{"id":"https://openalex.org/W4409592095","doi":"https://doi.org/10.1177/10943420251331673","title":"A tale of two codes: CUDA vs OpenACC for mass-zero constrained dynamics","display_name":"A tale of two codes: CUDA vs OpenACC for mass-zero constrained dynamics","publication_year":2025,"publication_date":"2025-04-18","ids":{"openalex":"https://openalex.org/W4409592095","doi":"https://doi.org/10.1177/10943420251331673"},"language":"en","primary_location":{"id":"doi:10.1177/10943420251331673","is_oa":false,"landing_page_url":"https://doi.org/10.1177/10943420251331673","pdf_url":null,"source":{"id":"https://openalex.org/S60606485","display_name":"The International Journal of High Performance Computing Applications","issn_l":"1094-3420","issn":["1094-3420","1741-2846"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320017","host_organization_name":"SAGE Publishing","host_organization_lineage":["https://openalex.org/P4310320017"],"host_organization_lineage_names":["SAGE Publishing"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The International Journal of High Performance Computing Applications","raw_type":"journal-article"},"type":"article","indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://infoscience.epfl.ch/handle/20.500.14299/249635","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5010358571","display_name":"Alessia Vignolo","orcid":"https://orcid.org/0000-0002-9594-5159"},"institutions":[{"id":"https://openalex.org/I30771326","display_name":"Italian Institute of Technology","ror":"https://ror.org/042t93s57","country_code":"IT","type":"facility","lineage":["https://openalex.org/I30771326"]},{"id":"https://openalex.org/I4210090045","display_name":"Azienda Mobilit\u00e0 e Trasporti","ror":"https://ror.org/00be37468","country_code":"IT","type":"company","lineage":["https://openalex.org/I4210090045"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Alessia Vignolo","raw_affiliation_strings":["Computational and Chemical Biology, Fondazione Istituto Italiano di Tecnologia, Genova, Italy","Liguria Digitale, Genova, Italy"],"affiliations":[{"raw_affiliation_string":"Computational and Chemical Biology, Fondazione Istituto Italiano di Tecnologia, Genova, Italy","institution_ids":["https://openalex.org/I30771326"]},{"raw_affiliation_string":"Liguria Digitale, Genova, Italy","institution_ids":["https://openalex.org/I4210090045"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5090743481","display_name":"Taylor J. Baird","orcid":"https://orcid.org/0000-0001-8658-8527"},"institutions":[{"id":"https://openalex.org/I5124864","display_name":"\u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne","ror":"https://ror.org/02s376052","country_code":"CH","type":"education","lineage":["https://openalex.org/I2799323385","https://openalex.org/I5124864"]}],"countries":["CH"],"is_corresponding":false,"raw_author_name":"Taylor James Baird","raw_affiliation_strings":["Centre Europ\u00e9en de Calcul Atomique et Mol\u00e9culaire (CECAM), Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne, Lausanne, Switzerland"],"affiliations":[{"raw_affiliation_string":"Centre Europ\u00e9en de Calcul Atomique et Mol\u00e9culaire (CECAM), Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne, Lausanne, Switzerland","institution_ids":["https://openalex.org/I5124864"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5070653336","display_name":"Filippo Spiga","orcid":"https://orcid.org/0000-0003-1448-5304"},"institutions":[{"id":"https://openalex.org/I1304085615","display_name":"Nvidia (United Kingdom)","ror":"https://ror.org/02kr42612","country_code":"GB","type":"company","lineage":["https://openalex.org/I1304085615","https://openalex.org/I4210127875"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Filippo Spiga","raw_affiliation_strings":["NVIDIA Corporation, Cambridge, UK"],"affiliations":[{"raw_affiliation_string":"NVIDIA Corporation, Cambridge, UK","institution_ids":["https://openalex.org/I1304085615"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5071570611","display_name":"Claudia Canevari","orcid":null},"institutions":[{"id":"https://openalex.org/I30771326","display_name":"Italian Institute of Technology","ror":"https://ror.org/042t93s57","country_code":"IT","type":"facility","lineage":["https://openalex.org/I30771326"]},{"id":"https://openalex.org/I4210090045","display_name":"Azienda Mobilit\u00e0 e Trasporti","ror":"https://ror.org/00be37468","country_code":"IT","type":"company","lineage":["https://openalex.org/I4210090045"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Claudia Canevari","raw_affiliation_strings":["Computational and Chemical Biology, Fondazione Istituto Italiano di Tecnologia, Genova, Italy","Liguria Digitale, Genova, Italy"],"affiliations":[{"raw_affiliation_string":"Computational and Chemical Biology, Fondazione Istituto Italiano di Tecnologia, Genova, Italy","institution_ids":["https://openalex.org/I30771326"]},{"raw_affiliation_string":"Liguria Digitale, Genova, Italy","institution_ids":["https://openalex.org/I4210090045"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5083549930","display_name":"Alessandro Coretti","orcid":"https://orcid.org/0000-0002-7131-3210"},"institutions":[{"id":"https://openalex.org/I129774422","display_name":"University of Vienna","ror":"https://ror.org/03prydq77","country_code":"AT","type":"education","lineage":["https://openalex.org/I129774422"]}],"countries":["AT"],"is_corresponding":false,"raw_author_name":"Alessandro Coretti","raw_affiliation_strings":["Faculty of Physics, University of Vienna, Vienna, Austria"],"affiliations":[{"raw_affiliation_string":"Faculty of Physics, University of Vienna, Vienna, Austria","institution_ids":["https://openalex.org/I129774422"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5060343355","display_name":"Rodolphe Vuilleumier","orcid":"https://orcid.org/0000-0001-5386-699X"},"institutions":[{"id":"https://openalex.org/I39804081","display_name":"Sorbonne Universit\u00e9","ror":"https://ror.org/02en5vm52","country_code":"FR","type":"education","lineage":["https://openalex.org/I39804081"]},{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"funder","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I29607241","display_name":"\u00c9cole Normale Sup\u00e9rieure - PSL","ror":"https://ror.org/05a0dhs15","country_code":"FR","type":"funder","lineage":["https://openalex.org/I2746051580","https://openalex.org/I29607241"]},{"id":"https://openalex.org/I2746051580","display_name":"Universit\u00e9 Paris Sciences et Lettres","ror":"https://ror.org/013cjyk83","country_code":"FR","type":"education","lineage":["https://openalex.org/I2746051580"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Rodolphe Vuilleumier","raw_affiliation_strings":["PASTEUR, D\u00e9partement de chimie, \u00c9cole Normale Sup\u00e9rieure, PSL University, Sorbonne Universit\u00e9, CNRS, Paris, France"],"affiliations":[{"raw_affiliation_string":"PASTEUR, D\u00e9partement de chimie, \u00c9cole Normale Sup\u00e9rieure, PSL University, Sorbonne Universit\u00e9, CNRS, Paris, France","institution_ids":["https://openalex.org/I29607241","https://openalex.org/I39804081","https://openalex.org/I2746051580","https://openalex.org/I1294671590"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5021953983","display_name":"Andrea Cavalli","orcid":"https://orcid.org/0000-0002-6370-1176"},"institutions":[{"id":"https://openalex.org/I5124864","display_name":"\u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne","ror":"https://ror.org/02s376052","country_code":"CH","type":"education","lineage":["https://openalex.org/I2799323385","https://openalex.org/I5124864"]}],"countries":["CH"],"is_corresponding":false,"raw_author_name":"Andrea Cavalli","raw_affiliation_strings":["Centre Europ\u00e9en de Calcul Atomique et Mol\u00e9culaire (CECAM), Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne, Lausanne, Switzerland"],"affiliations":[{"raw_affiliation_string":"Centre Europ\u00e9en de Calcul Atomique et Mol\u00e9culaire (CECAM), Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne, Lausanne, Switzerland","institution_ids":["https://openalex.org/I5124864"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5086249503","display_name":"Sara Bonella","orcid":"https://orcid.org/0000-0003-4131-2513"},"institutions":[{"id":"https://openalex.org/I5124864","display_name":"\u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne","ror":"https://ror.org/02s376052","country_code":"CH","type":"education","lineage":["https://openalex.org/I2799323385","https://openalex.org/I5124864"]}],"countries":["CH"],"is_corresponding":true,"raw_author_name":"Sara Bonella","raw_affiliation_strings":["Centre Europ\u00e9en de Calcul Atomique et Mol\u00e9culaire (CECAM), Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne, Lausanne, Switzerland"],"affiliations":[{"raw_affiliation_string":"Centre Europ\u00e9en de Calcul Atomique et Mol\u00e9culaire (CECAM), Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne, Lausanne, Switzerland","institution_ids":["https://openalex.org/I5124864"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5004937122","display_name":"Sergio Decherchi","orcid":"https://orcid.org/0000-0001-8371-2270"},"institutions":[{"id":"https://openalex.org/I30771326","display_name":"Italian Institute of Technology","ror":"https://ror.org/042t93s57","country_code":"IT","type":"facility","lineage":["https://openalex.org/I30771326"]}],"countries":["IT"],"is_corresponding":true,"raw_author_name":"Sergio Decherchi","raw_affiliation_strings":["Data Science and Computation Facility, Fondazione, Istituto Italiano di Tecnologia, Genova, Italy"],"affiliations":[{"raw_affiliation_string":"Data Science and Computation Facility, Fondazione, Istituto Italiano di Tecnologia, Genova, Italy","institution_ids":["https://openalex.org/I30771326"]}]}],"institutions":[],"countries_distinct_count":5,"institutions_distinct_count":9,"corresponding_author_ids":["https://openalex.org/A5004937122","https://openalex.org/A5086249503"],"corresponding_institution_ids":["https://openalex.org/I30771326","https://openalex.org/I5124864"],"apc_list":null,"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":{"value":0.08212136,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"39","issue":"4","first_page":"502","last_page":"518"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10054","display_name":"Parallel Computing and Optimization Techniques","score":0.9998000264167786,"subfield":{"id":"https://openalex.org/subfields/1708","display_name":"Hardware and Architecture"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10054","display_name":"Parallel Computing and Optimization Techniques","score":0.9998000264167786,"subfield":{"id":"https://openalex.org/subfields/1708","display_name":"Hardware and Architecture"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11181","display_name":"Advanced Data Storage Technologies","score":0.9990000128746033,"subfield":{"id":"https://openalex.org/subfields/1705","display_name":"Computer Networks and Communications"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9980000257492065,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/cuda","display_name":"CUDA","score":0.9007798433303833},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.7780529260635376},{"id":"https://openalex.org/keywords/porting","display_name":"Porting","score":0.7521980404853821},{"id":"https://openalex.org/keywords/parallel-computing","display_name":"Parallel computing","score":0.7216998934745789},{"id":"https://openalex.org/keywords/code","display_name":"Code (set theory)","score":0.6763393878936768},{"id":"https://openalex.org/keywords/code-refactoring","display_name":"Code refactoring","score":0.6003544926643372},{"id":"https://openalex.org/keywords/flexibility","display_name":"Flexibility (engineering)","score":0.5438516736030579},{"id":"https://openalex.org/keywords/code-generation","display_name":"Code generation","score":0.5112254619598389},{"id":"https://openalex.org/keywords/computational-science","display_name":"Computational science","score":0.4734853506088257},{"id":"https://openalex.org/keywords/programming-language","display_name":"Programming language","score":0.2770869731903076},{"id":"https://openalex.org/keywords/software","display_name":"Software","score":0.2747833728790283},{"id":"https://openalex.org/keywords/operating-system","display_name":"Operating system","score":0.12277379631996155},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.09614041447639465}],"concepts":[{"id":"https://openalex.org/C2778119891","wikidata":"https://www.wikidata.org/wiki/Q477690","display_name":"CUDA","level":2,"score":0.9007798433303833},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7780529260635376},{"id":"https://openalex.org/C106251023","wikidata":"https://www.wikidata.org/wiki/Q851989","display_name":"Porting","level":3,"score":0.7521980404853821},{"id":"https://openalex.org/C173608175","wikidata":"https://www.wikidata.org/wiki/Q232661","display_name":"Parallel computing","level":1,"score":0.7216998934745789},{"id":"https://openalex.org/C2776760102","wikidata":"https://www.wikidata.org/wiki/Q5139990","display_name":"Code (set theory)","level":3,"score":0.6763393878936768},{"id":"https://openalex.org/C152752567","wikidata":"https://www.wikidata.org/wiki/Q116877","display_name":"Code refactoring","level":3,"score":0.6003544926643372},{"id":"https://openalex.org/C2780598303","wikidata":"https://www.wikidata.org/wiki/Q65921492","display_name":"Flexibility (engineering)","level":2,"score":0.5438516736030579},{"id":"https://openalex.org/C133162039","wikidata":"https://www.wikidata.org/wiki/Q1061077","display_name":"Code generation","level":3,"score":0.5112254619598389},{"id":"https://openalex.org/C459310","wikidata":"https://www.wikidata.org/wiki/Q117801","display_name":"Computational science","level":1,"score":0.4734853506088257},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.2770869731903076},{"id":"https://openalex.org/C2777904410","wikidata":"https://www.wikidata.org/wiki/Q7397","display_name":"Software","level":2,"score":0.2747833728790283},{"id":"https://openalex.org/C111919701","wikidata":"https://www.wikidata.org/wiki/Q9135","display_name":"Operating system","level":1,"score":0.12277379631996155},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.09614041447639465},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.0},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.0},{"id":"https://openalex.org/C26517878","wikidata":"https://www.wikidata.org/wiki/Q228039","display_name":"Key (lock)","level":2,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1177/10943420251331673","is_oa":false,"landing_page_url":"https://doi.org/10.1177/10943420251331673","pdf_url":null,"source":{"id":"https://openalex.org/S60606485","display_name":"The International Journal of High Performance Computing Applications","issn_l":"1094-3420","issn":["1094-3420","1741-2846"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320017","host_organization_name":"SAGE Publishing","host_organization_lineage":["https://openalex.org/P4310320017"],"host_organization_lineage_names":["SAGE Publishing"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The International Journal of High Performance Computing Applications","raw_type":"journal-article"},{"id":"pmh:oai:infoscience.epfl.ch:20.500.14299/249635","is_oa":true,"landing_page_url":"https://infoscience.epfl.ch/handle/20.500.14299/249635","pdf_url":null,"source":{"id":"https://openalex.org/S4306400487","display_name":"Infoscience (Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"research article"}],"best_oa_location":{"id":"pmh:oai:infoscience.epfl.ch:20.500.14299/249635","is_oa":true,"landing_page_url":"https://infoscience.epfl.ch/handle/20.500.14299/249635","pdf_url":null,"source":{"id":"https://openalex.org/S4306400487","display_name":"Infoscience (Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"research article"},"sustainable_development_goals":[{"score":0.44999998807907104,"id":"https://metadata.un.org/sdg/9","display_name":"Industry, innovation and infrastructure"}],"awards":[{"id":"https://openalex.org/G447281087","display_name":null,"funder_award_id":"205602","funder_id":"https://openalex.org/F4320320924","funder_display_name":"Schweizerischer Nationalfonds zur F\u00f6rderung der Wissenschaftlichen Forschung"}],"funders":[{"id":"https://openalex.org/F4320320924","display_name":"Schweizerischer Nationalfonds zur F\u00f6rderung der Wissenschaftlichen Forschung","ror":"https://ror.org/00yjd3n13"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":23,"referenced_works":["https://openalex.org/W1984222112","https://openalex.org/W2018408367","https://openalex.org/W2068658185","https://openalex.org/W2094045530","https://openalex.org/W2102182691","https://openalex.org/W2146747898","https://openalex.org/W2612954225","https://openalex.org/W2769331892","https://openalex.org/W2897561292","https://openalex.org/W2900876799","https://openalex.org/W2998313242","https://openalex.org/W3000288373","https://openalex.org/W3010044810","https://openalex.org/W3011745054","https://openalex.org/W3082389863","https://openalex.org/W3088718134","https://openalex.org/W3099571372","https://openalex.org/W3125565132","https://openalex.org/W3159840712","https://openalex.org/W3195293013","https://openalex.org/W4206771045","https://openalex.org/W4309187331","https://openalex.org/W4318711025"],"related_works":["https://openalex.org/W4313549863","https://openalex.org/W2621501241","https://openalex.org/W2208757713","https://openalex.org/W3177128669","https://openalex.org/W2991848348","https://openalex.org/W3189307731","https://openalex.org/W1428699136","https://openalex.org/W2949962288","https://openalex.org/W2364686214","https://openalex.org/W1998560227"],"abstract_inverted_index":{"Speed":[0],"and":[1,13,31,35,71,79,128],"efficiency":[2],"of":[3,59,83,114],"codes":[4],"for":[5,15,92],"atomistic":[6],"simulations":[7],"can":[8],"be":[9],"improved":[10],"through":[11],"refactoring":[12],"tailoring":[14],"GPU":[16,52],"architectures.":[17],"This":[18],"activity,":[19],"however,":[20],"comes":[21],"with":[22,97],"associated,":[23],"often":[24],"overlooked,":[25],"costs,":[26],"namely":[27],"a":[28,36,73,88,141],"reduced":[29],"readability":[30],"flexibility":[32],"upon":[33],"optimization":[34],"non-negligible":[37],"development":[38,131],"time.":[39],"The":[40],"first":[41,93],"element":[42],"becomes":[43],"particularly":[44],"cogent":[45],"when":[46],"who":[47],"carries":[48],"out":[49],"the":[50,57,60,84,101,111,116,130,155],"code":[51,118,123,142,157],"porting":[53],"task":[54],"is":[55,144],"not":[56,145],"creator":[58],"algorithm.":[61],"In":[62],"this":[63,122],"manuscript":[64],"we":[65,134],"investigate":[66],"these":[67],"issues":[68],"by":[69],"developing":[70],"comparing":[72],"CUDA":[74],"(Compute":[75],"Unified":[76],"Device":[77],"Architecture)":[78],"an":[80],"OpenACC":[81,138,156],"version":[82],"MaZe":[85],"simulative":[86],"engine,":[87],"recently":[89],"proposed":[90],"tool":[91],"principles":[94],"molecular":[95],"dynamics":[96],"interactions":[98],"computed":[99],"at":[100],"Orbital":[102],"Free":[103],"Density":[104],"Functional":[105],"level.":[106],"We":[107],"developed":[108],"in":[109,154],"approximately":[110],"same":[112],"amount":[113],"time":[115,132],"two":[117],"bases.":[119],"Given":[120],"that":[121,137,143],"bears":[124],"several":[125],"computational":[126],"bottlenecks,":[127],"given":[129],"restraints,":[133],"ultimately":[135],"found":[136],"leads":[139],"to":[140,148,164],"only":[146],"simpler":[147],"maintain,":[149],"but":[150],"also":[151],"faster,":[152],"as":[153],"base":[158],"more":[159],"routines":[160],"were":[161],"optimized":[162],"compared":[163],"CUDA.":[165]},"counts_by_year":[],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}
