine a modest set of HPC scientific simulation applications that are already using cutting-edge HPC platforms. Several have been in existence for a decade or more. Our objective in this survey is twofold: first, to understand the landscape of scientific computing on HPC platforms in order to distill the currently scattered knowledge about software practices that have helped both developer and software productivity, and second, to understand the kind of tools and methodologies that need attention for continued productivity.

Authors:
 [1];  [2];  [3]; ORCiD logo [1]
  1. Division of Mathematics and Computer Science, Argonne National Laboratory, Lemont, IL, USA
  2. Department of Computer Science, California State University, Fullerton, Fullerton, CA, USA
  3. Department of Computer and Information Science, University of Oregon, Eugene, OR, USA
Publication Date:
Research Org.:
Argonne National Laboratory (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1582735
Alternate Identifier(s):
OSTI ID: 1774616
Grant/Contract Number:  
AC02-06CH11357; 17-SC-20-SC
Resource Type:
Published Article
Journal Name:
International Journal of High Performance Computing Applications
Additional Journal Information:
Journal Name: International Journal of High Performance Computing Applications Journal Volume: 34 Journal Issue: 4; Journal ID: ISSN 1094-3420
Publisher:
SAGE Publications
Country of Publication:
United States
Language:
English
Subject:
97 MATHEMATICS AND COMPUTING; community code; computational software; software engineering; software productivity

Citation Formats

Grannan, A., Sood, K., Norris, B., and Dubey, A. Understanding the landscape of scientific software used on high-performance computing platforms. United States: N. p., 2020. Web. doi:10.1177/1094342019899451.
Grannan, A., Sood, K., Norris, B., & Dubey, A. Understanding the landscape of scientific software used on high-performance computing platforms. United States. https://doi.org/10.1177/1094342019899451
Grannan, A., Sood, K., Norris, B., and Dubey, A. Tue . "Understanding the landscape of scientific software used on high-performance computing platforms". United States. https://doi.org/10.1177/1094342019899451.
@article{osti_1582735,
title = {Understanding the landscape of scientific software used on high-performance computing platforms},
author = {Grannan, A. and Sood, K. and Norris, B. and Dubey, A.},
abstractNote = {Scientific discovery increasingly relies on computation through simulations, analytics, and machine and deep learning. Of these, simulations on high-performance computing (HPC) platforms have been the cornerstone of scientific computing for more than two decades. However, the development of simulation software has, in general, occurred through accretion, with a few exceptions. With an increase in scientific understanding, models have become more complex, rendering an accretion mode untenable to the point where software productivity and sustainability have become active concerns in scientific computing. In this survey paper, we examine a modest set of HPC scientific simulation applications that are already using cutting-edge HPC platforms. Several have been in existence for a decade or more. Our objective in this survey is twofold: first, to understand the landscape of scientific computing on HPC platforms in order to distill the currently scattered knowledge about software practices that have helped both developer and software productivity, and second, to understand the kind of tools and methodologies that need attention for continued productivity.},
doi = {10.1177/1094342019899451},
journal = {International Journal of High Performance Computing Applications},
number = 4,
volume = 34,
place = {United States},
year = {Tue Jan 14 00:00:00 EST 2020},
month = {Tue Jan 14 00:00:00 EST 2020}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.1177/1094342019899451

Citation Metrics:
Cited by: 5 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Evolution of FLASH, a multi-physics scientific simulation code for high-performance computing
journal, October 2013

  • Dubey, Anshu; Antypas, Katie; Calder, Alan C.
  • The International Journal of High Performance Computing Applications, Vol. 28, Issue 2
  • DOI: 10.1177/1094342013505656

A Convective Trigger for Supernova Explosions
journal, November 1993

  • Burrows, Adam; Fryxell, Burce A.
  • The Astrophysical Journal, Vol. 418
  • DOI: 10.1086/187109

FLASH: An Adaptive Mesh Hydrodynamics Code for Modeling Astrophysical Thermonuclear Flashes
journal, November 2000

  • Fryxell, B.; Olson, K.; Ricker, P.
  • The Astrophysical Journal Supplement Series, Vol. 131, Issue 1
  • DOI: 10.1086/317361

Community Organizations: Changing the Culture in Which Research Software Is Developed and Sustained
journal, March 2019

  • Katz, Daniel S.; McInnes, Lois Curfman; Bernholdt, David E.
  • Computing in Science & Engineering, Vol. 21, Issue 2
  • DOI: 10.1109/MCSE.2018.2883051

Multiphysics simulations: Challenges and opportunities
journal, February 2013

  • Keyes, David E.; McInnes, Lois C.; Woodward, Carol
  • The International Journal of High Performance Computing Applications, Vol. 27, Issue 1
  • DOI: 10.1177/1094342012468181

Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995


From Physics Model to Results: An Optimizing Framework for Cross-Architecture Code Generation
journal, January 2013

  • Blazewicz, Marek; Hinder, Ian; Koppelman, David M.
  • Scientific Programming, Vol. 21, Issue 1-2
  • DOI: 10.1155/2013/167841

Scalable molecular dynamics with NAMD
journal, January 2005

  • Phillips, James C.; Braun, Rosemary; Wang, Wei
  • Journal of Computational Chemistry, Vol. 26, Issue 16, p. 1781-1802
  • DOI: 10.1002/jcc.20289