{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,3]],"date-time":"2026-04-03T15:43:24Z","timestamp":1775231004998,"version":"3.50.1"},"reference-count":62,"publisher":"SAGE Publications","issue":"6","license":[{"start":{"date-parts":[[2022,7,1]],"date-time":"2022-07-01T00:00:00Z","timestamp":1656633600000},"content-version":"vor","delay-in-days":365,"URL":"http:\/\/www.sagepub.com\/licence-information-for-chorus"}],"funder":[{"name":"Exascale Computing Project","award":["17-SC-20-SC"],"award-info":[{"award-number":["17-SC-20-SC"]}]},{"DOI":"10.13039\/100006224","name":"Argonne National Laboratory","doi-asserted-by":"crossref","award":["DE-AC02-06CH11357"],"award-info":[{"award-number":["DE-AC02-06CH11357"]}],"id":[{"id":"10.13039\/100006224","id-type":"DOI","asserted-by":"crossref"}]},{"DOI":"10.13039\/100006227","name":"Lawrence Livermore National Laboratory","doi-asserted-by":"crossref","award":["DE-AC52-07NA27344"],"award-info":[{"award-number":["DE-AC52-07NA27344"]}],"id":[{"id":"10.13039\/100006227","id-type":"DOI","asserted-by":"crossref"}]},{"DOI":"10.13039\/100006228","name":"Oak Ridge National Laboratory","doi-asserted-by":"crossref","award":["DE-AC05-00OR22725"],"award-info":[{"award-number":["DE-AC05-00OR22725"]}],"id":[{"id":"10.13039\/100006228","id-type":"DOI","asserted-by":"crossref"}]},{"DOI":"10.13039\/100011662","name":"Princeton Plasma Physics Laboratory","doi-asserted-by":"crossref","award":["DE-AC02-06CH11357"],"award-info":[{"award-number":["DE-AC02-06CH11357"]}],"id":[{"id":"10.13039\/100011662","id-type":"DOI","asserted-by":"crossref"}]},{"DOI":"10.13039\/100006168","name":"National Nuclear Security Administration","doi-asserted-by":"crossref","award":["89233218NCA000001"],"award-info":[{"award-number":["89233218NCA000001"]}],"id":[{"id":"10.13039\/100006168","id-type":"DOI","asserted-by":"crossref"}]},{"DOI":"10.13039\/100017223","name":"National Energy Research Scientific Computing Center","doi-asserted-by":"crossref","award":["DE-AC05-00OR22725"],"award-info":[{"award-number":["DE-AC05-00OR22725"]}],"id":[{"id":"10.13039\/100017223","id-type":"DOI","asserted-by":"crossref"}]},{"DOI":"10.13039\/100017223","name":"National Energy Research Scientific Computing Center","doi-asserted-by":"crossref","award":["DE-AC02\u201306CH11357"],"award-info":[{"award-number":["DE-AC02\u201306CH11357"]}],"id":[{"id":"10.13039\/100017223","id-type":"DOI","asserted-by":"crossref"}]},{"DOI":"10.13039\/100017223","name":"National Energy Research Scientific Computing Center","doi-asserted-by":"crossref","award":["DEAC02-05CH11231"],"award-info":[{"award-number":["DEAC02-05CH11231"]}],"id":[{"id":"10.13039\/100017223","id-type":"DOI","asserted-by":"crossref"}]}],"content-domain":{"domain":["journals.sagepub.com"],"crossmark-restriction":true},"short-container-title":["The International Journal of High Performance Computing Applications"],"published-print":{"date-parts":[[2021,11]]},"abstract":"<jats:p> The Exascale Computing Project (ECP) is invested in co-design to assure that key applications are ready for exascale computing. Within ECP, the Co-design Center for Particle Applications (CoPA) is addressing challenges faced by particle-based applications across four \u201csub-motifs\u201d: short-range particle\u2013particle interactions (e.g., those which often dominate molecular dynamics (MD) and smoothed particle hydrodynamics (SPH) methods), long-range particle\u2013particle interactions (e.g., electrostatic MD and gravitational N-body), particle-in-cell (PIC) methods, and linear-scaling electronic structure and quantum molecular dynamics (QMD) algorithms. Our crosscutting co-designed technologies fall into two categories: proxy applications (or \u201capps\u201d) and libraries. Proxy apps are vehicles used to evaluate the viability of incorporating various types of algorithms, data structures, and architecture-specific optimizations and the associated trade-offs; examples include ExaMiniMD, CabanaMD, CabanaPIC, and ExaSP2. Libraries are modular instantiations that multiple applications can utilize or be built upon; CoPA has developed the Cabana particle library, PROGRESS\/BML libraries for QMD, and the SWFFT and fftMPI parallel FFT libraries. Success is measured by identifiable \u201clessons learned\u201d that are translated either directly into parent production application codes or into libraries, with demonstrated performance and\/or productivity improvement. The libraries and their use in CoPA\u2019s ECP application partner codes are also addressed. <\/jats:p>","DOI":"10.1177\/10943420211022829","type":"journal-article","created":{"date-parts":[[2021,7,2]],"date-time":"2021-07-02T06:02:34Z","timestamp":1625205754000},"page":"572-597","update-policy":"https:\/\/doi.org\/10.1177\/sage-journals-update-policy","source":"Crossref","is-referenced-by-count":30,"title":["Enabling particle applications for exascale computing platforms"],"prefix":"10.1177","volume":"35","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-0077-0537","authenticated-orcid":false,"given":"Susan M","family":"Mniszewski","sequence":"first","affiliation":[{"name":"Los Alamos National Laboratory, Los Alamos, NM, USA"}]},{"given":"James","family":"Belak","sequence":"additional","affiliation":[{"name":"Lawrence Livermore National Laboratory, Livermore, CA, USA"}]},{"given":"Jean-Luc","family":"Fattebert","sequence":"additional","affiliation":[{"name":"Oak Ridge National Laboratory, Oak Ridge, TN, USA"}]},{"given":"Christian FA","family":"Negre","sequence":"additional","affiliation":[{"name":"Los Alamos National Laboratory, Los Alamos, NM, USA"}]},{"given":"Stuart R","family":"Slattery","sequence":"additional","affiliation":[{"name":"Oak Ridge National Laboratory, Oak Ridge, TN, USA"}]},{"given":"Adetokunbo A","family":"Adedoyin","sequence":"additional","affiliation":[{"name":"Los Alamos National Laboratory, Los Alamos, NM, USA"}]},{"given":"Robert F","family":"Bird","sequence":"additional","affiliation":[{"name":"Los Alamos National Laboratory, Los Alamos, NM, USA"}]},{"given":"Choongseok","family":"Chang","sequence":"additional","affiliation":[{"name":"Princeton Plasma Physics Laboratory, Princeton, NJ, USA"}]},{"given":"Guangye","family":"Chen","sequence":"additional","affiliation":[{"name":"Los Alamos National Laboratory, Los Alamos, NM, USA"}]},{"given":"St\u00e9phane","family":"Ethier","sequence":"additional","affiliation":[{"name":"Princeton Plasma Physics Laboratory, Princeton, NJ, USA"}]},{"given":"Shane","family":"Fogerty","sequence":"additional","affiliation":[{"name":"Los Alamos National Laboratory, Los Alamos, NM, USA"}]},{"given":"Salman","family":"Habib","sequence":"additional","affiliation":[{"name":"Argonne National Laboratory, Lemont, IL, USA"}]},{"given":"Christoph","family":"Junghans","sequence":"additional","affiliation":[{"name":"Los Alamos National Laboratory, Los Alamos, NM, USA"}]},{"given":"Damien","family":"Lebrun-Grandi\u00e9","sequence":"additional","affiliation":[{"name":"Oak Ridge National Laboratory, Oak Ridge, TN, USA"}]},{"given":"Jamaludin","family":"Mohd-Yusof","sequence":"additional","affiliation":[{"name":"Los Alamos National Laboratory, Los Alamos, NM, USA"}]},{"given":"Stan G","family":"Moore","sequence":"additional","affiliation":[{"name":"Sandia National Laboratories, Albuquerque, NM, USA"}]},{"given":"Daniel","family":"Osei-Kuffuor","sequence":"additional","affiliation":[{"name":"Lawrence Livermore National Laboratory, Livermore, CA, USA"}]},{"given":"Steven J","family":"Plimpton","sequence":"additional","affiliation":[{"name":"Sandia National Laboratories, Albuquerque, NM, USA"}]},{"given":"Adrian","family":"Pope","sequence":"additional","affiliation":[{"name":"Argonne National Laboratory, Lemont, IL, USA"}]},{"given":"Samuel Temple","family":"Reeve","sequence":"additional","affiliation":[{"name":"Oak Ridge National Laboratory, Oak Ridge, TN, USA"}]},{"given":"Lee","family":"Ricketson","sequence":"additional","affiliation":[{"name":"Lawrence Livermore National Laboratory, Livermore, CA, USA"}]},{"given":"Aaron","family":"Scheinberg","sequence":"additional","affiliation":[{"name":"Jubilee Development, Washington, DC, USA"}]},{"given":"Amil Y","family":"Sharma","sequence":"additional","affiliation":[{"name":"Princeton Plasma Physics Laboratory, Princeton, NJ, USA"}]},{"given":"Michael E","family":"Wall","sequence":"additional","affiliation":[{"name":"Los Alamos National Laboratory, Los Alamos, NM, USA"}]}],"member":"179","published-online":{"date-parts":[[2021,7,1]]},"reference":[{"key":"bibr1-10943420211022829","unstructured":"Adedoyin AA, Negre CFA, Bock N, et al. (2019) Performance optimizations of recursive electronic structure solvers targeting multi-core architectures (LA-UR, 20\u201326665). arXiv:2102.08505."},{"key":"bibr2-10943420211022829","doi-asserted-by":"publisher","DOI":"10.1098\/rsta.2019.0056"},{"key":"bibr3-10943420211022829","doi-asserted-by":"publisher","DOI":"10.1088\/0004-637X\/765\/1\/39"},{"key":"bibr4-10943420211022829","doi-asserted-by":"publisher","DOI":"10.1109\/ExaMPI49596.2019.00007"},{"key":"bibr5-10943420211022829","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.98.146401"},{"key":"bibr6-10943420211022829","unstructured":"Bock N, Cawkwell MJ, Coe JD, et al. (2008) Latte. Available at: https:\/\/github.com\/lanl\/LATTE."},{"key":"bibr7-10943420211022829","doi-asserted-by":"publisher","DOI":"10.1007\/s11227-018-2533-0"},{"key":"bibr8-10943420211022829","doi-asserted-by":"publisher","DOI":"10.1088\/1742-6596\/180\/1\/012055"},{"key":"bibr9-10943420211022829","doi-asserted-by":"crossref","unstructured":"Brackbill JU, Forslund DW (1985) Simulation of low-frequency, electromagnetic phenomena in plasmas. In: Brackbill JU and Cohen BI (eds) Multiple Time Scales. Cambridge Mass: Academic Press.","DOI":"10.1016\/B978-0-12-123420-1.50014-8"},{"key":"bibr10-10943420211022829","doi-asserted-by":"publisher","DOI":"10.1016\/j.cpc.2015.08.008"},{"key":"bibr11-10943420211022829","doi-asserted-by":"publisher","DOI":"10.1016\/j.jcp.2011.05.031"},{"key":"bibr12-10943420211022829","doi-asserted-by":"publisher","DOI":"10.1016\/j.jcp.2012.04.040"},{"key":"bibr13-10943420211022829","doi-asserted-by":"publisher","DOI":"10.1016\/j.jcp.2020.109228"},{"key":"bibr14-10943420211022829","doi-asserted-by":"publisher","DOI":"10.1039\/c4cp00908h"},{"key":"bibr15-10943420211022829","doi-asserted-by":"publisher","DOI":"10.1142\/p251"},{"key":"bibr16-10943420211022829","doi-asserted-by":"publisher","DOI":"10.1016\/j.cpc.2017.12.010"},{"key":"bibr17-10943420211022829","unstructured":"Desai S, Reeve ST, Belak JF (2020) Implementing a neural network interatomic model with performance portability for emerging exascale architectures. arXiv:2002.00054."},{"key":"bibr18-10943420211022829","doi-asserted-by":"crossref","unstructured":"Dongarra J, Gates M, Haidar A, et al. (2014) Accelerating numerical dense linear algebra calculations with GPUs. In: Kindratenko V (ed) Numerical Computations with GPUs. New York: Springer.","DOI":"10.1007\/978-3-319-06548-9_1"},{"key":"bibr19-10943420211022829","doi-asserted-by":"publisher","DOI":"10.1016\/j.jpdc.2014.07.003"},{"key":"bibr20-10943420211022829","doi-asserted-by":"publisher","DOI":"10.1063\/1.470117"},{"key":"bibr21-10943420211022829","doi-asserted-by":"publisher","DOI":"10.1007\/3-540-47789-6_66"},{"key":"bibr22-10943420211022829","doi-asserted-by":"publisher","DOI":"10.1109\/SC.2016.88"},{"key":"bibr23-10943420211022829","unstructured":"Franchetti F, Spampinato DG, Kulkarni A, et al. (2020) FFT and solver libraries for exascale: FFTx and spectralpack. In: Exascale computing project (ECP) annual meeting poster, Houston, 3\u20137 February 2020."},{"key":"bibr24-10943420211022829","doi-asserted-by":"publisher","DOI":"10.1016\/j.jcp.2016.12.004"},{"key":"bibr25-10943420211022829","unstructured":"Gayatri R, Moore S, Weinberg E, et al. (2020) Rapid exploration of optimization strategies on advanced architectures using TestSNAP and LAMMPS. arXiv e-prints: arXiv:2011.12875."},{"key":"bibr26-10943420211022829","doi-asserted-by":"publisher","DOI":"10.2174\/1876534301003010036"},{"key":"bibr27-10943420211022829","doi-asserted-by":"crossref","unstructured":"Germann TC, McPherson AL, Belak JF, et al. (2013) Exascale co-design center for Materials in Extreme environments (ExMatEx) annual report\u2014year 2. Lawrence Livermore National Laboratory, Technical Report LLNL-SR-647437.","DOI":"10.2172\/1110306"},{"key":"bibr28-10943420211022829","unstructured":"Griebel M, Schneider M, Zenger C (1992) A combination technique for the solution of sparse grid problems. In: De Groen P and Beauwens R (eds) Iterative Methods in Linear Algebra. North Holland, Amsterdam."},{"key":"bibr29-10943420211022829","doi-asserted-by":"crossref","unstructured":"Habib S, Morozov V, Finkel H, et al. (2012) The universe at extreme scale: multi-petaflop sky simulation on the BG\/Q. arXiv e-prints: arXiv:1211.4864.","DOI":"10.1109\/SC.2012.106"},{"key":"bibr30-10943420211022829","doi-asserted-by":"publisher","DOI":"10.1016\/j.newast.2015.06.003"},{"key":"bibr31-10943420211022829","volume-title":"Computer Simulation Using Particles","author":"Hockney RW","year":"1989","edition":"1"},{"key":"bibr32-10943420211022829","doi-asserted-by":"publisher","DOI":"10.1063\/1.5143190"},{"key":"bibr33-10943420211022829","doi-asserted-by":"publisher","DOI":"10.1063\/1.5020792"},{"key":"bibr34-10943420211022829","doi-asserted-by":"publisher","DOI":"10.1086\/168419"},{"key":"bibr35-10943420211022829","doi-asserted-by":"crossref","unstructured":"Lebrun-Grandi\u00e9 D, Prokopenko A, Turcksin B, et al. (2019) ArborX: a performance portable search library. arXiv:1908.11807.","DOI":"10.1145\/3412558"},{"key":"bibr36-10943420211022829","doi-asserted-by":"publisher","DOI":"10.1142\/5340"},{"key":"bibr37-10943420211022829","doi-asserted-by":"publisher","DOI":"10.1017\/CBO9780511609633"},{"key":"bibr38-10943420211022829","doi-asserted-by":"publisher","DOI":"10.1038\/nmeth.4638"},{"key":"bibr39-10943420211022829","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.5b00552"},{"key":"bibr40-10943420211022829","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.8b00887"},{"key":"bibr41-10943420211022829","volume-title":"GPU Technology Conference","author":"Mohd-Yusof J","year":"2015"},{"key":"bibr42-10943420211022829","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.6b00154"},{"key":"bibr43-10943420211022829","doi-asserted-by":"publisher","DOI":"10.1063\/1.4952650"},{"key":"bibr44-10943420211022829","doi-asserted-by":"publisher","DOI":"10.1063\/1.1559913"},{"key":"bibr45-10943420211022829","doi-asserted-by":"publisher","DOI":"10.1016\/0021-9991(91)90040-R"},{"key":"bibr46-10943420211022829","volume-title":"The Large-Scale Structure of the Universe","author":"Peebles PJE","year":"1980"},{"key":"bibr47-10943420211022829","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.5b00916"},{"key":"bibr48-10943420211022829","doi-asserted-by":"publisher","DOI":"10.1006\/jcph.1995.1039"},{"key":"bibr49-10943420211022829","unstructured":"Plimpton S, Kohlmeyer A, Coffman P, et al. (2018) fftMPI, a library for performing 2d and 3d FFTs in parallel, version 00. Available at: https:\/\/www.osti.gov\/\/servlets\/purl\/1457552."},{"key":"bibr50-10943420211022829","unstructured":"Pope A, Daniel D, Frontiere N (2017) SWFFT: a stand-alone version of HACC\u2019s distributed-memory, pencil-decomposed, parallel 3D FFT. Available at: https:\/\/xgitlab.cels.anl.gov\/hacc\/SWFFT."},{"key":"bibr51-10943420211022829","doi-asserted-by":"publisher","DOI":"10.1088\/1361-6587\/59\/2\/024002"},{"key":"bibr52-10943420211022829","volume-title":"Proceeding of the 13th international computational accelerator physics conference","author":"Ricketson LF","year":"2018"},{"key":"bibr53-10943420211022829","doi-asserted-by":"publisher","DOI":"10.1016\/j.jcp.2020.109639"},{"key":"bibr54-10943420211022829","doi-asserted-by":"publisher","DOI":"10.1137\/1.9780898718003"},{"key":"bibr55-10943420211022829","volume-title":"Proceedings of SC19 conference","author":"Scheinberg A","year":"2019"},{"key":"bibr56-10943420211022829","doi-asserted-by":"publisher","DOI":"10.1016\/j.jcp.2018.09.038"},{"key":"bibr57-10943420211022829","unstructured":"The CP2K Developers Group (2020) DBCSR: distributed block compressed sparse row matrix library. Available at: https:\/\/github.com\/cp2k\/dbcsr."},{"key":"bibr58-10943420211022829","doi-asserted-by":"publisher","DOI":"10.1016\/j.jcp.2014.12.018"},{"key":"bibr59-10943420211022829","doi-asserted-by":"publisher","DOI":"10.1088\/0029-5515\/28\/11\/008"},{"key":"bibr60-10943420211022829","doi-asserted-by":"publisher","DOI":"10.1016\/j.nima.2018.01.035"},{"key":"bibr61-10943420211022829","doi-asserted-by":"publisher","DOI":"10.1016\/j.jcp.2013.03.010"},{"key":"bibr62-10943420211022829","doi-asserted-by":"publisher","DOI":"10.1006\/jcph.1995.1037"}],"container-title":["The International Journal of High Performance Computing Applications"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/journals.sagepub.com\/doi\/pdf\/10.1177\/10943420211022829","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/journals.sagepub.com\/doi\/full-xml\/10.1177\/10943420211022829","content-type":"application\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/journals.sagepub.com\/doi\/pdf\/10.1177\/10943420211022829","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/journals.sagepub.com\/doi\/pdf\/10.1177\/10943420211022829","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,3,2]],"date-time":"2025-03-02T02:25:00Z","timestamp":1740882300000},"score":1,"resource":{"primary":{"URL":"https:\/\/journals.sagepub.com\/doi\/10.1177\/10943420211022829"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2021,7,1]]},"references-count":62,"journal-issue":{"issue":"6","published-print":{"date-parts":[[2021,11]]}},"alternative-id":["10.1177\/10943420211022829"],"URL":"https:\/\/doi.org\/10.1177\/10943420211022829","relation":{},"ISSN":["1094-3420","1741-2846"],"issn-type":[{"value":"1094-3420","type":"print"},{"value":"1741-2846","type":"electronic"}],"subject":[],"published":{"date-parts":[[2021,7,1]]}}}