Proceedings ArticleDOI
The Spack package manager: bringing order to HPC software chaos
Todd Gamblin,Matthew Legendre,Michael R. Collette,Gregory L. Lee,Adam Moody,Bronis R. de Supinski,Scott Futral +6 more
- pp 40
TLDR
This work introduces Spack, a novel, recursive specification syntax to invoke parametric builds of packages and dependencies and shows through real-world use cases that Spack supports diverse and demanding applications, bringing order to HPC software chaos.Abstract:
Large HPC centers spend considerable time supporting software for thousands of users, but the complexity of HPC software is quickly outpacing the capabilities of existing software management tools. Scientific applications require specific versions of compilers, MPI, and other dependency libraries, so using a single, standard software stack is infeasible. However, managing many configurations is difficult because the configuration space is combinatorial in size. We introduce Spack, a tool used at Lawrence Livermore National Laboratory to manage this complexity. Spack provides a novel, recursive specification syntax to invoke parametric builds of packages and dependencies. It allows any number of builds to coexist on the same system, and it ensures that installed packages can find their dependencies, regardless of the environment. We show through real-world use cases that Spack supports diverse and demanding applications, bringing order to HPC software chaos.read more
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Journal ArticleDOI
The Abinit project: Impact, environment and recent developments
Xavier Gonze,Bernard Amadon,Gabriel Antonius,Frédéric Arnardi,Lucas Baguet,Lucas Baguet,Jean-Michel Beuken,Jordan Bieder,François Bottin,J. Bouchet,Eric Bousquet,Nils Brouwer,Fabien Bruneval,Guillaume Brunin,Théo Cavignac,Jean-Baptiste Charraud,Wei Chen,Michel Côté,Stefaan Cottenier,Jules Denier,Grégory Geneste,Philippe Ghosez,Matteo Giantomassi,Yannick Gillet,Olivier Gingras,D. R. Hamann,Geoffroy Hautier,Xu He,Nicole Helbig,Natalie Holzwarth,Yongchao Jia,F. Jollet,William Lafargue-Dit-Hauret,Kurt Lejaeghere,Miguel A. L. Marques,Alexandre Martin,Cyril Martins,Henrique Pereira Coutada Miranda,Francesco Naccarato,Kristin A. Persson,Kristin A. Persson,Guido Petretto,Valentin Planes,Yann Pouillon,Sergei Prokhorenko,Fabio Ricci,Gian-Marco Rignanese,Alessandra Romero,Michael Marcus Schmitt,Marc Torrent,Michiel van Setten,Michiel van Setten,Benoit Van Troeye,Matthieu J. Verstraete,G. Zérah,Josef W. Zwanziger +55 more
TL;DR: An analysis of the impact that Abinit has had, through for example the bibliometric indicators of the 2009 publication, and the new capabilities of abinit that have been implemented during the last three years are covered, complementing a recent update of the2009 article published in 2016.
Journal ArticleDOI
The deal.II finite element library: Design, features, and insights
Daniel Arndt,Wolfgang Bangerth,Denis Davydov,Timo Heister,Luca Heltai,Martin Kronbichler,Matthias Maier,Jean-Paul Pelteret,Bruno Turcksin,David Wells +9 more
TL;DR: The primary design considerations of deal.II are outlined and some of the technical and social challenges and lessons learned in running a large community software project over the course of two decades are discussed.
Journal ArticleDOI
Autotuning in High-Performance Computing Applications
Prasanna Balaprakash,Jack Dongarra,Todd Gamblin,Mary Hall,Jeffrey K. Hollingsworth,Boyana Norris,Richard Vuduc +6 more
TL;DR: If autotuning is to be widely used in the HPC community, researchers must address the software engineering challenges, manage configuration overheads, and continue to demonstrate significant performance gains and portability across architectures.
Proceedings ArticleDOI
A massively parallel infrastructure for adaptive multiscale simulations: modeling RAS initiation pathway for cancer
Francesco Di Natale,Harsh Bhatia,Timothy S. Carpenter,Chris Neale,Sara I. L. Kokkila-Schumacher,Tomas Oppelstrup,Liam Stanton,Xiaohua Zhang,Shiv Sundram,Thomas R. W. Scogland,Gautham Dharuman,Michael P. Surh,Yue Yang,Claudia Misale,Lars Schneidenbach,Carlos Costa,Changhoan Kim,Bruce D'Amora,Sandrasegaram Gnanakaran,Dwight V. Nissley,Frederick H. Streitz,Felice C. Lightstone,Peer-Timo Bremer,James N. Glosli,Helgi I. Ingólfsson +24 more
TL;DR: This work introduces a first-of-its-kind, massively parallel Multiscale Machine-Learned Modeling Infrastructure (MuMMI), which couples a macro scale model spanning micrometer length- and millisecond time-scales with a micro scale model employing high-fidelity molecular dynamics simulations.
Journal Article
Large-Eddy and Unsteady RANS Simulations of a Shock-Accelerated Heavy Gas Cylinder
Brandon Morgan,Jeffrey Greenough +1 more
TL;DR: In this paper, large-eddy simulation (LES) and unsteady Reynolds-averaged Navier-Stokes (URANS) approaches were used to simulate the Richtmyer-Meshkov unstable "shock-jet" problem.
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