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Toward Community Software Ecosystems for High-Performance Computational Science

Lois Curfman McInnes
2018 Figshare  
As we leverage unprecedented high-performance computing resources to work toward predictive science, software complexity is increasing due to multiphysics and multiscale modeling, the coupling of simulations  ...  as needed by the DOE Exascale Computing Project.  ...  Software ecosystems: Lessons learned • Working toward shared understanding of issues and perspectives is essential … and takes time.  ... 
doi:10.6084/m9.figshare.5959714.v1 fatcat:oipc3m5sajeppbwd7eka7nfkc4

Enabling particle applications for exascale computing platforms

Susan M Mniszewski, James Belak, Jean-Luc Fattebert, Christian FA Negre, Stuart R Slattery, Adetokunbo A Adedoyin, Robert F Bird, Choongseok Chang, Guangye Chen, Stéphane Ethier, Shane Fogerty, Salman Habib (+12 others)
2021 The international journal of high performance computing applications  
Success is measured by identifiable "lessons learned" that are translated either directly into parent production application codes or into libraries, with demonstrated performance and/or productivity improvement  ...  The Exascale Computing Project (ECP) is invested in co-design to assure that key applications are ready for exascale computing.  ...  Acknowledgements This work was performed as part of the Co-design Center for Particle Applications, supported by the Exascale Computing Project This paper describes objective technical results and analysis  ... 
doi:10.1177/10943420211022829 fatcat:7goiighkmjgjnosvzjubskjplq

How a Community Software Ecosystem Perspective Helps to Advance Science Goals in the Exascale Computing Project [article]

Lois Curfman McInnes
2021 figshare.com  
A key lesson learned is the need for close collaboration between teams developing applications and reusable software technologies, as well as the need for crosscutting strategies to increase developer  ...  Exascale Computing Project (ECP) are working toward scientific advances on forthcoming exascale platforms, across a diverse suite of applications in chemistry, materials, energy, Earth and space science  ...  ECP applications rely on ST products across all technical areas 24 ECP applications: National security, energy, Earth systems, economic security, materials, data 6 co-design centers: machine learning  ... 
doi:10.6084/m9.figshare.14120930.v2 fatcat:erhhkvll55gxjddlsolwhvjrki

How a Community Software Ecosystem Perspective Helps to Advance Science Goals in the Exascale Computing Project [article]

Lois Curfman McInnes
2021 figshare.com  
A key lesson learned is the need for close collaboration between teams developing applications and reusable software technologies, as well as the need for crosscutting strategies to increase developer  ...  Exascale Computing Project (ECP) are working toward scientific advances on forthcoming exascale platforms, across a diverse suite of applications in chemistry, materials, energy, Earth and space science  ...  -Tackling the Complex Task of Software Deployment and Continuous Integration at Facilities -Optimizing Math Libraries to Prepare Applications for Exascale Computing https://exascaleproject.org  ... 
doi:10.6084/m9.figshare.14120930.v1 fatcat:gnfherkpivcdhefriq6yv6jyje

CSE Software Ecosystems: Critical Instruments of Scientific Discovery

Lois Curfman McInnes, Michael Heroux, J. David Moulton, David Bernholdt, Xiaoye Li, Tim Scheibe, Ulrike Meier Yang, And All IDEAS Project Members
2017 Figshare  
New architectures require fundamental algorithm and software refactoring, while at the same time enabling new multiscale and multiphysics modeling, simulation, and analysis.This presentation will introduce  ...  a foundation of a community CSE software ecosystem, use these best practices and software to achieve science advances (e.g., in subsurface flow with hydrological and biogeochemical recycling), and engage  ...  Approach Impact on Applications & Programs Extreme-scale Science Applications Domain component interfaces • Data mediator interactions. • Hierarchical organization. • Multiscale/multiphysics coupling  ... 
doi:10.6084/m9.figshare.4708543.v2 fatcat:vxh5hbxnobf45h3kgn45ougef4

An introduction to the xSDK, a community of diverse numerical HPC software packages [article]

Ulrike Yang, XSDK Developers
2019 Figshare  
We also provide some lessons learned by member package software developers on how to achieve xSDK compatibility as well as on the use of the xSDK in applications.  ...  HPC community—that provide the building blocks, tools, models, processes, and related artifacts for rapid and efficient development of high-quality applications.  ...  Objectives • Data mediator interactions. • Hierarchical organization. • Multiscale/multiphysics coupling.  ... 
doi:10.6084/m9.figshare.7779452 fatcat:5yf35t4nyjailptpdtgdk2lboy

Using DOE Math Libraries: Introducing the xSDK [article]

Lois Curfman McInnes, Jim Willenbring, Ulrike Meier Yang, All XSDK Developers
2018 Figshare  
on capabilities and usage of these libraries as needed by ECP applications.  ...  We will describe the release process and demonstrate the use of the xSDK in application codes.  ...  Department of Energy Office of Science, Office of Advanced Scientific Computing Research (ASCR), and by the Exascale Computing Project (17-SC-20-SC), a collaborative effort of the U.S.  ... 
doi:10.6084/m9.figshare.6015977.v1 fatcat:4fn4sy5dbbbkzhzym57dtecu3m

The International Exascale Software Project roadmap

Jack Dongarra, Pete Beckman, Terry Moore, Patrick Aerts, Giovanni Aloisio, Jean-Claude Andre, David Barkai, Jean-Yves Berthou, Taisuke Boku, Bertrand Braunschweig, Franck Cappello, Barbara Chapman (+53 others)
2011 The international journal of high performance computing applications  
, medium-term, and long-term needs of applications that are expected to use them.  ...  In developing a plan for producing a new software infrastructure capable of supporting exascale applications, we charted a path that moves through the following sequence of objectives: 1.  ...  application domain, i.e., where we expect the major challenges will be for that domain.  ... 
doi:10.1177/1094342010391989 fatcat:twdszcjfxraijpsdcdacvpp6vm

Toward Exascale Resilience: 2014 update

2014 Supercomputing Frontiers and Innovations  
Despite this progress, the exascale resilience problem is not solved, and the community is still facing the difficult challenge of ensuring that exascale applications complete and generate correct results  ...  This paper surveys what the community has learned in the past five years and summarizes the research problems still considered critical by the HPC community.  ...  , and perform publicly and display publicly, by or on behalf of the Government.  ... 
doi:10.14529/jsfi140101 fatcat:c5vm7qckzbcetbgpwaodtrdzw4

CSE Software Ecosystems: Critical Instruments of Scientific Discovery [article]

Lois Curfman McInnes, Michael Heroux, J. David Moulton, David Bernholdt, Xiaoye Li, Tim Scheibe, Ulrike Meier Yang, And All IDEAS Project Members
2017 Figshare  
New architectures require fundamental algorithm and software refactoring, while at the same time enabling new multiscale and multiphysics modeling, simulation, and analysis.This presentation will introduce  ...  a foundation of a community CSE software ecosystem, use these best practices and software to achieve science advances (e.g., in subsurface flow with hydrological and biogeochemical recycling), and engage  ...  Multiphysics Application C Application A Application B February 2017 also Linux, Mac OS X functionality on behalf of A at ALCF, NERSC, OLCF, A can use B to provide Tested on key machines Notation: A B:  ... 
doi:10.6084/m9.figshare.4708543.v1 fatcat:ycqucgcayngz3bpwyzj5qq3tpy

Big–deep–smart data in imaging for guiding materials design

Sergei V. Kalinin, Bobby G. Sumpter, Richard K. Archibald
2015 Nature Materials  
This approach can be transformative with exascale computing capacity.  ...  obtained from the LAMMPS molecular dynamics and LULESH shock hydrodynamics applications.  ...  In this paper we report experiences and lessons learned from this process and describe how users are currently making use of computational accelerators on Titan.  ... 
doi:10.1038/nmat4395 pmid:26395941 fatcat:4tplfahj4reilnl6dwgbspgvaa

Experience Report: Refactoring the Mesh Interface in FLASH, a Multiphysics Software

Jared O'Neal, Klaus Weide, Anshu Dubey
2018 Figshare  
p.p1 {margin: 0.0px 0.0px 0.0px 0.0px; font: 11.0px Menlo; color: #000000; background-color: #ffffff} span.s1 {font-variant-ligatures: no-common-ligatures} FLASH is a highly-configurable multiphysics software  ...  designed for solving a large class of problems that involve fluid flows and need adaptive mesh refinement (AMR).  ...  , and perform publicly and display publicly, by or on behalf of the Government.  ... 
doi:10.6084/m9.figshare.7093199.v1 fatcat:sfgq7v7fjbexbbmjg6oc77rp7e

Performance Analysis, Design Considerations, and Applications of Extreme-Scale In Situ Infrastructures

Utkarsh Ayachit, Andrew Bauer, Earl P. N. Duque, Greg Eisenhauer, Nicola Ferrier, Junmin Gu, Kenneth E. Jansen, Burlen Loring, Zarija Lukic, Suresh Menon, Dmitriy Morozov, Patrick O'Leary (+9 others)
2016 SC16: International Conference for High Performance Computing, Networking, Storage and Analysis  
Discussion and Lesson Learned The miniapplication, as a low-cost proxy for a simulation, proved to be a highly useful approach for studying the runtime/memory impact of in situ methods and infrastructures  ...  Science Application Examples In the subsections that follow, we present results showing coupling three science application codes with the SENSEI in situ adaptor, and thence to in situ infrastructures.  ... 
doi:10.1109/sc.2016.78 dblp:conf/sc/AyachitBDEFGJLL16 fatcat:pgvyieeb7ba4hpwsxdneomkl7q

Community Organizations: Changing the Culture in Which Research Software Is Developed and Sustained

Daniel S. Katz, Lois Curfman McInnes, David E. Bernholdt, Abigail Cabunoc Mayes, Neil P. Chue Hong, Jonah Duckles, Sandra Gesing, Michael A. Heroux, Simon Hettrick, Rafael C. Jimenez, Marlon Pierce, Belinda Weaver (+1 others)
2019 Computing in science & engineering (Print)  
Moreover, challenges in scientific software are expanding due to disruptive changes in computer hardware, increasing scale and complexity of data, and demands for more complex simulations involving multiphysics  ...  , and sustainability.  ...  IDEAS, BSSw, and xSDK acknowledge support from the Exascale Computing Project (17-SC-20-SC), a collaborative effort of the U.S.  ... 
doi:10.1109/mcse.2018.2883051 fatcat:jmemakin4bbtbb3sm2wbkfnlha

Report of the HPC Correctness Summit, Jan 25--26, 2017, Washington, DC [article]

Ganesh Gopalakrishnan and Paul D. Hovland and Costin Iancu and Sriram Krishnamoorthy and Ignacio Laguna and Richard A. Lethin and Koushik Sen and Stephen F. Siegel and Armando Solar-Lezama
2017 arXiv   pre-print
and sheer system scale.  ...  Maintaining leadership in HPC requires the ability to support simulations at large scales and fidelity.  ...  These measures could begin as modest as ensuring the capture and sharing of bugs and their fixes, and in general, incorporating lessons from Empirical Software Engineering [85] . • Learn from other communities  ... 
arXiv:1705.07478v1 fatcat:2rebouk2tvbqhcfthfhz5abd7i
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